#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            1
# Energy:          -7234.4374028 kJ/mol
# Relative energy: 0.0000000 kJ/mol
# Density:         1.501134506 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_1
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 7.492967340378789
_cell_length_b 9.098550316587072
_cell_length_c 10.152170274676134
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 53.138342397030911
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.330529304227937 0.965302557346316 0.105311384455763
C1_0 C -0.120505505010282 0.889188184565420 -0.077719847996978
C4_0 C -0.347681723453967 0.811849855619471 0.212937085534885
H1_0 H -0.045795931243084 0.951371658188524 -0.190620794466928
C2_0 C -0.064224277080587 0.749760801597185 -0.057928284150268
C3_0 C -0.194711175507472 0.704674531319107 0.108885693843566
C5_0 C -0.502581543651766 0.806854469554282 0.384510388003885
O1_0 O 0.096769658652090 0.661570873944765 -0.179428176939765
H3_0 H -0.176367818727643 0.598983630178371 0.149390559377821
N1_0 N -0.632511449218009 0.802648610764527 0.527644196117355
H2_0 H 0.191538353640736 0.718223166988542 -0.284966561369130
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            2
# Energy:          -7233.6952428 kJ/mol
# Relative energy: 0.7421600 kJ/mol
# Density:         1.493205614 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_2
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 7.242543360462990
_cell_length_b 8.308535480949521
_cell_length_c 9.251372526493386
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.373134004903640 0.847427985552012 0.825169493869780
C1_0 C 0.363188362347910 0.660003220520597 0.899744084303554
C4_0 C 0.388076684786977 0.936604702844768 0.993997414928731
H1_0 H 0.344587721761080 0.555572293271822 0.830731328410151
C2_0 C 0.372259203857585 0.664559959446242 1.049630949569165
C3_0 C 0.386071146238700 0.823366033353036 1.104092366999632
C5_0 C 0.402749803637439 1.103704535309350 1.007322592228269
O1_0 O 0.367562749001647 0.536383070405276 1.139817412692034
H3_0 H 0.396980296537820 0.853388278844105 1.217896133843938
N1_0 N 0.414134153727009 1.243516285333447 1.016590802137690
H2_0 H 0.380718043409525 0.433380384289112 1.084517003399615
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            3
# Energy:          -7233.6437511 kJ/mol
# Relative energy: 0.7936517 kJ/mol
# Density:         1.500592963 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_3
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 4.002373309893302
_cell_length_b 7.277576141966089
_cell_length_c 9.509529470825825
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.525142682846138
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.639497394599386 0.627315818200275 -0.585833729768282
C1_0 C -0.798107815737194 0.821829399294980 -0.660622979787137
C4_0 C -0.506487634133397 0.545901306264155 -0.748398272464075
H1_0 H -0.923633813084982 0.923595018025031 -0.595783633002739
C2_0 C -0.752550462797874 0.824682365774988 -0.805404121870427
C3_0 C -0.583401097403009 0.666274172289566 -0.855979807618739
C5_0 C -0.341643140834366 0.376934198689517 -0.760142244835787
O1_0 O -0.853452707181607 0.957569760254800 -0.894454980553778
H3_0 H -0.519159935229706 0.640173990915272 -0.965294219524793
N1_0 N -0.205189056834190 0.235489817435032 -0.768247451879219
H2_0 H -0.978735578733040 1.055556818856384 -0.842565453518882
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            4
# Energy:          -7233.6414730 kJ/mol
# Relative energy: 0.7959299 kJ/mol
# Density:         1.483279281 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 7.576631678141147
_cell_length_b 8.330285473354570
_cell_length_c 10.453960066397306
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 58.144194197018798
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.303209498687923 0.080247027528931 -0.339478040269906
C1_0 C -0.280650774933822 -0.107090078847255 -0.412558495832849
C4_0 C -0.253678286278771 0.169811539325002 -0.504669980379717
H1_0 H -0.294800397781046 -0.211454841116787 -0.345619376433854
C2_0 C -0.238440176191468 -0.101824682329151 -0.558949028796331
C3_0 C -0.222180476923303 0.057102112576698 -0.612224788675502
C5_0 C -0.244544824365092 0.337027590076628 -0.518283801450509
O1_0 O -0.211943472086382 -0.228828351086568 -0.647870012656636
H3_0 H -0.185960409574026 0.086473283636881 -0.724667343360498
N1_0 N -0.237118807089436 0.476851659228015 -0.527357065520774
H2_0 H -0.224629461445455 -0.332367496554698 -0.595090063013330
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            5
# Energy:          -7233.5411867 kJ/mol
# Relative energy: 0.8962161 kJ/mol
# Density:         1.48795597 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_5
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 13.273517353125067
_cell_length_b 8.316189070462752
_cell_length_c 14.847758292239654
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 137.021314096067101
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -1.343940355672772 -0.087758652050699 -0.495652905122614
C1_0 C -1.415991510609598 0.099577078438092 -0.558712194659008
C4_0 C -1.509475734969742 -0.178151402582940 -0.633316666282081
H1_0 H -1.348194525926123 0.204459331508919 -0.500815169088359
C2_0 C -1.562476269793133 0.093842562832168 -0.682312889193138
C3_0 C -1.616460331889798 -0.065458115759883 -0.724980890068899
C5_0 C -1.523480370490818 -0.345564072293279 -0.641186923268811
O1_0 O -1.650737716425244 0.220682597512433 -0.758361407408356
H3_0 H -1.729029759398138 -0.095046937642331 -0.817407473779154
N1_0 N -1.532910047456654 -0.485578603084159 -0.646387420113391
H2_0 H -1.598702457957831 0.324354278328385 -0.711484639400915
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            6
# Energy:          -7233.5172404 kJ/mol
# Relative energy: 0.9201624 kJ/mol
# Density:         1.4876785 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_6
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 6.852498902728943
_cell_length_b 8.278142516095167
_cell_length_c 10.500349227399521
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 110.265998083234436
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.305012926235185 0.570374943805371 -0.225299596341315
C1_0 C -0.279464115719934 0.383683460890000 -0.286274925276855
C4_0 C -0.252535188369691 0.664171007722203 -0.357206484593173
H1_0 H -0.293406178092482 0.277150808529368 -0.229869923187752
C2_0 C -0.232396971646493 0.392094357586313 -0.404570788144066
C3_0 C -0.216798394206765 0.553192536562833 -0.445532868647795
C5_0 C -0.252693870328803 0.832656321783634 -0.367280048136014
O1_0 O -0.200588093735013 0.265864462703058 -0.476847965303435
H3_0 H -0.180035695481939 0.586310241051641 -0.534639107130968
N1_0 N -0.253578754686324 0.973303397671946 -0.375439827288792
H2_0 H -0.218922518129971 0.161323047245624 -0.434306340357955
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            7
# Energy:          -7233.0540042 kJ/mol
# Relative energy: 1.3833986 kJ/mol
# Density:         1.481600523 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_7
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 14.019321945331027
_cell_length_b 8.269165596744001
_cell_length_c 10.415829261849741
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 111.673459270882205
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.595843812138452 -0.167271026120102 -0.574377447122992
C1_0 C -0.606954162256304 -0.353974768566662 -0.647929545144956
C4_0 C -0.626045029261157 -0.072834202205033 -0.732891795000150
H1_0 H -0.597105962952019 -0.460998341485818 -0.584058953996134
C2_0 C -0.633173652689779 -0.345117992123297 -0.790037689618284
C3_0 C -0.644299840637357 -0.183755884940807 -0.839047723174600
C5_0 C -0.628078337331988 0.095837558712753 -0.743613735290017
O1_0 O -0.649166113133281 -0.471018474095276 -0.878328631017312
H3_0 H -0.666064483172734 -0.150338920533487 -0.946854996030661
N1_0 N -0.628688304859491 0.236600101750582 -0.752301290657684
H2_0 H -0.640953661221479 -0.575812714042299 -0.827141588076314
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            8
# Energy:          -7232.8724810 kJ/mol
# Relative energy: 1.5649219 kJ/mol
# Density:         1.459565941 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_8
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2
_cell_length_a 10.780238641400176
_cell_length_b 6.347409469164508
_cell_length_c 8.323246468112812
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.257464009937171 0.750000000000000 0.060069798840360
C1_0 C 0.193462869417108 0.750000000000000 -0.127707234624722
C4_0 C 0.112505769131531 0.750000000000000 0.149515567744061
H1_0 H 0.254093564058272 0.750000000000000 -0.231682241816251
C2_0 C 0.064686102611664 0.750000000000000 -0.122571196353217
C3_0 C 0.018044984772178 0.750000000000000 0.036761654577410
C5_0 C 0.100964973478165 0.750000000000000 0.316904127326108
O1_0 O -0.013664527136964 0.750000000000000 -0.249021029066834
H3_0 H -0.080010227404789 0.750000000000000 0.066252759749459
N1_0 N 0.092733857318356 0.750000000000000 0.456665379417783
H2_0 H 0.032726528442955 0.750000000000000 -0.353440214753390
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            9
# Energy:          -7232.7946774 kJ/mol
# Relative energy: 1.6427254 kJ/mol
# Density:         1.495430756 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_9
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 3.936399159729972
_cell_length_b 7.288145903717199
_cell_length_c 19.375765458160487
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.584764327237102 0.936877754503575 0.455465490930921
C1_0 C 0.747587119366162 1.130693966693134 0.418302158056119
C4_0 C 0.484535824559245 0.846159288146796 0.375231866282973
H1_0 H 0.851397180714281 1.239164077924521 0.450233567603448
C2_0 C 0.730653009255476 1.125585008271926 0.346772669332335
C3_0 C 0.577395811087658 0.962260140355073 0.321989668216294
C5_0 C 0.330104060871465 0.673991790828344 0.368955951933287
O1_0 O 0.842477443892602 1.255257736883978 0.302624704481612
H3_0 H 0.534819977460297 0.929972146202290 0.267985203639692
N1_0 N 0.201995549108615 0.530177441014199 0.363978179345868
H2_0 H 0.967662390298300 1.353954936827304 0.327928307211755
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            10
# Energy:          -7232.7863378 kJ/mol
# Relative energy: 1.6510650 kJ/mol
# Density:         1.418227262 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_10
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 15.640321278545340
_cell_length_b 5.233332266949017
_cell_length_c 14.337548939613386
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.325377607770221
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.638039739733793 0.676803946747580 -0.691625753802596
C1_0 C 0.742293874938885 0.695616600315336 -0.661390101766691
C4_0 C 0.611755751714267 0.948486962725048 -0.627297982315359
H1_0 H 0.787977581658799 0.551518043961401 -0.685653252778170
C2_0 C 0.756724002170971 0.903080673655266 -0.603844385084757
C3_0 C 0.681638140910501 1.048608070693593 -0.583964738127084
C5_0 C 0.528901532341024 1.050341490498119 -0.622922517248938
O1_0 O 0.831930710122420 0.970452306890105 -0.568245405259149
H3_0 H 0.678048994082194 1.216843631708394 -0.539442181447769
N1_0 N 0.460528239248226 1.140137356807272 -0.618661328061360
H2_0 H 0.877872321530712 0.845487410699084 -0.587531650555869
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            11
# Energy:          -7232.5921442 kJ/mol
# Relative energy: 1.8452586 kJ/mol
# Density:         1.49186694 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_11
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 17.048982023162914
_cell_length_b 3.903876272539900
_cell_length_c 8.371760165663257
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.709866296987958 0.469427550348698 0.148082735807263
C1_0 C 0.673234459507671 0.539876009982473 -0.038853094174008
C4_0 C 0.624944635520409 0.626348083953202 0.235519823321491
H1_0 H 0.707331044928900 0.470584566376670 -0.143349776802853
C2_0 C 0.598464727300400 0.680969069348941 -0.035199010983910
C3_0 C 0.570684527864781 0.730821310462002 0.122686402649122
C5_0 C 0.617299289847422 0.637253557717809 0.401843814993840
O1_0 O 0.553794308262721 0.766801471756616 -0.161939162636362
H3_0 H 0.513868406502350 0.837308968774419 0.152924953895970
N1_0 N 0.612809242597099 0.645900218180571 0.540927966262064
H2_0 H 0.580475641786467 0.710374341624946 -0.264969241432617
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            12
# Energy:          -7232.5838276 kJ/mol
# Relative energy: 1.8535752 kJ/mol
# Density:         1.494524029 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_12
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 3.951786534716391
_cell_length_b 7.260689513194594
_cell_length_c 19.457031177048286
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.929653915231626
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.526903116631732 0.712758367312012 -0.045080477103688
C1_0 C -0.704813879595892 0.906245089337645 -0.082945059844040
C4_0 C -0.442080120314093 0.624311470330799 -0.124626523569807
H1_0 H -0.806629174200188 1.013207594004475 -0.051776684669721
C2_0 C -0.702974446573467 0.903091123281388 -0.154212708187810
C3_0 C -0.550397823054043 0.741229086544893 -0.178233257464759
C5_0 C -0.283777527959853 0.453068046418230 -0.130154287647697
O1_0 O -0.828849797304104 1.033897878263211 -0.198565177750239
H3_0 H -0.518673745281244 0.710397630816199 -0.231895109841695
N1_0 N -0.152983660601276 0.309998335116842 -0.134773823155530
H2_0 H -0.942189916086256 1.132972855068870 -0.173162325292322
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            13
# Energy:          -7231.9290396 kJ/mol
# Relative energy: 2.5083632 kJ/mol
# Density:         1.459616125 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_13
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 8.302646391310414
_cell_length_b 10.477194589375626
_cell_length_c 13.093964441394254
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.418860237771757 0.456979327357222 0.644952363924210
C1_0 C 0.606445338375108 0.522461019711337 0.636816388388132
C4_0 C 0.328155278482341 0.603588394628437 0.624573412548251
H1_0 H 0.711354733995913 0.461205122641043 0.643362242970202
C2_0 C 0.600577401767924 0.653411491151269 0.620359931040160
C3_0 C 0.440937014614934 0.700004369883718 0.612820331230138
C5_0 C 0.160698767746405 0.613214034965777 0.615854751404210
O1_0 O 0.727579956075120 0.733170150429194 0.610888657917710
H3_0 H 0.411216426650394 0.798783170526552 0.596807100910631
N1_0 N 0.020940407211499 0.619754431293218 0.607685127401358
H2_0 H 0.831490436417892 0.684633450884573 0.611866012367588
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            14
# Energy:          -7231.9143257 kJ/mol
# Relative energy: 2.5230771 kJ/mol
# Density:         1.491041663 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P c'
_symmetry_Int_Tables_number 7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
_cell_length_a 3.878146959335974
_cell_length_b 8.590516450393411
_cell_length_c 9.358851858080811
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 63.384999453767001
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -1.323752182983527 0.920869292578925 0.665312131704712
C1_0 C -1.068971703742249 0.847152072467506 0.477321782078628
C4_0 C -1.257713308374322 0.751151498948553 0.750361345521120
H1_0 H -1.033127420095947 0.915212912898349 0.373990338224115
C2_0 C -0.933641396506987 0.697752391161544 0.478790885245721
C3_0 C -1.043706985326864 0.642319918838232 0.635902554637592
C5_0 C -1.406101892621574 0.736904792540352 0.916302064938593
O1_0 O -0.719833961775859 0.608391714891387 0.351016310358052
H3_0 H -0.969830665303918 0.528509778740990 0.664036577656609
N1_0 N -1.528142330448892 0.728544986457037 1.054970781629065
H2_0 H -0.657790569419860 0.663681467142748 0.248457173005794
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            15
# Energy:          -7231.9075878 kJ/mol
# Relative energy: 2.5298150 kJ/mol
# Density:         1.471717706 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 3.852757041895890
_cell_length_b 9.300238896753532
_cell_length_c 15.915039495459350
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 97.914462958933726
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -1.123506468661631 0.927330049566883 -0.396790647287975
C1_0 C -0.896789222988477 0.877939965699332 -0.301761113399502
C4_0 C -1.104726381611863 0.753943626742675 -0.436040287923254
H1_0 H -0.828700767240093 0.958547907613645 -0.253157717162901
C2_0 C -0.806991322547746 0.733461315116274 -0.299618951560800
C3_0 C -0.927709610458437 0.661439241101191 -0.376506709263869
C5_0 C -1.262675781687116 0.720890566107868 -0.518167705688328
O1_0 O -0.624083751240932 0.661823717417712 -0.233982454675546
H3_0 H -0.884661217318683 0.547961262890487 -0.387576372873814
N1_0 N -1.396539562203892 0.694883577993762 -0.586954257272033
H2_0 H -0.549654478498854 0.727115922043658 -0.185074968766011
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            16
# Energy:          -7231.8273127 kJ/mol
# Relative energy: 2.6100901 kJ/mol
# Density:         1.451689449 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_16
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -x,y+1/2,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 8.292084306972495
_cell_length_b 13.087577660640186
_cell_length_c 10.552968951374204
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.429411428523918 0.643430390483316 0.461645748005678
C1_0 C -0.616829410643929 0.639672394618024 0.528055857340429
C4_0 C -0.338154073378920 0.622196758773553 0.606899147975435
H1_0 H -0.721912318016103 0.647472259866280 0.467630098899854
C2_0 C -0.610539230726176 0.622928153621328 0.657969532108813
C3_0 C -0.450568883489630 0.612854593936814 0.703376337017893
C5_0 C -0.170486859390198 0.613356574406682 0.616214021909247
O1_0 O -0.737451749660864 0.614428381490984 0.737494950134959
H3_0 H -0.420484840444457 0.596923454528510 0.801424431813846
N1_0 N -0.030430563719347 0.606002758180357 0.622839812958486
H2_0 H -0.841336709361296 0.614513196390026 0.689209432940629
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            17
# Energy:          -7231.7849614 kJ/mol
# Relative energy: 2.6524414 kJ/mol
# Density:         1.448887158 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_17
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.872717473304590
_cell_length_b 5.824335824453955
_cell_length_c 16.853781574973375
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 84.402154774687034
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.658190952743538 0.030687563613093 0.797739919480534
C1_0 C -0.800316766952157 0.272383497623155 0.832294604553827
C4_0 C -0.469574957169227 0.052907623268601 0.870296101872281
H1_0 H -0.946282181121892 0.333449955249165 0.803651076360872
C2_0 C -0.705918761667027 0.368477732006950 0.897034846282075
C3_0 C -0.514705692715082 0.242838955036623 0.918771553220367
C5_0 C -0.299177771367559 -0.111541767398286 0.877525378434129
O1_0 O -0.777036699088834 0.559743409117549 0.937243168650475
H3_0 H -0.414670407126916 0.290157295790328 0.967283737199607
N1_0 N -0.156979623446339 -0.248347032696146 0.884088672957191
H2_0 H -0.918740093871082 0.622918841587859 0.916908069148988
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            18
# Energy:          -7231.7172601 kJ/mol
# Relative energy: 2.7201427 kJ/mol
# Density:         1.486450803 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_18
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 3.881534057940149
_cell_length_b 8.347248472386793
_cell_length_c 8.829207415171091
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 77.807917741495118
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.178761672754329 0.009745089354733 -0.581914714576336
C1_0 C -0.218453803785922 0.196561687331589 -0.654816892471770
C4_0 C -0.243987817881621 -0.079310704207334 -0.751015956042961
H1_0 H -0.194273035323911 0.301961750864509 -0.586070664630014
C2_0 C -0.281516105275500 0.191771040096404 -0.803853145934520
C3_0 C -0.296533933676216 0.033077164522424 -0.859144343545242
C5_0 C -0.240401205965473 -0.246145327130811 -0.766635409210413
O1_0 O -0.326255334403731 0.318461950728648 -0.892475430245757
H3_0 H -0.342998148025781 0.001766583376649 -0.972298738390530
N1_0 N -0.238686391718985 -0.385600654881649 -0.776550496714433
H2_0 H -0.289904056547947 0.421706089944838 -0.840522803599656
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            19
# Energy:          -7231.7097214 kJ/mol
# Relative energy: 2.7276814 kJ/mol
# Density:         1.433253113 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_19
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 8.285277985274840
_cell_length_b 10.723907604148078
_cell_length_c 13.055344011580273
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.054706807748862 0.260105170755168 0.388375582609181
C1_0 C -0.132385231975078 0.326404883790077 0.382976148562037
C4_0 C 0.147507092570075 0.404194404326464 0.377762083087229
H1_0 H -0.238144711108548 0.266934556411462 0.385417684878736
C2_0 C -0.124594812405503 0.455193005003954 0.373245670395980
C3_0 C 0.036110988660314 0.500104034302266 0.370085632180129
C5_0 C 0.315812182018095 0.414155396716573 0.380226967826178
O1_0 O -0.251020045766142 0.534372610127536 0.366454872564479
H3_0 H 0.067959964426877 0.597812927500784 0.362358834999249
N1_0 N 0.456282755803353 0.421648095977144 0.382662208697858
H2_0 H -0.355268715405559 0.487597474132646 0.372335783093152
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            20
# Energy:          -7231.6729436 kJ/mol
# Relative energy: 2.7644592 kJ/mol
# Density:         1.449998733 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_20
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 7.831963914262227
_cell_length_b 9.848774466137128
_cell_length_c 7.481391006611572
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 83.430023211792559
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.726860363046215 0.088429488517899 -0.465109853366836
C1_0 C -0.925269100900262 0.144057196526476 -0.378592888058729
C4_0 C -0.659178459648311 0.253265668429977 -0.516447718379394
H1_0 H -1.019950360028799 0.071579966590666 -0.320935254989288
C2_0 C -0.940661245891143 0.283926740015171 -0.389103755225313
C3_0 C -0.787830422752323 0.347373729343472 -0.468211271616828
C5_0 C -0.492177770700545 0.275739708537178 -0.599043810830607
O1_0 O -1.082210639335189 0.357535932264714 -0.331760328348802
H3_0 H -0.774855255567865 0.456082069994051 -0.490490286709167
N1_0 N -0.351395473506695 0.289610936414956 -0.667297131337942
H2_0 H -1.175787726253296 0.296342567432404 -0.277116384172152
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            21
# Energy:          -7231.6633891 kJ/mol
# Relative energy: 2.7740138 kJ/mol
# Density:         1.434507738 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_21
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 12.850376974564158
_cell_length_b 8.794535483122566
_cell_length_c 5.127547557387964
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.423212029962729 0.595023778274979 0.493385865471274
C1_0 C -0.349423871874094 0.666786300992274 0.741182288076871
C4_0 C -0.512904045909644 0.741104205800932 0.526108271218420
H1_0 H -0.277953858803318 0.610273582692675 0.797790546961567
C2_0 C -0.391393452138406 0.798891957563577 0.845875654148126
C3_0 C -0.485700623597112 0.841688487935964 0.722786283784321
C5_0 C -0.601143388092820 0.746128453498715 0.366903418142022
O1_0 O -0.350826917122275 0.881904593780633 1.043406289675679
H3_0 H -0.531934803145329 0.940781126087327 0.773264274010462
N1_0 N -0.674329427035385 0.747486597997466 0.231922181328573
H2_0 H -0.287299926326115 0.829891078432043 1.113246356382686
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            22
# Energy:          -7231.5019921 kJ/mol
# Relative energy: 2.9354107 kJ/mol
# Density:         1.44322059 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_22
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.816179585615800
_cell_length_b 10.172919493686789
_cell_length_c 9.872756697605865
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 99.590923800210916
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.710785183905129 0.904552493483205 0.064693720368537
C1_0 C -0.912604158769750 0.834060172691911 0.148341888065376
C4_0 C -0.645458532003398 0.754728733595419 -0.003229011690385
H1_0 H -1.007244847687364 0.894534687678056 0.210885550109118
C2_0 C -0.930908556704690 0.699637258306811 0.124976585914895
C3_0 C -0.777718880959680 0.653461929698330 0.037893747119553
C5_0 C -0.477694450515992 0.749751545752003 -0.089531856869039
O1_0 O -1.078267006621523 0.617161566969555 0.175994138291904
H3_0 H -0.768309137102783 0.552092220848568 0.004535373531145
N1_0 N -0.335777828544369 0.751422399446593 -0.160413887941793
H2_0 H -1.172237947640382 0.668339188319689 0.234092654579590
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            23
# Energy:          -7231.4503255 kJ/mol
# Relative energy: 2.9870773 kJ/mol
# Density:         1.515088074 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_23
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 7.570089722810539
_cell_length_b 9.917328623819907
_cell_length_c 7.308155084102081
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.323658935353926 0.563416381365601 0.627860042600163
C1_0 C 0.403062567002869 0.656713259113481 0.450046091200331
C4_0 C 0.274635927507101 0.707875642975367 0.751794265060518
H1_0 H 0.454678825868501 0.607039741335054 0.329143055386372
C2_0 C 0.391303747193933 0.794321550250926 0.481778110772725
C3_0 C 0.318590257423261 0.823825381022890 0.656023974952413
C5_0 C 0.196923004347763 0.700186200818253 0.925323029654530
O1_0 O 0.440661844802860 0.893521864413898 0.366053671875799
H3_0 H 0.300868742316926 0.925186990634262 0.708903878173421
N1_0 N 0.131355560882422 0.694274626371156 1.069694420744582
H2_0 H 0.504133018377360 0.855310648220652 0.257872611079146
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            24
# Energy:          -7231.3844606 kJ/mol
# Relative energy: 3.0529422 kJ/mol
# Density:         1.488815881 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_24
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 3.858608761123191
_cell_length_b 16.317964284633661
_cell_length_c 9.161419634576157
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 75.448715113311309
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.795644754288189 0.097445310416255 0.069872727277608
C1_0 C -0.936696035529718 0.195964979213620 0.103587378796180
C4_0 C -1.034377179583431 0.067254413106318 0.248371367795152
H1_0 H -0.849735803115536 0.241241006043934 0.015680952472457
C2_0 C -1.159705959636386 0.206229666318233 0.246737812480389
C3_0 C -1.216456263780857 0.132384113228465 0.330703531676155
C5_0 C -1.015858206245992 -0.013934183887886 0.294504890416742
O1_0 O -1.315591153871025 0.277184381498802 0.305754317373345
H3_0 H -1.379247919121690 0.126971420335160 0.445688826538401
N1_0 N -0.991716952599529 -0.082183274781160 0.329606630381933
H2_0 H -1.201629418539762 0.324828615999148 0.243787770764703
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            25
# Energy:          -7231.3681497 kJ/mol
# Relative energy: 3.0692531 kJ/mol
# Density:         1.478875178 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_25
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 7.400098749104727
_cell_length_b 8.232532467528527
_cell_length_c 9.226540211172601
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.560868503986592 0.354281573654010 0.084088022971984
C1_0 C 0.567549683238551 0.167522567387336 0.005334885702223
C4_0 C 0.625459148149016 0.448113575968479 -0.075531671790264
H1_0 H 0.530787105068774 0.060936701342783 0.068087876293132
C2_0 C 0.618917531050124 0.175465184546134 -0.139281783826565
C3_0 C 0.652154949496127 0.336314394455119 -0.186227932954750
C5_0 C 0.646620609290371 0.616740355788569 -0.082349609567338
O1_0 O 0.636013742849044 0.047877948428803 -0.230835655299078
H3_0 H 0.695813616951931 0.367815885432869 -0.295028682559522
N1_0 N 0.663475185040205 0.757680782279819 -0.088717268342991
H2_0 H 0.642914425370899 -0.055725931989833 -0.174364413626831
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            26
# Energy:          -7231.2037566 kJ/mol
# Relative energy: 3.2336462 kJ/mol
# Density:         1.481229128 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_26
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4_3 2_1 2'
_symmetry_Int_Tables_number 96
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -y+1/2,x+1/2,z+3/4
4 y+1/2,-x+1/2,z+1/4
5 -x+1/2,y+1/2,-z+3/4
6 x+1/2,-y+1/2,-z+1/4
7 y,x,-z
8 -y,-x,-z+1/2
_cell_length_a 5.866481965689926
_cell_length_b 5.866481965689926
_cell_length_c 32.613216828050533
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.244394404374267 0.895927618048042 -0.399683365060666
C1_0 C -0.002294811340471 1.027593535662141 -0.416654523349316
C4_0 C -0.218540270482448 0.685690293530368 -0.436720127306222
H1_0 H 0.056659953755546 1.182175519129364 -0.401847264681019
C2_0 C 0.096920330924510 0.914141927655095 -0.449503579014896
C3_0 C -0.026949445748311 0.716721362210765 -0.460920491018617
C5_0 C -0.383847737119364 0.515614405179080 -0.441150929969736
O1_0 O 0.288769062474788 0.974362876794035 -0.469504563961494
H3_0 H 0.019459293643146 0.602769418276340 -0.485726447009216
N1_0 N -0.522476716245695 0.374400791324032 -0.444833499038236
H2_0 H 0.347359301828091 1.123674992020136 -0.459049588893635
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            27
# Energy:          -7231.1962132 kJ/mol
# Relative energy: 3.2411896 kJ/mol
# Density:         1.44511701 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_27
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.297619690449151
_cell_length_b 10.493776256906186
_cell_length_c 6.850612568095597
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 105.350291728171825
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.267854879745101 0.991672573853808 -0.780359635279236
C1_0 C -0.073610476583821 1.056919081549318 -0.742375062409901
C4_0 C -0.344811688022051 1.130908214365450 -0.702764882504050
H1_0 H 0.026141034649419 1.000425620101423 -0.772986440740645
C2_0 C -0.066525456645839 1.181376838677253 -0.671666144693963
C3_0 C -0.222811083813356 1.224338203196687 -0.650148235287587
C5_0 C -0.509793762180586 1.139645710151071 -0.689160888231231
O1_0 O 0.068968646757222 1.257761349454239 -0.624846662618256
H3_0 H -0.244433769891754 1.318751771979043 -0.597373790495758
N1_0 N -0.646516902560396 1.147152846578197 -0.674622710127546
H2_0 H 0.168761015010593 1.212204297066135 -0.646363163032465
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            28
# Energy:          -7231.1606505 kJ/mol
# Relative energy: 3.2767523 kJ/mol
# Density:         1.438423001 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_28
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 5.874161432230933
_cell_length_b 5.753251583863443
_cell_length_c 8.585715570135349
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 84.771206513794823
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.656276217610678 0.133669002863840 0.592915365824856
C1_0 C -0.800967992466703 -0.106826985988267 0.664798342113287
C4_0 C -0.474193957822215 0.121372474245479 0.740580583077029
H1_0 H -0.944413193433844 -0.172621564439331 0.607100008522159
C2_0 C -0.712814363689255 -0.195047122944641 0.797449338611592
C3_0 C -0.524070046046520 -0.064191772075863 0.840768234473259
C5_0 C -0.303496149112367 0.288103518996197 0.753000105813999
O1_0 O -0.788340543931493 -0.383032618933400 0.880887725739283
H3_0 H -0.429126885111110 -0.100341119289448 0.940759454729587
N1_0 N -0.161652292636174 0.427553773038013 0.764318994548638
H2_0 H -0.925800506016667 -0.450374539472579 0.836764828283917
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            29
# Energy:          -7231.0853874 kJ/mol
# Relative energy: 3.3520154 kJ/mol
# Density:         1.449085582 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_29
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 7.241307663213545
_cell_length_b 8.280882450894953
_cell_length_c 10.435449638644856
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 66.452950246957428
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.213344885439245 0.086325879325358 -0.035132817607972
C1_0 C -0.230869244379461 -0.100958244448347 -0.097123590533280
C4_0 C -0.253693544511510 0.179128172510123 -0.170335399270121
H1_0 H -0.217370811496322 -0.206969921668657 -0.040326838454115
C2_0 C -0.264799894250050 -0.093456568033886 -0.218956258733138
C3_0 C -0.278588377040787 0.067128056009339 -0.260895594469621
C5_0 C -0.268872292284998 0.347293058229214 -0.174431007898202
O1_0 O -0.286005104717012 -0.220124769424695 -0.293631491515046
H3_0 H -0.310458506039591 0.098080104655507 -0.351015754541959
N1_0 N -0.283036946362755 0.487657151040623 -0.175950816094638
H2_0 H -0.281223473872975 -0.324178614548269 -0.246200340635664
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            30
# Energy:          -7231.0497373 kJ/mol
# Relative energy: 3.3876656 kJ/mol
# Density:         1.44979804 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_30
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.735090453692643
_cell_length_b 10.038375293264423
_cell_length_c 12.209214311291159
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 98.887243702077512
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.305811549886398 0.095234307326746 -0.590897509986321
C1_0 C -0.144383075428069 0.143487667193554 -0.699858756907232
C4_0 C -0.445041847007054 0.253357879720736 -0.578991822684412
H1_0 H -0.018959085507631 0.071541003903838 -0.737768408067398
C2_0 C -0.193796225934335 0.276561818658784 -0.726596777296656
C3_0 C -0.366873404287619 0.340215362131509 -0.657420299237796
C5_0 C -0.613049753792382 0.280102691762541 -0.496810398944060
O1_0 O -0.093561493137534 0.343755285452434 -0.808681341255915
H3_0 H -0.429395354459898 0.444362686062725 -0.664212335918400
N1_0 N -0.752100982345769 0.299566619481148 -0.427224864847634
H2_0 H 0.025500759732772 0.283919267857601 -0.848455637707847
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            31
# Energy:          -7231.0431374 kJ/mol
# Relative energy: 3.3942654 kJ/mol
# Density:         1.482795999 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_31
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 17.394008324950526
_cell_length_b 3.859457170198643
_cell_length_c 8.350914955333463
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.459433383858201 0.781205898922253 0.334977798089267
C1_0 C 0.423134220221775 0.707072695168212 0.148231646701172
C4_0 C 0.374824867649004 0.642212392441153 0.423996004178831
H1_0 H 0.457613570395112 0.760372322592427 0.042917330879651
C2_0 C 0.348659231720158 0.577707294000500 0.153030555161781
C3_0 C 0.320808994958450 0.541401202491708 0.311625402976965
C5_0 C 0.367371601121708 0.633610397063692 0.590764869516512
O1_0 O 0.304526195278253 0.488974745788127 0.026785770830146
H3_0 H 0.264116782579408 0.445612021179039 0.342393664261024
N1_0 N 0.362727565989696 0.623993125930131 0.730140306375865
H2_0 H 0.331275786555805 0.537125549574264 -0.076756525271214
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            32
# Energy:          -7231.0174882 kJ/mol
# Relative energy: 3.4199146 kJ/mol
# Density:         1.444593196 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_32
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 3.835297823563549
_cell_length_b 9.146679674228235
_cell_length_c 16.403375880692483
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.510640376064831 0.673624449457745 0.100875930654054
C1_0 C 0.636320807663506 0.625029930049067 0.196693556684799
C4_0 C 0.620326788566116 0.502583855853046 0.063022891131884
H1_0 H 0.619835461193634 0.704653806447953 0.245377605962143
C2_0 C 0.760235186963879 0.482716991649231 0.200167199270438
C3_0 C 0.749559262966730 0.411566549657042 0.123542153955174
C5_0 C 0.580980092198033 0.469868495544155 -0.019659073341628
O1_0 O 0.882122767974883 0.411754397629579 0.266621820254800
H3_0 H 0.834275699600205 0.299630555068263 0.113338959965927
N1_0 N 0.548981085394962 0.443252349706725 -0.088995119398838
H2_0 H 0.898860023217373 0.477795297473190 0.314862885540295
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            33
# Energy:          -7231.0034233 kJ/mol
# Relative energy: 3.4339795 kJ/mol
# Density:         1.393483427 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_33
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.308208899996572
_cell_length_b 10.355739151069972
_cell_length_c 7.587524397866970
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 66.035820519335218
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.742271520649358 0.596151268621512 -0.327026250018442
C1_0 C -0.549173884098574 0.663510485061148 -0.344149262636504
C4_0 C -0.828267263101721 0.746542957852322 -0.340967598642580
H1_0 H -0.446017577761179 0.602135798929828 -0.337976919462886
C2_0 C -0.549576408155780 0.797000026346619 -0.359646844167571
C3_0 C -0.709999090983858 0.845107249644037 -0.357974259126394
C5_0 C -0.997620526754325 0.757446070584659 -0.336635220324156
O1_0 O -0.417141361275091 0.877914197686799 -0.374277460741042
H3_0 H -0.734260296503681 0.946733546110382 -0.373062933108382
N1_0 N -1.139401050929619 0.765193486437121 -0.332324718427820
H2_0 H -0.318463034405445 0.829240980728231 -0.361238389343087
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            34
# Energy:          -7230.9568654 kJ/mol
# Relative energy: 3.4805374 kJ/mol
# Density:         1.458210737 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_34
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 3.882887762967124
_cell_length_b 8.304617298920279
_cell_length_c 17.678548864214637
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.027184388318511 0.926040708855234 0.454974193846814
C1_0 C 0.050369066560521 1.113489458013176 0.418936785819019
C4_0 C 0.121025110648512 0.835645727913404 0.372851361703475
H1_0 H -0.012624321314876 1.219875658679318 0.451722557708081
C2_0 C 0.186190313184635 1.107589629386643 0.346242956367204
C3_0 C 0.227560672732243 0.947663014891875 0.319849086187026
C5_0 C 0.123077591327598 0.667971213131894 0.365228934369938
O1_0 O 0.273772270157893 1.233916700499673 0.302402743125794
H3_0 H 0.328781893832317 0.915320668005675 0.264753831336423
N1_0 N 0.124963979109807 0.527893717251462 0.360132229347243
H2_0 H 0.211220033555167 1.338058337346410 0.327387507040051
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            35
# Energy:          -7230.9239721 kJ/mol
# Relative energy: 3.5134307 kJ/mol
# Density:         1.469271245 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_35
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 19.568248507587651
_cell_length_b 3.928685405654551
_cell_length_c 7.359362207088840
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.542361401866553 0.357605691138267 0.366728179853445
C1_0 C 0.578210153228950 0.186848274892169 0.557881415744679
C4_0 C 0.622263934559381 0.455138225148831 0.278518708118467
H1_0 H 0.545952889723146 0.077378755264452 0.662502440699416
C2_0 C 0.649042391449898 0.200794108224907 0.554322118429077
C3_0 C 0.674404499801817 0.357178328983024 0.394140080066751
C5_0 C 0.628851322051216 0.612577073967551 0.108792456900934
O1_0 O 0.692261399974713 0.081701772927536 0.682038122516330
H3_0 H 0.728231601757895 0.388632031533848 0.362643942591403
N1_0 N 0.633690382701334 0.743453261320095 -0.033060093626672
H2_0 H 0.667046001568973 -0.037132781116057 0.781672469106171
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            36
# Energy:          -7230.7665102 kJ/mol
# Relative energy: 3.6708926 kJ/mol
# Density:         1.456481844 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_36
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.516985250443888
_cell_length_b 7.001321825175167
_cell_length_c 7.327012110044295
_cell_angle_alpha 117.434674687947194
_cell_angle_beta 77.868105198121626
_cell_angle_gamma 104.638590231188516
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.237994189535081 0.715554956411130 0.827280598935050
C1_0 C 0.359033963997073 0.939046904738148 0.782489110884268
C4_0 C -0.000315821842713 0.713598256700843 0.756522096046214
H1_0 H 0.525902110283437 1.006863163117219 0.803798098251471
C2_0 C 0.222520790520146 1.009884769368473 0.714323020228735
C3_0 C 0.015797945200150 0.879717298713976 0.698497746495570
C5_0 C -0.182456331880107 0.557110323313630 0.758667921448037
O1_0 O 0.270326104766858 1.180058717295764 0.663652988945671
H3_0 H -0.112597960542578 0.901875011721135 0.640565652827394
N1_0 N -0.336276176064521 0.428370930155142 0.759160909020940
H2_0 H 0.416660518838561 1.264615749097136 0.698271026377225
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            37
# Energy:          -7230.7377452 kJ/mol
# Relative energy: 3.6996576 kJ/mol
# Density:         1.430367882 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_37
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a 9.207767567331480
_cell_length_b 8.272009599894940
_cell_length_c 10.720754354606862
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 45.374193136697563
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.327932833737376 0.295001049553123 0.517821935104639
C1_0 C -0.342992092051883 0.109070925915888 0.459542936458873
C4_0 C -0.355211882768438 0.390101104705463 0.391640679040332
H1_0 H -0.334923566379182 0.002338675550133 0.513076479193577
C2_0 C -0.366692635634963 0.118421932423001 0.345308871907163
C3_0 C -0.375738699706117 0.279838958834456 0.307187343348576
C5_0 C -0.348001295557285 0.558717535706904 0.378540850568300
O1_0 O -0.378896332369239 -0.007936003832708 0.272941250095442
H3_0 H -0.393679173941647 0.313056027571240 0.220636225728122
N1_0 N -0.340160553262402 0.699471362115961 0.366650114048739
H2_0 H -0.365898557491467 -0.112000741465180 0.311927111006236
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            38
# Energy:          -7230.6904693 kJ/mol
# Relative energy: 3.7469335 kJ/mol
# Density:         1.436194246 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_38
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 8.278947700583114
_cell_length_b 10.355188060076046
_cell_length_c 13.502837755884938
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.084528807302539 0.148013922152358 0.348929460217991
C1_0 C -0.102173328249585 0.214650434841167 0.364071712052914
C4_0 C 0.178405456798474 0.293173340617193 0.376039968861875
H1_0 H -0.208789361662845 0.154361403989368 0.357038543133344
C2_0 C -0.093724913868725 0.344843246317555 0.388393352887945
C3_0 C 0.067317654525629 0.389951737547282 0.395830779744882
C5_0 C 0.346829513040962 0.303727978583289 0.378658212036513
O1_0 O -0.219521229189595 0.424980149489851 0.405865712758687
H3_0 H 0.100536831010159 0.487423167736440 0.417131483499783
N1_0 N 0.487228136133200 0.313059010282727 0.381518355150909
H2_0 H -0.324513247900864 0.378141994066761 0.397276144299718
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            39
# Energy:          -7230.6080173 kJ/mol
# Relative energy: 3.8293855 kJ/mol
# Density:         1.464555552 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_39
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 7.945951796091365
_cell_length_b 10.284306967047980
_cell_length_c 7.577882768426403
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 66.429995093658349
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.117589488269420 0.179763253355270 -0.367871826144733
C1_0 C -0.075276923526272 0.069446793318880 -0.222302786026751
C4_0 C -0.317352459157601 0.099911344622036 -0.343864038532829
H1_0 H 0.045656252261529 0.078979808866130 -0.190189709161619
C2_0 C -0.209665857474936 -0.026250941461040 -0.157058858160435
C3_0 C -0.348869686414361 -0.009002130724809 -0.227177217810084
C5_0 C -0.434842191463887 0.151581232499564 -0.422346826781961
O1_0 O -0.205415525063632 -0.122791530271641 -0.037201875167664
H3_0 H -0.466588779260226 -0.072321861780212 -0.194474447595851
N1_0 N -0.534690426739983 0.196745077161751 -0.484565724037043
H2_0 H -0.303463935601953 -0.188441293088137 -0.021592866506084
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            40
# Energy:          -7230.5815121 kJ/mol
# Relative energy: 3.8558907 kJ/mol
# Density:         1.455831803 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_40
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 20.011807088891540
_cell_length_b 3.919780049593917
_cell_length_c 7.279174951368467
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.198319472439546 0.618105031666426 0.563819471804466
C1_0 C 0.161913151826763 0.773042764729625 0.758760233914073
C4_0 C 0.121294034582719 0.501197943660650 0.474597103684233
H1_0 H 0.192148478464553 0.884372938512797 0.866648249660144
C2_0 C 0.092861411457861 0.742586212061967 0.755017678484005
C3_0 C 0.069433219663500 0.583841778346742 0.592257542629981
C5_0 C 0.116309218648142 0.342049852426031 0.303021084937349
O1_0 O 0.050057274562401 0.848468231757711 0.886528650297081
H3_0 H 0.017435659404140 0.529961807144754 0.561225796991408
N1_0 N 0.112506053008006 0.209128516797753 0.159863346594959
H2_0 H 0.074816054011230 0.974523778615897 0.984586538102300
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            41
# Energy:          -7230.5725696 kJ/mol
# Relative energy: 3.8648332 kJ/mol
# Density:         1.431073853 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_41
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 13.257705693825644
_cell_length_b 8.280694038133575
_cell_length_c 10.582157043440999
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.893283050362221 0.318710070097868 0.475128816671920
C1_0 C 0.888497737842548 0.131663545485750 0.407934218074648
C4_0 C 0.875826103507374 0.411766956944981 0.330189240672718
H1_0 H 0.894936529577302 0.025668598914330 0.467609067577579
C2_0 C 0.873884539750656 0.139504594200101 0.278114776499695
C3_0 C 0.866284124983304 0.300200800738587 0.233301974759295
C5_0 C 0.875604731295002 0.580242343257028 0.321110826822236
O1_0 O 0.865918257445855 0.012902011344213 0.198283720657506
H3_0 H 0.853571584281397 0.331787935181710 0.135080050322707
N1_0 N 0.876821152817296 0.720958256829845 0.314792718316263
H2_0 H 0.871143845015638 -0.091030051555796 0.246182944790151
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            42
# Energy:          -7230.5718747 kJ/mol
# Relative energy: 3.8655281 kJ/mol
# Density:         1.427089354 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_42
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 13.092014860108746
_cell_length_b 8.304113211910849
_cell_length_c 10.830791431709162
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 81.639752541936033
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.145746201104565 0.227316220158102 0.250390977507857
C1_0 C 0.141407451183667 0.413837545749205 0.185567464042890
C4_0 C 0.126793100290885 0.135472302929093 0.111879338684699
H1_0 H 0.148948376377536 0.519216825414274 0.242468486814931
C2_0 C 0.126320518579719 0.407106743529205 0.061431178876562
C3_0 C 0.117261444476839 0.247101760091161 0.019051472820757
C5_0 C 0.121160048967660 -0.032228636460833 0.103456138953581
O1_0 O 0.121284682063441 0.533503864862444 -0.015736106043185
H3_0 H 0.103839949041018 0.215662003608832 -0.074534540556199
N1_0 N 0.115457723979856 -0.172298479240616 0.097475797994245
H2_0 H 0.120583840833079 0.637289588770400 0.031099075576148
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            43
# Energy:          -7230.5157806 kJ/mol
# Relative energy: 3.9216222 kJ/mol
# Density:         1.428215746 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_43
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a 6.788213719774093
_cell_length_b 8.278817607749204
_cell_length_c 10.565708430087895
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.413814539511691
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.156275762351281 0.315324931253138 -0.341227434217474
C1_0 C -0.167949782115994 0.128333502511647 -0.410013619807073
C4_0 C -0.180726617899747 0.408660789043901 -0.490167056850189
H1_0 H -0.161131214697883 0.022340656606505 -0.348950896498418
C2_0 C -0.189878965898404 0.136349835766146 -0.543352895361654
C3_0 C -0.197078287497683 0.297221586118182 -0.589635423976129
C5_0 C -0.183666906525567 0.577178300906986 -0.499914875420637
O1_0 O -0.203935995927355 0.009763479853868 -0.625378025261349
H3_0 H -0.213228439773100 0.329121679349713 -0.690808873516386
N1_0 N -0.186993797486314 0.717844895477571 -0.507470913157785
H2_0 H -0.197499359726672 -0.094427002889220 -0.576493955932906
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            44
# Energy:          -7230.4540762 kJ/mol
# Relative energy: 3.9833266 kJ/mol
# Density:         1.461050089 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_44
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 3.875934231368201
_cell_length_b 8.293386543460118
_cell_length_c 18.058400199548895
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 78.562408089534657
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.668778332508524 0.323074877760290 -0.955711480890710
C1_0 C 0.716074126775920 0.135944698184110 -0.919514039818395
C4_0 C 0.733396533591606 0.414511310893924 -0.873267927355362
H1_0 H 0.695133843569516 0.028938663554496 -0.952826865768559
C2_0 C 0.779411112765844 0.142557048622462 -0.846479863157774
C3_0 C 0.790314257709340 0.302895257961471 -0.819988705714995
C5_0 C 0.725587024383801 0.582432873676771 -0.865617773633926
O1_0 O 0.827709357778130 0.016311174973209 -0.802617676529650
H3_0 H 0.836602071972158 0.335944548746529 -0.764699213252528
N1_0 N 0.720643413472481 0.722640611915767 -0.860162854589567
H2_0 H 0.785847896429543 -0.087910608918342 -0.827374473523710
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            45
# Energy:          -7230.4478492 kJ/mol
# Relative energy: 3.9895536 kJ/mol
# Density:         1.431868777 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_45
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -x,y+1/2,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 8.299402436061749
_cell_length_b 13.119868786373315
_cell_length_c 10.663304892873194
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.564166357943114 0.369677818171702 0.261214759097277
C1_0 C -0.376656186779719 0.369290674997543 0.195496138505326
C4_0 C -0.655299166236608 0.377846665412772 0.115494291358628
H1_0 H -0.271926889181883 0.365371069602246 0.256136477467140
C2_0 C -0.382876172452838 0.375362998525930 0.065493991414607
C3_0 C -0.542969703876100 0.380003711006785 0.019411443591927
C5_0 C -0.823148386196419 0.382727144299298 0.105248324472543
O1_0 O -0.256351222765294 0.378679547488073 -0.013765634447713
H3_0 H -0.573237309681210 0.385703038098068 -0.079337198759889
N1_0 N -0.963324217027207 0.386329575139698 0.097836971771277
H2_0 H -0.152213826516983 0.380151793005834 0.033697412369677
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            46
# Energy:          -7230.4461969 kJ/mol
# Relative energy: 3.9912059 kJ/mol
# Density:         1.465853968 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_46
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 3.879454351379312
_cell_length_b 9.084480200961410
_cell_length_c 16.708491260152361
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 74.373137705602161
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.685976250581413 0.898218190947664 -0.404612873756524
C1_0 C -0.800137729540466 0.855778773777205 -0.301667859348313
C4_0 C -0.461034177463914 0.732501354739945 -0.429998188928126
H1_0 H -0.959278301897501 0.933003314182005 -0.257531585027162
C2_0 C -0.668659677746884 0.719708855640496 -0.286323643048852
C3_0 C -0.474892513391712 0.647982405766640 -0.360030964187812
C5_0 C -0.274952403339165 0.701726047403261 -0.512286029562153
O1_0 O -0.709400884189006 0.656667479338609 -0.210941343192348
H3_0 H -0.347520933926729 0.541040271089432 -0.362196772561014
N1_0 N -0.116360070208363 0.679412735000936 -0.581326743266038
H2_0 H -0.849045074771503 0.722930681679624 -0.166257490491845
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            47
# Energy:          -7230.4392013 kJ/mol
# Relative energy: 3.9982015 kJ/mol
# Density:         1.454304147 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_47
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 13.896671078505484
_cell_length_b 8.314200943846366
_cell_length_c 10.549531526288705
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 110.299915250627308
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.638061463272100 0.676773387813442 -0.307338239043180
C1_0 C 0.629376755244191 0.864115033782179 -0.376358457186942
C4_0 C 0.629609167220707 0.586349747396316 -0.458585469617530
H1_0 H 0.628863468595609 0.968312111058702 -0.314680147385959
C2_0 C 0.621034800202369 0.858408910478607 -0.511381572762388
C3_0 C 0.620720999135647 0.698886812780136 -0.558977627352115
C5_0 C 0.632312510575836 0.418699510933128 -0.467816941842113
O1_0 O 0.614437035025408 0.985195696364303 -0.593835013194079
H3_0 H 0.615332500584174 0.669270526376156 -0.661457725887189
N1_0 N 0.633893987511627 0.278582211810805 -0.473853395567811
H2_0 H 0.619958377737561 1.088830944638721 -0.543540999319012
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            48
# Energy:          -7230.3951517 kJ/mol
# Relative energy: 4.0422511 kJ/mol
# Density:         1.448727416 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_48
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 19.144649038883454
_cell_length_b 14.357172790176421
_cell_length_c 8.350228156226830
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.521402318199137 -0.688824805412524 -0.819070243284000
C1_0 C -0.558336374585953 -0.780437508599254 -0.917697789746108
C4_0 C -0.601431523647532 -0.633377797547903 -0.802551812450131
H1_0 H -0.526481309459005 -0.839442065481695 -0.952667118302660
C2_0 C -0.629877299821706 -0.769346261756128 -0.937767539664039
C3_0 C -0.654829735602609 -0.684698594999371 -0.871881617368999
C5_0 C -0.606610419396085 -0.547438155437149 -0.724695294323886
O1_0 O -0.673939954386754 -0.830459475302216 -1.008064000392508
H3_0 H -0.709085083249103 -0.662701050402539 -0.876841258660702
N1_0 N -0.610622095626483 -0.475964545138530 -0.658512471721742
H2_0 H -0.647162786838951 -0.882822141693987 -1.057631627585223
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            49
# Energy:          -7230.3073517 kJ/mol
# Relative energy: 4.1300511 kJ/mol
# Density:         1.436128011 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_49
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 13.995637738810041
_cell_length_b 8.263225128383855
_cell_length_c 10.574332187916681
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 108.802370979596290
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.113310780175890 0.321972742487415 0.906479694104448
C1_0 C 0.112912493857116 0.134731102588269 0.973791531831528
C4_0 C 0.130104555559212 0.414847203641898 1.058810876405740
H1_0 H 0.104429778573784 0.028951115301738 0.910386002792193
C2_0 C 0.125797080440048 0.142145310725349 1.109542817109467
C3_0 C 0.135358139493854 0.302897896429500 1.158543566573358
C5_0 C 0.138846391779331 0.583195081457215 1.070539486335402
O1_0 O 0.130861507809745 0.014907289602510 1.191834589286476
H3_0 H 0.148015393427524 0.333812869867102 1.262415788556437
N1_0 N 0.145759611469656 0.723921438125199 1.078698938978791
H2_0 H 0.133445465130470 -0.088792931237484 1.144181542852903
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            50
# Energy:          -7230.0994889 kJ/mol
# Relative energy: 4.3379139 kJ/mol
# Density:         1.401720974 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_50
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 5.104893918588947
_cell_length_b 10.615976222778505
_cell_length_c 5.581393965861623
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.390686250120169
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.169947478904293 0.589431315368223 0.715617011492845
C1_0 C -0.349292191512506 0.521855943040458 0.908993711642237
C4_0 C -0.056176111114555 0.444028366175670 0.639316730578447
H1_0 H -0.466047704447459 0.581429115351939 1.005982397832233
C2_0 C -0.323301370377587 0.391620506476273 0.916066193718519
C3_0 C -0.154990980479890 0.346665823154906 0.761285052912240
C5_0 C 0.113724556008435 0.434595886357800 0.471798502449291
O1_0 O -0.439626137831842 0.311389255909833 1.051440474111512
H3_0 H -0.108495556569155 0.247938390382514 0.741247119182018
N1_0 N 0.254185834725187 0.427353899947115 0.330814196070494
H2_0 H -0.549518509125317 0.359289486235269 1.150825944227009
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            51
# Energy:          -7230.0991944 kJ/mol
# Relative energy: 4.3382084 kJ/mol
# Density:         1.437185492 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_51
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 20.212236096022274
_cell_length_b 3.938647334940849
_cell_length_c 7.265526360863781
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.696675692699827 0.401508738982841 0.799909199448341
C1_0 C 0.660167840714023 0.233368094851207 0.608523996562796
C4_0 C 0.620383652485319 0.512525802575940 0.891325025800071
H1_0 H 0.690137384313724 0.119201245466945 0.501514322753471
C2_0 C 0.591769373142598 0.259564450850226 0.613910081822342
C3_0 C 0.568809401473621 0.421304281085782 0.776199326145332
C5_0 C 0.615526311808351 0.672766906152718 1.062771230302378
O1_0 O 0.549144897335997 0.147606990733341 0.484373654149067
H3_0 H 0.517298453821612 0.471365525606176 0.808617298356035
N1_0 N 0.611663477640124 0.804827457158721 1.206217352326209
H2_0 H 0.573776367114697 0.026689144390772 0.384650645733958
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            52
# Energy:          -7229.9993085 kJ/mol
# Relative energy: 4.4380943 kJ/mol
# Density:         1.4084623 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_52
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 8.308315840177078
_cell_length_b 10.553214550563350
_cell_length_c 13.462582240801732
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.423118910935381 0.737501515021600 0.599614009085819
C1_0 C 0.610442077409168 0.672602484100235 0.610574927437640
C4_0 C 0.332163367687663 0.591491119806369 0.616115635838480
H1_0 H 0.715349900071274 0.733698259296305 0.607084784369017
C2_0 C 0.604151426349453 0.542473457584482 0.625679483881172
C3_0 C 0.444326033980069 0.495834426224471 0.629178829972841
C5_0 C 0.164383318953708 0.581194278031330 0.618034154369509
O1_0 O 0.730621178584916 0.463452773302330 0.637603948926402
H3_0 H 0.413645228490720 0.397281553490659 0.642075067367967
N1_0 N 0.024203674545982 0.574328500124483 0.620091508868078
H2_0 H 0.834775640558589 0.510650367881693 0.631774251686283
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            53
# Energy:          -7229.9476972 kJ/mol
# Relative energy: 4.4897056 kJ/mol
# Density:         1.404706121 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_53
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'C m c 2_1'
_symmetry_Int_Tables_number 36
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x,-y,z+1/2
4 -x,y,z
5 x+1/2,y+1/2,z
6 -x+1/2,-y+1/2,z+1/2
7 x+1/2,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 6.700616030256707
_cell_length_b 8.273857602709581
_cell_length_c 10.674145457288272
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.000000000000000 -0.307891107995825 0.936885583821739
C1_0 C 0.000000000000000 -0.120996352921829 0.869547054268887
C4_0 C 0.000000000000000 -0.401634314266865 0.791795142637540
H1_0 H 0.000000000000000 -0.014891252179693 0.929172494433410
C2_0 C 0.000000000000000 -0.129347376768598 0.739641385872353
C3_0 C 0.000000000000000 -0.290358457729330 0.694720243504159
C5_0 C 0.000000000000000 -0.570266590548518 0.782424120659719
O1_0 O 0.000000000000000 -0.002808884275189 0.659592516813646
H3_0 H 0.000000000000000 -0.322552602637429 0.596170289136720
N1_0 N 0.000000000000000 -0.711011519503630 0.775221866416348
H2_0 H 0.000000000000000 0.101445270327537 0.707351361235478
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            54
# Energy:          -7229.9199861 kJ/mol
# Relative energy: 4.5174167 kJ/mol
# Density:         1.458043437 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_54
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 14.977522302816967
_cell_length_b 7.591294971900587
_cell_length_c 12.039484856919417
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 56.406596260294776
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.383312265522190 0.256129175172497 0.816948952015911
C1_0 C -0.319245682039254 0.347736853051900 0.884024280132117
C4_0 C -0.500760542740004 0.233635278226752 0.973245871154942
H1_0 H -0.236184872027229 0.388103644384610 0.819943830248421
C2_0 C -0.385391873679761 0.360905198787353 1.021916585505985
C3_0 C -0.490115281991584 0.296387077721165 1.073431739822174
C5_0 C -0.592249654157852 0.158826624488264 0.988202141500638
O1_0 O -0.359369929147671 0.424808502795528 1.105070369489840
H3_0 H -0.554165256433043 0.300699353542796 1.178681251889055
N1_0 N -0.668199908051803 0.094681786900125 1.000787882414712
H2_0 H -0.286946962745534 0.480983852518646 1.056440554894577
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            55
# Energy:          -7229.8374007 kJ/mol
# Relative energy: 4.6000021 kJ/mol
# Density:         1.455828069 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_55
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 3.861326698522946
_cell_length_b 17.838304363358983
_cell_length_c 9.266870301216990
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 63.451599370793261
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.464118513987811 0.956238193974417 0.174792920391815
C1_0 C -0.571843068923441 0.919991988669159 0.360662979557446
C4_0 C -0.239855990395239 0.873604290911612 0.081291687947748
H1_0 H -0.726360600143570 0.953436883057488 0.468348315894878
C2_0 C -0.440262536135943 0.846839650523679 0.352111732549882
C3_0 C -0.249772471708615 0.820176429088265 0.191350566320977
C5_0 C -0.067790167118705 0.866454068645864 -0.086744400793099
O1_0 O -0.476452891589480 0.803010506159178 0.476601437624650
H3_0 H -0.125024198501648 0.764693515084909 0.157340175991720
N1_0 N 0.079140562250432 0.861545463391968 -0.227091880916875
H2_0 H -0.632271271224705 0.828741521942363 0.581950710278634
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            56
# Energy:          -7229.8275377 kJ/mol
# Relative energy: 4.6098651 kJ/mol
# Density:         1.508966181 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_56
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 14.737936556264568
_cell_length_b 7.442512821896874
_cell_length_c 10.767081048612260
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 68.892337587844125
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.190646198240975 0.332943596283549 -0.197196210823004
C1_0 C 0.076447833386548 0.247156359891551 -0.122771393822661
C4_0 C 0.189736300553264 0.418740789959787 -0.047271439938841
H1_0 H 0.043705236567070 0.168966449291032 -0.180426220844066
C2_0 C 0.038312053837779 0.282407767977258 0.012842631668788
C3_0 C 0.103538464172290 0.380744800373431 0.056656990833410
C5_0 C 0.270640247982683 0.511285850345457 -0.040963553677734
O1_0 O -0.049878645685868 0.230887120750922 0.098860161696729
H3_0 H 0.089105875458030 0.418098930412343 0.159509558891443
N1_0 N 0.338476189926540 0.588376073466396 -0.036610299199580
H2_0 H -0.088241481703968 0.177093710398489 0.048517286430860
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            57
# Energy:          -7229.7744859 kJ/mol
# Relative energy: 4.6629170 kJ/mol
# Density:         1.465942387 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_57
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.008711993403043
_cell_length_b 8.345717129307415
_cell_length_c 7.695777711935986
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.465658268906537
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.584340217389444 0.756452936789221 0.597846119512419
C1_0 C -0.655282596133374 0.569447428542295 0.620940711813897
C4_0 C -0.751453688551130 0.845018601770996 0.628363620044312
H1_0 H -0.586386564011443 0.463942251827172 0.614216314177138
C2_0 C -0.802294941562800 0.573895802957601 0.650808785795194
C3_0 C -0.857617924469184 0.732610756018912 0.654991524186750
C5_0 C -0.766391518552253 1.011911548344149 0.629944770954978
O1_0 O -0.888199818255590 0.447521044734472 0.676524802807350
H3_0 H -0.969175291131815 0.763968053374359 0.677089999856792
N1_0 N -0.776455088974731 1.151234575802568 0.633076356717828
H2_0 H -0.837143628061443 0.343988997274452 0.659202496592271
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            58
# Energy:          -7229.6211339 kJ/mol
# Relative energy: 4.8162689 kJ/mol
# Density:         1.457726649 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_58
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2'
_symmetry_Int_Tables_number 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/2,y+1/2,-z
4 x+1/2,-y+1/2,-z
_cell_length_a 7.234392063749262
_cell_length_b 20.029409853729806
_cell_length_c 3.935456149330500
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.222600782454431 0.448533430083505 0.624677944175541
C1_0 C 0.416368979948784 0.411163145290127 0.784446185754500
C4_0 C 0.132978746535044 0.371975405665780 0.501181668152837
H1_0 H 0.523204334229446 0.440241386569034 0.908188004521150
C2_0 C 0.412457600596163 0.342287908374209 0.747840570248061
C3_0 C 0.249919981877840 0.319687351282617 0.582918372136732
C5_0 C -0.038957046805200 0.367152381414543 0.339867634375654
O1_0 O 0.543345675765332 0.299056126599424 0.854233787679262
H3_0 H 0.218336528702143 0.267967090191600 0.524347283912755
N1_0 N -0.182636824200120 0.362836502660249 0.206752715086650
H2_0 H 0.642524064652482 0.323682228704810 0.979264551388747
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            59
# Energy:          -7229.5694029 kJ/mol
# Relative energy: 4.8679999 kJ/mol
# Density:         1.461097485 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_59
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a 9.886049218928019
_cell_length_b 9.701051298416749
_cell_length_c 8.111387187212086
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 133.000281979349381
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.574042813875946 0.419497046893288 0.051100856881931
C1_0 C 0.476272973163741 0.340725892340896 0.135967757598327
C4_0 C 0.625480694716995 0.261762158035567 0.003946151873322
H1_0 H 0.418703095076073 0.401658367978555 0.187607186752282
C2_0 C 0.485992504577851 0.198193914571658 0.134290644327187
C3_0 C 0.570173173940160 0.152395102124106 0.056226599500418
C5_0 C 0.711898262417818 0.256953510685661 -0.078514097372649
O1_0 O 0.424588158136721 0.108094910836195 0.198096902535715
H3_0 H 0.586653267792907 0.044942076158480 0.035552583327421
N1_0 N 0.783176023496494 0.256434457549944 -0.148517039897167
H2_0 H 0.372312373405295 0.160003678055149 0.250291315573212
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            60
# Energy:          -7229.5459629 kJ/mol
# Relative energy: 4.8914399 kJ/mol
# Density:         1.441746045 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_60
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 36.746416366193785
_cell_length_b 16.179822840632848
_cell_length_c 3.879036219047122
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.523844041353402 -0.620228218129285 0.343641938503555
C1_0 C -0.541745718795006 -0.717680247145123 0.320566757789700
C4_0 C -0.563350807826729 -0.582663219159817 0.531521052073098
H1_0 H -0.526019155971331 -0.767568587361480 0.208116380753908
C2_0 C -0.576857676854330 -0.721531891940152 0.452047289671493
C3_0 C -0.589263227407538 -0.643853694538371 0.573258546484237
C5_0 C -0.566670123346564 -0.499681690683817 0.628312633180906
O1_0 O -0.598364956428002 -0.788793181765051 0.470976955975501
H3_0 H -0.615976454746423 -0.633014709337064 0.683100465710778
N1_0 N -0.569339044401287 -0.430668198299394 0.711978089448015
H2_0 H -0.585821654672217 -0.838628061867713 0.375497065208807
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            61
# Energy:          -7229.4021195 kJ/mol
# Relative energy: 5.0352833 kJ/mol
# Density:         1.525635925 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_61
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.788920577931182
_cell_length_b 10.188085014050777
_cell_length_c 11.971666183896133
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 111.118572925271621
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.040346353576113 0.717682912778277 -0.052445658095254
C1_0 C -0.217610683365891 0.843382941253176 -0.010921370536698
C4_0 C 0.238055705501903 0.712121441126640 0.088177922564910
H1_0 H -0.419938843808409 0.887287830856304 -0.073913877614789
C2_0 C -0.070363413937834 0.880034804787071 0.107397090839457
C3_0 C 0.191856270652704 0.805152926382340 0.164228656794346
C5_0 C 0.476533350352522 0.623363552650517 0.119005725510118
O1_0 O -0.172854797327006 0.975930824807012 0.161203340154430
H3_0 H 0.340754379846614 0.819417799921082 0.256223997961795
N1_0 N 0.680066709715638 0.551379079405858 0.149219780155964
H2_0 H -0.008742234796273 1.001584623621960 0.237144280729546
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            62
# Energy:          -7229.2589204 kJ/mol
# Relative energy: 5.1784824 kJ/mol
# Density:         1.463046399 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_62
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.051972997264151
_cell_length_b 8.311776628040453
_cell_length_c 7.261498752329734
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 110.526728833473769
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.109505105906238 0.930909336959658 0.713146374647233
C1_0 C -0.181344589688973 0.744410685368412 0.647642201290517
C4_0 C -0.257854946021850 1.022222708773227 0.545407110357829
H1_0 H -0.124091958606492 0.638082853447027 0.719730128647302
C2_0 C -0.315057340942777 0.750744549373330 0.502600285512980
C3_0 C -0.358920539705594 0.910483024668577 0.443096984890024
C5_0 C -0.267108508316701 1.189995904913707 0.529737472185002
O1_0 O -0.399088872064898 0.624207490246292 0.421746882530353
H3_0 H -0.458960526920509 0.943228230510501 0.330623397865765
N1_0 N -0.273333202811409 1.330163274240387 0.520374864451265
H2_0 H -0.348577329915171 0.520569860172770 0.470924191158834
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            63
# Energy:          -7228.9956355 kJ/mol
# Relative energy: 5.4417673 kJ/mol
# Density:         1.5233752 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_63
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 7.502404309908202
_cell_length_b 6.305376844429950
_cell_length_c 13.203648011629991
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 60.883603036540272
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -1.200576344366218 0.192537874468493 0.972950433053004
C1_0 C -1.232737161424496 0.184147416705261 1.109892333186891
C4_0 C -1.244131613189120 0.463456044971427 0.983038985205118
H1_0 H -1.216867520633599 0.036835207008781 1.147140179314363
C2_0 C -1.278574934175596 0.381037396808021 1.163261971811273
C3_0 C -1.286260178521368 0.542083421030257 1.090625792328601
C5_0 C -1.239013826322721 0.583233802830897 0.892422683146827
O1_0 O -1.315444984116497 0.407920417433996 1.273497979076634
H3_0 H -1.327680961396819 0.705949192312382 1.116550766577481
N1_0 N -1.236439258978972 0.689960485143700 0.819401383374821
H2_0 H -1.296188768333500 0.559806284268401 1.287400554550542
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            64
# Energy:          -7228.7625976 kJ/mol
# Relative energy: 5.6748052 kJ/mol
# Density:         1.432689044 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_64
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 10.617468195569913
_cell_length_b 8.304949647762962
_cell_length_c 14.253682719568971
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 112.589297410294961
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.238214720923038 0.898211282837549 0.170104147084449
C1_0 C 0.289181120685891 1.083726687997912 0.147152205228140
C4_0 C 0.351855372123096 0.804117543894191 0.127372036505044
H1_0 H 0.241880965586283 1.191480609142313 0.161633717748899
C2_0 C 0.388891170629214 1.074844698593685 0.106764518973703
C3_0 C 0.425719487016728 0.914094051912401 0.095862824524525
C5_0 C 0.362673985962535 0.636224919371656 0.125563082612193
O1_0 O 0.446686680948413 1.199564899352955 0.077237011832285
H3_0 H 0.499231257643538 0.879597957620820 0.063479298385962
N1_0 N 0.373492375420796 0.496464564510731 0.123766066618966
H2_0 H 0.415297610775328 1.304884785162939 0.094513806632356
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            65
# Energy:          -7228.7619763 kJ/mol
# Relative energy: 5.6754265 kJ/mol
# Density:         1.438890136 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_65
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 7.505299615397576
_cell_length_b 8.294170051528836
_cell_length_c 9.280529616254141
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 1.074185409363178 1.149066892312939 0.960284122840970
C1_0 C 1.129992640599406 1.336523781376511 0.899989141193371
C4_0 C 1.211232918038946 1.057895184329175 0.834042798777231
H1_0 H 1.077732272451095 1.442585810123842 0.953728926940374
C2_0 C 1.248745488471283 1.330523509992657 0.785112894859558
C3_0 C 1.295677013238025 1.170599121461649 0.747349941854131
C5_0 C 1.230071224778718 0.890059166665522 0.830929976338412
O1_0 O 1.319791284618833 1.457210478255784 0.714183817582225
H3_0 H 1.389965287979165 1.140506693419066 0.663031425450025
N1_0 N 1.245413270666459 0.749993100433020 0.830826595346995
H2_0 H 1.282503819983962 1.561327880140028 0.759617607070866
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            66
# Energy:          -7228.7532547 kJ/mol
# Relative energy: 5.6841481 kJ/mol
# Density:         1.391820605 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_66
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 8.761040253069586
_cell_length_b 8.265562729974805
_cell_length_c 16.756900661653528
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 79.862431702260238
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.169824183102295 0.367938129870281 0.808719559514008
C1_0 C 0.098640892431684 0.182245352337049 0.840413833379416
C4_0 C 0.022929569780419 0.464381224043467 0.874193802165765
H1_0 H 0.156370431403556 0.073068378299547 0.815077566649309
C2_0 C -0.033603012090379 0.193049038416285 0.899557599211775
C3_0 C -0.078021198574056 0.355322402494675 0.918884263017537
C5_0 C 0.016271432297394 0.633331905682752 0.879248025092864
O1_0 O -0.115982749977128 0.067812137902822 0.936944422562318
H3_0 H -0.178316162245495 0.390372289643702 0.963490750317356
N1_0 N 0.010059359919282 0.774251512465373 0.883694294631379
H2_0 H -0.066413795395177 -0.037222182821926 0.917481729926177
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            67
# Energy:          -7228.7008886 kJ/mol
# Relative energy: 5.7365142 kJ/mol
# Density:         1.50380827 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_67
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 14.372243112042868
_cell_length_b 6.106163119577113
_cell_length_c 13.188599662671376
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 72.781815998969890
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.347771969401186 0.928523371621143 -0.024594291579580
C1_0 C 0.338605368353108 0.937439522152280 -0.150313331634170
C4_0 C 0.385113432233846 1.199070725850315 -0.031682902127517
H1_0 H 0.314078960868796 0.795729373084204 -0.184854886914679
C2_0 C 0.363296668134583 1.140667355452684 -0.197419238421681
C3_0 C 0.390499288785878 1.291421649438835 -0.129558331192095
C5_0 C 0.400981917246572 1.307570123737881 0.055065611373033
O1_0 O 0.359255671510227 1.183115289657784 -0.296676889608377
H3_0 H 0.413633183656800 1.458947896832389 -0.150539464304491
N1_0 N 0.412929275343280 1.404800087826970 0.126565678226469
H2_0 H 0.380616423783539 1.336318698812262 -0.318040733203861
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            68
# Energy:          -7228.5597422 kJ/mol
# Relative energy: 5.8776606 kJ/mol
# Density:         1.416428217 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_68
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 7.289240355843744
_cell_length_b 8.349487131248413
_cell_length_c 9.642834776971018
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.871971289763014 0.908189392732074 0.326474065478074
C1_0 C 0.901241223493409 1.094803008447242 0.394756836314271
C4_0 C 0.929016236459492 0.819199284193894 0.483066303372456
H1_0 H 0.874139748385398 1.200024074442686 0.332113020361101
C2_0 C 0.954154441502827 1.090381322786522 0.533105740658039
C3_0 C 0.969774694691036 0.931838210410857 0.584195498049612
C5_0 C 0.932123916842701 0.652360202399881 0.496708493765165
O1_0 O 0.989107694445235 1.217587080092901 0.615320524540818
H3_0 H 1.010195072914726 0.900458393277517 0.689040923617039
N1_0 N 0.934129766410704 0.513022109241988 0.506407902748109
H2_0 H 0.967445852170308 1.320741540050965 0.564939294550633
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            69
# Energy:          -7228.4757898 kJ/mol
# Relative energy: 5.9616130 kJ/mol
# Density:         1.461032174 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_69
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 9.734538547823780
_cell_length_b 8.288528888776952
_cell_length_c 14.765770060029448
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 72.771349175501996
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.172137678534776 0.084762323553565 -0.569669886992465
C1_0 C -0.096874826590930 -0.100945844837033 -0.598403599480253
C4_0 C -0.010053099286228 0.179038562866198 -0.624129024799938
H1_0 H -0.162069541788843 -0.208859714778768 -0.579892479201228
C2_0 C 0.048058394302940 -0.092222509651186 -0.648897435394742
C3_0 C 0.098465916326502 0.068736238953982 -0.663319360853420
C5_0 C 0.001511630910207 0.347351366845795 -0.627321666680390
O1_0 O 0.135994212722628 -0.218219085655703 -0.683090362783526
H3_0 H 0.207722494312693 0.103305628034625 -0.701682920996423
N1_0 N 0.011705845011527 0.487748794624701 -0.630253734677268
H2_0 H 0.084440810895983 -0.322298784068900 -0.661914992148268
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            70
# Energy:          -7228.3887676 kJ/mol
# Relative energy: 6.0486352 kJ/mol
# Density:         1.431176819 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_70
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 8.781365235693388
_cell_length_b 8.277540145008855
_cell_length_c 8.195831395146779
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 77.153969365120545
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.165798895645296 0.321329672892229 -0.120881386086099
C1_0 C -0.091864416245328 0.135437864201354 -0.183644317317270
C4_0 C -0.010542352077715 0.416419341271928 -0.253224190238351
H1_0 H -0.153533608938707 0.026953377053569 -0.132424907620237
C2_0 C 0.047477758077512 0.144859717274847 -0.303055607004973
C3_0 C 0.094997279579983 0.306414763021740 -0.342581656396079
C5_0 C -0.004209879881683 0.584944487574531 -0.265823964075671
O1_0 O 0.132534913058188 0.018618143441169 -0.378023282616213
H3_0 H 0.199759575305547 0.341797310209602 -0.432840775311290
N1_0 N 0.000444124771187 0.725647423250858 -0.275952272809372
H2_0 H 0.078771451513431 -0.085017526791826 -0.337291159582257
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            71
# Energy:          -7227.9975084 kJ/mol
# Relative energy: 6.4398944 kJ/mol
# Density:         1.426929864 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_71
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2
_cell_length_a 17.810785523349384
_cell_length_b 3.922528666164339
_cell_length_c 8.338530822894707
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.538646952489124 0.750000000000000 0.172350588238174
C1_0 C 0.577536645167259 0.750000000000000 0.359768116713578
C4_0 C 0.626709355297400 0.750000000000000 0.083529797437799
H1_0 H 0.541848076650508 0.750000000000000 0.465145606538869
C2_0 C 0.655530264729097 0.750000000000000 0.355060169173373
C3_0 C 0.683683460151328 0.750000000000000 0.196210121871162
C5_0 C 0.634579611312483 0.750000000000000 -0.083458030516909
O1_0 O 0.702939671312764 0.750000000000000 0.481080420175215
H3_0 H 0.742778530080159 0.750000000000000 0.165427600435539
N1_0 N 0.639867983554752 0.750000000000000 -0.222933668772007
H2_0 H 0.675071114191889 0.750000000000000 0.585257066415897
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            72
# Energy:          -7227.9841937 kJ/mol
# Relative energy: 6.4532091 kJ/mol
# Density:         1.42915564 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_72
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4_1 2_1 2'
_symmetry_Int_Tables_number 92
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -y+1/2,x+1/2,z+1/4
4 y+1/2,-x+1/2,z+3/4
5 -x+1/2,y+1/2,-z+1/4
6 x+1/2,-y+1/2,-z+3/4
7 y,x,-z
8 -y,-x,-z+1/2
_cell_length_a 5.881291635467440
_cell_length_b 5.881291635467440
_cell_length_c 33.631512832884823
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.034155939852218 0.878164173248262 -0.345353389753042
C1_0 C 0.212229537857601 0.750321160301871 -0.330368686574985
C4_0 C -0.001446741539066 1.092331940395398 -0.310397683997163
H1_0 H 0.269869263077387 0.595603733577407 -0.344764811206895
C2_0 C 0.316295449865495 0.866404106902407 -0.299332725173407
C3_0 C 0.194400143392117 1.064241910074814 -0.288075320789519
C5_0 C -0.166829553094081 1.261179306837329 -0.305602940479397
O1_0 O 0.510057618310440 0.807301926252998 -0.280572498301730
H3_0 H 0.244976685873772 1.179688006449790 -0.264543390459045
N1_0 N -0.305889254448111 1.400866014144078 -0.301633205390471
H2_0 H 0.565555745764169 0.655650079303914 -0.290002658556945
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            73
# Energy:          -7227.8707031 kJ/mol
# Relative energy: 6.5666997 kJ/mol
# Density:         1.498602131 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_73
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 7.342855388926383
_cell_length_b 6.068309692934903
_cell_length_c 13.245217224194919
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 109.971921061474802
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.182479469019763 0.317829638116692 0.384626164951947
C1_0 C 0.216226296068835 0.330854801816988 0.263689396766887
C4_0 C 0.251196957883108 0.043259906626811 0.399937081032211
H1_0 H 0.187961650251385 0.481736075371568 0.217008673563650
C2_0 C 0.279950490441701 0.132794630107613 0.235501201117238
C3_0 C 0.301332122632313 -0.032930690651904 0.314127206635735
C5_0 C 0.253215453706540 -0.081247813849465 0.489208637673264
O1_0 O 0.320261253973033 0.109049491809436 0.143585599210683
H3_0 H 0.357682429939088 -0.197246471154676 0.310741232565087
N1_0 N 0.256256202036907 -0.191608645828435 0.562023500338057
H2_0 H 0.307513422520973 -0.049048733718242 0.121137062634465
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            74
# Energy:          -7227.8548386 kJ/mol
# Relative energy: 6.5825642 kJ/mol
# Density:         1.435897396 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_74
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 3.982679426625103
_cell_length_b 10.116536453330610
_cell_length_c 14.520927957783085
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 81.690300788260316
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.095570160367614 0.630808376625763 -0.569059583613745
C1_0 C 0.128384887933523 0.739337366881035 -0.643432381051546
C4_0 C -0.045233233234198 0.728693260540326 -0.473997336200626
H1_0 H 0.169679916871877 0.719771730470243 -0.717529118570573
C2_0 C 0.242563960392010 0.847228466374719 -0.597555709612780
C3_0 C 0.142590185110865 0.841663923851818 -0.499906616699532
C5_0 C -0.188556456698640 0.687048369506666 -0.385148852129097
O1_0 O 0.429680663263332 0.948789443252846 -0.638509195785122
H3_0 H 0.210397197413305 0.915161070266862 -0.451181473740643
N1_0 N -0.311143673144804 0.646657651374434 -0.312643887370458
H2_0 H 0.522387454064061 0.922373956852933 -0.703452215212750
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            75
# Energy:          -7227.7760593 kJ/mol
# Relative energy: 6.6613435 kJ/mol
# Density:         1.470561662 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_75
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 17.567229223043185
_cell_length_b 7.735593041378528
_cell_length_c 16.638770652790019
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -0.345651510498532 -0.014969055004099 0.094779228894350
C1_0 C -0.308693299137517 0.018865349752229 0.001568161909445
C4_0 C -0.256134747123949 -0.002151916443073 0.138329533479517
H1_0 H -0.345699903924579 0.022566123070704 -0.050497979634666
C2_0 C -0.230202741935494 0.039189422772132 0.002910948973792
C3_0 C -0.199745664756807 0.026657863321407 0.081496938888096
C5_0 C -0.248880954418560 -0.018373358806136 0.221753363765910
O1_0 O -0.184904102053437 0.069485065813544 -0.061198005651142
H3_0 H -0.139542092771963 0.036145966955916 0.095356089667798
N1_0 N -0.245671773933010 -0.030313329040272 0.291675361207254
H2_0 H -0.214336860779293 0.057364320846744 -0.112226571800353
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            76
# Energy:          -7227.6585877 kJ/mol
# Relative energy: 6.7788151 kJ/mol
# Density:         1.417972735 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_76
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 7.711573502251451
_cell_length_b 10.495133260353631
_cell_length_c 7.243400952380697
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.529812731866998 0.594577100840379 0.644377515091707
C1_0 C 0.606134483438871 0.675380853850422 0.457506425676468
C4_0 C 0.474757872220743 0.735420198837425 0.754928520670164
H1_0 H 0.660276042704607 0.624724340799636 0.340554883301307
C2_0 C 0.591475597383136 0.806431592936762 0.478406691019049
C3_0 C 0.516172039064144 0.841461657836702 0.649685409158556
C5_0 C 0.394547315959073 0.729467694933391 0.928039588278041
O1_0 O 0.641586830158040 0.894881736826119 0.353510962232120
H3_0 H 0.492025198004000 0.938734641654247 0.694558637925683
N1_0 N 0.326866479955398 0.717997209411106 1.071372737285887
H2_0 H 0.706855528515425 0.852383680576454 0.251551780861016
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            77
# Energy:          -7227.2255893 kJ/mol
# Relative energy: 7.2118135 kJ/mol
# Density:         1.411175735 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_77
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2
_cell_length_a 16.704895405947454
_cell_length_b 3.836026133318823
_cell_length_c 9.192527711853016
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S 0.412959407365275 0.750000000000000 0.569884163147226
C1_0 C 0.315490456392881 0.750000000000000 0.623528416954297
C4_0 C 0.445977181339091 0.750000000000000 0.748946463511622
H1_0 H 0.268839938438791 0.750000000000000 0.541718623505080
C2_0 C 0.307734694998570 0.750000000000000 0.773610562069480
C3_0 C 0.382514276550103 0.750000000000000 0.846285933622583
C5_0 C 0.527937172336160 0.750000000000000 0.779743453760871
O1_0 O 0.238340597054669 0.750000000000000 0.849551383011732
H3_0 H 0.389229738647763 0.750000000000000 0.963833387407926
N1_0 N 0.596822650240545 0.750000000000000 0.802525214531262
H2_0 H 0.191311747858379 0.750000000000000 0.782802279285330
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            78
# Energy:          -7227.0547942 kJ/mol
# Relative energy: 7.3826086 kJ/mol
# Density:         1.428105537 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_ii_rank_78
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.874196348614411
_cell_length_b 5.727203931470796
_cell_length_c 17.448747653117394
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 82.557470682356069
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1_0 S -1.342294064805847 0.259835890376139 0.945080090703880
C1_0 C -1.198507802070188 0.015174909976796 0.910258858181250
C4_0 C -1.529664207265020 0.237836316204709 0.876540659093725
H1_0 H -1.051392786589779 -0.047695517876294 0.935744301210730
C2_0 C -1.289947948426911 -0.081104054376384 0.847843465070743
C3_0 C -1.481376174498704 0.046393642735121 0.828584903717098
C5_0 C -1.698839388738707 0.406669313747157 0.870857598951948
O1_0 O -1.212996756744883 -0.272908909941741 0.807507361595995
H3_0 H -1.578167653199710 0.004786362050725 0.781439053719781
N1_0 N -1.838601491592008 0.548306107689783 0.865267939706961
H2_0 H -1.075384513547942 -0.337207335633265 0.828512826514658
#END

########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            1                                                   #
# Energy:          -17771.9621606 kJ/mol                               #
# Relative energy: 0.0000000 kJ/mol                                    #
# Density:         1.452378244 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_1
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.542637173255820
_cell_length_b 8.996726662566333
_cell_length_c 14.844134604250637
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.101176742093742
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.080698755085163 0.522778137294941 -0.141824720394990
H1_0 H -0.003987900028871 0.515811426945885 -0.194167850192424
C1_0 C -0.162509194408063 0.396695627135578 -0.120724587976210
C5_0 C -0.086350580739325 0.654067128788986 -0.096238424064271
C2_0 C -0.255961929295156 0.403360106095990 -0.045244671512372
N3_0 N -0.141486482091646 0.283351198778301 -0.179975826873851
C4_0 C -0.180910100462987 0.661818261807155 -0.020911407353103
N2_0 N 0.000765888956993 0.767987090804346 -0.124798341187976
H2_0 H -0.321070056002366 0.306233784971830 -0.025097639009345
C3_0 C -0.262864306446426 0.535936889349780 0.003407249807682
S1_0 S -0.197285269635615 0.118879623040692 -0.159618490578249
H4_0 H -0.185312254512597 0.764782556402254 0.017000071008444
H5_0 H 0.048711774986338 0.766420362443817 -0.187016433723520
H6_0 H -0.021371642753968 0.869674485252086 -0.097611840508920
H3_0 H -0.334638058731528 0.540569779932464 0.062558059309815
O1_0 O -0.155822128589483 0.030030636103784 -0.238841764248983
O2_0 O -0.137209285534632 0.059293303805467 -0.072757601045640
C6_0 C -0.405758541779746 0.111929610916447 -0.158294887194451
C7_0 C -0.495283579710407 0.220787758452569 -0.203086847119221
C11_0 C -0.475921164248364 -0.006777587040956 -0.114435801082848
H7_0 H -0.438004997721036 0.312333339958639 -0.236667371509489
C8_0 C -0.658206323349743 0.211213722243795 -0.203264780507809
C10_0 C -0.638916296932325 -0.016013293069480 -0.115632160308870
H11_0 H -0.403639699639782 -0.089688804938867 -0.079437711175404
H8_0 H -0.729140020536991 0.297454980940339 -0.236130988358105
C9_0 C -0.729413540670246 0.093037306464570 -0.159570660710510
H10_0 H -0.696186905701475 -0.106575780542409 -0.081091077947072
H9_0 H -0.856560924498841 0.087265691103878 -0.158590787097280
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            2                                                   #
# Energy:          -17771.0750739 kJ/mol                               #
# Relative energy: 0.8870867 kJ/mol                                    #
# Density:         1.427749092 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_2
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.589384423305763
_cell_length_b 9.322112491341050
_cell_length_c 23.496980416376246
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.094005108227334 0.304394851784992 0.924330210544092
H1_0 H -0.187363685962433 0.302500674087997 0.910975121080719
C1_0 C -0.033844671878084 0.435303445814743 0.923376446021003
C5_0 C -0.035753521785597 0.176887182989605 0.935445281844219
C2_0 C 0.095747200058569 0.437264472377345 0.934564512264398
N3_0 N -0.112631258971172 0.546088590865188 0.910156381384904
C4_0 C 0.095299565572141 0.177903752686597 0.944965118517434
N2_0 N -0.106650352197956 0.057656818068413 0.937052965756496
H2_0 H 0.144816857617266 0.539254575361734 0.935645018015802
C3_0 C 0.158474762930915 0.307855246858690 0.944630513483815
S1_0 S -0.057311450927081 0.695883097870280 0.889764452301446
H4_0 H 0.142427537056347 0.076977344906636 0.953892799920618
H5_0 H -0.200538661446262 0.057555420941966 0.925779259790342
H6_0 H -0.061592862760573 -0.039052094860690 0.937803338710595
H3_0 H 0.259928255144256 0.309047506918329 0.952479479661588
O1_0 O -0.167967774433645 0.782796998243054 0.873269866739664
O2_0 O 0.027675751477542 0.769549641283549 0.929914403867921
C6_0 C 0.031301728981443 0.663741628580701 0.826411201024229
C7_0 C 0.137837203864141 0.747364362087159 0.814929066218072
C11_0 C -0.011384742902108 0.560747875777519 0.787709577975099
H7_0 H 0.170766294538617 0.825065552603123 0.846122961298422
C8_0 C 0.200745115055626 0.729388150726182 0.763250622757289
C10_0 C 0.052433059841417 0.543704059750089 0.736321821148894
H11_0 H -0.093309826740263 0.494920270628008 0.797638123465712
H8_0 H 0.283579489166322 0.794140514520695 0.753627708256075
C9_0 C 0.157561205203197 0.628353208211052 0.723944860466334
H10_0 H 0.020388643716420 0.463801873385403 0.705837430334410
H9_0 H 0.206424885451059 0.615446825784584 0.683593676061825
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            3                                                   #
# Energy:          -17771.0515849 kJ/mol                               #
# Relative energy: 0.9105756 kJ/mol                                    #
# Density:         1.471322985 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_3
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 12.108153854482188
_cell_length_b 10.783556297753378
_cell_length_c 17.406260116415645
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 97.959723357339243
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.349409049244789 0.622558215234164 0.283896895666282
H1_0 H -0.329606626236162 0.529741823006503 0.295616202314067
C1_0 C -0.350527291252302 0.698591575324686 0.347503863155356
C5_0 C -0.369319849155848 0.663105671242498 0.208730675076770
C2_0 C -0.377822400439616 0.823207538347758 0.334067252733133
N3_0 N -0.325748160763087 0.639287763243970 0.417314742884973
C4_0 C -0.396188134094607 0.788655899606964 0.195252729685920
N2_0 N -0.362894420152962 0.581356809841785 0.151219750207128
H2_0 H -0.380148673168217 0.883739522873298 0.383430987592311
C3_0 C -0.401134588103743 0.866193853493315 0.257881371902867
S1_0 S -0.252273925995940 0.707024811947012 0.488203600400652
H4_0 H -0.411765530740007 0.821107849782568 0.135786497252212
H5_0 H -0.354268148843174 0.616583270363524 0.097879362342835
H6_0 H -0.328669479172673 0.495367874033697 0.164460629678462
H3_0 H -0.423089000125323 0.963413569561281 0.247748849807931
O1_0 O -0.284542751536277 0.835257684207728 0.503792521864435
O2_0 O -0.249219500889921 0.622558414061799 0.554901402866254
C6_0 C -0.114275426274310 0.711949288358579 0.463233999450642
C7_0 C -0.073662096772719 0.607690995415786 0.428274961109017
C11_0 C -0.047391993041763 0.815966274560928 0.481681215566428
H7_0 H -0.126971335416461 0.527150651116730 0.414580907956749
C8_0 C 0.035487869464866 0.608515362687651 0.411468219904818
C10_0 C 0.062096350810845 0.815219613070449 0.465133496378588
H11_0 H -0.081115809528590 0.895644246336193 0.508714795245336
H8_0 H 0.068679295886832 0.527926941515437 0.384801787156777
C9_0 C 0.103063186304101 0.712299735698897 0.429638683022159
H10_0 H 0.115688066401046 0.895273893803830 0.479689379363228
H9_0 H 0.187487851433892 0.714096210332855 0.415138339156836
N3_1 N -0.310064181819075 0.353056144310509 0.323498883049074
C1_1 C -0.341117890053954 0.296477962063967 0.387309814487726
S1_1 S -0.280673672279501 0.270818703155423 0.252445459009244
N1_1 N -0.359307042805770 0.377563364055023 0.445397378836861
C2_1 C -0.356020749117294 0.169875649337400 0.400642388777215
O1_1 O -0.256399329761538 0.359614114941083 0.193033809457969
O2_1 O -0.364805914147134 0.175998457785596 0.225943217769899
C6_1 C -0.152876509754499 0.191962342340526 0.282717129606302
H1_1 H -0.346594005155753 0.472102999777591 0.435408433163690
C5_1 C -0.390727152308734 0.341749157649100 0.514527458201264
H2_1 H -0.342911021632216 0.103162680804966 0.356398414404505
C3_1 C -0.391820545491589 0.131811257877700 0.469556681512386
C7_1 C -0.056529365310746 0.262771638204866 0.302887835415213
C11_1 C -0.149232925539670 0.062760855635366 0.283762535976917
C4_1 C -0.411610582833100 0.215667939132918 0.526269373244802
N2_1 N -0.399094180950998 0.429483929114088 0.568655271596374
H3_1 H -0.403039778064577 0.033063283487342 0.479118336752892
H7_1 H -0.061610580923960 0.363497700669282 0.302108557102963
C8_1 C 0.045327925063282 0.202942383925493 0.322544184629999
C10_1 C -0.047120873980972 0.003701209183947 0.305080946290282
H11_1 H -0.224855574698918 0.009192452216431 0.267378226018479
H4_1 H -0.437352278336069 0.187119783187971 0.580845365495410
H5_1 H -0.399820473420830 0.396432833481758 0.623642235111837
H6_1 H -0.354412441395352 0.509693858353898 0.564431333993948
H8_1 H 0.120863600891028 0.257374660920309 0.338222962620897
C9_1 C 0.049944669554027 0.073398301099479 0.323543927065293
H10_1 H -0.043460660562178 -0.097054783609084 0.307229382670787
H9_1 H 0.129246203539517 0.026097600322632 0.338970718375129
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            4                                                   #
# Energy:          -17770.8185345 kJ/mol                               #
# Relative energy: 1.1436261 kJ/mol                                    #
# Density:         1.416851469 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.843412971271658
_cell_length_b 10.607633992465725
_cell_length_c 9.301174079870735
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 83.500782354566240
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.425863703417377 0.094430534960439 0.672040896675795
H1_0 H -0.412896333826670 0.187778036173621 0.669785825566085
C1_0 C -0.424707123190836 0.033958569357871 0.540771180976794
C5_0 C -0.436458346301240 0.036377796269476 0.803200354830892
C2_0 C -0.435133960195697 -0.095661272609252 0.542395411520605
N3_0 N -0.411998844944250 0.112548037133632 0.425687215444307
C4_0 C -0.445329890126607 -0.094666756018792 0.805296293785355
N2_0 N -0.438121016948284 0.107396426873315 0.922925561466697
H2_0 H -0.435946353902885 -0.144998898677779 0.440616157347887
C3_0 C -0.444717712443453 -0.158158152792977 0.675158932893405
S1_0 S -0.390699604966270 0.057156496137127 0.270481296302609
H4_0 H -0.453792273994323 -0.141598104094257 0.909200218969299
H5_0 H -0.438487475770581 0.062446459546238 1.019973074916094
H6_0 H -0.427061673450126 0.201221322299346 0.919455376436578
H3_0 H -0.451902814941045 -0.259652972307514 0.676450143193271
O1_0 O -0.429567618902759 -0.029452858872226 0.207291424644320
O2_0 O -0.374823494334047 0.167659824678480 0.178214154472041
C6_0 C -0.327538140137112 -0.029255547571594 0.287977401394715
C7_0 C -0.314499890702548 -0.134806762321720 0.200611686943029
C11_0 C -0.290993389632036 0.012914636535501 0.385109184285432
H7_0 H -0.344036666640873 -0.167495101072667 0.127719341698622
C8_0 C -0.263570022476275 -0.197565673912794 0.209339863221980
C10_0 C -0.240355424208343 -0.050820096714012 0.393053429272710
H11_0 H -0.302042626354765 0.094229102757912 0.453794154572286
H8_0 H -0.252794647637424 -0.279818304452777 0.141852690378032
C9_0 C -0.226553810158636 -0.155359785786205 0.305069033715574
H10_0 H -0.211637040721699 -0.019046748250341 0.468503212484555
H9_0 H -0.186939696036111 -0.204699401926639 0.311298244480734
H9_1 H -0.315618159584459 0.215380770220630 0.811886579726943
C9_1 C -0.275599427343137 0.165515230403827 0.796166450494510
C8_1 C -0.266649633417442 0.060571204268259 0.881146839382610
C10_1 C -0.233402445947730 0.207048741544144 0.690464112279649
C7_1 C -0.215764108969810 -0.004816316863566 0.859389096516015
H8_1 H -0.299441493766085 0.030134098334134 0.964850605650597
C11_1 C -0.182227432424848 0.142312050635369 0.667423103605034
H10_1 H -0.240427962892548 0.289770706758450 0.625567310349642
C6_1 C -0.174190095910772 0.036018907724249 0.751324572341576
H7_1 H -0.208365160397106 -0.086737566033315 0.925058179316771
H11_1 H -0.148958547086017 0.173264732297143 0.585300468345461
S1_1 S -0.112186547189963 -0.057316724349919 0.712388370271859
N3_1 N -0.096346751248386 -0.111287069905831 0.861831755764535
O1_1 O -0.068906552871885 0.021539954740596 0.630173867008160
O2_1 O -0.129119544098854 -0.167859859378910 0.631088664871915
C1_1 C -0.081930971535756 -0.033249359214787 0.968009880534401
N1_1 N -0.080935256553283 -0.093816400648754 1.098521714415436
C2_1 C -0.068735386855610 0.095290842069373 0.962386355220887
H1_1 H -0.094912961293454 -0.186573388107175 1.104200702857326
C5_1 C -0.066002648042995 -0.038723536762152 1.221220561165792
H2_1 H -0.068269595422559 0.145382745274640 0.860645181882561
C3_1 C -0.054555372272908 0.154994384885881 1.087381236414469
C4_1 C -0.052620648867792 0.090467617046276 1.216118768633168
N2_1 N -0.064607578307127 -0.110587008703535 1.339137793856303
H3_1 H -0.044186185698194 0.255164131448751 1.083650003222705
H4_1 H -0.039907828635320 0.135206548478681 1.312235893594778
H5_1 H -0.059487166915408 -0.067022983732776 1.434435043189743
H6_1 H -0.078077932945214 -0.202696184980852 1.343862555587976
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            5                                                   #
# Energy:          -17770.6046618 kJ/mol                               #
# Relative energy: 1.3574988 kJ/mol                                    #
# Density:         1.43791933 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'2_rank_5
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.595541298688577
_cell_length_b 9.305471510417705
_cell_length_c 46.717860184622218
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.090003555604308 0.944009328315250 0.087295550539743
H1_0 H -0.184535983163663 0.940772565253071 0.081344850249734
C1_0 C -0.030674824589344 1.075106012422177 0.085082784070188
C5_0 C -0.030981585912307 0.817422170302045 0.093261813644848
C2_0 C 0.100007794067757 1.078158770035060 0.089231626881706
N3_0 N -0.111974826695238 1.183431261789515 0.078411362472257
C4_0 C 0.100541924321687 0.819524516887779 0.097026458020072
N2_0 N -0.102280466062136 0.698329144739930 0.095367893239115
H2_0 H 0.149366421046847 1.180019413152895 0.088081789529477
C3_0 C 0.163464524897369 0.949678334733154 0.094961750394131
S1_0 S -0.063466499202286 1.338166889913808 0.069322189669667
H4_0 H 0.148672489770604 0.719788920994284 0.102126631492475
H5_0 H -0.195557786876429 0.698190418164010 0.089426115927238
H6_0 H -0.057699467673033 0.600971072324785 0.095403457541478
H3_0 H 0.265537293099623 0.951407413146858 0.097892433543794
O1_0 O -0.178202613385404 1.421427015026622 0.062691818019536
O2_0 O 0.021592926191968 1.409812776345569 0.089811613021801
C6_0 C 0.021440966645164 1.322664078162072 0.036537476303984
C7_0 C 0.112641509879269 1.426123886464527 0.030073116250596
C11_0 C -0.010432250966551 1.215423571052472 0.016950180876694
H7_0 H 0.135719154645258 1.509188843513999 0.045588211466743
C8_0 C 0.171723488858047 1.422140126539513 0.003459726811757
C10_0 C 0.050328953861543 1.211720359647088 -0.009514984054039
H11_0 H -0.082648088709481 1.136977368049183 0.022336918740935
H8_0 H 0.240473792745271 1.504557913986104 -0.002052825089374
C9_0 C 0.141111187911965 1.314988429473114 -0.016281592346377
H10_0 H 0.025319444614766 1.128944595257899 -0.024992949207408
H9_0 H 0.187490425355751 1.313312415748907 -0.037033172233150
H3_1 H -0.239515244211997 0.825637960711085 0.149068119176285
C3_1 C -0.341096107407109 0.826927021799779 0.152772109703393
C2_1 C -0.404318274466133 0.697204913086309 0.157406401962279
C4_1 C -0.403988769605532 0.957242034136116 0.152707427110146
C1_1 C -0.534004086750949 0.699347054476672 0.162820204058484
H2_1 H -0.355495907080913 0.594906892532633 0.156803806938658
C5_1 C -0.535275591319391 0.958305885652200 0.157051754775337
H4_1 H -0.356549349577823 1.058487634736671 0.148554692072714
N1_1 N -0.593915770748845 0.830546479559187 0.162358344357399
N3_1 N -0.613050177853775 0.588394241347030 0.169317375229846
N2_1 N -0.606001075598751 1.077770356030711 0.156082682040926
H1_1 H -0.687356178708730 0.832453995442887 0.168965180090436
S1_1 S -0.557948711924551 0.438835660934734 0.179867517890531
H5_1 H -0.700097787954837 1.077744734607251 0.161524508113360
H6_1 H -0.560810385757704 1.174615572300062 0.155918601392596
O1_1 O -0.668597699675997 0.352071399842916 0.188233482960485
O2_1 O -0.472814678941510 0.364249469272070 0.159818967796119
C6_1 C -0.469425098227320 0.472070757280493 0.211693324521898
C7_1 C -0.512382346637289 0.575360117388024 0.231097596862747
C11_1 C -0.362657249964509 0.388858258955300 0.217512785274658
H7_1 H -0.594468893056317 0.640918309238928 0.226077284190843
C8_1 C -0.448614132174421 0.593043246201233 0.256927546348412
C10_1 C -0.299796930367273 0.407486445581935 0.243486980148717
H11_1 H -0.329540390148372 0.310889006672445 0.201874243324428
H8_1 H -0.480876767529405 0.673149891461012 0.272215976114110
C9_1 C -0.343272482690924 0.508788028994679 0.263199950845233
H10_1 H -0.216812561138859 0.343013334136774 0.248358593440034
H9_1 H -0.294524734260964 0.522258181791878 0.283491748592954
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            6                                                   #
# Energy:          -17770.6006318 kJ/mol                               #
# Relative energy: 1.3615288 kJ/mol                                    #
# Density:         1.445028287 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_6
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.699782292110745
_cell_length_b 10.606186340233728
_cell_length_c 9.243452729694484
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.454925167614277
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.340328451372108 0.910779647294310 0.934529381238053
H1_0 H -0.316143078865785 0.816362718439583 0.931085456163092
C1_0 C -0.329897127318852 0.971811531761213 1.064587214303167
C5_0 C -0.372973161683945 0.965892482329997 0.809756573217376
C2_0 C -0.349866507900380 1.101907556733531 1.067286983252673
N3_0 N -0.299930736560590 0.891771923969355 1.171512762180880
C4_0 C -0.394985358374700 1.096234824057279 0.812251982134827
N2_0 N -0.382840328490836 0.892141855106961 0.693112093011889
H2_0 H -0.342847563429548 1.153440277708881 1.167801172539427
C3_0 C -0.381850053725532 1.161654673006064 0.940381681180533
S1_0 S -0.275574858887918 0.937965202959992 1.330451240558996
H4_0 H -0.423370628251817 1.141699846765108 0.714972902064309
H5_0 H -0.394599978999424 0.934442210252474 0.595794966904707
H6_0 H -0.353461782342905 0.801122828583648 0.690705896900534
H3_0 H -0.397573574046376 1.263029051263450 0.941679956489667
O1_0 O -0.366767204937885 1.015026760780176 1.401195270447453
O2_0 O -0.247904310184326 0.822772588834902 1.411002512490721
C6_0 C -0.147861918228312 1.029365521689380 1.324580325544269
C7_0 C -0.130580582130462 1.114999579444043 1.436327481513009
C11_0 C -0.062772080759886 1.006005385786022 1.217254771846806
H7_0 H -0.197655921562233 1.131105537936616 1.519534977657695
C8_0 C -0.026013031357189 1.177398231106000 1.440567528761747
C10_0 C 0.041070063810858 1.069961586703317 1.222065185458259
H11_0 H -0.077512707323041 0.937631944939441 1.132436854230823
H8_0 H -0.010844277430923 1.242279562786727 1.528933011307731
C9_0 C 0.059675131698532 1.155235873142892 1.333631343730360
H10_0 H 0.108157954885373 1.052021297596595 1.139220920163467
H9_0 H 0.141203236293484 1.203904627282902 1.338457499770947
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            7                                                   #
# Energy:          -17770.4381302 kJ/mol                               #
# Relative energy: 1.5240304 kJ/mol                                    #
# Density:         1.424713908 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_7
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.618034476123551
_cell_length_b 9.264747179507168
_cell_length_c 47.257814104854603
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.405471853330218 0.048533504119785 0.163568436715626
H1_0 H -0.312497635004448 0.049485476366865 0.170325541890591
C1_0 C -0.466966981109207 -0.082120808580067 0.164500000064433
C5_0 C -0.460234051362661 0.176411920767627 0.156211938699146
C2_0 C -0.596044149934272 -0.082722959577199 0.158603370618077
N3_0 N -0.389069141321937 -0.193534114365666 0.171377096603637
C4_0 C -0.589904669356179 0.176283063023123 0.150076683181768
N2_0 N -0.387686674377433 0.294425038655270 0.155098751864242
H2_0 H -0.646938068132679 -0.184165521308870 0.158759639335070
C3_0 C -0.655353758566888 0.047273073129398 0.151610069166944
S1_0 S -0.443467751091442 -0.347105453784568 0.179930299717652
H4_0 H -0.634359669845095 0.276842212281770 0.143837932226002
H5_0 H -0.431135736807086 0.391665030757901 0.152647762733785
H6_0 H -0.295633363260350 0.294858420807194 0.161855491356509
H3_0 H -0.756002793561561 0.047400573697646 0.147013406892344
O1_0 O -0.524592824988542 -0.417433879052395 0.158736394998542
O2_0 O -0.332947346266742 -0.434435140279428 0.188046865674990
C6_0 C -0.534194840399029 -0.322241362993091 0.211299349110894
C7_0 C -0.493252398060739 -0.221212734893705 0.231263094536537
C11_0 C -0.639809100688896 -0.408562571589347 0.216227467545062
H7_0 H -0.411777674398168 -0.153593512946453 0.226892297060361
C8_0 C -0.558191264096830 -0.208508179696406 0.256741850682369
C10_0 C -0.704032153375121 -0.394686613811484 0.241845630365619
H11_0 H -0.671051378883023 -0.484953011111127 0.200211635979460
H8_0 H -0.527547468700854 -0.130186752438903 0.272462857550420
C9_0 C -0.662832302795660 -0.295488358699350 0.262073645405349
H10_0 H -0.786414805387778 -0.461285983145602 0.246033885514536
H9_0 H -0.712938526630718 -0.286248750263939 0.282038149792945
C3_1 C -0.338887198147454 -0.077409664691416 0.094566910702978
C2_1 C -0.398955888484878 0.051190388653790 0.086939413370095
C4_1 C -0.403744399535151 -0.206585065854497 0.097328533487459
H3_1 H -0.237792202497060 -0.076707008030117 0.098663674085091
C1_1 C -0.528686534399398 0.049128160711476 0.081707923627157
H2_1 H -0.347970697285513 0.152350585929561 0.085563427476498
C5_1 C -0.533813924474191 -0.208133862690374 0.091779370740613
H4_1 H -0.358083832530178 -0.305379864095996 0.104183312830548
N1_1 N -0.589179017652506 -0.081679716099722 0.083886516328003
N3_1 N -0.608652304987451 0.157503122205494 0.074306553766211
N2_1 N -0.607117120013678 -0.325530870859648 0.093974129317431
H1_1 H -0.683425485739052 -0.083944812174712 0.077855180408895
S1_1 S -0.562286189252135 0.317241405317600 0.068183507167436
H5_1 H -0.564732275272004 -0.423378189717115 0.096692602207754
H6_1 H -0.698330802790748 -0.326128291974095 0.086890039071561
O1_1 O -0.485411511044086 0.383381119366416 0.090689938084849
O2_1 O -0.677198608973856 0.399157129139523 0.061197656169706
C6_1 C -0.470624406239294 0.317475264586685 0.036642916665832
C7_1 C -0.384614358372386 0.429411173186661 0.032328260837439
C11_1 C -0.494080246828285 0.214824543506633 0.015666453229599
H7_1 H -0.368384168341957 0.508915756046692 0.048865136032421
C8_1 C -0.321930044600959 0.438640517360169 0.006495944854136
C10_1 C -0.429823516647380 0.224550694748628 -0.009982758744844
H11_1 H -0.562724677770576 0.129776431215924 0.019341841005202
H8_1 H -0.256751212278829 0.527265686062654 0.002714292663582
C9_1 C -0.344152225347797 0.336378867326970 -0.014621230310034
H10_1 H -0.447811721189657 0.145364190809715 -0.026518205097762
H9_1 H -0.295234153835771 0.345031671693476 -0.034760118626138
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            8                                                   #
# Energy:          -17770.2833724 kJ/mol                               #
# Relative energy: 1.6787882 kJ/mol                                    #
# Density:         1.407842058 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_8
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.624827378058042
_cell_length_b 9.281510083970662
_cell_length_c 23.853633528264599
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.405515921672403 0.925144080819241 0.579558564029739
H1_0 H -0.312677771021223 0.924052363541737 0.593058875837681
C1_0 C -0.466515383140075 1.055877990769267 0.580705216814659
C5_0 C -0.460530870331707 0.797413841362099 0.565291489478154
C2_0 C -0.595246645641556 1.056858268349430 0.568444577083698
N3_0 N -0.388705668898602 1.167084126947991 0.594411478208971
C4_0 C -0.589970400680809 0.797806033276060 0.552901228212952
N2_0 N -0.388411671791421 0.679217410476860 0.563608400020547
H2_0 H -0.645644548099210 1.158430823144500 0.568174678426053
C3_0 C -0.654891055907239 0.927008325301856 0.555063483642475
S1_0 S -0.443345446995528 1.320225110652623 0.611355539362127
H4_0 H -0.634659362622579 0.697311788956092 0.540869330029058
H5_0 H -0.431960379268773 0.582122793066756 0.559044232764480
H6_0 H -0.296179983338340 0.678832106274532 0.576673355806675
H3_0 H -0.755281726365082 0.927112727198215 0.545547561369800
O1_0 O -0.333107626354819 1.407525600450794 0.627649615225178
O2_0 O -0.524312359181004 1.390694267616809 0.569378268623516
C6_0 C -0.534328293178133 1.294871632549581 0.673390499602151
C7_0 C -0.639895087973446 1.380988112859695 0.683172944596000
C11_0 C -0.493625385705336 1.193659890040530 0.712845790514647
H7_0 H -0.670968021513074 1.457508955717304 0.651510352158217
C8_0 C -0.704314716972036 1.366708284904690 0.733849272367451
C10_0 C -0.558771972004357 1.180522466393841 0.763240345876464
H11_0 H -0.412173532055520 1.126220229245421 0.704176416773188
H8_0 H -0.786656726462228 1.433147988521793 0.742168476561588
C9_0 C -0.663371128148241 1.267287562924621 0.773818937468475
H10_0 H -0.528334329799398 1.102045586090452 0.794309308073231
H9_0 H -0.713642835503809 1.257683677245304 0.813306334774014
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            9                                                   #
# Energy:          -17770.2357267 kJ/mol                               #
# Relative energy: 1.7264339 kJ/mol                                    #
# Density:         1.428454421 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_9
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.603121934486676
_cell_length_b 9.327521979009870
_cell_length_c 46.882695447709615
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.093949969250607 0.793880825185771 0.211134848569147
H1_0 H -0.187395365108578 0.793399281484187 0.204612050786922
C1_0 C -0.032115065209795 0.923628168773859 0.210573808275541
C5_0 C -0.037714937596216 0.665448664013114 0.216821313814827
C2_0 C 0.097530319245989 0.923204994295115 0.215840563160561
N3_0 N -0.110141387162547 1.035631558040854 0.204395536719898
C4_0 C 0.092985389489695 0.664405171089841 0.222003494259620
N2_0 N -0.109673258586614 0.547679520565258 0.217087227416508
H2_0 H 0.148224717110993 1.024068152000466 0.216136100240641
C3_0 C 0.158040010802764 0.792873570188644 0.221375646541107
S1_0 S -0.055577581080220 1.186423218260062 0.194659471041757
H4_0 H 0.138553879973700 0.563139190484861 0.226883485474819
H5_0 H -0.203853038325056 0.548637916682079 0.211882277026720
H6_0 H -0.066505035073329 0.450515288107611 0.218789740690325
H3_0 H 0.259346393737693 0.792249233525399 0.225362496549969
O1_0 O -0.166596579617689 1.272652901862484 0.186487020500939
O2_0 O 0.028100429765135 1.259492528605452 0.215109150480536
C6_0 C 0.033250078695128 1.157355547286234 0.162865877171893
C7_0 C -0.008929468095268 1.055373251305860 0.143218121261418
C11_0 C 0.138881340200326 1.242400847362753 0.157278272426484
H7_0 H -0.090304887325031 0.988614499354970 0.148055700021423
C8_0 C 0.054610071224531 1.040657099160663 0.117388996767265
C10_0 C 0.201580325116076 1.226667918220819 0.131305413629088
H11_0 H 0.171232594145703 1.319517385305381 0.173071402786512
H8_0 H 0.023032992822827 0.961593859407726 0.101904525538175
C9_0 C 0.158983067469330 1.126566827628634 0.111375436081348
H10_0 H 0.283776982967817 1.292470016110312 0.126602584677582
H9_0 H 0.207742684453253 1.115435503967049 0.091111537986308
H9_1 H -0.207673113961550 0.606968339214368 0.157875767012227
C9_1 C -0.158273938427007 0.621600389804952 0.137776057278987
C8_1 C -0.201101349440404 0.723899260497817 0.118315958046676
C10_1 C -0.052825270823879 0.537895618985364 0.131495612601403
C7_1 C -0.137736576085073 0.743821247562322 0.092541298132471
H8_1 H -0.284109616280190 0.787998660504987 0.123214959489859
C11_1 C 0.011450877918304 0.556891987198176 0.105865252462869
H10_1 H -0.020933772285608 0.457176004822449 0.146608161188665
C6_1 C -0.031093562103738 0.660856476296479 0.086675620483740
H7_1 H -0.170526856955595 0.822363545409179 0.077073885858858
H11_1 H 0.093526904218063 0.491668104149979 0.100812963860982
S1_1 S 0.057084726472315 0.694105872841426 0.054918874182774
N3_1 N 0.112473394190928 0.544701612020780 0.044582101052982
O1_1 O 0.167502766893377 0.781260845664427 0.063131173731766
O2_1 O -0.028239972565375 0.767772478866331 0.034898611738078
C1_1 C 0.033821168812003 0.433709290779359 0.038115784201867
N1_1 N 0.094070165309294 0.302981524865071 0.037637521616373
C2_1 C -0.095737090388526 0.435371410799410 0.032676018612387
H1_1 H 0.187454406897135 0.301318901860204 0.044206569211901
C5_1 C 0.035863946030238 0.175372233881322 0.032251568629265
H2_1 H -0.144860703895796 0.537224071545859 0.032117601751662
C3_1 C -0.158401067855561 0.305854256538328 0.027839486332133
C4_1 C -0.095173655095314 0.176077602426307 0.027702403392846
N2_1 N 0.106749793130600 0.056315624211542 0.031410875706933
H3_1 H -0.259821740237206 0.306848227163115 0.024038354217349
H4_1 H -0.142265601112989 0.075013032218450 0.023423229681146
H5_1 H 0.200700517282451 0.056335983622101 0.036889443550474
H6_1 H 0.061886779866089 -0.040393018176093 0.031047072975524
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            10                                                  #
# Energy:          -17770.1419114 kJ/mol                               #
# Relative energy: 1.8202492 kJ/mol                                    #
# Density:         1.436484533 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_10
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 14.166555961259631
_cell_length_b 10.976819909479548
_cell_length_c 17.788646971825774
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 56.451752473248995
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -1.362417207333358 0.617502766096467 0.464574942100423
H1_0 H -1.352546549517579 0.524346981523226 0.469672936901426
C1_0 C -1.352564386421308 0.691482280367251 0.522583666646342
C5_0 C -1.376626955240891 0.660716876474494 0.399300045660719
C2_0 C -1.359701618273007 0.817402690057715 0.514762849226715
N3_0 N -1.336309659013923 0.629529202119890 0.581297386464165
C4_0 C -1.382720925676995 0.786956828542402 0.390898531981377
N2_0 N -1.384514831644981 0.580057325739831 0.345640929912138
H2_0 H -1.355751675156534 0.876745753246659 0.561547152543205
C3_0 C -1.374429965165024 0.863261571175340 0.448828749738122
S1_0 S -1.273358383054910 0.695969740272219 0.621824087647022
H4_0 H -1.391820427889857 0.821249100841533 0.338061662298845
H5_0 H -1.350770657474065 0.494801449045306 0.339245772316813
H6_0 H -1.374710062525391 0.615926386743846 0.288717748263342
H3_0 H -1.379650715622368 0.961498179312271 0.442721518509297
O1_0 O -1.322094435028006 0.813020844121053 0.667334417612261
O2_0 O -1.263982206019669 0.604022201108815 0.677611090468660
C6_0 C -1.133063486930517 0.724681502711211 0.528162182184752
C7_0 C -1.092329938295035 0.843422346596740 0.504512406512295
C11_0 C -1.065289104194835 0.624600190699245 0.479664337328065
H7_0 H -1.147148033645755 0.919653624815559 0.542824704975341
C8_0 C -0.980924084766464 0.861727087229248 0.431860258071313
C10_0 C -0.954242379393405 0.644113446372561 0.407474492962894
H11_0 H -1.099239954718606 0.532722335522227 0.499229617062968
H8_0 H -0.948381347794420 0.954023922658615 0.412481034104686
C9_0 C -0.911987069120139 0.762794940846152 0.383724885649757
H10_0 H -0.900176415962386 0.566906799213096 0.369794134225183
H9_0 H -0.825717682254695 0.778743543610579 0.326795493655694
N3_1 N -1.325391599622169 0.351615732445774 0.482018456820339
C1_1 C -1.346920237213107 0.289798857219516 0.556520959860464
S1_1 S -1.278756687937284 0.279599185862312 0.389886732019363
N1_1 N -1.364017621627919 0.364500166722712 0.625227375621129
C2_1 C -1.353483717607638 0.163858473531491 0.571152055183689
O1_1 O -1.260485244765243 0.372570668056564 0.323543296874200
O2_1 O -1.348109127814784 0.175060174012043 0.396725249830617
C6_1 C -1.142355965817929 0.222403229654137 0.353936261483343
H1_1 H -1.356175457102598 0.457836619022281 0.611947388914040
C5_1 C -1.388741811186708 0.323113381709083 0.706723974758581
H2_1 H -1.341675221417141 0.102806837553142 0.518822930499824
C3_1 C -1.380166015680989 0.119596224349373 0.654211865941702
C7_1 C -1.064365123554997 0.302709226696372 0.351967651193044
C11_1 C -1.113386793890843 0.102061478824814 0.325085379803248
C4_1 C -1.399462304769756 0.197169496277178 0.722629538696632
N2_1 N -1.402451711036771 0.405556767723027 0.768171678754262
H3_1 H -1.386852185222557 0.021568535055515 0.665617519557990
H7_1 H -1.089739706359143 0.395673045766944 0.376198309429407
C8_1 C -0.954863312440837 0.262387424879492 0.318600078599774
C10_1 C -1.003857941113138 0.062096220755569 0.293002588888435
H11_1 H -1.175687258157941 0.041045913950625 0.327755354289025
H4_1 H -1.420974812925030 0.164191767301001 0.787718274519837
H5_1 H -1.399067363389047 0.372257836308911 0.820341737008148
H6_1 H -1.365247589277798 0.489139818167926 0.743996787000352
H8_1 H -0.892800318857171 0.324004264424578 0.315819561686652
C9_1 C -0.924864775490335 0.142033541303909 0.289225000891828
H10_1 H -0.980302164339539 -0.031950156813056 0.271447615964609
H9_1 H -0.839678717279367 0.109948517491205 0.264093876752037
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            11                                                  #
# Energy:          -17770.1319183 kJ/mol                               #
# Relative energy: 1.8302423 kJ/mol                                    #
# Density:         1.444481273 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_11
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.401253506568558
_cell_length_b 10.609209482057906
_cell_length_c 9.268501397591537
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 85.093149236399867
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.575260605525701 0.589438765382113 0.825882964160360
H1_0 H -0.586887208084601 0.684025092203039 0.825382935215940
C1_0 C -0.580013294587941 0.530029109523143 0.958288406318606
C5_0 C -0.563289283058239 0.530638012175691 0.696205824903443
C2_0 C -0.571817733809653 0.399472388313074 0.959501736155452
N3_0 N -0.593661060321850 0.611293098493160 1.069650918909342
C4_0 C -0.556188642004913 0.399159107031555 0.696457077472260
N2_0 N -0.558592127683117 0.602195147905314 0.576056962903600
H2_0 H -0.574393818946504 0.350021788861876 1.062184271856140
C3_0 C -0.560452172482623 0.336163184062674 0.827925593546007
S1_0 S -0.610983894287747 0.563530222593719 1.229511439481545
H4_0 H -0.546047712960625 0.351197258845844 0.594027237496428
H5_0 H -0.570694441188660 0.695176038814846 0.578865519088633
H6_0 H -0.558525648156435 0.557851090058497 0.478138038559823
H3_0 H -0.554773365609861 0.234155447264897 0.828289082149988
O1_0 O -0.569204049716768 0.479600465166990 1.291438924904426
O2_0 O -0.624143136634056 0.678450820263220 1.315404887533435
C6_0 C -0.676464640853743 0.477473149364447 1.232314543562662
C7_0 C -0.688616813233720 0.389220442083407 1.342606930667001
C11_0 C -0.716353969601149 0.505616368994756 1.133432984324593
H7_0 H -0.657028617493930 0.368974405546800 1.418944852669701
C8_0 C -0.741776461978123 0.329398897520840 1.354218357518417
C10_0 C -0.769232370950476 0.444216622313662 1.145419171295771
H11_0 H -0.706211686173560 0.575445167751961 1.049293908219314
H8_0 H -0.752168875117817 0.262816811332380 1.441926971662677
C9_0 C -0.782012603717268 0.356485163502271 1.255729917563244
H10_0 H -0.800753402176783 0.466288925248791 1.069289781636995
H9_0 H -0.823413327058886 0.309410052926069 1.266243553568156
H8_1 H -0.695883654554327 0.539488418954523 0.775297624375203
C8_1 C -0.728838186324785 0.561602339296532 0.703092526976937
C7_1 C -0.781275309066962 0.498642550111323 0.719127793770949
C9_1 C -0.718291752125393 0.650990100969843 0.593533911983347
C6_1 C -0.823047780233297 0.527121748668916 0.625256989237085
H7_1 H -0.789651878894286 0.427106669289689 0.802248851136709
C10_1 C -0.760305478545530 0.678008453116303 0.499798050245516
H9_1 H -0.677092233718512 0.698763958153771 0.579741945101014
S1_1 S -0.887642914534195 0.437764079630685 0.634368957744932
C11_1 C -0.813107522658727 0.616686978571453 0.515545484208601
H10_1 H -0.751666508941644 0.745799008188444 0.412465859961793
N3_1 N -0.901585333799482 0.390481060844868 0.796027450627202
O1_1 O -0.932151724806193 0.516962400774482 0.576731406011002
O2_1 O -0.873832470212654 0.322992160948735 0.548723479657065
H11_1 H -0.846035094441726 0.636658688546377 0.442747977521416
C1_1 C -0.915694762164240 0.470751643002207 0.907966549364270
N1_1 N -0.920768923482651 0.409941044515191 1.039536990449727
C2_1 C -0.924948632065783 0.601091293708442 0.908558465942911
H1_1 H -0.908749565281856 0.315514393883670 1.039060806953376
C5_1 C -0.936338483180763 0.465628609010178 1.169508879901220
H2_1 H -0.921621841408844 0.652369172010327 0.807000866182744
C3_1 C -0.940091857224394 0.661400551626505 1.040514967499475
C4_1 C -0.946544188606847 0.596259592025748 1.170602304773586
N2_1 N -0.941346041558973 0.392316982276912 1.287801915934574
H3_1 H -0.947426323564768 0.762942280601681 1.041765016837896
H4_1 H -0.960047150440671 0.642173983781156 1.272489498386689
H5_1 H -0.927573200636231 0.300533490798780 1.285531999759157
H6_1 H -0.946590794268535 0.435025102384883 1.386624808630235
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            12                                                  #
# Energy:          -17770.0777004 kJ/mol                               #
# Relative energy: 1.8844602 kJ/mol                                    #
# Density:         1.412480939 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_12
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.642411718781803
_cell_length_b 9.304116586541307
_cell_length_c 23.705139867204860
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.724860528983029
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.073719419074495 0.948568916183966 0.921173479973238
H1_0 H -0.168114177311434 0.947188121452990 0.908148022716563
C1_0 C -0.013347133129214 1.079260381956867 0.920273246807732
C5_0 C -0.016762285922818 0.820923516120063 0.934797126462975
C2_0 C 0.116532261968324 1.080590180111844 0.932401471533850
N3_0 N -0.092888260929758 1.190221684855478 0.906958994226845
C4_0 C 0.113939594070263 0.821779830093402 0.947140428645422
N2_0 N -0.087906311542128 0.702616667847260 0.935774156100507
H2_0 H 0.166364605288096 1.182206175299519 0.933032588114743
C3_0 C 0.178022940531891 0.951047903625982 0.945355831496737
S1_0 S -0.040601656273030 1.342634696457778 0.889135193043400
H4_0 H 0.160619966245391 0.721550049577923 0.958667673207605
H5_0 H -0.044463619135911 0.605872375068940 0.941644274404742
H6_0 H -0.182103560133567 0.702000701401078 0.924157004957093
H3_0 H 0.279294015979820 0.951278134667001 0.954803539623224
O1_0 O -0.152745295042872 1.429541037468872 0.873164462184049
O2_0 O 0.046032275318435 1.413672728084020 0.930667248477818
C6_0 C 0.041908166922926 1.316106481731816 0.826211459952452
C7_0 C 0.145586976244342 1.402258820639315 0.815475068746692
C11_0 C -0.003278064585444 1.213809789706598 0.787088891660279
H7_0 H 0.180177215667883 1.479900827031163 0.846814141854867
C8_0 C 0.203660892565214 1.386715206510426 0.764282747169019
C10_0 C 0.055551999157942 1.199396250179789 0.736164651832299
H11_0 H -0.083215237390233 1.146437831989291 0.796429415294808
H8_0 H 0.284517088492160 1.453120504545721 0.755290118898272
C9_0 C 0.158333582589596 1.285937339501120 0.724701019921733
H10_0 H 0.021688123769101 1.119988374082832 0.705362881633895
H9_0 H 0.203728961956044 1.274940912001829 0.684834472261039
O1_1 O -0.318222850642339 0.926461810099482 0.873969527994096
S1_1 S -0.426884408450695 0.839254808269917 0.889857334120993
N3_1 N -0.371111396598071 0.685806126423682 0.906494554701780
O2_1 O -0.503255646206946 0.908513392463213 0.932391530631550
C6_1 C -0.524260189471066 0.816238566000917 0.827154958539003
C1_1 C -0.448229778766582 0.574028475956670 0.918270031307163
C7_1 C -0.488646931138143 0.715956250521263 0.786992292754793
C11_1 C -0.630500901931400 0.902732164103231 0.817801110976263
N1_1 N -0.386606955991552 0.443984035551500 0.920399658113848
C2_1 C -0.576876682912510 0.573862295044623 0.927933819761207
H7_1 H -0.406538412910828 0.648184870194372 0.795297262303776
C8_1 C -0.559834936698009 0.703944220898037 0.736379306656249
C10_1 C -0.700974353072219 0.889653863388589 0.766901638102504
H11_1 H -0.657543836985032 0.978516902620099 0.850004706941053
H1_1 H -0.294208952994173 0.443664543317188 0.908224699386708
C5_1 C -0.440892817954818 0.316161308127189 0.933558212945160
H2_1 H -0.627860642811957 0.674783216116632 0.927533480018197
C3_1 C -0.635647250303059 0.443901413279433 0.940116809815170
H8_1 H -0.533401612345579 0.626066717357321 0.704798624950828
C9_1 C -0.665313636970073 0.790968571988325 0.726266388316812
H10_1 H -0.783981825646789 0.956355664992117 0.758953732972398
C4_1 C -0.570089212436107 0.315352257390185 0.943370383867453
N2_1 N -0.367880343557141 0.198817156882446 0.937159212663253
H3_1 H -0.735825285373137 0.443584478426414 0.947898671789167
H9_1 H -0.720434657998577 0.782267590537898 0.686640665855881
H4_1 H -0.613728024187038 0.214760126992509 0.954847133472731
H5_1 H -0.276509398713841 0.198843124324972 0.924852102703287
H6_1 H -0.411020032802054 0.101708753719869 0.940898089661383
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            13                                                  #
# Energy:          -17770.0094945 kJ/mol                               #
# Relative energy: 1.9526661 kJ/mol                                    #
# Density:         1.441451992 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_13
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.925035886209097
_cell_length_b 10.609837576301596
_cell_length_c 9.286553818844457
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 77.871250735241489
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.648780827414147 0.409882776926011 0.850622642037952
H1_0 H -0.672295915460510 0.315405730390942 0.853769207872799
C1_0 C -0.657827118331109 0.469008999187558 0.984446229064096
C5_0 C -0.625736699528301 0.469092618046656 0.717500464989089
C2_0 C -0.642038635723177 0.599647444701852 0.983296487874411
N3_0 N -0.684074737448551 0.387594289978355 1.100042570974886
C4_0 C -0.612041987509891 0.600635770933264 0.715842219016176
N2_0 N -0.616775004800069 0.397993558349801 0.595752595077020
H2_0 H -0.646716134349409 0.648825418319776 1.086693776118673
C3_0 C -0.620251662092806 0.663344346795132 0.848543320983437
S1_0 S -0.721832052910793 0.435933924939050 1.264768258054124
H4_0 H -0.592596924317615 0.648890041032138 0.610473374496675
H5_0 H -0.639996435887044 0.304658402978182 0.602020357465919
H6_0 H -0.617592224962415 0.442666619330889 0.498470113508949
H3_0 H -0.609364933928150 0.765404291553249 0.847367512844821
O1_0 O -0.748387657040306 0.321326510959569 1.355292983862123
O2_0 O -0.640579826055739 0.521474863839662 1.315291608271614
C6_0 C -0.853395448104378 0.520150455713306 1.283282546017029
C7_0 C -0.880100809787774 0.611638538702845 1.393363200296461
C11_0 C -0.931169942809041 0.487692156452342 1.196262318375843
H7_0 H -0.818474175945370 0.635217547482196 1.460410216180397
C8_0 C -0.986839629600725 0.670349738768732 1.416832015948912
C10_0 C -1.037307919941252 0.548111604456143 1.219789123177679
H11_0 H -0.908958724651240 0.415291611915292 1.112275177767389
H8_0 H -1.009569909617875 0.739261350950793 1.504993645668407
C9_0 C -1.065237903592218 0.639151716393999 1.330022374976540
H10_0 H -1.098732039943015 0.522625590628395 1.152944768466639
H9_0 H -1.148481898248131 0.685255033623937 1.349731318376926
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            14                                                  #
# Energy:          -17769.9402225 kJ/mol                               #
# Relative energy: 2.0219381 kJ/mol                                    #
# Density:         1.414831041 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_14
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.624485579416568
_cell_length_b 9.318505337980218
_cell_length_c 47.284657516618097
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.905609130283336 0.555097170866125 0.211898395631296
H1_0 H -0.812191977389466 0.555255852486412 0.205576793418614
C1_0 C -0.967483531548985 0.425343233157810 0.211440690029536
C5_0 C -0.961884156314635 0.683993367891726 0.217147813834298
C2_0 C -1.097043237065634 0.426144342424123 0.216404012035216
N3_0 N -0.889621824375168 0.312816388901416 0.205587908818413
C4_0 C -1.092546852585218 0.685434404006426 0.222006775558763
N2_0 N -0.890069357407676 0.801812665167636 0.217251080805701
H2_0 H -1.147714249688816 0.325241867592140 0.216750289801034
C3_0 C -1.157604412494855 0.556925102482643 0.221485190770868
S1_0 S -0.944395996937784 0.163090354846220 0.195328800133454
H4_0 H -1.138117089667066 0.787177036401425 0.226477631857634
H5_0 H -0.933213433430087 0.899057018457507 0.218823896626393
H6_0 H -0.795756733169929 0.800617001290738 0.212355895495675
H3_0 H -1.258916647954712 0.557858661994782 0.225156743763156
O1_0 O -0.833635791133829 0.076279344991979 0.187390627162536
O2_0 O -1.029668055749348 0.088983665855902 0.215094118688821
C6_0 C -1.031138724087501 0.196382648166136 0.163661197239959
C7_0 C -0.989375257235479 0.303007890173299 0.145101583325612
C11_0 C -1.136079314887652 0.111924704455231 0.157311199988964
H7_0 H -0.908390346390520 0.369016538168254 0.150483293531125
C8_0 C -1.053044198084049 0.323786353916481 0.119680581299514
C10_0 C -1.198831070802495 0.133624513024657 0.131744858389482
H11_0 H -1.168282087279361 0.031143768117908 0.172266862333669
H8_0 H -1.021668717055942 0.406690714600588 0.105091900918686
C9_0 C -1.157124691500906 0.239067829362346 0.112970731231014
H10_0 H -1.280667862596420 0.068621849064406 0.126483767355189
H9_0 H -1.206490748912299 0.255357192354403 0.093094567431917
H9_1 H -0.783534438881250 0.725429670974395 0.157557192991300
C9_1 C -0.833884206884640 0.719962790037490 0.137591927914215
C8_1 C -0.792963690246250 0.625274626339889 0.116640777570155
C10_1 C -0.938810051187827 0.807037746774947 0.133028897138457
C7_1 C -0.858130068792976 0.615575192616746 0.091091287688107
H8_1 H -0.710301261530573 0.558676460882478 0.120229344800950
C11_1 C -1.004628364769130 0.798525459042917 0.107620919422093
H10_1 H -0.968866388654553 0.882019607185810 0.149327339441556
C6_1 C -0.964242763370269 0.701541243527800 0.086961404154452
H7_1 H -0.827516503376906 0.542309735455588 0.074554661346855
H11_1 H -1.086464057002968 0.866042938905344 0.103843503390941
S1_1 S -1.057276789154650 0.679783201519908 0.055888324297631
N3_1 N -1.111391610878552 0.833384071507692 0.047890265224960
O1_1 O -1.167544920787517 0.593458845442848 0.064331447733293
O2_1 O -0.978222142057807 0.610239345068751 0.034268537392112
C1_1 C -1.033451056733044 0.943819511868878 0.040840415176550
N1_1 N -1.093943811224028 1.074390285396003 0.040413519994118
C2_1 C -0.904994426921161 0.942237388969941 0.034344272125470
H1_1 H -1.186694999998538 1.075880345813484 0.047306082008534
C5_1 C -1.038777929265401 1.201400671258312 0.033118298110769
H2_1 H -0.854984170576591 0.840820928848899 0.034046290973509
C3_1 C -0.845233041954126 1.071299722375222 0.027444496645008
C4_1 C -0.909643117414366 1.200373671278781 0.026555542883497
N2_1 N -1.110441700304369 1.319559635527997 0.032473573116956
H3_1 H -0.745124878972922 1.070706626354984 0.022340553328120
H4_1 H -0.864856778969839 1.300190410111264 0.020348476676865
H5_1 H -1.202728692917345 1.320333776875034 0.038994207116210
H6_1 H -1.067033464165058 1.416141406563814 0.029846518712367
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            15                                                  #
# Energy:          -17769.6061870 kJ/mol                               #
# Relative energy: 2.3559736 kJ/mol                                    #
# Density:         1.413969364 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.003465701393941
_cell_length_b 8.551525773223323
_cell_length_c 30.419854036143068
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.852058177443169
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.474980768777884 0.071620356118952 0.931407428636555
H1_0 H -0.482209299347149 -0.009570860244561 0.906203243941069
C1_0 C -0.601250915918383 0.154229968074022 0.941804709427632
C5_0 C -0.343889671429402 0.080666802485135 0.953591288142464
C2_0 C -0.594684750950377 0.253233797459293 0.978428144962264
N3_0 N -0.714986635526933 0.127782595934618 0.913275621287639
C4_0 C -0.336320022946197 0.180537551612909 0.990188061303761
N2_0 N -0.230075399976347 -0.008543628656814 0.939772126213441
H2_0 H -0.691973792213966 0.319215436162691 0.988310266167638
C3_0 C -0.462211297741190 0.263979146918574 1.002027785735137
S1_0 S -0.879016359197254 0.185639632065963 0.923384338535128
H4_0 H -0.233455420270300 0.187775399173785 1.008594394536660
H5_0 H -0.128818009063714 0.014415268547715 0.953261956300486
H6_0 H -0.231194700236440 -0.059661364251546 0.909343207709313
H3_0 H -0.457759164721134 0.339851929550151 1.030784248792616
O1_0 O -0.968810014906585 0.136336675389326 0.885293485787329
O2_0 O -0.937968134044735 0.134213343553549 0.966137112343901
C6_0 C -0.885688561997262 0.393928359185039 0.922778988532708
C7_0 C -1.003156044788764 0.468340884062484 0.944391050562937
C11_0 C -0.777945603890100 0.478830149339076 0.899892365292140
H7_0 H -1.085241935785593 0.399521735344881 0.962197047392550
C8_0 C -1.012148345820491 0.631043654289427 0.943132216930874
C10_0 C -0.787246803603553 0.641568651880759 0.899155014602272
H11_0 H -0.687494314918816 0.418358296820618 0.883248315336163
H8_0 H -1.101547014002878 0.691562550842079 0.960245049881297
C9_0 C -0.903943935597935 0.717053372537075 0.920786952168891
H10_0 H -0.701572824221272 0.709246002394587 0.882499508276685
H9_0 H -0.909073445350775 0.844184913819898 0.920834086092944
O2_1 O -0.468350741919510 -0.177579242285152 0.874519544891109
S1_1 S -0.382187674237558 -0.216228820887269 0.834660482093903
N3_1 N -0.218574330058268 -0.155066050412190 0.843643874168881
O1_1 O -0.447588339297798 -0.157752998981352 0.793485359534869
C6_1 C -0.382702267620853 -0.424426997758024 0.831752078919889
C1_1 C -0.108401036507311 -0.171901813579081 0.813240764854493
C7_1 C -0.495353266396967 -0.498864367016506 0.808166707772610
C11_1 C -0.276506805839307 -0.509531376387861 0.855078949701935
N1_1 N 0.020533624789877 -0.096647469205045 0.825044743959618
C2_1 C -0.106903786727127 -0.254556261981467 0.773479965514581
H7_1 H -0.575373806071044 -0.430613537089087 0.789504641949848
C8_1 C -0.502694311567873 -0.661808759589595 0.808762488944894
C10_1 C -0.283516383957870 -0.672366626439623 0.854846936499425
H11_1 H -0.189036857518064 -0.448928043023328 0.872875299915124
H1_1 H 0.016833690260030 -0.025559122510099 0.852643324319974
C5_1 C 0.150532274900374 -0.101369613589619 0.802030470124754
H2_1 H -0.206237242582894 -0.313537868712088 0.762108855850141
C3_1 C 0.024427766186941 -0.260119564505222 0.749036032171277
H8_1 H -0.589516939711296 -0.720816306129956 0.790343067939081
C9_1 C -0.396957420036676 -0.748027135214132 0.831923410689736
H10_1 H -0.199029760566326 -0.739920456399956 0.871964707381947
C4_1 C 0.153911277628951 -0.187328988800652 0.762781540700939
N2_1 N 0.267087760764234 -0.018905660529425 0.817505456696402
H3_1 H 0.025327620033373 -0.323286814292160 0.717965372561076
H9_1 H -0.400757746836708 -0.875195316269232 0.831270288197343
H4_1 H 0.255707179097997 -0.191683168548676 0.743622217712555
H5_1 H 0.369390259312666 -0.050476322723791 0.805753782310101
H6_1 H 0.265266546758261 0.026802435522686 0.848653403095914
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            16                                                  #
# Energy:          -17769.4710873 kJ/mol                               #
# Relative energy: 2.4910733 kJ/mol                                    #
# Density:         1.444625304 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_16
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.618623372500124
_cell_length_b 9.257901857613394
_cell_length_c 46.638329842093007
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.910026397845157 0.443465067698974 0.960315479075348
H1_0 H -0.815686801953851 0.441415512887865 0.954302085047070
C1_0 C -0.970921803432004 0.573975872018044 0.957729641419697
C5_0 C -0.965455042586639 0.316779674013487 0.968209175971780
C2_0 C -1.101101254441404 0.575320396238439 0.962428521737745
N3_0 N -0.890819754910388 0.682873393073480 0.950566907022584
C4_0 C -1.095915088868665 0.317804211229768 0.973385225239105
N2_0 N -0.892004773400524 0.199624727722293 0.970755012575851
H2_0 H -1.152462941561203 0.676172540517061 0.960723358822518
C3_0 C -1.161147226237591 0.446530593830976 0.970113414636460
S1_0 S -0.937798800554887 0.842039609700740 0.943827334780934
H4_0 H -1.141622140222355 0.218779135896651 0.980228781120303
H5_0 H -0.800492075880333 0.198980347930623 0.963754544573716
H6_0 H -0.934537461322706 0.101792243624569 0.973454907092829
H3_0 H -1.262566677302688 0.446806035804720 0.973831312723246
O1_0 O -1.016359116620124 0.908878179399475 0.966242797740848
O2_0 O -0.822978610160194 0.924525416702348 0.936924098505528
C6_0 C -1.027714213467500 0.838807576501401 0.911615848487335
C7_0 C -1.000156851632454 0.736488561003683 0.890535744568758
C11_0 C -1.116796679077653 0.947238061846211 0.906907528595535
H7_0 H -0.928994200417295 0.654448363143106 0.894509585634319
C8_0 C -1.063521571360307 0.742756046965416 0.864391777658879
C10_0 C -1.178583543978262 0.953077718589900 0.880581946614539
H11_0 H -1.136049901464965 1.026680270874917 0.923517552442668
H8_0 H -1.042097845975439 0.663930822817313 0.847763462535604
C9_0 C -1.152433515676045 0.850926657086825 0.859377020273498
H10_0 H -1.246073638288184 1.039167213735160 0.876483041225034
H9_0 H -1.200519441570787 0.856978323874782 0.838833838765842
H10_1 H -0.960757786712948 0.387064514033752 0.900919954019727
C10_1 C -0.939979293948676 0.304757209777574 0.884926925969162
C11_1 C -1.001598920543543 0.308139364060214 0.858538324695972
C9_1 C -0.853563056362136 0.195276892866943 0.890968362701611
C6_1 C -0.974931865534985 0.201496885409408 0.838281300170545
H11_1 H -1.070501754395719 0.391565638905956 0.853745102685586
C8_1 C -0.828121921698514 0.088864273650412 0.870560766794336
H9_1 H -0.806313603601459 0.191560171756826 0.911629544968042
S1_1 S -1.061481518327798 0.194271617102523 0.805599311282731
C7_1 C -0.888202193694336 0.091749691002402 0.844026035494620
H8_1 H -0.762598202762890 0.001900214927780 0.875487835956055
N3_1 N -1.108446888147172 0.351887187574513 0.797669577472249
O1_1 O -1.176810519690017 0.111794162826177 0.812041449846788
O2_1 O -0.979199762010325 0.124483385013080 0.784226108140350
H7_1 H -0.869421655667963 0.009045021491518 0.828029215217712
C1_1 C -1.028153091884727 0.462107117124576 0.791356695114115
N1_1 N -1.089828325346452 0.592007363268459 0.788418222119061
C2_1 C -0.897342655872394 0.462544199285017 0.788031554286551
H1_1 H -1.184653984299847 0.593291399505729 0.793935804839261
C5_1 C -1.033498239392741 0.720196039439614 0.782006685780600
H2_1 H -0.845687584086044 0.362034188487723 0.789961457191665
C3_1 C -0.836595717930961 0.592689234426518 0.781604155518027
C4_1 C -0.902053477800436 0.721081008915411 0.778343363432326
N2_1 N -1.106948995359207 0.837332456540853 0.779564377088059
H3_1 H -0.734523436279148 0.593498191804861 0.778997103508618
H4_1 H -0.855703401447203 0.821552268655229 0.772633976466591
H5_1 H -1.199861536653748 0.836048131330328 0.785545255746896
H6_1 H -1.064516732238948 0.935996020018970 0.778273501084723
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            17                                                  #
# Energy:          -17769.4449624 kJ/mol                               #
# Relative energy: 2.5171982 kJ/mol                                    #
# Density:         1.418800463 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_17
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.647948223002357
_cell_length_b 9.333129975721528
_cell_length_c 23.874865363521675
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 79.663151049020087
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.163488327574179 0.563946141757607 0.920457134845545
H1_0 H -0.254823084911444 0.563100324069140 0.911002802119780
C1_0 C -0.101799746735314 0.694082475580148 0.917406257951569
C5_0 C -0.107931518340741 0.435377085063347 0.928118057707154
C2_0 C 0.026173866628208 0.694430891842194 0.923989168746486
N3_0 N -0.177118851541786 0.805375250938129 0.907031121894249
C4_0 C 0.022500833134814 0.434463477156100 0.931452225433429
N2_0 N -0.180891140853781 0.317349465511593 0.932820813047131
H2_0 H 0.076428003088076 0.795472903906612 0.924109169855313
C3_0 C 0.086519938524101 0.563851419308517 0.930080086941547
S1_0 S -0.116487070003723 0.956910748742101 0.887441875343869
H4_0 H 0.068118704713912 0.332697733263217 0.936943069122672
H5_0 H -0.136808079135261 0.220240103538184 0.932824608474363
H6_0 H -0.272885285148017 0.317963217211347 0.925154668765523
H3_0 H 0.186531841008404 0.563670734043833 0.934693682895001
O1_0 O -0.221187313373870 1.041461414286552 0.870925566555893
O2_0 O -0.050906488724474 1.030725070235234 0.928581372313480
C6_0 C -0.000643371323270 0.928621646573719 0.824468827663970
C7_0 C 0.113082940260951 1.006809516046852 0.816009534279565
C11_0 C -0.027547252323059 0.831230161901623 0.783739416269823
H7_0 H 0.133041191442328 1.079869657328214 0.848834466727571
C8_0 C 0.200115743671904 0.988566516609727 0.765375159786601
C10_0 C 0.060208750389814 0.813947434374598 0.733431367450927
H11_0 H -0.115497028233425 0.769253936547582 0.791408805118628
H8_0 H 0.289020766388519 1.048936138605266 0.758131366503806
C9_0 C 0.173456054113943 0.892740019563807 0.724163705285920
H10_0 H 0.040740841763295 0.738109551995681 0.701459608086996
H9_0 H 0.241446693279234 0.879474855464791 0.684733766369051
O1_1 O -0.385684785907483 0.541315942559865 0.876095326861820
S1_1 S -0.501929560996991 0.454060369015833 0.892773449166584
N3_1 N -0.454710996542276 0.303448259889314 0.911853864364725
O2_1 O -0.601860861315968 0.526175411106667 0.933872847327954
C6_1 C -0.564399377841015 0.424264744224365 0.829131159777661
C1_1 C -0.538213508459977 0.192907438796413 0.925664003003571
C7_1 C -0.512396473107586 0.315142782442165 0.791999607526006
C11_1 C -0.657684745676507 0.516463499608234 0.815344214199929
N1_1 N -0.478529240119129 0.061770172269674 0.923997571214190
C2_1 C -0.671273520407996 0.195413187583679 0.940578545212339
H7_1 H -0.440305909986347 0.243644189780703 0.803397164360421
C8_1 C -0.553656474267713 0.299829925831888 0.740162244583804
C10_1 C -0.698253280316224 0.499959142167876 0.763314213245524
H11_1 H -0.697622793047611 0.600247630324408 0.844886901818305
H1_1 H -0.380903758877690 0.060078206381563 0.908967868102415
C5_1 C -0.539930211965049 -0.065413368254741 0.937572705180509
H2_1 H -0.720185828845721 0.297724931693248 0.943889222444936
C3_1 C -0.736963384748788 0.066721282699572 0.953900174745673
H8_1 H -0.514046347154626 0.215317396906112 0.710871132906768
C9_1 C -0.645679623683777 0.392290059424266 0.725709643516035
H10_1 H -0.770881731335194 0.571062260578347 0.752058924900106
C4_1 C -0.673829034264587 -0.063327545670715 0.952984695149436
N2_1 N -0.469459016065128 -0.184559281225045 0.935773729535277
H3_1 H -0.840534538022956 0.068035345909475 0.966282240041087
H9_1 H -0.676880836045690 0.380631940134573 0.685039279207356
H4_1 H -0.723952579511369 -0.163249441960911 0.964812380067411
H5_1 H -0.371756603431446 -0.184525089449986 0.924265181612734
H6_1 H -0.514596670966421 -0.281179619359531 0.941086191246824
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            18                                                  #
# Energy:          -17769.3582114 kJ/mol                               #
# Relative energy: 2.6039492 kJ/mol                                    #
# Density:         1.430309231 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_18
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 47.200987021880273
_cell_length_b 10.641721558821567
_cell_length_c 9.282898844740368
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 83.275998127246410
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.287829147490842 0.655453815874713 -0.714716225379075
H1_0 H 0.294452457188824 0.562496580714296 -0.720121931242337
C1_0 C 0.288520340127702 0.715870737494854 -0.584028854618082
C5_0 C 0.282140874408218 0.712957477434763 -0.839483891874854
C2_0 C 0.283069868757827 0.844987298241520 -0.579383854033941
N3_0 N 0.295144649606863 0.637635938696645 -0.476653278022878
C4_0 C 0.277561560653334 0.843507473522918 -0.836425120025755
N2_0 N 0.281010738458865 0.641770227559284 -0.957971486324409
H2_0 H 0.282696592823822 0.894326520231888 -0.477036298412737
C3_0 C 0.277962749119457 0.906956910733150 -0.706535344834724
S1_0 S 0.305376223040603 0.692777935590844 -0.332399312870913
H4_0 H 0.273039308149222 0.890033330983009 -0.935267932762016
H5_0 H 0.286790296809642 0.548503094300284 -0.961044184190232
H6_0 H 0.280782439077681 0.686429242982113 -1.055090921471236
H3_0 H 0.274131503444069 1.008009028061951 -0.703433008092133
O1_0 O 0.285243258187378 0.777540075010583 -0.246724237571665
O2_0 O 0.313552451757852 0.582554473340803 -0.249974198399045
C6_0 C 0.337111175764814 0.781134483871635 -0.383520534071033
C7_0 C 0.356797403181666 0.737490691214844 -0.496625970666741
C11_0 C 0.342503120570375 0.888897004935753 -0.305095796469104
H7_0 H 0.352103827879553 0.654585951498348 -0.558187044652770
C8_0 C 0.382450228484067 0.801748137274958 -0.529381184851129
C10_0 C 0.368305796750799 0.952230922780778 -0.338862808637830
H11_0 H 0.326670906727797 0.922386815302206 -0.219086748393959
H8_0 H 0.397944451782240 0.769038827066697 -0.617344068737118
C9_0 C 0.388278828029954 0.908257742607989 -0.450281877813967
H10_0 H 0.372830503255939 1.036027239519879 -0.278300058713053
H9_0 H 0.408420206793884 0.957515937136061 -0.475537671330360
H9_1 H 0.340705105032470 0.546591580992613 -0.934321515624325
C9_1 C 0.360959389295451 0.595082725414165 -0.933971505069749
C8_1 C 0.367271356719660 0.698600050565704 -1.024235775504302
C10_1 C 0.380609599555691 0.552874113042397 -0.843554680427179
C7_1 C 0.393158502915631 0.761370519023479 -1.024095439460799
H8_1 H 0.351996132328384 0.730020959866294 -1.095593266260321
C11_1 C 0.406618198357749 0.614873712266036 -0.842410007342274
H10_1 H 0.375676932906268 0.471444442738920 -0.774165588740332
C6_1 C 0.412573751779650 0.719324544690334 -0.932100577924119
H7_1 H 0.398234942905997 0.841839044055853 -1.094714804341544
H11_1 H 0.422182161528409 0.582698224725607 -0.773024753719255
S1_1 S 0.444783055838360 0.805245002384537 -0.923017801402659
N3_1 N 0.454594036367625 0.859282887053882 -1.080602350145813
O1_1 O 0.465019620595029 0.719924153058715 -0.863248734701783
O2_1 O 0.437332875482329 0.916266449373503 -0.831072552470640
C1_1 C 0.459894950909568 0.782275175652158 -1.197859081655304
N1_1 N 0.462546501521964 0.846550608534708 -1.327643138809376
C2_1 C 0.462540434980507 0.651575314497778 -1.203805094405678
H1_1 H 0.457024361547833 0.940821606423946 -1.323245111403047
C5_1 C 0.468336250811577 0.791925751968846 -1.460894763103310
H2_1 H 0.461008554804636 0.598228999029134 -1.103723516746214
C3_1 C 0.468129355048988 0.592942269034238 -1.338862051530512
C4_1 C 0.471300063538240 0.660531342216227 -1.467086743527260
N2_1 N 0.471018155487921 0.866247748959933 -1.578374591011201
H3_1 H 0.470348421204000 0.490984244398097 -1.343512709747294
H4_1 H 0.476331783641198 0.616229113377001 -1.572243069709177
H5_1 H 0.471640561543070 0.823445244541057 -1.676805971747888
H6_1 H 0.465172669289081 0.959475955201746 -1.573177170263143
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            19                                                  #
# Energy:          -17769.2779271 kJ/mol                               #
# Relative energy: 2.6842335 kJ/mol                                    #
# Density:         1.443763785 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_19
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.297119121941536
_cell_length_b 10.662765360236161
_cell_length_c 11.978454544614303
_cell_angle_alpha 99.594522625143114
_cell_angle_beta 78.519948517206558
_cell_angle_gamma 90.213252163677538
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.024602322153527 0.340590251456764 0.653973837665514
H1_0 H 0.019125505368441 0.247314792836408 0.668914537724584
C1_0 C 0.150758901706374 0.403242808828779 0.669327340844030
C5_0 C -0.099471507507878 0.396050525727013 0.637352901067737
C2_0 C 0.152709248062076 0.533514311553659 0.664063035218964
N3_0 N 0.254256614577279 0.325670075841669 0.690619731313176
C4_0 C -0.099990932827329 0.527538804105983 0.636310761783066
N2_0 N -0.213000582876238 0.321336439389765 0.621470314313587
H2_0 H 0.251328016828670 0.585896888721694 0.672408193617481
C3_0 C 0.026264070302348 0.593406047669589 0.648803631523554
S1_0 S 0.401795227216954 0.378255488709003 0.726055446781113
H4_0 H -0.197899695084496 0.573175599069027 0.623000941167113
H5_0 H -0.216431069280391 0.230500011539675 0.639441938002546
H6_0 H -0.311864152808953 0.364789628897044 0.624250436962868
H3_0 H 0.027114268668687 0.694839252162343 0.645025563137256
O1_0 O 0.473979292164467 0.268630827792417 0.755131298810064
O2_0 O 0.496435282720895 0.442672141081253 0.640213840384326
C6_0 C 0.356889097717575 0.491502512109188 0.856092371948363
C7_0 C 0.452749366161059 0.590141205751209 0.875898478568401
C11_0 C 0.232165980638558 0.476225101379408 0.938837587541675
H7_0 H 0.549334945576405 0.600321437303434 0.810292474252371
C8_0 C 0.423142244879149 0.673945177375270 0.980712920505506
C10_0 C 0.202884171878496 0.561607957701284 1.042789905624632
H11_0 H 0.159587640747567 0.398164371914360 0.922235595674295
H8_0 H 0.499204113615630 0.749148333503683 0.998008580602321
C9_0 C 0.298210521760166 0.660305278412722 1.063883127438485
H10_0 H 0.105913821102098 0.549895467813861 1.107706473061375
H9_0 H 0.276297231454484 0.726246983886427 1.145389693602363
O1_1 O -0.019835033707239 0.122532952760154 0.740436989257538
S1_1 S -0.097623733256513 0.003880833927977 0.714599429970094
N3_1 N -0.247337483778743 0.046001394634411 0.685386536037826
O2_1 O -0.008500971360622 -0.094669280528296 0.627487936401569
C6_1 C -0.137912636073729 -0.057014963328931 0.846953480142092
C1_1 C -0.348601937394786 -0.039443132566246 0.656587245478027
C7_1 C -0.031316454945709 -0.133216314760332 0.872964858947820
C11_1 C -0.267514170156263 -0.019021234479887 0.926883657954454
N1_1 N -0.479639809129208 0.018477632818694 0.654250007422446
C2_1 C -0.338362390622560 -0.172346426335352 0.630333712765554
H7_1 H 0.070192911499521 -0.160095554043904 0.810454411399853
C8_1 C -0.055444410860646 -0.171774649528365 0.980486200713968
C10_1 C -0.290775698945789 -0.058839045040043 1.034034008895960
H11_1 H -0.347745425133107 0.042163545249175 0.905554335241607
H1_1 H -0.489332707548474 0.116460483106318 0.681595311121870
C5_1 C -0.598108759635286 -0.043685452184421 0.623663024680091
H2_1 H -0.235337528806459 -0.220366996727127 0.628907237648168
C3_1 C -0.458892211746778 -0.238963986924509 0.600924098229895
H8_1 H 0.028326876976034 -0.229070404252743 1.002263779647316
C9_1 C -0.185058952130211 -0.134966085998797 1.060902325180571
H10_1 H -0.390971219973570 -0.028902945360949 1.097404519612302
C4_1 C -0.588216113847347 -0.177233530199201 0.596408477635555
N2_1 N -0.715905446051065 0.026513576884204 0.620211488031624
H3_1 H -0.451431255708687 -0.342415777074148 0.579040633437073
H9_1 H -0.202405424101497 -0.164577718827715 1.145005045751472
H4_1 H -0.680467971322821 -0.228542375917961 0.570180491662621
H5_1 H -0.721867482030506 0.123458510055178 0.644419238245297
H6_1 H -0.810664736678000 -0.017973782697665 0.609205793396264
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            20                                                  #
# Energy:          -17769.2595342 kJ/mol                               #
# Relative energy: 2.7026263 kJ/mol                                    #
# Density:         1.420014601 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_20
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 10.618448066178319
_cell_length_b 11.755454647946225
_cell_length_c 9.341695738717263
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.905868917529572 0.845136349474599 0.172142682319581
H1_0 H 0.812518041065530 0.819242283156882 0.171649272490811
C1_0 C 0.967487562964319 0.843445775785056 0.301806839908943
C5_0 C 0.962210002250647 0.867173822460506 0.043807013882590
C2_0 C 1.096943820882032 0.864511644148099 0.301424056793334
N3_0 N 0.889566626714280 0.819119069308049 0.413782208968108
C4_0 C 1.092740015609940 0.887767851170002 0.042832531033916
N2_0 N 0.890567236196404 0.867534457492166 -0.073963290202327
H2_0 H 1.147430227849975 0.866138741479947 0.402213394187499
C3_0 C 1.157556868398052 0.885892252885005 0.171223761700435
S1_0 S 0.944192535540099 0.779758251225613 0.564123491281267
H4_0 H 1.138400689975033 0.906592057558773 -0.058384925928645
H5_0 H 0.796310865869204 0.847514193619706 -0.073082881151222
H6_0 H 0.933714853814366 0.874546095051629 -0.170924927408459
H3_0 H 1.258746100013822 0.901696165843169 0.170610023182181
O1_0 O 1.028100032329979 0.860869976512600 0.637340858268999
O2_0 O 0.833360341836056 0.747184215692973 0.650312697876048
C6_0 C 1.032694367671145 0.652911637289174 0.534080079096863
C7_0 C 0.990808801551981 0.575185044039347 0.431345912631136
C11_0 C 1.138357135957512 0.630295013282296 0.618574122604909
H7_0 H 0.909361998658474 0.594691733630579 0.365086638597050
C8_0 C 1.054784533904461 0.472565743567278 0.415120585300945
C10_0 C 1.201485890887634 0.527115713526624 0.601368783581853
H11_0 H 1.170517206736246 0.692797492980776 0.696274703261176
H8_0 H 1.023403535481478 0.411312388157115 0.335452322358347
C9_0 C 1.159297944997352 0.448323484931662 0.500353180180931
H10_0 H 1.283752831767861 0.508166525622239 0.666682847439717
H9_0 H 1.208441450523688 0.367831204434940 0.488052081044016
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            21                                                  #
# Energy:          -17769.2344871 kJ/mol                               #
# Relative energy: 2.7276734 kJ/mol                                    #
# Density:         1.439969803 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_21
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.625679806314709
_cell_length_b 9.287079677382305
_cell_length_c 46.611139049730106
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.909640459407879 0.571830472254113 0.788160409528007
H1_0 H -0.814943482363714 0.570336010579166 0.793708168040812
C1_0 C -0.970917202925783 0.701677121752862 0.790928040886322
C5_0 C -0.966435575387897 0.443938840440306 0.782026096630438
C2_0 C -1.101739366155476 0.701452568647288 0.787747632091811
N3_0 N -0.890508153209477 0.811841143238805 0.796943227664895
C4_0 C -1.097857657548938 0.443336368942321 0.778511807940404
N2_0 N -0.893510484826606 0.326673700831327 0.779698449644269
H2_0 H -1.153020868176516 0.801956381502564 0.789502089553391
C3_0 C -1.162918593852074 0.571655090726565 0.781618386729296
S1_0 S -0.938035102873707 0.967870496361599 0.805604472357134
H4_0 H -1.144521815153797 0.343030961811867 0.773058403991993
H5_0 H -0.936216125738282 0.228445252022650 0.778635266206817
H6_0 H -0.800223438391608 0.327766150074480 0.785355283670940
H3_0 H -1.264973621635600 0.571052774877971 0.779109268991859
O1_0 O -0.823102383279880 1.050618503408625 0.812101066288686
O2_0 O -1.021824224414253 1.038955366050380 0.784743936514865
C6_0 C -1.022834349217038 0.955310034570297 0.838485276735352
C7_0 C -0.991560256399001 0.848747540060388 0.858357567423592
C11_0 C -1.113020216586256 1.060122409507475 0.844761447775273
H7_0 H -0.919886640783227 0.769418898471535 0.853142688591668
C8_0 C -1.052179059994976 0.846889496669006 0.884882977928305
C10_0 C -1.172006348525520 1.057947509867509 0.871437618054560
H11_0 H -1.135301242850533 1.142947768453910 0.829071450102733
H8_0 H -1.027705354013362 0.764613073091536 0.900572411309484
C9_0 C -1.142169973646514 0.951334457339179 0.891438877783713
H10_0 H -1.240059373327619 1.141352310484141 0.876793237110185
H9_0 H -1.188419341636835 0.951074625475908 0.912240573663427
H8_1 H -0.975545038171290 0.504770807093942 0.849923441002794
C8_1 C -0.950499129915500 0.422134883051189 0.865491018252328
C7_1 C -1.011114133008602 0.418842676041794 0.892016404078540
C9_1 C -0.859890822836056 0.318627114569565 0.858773445837629
C6_1 C -0.979327846645758 0.311720429942860 0.911719218449182
H7_1 H -1.083155013571180 0.497518764526876 0.897353712651503
C10_1 C -0.829334280827052 0.211611946810298 0.878631172690878
H9_1 H -0.813620315968630 0.320000192697723 0.837975349691040
S1_1 S -1.063943295757192 0.296511381702247 0.944604093609015
C11_1 C -0.888353367244115 0.207989132442679 0.905297784929993
H10_1 H -0.760710461918388 0.128998720858458 0.873165193522306
N3_1 N -1.112031040129744 0.451479214347870 0.953793410802983
O1_1 O -1.178553521113282 0.213365034545019 0.938012211654841
O2_1 O -0.978971529905929 0.224589420907907 0.965102606433133
H11_1 H -0.865398608724639 0.124943994889191 0.920890876417365
C1_1 C -1.030765190543881 0.559930582979652 0.960384844785140
N1_1 N -1.089871751127047 0.691258964271013 0.962667229250734
C2_1 C -0.900298999170118 0.556914185722491 0.964337974900891
H1_1 H -1.184272283666481 0.694377917837972 0.956854831891375
C5_1 C -1.030836484182671 0.818172762494756 0.968456776464286
H2_1 H -0.851121546902442 0.454828921156941 0.963160158293939
C3_1 C -0.836777051987187 0.685831427732424 0.969782371512985
C4_1 C -0.899480419931643 0.816271849183533 0.971844499896210
N2_1 N -1.102013152876035 0.937330318313110 0.970794080723928
H3_1 H -0.734858603009638 0.684178737286223 0.972504668330249
H4_1 H -0.851346575222639 0.916407382110164 0.976712739199850
H5_1 H -1.057599570011894 1.034936347624209 0.970676182051529
H6_1 H -1.195147743424968 0.937241464887460 0.964960698636832
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            22                                                  #
# Energy:          -17769.2136927 kJ/mol                               #
# Relative energy: 2.7484679 kJ/mol                                    #
# Density:         1.421892401 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_22
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 47.804877424162605
_cell_length_b 10.664204473739085
_cell_length_c 9.253282731873441
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 99.086346795645966
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.290416603240189 0.655206089980217 0.540453715680528
H1_0 H -0.297341267146193 0.562843168228975 0.535856770088101
C1_0 C -0.291196514779186 0.716239169088783 0.408874376754606
C5_0 C -0.282735590474935 0.709360493496196 0.674452065679763
C2_0 C -0.284786726439129 0.844334026533290 0.413099693787801
N3_0 N -0.298419104547859 0.638901687669449 0.291847316242281
C4_0 C -0.276276322150560 0.838126643498477 0.679420009306551
N2_0 N -0.281555927466815 0.636894857131968 0.793454332812263
H2_0 H -0.284756023835414 0.894832669838283 0.311423277482023
C3_0 C -0.277576101424042 0.903120593701749 0.548987139649270
S1_0 S -0.306310677222318 0.692843846853142 0.130612216973836
H4_0 H -0.269825577499489 0.882172777158829 0.785154245577897
H5_0 H -0.279105665064332 0.680057792778976 0.892922273728705
H6_0 H -0.288538234236928 0.545588946360047 0.788175062932779
H3_0 H -0.272519265869812 1.002921406507907 0.552961049474422
O1_0 O -0.284535491126712 0.771431203592533 0.079009984541921
O2_0 O -0.314712796465914 0.582871028980507 0.036906308818602
C6_0 C -0.337391396418959 0.785932081301067 0.126109276696343
C7_0 C -0.358555658596341 0.744173403153806 0.202962701826685
C11_0 C -0.341035053226017 0.893481399668236 0.039024161958836
H7_0 H -0.355146235472635 0.661226579483018 0.271956646180574
C8_0 C -0.383973839892567 0.810098987512624 0.189551769704407
C10_0 C -0.366603734847211 0.958728452016859 0.026659303722508
H11_0 H -0.324132914328455 0.924960087610686 -0.018357640147673
H8_0 H -0.400656555650878 0.779008219411787 0.248744611742504
C9_0 C -0.388063068776084 0.916468954834342 0.100839686784956
H10_0 H -0.369812535734246 1.042440550097267 -0.041290094789200
H9_0 H -0.408056630582119 0.966788077586842 0.088868576855751
H9_1 H -0.342335127282707 0.548213210349136 0.679448506096289
C9_1 C -0.362230505518343 0.597255875128458 0.645757930500218
C8_1 C -0.369245220740433 0.700365811000961 0.725631979049717
C10_1 C -0.380760866435958 0.555936544818334 0.523085290436271
C7_1 C -0.394780332071518 0.763132663636137 0.683388131520444
H8_1 H -0.354833494536817 0.731567122080202 0.821754788036940
C11_1 C -0.406424572101484 0.617822082041858 0.479783938984017
H10_1 H -0.375250956488390 0.474974943670745 0.461694858338898
C6_1 C -0.413151576865170 0.721464532176252 0.560135802265246
H7_1 H -0.400413928425969 0.843123089777157 0.745850285389606
H11_1 H -0.421191080768564 0.585776319638414 0.385393327255562
S1_1 S -0.445339128688791 0.804882784612092 0.501746814869257
N3_1 N -0.455687362068317 0.858981888696083 0.644385354232443
O1_1 O -0.464881573040368 0.717678100336602 0.413109869041760
O2_1 O -0.438258137590070 0.915731162936123 0.419123614357003
C1_1 C -0.460705431387952 0.782396523679445 0.755266971227886
N1_1 N -0.463491874537915 0.847020889256537 0.881186868750913
C2_1 C -0.462923339990568 0.651862719812994 0.758725582345365
H1_1 H -0.458227176674248 0.941264484821521 0.883774385487900
C5_1 C -0.469041838487075 0.792803010752672 1.007244534056922
H2_1 H -0.461258460488530 0.598252426319011 0.660925281389803
C3_1 C -0.468194244872344 0.593622945392513 0.887021521776333
C4_1 C -0.471538200058612 0.661542918272384 1.010586325306368
N2_1 N -0.471955083903997 0.867479500034078 1.120571149071620
H3_1 H -0.470014988049802 0.491752998044643 0.889517031737533
H4_1 H -0.476310054753597 0.617573642983755 1.109597357756753
H5_1 H -0.466153094600391 0.960546540390316 1.122967183643103
H6_1 H -0.472203955304840 0.825008979395048 1.218909212833956
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            23                                                  #
# Energy:          -17769.1959207 kJ/mol                               #
# Relative energy: 2.7662399 kJ/mol                                    #
# Density:         1.419066073 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_23
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.330712407332467
_cell_length_b 23.491246939067111
_cell_length_c 10.647226050367676
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.407127347768522
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.061351158138203 0.576728477783209 0.007482648344639
H1_0 H -0.059928556747393 0.591249672336906 -0.084480548725152
C1_0 C -0.192065137410832 0.576062356792238 0.066592287124001
C5_0 C 0.065923442181478 0.562702958065924 0.063567470173680
C2_0 C -0.193887735370830 0.561609981223530 0.193936904062178
N3_0 N -0.302803853191503 0.590215047395511 -0.011547981318320
C4_0 C 0.064415522519115 0.547692914936823 0.191478449016798
N2_0 N 0.184645467438106 0.563695471177079 -0.006253220236337
H2_0 H -0.295857721970219 0.559112144245945 0.241732784516498
C3_0 C -0.065136411139484 0.547709221985912 0.254353240547816
S1_0 S -0.453613564974937 0.609127146730640 0.042680014850699
H4_0 H 0.164313098739373 0.535402376811582 0.236948393802961
H5_0 H 0.281604619327611 0.558694816313867 0.037044556190417
H6_0 H 0.184170337589419 0.574796933930302 -0.099563086331586
H3_0 H -0.066031298687330 0.535669523181997 0.353152770493378
O1_0 O -0.541206935219361 0.625464546734495 -0.067474129066294
O2_0 O -0.524877264524663 0.567922777808036 0.125982337164771
C6_0 C -0.424275533599605 0.672776887940838 0.131137587898052
C7_0 C -0.512203856250669 0.685057381101683 0.233305098978041
C11_0 C -0.318862628628393 0.711071370006847 0.092220651171988
H7_0 H -0.593042100689518 0.654619573522358 0.262752819141465
C8_0 C -0.494812427079899 0.736586443791055 0.296763076674550
C10_0 C -0.302808350935724 0.762451654356026 0.156155544849470
H11_0 H -0.250452744138546 0.700844044546802 0.013031736650444
H8_0 H -0.562433945893323 0.746541615595036 0.376735659288551
C9_0 C -0.390588414203891 0.775264307546817 0.257885223404112
H10_0 H -0.221056823608818 0.792575515353401 0.126868109800063
H9_0 H -0.377858294966547 0.815445350480728 0.307342023663413
O2_1 O -0.041230188974124 0.627384990079114 -0.230269993598759
S1_1 S 0.043189982231181 0.610768799837244 -0.341127215844968
N3_1 N 0.194526826855943 0.590911950384028 -0.287670571989391
O1_1 O -0.031420678049851 0.569915731374532 -0.423775456056809
C6_1 C 0.072065934940774 0.673912372404888 -0.430519154197102
C1_1 C 0.305807578240281 0.581061718391425 -0.366841593575649
C7_1 C -0.010797132407939 0.684071095404680 -0.538009465311221
C11_1 C 0.173187528083891 0.713478232548374 -0.387969638896901
N1_1 N 0.436276910338362 0.578632486436516 -0.305986602250028
C2_1 C 0.305052732640735 0.574588958537754 -0.497494094257474
H7_1 H -0.086745584147991 0.652111319655318 -0.570773759489144
C8_1 C 0.006101139267536 0.735406266787685 -0.602116126422434
C10_1 C 0.189331402393591 0.764436962990588 -0.453107919189256
H11_1 H 0.238589365139698 0.704448036774161 -0.305352770776688
H1_1 H 0.437252336901933 0.588398289127971 -0.210993114655846
C5_1 C 0.564780909623086 0.571461886229002 -0.364303243649511
H2_1 H 0.203728444038480 0.574016571196998 -0.548013623947610
C3_1 C 0.435542734118946 0.569168711460346 -0.559976153940448
H8_1 H -0.058127082841951 0.744106726367109 -0.685662493074977
C9_1 C 0.105420714807585 0.775528287625960 -0.559275565262387
H10_1 H 0.268002797789390 0.795568419310737 -0.421517736435036
C4_1 C 0.565255266167359 0.568265007800883 -0.496110821300220
N2_1 N 0.683119634178258 0.566998152538805 -0.292817262347447
H3_1 H 0.435441451319677 0.564685512163802 -0.661888567979766
H9_1 H 0.117341210958886 0.815567489653569 -0.609180368750174
H4_1 H 0.667006641545577 0.563209933507183 -0.543607507874540
H5_1 H 0.779938798395251 0.567114059328144 -0.336741097180674
H6_1 H 0.682896826622165 0.575227947185883 -0.197928738428564
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            24                                                  #
# Energy:          -17769.1593693 kJ/mol                               #
# Relative energy: 2.8027913 kJ/mol                                    #
# Density:         1.444239329 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_24
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.291266998863106
_cell_length_b 10.666278031918798
_cell_length_c 23.604912304456217
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.417410037050843
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -1.401736655767556 0.312990981768333 -0.422490847680478
H1_0 H -1.399036594962398 0.217073268213493 -0.414695148609338
C1_0 C -1.268160437597061 0.372951656958505 -0.415172579878793
C5_0 C -1.534688477730588 0.371373412240909 -0.431205103453089
C2_0 C -1.269635710008488 0.504099942221878 -0.418081827246124
N3_0 N -1.153304239601280 0.291553421849894 -0.404613413751002
C4_0 C -1.536566056862352 0.503014330850814 -0.432142798880243
N2_0 N -1.655885355591462 0.299516019260682 -0.439232761614067
H2_0 H -1.167014774534476 0.554961247598955 -0.414089411684289
C3_0 C -1.404295712768663 0.566686570164764 -0.425932146545505
S1_0 S -0.987856704772756 0.337616221536758 -0.387927738352893
H4_0 H -1.641630212470270 0.550943467602417 -0.439180026256798
H5_0 H -1.753877645018010 0.342475129597344 -0.438476165065501
H6_0 H -1.650006798335432 0.205403431814352 -0.430049918084663
H3_0 H -1.405870008244043 0.668779254881683 -0.428055386708183
O1_0 O -0.899935207309224 0.222655885163908 -0.373921737636098
O2_0 O -0.938796499761622 0.418202954597302 -0.431174952314971
C6_0 C -0.963603413275695 0.425660770672846 -0.322597600033796
C7_0 C -0.853789245391970 0.516990022687400 -0.312396354071987
C11_0 C -1.045826254178460 0.396154953735706 -0.280923841463274
H7_0 H -0.790818419140845 0.538413620165487 -0.345415835316407
C8_0 C -0.825410529808887 0.578484297320579 -0.259295524112646
C10_0 C -1.017726175741381 0.459619491172523 -0.228274661255924
H11_0 H -1.129598052267483 0.323702511060046 -0.289534388416591
H8_0 H -0.737360921585963 0.647374126628604 -0.250394423019126
C9_0 C -0.907429230122581 0.550372982744900 -0.217366406936396
H10_0 H -1.080984003388287 0.436867057297973 -0.195432168576300
H9_0 H -0.883960051794396 0.598567653971259 -0.175992744405877
O1_1 O -1.401575647421645 0.079292282397440 -0.378388907421603
S1_1 S -1.491964637741597 -0.034458561774905 -0.391574916479239
N3_1 N -1.656674253725503 0.013269530776317 -0.407471128293899
O2_1 O -1.444890465123471 -0.117338540526313 -0.434541787359785
C6_1 C -1.468938341670722 -0.119885029767667 -0.325429632682114
C1_1 C -1.772015402831665 -0.067097888277165 -0.421595383509945
C7_1 C -1.558228709116704 -0.093639012562900 -0.285813704726039
C11_1 C -1.353176741908488 -0.205373380854325 -0.312352822774752
N1_1 N -1.904849408543968 -0.008791829326970 -0.423398109266586
C2_1 C -1.774134944748040 -0.195489886733511 -0.433859696712225
H7_1 H -1.646135995057276 -0.025161027415072 -0.296418264679448
C8_1 C -1.531765906269699 -0.155034079131622 -0.232596231264440
C10_1 C -1.327547952885356 -0.265790098254618 -0.258997394936959
H11_1 H -1.283068146966006 -0.222987080234039 -0.343316264115142
H1_1 H -1.901300149026548 0.084364523763337 -0.410163513898714
C5_1 C -2.038486848868954 -0.065702255042584 -0.438235452408458
H2_1 H -1.671369768564372 -0.243356541950623 -0.434047807591452
C3_1 C -1.909205686870417 -0.256981364728080 -0.448300903778820
H8_1 H -1.600257980430066 -0.134216659319318 -0.201304608988401
C9_1 C -1.416967840886040 -0.241202210765318 -0.219215073317208
H10_1 H -1.235928492585811 -0.330795008331653 -0.248053402426847
C4_1 C -2.041425049534754 -0.194503107272065 -0.451035696092293
N2_1 N -2.158636480093442 0.005061436075130 -0.440289419359011
H3_1 H -1.912163614436036 -0.356634785914496 -0.458633799657445
H9_1 H -1.395666363005068 -0.288503219261943 -0.177593242395399
H4_1 H -2.146682980700399 -0.241298431143097 -0.463847910823073
H5_1 H -2.152679434232559 0.097574192262411 -0.428419862672729
H6_1 H -2.258600580091209 -0.037648647558567 -0.445011742481878
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            25                                                  #
# Energy:          -17769.0555375 kJ/mol                               #
# Relative energy: 2.9066231 kJ/mol                                    #
# Density:         1.439090162 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_25
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 9.276009957362717
_cell_length_b 10.662217329603731
_cell_length_c 23.267635965303754
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.312470083382020 0.786209498147874 0.575035043257566
H1_0 H 0.314846086396577 0.880089050016760 0.586940823253510
C1_0 C 0.181917639822307 0.726057349892258 0.580012778040726
C5_0 C 0.439683470873605 0.729249137587727 0.561689832706926
C2_0 C 0.180354459057681 0.595970322863482 0.572219417248547
N3_0 N 0.072583459638595 0.806326961224210 0.593061282365132
C4_0 C 0.438578392586772 0.598648546211323 0.553165769062357
N2_0 N 0.558010472291914 0.800744378364648 0.557899258632309
H2_0 H 0.079088421552122 0.545737234967500 0.575359421605778
C3_0 C 0.309435878416993 0.534515216511606 0.559223744717091
S1_0 S -0.083989874686329 0.758615073147681 0.609588201534780
H4_0 H 0.538167585775904 0.551444256117444 0.541692064508640
H5_0 H 0.557210279835716 0.893966361528751 0.568616738788058
H6_0 H 0.656154745594321 0.757794556860533 0.555567122410707
H3_0 H 0.309077656583056 0.432965981638190 0.553682668223806
O1_0 O -0.166633379525576 0.872610899233390 0.623673224180306
O2_0 O -0.154635857561068 0.677463803886064 0.566642594453466
C6_0 C -0.072646682347299 0.670924536965250 0.674664664758156
C7_0 C 0.034288369775295 0.699439854431802 0.714805098558564
C11_0 C -0.178671725540316 0.581499814094062 0.686448084441732
H7_0 H 0.114690154709218 0.770517401812536 0.705053140077377
C8_0 C 0.035132948873634 0.636883130006870 0.767422456402376
C10_0 C -0.177273610420058 0.520276564412159 0.739334497663881
H11_0 H -0.261943470237800 0.561473449573258 0.654862296720235
H8_0 H 0.117573345129525 0.659357390182424 0.799119347748718
C9_0 C -0.070439190647016 0.547516336936506 0.779731360772473
H10_0 H -0.261382100274543 0.452499453812967 0.749372766060597
H9_0 H -0.070865252167144 0.499877396302374 0.821043909399281
O2_1 O 0.333338033127140 1.016353754074439 0.625387251857554
S1_1 S 0.415571103908537 1.131404365765673 0.612743885277955
N3_1 N 0.571300767677122 1.084738148708549 0.594292179685741
O1_1 O 0.343043213014788 1.216116783134939 0.571867958752174
C6_1 C 0.429524647559440 1.214748799279383 0.678842401515624
C1_1 C 0.681030864548397 1.165763942002886 0.582707592540804
C7_1 C 0.535856588603947 1.182454044292524 0.718597792383541
C11_1 C 0.325555527640409 1.305433011808238 0.691496050806625
N1_1 N 0.811868255048696 1.105837224841666 0.577665422253276
C2_1 C 0.679883814013780 1.296165677026417 0.576213764048135
H7_1 H 0.614491819501926 1.110433272575412 0.708068446469478
C8_1 C 0.538344656450190 1.242563151214661 0.771804246159223
C10_1 C 0.328175882131301 1.363673469293436 0.745045954263674
H11_1 H 0.243188704641369 1.328694558980257 0.659989339103154
H1_1 H 0.813825190090958 1.011019050083255 0.588056028420309
C5_1 C 0.939746758694993 1.163715649500402 0.566244829311746
H2_1 H 0.578532513350590 1.346440155214391 0.579032113749273
C3_1 C 0.809717183996879 1.358291582693674 0.565162795849637
H8_1 H 0.620491902558784 1.217404872773906 0.803197748182199
C9_1 C 0.434616578535754 1.332912190174854 0.785063386232027
H10_1 H 0.245233918647277 1.431904267026721 0.755900601298474
C4_1 C 0.939306198423764 1.294699639188972 0.560007048016040
N2_1 N 1.057983923482216 1.091772701126995 0.561019830472109
H3_1 H 0.809283024042336 1.459920938741818 0.559906778177783
H9_1 H 0.435326259637042 1.378864564279496 0.826752327745891
H4_1 H 1.039557619798383 1.342063324535895 0.549674414795026
H5_1 H 1.156005666221596 1.135465774148284 0.560209010152595
H6_1 H 1.057419959462554 0.998910547795331 0.572564975978431
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            26                                                  #
# Energy:          -17769.0491527 kJ/mol                               #
# Relative energy: 2.9130079 kJ/mol                                    #
# Density:         1.436960916 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_26
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.601117491238579
_cell_length_b 9.290322330203681
_cell_length_c 46.800620507353415
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.409882780923797 0.070443161281714 0.586009716941629
H1_0 H -0.314960358649199 0.072300722156334 0.580406911088317
C1_0 C -0.471346011279537 -0.059265968422618 0.582887157199065
C5_0 C -0.466733131357592 0.197824350043613 0.592556100932436
C2_0 C -0.602349758108393 -0.059330194763162 0.586243498444670
N3_0 N -0.390839992082141 -0.168781957492848 0.576449168914706
C4_0 C -0.598267578390367 0.197830753141366 0.596429000909703
N2_0 N -0.393664769191468 0.315069332104350 0.594993653152377
H2_0 H -0.653950815745671 -0.159529481981072 0.584188123844270
C3_0 C -0.663444235631999 0.069739051709839 0.592993235409615
S1_0 S -0.438585204729155 -0.326153499855829 0.568893084252925
H4_0 H -0.644838223237109 0.297389431180029 0.602447640371473
H5_0 H -0.436502839074289 0.413114432655850 0.596452046403697
H6_0 H -0.300760240848519 0.314620811579785 0.588881590698440
H3_0 H -0.765599026700074 0.069929934479386 0.595744158062364
O1_0 O -0.323510981101331 -0.409353133830086 0.562556846133374
O2_0 O -0.521134906179940 -0.394222300932752 0.590333214896901
C6_0 C -0.525169192945854 -0.319290504531404 0.536300121827257
C7_0 C -0.613478357201345 -0.427317204822391 0.530720999679690
C11_0 C -0.497014296471358 -0.214206825493292 0.515964892310460
H7_0 H -0.633310920643242 -0.508937972450806 0.546758965700800
C8_0 C -0.673816315145817 -0.429893341810811 0.504293536727641
C10_0 C -0.558920077647455 -0.217221037452047 0.489688825781696
H11_0 H -0.426712229230435 -0.132299663692557 0.520617695748293
H8_0 H -0.740580004045964 -0.515609844012705 0.499507581194808
C9_0 C -0.647076725274064 -0.324865620460934 0.483830499735304
H10_0 H -0.536946208800120 -0.136112935190746 0.473644893930798
H9_0 H -0.694410891648440 -0.328299144853225 0.463238753828607
H3_1 H -0.259440485864906 0.125240149209168 0.648696045121223
C3_1 C -0.158039772127594 0.124352686301333 0.652593473552645
C2_1 C -0.097469292539530 -0.006577460698307 0.658019507810624
C4_1 C -0.092904530759089 0.253316704770871 0.652024144749939
C1_1 C 0.032245043884407 -0.006951253786896 0.663253113548881
H2_1 H -0.148036925628668 -0.107939726843079 0.657703455032431
C5_1 C 0.037802238246644 0.252289583215936 0.657263606115723
H4_1 H -0.138633652403170 0.355216567470440 0.647392064686425
N1_1 N 0.094065983700710 0.123219699660794 0.662828692474997
N3_1 N 0.110348503974523 -0.119483624936066 0.669365188564315
N2_1 N 0.109574871400583 0.370610401598345 0.657300096997887
H1_1 H 0.187297916305149 0.123621917868867 0.669501508926653
S1_1 S 0.056032310197252 -0.269529078262322 0.679962696211126
H5_1 H 0.204003432357036 0.369299293826513 0.662314129675681
H6_1 H 0.066145402271107 0.468181078308446 0.655842390548063
O1_1 O -0.028254888426850 -0.345271466930750 0.659943405962432
O2_1 O 0.167367299149463 -0.355085419362059 0.688356427038438
C6_1 C -0.032483915153732 -0.236587634016283 0.711710924776572
C7_1 C 0.010686925896812 -0.133400925442387 0.731117646435562
C11_1 C -0.139188453464763 -0.319951779649603 0.717498391618513
H7_1 H 0.092834596991995 -0.067865676938012 0.726126506584265
C8_1 C -0.052865355655962 -0.115925828328176 0.756927528821226
C10_1 C -0.201873403296374 -0.301453584269144 0.743449406821386
H11_1 H -0.172318330479014 -0.397939542708037 0.701869014196285
H8_1 H -0.020432881886493 -0.036033735225973 0.772242001892796
C9_1 C -0.158236687675203 -0.200248214341023 0.763158226128505
H10_1 H -0.284821081084752 -0.366011388538011 0.748312179953001
H9_1 H -0.206836339224300 -0.186989394892269 0.783432103326803
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            27                                                  #
# Energy:          -17769.0357739 kJ/mol                               #
# Relative energy: 2.9263867 kJ/mol                                    #
# Density:         1.44123463 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'2_rank_27
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.660617955941065
_cell_length_b 9.275691114540537
_cell_length_c 23.330941474528771
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 84.864860718869352
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.874657219882588 0.937985922109876 0.326773918677848
H1_0 H -0.781633555760942 0.936263309855372 0.336833611427378
C1_0 C -0.936114908079502 1.068392731805775 0.332770592201225
C5_0 C -0.930112300265889 0.809983879113508 0.315366983066706
C2_0 C -1.065649906035665 1.068868479648861 0.327160318525020
N3_0 N -0.857506991226277 1.178201712773797 0.344413759097634
C4_0 C -1.060238238474503 0.809791238602412 0.310024918559456
N2_0 N -0.856608635768556 0.692200936372459 0.309346316679422
H2_0 H -1.117063464465834 1.169790499969032 0.330730809097364
C3_0 C -1.125404593492026 0.938916594940745 0.316079272255569
S1_0 S -0.907803435762992 1.334115978643179 0.362760823703868
H4_0 H -1.105515961221267 0.709431275658731 0.299764011915154
H5_0 H -0.899923128303061 0.593986594076166 0.308811491022427
H6_0 H -0.765902180524472 0.693020612077475 0.320792633778712
H3_0 H -1.226333601301638 0.938915625727460 0.311554719067309
O1_0 O -0.795337877571942 1.415810799590850 0.375979969762089
O2_0 O -0.983296398071930 1.406837350405948 0.321407359728647
C6_0 C -1.005916246424054 1.320061032414579 0.428463783264190
C7_0 C -1.100964764849367 1.422315450516224 0.440191454450707
C11_0 C -0.981796441068323 1.214505249446620 0.468656552963965
H7_0 H -1.117727036877945 1.504096896203153 0.408367104066762
C8_0 C -1.172193495329158 1.418640984233116 0.493199982570486
C10_0 C -1.054612547031627 1.211082679786965 0.521339146923526
H11_0 H -0.906468793036615 1.136942900116462 0.458885857949323
H8_0 H -1.244271814731075 1.500134942032141 0.503296436370895
C9_0 C -1.149646568036370 1.312944397847239 0.533629269306423
H10_0 H -1.035863809066278 1.129431946043962 0.553008727782898
H9_0 H -1.205772791977604 1.311315255858854 0.574875818061798
O2_1 O -0.650761122796052 0.917186178130699 0.372759422850011
S1_1 S -0.534017253347278 0.834061180386420 0.359282718210639
N3_1 N -0.578421468831831 0.677551933731781 0.342716954279060
O1_1 O -0.443399389318829 0.904392419261857 0.316634605354243
C6_1 C -0.461002996271692 0.823187662166686 0.424937817296772
C1_1 C -0.495558149950454 0.568002785367489 0.329996635332614
C7_1 C -0.497371858417914 0.715507315314831 0.464802392147256
C11_1 C -0.376183166414506 0.930959207998074 0.437575337267713
N1_1 N -0.554776195126437 0.437264959695995 0.325722869716088
C2_1 C -0.363992673653310 0.569684573923270 0.321841275804190
H7_1 H -0.564916860946444 0.633931560261444 0.454340317614119
C8_1 C -0.447464064196019 0.715687890288222 0.518036202908344
C10_1 C -0.327836884576912 0.930669691813543 0.491092952550080
H11_1 H -0.349957890032681 1.014798564095111 0.406185136307881
H1_1 H -0.650976743299289 0.434976740234243 0.337735742058377
C5_1 C -0.495230638260589 0.309942127600508 0.312541164882526
H2_1 H -0.314466998991572 0.671189703796018 0.324393027096207
C3_1 C -0.299988921373865 0.440424445812088 0.309108773274218
H8_1 H -0.476116996877741 0.632759089897544 0.549575612639919
C9_1 C -0.363002529759194 0.823131262001493 0.531238596306978
H10_1 H -0.264018342075189 1.016202440698477 0.501822281558375
C4_1 C -0.362950460090080 0.311075082223170 0.303660014340062
N2_1 N -0.565986572365362 0.191541462753644 0.309230462594356
H3_1 H -0.197361295197828 0.440821564622972 0.303227618216547
H9_1 H -0.325463614951898 0.824459346524420 0.573051119785900
H4_1 H -0.313538018515199 0.211334717029215 0.292359090312346
H5_1 H -0.522493257215400 0.093499339386587 0.306452183074005
H6_1 H -0.661312975195541 0.192257559911215 0.320008354399870
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            28                                                  #
# Energy:          -17768.9547633 kJ/mol                               #
# Relative energy: 3.0073973 kJ/mol                                    #
# Density:         1.445260539 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_28
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 12.725002355227998
_cell_length_b 23.201751029417224
_cell_length_c 10.925057737348666
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 134.732859272680287
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.160944950209154 0.432409173237420 -0.256753268189834
H1_0 H -0.140222402314366 0.427145190727326 -0.332958342968037
C1_0 C -0.041138251549565 0.425209137294210 -0.081961935668509
C5_0 C -0.301497238586925 0.443009099330505 -0.331888980316867
C2_0 C -0.066104284202581 0.429166756133507 0.023873577502588
N3_0 N 0.087931418560109 0.414738428612857 -0.036551665171852
C4_0 C -0.326161459673613 0.447753787763245 -0.225734489238045
N2_0 N -0.409936644562233 0.448410479766918 -0.504830630125592
H2_0 H 0.026865857563073 0.424713498355410 0.161865468151463
C3_0 C -0.208250572695316 0.440548690607518 -0.049618774763794
S1_0 S 0.224667808311468 0.386337988314863 0.145982578549331
H4_0 H -0.437590090769392 0.456954841287383 -0.285636429037986
H5_0 H -0.392796206458345 0.429088787578414 -0.574339143470619
H6_0 H -0.515839586507372 0.445057773788373 -0.559853794834192
H3_0 H -0.227407693648348 0.443637591997102 0.032997991007492
O1_0 O 0.342027706361869 0.380302248970357 0.150221595266257
O2_0 O 0.271021053927587 0.415547759661285 0.297395351754116
C6_0 C 0.169299851513428 0.315123907203023 0.140062522264143
C7_0 C 0.120181349665115 0.278787451339261 0.006002222788194
C11_0 C 0.179142885485136 0.296030365032870 0.268735793662048
H7_0 H 0.114975313179324 0.294624585835557 -0.091947549783262
C8_0 C 0.080163445321321 0.222364765491942 0.001026901216506
C10_0 C 0.140254356458402 0.239205162329631 0.263546407143691
H11_0 H 0.217051598714805 0.325393175462209 0.370808833607726
H8_0 H 0.042493869263384 0.193451741432090 -0.101810845763268
C9_0 C 0.090230942196020 0.202736498406703 0.129984930850671
H10_0 H 0.147437467197681 0.223747435316720 0.363230959788385
H9_0 H 0.058636981143100 0.158659425850862 0.125938628801489
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            29                                                  #
# Energy:          -17768.7703426 kJ/mol                               #
# Relative energy: 3.1918180 kJ/mol                                    #
# Density:         1.417806399 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_29
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.727277740038451
_cell_length_b 9.326908280235379
_cell_length_c 24.565152102293538
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 108.129813870839669
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.466344432500400 0.672163073343827 0.574051042871388
H1_0 H 0.567858050381700 0.672430652428481 0.585799786272009
C1_0 C 0.406672492094249 0.801174166972885 0.577619884212967
C5_0 C 0.402752872335280 0.543414488204857 0.563008304202756
C2_0 C 0.272178664725647 0.799105190171882 0.570384246921139
N3_0 N 0.491541769957311 0.914076800496756 0.588874575644462
C4_0 C 0.267742465464947 0.540859207511036 0.555952855282701
N2_0 N 0.472125296910204 0.426138670528887 0.559046903496047
H2_0 H 0.221793222267485 0.899122307191171 0.571768723744774
C3_0 C 0.205159686476582 0.668371339841665 0.560043101458867
S1_0 S 0.451860119021815 1.064137586754800 0.609374715846921
H4_0 H 0.215474279656886 0.439858427630802 0.545631291760373
H5_0 H 0.428651592994544 0.328954206490741 0.558952429901131
H6_0 H 0.572793797635695 0.427562906266357 0.570545200287696
H3_0 H 0.100367716610770 0.666651438793865 0.554497905337326
O1_0 O 0.572504173199589 1.151681339637809 0.624847849574815
O2_0 O 0.338132278449566 1.136707776998622 0.569300826584286
C6_0 C 0.413674994804958 1.033402213046424 0.674167006253757
C7_0 C 0.485788499517329 0.931698678898454 0.713126649262090
C11_0 C 0.317350127645781 1.116530231999842 0.686395990907100
H7_0 H 0.559382668087109 0.866505461964275 0.702715570237545
C8_0 C 0.461698873637742 0.914804314528556 0.765297424714307
C10_0 C 0.294388140175571 1.098761916957220 0.738858183509547
H11_0 H 0.261296113990248 1.193859208448445 0.655181630387380
H8_0 H 0.516601496992370 0.835573075558078 0.795908826766920
C9_0 C 0.366744138745819 0.998321212278339 0.778251301256425
H10_0 H 0.219882909306340 1.163095846135906 0.749011647523483
H9_0 H 0.348500458817073 0.984825149514577 0.819068231047171
O1_1 O 0.738390528355116 0.655150146948545 0.625942433580308
S1_1 S 0.837483872059469 0.569638340834497 0.610087018036729
N3_1 N 0.772267646641376 0.416701630914041 0.592367825908405
O2_1 O 0.888130246615891 0.640430072758593 0.567561502193291
C6_1 C 0.973086507780841 0.545918927275177 0.673587758475827
C1_1 C 0.842773777321691 0.304527774255306 0.581992221987371
C7_1 C 1.084077278948260 0.632499085933517 0.682965399723065
C11_1 C 0.964202413449595 0.444150486754090 0.713989383094063
N1_1 N 0.779420100567186 0.175318957053396 0.579528928638707
C2_1 C 0.966463617222618 0.303303962586474 0.574185971562839
H7_1 H 1.089674171206636 0.709795548712173 0.650668840147028
C8_1 C 1.187079917941516 0.617697120161339 0.733920411256198
C10_1 C 1.067716362240884 0.430419221968101 0.764691384788707
H11_1 H 0.877794984023621 0.376333771738111 0.705798845839732
H1_1 H 0.693636648422578 0.175318222360325 0.590504224963039
C5_1 C 0.827602876456048 0.046404523160547 0.568986530108841
H2_1 H 1.017918357866384 0.403598667938725 0.574754930150464
C3_1 C 1.019234074432029 0.172648789641671 0.564049900477271
H8_1 H 1.274231899772491 0.684313026831695 0.741724650687551
C9_1 C 1.178576203612666 0.517154002117036 0.774712937066500
H10_1 H 1.062421793933944 0.351292907006118 0.796437639609650
C4_1 C 0.952081330604343 0.044702478060915 0.561028622285968
N2_1 N 0.755326678483606 -0.070733474885876 0.567483710358296
H3_1 H 1.115475097180715 0.171437600410461 0.557735882526646
H9_1 H 1.258946652402607 0.506727608009889 0.814414516552042
H4_1 H 0.991582602618124 -0.056960096988703 0.552485294532307
H5_1 H 0.666042311677094 -0.069570827384202 0.574760712332105
H6_1 H 0.793020658555833 -0.167595252580220 0.561664183213126
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            30                                                  #
# Energy:          -17768.7461859 kJ/mol                               #
# Relative energy: 3.2159747 kJ/mol                                    #
# Density:         1.434951288 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_30
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.640096192468299
_cell_length_b 9.348006136557704
_cell_length_c 11.680118485015251
_cell_angle_alpha 93.578512094367710
_cell_angle_beta 95.233103914240800
_cell_angle_gamma 91.675319597570777
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.449155689437655 0.955825849323960 0.838043018427770
H1_0 H 0.353967660481341 0.947810751540525 0.807599155784141
C1_0 C 0.507281108685099 1.089457225565366 0.839847097357619
C5_0 C 0.506671879022340 0.834910181727123 0.871967300126502
C2_0 C 0.635922225282946 1.101753008702510 0.877818527616418
N3_0 N 0.426165360263262 1.190516776142145 0.803211856045134
C4_0 C 0.636252248097093 0.846411483111796 0.909718561315916
N2_0 N 0.436369777740007 0.713461434149766 0.867546692293006
H2_0 H 0.683747343334886 1.206148134198870 0.883154040806783
C3_0 C 0.697787060509140 0.979568249300178 0.912413463705526
S1_0 S 0.470642803143632 1.349197219121056 0.781624160079364
H4_0 H 0.684200222740405 0.752620345682175 0.939053271510769
H5_0 H 0.342147775203602 0.708390833624155 0.839922042375595
H6_0 H 0.477219872315549 0.620724349816192 0.889997783267144
H3_0 H 0.797555342851600 0.989353428345361 0.943912509050270
O1_0 O 0.353865518638747 1.423767327538925 0.749265380954839
O2_0 O 0.552993996216591 1.424600283917388 0.876123405888102
C6_0 C 0.555660670272169 1.344058517450031 0.656821700629100
C7_0 C 0.548732776951825 1.222423707354877 0.580664368742509
C11_0 C 0.621671112958036 1.468822274169230 0.633310501803246
H7_0 H 0.496924133727026 1.126600674515876 0.600909986432034
C8_0 C 0.607987256397479 1.226311889831518 0.479111142785256
C10_0 C 0.679481814383783 1.471817414129375 0.531225395736244
H11_0 H 0.626089830317204 1.562854489839511 0.693549178478310
H8_0 H 0.604836300915195 1.131842215205505 0.419311691521107
C9_0 C 0.672062821918502 1.351101076311670 0.453821911436430
H10_0 H 0.729373600474164 1.569048491947912 0.511155270134006
H9_0 H 0.715990297055793 1.355020060536648 0.373471978590521
O1_1 O 0.205994616738035 0.925362035252643 0.741336875528907
S1_1 S 0.094690142980103 0.845809108150716 0.774266814644580
N3_1 N 0.141658539588265 0.688451866107149 0.794291152152811
O2_1 O 0.034798478773265 0.913884350976459 0.871794983624884
C6_1 C -0.018227830702681 0.840539826528189 0.651621448285498
C1_1 C 0.063401574847010 0.580871536332267 0.821734446616861
C7_1 C 0.020049002924268 0.799999444256497 0.543283344644694
C11_1 C -0.141472996066759 0.881102296539578 0.664311265774961
N1_1 N 0.123194624657009 0.452820102712436 0.830507212585009
C2_1 C -0.064512713957264 0.581480060838189 0.841246585273354
H7_1 H 0.116972622289526 0.770784094911720 0.534258769743753
C8_1 C -0.066905961523351 0.800753050117397 0.446895999468239
C10_1 C -0.227899759138451 0.880426821690581 0.566998058407942
H11_1 H -0.168838116805125 0.914283610243095 0.749034858490664
H1_1 H 0.215588864653044 0.450187116679401 0.808437843233853
C5_1 C 0.068324352114805 0.328453349475644 0.859741801073080
H2_1 H -0.115004589773186 0.680332781637909 0.836992358392703
C3_1 C -0.123833236447166 0.454888419083328 0.869370917022974
H8_1 H -0.037024789117525 0.771804222677332 0.362158105168802
C9_1 C -0.190958485959206 0.840664220491638 0.458298025624687
H10_1 H -0.324204051586956 0.911826270290943 0.576920380942003
C4_1 C -0.059671667454136 0.328536380562458 0.879808606987301
N2_1 N 0.140581820427170 0.213128399678880 0.868910218825766
H3_1 H -0.223465386847050 0.455633272785787 0.884486170189038
H9_1 H -0.257653961655680 0.841833423825486 0.382018307554350
H4_1 H -0.103757769598664 0.230842938200647 0.905331043922192
H5_1 H 0.228951314964460 0.211367288001898 0.840909681573795
H6_1 H 0.097470800566851 0.115819699896355 0.877563548912394
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            31                                                  #
# Energy:          -17768.3501301 kJ/mol                               #
# Relative energy: 3.6120305 kJ/mol                                    #
# Density:         1.438637484 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_31
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.637287169386445
_cell_length_b 9.279671463630915
_cell_length_c 23.320300645606196
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.590322319492768 0.064129474269026 0.673560921388629
H1_0 H -0.684949067113476 0.065515468795793 0.662514783518344
C1_0 C -0.528989514433941 -0.065721985368673 0.667979288392713
C5_0 C -0.533744035332564 0.192122610516710 0.685953293194805
C2_0 C -0.398337468096037 -0.065408204567055 0.674430309264323
N3_0 N -0.609251005001922 -0.175950145053732 0.655848926651671
C4_0 C -0.402458498475186 0.192863156820671 0.693022267744586
N2_0 N -0.606700715641785 0.309356430270040 0.690623124158779
H2_0 H -0.347012218048037 -0.165920445023320 0.670889986354293
C3_0 C -0.337362465603616 0.064529357316208 0.686779299304320
S1_0 S -0.561871203070073 -0.332338573928823 0.638867438610542
H4_0 H -0.355943142547398 0.293257610009222 0.703999632693822
H5_0 H -0.564112556265281 0.407698055176394 0.692859854172431
H6_0 H -0.699834379435885 0.308152498755813 0.679249844738810
H3_0 H -0.235429501372396 0.065210465655563 0.691848431726725
O1_0 O -0.478452424689412 -0.403134653002105 0.680771592935012
O2_0 O -0.676788739714108 -0.415032146813643 0.625978756609547
C6_0 C -0.476799382467875 -0.321081345460265 0.573198975816973
C7_0 C -0.507389646108483 -0.214915128351802 0.533167867220058
C11_0 C -0.387042817319543 -0.426634249512631 0.561019335322358
H7_0 H -0.578731032519633 -0.134966177061749 0.543279239304077
C8_0 C -0.446554862724157 -0.214294553862918 0.480212360664095
C10_0 C -0.327778471091836 -0.425634691606522 0.507767257955244
H11_0 H -0.365278113669610 -0.509117546989682 0.592620141842469
H8_0 H -0.470567447003502 -0.132394064478953 0.448605014811106
C9_0 C -0.356973705726559 -0.319482030938359 0.467474651174391
H10_0 H -0.259983558011732 -0.509558097694266 0.497375034077807
H9_0 H -0.310552145540878 -0.320153170857368 0.425949663921223
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            32                                                  #
# Energy:          -17768.3229860 kJ/mol                               #
# Relative energy: 3.6391746 kJ/mol                                    #
# Density:         1.443252589 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_32
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -x,y+1/2,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 10.667922307706803
_cell_length_b 23.298022092750735
_cell_length_c 9.232254318642106
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.590818073031273 0.174287733839033 0.068625427167553
H1_0 H 0.685120523470428 0.163082864334087 0.070763263154970
C1_0 C 0.530428631858216 0.167453228411676 -0.061998775092905
C5_0 C 0.533449248700150 0.186714113957240 0.196753494381489
C2_0 C 0.399873319781507 0.173307255388974 -0.062667355495797
N3_0 N 0.611016875367306 0.154376273300588 -0.171289830641076
C4_0 C 0.402216457228617 0.192123278179240 0.196936933083421
N2_0 N 0.605763171183649 0.193113504823496 0.314647266632677
H2_0 H 0.349026844013370 0.168457245810261 -0.163626718652580
C3_0 C 0.338069110268677 0.185007945616961 0.067695388635346
S1_0 S 0.564695824017400 0.137743479490026 -0.328970177177543
H4_0 H 0.355130866461250 0.202749664257620 0.297660156073974
H5_0 H 0.698603661520046 0.181683899410231 0.313775912051085
H6_0 H 0.562587737777878 0.193932644362751 0.413440292965749
H3_0 H 0.236189190001029 0.188920365529545 0.067950640186221
O1_0 O 0.482899101749232 0.180336017869533 -0.399968164507724
O2_0 O 0.679542019210453 0.124544107177390 -0.411248837524904
C6_0 C 0.478328533428408 0.072416978458098 -0.319529000557267
C7_0 C 0.507412448654599 0.031884031710593 -0.213407197280980
C11_0 C 0.389064794262944 0.060971013506239 -0.426418980505079
H7_0 H 0.578394615250233 0.041418672318128 -0.132408746013203
C8_0 C 0.445520636955679 -0.020822172859755 -0.214210017906330
C10_0 C 0.328710208166613 0.007965813474402 -0.426789706565899
H11_0 H 0.368617059387326 0.092921553580050 -0.508968602235249
H8_0 H 0.468281750109996 -0.052811026914643 -0.132325777877336
C9_0 C 0.356404392339390 -0.032832906590617 -0.320715981281171
H10_0 H 0.261264828318281 -0.001868824492765 -0.511737922420681
H9_0 H 0.309102461391434 -0.074154619350649 -0.322475522550469
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            33                                                  #
# Energy:          -17768.2984544 kJ/mol                               #
# Relative energy: 3.6637062 kJ/mol                                    #
# Density:         1.442719167 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_33
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.682184116979395
_cell_length_b 9.226031163993092
_cell_length_c 46.582438494446464
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.402273775307798 0.130950853099146 0.838047261755125
H1_0 H -0.308739945415361 0.129508871403721 0.832174431743879
C1_0 C -0.466838273347409 0.002253394567660 0.835528427813138
C5_0 C -0.455963190852698 0.261468845052438 0.844280375825645
C2_0 C -0.596790924027322 0.006857023933383 0.838785289908501
N3_0 N -0.390727264485999 -0.112484023456140 0.829766936267877
C4_0 C -0.586645489504748 0.266375656070390 0.847712232681342
N2_0 N -0.381266305751685 0.377505871999352 0.846963742965164
H2_0 H -0.650234763343626 -0.092763564630576 0.837389567288592
C3_0 C -0.654497809526652 0.139507310044561 0.844705499400824
S1_0 S -0.445558987428531 -0.264643712410344 0.819870740919137
H4_0 H -0.630118850092629 0.369216524160924 0.853017426042866
H5_0 H -0.288852318599605 0.375316757109380 0.840679707601897
H6_0 H -0.423752327142634 0.476258221961634 0.847542007293093
H3_0 H -0.755933964337180 0.143053584836751 0.847248619870105
O1_0 O -0.335295111413057 -0.353124794729585 0.812300011260840
O2_0 O -0.530829154856420 -0.336389874012966 0.840247777204006
C6_0 C -0.531653474751210 -0.235259707364485 0.787562505478397
C7_0 C -0.637877460420854 -0.319000262964607 0.781937020654621
C11_0 C -0.488094171173923 -0.133385563795239 0.767738774906040
H7_0 H -0.671122425881387 -0.396331033687041 0.797821775131815
C8_0 C -0.700095100128273 -0.301770157199096 0.755830777247508
C10_0 C -0.551135163860563 -0.117197214910246 0.741764428430372
H11_0 H -0.406276911574806 -0.067545424291433 0.772579754694893
H8_0 H -0.782825899423582 -0.366472574840400 0.751148397592788
C9_0 C -0.656415566677473 -0.201396684584177 0.735764190281555
H10_0 H -0.518567945184852 -0.038026697613283 0.726168788679487
H9_0 H -0.705089781734713 -0.188573060924725 0.715432951854158
H6_1 H -0.204717105146220 0.190314694804660 0.908330420269625
N2_1 N -0.112068524988591 0.188168038407162 0.902484979422454
C5_1 C -0.037661176105195 0.303802979162936 0.906477726023938
H5_1 H -0.070000836142663 0.088947072617426 0.902153739951856
N1_1 N -0.092864896112528 0.433649248705324 0.912366239145251
C4_1 C 0.093687216873458 0.299543606246451 0.904924710617271
H1_1 H -0.187861695541118 0.434011260424149 0.917068743688692
C1_1 C -0.029934765824077 0.562005014963637 0.916852418947553
C3_1 C 0.160255001091972 0.425951462682954 0.909971608060014
H4_1 H 0.139128309459382 0.197733971267792 0.899692914330876
C2_1 C 0.100877725091458 0.557646910165417 0.915897575912146
N3_1 N -0.109001104791237 0.674473137254369 0.922099437315852
H3_1 H 0.262236234634396 0.422566335036993 0.909004701720408
H2_1 H 0.153854326399027 0.656533452731690 0.919160583406107
S1_1 S -0.061688453022922 0.831355162894684 0.930966287441362
O1_1 O -0.176378425524675 0.915198395780991 0.936765446383051
O2_1 O 0.023908921035514 0.901806013908729 0.910455870844982
C6_1 C 0.020053311785869 0.819207928140628 0.964224343220056
C7_1 C -0.012498496451357 0.712649527165281 0.984128435159160
C11_1 C 0.110189865623421 0.924083330280751 0.970621724296675
H7_1 H -0.084132218176317 0.633312216456738 0.978849957934921
C8_1 C 0.046937177495303 0.710650624449960 1.010777888109089
C10_1 C 0.168089362728185 0.921714919650890 0.997398440960852
H11_1 H 0.133096794623985 1.007278015775384 0.954946358175967
H8_1 H 0.021314302935640 0.628354721690117 1.026476446409482
C9_1 C 0.137157859244673 0.814873626177474 1.017413653976356
H10_1 H 0.236072358701930 1.005219302252099 1.002842817841599
H9_1 H 0.182799700655856 0.814436012343651 1.038270864781967
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            34                                                  #
# Energy:          -17768.2792180 kJ/mol                               #
# Relative energy: 3.6829426 kJ/mol                                    #
# Density:         1.454767062 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_34
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 24.582704769066687
_cell_length_b 10.667708425212833
_cell_length_c 9.207298608818272
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 70.528321392300953
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.426122929774856 0.656542071748668 -0.089188479551665
H1_0 H 0.416045041836363 0.561678502387654 -0.080569592440829
C1_0 C 0.417625457147612 0.719874497789744 -0.210229935886760
C5_0 C 0.438519162981118 0.711419068357135 0.029784978057151
C2_0 C 0.420780364826052 0.850726691486551 -0.208875665205933
N3_0 N 0.406329652818903 0.641082886166668 -0.312791519956830
C4_0 C 0.442766989911448 0.842794779721354 0.030208909832680
N2_0 N 0.446026595880747 0.636599336828489 0.138888134815193
H2_0 H 0.414677189768620 0.903949833885394 -0.302584876668636
C3_0 C 0.433224726689234 0.909763120194266 -0.088031418245036
S1_0 S 0.388775293081976 0.689169655671266 -0.454240891240750
H4_0 H 0.453769366269726 0.887890284169415 0.122342956366482
H5_0 H 0.433659225709765 0.544165522620287 0.147739707555552
H6_0 H 0.446956043453726 0.678773509515149 0.237401259209604
H3_0 H 0.435907130476275 1.011801220705777 -0.087116786313312
O1_0 O 0.430173198280741 0.774861701661426 -0.561045114500316
O2_0 O 0.377007113409182 0.574641172176855 -0.528287292794238
C6_0 C 0.322028940744994 0.771314280165373 -0.382883545006480
C7_0 C 0.309338719751766 0.861586977317890 -0.476793812740660
C11_0 C 0.281854309053033 0.738589022902852 -0.240823228681928
H7_0 H 0.341020409576833 0.884710848230483 -0.587869862560861
C8_0 C 0.255464182110918 0.919328919598423 -0.427154979112754
C10_0 C 0.228249371862899 0.797926920763076 -0.191763991617554
H11_0 H 0.292357326304655 0.666831012435632 -0.170621723187087
H8_0 H 0.244635605254689 0.987376402790015 -0.501315288360980
C9_0 C 0.215043561309263 0.888170872356991 -0.284654946080441
H10_0 H 0.196549509426566 0.772161009372779 -0.081495073724710
H9_0 H 0.173079351616223 0.933670793000903 -0.247464697642500
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            35                                                  #
# Energy:          -17767.8427097 kJ/mol                               #
# Relative energy: 4.1194509 kJ/mol                                    #
# Density:         1.42950556 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'1_rank_35
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 23.421809368819950
_cell_length_b 10.699061967146777
_cell_length_c 9.244789094629292
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.074975606474155 0.847390651079840 0.649543823235693
H1_0 H -0.086018710357129 0.941124235016150 0.651132837728242
C1_0 C -0.080582546729913 0.782909776053684 0.777831893609681
C5_0 C -0.062945399157940 0.793631020672469 0.519165736336472
C2_0 C -0.075253165513765 0.652897040759435 0.772782067573461
N3_0 N -0.091391648119443 0.859146459865343 0.892518208538094
C4_0 C -0.057098558207930 0.662945038576772 0.513957968527746
N2_0 N -0.057023160200615 0.868218726754028 0.403488002284483
H2_0 H -0.078522486809326 0.599389308422764 0.872005918980349
C3_0 C -0.063779382024046 0.595150751319802 0.640328695479693
S1_0 S -0.110968115643952 0.805031673271892 1.044798776643624
H4_0 H -0.046828017268393 0.619351577395291 0.411236968188963
H5_0 H -0.056015399359810 0.825937870575260 0.304833644688783
H6_0 H -0.069126327839872 0.960698867284745 0.405664972747827
H3_0 H -0.059337556474404 0.493733635367227 0.636527936386348
O1_0 O -0.070421786481461 0.719928666864084 1.116392082039169
O2_0 O -0.125737280167794 0.915443777949494 1.132849711429219
C6_0 C -0.175399055846466 0.719364143479747 1.016455538200417
C7_0 C -0.186597221018551 0.613622712877092 1.100546236055717
C11_0 C -0.214859794353224 0.762505501178899 0.914676636290775
H7_0 H -0.155024236299844 0.580746002852184 1.177930472099709
C8_0 C -0.238487687956010 0.551329675692971 1.083609528108803
C10_0 C -0.266499178425500 0.699420990153250 0.898794533061754
H11_0 H -0.205254751952380 0.843981145060990 0.848590796199792
H8_0 H -0.247763838314041 0.468907631332370 1.148529702129540
C9_0 C -0.278397371350479 0.594506821086158 0.983193794504981
H10_0 H -0.297520741855373 0.731650002475738 0.819635505385478
H9_0 H -0.318798820039785 0.545737055643100 0.970560944417940
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            36                                                  #
# Energy:          -17767.7356562 kJ/mol                               #
# Relative energy: 4.2265044 kJ/mol                                    #
# Density:         1.416858755 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_36
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'I b a 2'
_symmetry_Int_Tables_number 45
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,-y+1/2,z+1/2
7 x,-y,z+1/2
8 -x,y,z+1/2
_cell_length_a 23.552694279807486
_cell_length_b 10.687474303043876
_cell_length_c 9.285531443013280
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.075988188979326 -0.654826197521949 0.683897938233083
H1_0 H 0.088364042636896 -0.561734834563300 0.684850387836539
C1_0 C 0.078887249789984 -0.715816805827694 0.553470652796494
C5_0 C 0.065425015979912 -0.711834899021433 0.812746979102933
C2_0 C 0.070779179936257 -0.845427409595779 0.553528713436543
N3_0 N 0.090896945879330 -0.637599762017284 0.441738868454925
C4_0 C 0.058601926621681 -0.842591154774929 0.813621147785702
N2_0 N 0.062311228410269 -0.640535865662583 0.931041336354466
H2_0 H 0.071894695667046 -0.895850239816522 0.452259232439014
C3_0 C 0.061593266212045 -0.906805155515681 0.684492834384596
S1_0 S 0.111207985403474 -0.690690736570222 0.290550325974159
H4_0 H 0.050235222518847 -0.888910779236606 0.915471588150989
H5_0 H 0.072283720543350 -0.546866962091100 0.930249461572628
H6_0 H 0.060951226311405 -0.684405551527234 1.028559038389035
H3_0 H 0.056307761119371 -1.008166129464311 0.685094790173299
O1_0 O 0.070793994624557 -0.773661408748178 0.215886915077387
O2_0 O 0.127520645060783 -0.580059287491266 0.204901780613299
C6_0 C 0.174395367641900 -0.778989607846904 0.321003555670244
C7_0 C 0.185402277528727 -0.884818396662335 0.237154308475432
C11_0 C 0.213337384634984 -0.737093419848423 0.423825667094542
H7_0 H 0.154164169745727 -0.916824413616275 0.159162884782672
C8_0 C 0.236696357942645 -0.948227046003040 0.255086716833405
C10_0 C 0.264359444804456 -0.801296839867574 0.440709178051682
H11_0 H 0.203831570871098 -0.655598353142860 0.489780724723546
H8_0 H 0.245885931128988 -1.030629502821881 0.190232839928234
C9_0 C 0.276165286913035 -0.906060204729075 0.356209799069573
H10_0 H 0.295005342455717 -0.769931305354096 0.520524692199907
H9_0 H 0.316212658347316 -0.955302503304229 0.369169076295671
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            37                                                  #
# Energy:          -17767.6983550 kJ/mol                               #
# Relative energy: 4.2638056 kJ/mol                                    #
# Density:         1.432282704 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_37
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.607676355309271
_cell_length_b 9.322053368333304
_cell_length_c 13.592230238334626
_cell_angle_alpha 60.847866850367836
_cell_angle_beta 98.754356906429123
_cell_angle_gamma 90.116001571569512
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.158396404101925 0.704064866732775 0.834394613147358
H1_0 H 0.250822743618120 0.714716896602014 0.816483533298382
C1_0 C 0.096069942992875 0.842303670914740 0.822817250919467
C5_0 C 0.103665365331714 0.562023557043224 0.854608938722632
C2_0 C -0.032492790855104 0.833547285745639 0.836533169748113
N3_0 N 0.172211489478566 0.968774096045066 0.797481445045931
C4_0 C -0.027115350687428 0.556332573768418 0.861688292688872
N2_0 N 0.178206383482523 0.435468416837239 0.867546659099123
H2_0 H -0.084158180348884 0.936907336964529 0.832604002638536
C3_0 C -0.092250572552863 0.691487684550861 0.853665235211604
S1_0 S 0.120876425377821 1.147350888291106 0.769471014820110
H4_0 H -0.072556906053255 0.444833244460378 0.876272780467230
H5_0 H 0.268794564836274 0.449922483180658 0.848501347799487
H6_0 H 0.135057308535446 0.336281096064034 0.869276463800859
H3_0 H -0.192845109531051 0.685514800196843 0.862435324818698
O1_0 O 0.065007054828096 1.150199496890705 0.861526544756437
O2_0 O 0.229968995693894 1.248474492247734 0.736557315792036
C6_0 C -0.001739460232289 1.231774513684902 0.646341380186933
C7_0 C 0.029286762653575 1.267226896073330 0.540943794047585
C11_0 C -0.126523703040805 1.262405384398121 0.656320450309240
H7_0 H 0.127290507632895 1.245304968354565 0.533962553733029
C8_0 C -0.066458572408907 1.333759498945992 0.444698627843694
C10_0 C -0.221683696289165 1.328137269101983 0.559238096640345
H11_0 H -0.148361007031229 1.236445767729423 0.738724360355969
H8_0 H -0.042217366410850 1.363569130247671 0.362246605249474
C9_0 C -0.192119098278327 1.363932757573364 0.453472489293043
H10_0 H -0.319223313992646 1.351375127952718 0.566925072290239
H9_0 H -0.265973163347983 1.417073737443347 0.377431532081185
O1_1 O 0.381213216414401 0.736021805182554 0.753253874158530
S1_1 S 0.500457697422520 0.631122450925313 0.785035475655903
N3_1 N 0.456847940412566 0.455761157910520 0.809353495968353
O2_1 O 0.593742756299578 0.633241475209143 0.876515683319908
C6_1 C 0.571089865316461 0.718567348044187 0.659059771047442
C1_1 C 0.540980524030918 0.322766921629275 0.845753922670438
C7_1 C 0.554797383486371 0.653909601290599 0.584943688853214
C11_1 C 0.633315773839357 0.862352408524405 0.631846012408319
N1_1 N 0.482223023488229 0.193123947513628 0.842285042250570
C2_1 C 0.673249907933572 0.300579768357069 0.884308435242689
H7_1 H 0.506115962965763 0.541898873836527 0.607956303764224
C8_1 C 0.600310997294029 0.735487334929612 0.481653174054722
C10_1 C 0.677506497922244 0.943289363099498 0.528204211700934
H11_1 H 0.644948205463610 0.911674791594527 0.690318977055224
H1_1 H 0.384731623192109 0.213345656484061 0.809313339939203
C5_1 C 0.542932656657859 0.043214875029968 0.876524239400383
H2_1 H 0.721378122226551 0.398865411700730 0.891053143371942
C3_1 C 0.738335524276077 0.149255988598063 0.918257700551736
H8_1 H 0.589747024906819 0.685882647961027 0.423288198934509
C9_1 C 0.660127244102764 0.880809341759116 0.452688683513838
H10_1 H 0.724285423194604 1.056611732655758 0.505428743978337
C4_1 C 0.675946142649661 0.020156555662553 0.915210760144938
N2_1 N 0.471911470052046 -0.073256510058859 0.872327209025868
H3_1 H 0.841061586256356 0.129817769826304 0.949840366137994
H9_1 H 0.692964059605216 0.946420032927245 0.370992553166994
H4_1 H 0.726222861399304 -0.098750825513472 0.944423020850442
H5_1 H 0.516212391304186 -0.180769345820062 0.887260279022551
H6_1 H 0.375188607338997 -0.052694551539022 0.842964834357143
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            38                                                  #
# Energy:          -17766.9988755 kJ/mol                               #
# Relative energy: 4.9632851 kJ/mol                                    #
# Density:         1.369311407 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_38
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 8.561608378749108
_cell_length_b 9.023162761544009
_cell_length_c 15.653181814943114
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.580019119925855 0.727333136845680 0.645132165137255
H1_0 H 0.508853472194586 0.730895242276236 0.698694140967730
C1_0 C 0.653381751898801 0.856720751033713 0.621560925428598
C5_0 C 0.585234593546171 0.597747426585206 0.600456014792047
C2_0 C 0.735463267891450 0.855745439907717 0.544134926969324
N3_0 N 0.635124066182394 0.967076527356799 0.680096794302824
C4_0 C 0.670330793162691 0.595035488692143 0.523932285093014
N2_0 N 0.503855738231463 0.480888068375585 0.630832771038671
H2_0 H 0.792854684367961 0.955463997226315 0.521595937664074
C3_0 C 0.741781701026210 0.724742142094699 0.496830707784595
S1_0 S 0.697428212418013 1.129925039791400 0.662391109936896
H4_0 H 0.675059921643268 0.493514214672895 0.486814537824264
H5_0 H 0.460022533692845 0.482168939445902 0.691734224106595
H6_0 H 0.535256198568444 0.379153108892901 0.607649245219096
H3_0 H 0.804237078264877 0.724342088649621 0.436248189666312
O1_0 O 0.642490800477342 1.195027653074552 0.581533210606295
O2_0 O 0.655942121669735 1.217023424648913 0.738874356196249
C6_0 C 0.905554537309840 1.129288014188651 0.659504637449134
C7_0 C 0.982402932628282 1.240202531176737 0.613533314480601
C11_0 C 0.988002753387948 1.024110128961432 0.707009322745987
H7_0 H 0.916200515911577 1.319404925635854 0.575628578699965
C8_0 C 1.145115475420251 1.246801673705562 0.616569277706068
C10_0 C 1.150669378845395 1.030272146415331 0.708334925338709
H11_0 H 0.925635625121515 0.938154622908102 0.741894125713458
H8_0 H 1.205947774402605 1.332188439805564 0.580585370650835
C9_0 C 1.228706919335369 1.141879780226684 0.663562070342355
H10_0 H 1.216395039856904 0.946329651195338 0.743003128371565
H9_0 H 1.355788386401355 1.144745422667441 0.663660578742032
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            39                                                  #
# Energy:          -17766.9037247 kJ/mol                               #
# Relative energy: 5.0584359 kJ/mol                                    #
# Density:         1.418501144 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_39
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.078178936847660
_cell_length_b 30.186604748823481
_cell_length_c 8.519550188234019
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.395782682340723
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -1.006834900753041 0.678049793620998 -0.408335523423790
H1_0 H -1.008700359024561 0.648781371225603 -0.471554610493362
C1_0 C -0.874483843620479 0.690682232364671 -0.342663321627659
C5_0 C -1.133804734280666 0.702128051530435 -0.404796813641793
C2_0 C -0.868698588078616 0.732503723814480 -0.271629864352269
N3_0 N -0.768406862313677 0.659035163162317 -0.356681031482890
C4_0 C -1.129397008966663 0.743600698943464 -0.330667165183165
N2_0 N -1.254307688430743 0.685122114624823 -0.476598242354163
H2_0 H -0.765785836179321 0.744737161611627 -0.223041294854759
C3_0 C -0.996379129936072 0.758171072045992 -0.267992534140022
S1_0 S -0.607733579520777 0.666119508398539 -0.285432352502834
H4_0 H -1.227991274987682 0.763862669790648 -0.326928065618632
H5_0 H -1.253845478387808 0.653347127245852 -0.518390436826046
H6_0 H -1.354808862659249 0.696776770476684 -0.441514926288978
H3_0 H -0.991380703876075 0.791011258673524 -0.215396406659278
O1_0 O -0.525825398157396 0.625257689266955 -0.322084062001467
O2_0 O -0.534515333445216 0.707126545787147 -0.336608105928948
C6_0 C -0.619915810848484 0.668111735758198 -0.076977498958693
C7_0 C -0.513431578023197 0.691443763665548 0.008397101336445
C11_0 C -0.731464659892926 0.644468644772347 -0.002155005842692
H7_0 H -0.429222567979255 0.710247244415900 -0.052869878165082
C8_0 C -0.518730220518953 0.690528540439880 0.171903548466435
C10_0 C -0.736423000104139 0.644232235553965 0.161205037493424
H11_0 H -0.813780175964135 0.626782051461526 -0.071183491207833
H8_0 H -0.437994988466812 0.708867256199126 0.240830102454316
C9_0 C -0.629925972266435 0.667163831393099 0.247884589894051
H10_0 H -0.824481330875484 0.626732522716174 0.221157595487860
H9_0 H -0.635798494993229 0.667458153707714 0.375429910630783
O2_1 O -1.035806670357732 0.614943415684259 -0.631868927668736
S1_1 S -1.124535815680897 0.576509329218835 -0.683274079611904
N3_1 N -1.287176652114646 0.586584095261205 -0.627350063159694
O1_1 O -1.065491287892996 0.533478022762945 -0.632001100559210
C6_1 C -1.116509881085326 0.577599596695642 -0.892317901933913
C1_1 C -1.400392685012560 0.557948754166846 -0.655221133571726
C7_1 C -1.221327292119971 0.601420839983105 -0.978346905341463
C11_1 C -1.000654764824612 0.555585641088224 -0.966066057056749
N1_1 N -1.525824620790264 0.568810921202502 -0.574433386273711
C2_1 C -1.407158306132822 0.520820246377711 -0.753609645777669
H7_1 H -1.310999823474366 0.618212465959944 -0.918481007160683
C8_1 C -1.210361721633722 0.602794348708537 -1.141437851874521
C10_1 C -0.990140627333035 0.557400615862910 -1.129158906428028
H11_1 H -0.920855177675972 0.537054781422317 -0.896467199809715
H1_1 H -1.517689077939156 0.594210760692326 -0.492879843992113
C5_1 C -1.656222576607925 0.546568872280875 -0.584294794998371
H2_1 H -1.310508371474717 0.510567023702658 -0.818193255771285
C3_1 C -1.538933088377634 0.497104108304023 -0.764999557216353
H8_1 H -1.293897079453415 0.620078039707385 -1.210146718671796
C9_1 C -1.095143431535275 0.580797585625278 -1.216261719650706
H10_1 H -0.902098088088701 0.539893676218567 -1.189155569416103
C4_1 C -1.663936684564121 0.509376697541282 -0.683147461827494
N2_1 N -1.769110605180777 0.560990094912001 -0.496722963191462
H3_1 H -1.543510368292746 0.467878154954461 -0.839982179768587
H9_1 H -1.088844326788453 0.581210157764367 -1.343742926198764
H4_1 H -1.766107083034463 0.490805788797427 -0.690733638704412
H5_1 H -1.869761637877275 0.547232428074141 -0.518503288841614
H6_1 H -1.766957064386371 0.591816191753114 -0.446743062951284
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            40                                                  #
# Energy:          -17766.8444926 kJ/mol                               #
# Relative energy: 5.1176680 kJ/mol                                    #
# Density:         1.43676874 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'2_rank_40
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.284496487811049
_cell_length_b 10.721529416720829
_cell_length_c 23.663528270278508
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 78.101700658198524
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.269977257565218 0.755586060402878 -0.577938499434306
H1_0 H -0.262643484278401 0.849186987077339 -0.589766718849880
C1_0 C -0.400461376382295 0.696388186430142 -0.579617281848873
C5_0 C -0.148682397430922 0.699066018899319 -0.565516053053006
C2_0 C -0.407491917010912 0.567734699134024 -0.569382573722702
N3_0 N -0.503869801553737 0.776236763762097 -0.591753448643359
C4_0 C -0.154230460391427 0.569384209605098 -0.556208387985240
N2_0 N -0.032611813855000 0.770773798481044 -0.562183009875734
H2_0 H -0.509887077919568 0.518973888197959 -0.569090724591375
C3_0 C -0.283396172030973 0.506257104162008 -0.558259424205896
S1_0 S -0.650430067352457 0.729371411453977 -0.609363539141451
H4_0 H -0.058969111931606 0.522472681019954 -0.546131622108135
H5_0 H 0.063617328869163 0.728670984082047 -0.558557614263842
H6_0 H -0.027787591976343 0.863218652584523 -0.573446460846850
H3_0 H -0.288214997135206 0.406195535820032 -0.549878017938167
O1_0 O -0.742458138915161 0.643588589623159 -0.568323325892193
O2_0 O -0.727958261656427 0.843246820931267 -0.621221791450199
C6_0 C -0.602306923276662 0.648799767895628 -0.676556863753671
C7_0 C -0.472598680528746 0.678702875670789 -0.715596232132451
C11_0 C -0.702263135233534 0.562954841773931 -0.690851506399863
H7_0 H -0.397537667401125 0.747444406687470 -0.704025535726368
C8_0 C -0.442125497511164 0.620555650917540 -0.769478024966205
C10_0 C -0.670962272876482 0.505935693188874 -0.744864166158495
H11_0 H -0.804043226573984 0.542517867727674 -0.660288668669027
H8_0 H -0.341639753677591 0.644248640595964 -0.800291783630881
C9_0 C -0.540810273261433 0.534048589061621 -0.784072052306181
H10_0 H -0.749666464564937 0.440939241429168 -0.756814633706557
H9_0 H -0.517712194163980 0.489014443571680 -0.826135901834344
O1_1 O -0.228499851098454 0.987328892373785 -0.625406881383476
S1_1 S -0.154846355522186 1.101436996336646 -0.611149444282139
N3_1 N -0.004440625337166 1.055316205523857 -0.596087517791455
O2_1 O -0.246500490454137 1.179487246179453 -0.566503936235627
C6_1 C -0.115633943720038 1.191196358765227 -0.675923331108257
C1_1 C 0.100737159517883 1.135875849651271 -0.586240637411514
C7_1 C -0.216279864441059 1.282135518719316 -0.684884263889393
C11_1 C 0.008876381022062 1.163967812059426 -0.718294949772924
N1_1 N 0.224467854330250 1.075574888275993 -0.576790100081337
C2_1 C 0.102607828769312 1.266544220312574 -0.586024055412589
H7_1 H -0.313013727427936 1.301518647413980 -0.651464987685597
C8_1 C -0.191831664010289 1.345906090609145 -0.737302277018625
C10_1 C 0.033011715827010 1.229447809796872 -0.770271268659516
H11_1 H 0.085008813722490 1.091837436407717 -0.710732717923300
H1_1 H 0.229266464990288 0.980022741384049 -0.583947252096359
C5_1 C 0.347873782283921 1.133115476995206 -0.566848559814045
H2_1 H 0.006617075618816 1.317834392056525 -0.592485943762183
C3_1 C 0.228622906290547 1.328097953620904 -0.577113002859991
H8_1 H -0.271548759379698 1.414878545681498 -0.745141931373012
C9_1 C -0.067240992556458 1.320078246844712 -0.779875110385956
H10_1 H 0.129636769208561 1.208487439802023 -0.803598231835899
C4_1 C 0.351063274877498 1.264003764872057 -0.567383941412176
N2_1 N 0.458036037039949 1.061134424967608 -0.556544983297979
H3_1 H 0.230876249690950 1.429710748533212 -0.577068622012134
H9_1 H -0.049470388155885 1.369726313895304 -0.820791642200723
H4_1 H 0.448183318860137 1.311420470121758 -0.559352082879948
H5_1 H 0.556528691027797 1.102789821022772 -0.555656763571150
H6_1 H 0.461312030052019 0.967254716130796 -0.564909978297031
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            41                                                  #
# Energy:          -17766.6651329 kJ/mol                               #
# Relative energy: 5.2970277 kJ/mol                                    #
# Density:         1.437429527 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_41
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.277152014051781
_cell_length_b 10.717070367807652
_cell_length_c 12.323634512277090
_cell_angle_alpha 107.296045089005247
_cell_angle_beta 80.386580706249205
_cell_angle_gamma 90.109938535466810
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.142525590216146 0.977533564197483 0.153379546247229
H1_0 H 0.140216224209778 1.078045601133674 0.167808750945400
C1_0 C 0.009499606551510 0.923393597074867 0.171847678793411
C5_0 C 0.275622881272763 0.913544835706127 0.134024173234954
C2_0 C 0.011518717861357 0.792518941412786 0.171499831877889
N3_0 N -0.105235275293040 1.010361322269598 0.190890432332339
C4_0 C 0.278234481371929 0.783062745188201 0.135308028930094
N2_0 N 0.395987874850313 0.978740891743017 0.113629171790608
H2_0 H -0.090843833500740 0.745370767766027 0.183954044997054
C3_0 C 0.146221064003986 0.725291333727414 0.154325227595392
S1_0 S -0.270082402383932 0.975502834476955 0.224648121327054
H4_0 H 0.383215140487557 0.730515647136951 0.119882818853826
H5_0 H 0.495003963205261 0.936977386848410 0.113435984069700
H6_0 H 0.390861532823864 1.078448349660444 0.131078796569794
H3_0 H 0.148490150536730 0.623584691266244 0.154150466786612
O1_0 O -0.357267789301765 1.099270233209740 0.252412325137190
O2_0 O -0.321295111699280 0.865646154077348 0.138104119836648
C6_0 C -0.288666439124887 0.932805172896873 0.355375441886674
C7_0 C -0.202980448545976 0.991527403314023 0.437874344347569
C11_0 C -0.395413857337310 0.846646711022362 0.376088340392487
H7_0 H -0.121439960950806 1.059361662639795 0.420650336986332
C8_0 C -0.224175190295527 0.962769125266723 0.542362741667868
C10_0 C -0.416624178249010 0.819811181131745 0.481384712695887
H11_0 H -0.461498959309739 0.802338553937617 0.310938233056062
H8_0 H -0.157909289306730 1.008734193425079 0.607085271163994
C9_0 C -0.330882043355356 0.877103212775952 0.564277229788861
H10_0 H -0.502051515546315 0.755312767712599 0.499321159923102
H9_0 H -0.348670285390580 0.855676088352842 0.646254643495759
O1_1 O 0.144731318484749 1.240397142057974 0.242121716015533
S1_1 S 0.233914911006439 1.345940463138587 0.217598332232012
N3_1 N 0.397965304623157 1.288454675471815 0.186282588280762
O2_1 O 0.184237733120596 1.400330344292312 0.132552872149219
C6_1 C 0.212020712794693 1.474950538368526 0.350500151795366
C1_1 C 0.513584163353379 1.359362649634663 0.161010412608053
C7_1 C 0.303131313129502 1.477228501512842 0.430352402128074
C11_1 C 0.094625139932515 1.566517703813837 0.376370549163801
N1_1 N 0.645582313423993 1.298198085075907 0.156679904233669
C2_1 C 0.517045999121744 1.481095987709714 0.140635081695817
H7_1 H 0.392064934192828 1.403439568904162 0.409291770247243
C8_1 C 0.276958946142826 1.573740423797725 0.537118209961721
C10_1 C 0.069053071211747 1.661903349189272 0.483506608847891
H11_1 H 0.023018542859808 1.561634960359660 0.313952411451681
H1_1 H 0.641316025497480 1.212642721041783 0.180296361287772
C5_1 C 0.779256322239558 1.345514831577241 0.130823659313239
H2_1 H 0.415050583296438 1.530370099503562 0.140854137397581
C3_1 C 0.652354633884742 1.534330693380866 0.117540101085996
H8_1 H 0.346814684036639 1.575836882883094 0.600329825183125
C9_1 C 0.160391416064398 1.666000091440576 0.563652627364936
H10_1 H -0.023872634942105 1.732023822715366 0.505189899420589
C4_1 C 0.783331806536855 1.468996371039555 0.112412110075547
N2_1 N 0.898308433632187 1.270648749998312 0.122852559152050
H3_1 H 0.656064581206014 1.628876737480866 0.101100375498395
H9_1 H 0.139130382816459 1.740429519930928 0.647275941364215
H4_1 H 0.888617955362715 1.508386107452273 0.091263294625119
H5_1 H 0.998446390312589 1.309692251070573 0.114579327444002
H6_1 H 0.892165034451174 1.185712640014091 0.145200914083918
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            42                                                  #
# Energy:          -17766.2083338 kJ/mol                               #
# Relative energy: 5.7538268 kJ/mol                                    #
# Density:         1.426284403 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_42
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.306119174707925
_cell_length_b 10.601354678927160
_cell_length_c 23.867455254104684
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 99.575313486896349
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.975283438911643 0.915641221521995 -0.825812251649251
H1_0 H -0.984480463494143 0.823347782283118 -0.840863556434437
C1_0 C -0.843942727740164 0.974984384631538 -0.826495999202646
C5_0 C -1.096144976000230 0.972753565710427 -0.812138482400930
C2_0 C -0.834233322495173 1.102996975235272 -0.812268866005871
N3_0 N -0.742271399954988 0.896502240519617 -0.842458753024238
C4_0 C -1.088404235047576 1.102352057188395 -0.799573082958158
N2_0 N -1.214769201281374 0.901306974083496 -0.810781959390353
H2_0 H -0.731151088962163 1.151320407035800 -0.811055301746886
C3_0 C -0.957412632392671 1.164618793974304 -0.799440747116504
S1_0 S -0.594270891187366 0.947061445656071 -0.858744731578079
H4_0 H -1.183332139549646 1.148790211036824 -0.788069579022989
H5_0 H -1.311096245110343 0.945578102949125 -0.808478367231431
H6_0 H -1.220929985262637 0.809843916936984 -0.825194528065709
H3_0 H -0.950067200499823 1.264757926832109 -0.788894669017254
O1_0 O -0.505473235605232 1.028418265827145 -0.816347876811557
O2_0 O -0.516706467897394 0.834033746462278 -0.873772780570878
C6_0 C -0.634704350078218 1.036972099021217 -0.922591508580421
C7_0 C -0.767399782534400 1.021658880569678 -0.958875615437399
C11_0 C -0.525193849047166 1.114091679735783 -0.937563935503750
H7_0 H -0.850880097237717 0.961433039676750 -0.946078158121783
C8_0 C -0.789668584380598 1.082729077003127 -1.011379165784287
C10_0 C -0.548126499563374 1.173456352131563 -0.990325982803243
H11_0 H -0.422773238942454 1.125861105018783 -0.908556351015496
H8_0 H -0.892868214296534 1.072339700203043 -1.040126214610078
C9_0 C -0.679592499769609 1.156874095112507 -1.027442413231426
H10_0 H -0.462744194691100 1.231836152843016 -1.002911783445182
H9_0 H -0.695330370049493 1.202006572555557 -1.068930385542620
O2_1 O -1.018165606045695 0.685942595785338 -0.880258607171554
S1_1 S -1.091694957697703 0.570496446177136 -0.865486321874696
N3_1 N -1.240319193256961 0.618485841953982 -0.847962875363675
O1_1 O -1.002567912851103 0.489220973972160 -0.823130563595127
C6_1 C -1.132892914066645 0.478907543625861 -0.928704001459926
C1_1 C -1.341679617147676 0.537793674967496 -0.833452551519584
C7_1 C -1.192680960957317 0.537310263965126 -0.979749438483556
C11_1 C -1.105077982593186 0.349554424784242 -0.926354091031216
N1_1 N -1.471691144637498 0.596646732028503 -0.829782685694845
C2_1 C -1.333539772056838 0.407828551248600 -0.822984980773542
H7_1 H -1.211297663824614 0.638514217251388 -0.981274540359940
C8_1 C -1.225721161710214 0.464689741337137 -1.028787895655272
C10_1 C -1.139068645900960 0.277870770990661 -0.975723151294431
H11_1 H -1.055730548180164 0.306021401149663 -0.886587612172127
H1_1 H -1.480578324176652 0.690964552246980 -0.841610884592458
C5_1 C -1.592766013701308 0.537791989031546 -0.817488539309353
H2_1 H -1.231812378857437 0.358765632567693 -0.823856876100206
C3_1 C -1.457034589723027 0.344338423315146 -0.811642944140818
H8_1 H -1.270872311365858 0.510184975833100 -1.068753144775634
C9_1 C -1.199620153130614 0.334814908492700 -1.026891061694073
H10_1 H -1.117830927108098 0.176935985248305 -0.973855866555807
C4_1 C -1.586721555056845 0.406682803150774 -0.809051739382494
N2_1 N -1.710822438788715 0.608730877219279 -0.813909985385536
H3_1 H -1.451791761556512 0.242711180692356 -0.804602316919170
H9_1 H -1.224683296019856 0.278716369831578 -1.065438459776154
H4_1 H -1.682506319142757 0.358577692485172 -0.799290562020759
H5_1 H -1.808037617078911 0.563826322459372 -0.813900658497126
H6_1 H -1.716230085208579 0.701906872387066 -0.825653424055953
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            43                                                  #
# Energy:          -17766.0707739 kJ/mol                               #
# Relative energy: 5.8913866 kJ/mol                                    #
# Density:         1.418582862 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_43
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.296095557433905
_cell_length_b 10.701493882229087
_cell_length_c 12.089003193315417
_cell_angle_alpha 86.859370398433072
_cell_angle_beta 76.776669349885736
_cell_angle_gamma 92.322790062303071
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.854460246289549 0.902270289055259 0.855263129174085
H1_0 H 0.855974830165169 0.810100122776659 0.832044849555315
C1_0 C 0.990613264835479 0.962286038946424 0.847423181551255
C5_0 C 0.723515798521962 0.959532638063225 0.874271464112377
C2_0 C 0.994435060623130 1.091536759521298 0.859690018440085
N3_0 N 1.103338780885808 0.883324282632115 0.825948963000103
C4_0 C 0.726850214319467 1.089581217045976 0.885269789606662
N2_0 N 0.598887564478572 0.887830266498291 0.882166290279849
H2_0 H 1.099714854649118 1.141252059466710 0.855440254215831
C3_0 C 0.862129011208101 1.153023304596053 0.877825640958782
S1_0 S 1.270003629712411 0.934643843052988 0.780072566115115
H4_0 H 0.623068299442386 1.136044441862017 0.901902469419880
H5_0 H 0.603324240062001 0.796395221199419 0.860138790844283
H6_0 H 0.504599460855239 0.932035357950704 0.878256952989959
H3_0 H 0.864739099271533 1.253950286203104 0.886571490429019
O1_0 O 1.329037775488525 1.019484100547781 0.853036299282480
O2_0 O 1.356007490877798 0.822677981459515 0.754894855930207
C6_0 C 1.283881586290071 1.019417774304017 0.646669543208684
C7_0 C 1.192257452496049 0.982609204460266 0.576174750934160
C11_0 C 1.393942063664602 1.115375308082746 0.611172310009177
H7_0 H 1.106866958828574 0.907905599486570 0.606127804243359
C8_0 C 1.213345707248196 1.041496048056884 0.467376520531129
C10_0 C 1.414468740945076 1.172834901431497 0.502107880185509
H11_0 H 1.462442433869955 1.143655558547013 0.668358935570323
H8_0 H 1.142860532517427 1.013105845274186 0.411500094064207
C9_0 C 1.325262698046044 1.135409999098750 0.430024918142279
H10_0 H 1.500671870910113 1.246824455975068 0.472670732099852
H9_0 H 1.343662073482695 1.180520500452513 0.344825869019512
O1_1 O 0.866396708764475 0.680649606155530 0.751312070547523
S1_1 S 0.770080579458914 0.565124330477962 0.775911877531264
N3_1 N 0.606090341497608 0.610782435833325 0.815867105809427
O2_1 O 0.812247223569827 0.470982403525442 0.854743861631204
C6_1 C 0.783883591089453 0.495063014221849 0.644000804439096
C1_1 C 0.485960710709591 0.528635394295329 0.846563288767826
C7_1 C 0.764190451064294 0.365107056319505 0.642987783639774
C11_1 C 0.811682725490489 0.571253088398630 0.542949418624482
N1_1 N 0.354579515749213 0.585088806547637 0.850213079774836
C2_1 C 0.477633608126457 0.399096190606688 0.872692840090156
H7_1 H 0.747713997295651 0.306172474417659 0.721347504958001
C8_1 C 0.769944297719533 0.311709258124841 0.539627563806323
C10_1 C 0.817855046386724 0.516612765622048 0.440125900530062
H11_1 H 0.830407199819500 0.671857457972961 0.545015354072193
H1_1 H 0.361338034772465 0.679365050113129 0.823236794811401
C5_1 C 0.218328331058581 0.524224150378526 0.875923351026314
H2_1 H 0.577873802019550 0.352559704465981 0.876379757015204
C3_1 C 0.340050884749811 0.333490797461171 0.895745587914527
H8_1 H 0.754301773029661 0.210552644969760 0.538531638750515
C9_1 C 0.796299659027534 0.386845131270320 0.438322678873333
H10_1 H 0.840870562632518 0.575583103031002 0.361107279762990
C4_1 C 0.210249452484957 0.393413030589535 0.897476054015056
N2_1 N 0.099437590079071 0.592581987794900 0.879204408773469
H3_1 H 0.334936990445221 0.232159809003398 0.912892536918214
H9_1 H 0.802505974326460 0.343875383454843 0.357971191686825
H4_1 H 0.102407982817653 0.343720251814874 0.918245263085872
H5_1 H 0.108635324460025 0.686642781621857 0.855691426690580
H6_1 H 0.000442291821743 0.546845573188381 0.880549931302932
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            44                                                  #
# Energy:          -17765.6472812 kJ/mol                               #
# Relative energy: 6.3148794 kJ/mol                                    #
# Density:         1.406666375 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_44
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 21.875027346753832
_cell_length_b 9.233947545335946
_cell_length_c 23.310515779031366
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.421604546977404 0.961185866610529 0.778618079990089
H1_0 H -0.468633365167101 0.963590002228951 0.773231199639915
C1_0 C -0.390798183369888 1.090211729693199 0.772856126044251
C5_0 C -0.395574194129601 0.832205973245702 0.793113010229256
C2_0 C -0.327556176533419 1.087864291200597 0.782647100193405
N3_0 N -0.428094852826395 1.202039116310017 0.757854044854977
C4_0 C -0.332276540288815 0.829164536648725 0.803127320614154
N2_0 N -0.432238744035134 0.715792099206906 0.797979470070930
H2_0 H -0.301595358384524 1.187620119907370 0.779875923223683
C3_0 C -0.299637938840333 0.957327350659768 0.797898205296281
S1_0 S -0.401249118875964 1.358112021610016 0.743894415847917
H4_0 H -0.310903902937427 0.727863487263716 0.815648775372327
H5_0 H -0.411758440783471 0.617298669986655 0.802394311448222
H6_0 H -0.475405480789669 0.715967122416900 0.781274863745892
H3_0 H -0.250529373061899 0.955674816324064 0.806056778696166
O1_0 O -0.454065472842974 1.447307845734227 0.726676080050135
O2_0 O -0.363721135255388 1.423985657445036 0.789332604808466
C6_0 C -0.355094210424196 1.341678418165057 0.681401838250075
C7_0 C -0.302594991424822 1.426143923528278 0.675234665887203
C11_0 C -0.374309783229175 1.247105977042494 0.638222193553430
H7_0 H -0.288669295076675 1.499091248453162 0.709435322014461
C8_0 C -0.268499811314836 1.414596498651550 0.624856511937563
C10_0 C -0.339783784128026 1.236236967659107 0.588308997052720
H11_0 H -0.415265688760436 1.181922229825697 0.644110098332599
H8_0 H -0.227399153429776 1.479572981307623 0.619339403811744
C9_0 C -0.286983039050444 1.319248845977796 0.581779400357536
H10_0 H -0.353296574071103 1.161745092101381 0.554489316666921
H9_0 H -0.260091364082411 1.309626139783630 0.542856620215376
H9_1 H -0.483918560444950 0.827376632529892 0.677263788537041
C9_1 C -0.456789419074601 0.837958301920071 0.638337249348194
C8_1 C -0.471359537623409 0.944648239543671 0.598095098929198
C10_1 C -0.408976730189847 0.741279860311359 0.627932046264514
C7_1 C -0.438229730751595 0.954293525116981 0.547086724911981
H8_1 H -0.509586154135584 1.017916532372605 0.605485251949486
C11_1 C -0.375340669246279 0.750672489320825 0.577230210629126
H10_1 H -0.398530055762487 0.656998072271983 0.659071943037774
C6_1 C -0.390373753280467 0.857382921320630 0.537101464281631
H7_1 H -0.449477425970506 1.035436900503516 0.514917033755116
H11_1 H -0.338226178399612 0.675173241638515 0.568776838314606
S1_1 S -0.346687709771493 0.875753657383103 0.472644332124969
N3_1 N -0.319443162183474 0.720894258703793 0.457715247252851
O1_1 O -0.387050475159999 0.939598132216668 0.429028972393957
O2_1 O -0.293468586484520 0.967180929105720 0.486814331488221
C1_1 C -0.356695555852726 0.606835853426481 0.445418991888838
N1_1 N -0.325279109719263 0.478110368264215 0.441286289261939
C2_1 C -0.419969383422048 0.603319980992313 0.436901574671459
H1_1 H -0.279454531271702 0.480040730396840 0.452507261129549
C5_1 C -0.351076684879726 0.348817211567139 0.426668161246071
H2_1 H -0.446052858634232 0.703052803172020 0.438547744869276
C3_1 C -0.447868871377592 0.471107600036853 0.424036296219028
C4_1 C -0.414655803655114 0.344226677026348 0.418411717761114
N2_1 N -0.314406275363113 0.233638981171571 0.420094147322272
H3_1 H -0.497135594679405 0.468020647089626 0.417182982281227
H4_1 H -0.435942501587211 0.242067787514771 0.407128300171386
H5_1 H -0.334856550550123 0.135508075565571 0.415059553710922
H6_1 H -0.269753509606942 0.233843284910621 0.433826703217097
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            45                                                  #
# Energy:          -17765.6210391 kJ/mol                               #
# Relative energy: 6.3411214 kJ/mol                                    #
# Density:         1.466424301 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_45
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 12.504806314726348
_cell_length_b 12.009552043526179
_cell_length_c 7.678098877384548
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 78.312975783567822
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.508759009261871 0.424522621765110 -0.230725771337983
H1_0 H -0.551679401877238 0.451308351814838 -0.107848451817235
C1_0 C -0.398561683804564 0.448994521396532 -0.271909356933593
C5_0 C -0.563151859136856 0.368433161634577 -0.341955708790504
C2_0 C -0.337857287083888 0.405041125893206 -0.430667367247046
N3_0 N -0.364264076176925 0.514809665410482 -0.149277127519002
C4_0 C -0.502952881713323 0.329525601292727 -0.505213420951293
N2_0 N -0.670970730968786 0.353532894008943 -0.291489987762930
H2_0 H -0.251199989994506 0.421892693250951 -0.468014249702146
C3_0 C -0.391284004148644 0.346311587470527 -0.544519046210500
S1_0 S -0.243799505263250 0.567555950247842 -0.197196941792010
H4_0 H -0.546164675702382 0.286934981379194 -0.594605267286805
H5_0 H -0.708309936257015 0.360585999665842 -0.159576281481774
H6_0 H -0.706738932559640 0.300212854147135 -0.366147609836473
H3_0 H -0.343577179938183 0.313390788853526 -0.668417511252866
O1_0 O -0.209178715042759 0.605156802343438 -0.380896407869801
O2_0 O -0.241782341105438 0.655247990913105 -0.063099769075898
C6_0 C -0.149635210432499 0.463867953643103 -0.157415545503601
C7_0 C -0.182476681726567 0.380835408586557 -0.030484865417942
C11_0 C -0.041300569520311 0.471629938694686 -0.248897314616256
H7_0 H -0.267553703618255 0.375812888846264 0.037908393039527
C8_0 C -0.105239017893981 0.305021977851464 0.005607074953621
C10_0 C 0.034935906295521 0.395066695094968 -0.212351805127006
H11_0 H -0.017543975550234 0.537013658195686 -0.347151255519242
H8_0 H -0.129813276425264 0.240326719600853 0.105084621434459
C9_0 C 0.003346336483808 0.312044744986340 -0.084870738228567
H10_0 H 0.118930464119391 0.400498210831506 -0.285224522445456
H9_0 H 0.063688579641035 0.253152685672271 -0.056310238141727
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            46                                                  #
# Energy:          -17765.5882834 kJ/mol                               #
# Relative energy: 6.3738771 kJ/mol                                    #
# Density:         1.447353855 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_46
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.699252688253155
_cell_length_b 21.294478435683018
_cell_length_c 9.216640851348302
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.796392751661358
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.873463560129046 0.668943675845329 -1.005358114080676
H1_0 H -0.893788262608078 0.716463047824786 -1.009097363384430
C1_0 C -0.888269079708591 0.638696208870294 -0.876394386374448
C5_0 C -0.846094855150328 0.640633782864079 -1.130444480686140
C2_0 C -0.877760889314358 0.573198647757962 -0.874932600385739
N3_0 N -0.912768224010567 0.679512326221209 -0.769775808409557
C4_0 C -0.833833987141872 0.574881051846167 -1.129565945816662
N2_0 N -0.832770275970255 0.677282030672586 -1.246006181591585
H2_0 H -0.887649552932340 0.547287730954151 -0.775499184743604
C3_0 C -0.851317287670532 0.542762329536503 -1.002454167754106
S1_0 S -0.942100426399936 0.657026246920734 -0.613123100531807
H4_0 H -0.811641744020625 0.550974557397273 -1.227389183266843
H5_0 H -0.823412609468205 0.656069956612285 -1.343578086959220
H6_0 H -0.857440298494349 0.723432285349162 -1.248459855027726
H3_0 H -0.843712246597096 0.491767459972698 -1.001826890335447
O1_0 O -0.855225087852222 0.616353282751355 -0.536097436681735
O2_0 O -0.966945199257146 0.714948915968383 -0.534012170602399
C6_0 C -1.073396631651366 0.614359285347410 -0.630222898767693
C7_0 C -1.091813801080331 0.567465642932857 -0.528940894781455
C11_0 C -1.159270162794625 0.631840762874639 -0.736878732701519
H7_0 H -1.023482087377217 0.554895738302842 -0.446737636745916
C8_0 C -1.198291506265701 0.537743917776699 -0.534829950444449
C10_0 C -1.265399617294766 0.601919301543581 -0.741361184444160
H11_0 H -1.143417364232284 0.668953422738617 -0.813690254731021
H8_0 H -1.213301184521532 0.500669848571498 -0.457425291794987
C9_0 C -1.285150606083132 0.555013000828839 -0.640470696481814
H10_0 H -1.333193656490248 0.615969539727732 -0.823023640857429
H9_0 H -1.368048877977452 0.531713383100735 -0.642989661031505
H10_1 H -1.103064392117953 0.647814212418412 -1.081462097452422
C10_1 C -1.170796749928561 0.655915879926269 -1.167771824737407
C11_1 C -1.276041544746639 0.625548168793779 -1.163270718199725
C9_1 C -1.152078965432217 0.696219224403932 -1.282835381178462
C6_1 C -1.362447809522848 0.636473522691914 -1.274170710426949
H11_1 H -1.291682515787416 0.593623109820726 -1.074879707982858
C8_1 C -1.239023424428887 0.706592103230925 -1.393510143414656
H9_1 H -1.069603698489139 0.719319624967742 -1.287536281243026
S1_1 S -1.493930136293795 0.593875858584645 -1.277809048396487
C7_1 C -1.344878387091457 0.676976499403566 -1.389500166231457
H8_1 H -1.223713633448406 0.737280428106440 -1.484393531380481
N3_1 N -1.509446682317196 0.569581335145767 -1.116756708093028
O1_1 O -1.585375134079883 0.635445707483495 -1.340811397120026
O2_1 O -1.477565831816827 0.537432582688446 -1.365027421611307
H7_1 H -1.412798984706237 0.684506145234703 -1.475738175389706
C1_1 C -1.539748867846666 0.610407082719562 -1.013199339698634
N1_1 N -1.560286944328060 0.581628167414625 -0.883348272883007
C2_1 C -1.551407469791484 0.675841050823279 -1.020389497360313
H1_1 H -1.547445917655496 0.533775862550164 -0.879295627851402
C5_1 C -1.595885775216974 0.612695836210201 -0.764481857226809
H2_1 H -1.535827819203553 0.699993582963096 -1.120282507913042
C3_1 C -1.586295368215696 0.708610457605985 -0.900601711231681
C4_1 C -1.609485054691710 0.678218507235092 -0.773689720588705
N2_1 N -1.617240034033496 0.579420331456606 -0.647126076082210
H3_1 H -1.595872563734884 0.759505461550090 -0.906057189035974
H4_1 H -1.639731033712214 0.703128201280524 -0.681518114192290
H5_1 H -1.633058297623661 0.602742544017111 -0.554526433147134
H6_1 H -1.589972229939117 0.533723650708680 -0.636479686561303
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            47                                                  #
# Energy:          -17765.5332806 kJ/mol                               #
# Relative energy: 6.4288800 kJ/mol                                    #
# Density:         1.525460246 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_47
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 9.118218260781886
_cell_length_b 10.594611042304747
_cell_length_c 22.472588855659769
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.654681451365633 0.964099671480053 0.038591606571131
H1_0 H 0.691825863356653 0.903593636176472 0.006078642758661
C1_0 C 0.536491366295508 0.926432581391531 0.072796388318149
C5_0 C 0.724270200981495 1.078001990216371 0.043499519260924
C2_0 C 0.483927167024933 1.012660152969021 0.114706344094852
N3_0 N 0.488364457391109 0.808691461598052 0.058791822296674
C4_0 C 0.671314955868750 1.164247991908821 0.085798337006715
N2_0 N 0.838756906957951 1.100106448955346 0.007637498107682
H2_0 H 0.388028942302921 0.988594695163332 0.140656893169561
C3_0 C 0.552068833311352 1.129865368855414 0.120179408561878
S1_0 S 0.375241082333306 0.730371341861459 0.098660953499371
H4_0 H 0.724433762665541 1.255266584071300 0.090285981780677
H5_0 H 0.867651652948735 1.034300818984597 -0.023158456014279
H6_0 H 0.902544770925449 1.178308690651625 0.015350519066043
H3_0 H 0.507740150767613 1.196464192067815 0.152339571218729
O1_0 O 0.264576524277251 0.805421625264916 0.129921990923655
O2_0 O 0.319692176203974 0.629237264229752 0.059934426622469
C6_0 C 0.485836416518913 0.654876702155299 0.153957220753114
C7_0 C 0.513203700410382 0.525280979220214 0.151222035798105
C11_0 C 0.550442694663553 0.729540675047598 0.198204577767934
H7_0 H 0.458694640128915 0.467396965558313 0.117978563668722
C8_0 C 0.609310842128667 0.471050217396987 0.192281926620418
C10_0 C 0.646661877092710 0.674423340055534 0.238772994861036
H11_0 H 0.526582362499539 0.830071760152053 0.200627478854561
H8_0 H 0.631947354944172 0.370228588023899 0.190334341084661
C9_0 C 0.677250716056323 0.545311111256998 0.235478005139949
H10_0 H 0.697280146814586 0.731793896877016 0.273386179050838
H9_0 H 0.753728071974545 0.502771121799418 0.266852099672285
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            48                                                  #
# Energy:          -17765.4071079 kJ/mol                               #
# Relative energy: 6.5550527 kJ/mol                                    #
# Density:         1.409967327 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_48
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.308907489323659
_cell_length_b 9.111706061215278
_cell_length_c 23.575733876231357
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 104.796388614315035
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.172250648922445 0.468162109116073 0.217472343941077
H1_0 H -0.190423035406520 0.472574312857621 0.172277405625482
C1_0 C -0.185587384052974 0.594905762953030 0.247015999394156
C5_0 C -0.134776193205571 0.336392773476828 0.243328527606010
C2_0 C -0.153558217946139 0.589097671176233 0.308421373438852
N3_0 N -0.233046390980455 0.707927398186048 0.210443401656704
C4_0 C -0.104222831039523 0.329575515819232 0.304880978099230
N2_0 N -0.128966940900361 0.220701248319070 0.209001636563020
H2_0 H -0.159649521924969 0.687154286560866 0.333589538868037
C3_0 C -0.113960398781040 0.455813916644874 0.336076068925055
S1_0 S -0.247706417809665 0.868030218612239 0.234505592148585
H4_0 H -0.073895266079264 0.225980680101831 0.326302264329070
H5_0 H -0.167450372185562 0.222978655639751 0.164814411791361
H6_0 H -0.116507184010286 0.119867473903259 0.228404655130403
H3_0 H -0.090629833379536 0.449902384109473 0.383837278896516
O1_0 O -0.134308149581019 0.933577378627341 0.270411370157853
O2_0 O -0.308796662339594 0.955471983822751 0.182642174606102
C6_0 C -0.354084175811603 0.864343995975794 0.278985965936565
C7_0 C -0.348530313221598 0.976378746008849 0.320069152557000
C11_0 C -0.444366602458445 0.756204697352931 0.270275738679695
H7_0 H -0.276987200970580 1.059136553914073 0.326221234140290
C8_0 C -0.435551719802028 0.980379017147728 0.352673757802390
C10_0 C -0.530250828657489 0.760185621997827 0.303475297542094
H11_0 H -0.446923779704974 0.669546305559159 0.238210610288060
H8_0 H -0.432166482501806 1.066638951053320 0.385065840395192
C9_0 C -0.525937463701221 0.872274940792967 0.344360673562805
H10_0 H -0.599391360895914 0.674622708814148 0.298225305903455
H9_0 H -0.592526754746653 0.873203378891907 0.370518938447411
O1_1 O -0.189119793529098 0.434410646667988 0.099420051396507
S1_1 S -0.247118487440772 0.345308061585159 0.047605572861982
N3_1 N -0.269001265161986 0.188603951734891 0.072601308757963
O2_1 O -0.355856738476057 0.413558382768335 0.008744581341575
C6_1 C -0.135797057254499 0.323963073834943 0.006627128746513
C1_1 C -0.311308445152600 0.073841615054846 0.036224270391792
C7_1 C -0.140786198099808 0.414202990292439 -0.041719003224165
C11_1 C -0.042343343972887 0.221103522419828 0.025136342171688
N1_1 N -0.320754642181535 -0.053539500952115 0.066073379355495
C2_1 C -0.343434766093400 0.066831550918328 -0.025246723150132
H7_1 H -0.214250811638913 0.493882322151512 -0.054948791117841
C8_1 C -0.049548895682203 0.402279031198461 -0.071536910967638
C10_1 C 0.047597885733331 0.208602784523368 -0.005470953897591
H11_1 H -0.040752363726103 0.152146176345301 0.063021418629892
H1_1 H -0.303950439077439 -0.045856204882886 0.111453772175870
C5_1 C -0.359538011900003 -0.184967875382033 0.040431657021155
H2_1 H -0.340903942457196 0.165226077034445 -0.050763375647472
C3_1 C -0.381835867529895 -0.067123679597876 -0.052602387262502
H8_1 H -0.050122012925780 0.474893189415341 -0.108305926808734
C9_1 C 0.044249422889433 0.299607115592567 -0.053515487201355
H10_1 H 0.120917195325807 0.128760175168991 0.008567768815937
C4_1 C -0.389551371553831 -0.193586484280900 -0.021036611882937
N2_1 N -0.368300600710818 -0.298751314704785 0.075561135687431
H3_1 H -0.407254982878853 -0.072371881218759 -0.100376507039196
H9_1 H 0.115630293191374 0.292764534453317 -0.076778834426296
H4_1 H -0.420085747904152 -0.297579676529501 -0.042074035507369
H5_1 H -0.326835436700839 -0.295064888360450 0.119638879446133
H6_1 H -0.380886969980146 -0.399467760441202 0.056152403634674
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            49                                                  #
# Energy:          -17765.2902722 kJ/mol                               #
# Relative energy: 6.6718884 kJ/mol                                    #
# Density:         1.443424926 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_49
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.557039648655300
_cell_length_b 9.070000630030917
_cell_length_c 29.567342153648429
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.844345031606181
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.566992650681271 0.623445740363244 -0.940827424738900
H1_0 H -0.498477718192796 0.624828674765648 -0.969978822008026
C1_0 C -0.642637101870424 0.491965222779116 -0.931452675141931
C5_0 C -0.579928392929789 0.747251483328271 -0.914320479568133
C2_0 C -0.744733519258462 0.488369221320348 -0.893805385952794
N3_0 N -0.606785365078112 0.382557428338144 -0.961353949177107
C4_0 C -0.680986186897364 0.742215845558703 -0.876280191330496
N2_0 N -0.494186086757995 0.865689209871860 -0.925146076044687
H2_0 H -0.806248049784347 0.387332760908323 -0.885437664371612
C3_0 C -0.762066381520575 0.613707131384448 -0.866812216528833
S1_0 S -0.660699420655707 0.217474722097365 -0.950332983755808
H4_0 H -0.692090926109826 0.839645595106422 -0.855198492667234
H5_0 H -0.448891385696136 0.875738545390039 -0.957430064821674
H6_0 H -0.517913493495238 0.961149326757585 -0.908217829098762
H3_0 H -0.840349667474054 0.609872148804009 -0.837302657067919
O1_0 O -0.586515337906771 0.125334877319489 -0.985389615132608
O2_0 O -0.631421327967135 0.168858282320803 -0.903911047902102
C6_0 C -0.865965901749451 0.204473039537619 -0.958983910046581
C7_0 C -0.935546727618551 0.295771162970529 -0.990822478975685
C11_0 C -0.952426057832554 0.096664117038467 -0.935876247003577
H7_0 H -0.865899304121236 0.379220010431733 -1.008386310301450
C8_0 C -1.093965693995650 0.278672468245573 -0.999488440271462
C10_0 C -1.111086573652294 0.081002416459447 -0.944705860074948
H11_0 H -0.895635302285983 0.026465657823320 -0.911311057188719
H8_0 H -1.148236044055328 0.349245775667976 -1.024448931059176
C9_0 C -1.182031430267928 0.171556386433515 -0.976524528013624
H10_0 H -1.179995749019847 -0.001766231325103 -0.926569170187270
H9_0 H -1.305652045629365 0.157609779777037 -0.983394500387908
C4_1 C -0.296108565516064 0.426525559480331 -0.866656507303776
C5_1 C -0.397652906519538 0.433712702287743 -0.828711821390285
C3_1 C -0.213121729322706 0.552354528426227 -0.878751956272885
H4_1 H -0.286207156524809 0.324197948467392 -0.885585744081146
N1_1 N -0.410044254470668 0.564656585359264 -0.806273217602276
N2_1 N -0.483940688946902 0.319796755825112 -0.813422058272275
C2_1 C -0.226669799155857 0.684512927945522 -0.854695339026241
H3_1 H -0.133492581982012 0.547633624595659 -0.907955776571745
H1_1 H -0.490668483293030 0.570747756500881 -0.779723225920470
C1_1 C -0.328199083603564 0.690800874407934 -0.816957513406962
H5_1 H -0.461601272827311 0.218891758765421 -0.827325247284109
H6_1 H -0.537722367072080 0.322342250289666 -0.782248579981637
H2_1 H -0.160864611982842 0.781418985287886 -0.864997319179102
N3_1 N -0.357754654931433 0.803024521329308 -0.787385970766706
S1_1 S -0.299164596664753 0.966460827432670 -0.796560568212228
O1_1 O -0.346658468434738 1.028442931374068 -0.840145840988298
O2_1 O -0.350733172893867 1.052980911416149 -0.756708926126339
C6_1 C -0.091058847242306 0.972944906242192 -0.795589917104711
C7_1 C -0.009342105465543 0.868493939733964 -0.770688107319863
C11_1 C -0.013996624564178 1.088325435556651 -0.817975191069819
H7_1 H -0.071923559716106 0.779059688027774 -0.753776367770042
C8_1 C 0.152704738543204 0.879845794406985 -0.768193715712341
C10_1 C 0.147993834880985 1.099646974186074 -0.814908622953990
H11_1 H -0.080247037710781 1.167328059806509 -0.837588958949260
H8_1 H 0.218253165102513 0.796746303748196 -0.749951576851428
C9_1 C 0.230702902038066 0.995576068137779 -0.790146477624811
H10_1 H 0.210769312616596 1.187270140607839 -0.832640998686622
H9_1 H 0.357392595113374 1.003089709239932 -0.788675511467400
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            50                                                  #
# Energy:          -17765.2209768 kJ/mol                               #
# Relative energy: 6.7411838 kJ/mol                                    #
# Density:         1.427484571 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_50
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.322408214112530
_cell_length_b 11.869341685817716
_cell_length_c 21.011819650061742
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 93.770033513374386
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.874942274739481 0.093710357522051 -0.328183101991165
H1_0 H -0.880290519291810 0.014177981918807 -0.349220330665839
C1_0 C -0.740046618278842 0.131954453500750 -0.308172135347812
C5_0 C -1.000671174761036 0.144959247191946 -0.315117813402641
C2_0 C -0.731185913739546 0.233300725121727 -0.274085448588773
N3_0 N -0.633437762691417 0.061520632722292 -0.324874899248427
C4_0 C -0.992739187098074 0.244535575980408 -0.278636664413458
N2_0 N -1.124225596566260 0.097091722304887 -0.337508794544325
H2_0 H -0.627370354765552 0.268997205135499 -0.259147398904365
C3_0 C -0.858348104110913 0.287033411089572 -0.259335763682626
S1_0 S -0.479604484408143 0.062505398453247 -0.287698724023339
H4_0 H -1.091194442556941 0.284314787359104 -0.265136135291658
H5_0 H -1.126447924231133 0.021378018842464 -0.361141513674327
H6_0 H -1.218591112402712 0.126033071188701 -0.321439030469451
H3_0 H -0.850364663496057 0.364168667965997 -0.231262250924924
O1_0 O -0.403113586582367 -0.036460101555903 -0.310936041012320
O2_0 O -0.398999115193267 0.169050970686697 -0.290885043604760
C6_0 C -0.511176297031543 0.037292317970836 -0.206389297984009
C7_0 C -0.471513642155140 0.115885876410381 -0.159178450806847
C11_0 C -0.584252435031767 -0.061736043732954 -0.192552781095804
H7_0 H -0.413830747694793 0.191922735429032 -0.171076094892449
C8_0 C -0.507139771614234 0.094671460588493 -0.096769715586669
C10_0 C -0.618789546445662 -0.081659615487755 -0.130211638691703
H11_0 H -0.613457810497645 -0.122354934348221 -0.230003632880698
H8_0 H -0.477550514945586 0.155172090549055 -0.059255427663435
C9_0 C -0.580942474237486 -0.003238561088762 -0.082462197144599
H10_0 H -0.675980212735062 -0.158380491882796 -0.119202655796115
H9_0 H -0.609049547356446 -0.018803321331673 -0.033796362306258
O1_1 O -0.899329445112116 -0.125524720211353 -0.368134185094874
S1_1 S -0.986575270548027 -0.167985314419686 -0.424229624559869
N3_1 N -1.146209254228533 -0.128066215937546 -0.413583927677589
O2_1 O -0.932614361020491 -0.137470671515653 -0.486207621758490
C6_1 C -0.975814959436147 -0.317721516191406 -0.418142388935396
C1_1 C -1.258722003974448 -0.151058029521233 -0.455855135923812
C7_1 C -1.054692406444542 -0.374253451049113 -0.373821706836281
C11_1 C -0.877459221534943 -0.374732437128669 -0.453827680995806
N1_1 N -1.388040598292760 -0.114090781047469 -0.435376531383552
C2_1 C -1.261457272359457 -0.206227124459098 -0.514885624113181
H7_1 H -1.132571857386766 -0.328978962420731 -0.347224496056075
C8_1 C -1.030846928682380 -0.488928310736713 -0.363867583515492
C10_1 C -0.855851247941612 -0.489719794004448 -0.443871330745656
H11_1 H -0.819656949858838 -0.328914505077502 -0.488961434708452
H1_1 H -1.386563788552217 -0.079473329742963 -0.389981989392759
C5_1 C -1.517769546965144 -0.124571899372231 -0.469080649127408
H2_1 H -1.161221639452999 -0.233813448314918 -0.533188162457025
C3_1 C -1.392865463717065 -0.220322614427669 -0.549722862163643
H8_1 H -1.090576172299308 -0.533481572717638 -0.328930595244491
C9_1 C -0.931239399989220 -0.546418877986906 -0.398522838100257
H10_1 H -0.781017358353892 -0.535690282392617 -0.471862174254315
C4_1 C -1.520861458405700 -0.180191851111001 -0.528286544212929
N2_1 N -1.634046409114997 -0.082075336315547 -0.443790716460025
H3_1 H -1.395122408350805 -0.262897817880044 -0.595669288934705
H9_1 H -0.913434404461319 -0.635936910472883 -0.390119908022688
H4_1 H -1.622464505090220 -0.187611573487930 -0.556387912195147
H5_1 H -1.733598229376650 -0.095888851146813 -0.465723071495819
H6_1 H -1.629545324104765 -0.039979461335138 -0.400945009655522
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            51                                                  #
# Energy:          -17765.0175657 kJ/mol                               #
# Relative energy: 6.9445948 kJ/mol                                    #
# Density:         1.384956504 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_51
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'A b a 2'
_symmetry_Int_Tables_number 41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/2,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 10.594941007109123
_cell_length_b 24.140734903215552
_cell_length_c 9.348971537497345
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.407611344513017 -0.082994189095786 0.924840419275541
H1_0 H -0.314368580505543 -0.096181316990601 0.922581979297474
C1_0 C -0.465858386307005 -0.081317799008300 1.056295832275577
C5_0 C -0.466404973967077 -0.072658544088515 0.797695180825055
C2_0 C -0.594521457223752 -0.068514444200598 1.059633477920947
N3_0 N -0.386451670316394 -0.093574385977179 1.166602544508798
C4_0 C -0.596724870360435 -0.061570172770462 0.800138660266879
N2_0 N -0.397080187963020 -0.073278999405768 0.677987566200873
H2_0 H -0.641579893044563 -0.065040521000836 1.162176033922453
C3_0 C -0.658150935522688 -0.059417823534421 0.930787634300160
S1_0 S -0.441256130135534 -0.113270389774647 1.316386319109694
H4_0 H -0.644708277580176 -0.053349430167726 0.699822507230215
H5_0 H -0.441773171144847 -0.070024899889785 0.581626144910700
H6_0 H -0.302308134184566 -0.082405704095479 0.677451052718684
H3_0 H -0.758880655989717 -0.050136106777785 0.932540633501962
O1_0 O -0.330602942083520 -0.130550457666999 1.401458990737826
O2_0 O -0.523806906024776 -0.073725791295460 1.391503669741428
C6_0 C -0.531814782319151 -0.174364909670841 1.284034810840155
C7_0 C -0.490512192373809 -0.212033904218322 1.180561202432035
C11_0 C -0.637891044404716 -0.185289433192461 1.368225645868665
H7_0 H -0.408758937502078 -0.202606319946453 1.114497397601909
C8_0 C -0.555339039526184 -0.261779727931154 1.163462921677555
C10_0 C -0.701886368273414 -0.235318536511654 1.350154679888124
H11_0 H -0.669619013321467 -0.154966954585895 1.446445978206984
H8_0 H -0.524313539753410 -0.291477521121181 1.083311206070937
C9_0 C -0.660130516151336 -0.273547791641486 1.248600493994383
H10_0 H -0.784404810475330 -0.244507790935326 1.415336312799952
H9_0 H -0.709703975230491 -0.312641923587587 1.235884565875032
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            52                                                  #
# Energy:          -17764.8173295 kJ/mol                               #
# Relative energy: 7.1448310 kJ/mol                                    #
# Density:         1.422107214 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_52
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.296510634491341
_cell_length_b 23.648880703780112
_cell_length_c 10.592203444015940
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.056685588931600
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.053220707565359 0.167380956866643 0.905271673877827
H1_0 H -0.055714427927022 0.155830977438421 0.810758637561735
C1_0 C 0.077236982058218 0.163266993829187 0.966354595434538
C5_0 C -0.180488613579670 0.180508748050186 0.961790259291608
C2_0 C 0.078329866936013 0.173083522999539 1.096605062588096
N3_0 N 0.186228758041909 0.149367444130687 0.886549476742919
C4_0 C -0.180123381185229 0.189832776375258 1.092854493552663
N2_0 N -0.298556628238922 0.183533273463150 0.889193523283155
H2_0 H 0.179148708663066 0.171380241030526 1.147854657256240
C3_0 C -0.050975520408833 0.185798064207584 1.157625428366930
S1_0 S 0.343920694151855 0.133810958092201 0.934289898978569
H4_0 H -0.280434691187124 0.200743190328311 1.139191831070447
H5_0 H -0.396320209203768 0.186622273361658 0.932390406062147
H6_0 H -0.298289937170260 0.171829243549804 0.796044430087643
H3_0 H -0.050670583830087 0.192819976260752 1.259374928176022
O1_0 O 0.423343842015512 0.119110131125876 0.818540300100683
O2_0 O 0.413276298999352 0.177245972759697 1.013434113063139
C6_0 C 0.334986638984636 0.071248891571699 1.027529989322376
C7_0 C 0.366299560698449 0.074127423364796 1.156155521489276
C11_0 C 0.297475394994866 0.020027199169164 0.970593093793681
H7_0 H 0.397933729076268 0.114086988597311 1.198398118966385
C8_0 C 0.358692101908250 0.025061153464499 1.228740574493301
C10_0 C 0.291048761333147 -0.028698759217302 1.044025352978192
H11_0 H 0.275683976456534 0.018138334437664 0.869875948103424
H8_0 H 0.382494821521379 0.027335278673359 1.329198600442198
C9_0 C 0.321093153125459 -0.026325443098730 1.173226452045785
H10_0 H 0.263834783307879 -0.068821151587726 0.999663662189745
H9_0 H 0.316858928275033 -0.064666091930867 1.229811277028202
O1_1 O -0.079970583560830 0.125348813291194 0.665747020983211
S1_1 S -0.163373250561704 0.140422450382709 0.552257614896472
N3_1 N -0.320378256857255 0.154227330490035 0.602008543433452
O2_1 O -0.094989308247879 0.184377439092053 0.474071483766787
C6_1 C -0.169912476431058 0.077476295680393 0.459681145009597
C1_1 C -0.430216773566864 0.170514235745594 0.525122024693827
C7_1 C -0.049285644665887 0.063689945511839 0.387115219551926
C11_1 C -0.286674543678645 0.040654234382529 0.468727751160322
N1_1 N -0.560312493561268 0.171992141459267 0.587231904748122
C2_1 C -0.429745709643290 0.184749139324989 0.397050987574114
H7_1 H 0.040583931878007 0.093017151719257 0.380467434451160
C8_1 C -0.044720462805233 0.011643935135781 0.325834575356562
C10_1 C -0.281419331648287 -0.011141908038755 0.405869464379586
H11_1 H -0.379431921497966 0.052500478767705 0.525386508317066
H1_1 H -0.561288456177493 0.156909038910115 0.679550101808981
C5_1 C -0.687984094205482 0.187251215258114 0.533498172264866
H2_1 H -0.328755144140307 0.184977318303076 0.346102671848037
C3_1 C -0.559318350512463 0.199988865287112 0.339149805992686
H8_1 H 0.049638854342376 0.000013900036959 0.270957534694437
C9_1 C -0.159967376556981 -0.025984538016526 0.336138081265990
H10_1 H -0.372042124286911 -0.040227213031684 0.410975216252352
C4_1 C -0.688246891741996 0.201454719093115 0.404510566729685
N2_1 N -0.805089607656865 0.188127735743289 0.607136093953266
H3_1 H -0.558932165570955 0.211201713595549 0.239251276926974
H9_1 H -0.154285451974055 -0.066933541390776 0.289652660561550
H4_1 H -0.788200817384893 0.214743293555239 0.360495792208231
H5_1 H -0.903090832220476 0.193272477072850 0.565431872248090
H6_1 H -0.803746385069264 0.173181558663392 0.698182161284770
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            53                                                  #
# Energy:          -17764.6298512 kJ/mol                               #
# Relative energy: 7.3323094 kJ/mol                                    #
# Density:         1.439929392 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_53
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.384883054127318
_cell_length_b 9.622468764661335
_cell_length_c 13.279076151112523
_cell_angle_alpha 83.818694534580530
_cell_angle_beta 105.285985807375724
_cell_angle_gamma 90.977808629516161
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.355887757866810 0.425043924991104 0.814599125167023
H1_0 H 0.333712401417184 0.335742920303315 0.775778252671632
C1_0 C 0.492746826351307 0.484391694716093 0.822643262164022
C5_0 C 0.248664190641364 0.475429745606070 0.853752031306403
C2_0 C 0.523016332237961 0.604774711814984 0.874497324320714
N3_0 N 0.578620755225216 0.412643577113564 0.777324703861925
C4_0 C 0.279129414908868 0.596119750832080 0.906102374407685
N2_0 N 0.121019730945841 0.405988755976029 0.841577692193373
H2_0 H 0.631047462847759 0.651501764023036 0.885170225285795
C3_0 C 0.415280930551298 0.658474527435595 0.915263712794984
S1_0 S 0.732896212912859 0.468101226196211 0.760863455960891
H4_0 H 0.197421493076301 0.633771261226166 0.941495530747907
H5_0 H 0.032396576519799 0.452494587701861 0.855953587649968
H6_0 H 0.101005893045671 0.317470792874442 0.803657993703889
H3_0 H 0.438274217815385 0.752227989629142 0.955733088716286
O1_0 O 0.834604454440515 0.516677789160391 0.854950324202853
O2_0 O 0.791034265646537 0.355016910532977 0.715979043687080
C6_0 C 0.695208831608740 0.611973597759756 0.660979759795207
C7_0 C 0.705269995665442 0.748992195589423 0.687299623470972
C11_0 C 0.650079145141773 0.584186765276553 0.556147106472161
H7_0 H 0.744102669991829 0.769230774272479 0.768826825106015
C8_0 C 0.667561118401332 0.859255211527268 0.607348568548507
C10_0 C 0.612547167874188 0.694835385871990 0.477032929589049
H11_0 H 0.644613122559321 0.476606801248435 0.537661090925990
H8_0 H 0.675460978541293 0.966598418399093 0.627142311223182
C9_0 C 0.621065228566794 0.832397771546086 0.502651952595716
H10_0 H 0.576295455407590 0.674248708334598 0.395265866636543
H9_0 H 0.593711608651553 0.918515385678354 0.440425161183937
O1_1 O 0.284856958773459 0.177889049080914 0.718254661627391
S1_1 S 0.225389911927871 0.056914969141515 0.771467596614662
N3_1 N 0.070898519962705 0.108180763185112 0.782716676181129
O2_1 O 0.329124702423639 -0.003079326213880 0.870126004700223
C6_1 C 0.192089538829454 -0.075880348465871 0.684189506487335
C1_1 C -0.014139647300344 0.027674599469851 0.833502092560590
C7_1 C 0.050409248324461 -0.098091404114347 0.621985654675775
C11_1 C 0.313025838678233 -0.153368250694500 0.677072297808328
N1_1 N -0.148276256031858 0.089809828438713 0.826181845024429
C2_1 C 0.014643934326082 -0.104794746257053 0.889908272304945
H7_1 H -0.042317562630768 -0.035855130822553 0.627278606927940
C8_1 C 0.029559127825413 -0.199303715091625 0.551813188894711
C10_1 C 0.291214105419079 -0.253362068349786 0.606197916248039
H11_1 H 0.422800725761472 -0.136190863279486 0.726660549970441
H1_1 H -0.168746420388151 0.187566283649045 0.782984572641680
C5_1 C -0.253243201000831 0.033015458344734 0.872190605265997
H2_1 H 0.119602926942194 -0.155659353430223 0.897588996075588
C3_1 C -0.090141038235843 -0.165079348053568 0.937960168728255
H8_1 H -0.080707873318297 -0.216367723319800 0.502674384174168
C9_1 C 0.149718987490120 -0.276343137278373 0.543421471542630
H10_1 H 0.385610219592460 -0.313092781110886 0.600293562187427
C4_1 C -0.223366499093526 -0.098896441317621 0.930406845090830
N2_1 N -0.378121968617982 0.106711713953096 0.859008935576339
H3_1 H -0.067378765771422 -0.267345487012696 0.983058323970867
H9_1 H 0.133199735854216 -0.353245722314903 0.487028313600267
H4_1 H -0.301875199876805 -0.142657870176050 0.971838941047047
H5_1 H -0.466397756085438 0.060511014095918 0.879828337598956
H6_1 H -0.395072583854127 0.204503732397244 0.818147509607604
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            54                                                  #
# Energy:          -17764.3317931 kJ/mol                               #
# Relative energy: 7.6303675 kJ/mol                                    #
# Density:         1.520534018 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_54
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.962101332841289
_cell_length_b 7.892286640735366
_cell_length_c 23.160326222930525
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.212946814240340
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.019874723098702 0.283937446734466 -0.046368329513207
H1_0 H -0.063651540044699 0.361081918003661 -0.018560835087616
C1_0 C 0.206354129689895 0.349741629111993 -0.071802890513533
C5_0 C -0.071562579000996 0.128836530915235 -0.059536574538787
C2_0 C 0.310822878039475 0.247247353225352 -0.112195064023755
N3_0 N 0.261114700085889 0.510009622301670 -0.054467760808972
C4_0 C 0.031259217271246 0.028062822427104 -0.100963789604893
N2_0 N -0.253504445701238 0.079229002175542 -0.032398883311455
H2_0 H 0.464145499035296 0.290857250052901 -0.130726110931690
C3_0 C 0.221221070549801 0.088944371444762 -0.126232304008890
S1_0 S 0.462107956336242 0.605824399068112 -0.084024047570475
H4_0 H -0.037080022268183 -0.096699616395824 -0.110573759897548
H5_0 H -0.325279848605556 -0.034219725368565 -0.043243072953293
H6_0 H -0.329548057814611 0.153030131505437 -0.002391097298424
H3_0 H 0.304894826611564 0.010831758169249 -0.157573361746050
O1_0 O 0.495015861288440 0.766797768224508 -0.052545917648928
O2_0 O 0.668940231558953 0.508948099818650 -0.091040050214899
C6_0 C 0.369049298399617 0.663323060263341 -0.155978058635519
C7_0 C 0.524729870959512 0.745469882091282 -0.189918408482533
C11_0 C 0.152213264772398 0.629431944155916 -0.177741736197163
H7_0 H 0.692949517405423 0.771748872499134 -0.172337931785975
C8_0 C 0.462539559416480 0.795144680187633 -0.245959747008453
C10_0 C 0.093357955299499 0.676087594424292 -0.234579779382446
H11_0 H 0.030686896232545 0.568245819469387 -0.150677747594005
H8_0 H 0.582729216817833 0.861946119401909 -0.271876899944023
C9_0 C 0.247110629319279 0.759151912203008 -0.268591357902144
H10_0 H -0.073893402437666 0.647043466046408 -0.252320452547747
H9_0 H 0.199068266142366 0.796136133497013 -0.312659632337908
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            55                                                  #
# Energy:          -17764.3100848 kJ/mol                               #
# Relative energy: 7.6520758 kJ/mol                                    #
# Density:         1.421033002 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_55
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 10.979847812285325
_cell_length_b 11.817494743764801
_cell_length_c 9.201058693675710
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 102.574875395379948
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.152798673775818 0.859871890017469 -0.414024413823433
H1_0 H -0.056280226412084 0.849337308562051 -0.391971255128797
C1_0 C -0.208223386779659 0.843918713806125 -0.294705602868403
C5_0 C -0.217253511048446 0.881513391157600 -0.556032873176832
C2_0 C -0.338669159178532 0.851262555477940 -0.321498590129868
N3_0 N -0.125402757132996 0.822055801555273 -0.164700183465809
C4_0 C -0.347735953101330 0.891445203654495 -0.582131077741845
N2_0 N -0.152823557147042 0.891190114387528 -0.663941468437683
H2_0 H -0.384299187284948 0.840298348600838 -0.229262909486299
C3_0 C -0.406385388452508 0.874861539449159 -0.464992368782065
S1_0 S -0.171362849343501 0.767733560323591 -0.026987916637586
H4_0 H -0.398637858321148 0.910128752825066 -0.694509586728915
H5_0 H -0.202790889510402 0.887354032183149 -0.771192043856853
H6_0 H -0.066198826877609 0.854106492634719 -0.645878451905305
H3_0 H -0.507880232010518 0.879717670541807 -0.485044900128103
O1_0 O -0.058622675113682 0.755908262154727 0.091647898650549
O2_0 O -0.275443566737582 0.826654698447148 0.018334524658650
C6_0 C -0.221318558208510 0.627781460408372 -0.081260825706179
C7_0 C -0.339423468931935 0.590481266839509 -0.070726181529011
C11_0 C -0.137034197226578 0.555986212807726 -0.130022327682830
H7_0 H -0.403124417711136 0.648411950913448 -0.033083415077507
C8_0 C -0.372989164300032 0.478630208211463 -0.108419547523874
C10_0 C -0.171885095596404 0.444903076932828 -0.168711386294242
H11_0 H -0.044885454800353 0.586987554773727 -0.135896469984463
H8_0 H -0.464929346727423 0.448404319802475 -0.100688965321658
C9_0 C -0.290007578834628 0.406526054846852 -0.157809941751064
H10_0 H -0.107103597270577 0.387831974287550 -0.205933087588536
H9_0 H -0.317383787689451 0.319706297645012 -0.188205638077820
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            56                                                  #
# Energy:          -17764.1488602 kJ/mol                               #
# Relative energy: 7.8133003 kJ/mol                                    #
# Density:         1.510822719 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_56
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.745971782842975
_cell_length_b 9.108109572379615
_cell_length_c 10.772268051282751
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 108.010220090863697
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.422686021336978 0.844633818145769 -0.511804571912965
H1_0 H -0.486930781810612 0.804665288304429 -0.593108464690034
C1_0 C -0.354771949804235 0.962917115286285 -0.527452223770984
C5_0 C -0.413791838027119 0.778785236648366 -0.395024325843939
C2_0 C -0.272529861062244 1.019887557784636 -0.414749607705262
N3_0 N -0.381698200098190 1.006902868941119 -0.653834959890583
C4_0 C -0.330668809302923 0.835951794785868 -0.282031256330930
N2_0 N -0.485545119399311 0.664144356233479 -0.395803007151950
H2_0 H -0.220885049981916 1.115704486719377 -0.422535311069913
C3_0 C -0.262427186112096 0.955570714861648 -0.294413003011106
S1_0 S -0.303370169343062 1.120014487235949 -0.706069903358178
H4_0 H -0.322761793586280 0.786248056545347 -0.188303661035997
H5_0 H -0.470057472757048 0.602305426872739 -0.312551337180596
H6_0 H -0.545212779910440 0.631147542272879 -0.481530371638748
H3_0 H -0.199689121818724 1.003743040315634 -0.207590610737605
O1_0 O -0.383219535550797 1.176631975889920 -0.830466167330798
O2_0 O -0.237823882475436 1.230511000375308 -0.612171174801945
C6_0 C -0.194060592791085 1.010013324922267 -0.747236261830544
C7_0 C -0.112842638279204 0.929220066733155 -0.648182635267221
C11_0 C -0.191316964463695 1.003285417870729 -0.875729083426126
H7_0 H -0.115342458917842 0.935804340062919 -0.548112859811140
C8_0 C -0.029660753347205 0.839037954055386 -0.678898663812484
C10_0 C -0.106918432338345 0.913006750357533 -0.904977726104046
H11_0 H -0.252574345137771 1.069357969365478 -0.951480793615803
H8_0 H 0.033362492825707 0.775603188972212 -0.602178039647494
C9_0 C -0.026800039806375 0.830313330823778 -0.807483528504634
H10_0 H -0.103704284460229 0.907624862852982 -1.004822990022600
H9_0 H 0.038823484413191 0.760500409865614 -0.831177817378649
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            57                                                  #
# Energy:          -17764.0452159 kJ/mol                               #
# Relative energy: 7.9169447 kJ/mol                                    #
# Density:         1.405135652 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_57
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 24.444966634002732
_cell_length_b 10.490527394175968
_cell_length_c 9.276814297658795
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 97.817335552091677
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.826644066843992 0.591908624747041 0.321737633490066
H1_0 H -0.842098432862779 0.684249142261215 0.314479955344058
C1_0 C -0.826269321241394 0.530121454578693 0.453157116083376
C5_0 C -0.809315438107625 0.539831484408882 0.200958995028917
C2_0 C -0.807455188987400 0.403923050116126 0.461265810177602
N3_0 N -0.845053603487232 0.604760845885539 0.555460294951968
C4_0 C -0.791968098235733 0.411923730674543 0.207786922912084
N2_0 N -0.809317522695197 0.613638132592638 0.082997495013749
H2_0 H -0.803930015336124 0.354379441321653 0.564497493652989
C3_0 C -0.791367299322773 0.346652481242459 0.337828854799151
S1_0 S -0.857199978716579 0.552992816631704 0.709612162999054
H4_0 H -0.777686472089281 0.369680135525498 0.112847611957179
H5_0 H -0.803388305507694 0.570554812836889 -0.012036853695489
H6_0 H -0.826133394237417 0.703482191405424 0.076305691056863
H3_0 H -0.777716391889023 0.247644211528551 0.343722393201292
O1_0 O -0.812437747113949 0.476050980774934 0.788756082011474
O2_0 O -0.872434494391092 0.666741875838531 0.788209093754494
C6_0 C -0.917813674733394 0.456616389491874 0.681266176690698
C7_0 C -0.914961697687570 0.328606951736622 0.640765375659847
C11_0 C -0.968553644336547 0.513628763280399 0.694566630151634
H7_0 H -0.875488053457327 0.282722925827125 0.635475153979382
C8_0 C -0.963760562539329 0.259218119576998 0.608393458698610
C10_0 C -1.016772103694058 0.442060639117890 0.666455240308995
H11_0 H -0.969947149126727 0.613369455682727 0.725008465480179
H8_0 H -0.961788219291029 0.160310589749584 0.573632041431711
C9_0 C -1.014663819369995 0.315625615801718 0.620670224228875
H10_0 H -1.056306350077376 0.486569047947241 0.676459407382418
H9_0 H -1.052793904743581 0.261853488716146 0.594624100226378
C3_1 C -0.690361225427058 0.663079622214441 0.507992514663646
C2_1 C -0.673805473647098 0.602866481715447 0.386578300545489
C4_1 C -0.694587631539794 0.598242275807642 0.636317586794021
H3_1 H -0.700543798078390 0.764298806713946 0.502276709025669
C1_1 C -0.660858557237838 0.472924534325096 0.395133172025767
H2_1 H -0.672015429195346 0.653640100658397 0.285530198409084
C5_1 C -0.680721774481210 0.468224582902304 0.644793019973876
H4_1 H -0.709465426860055 0.643699178346595 0.728616633147726
N1_1 N -0.663908086131891 0.412730865038048 0.525471316549468
N3_1 N -0.644887639066117 0.392384460232691 0.293636450964765
N2_1 N -0.683464863938685 0.394767509627007 0.762102356324749
H1_1 H -0.650899945018539 0.318145721458607 0.533394287946922
S1_1 S -0.633580014242683 0.438841826651688 0.137728874814893
H5_1 H -0.689019038254386 0.437975706616372 0.857589301972346
H6_1 H -0.668214496932139 0.303663196170099 0.768851956154411
O1_1 O -0.619315220372270 0.322639188382211 0.061501524882990
O2_1 O -0.678039926261982 0.514866496751646 0.055564104731501
C6_1 C -0.572394841968739 0.532718391633170 0.157672977149488
C7_1 C -0.530910342563383 0.509087216970908 0.273591877621365
C11_1 C -0.564477342732460 0.618952857713134 0.047691942112336
H7_1 H -0.537773938600195 0.440312294795321 0.356961387071592
C8_1 C -0.480708361087084 0.573076184062222 0.279016397724597
C10_1 C -0.513909954213841 0.681355783357791 0.053786773313151
H11_1 H -0.597229647110558 0.635488220291356 -0.042064113295676
H8_1 H -0.447991190238148 0.554932562080985 0.368577485915878
C9_1 C -0.472080254690171 0.658653614146947 0.169092489148237
H10_1 H -0.506905705647565 0.746616276232076 -0.033075994278578
H9_1 H -0.432642807309279 0.707197465142148 0.172220227185696
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            58                                                  #
# Energy:          -17763.9873311 kJ/mol                               #
# Relative energy: 7.9748295 kJ/mol                                    #
# Density:         1.406580026 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_58
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.703578275354925
_cell_length_b 9.291003358988434
_cell_length_c 23.837078367676312
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 96.681952600112183
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.371749670990481 0.948894409776869 0.670244258259062
H1_0 H -0.282315043913638 0.946842936862984 0.657110076839794
C1_0 C -0.431901214397505 1.080110039051579 0.668329818219920
C5_0 C -0.424434668222817 0.821463934754563 0.683521628892900
C2_0 C -0.556564572625931 1.082628747385299 0.680581456642714
N3_0 N -0.357122483974586 1.189242751251770 0.653916537297064
C4_0 C -0.550151245810735 0.822987049657103 0.695097854084856
N2_0 N -0.352384534373891 0.702820041702907 0.685629091619104
H2_0 H -0.606046477856035 1.184476422768862 0.680436980140601
C3_0 C -0.613183875223479 0.953449800379576 0.693835711707104
S1_0 S -0.409855353471470 1.344652650990978 0.636688962415340
H4_0 H -0.592794913505875 0.723277014920623 0.707039691622728
H5_0 H -0.395429989398520 0.605074870681521 0.687566017540166
H6_0 H -0.264116680565022 0.703649380828446 0.672709261524270
H3_0 H -0.709885024098194 0.955460341045063 0.704055794190924
O1_0 O -0.479761478407417 1.417940854741473 0.678141985343278
O2_0 O -0.300151201126818 1.426239973979919 0.622058943559125
C6_0 C -0.515397445531969 1.330244554609910 0.573413315613955
C7_0 C -0.506595946203307 1.214736782961005 0.536719692452205
C11_0 C -0.600161817453064 1.442837690484095 0.559704880315577
H7_0 H -0.440203159780535 1.128303470705470 0.548612369749149
C8_0 C -0.582483295969751 1.213239622421716 0.485030660707548
C10_0 C -0.674393472710614 1.440875560273810 0.507731137180939
H11_0 H -0.606597772767673 1.531185672762488 0.589183994847994
H8_0 H -0.577082648682992 1.123693566682772 0.455935516881323
C9_0 C -0.664888818351280 1.326889395616507 0.470246738928725
H10_0 H -0.739083129580129 1.529090052182682 0.496039615928614
H9_0 H -0.722051817417082 1.327683017033727 0.429450240623969
O2_1 O -0.153582014474771 0.929331330311033 0.621430086793635
S1_1 S -0.036141100660914 0.848481308639045 0.636602617203498
N3_1 N -0.080158780854666 0.691569122186870 0.652831529511868
O1_1 O 0.054105020998557 0.917670244059030 0.679777703661299
C6_1 C 0.038325951135342 0.835733235190190 0.573682411715688
C1_1 C 0.002643422367664 0.583453383081159 0.667979080519175
C7_1 C -0.034279233172802 0.805504805248595 0.522425469259422
C11_1 C 0.167903476546801 0.855748587412973 0.576185901573296
N1_1 N -0.055613208602397 0.451966370711588 0.670914684578000
C2_1 C 0.133831864507026 0.586587098128067 0.679941187586390
H7_1 H -0.135570386660660 0.793130031503903 0.520750034634556
C8_1 C 0.024341223102805 0.794397861155220 0.473445613313936
C10_1 C 0.225539734428436 0.844142348153800 0.526872358405024
H11_1 H 0.222805296311549 0.882260932076446 0.616019148798735
H1_1 H -0.151236303859771 0.448323110438182 0.657257208555719
C5_1 C 0.004394815622422 0.325525663851446 0.685314762175784
H2_1 H 0.182794293519803 0.688489496374664 0.679381080958267
C3_1 C 0.198282252676347 0.458208956881911 0.693575733737167
H8_1 H -0.032081063292445 0.772526620828387 0.433326501947020
C9_1 C 0.154374629568876 0.813197979029154 0.475518364957773
H10_1 H 0.326718492812917 0.859538744068655 0.529005457971742
C4_1 C 0.136264733117677 0.328044700373927 0.697041583118161
N2_1 N -0.065458306256039 0.206184111649301 0.686895448685672
H3_1 H 0.300648172027312 0.460016941240733 0.701664981288226
H9_1 H 0.199352487841517 0.805608845672820 0.436977527569926
H4_1 H 0.185883482735508 0.228730205445338 0.708877231474666
H5_1 H -0.021274789244513 0.108715103210619 0.690287473580445
H6_1 H -0.160490643971020 0.205832437104708 0.674773632574230
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            59                                                  #
# Energy:          -17763.6945565 kJ/mol                               #
# Relative energy: 8.2676041 kJ/mol                                    #
# Density:         1.423225847 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_59
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.440498308634542
_cell_length_b 12.204740503894071
_cell_length_c 20.724288640671130
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 77.027542489408930
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.211453040606912 0.611843483900956 -0.068235428289684
H1_0 H -0.185208686175161 0.585331309490659 -0.117062426227561
C1_0 C -0.354272910620771 0.640236405694145 -0.042336446948632
C5_0 C -0.101035272375288 0.622810088226129 -0.035902517353770
C2_0 C -0.388598384213125 0.681738895996513 0.022321110481011
N3_0 N -0.440445779328890 0.624982691640164 -0.086074817638570
C4_0 C -0.134130996443104 0.667655399399742 0.028212775147372
N2_0 N 0.033067887606232 0.592554704994850 -0.067236152935443
H2_0 H -0.500519344037449 0.702156573816803 0.044981292477602
C3_0 C -0.276881290172892 0.696250293393395 0.055643170676367
S1_0 S -0.600383326635806 0.672563504073641 -0.076530102407244
H4_0 H -0.048177573726198 0.677913216259487 0.054797801816248
H5_0 H 0.116958648732542 0.605625839058246 -0.044750473863423
H6_0 H 0.057608370132566 0.558114865370345 -0.113678268687922
H3_0 H -0.302182997433934 0.731651002789902 0.105059879957651
O1_0 O -0.657733310832457 0.627285668509925 -0.131452333874315
O2_0 O -0.696912609736984 0.656123944390580 -0.010758645511978
C6_0 C -0.589620348622857 0.816751548365309 -0.092802670907331
C7_0 C -0.480176446462120 0.881652014915900 -0.077428437771310
C11_0 C -0.694369241888354 0.861931727246927 -0.123149443758774
H7_0 H -0.398425842941488 0.846786674702617 -0.054039236561721
C8_0 C -0.474835656754018 0.992723261534376 -0.093398302894269
C10_0 C -0.687916370173911 0.973096461231272 -0.138890004729981
H11_0 H -0.777362365886764 0.809684094219672 -0.135827677653577
H8_0 H -0.388699837655589 1.043242920362632 -0.082114951846925
C9_0 C -0.577460008172072 1.038091656736519 -0.124473934296009
H10_0 H -0.767913219137528 1.008412623547966 -0.163317263790272
H9_0 H -0.569995916618437 1.124081568169948 -0.138532733022855
O2_1 O -0.114125164902570 0.555932466073572 -0.201293923158221
S1_1 S -0.020398297591320 0.463524799968872 -0.230051559501442
N3_1 N 0.115605572070763 0.468041284083185 -0.196817624256646
O1_1 O -0.095769963538755 0.357061816309440 -0.225951544008759
C6_1 C 0.043226330457040 0.494148880376666 -0.315874126517344
C1_1 C 0.228607383310766 0.396198010889761 -0.212959030778641
C7_1 C 0.055862437807619 0.410745815367494 -0.362991443857362
C11_1 C 0.078606168071923 0.602708736940716 -0.334562864187158
N1_1 N 0.351686789046867 0.432569512749144 -0.194429004611855
C2_1 C 0.236041956501174 0.293960184119309 -0.244016860586182
H7_1 H 0.027515940233615 0.327008355870361 -0.347261291163875
C8_1 C 0.101368565399300 0.437124080581771 -0.430002251933152
C10_1 C 0.123927508481487 0.627941401726961 -0.401625563455659
H11_1 H 0.069844202400604 0.666973824754758 -0.297508892817013
H1_1 H 0.344713458211415 0.507912344184763 -0.170483068246995
C5_1 C 0.479783157409232 0.376695037718028 -0.203805595866550
H2_1 H 0.141345703815801 0.259943543717532 -0.258046637052736
C3_1 C 0.366283930629938 0.235418561436861 -0.254968923801637
H8_1 H 0.109954182998870 0.373008049352905 -0.467249180000072
C9_1 C 0.134426961127277 0.545391576589408 -0.449294030993174
H10_1 H 0.152782371333273 0.711967087786812 -0.416889622689298
C4_1 C 0.488433546513442 0.274520515202682 -0.235700075252748
N2_1 N 0.589316343413691 0.422380272925474 -0.181632539459269
H3_1 H 0.370921853658469 0.156153515850536 -0.279324934720141
H9_1 H 0.169624376438612 0.565426705598768 -0.501629546392303
H4_1 H 0.589669247819199 0.228794897717824 -0.245095008350123
H5_1 H 0.576669999967496 0.492770789169075 -0.154028092799358
H6_1 H 0.690684532298613 0.388641769794621 -0.193945394022727
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            60                                                  #
# Energy:          -17763.6427285 kJ/mol                               #
# Relative energy: 8.3194321 kJ/mol                                    #
# Density:         1.426001533 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_60
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.190075723237188
_cell_length_b 23.628339023307422
_cell_length_c 10.705054131937619
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.504254875176130
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.319367792767023 0.429716076244569 0.581540287617709
H1_0 H -0.317850192121716 0.415478804096436 0.673358674137766
C1_0 C -0.450581510791755 0.426609849833459 0.524742977953571
C5_0 C -0.189444038503739 0.442156125679171 0.521750745272872
C2_0 C -0.449866922756506 0.438330091009265 0.396485834636627
N3_0 N -0.562863793201242 0.411874155165341 0.605372996201591
C4_0 C -0.187432570254649 0.451846608107649 0.392278594559589
N2_0 N -0.070134349446697 0.444082951436181 0.590248295407581
H2_0 H -0.552425661674261 0.438877728546493 0.350245523727320
C3_0 C -0.317862833563762 0.449760185754536 0.332130965669449
S1_0 S -0.710550023987886 0.385927720579222 0.558132162947536
H4_0 H -0.084529112956412 0.461613606772880 0.343485544486860
H5_0 H -0.073014750103891 0.432202506709761 0.682667118562179
H6_0 H 0.028897802243324 0.442019851335310 0.543755819316464
H3_0 H -0.317833074982203 0.457166148883867 0.231661454566761
O1_0 O -0.807761865410154 0.379770550270037 0.670161852773184
O2_0 O -0.775190697530242 0.416674447671256 0.454337050171252
C6_0 C -0.670163777250340 0.315906140233059 0.505675454913996
C7_0 C -0.709236096079842 0.270417141661535 0.583260638203705
C11_0 C -0.596097539744658 0.307098747991652 0.390240415158600
H7_0 H -0.768044643110543 0.278332366022405 0.671780247690538
C8_0 C -0.672666643259350 0.215555876512341 0.545583871044652
C10_0 C -0.557268017243660 0.252207297592249 0.355285868503742
H11_0 H -0.569129151299404 0.342527561053674 0.328820735435888
H8_0 H -0.704784762448701 0.179865546210255 0.604972567361203
C9_0 C -0.595187366487105 0.206453454782271 0.432426148419643
H10_0 H -0.499108795494864 0.244815903160934 0.266164958848028
H9_0 H -0.563717375602089 0.163953952572617 0.403248857720128
O2_1 O -0.297079973629571 0.377352093921068 0.806716168095642
S1_1 S -0.215405563299650 0.386901506390417 0.920578253530427
N3_1 N -0.066385631931318 0.415706023175296 0.874506690735465
O1_1 O -0.299979523105714 0.416948740762414 1.020133491322933
C6_1 C -0.171836332435811 0.318475765198285 0.977747303704680
C1_1 C 0.040719939824927 0.425366247736136 0.955821615971798
C7_1 C -0.068762301257261 0.286232799395723 0.909174778180568
C11_1 C -0.245501090162955 0.296927670182110 1.084069529270000
N1_1 N 0.175770805327540 0.431980840979337 0.896862652699311
C2_1 C 0.032960081079077 0.428316032510422 1.086591402727982
H7_1 H -0.011882239210281 0.304285399068751 0.827231011528357
C8_1 C -0.040373555812899 0.231192438076176 0.947532176296371
C10_1 C -0.215570287788541 0.241777350042760 1.121749053241164
H11_1 H -0.324260943980783 0.323263561358874 1.135861198114894
H1_1 H 0.182446103798339 0.420973434589132 0.802816590220479
C5_1 C 0.301770760800344 0.441096446488705 0.956241401366046
H2_1 H -0.071775235603418 0.423476227489021 1.136032448420637
C3_1 C 0.160384360149626 0.437660539125711 1.149986030416961
H8_1 H 0.039643046855303 0.205606719668900 0.895107561810368
C9_1 C -0.113400917014516 0.209106658458689 1.053838071722373
H10_1 H -0.270611510800908 0.223982671610911 1.204780675222497
C4_1 C 0.294532672684173 0.444628125695713 1.087265503349675
N2_1 N 0.426216886597746 0.445797920345488 0.885431441761948
H3_1 H 0.155384844116017 0.439140039308424 1.251856133354038
H9_1 H -0.088598003319670 0.166505120778650 1.085034614219998
H4_1 H 0.394065483701898 0.452308403983123 1.135652195689224
H5_1 H 0.521546714890110 0.441609602637386 0.930240904508205
H6_1 H 0.428884713819448 0.433848889767855 0.792895620911002
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            61                                                  #
# Energy:          -17763.6325362 kJ/mol                               #
# Relative energy: 8.3296244 kJ/mol                                    #
# Density:         1.433142316 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_61
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.143280218252656
_cell_length_b 10.708168904125092
_cell_length_c 12.997237644863535
_cell_angle_alpha 112.833594651530234
_cell_angle_beta 98.065578256782530
_cell_angle_gamma 92.107067881774455
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.290983243704201 0.016423483392089 0.860212406909729
H1_0 H 0.281912404737354 0.094182336269202 0.831160381857910
C1_0 C 0.422399437294480 -0.042669975968622 0.853920076925284
C5_0 C 0.166561907163887 -0.031973627269646 0.885015638986580
C2_0 C 0.428517094742907 -0.160009770124100 0.876936815217044
N3_0 N 0.527623996064431 0.024489939791611 0.824691776351348
C4_0 C 0.171314406066589 -0.151204286475501 0.905856653476879
N2_0 N 0.045915532222410 0.036630094197141 0.886978504299828
H2_0 H 0.532079840024142 -0.206097749458967 0.876665792236939
C3_0 C 0.302281132261393 -0.213057030651879 0.901097531284083
S1_0 S 0.661822590589745 -0.049124995830727 0.768019609250494
H4_0 H 0.073344737693478 -0.190389904135945 0.926504225663277
H5_0 H 0.041995924141133 0.114321236298864 0.859183427307474
H6_0 H -0.053931378654188 -0.014154139530454 0.880057030222832
H3_0 H 0.306999909244263 -0.306115883057864 0.916285244537914
O1_0 O 0.756816334452861 0.057289803973392 0.757017007303575
O2_0 O 0.740457798075092 -0.128652333857938 0.824736355665464
C6_0 C 0.581426357877197 -0.161467612702097 0.627821027709520
C7_0 C 0.499725161751433 -0.283503750474212 0.609278605682342
C11_0 C 0.592055736570943 -0.121018142504789 0.538913375658679
H7_0 H 0.495406413309819 -0.316342004234246 0.678184936662523
C8_0 C 0.423898609814128 -0.362431750755592 0.500876052113615
C10_0 C 0.518318727931784 -0.202645600698742 0.430304390105848
H11_0 H 0.657649633898541 -0.026557190946125 0.555288781799481
H8_0 H 0.359494928701589 -0.457141471554987 0.485704142362072
C9_0 C 0.432715018989352 -0.322388148934230 0.411623881377439
H10_0 H 0.529072222048052 -0.172576426222793 0.360569491521987
H9_0 H 0.374096003642056 -0.386153725939658 0.327234480365853
O1_1 O 0.247390936101108 0.187012999172393 0.752380424516701
S1_1 S 0.167001816022536 0.308213543429587 0.767478355294539
N3_1 N 0.031581379528239 0.292462233138098 0.827331975617488
O2_1 O 0.262666692712397 0.437927481075131 0.823305988400421
C6_1 C 0.089964067088955 0.291896063250010 0.628525191954866
C1_1 C -0.070454417309732 0.384643435852292 0.848930598965177
C7_1 C 0.146783624196460 0.377638275132056 0.582653636031097
C11_1 C -0.023036545597890 0.187206451218002 0.565836008219875
N1_1 N -0.203084695581889 0.333099177728828 0.862777636683376
C2_1 C -0.060385646850887 0.519139556988857 0.857041766011067
H7_1 H 0.234384612674231 0.458330078162597 0.633752605148905
C8_1 C 0.089450721399017 0.357187936409656 0.471398700890663
C10_1 C -0.079447560891775 0.168105630726494 0.454929621724700
H11_1 H -0.065643754446729 0.121959319214976 0.603857055812937
H1_1 H -0.215558293734546 0.228204441899084 0.838990988675609
C5_1 C -0.324800791014737 0.402798719169348 0.883099863818210
H2_1 H 0.042635124644201 0.562926412746463 0.846852591251440
C3_1 C -0.182845820137957 0.593570949304137 0.879187737495859
H8_1 H 0.131541233814272 0.423463824959948 0.434169366929695
C9_1 C -0.023109214167558 0.253134706093841 0.407904734706896
H10_1 H -0.166974318722887 0.086508203552487 0.405249199240836
C4_1 C -0.314363954371846 0.538539554650366 0.893678768873061
N2_1 N -0.448763333680640 0.336550625271090 0.890288461452421
H3_1 H -0.176300409175102 0.697644332824502 0.884155148427684
H9_1 H -0.067459507428113 0.238890818614634 0.321431579841171
H4_1 H -0.410063478316857 0.595699949044804 0.911079614065183
H5_1 H -0.456785874797591 0.232464815685609 0.865214855683246
H6_1 H -0.546242940248152 0.377296963835321 0.879762996844656
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            62                                                  #
# Energy:          -17763.5148570 kJ/mol                               #
# Relative energy: 8.4473035 kJ/mol                                    #
# Density:         1.444749933 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_62
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.140609564907056
_cell_length_b 10.674080976118036
_cell_length_c 24.118960187612107
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 76.924881548775829
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.380694505551806 0.180866888996786 -0.826620545142320
H1_0 H -0.380214220152384 0.086398011521369 -0.837189548612278
C1_0 C -0.241946604066955 0.237089778554503 -0.834576789275172
C5_0 C -0.514503790215482 0.242715650423241 -0.815644383382401
C2_0 C -0.238642905917618 0.368000584273933 -0.830616357694616
N3_0 N -0.127322446600858 0.153012221074998 -0.845746499912153
C4_0 C -0.512011467540965 0.373832181709659 -0.810927268369208
N2_0 N -0.640737351989339 0.174584775808382 -0.810727879443691
H2_0 H -0.131320339519259 0.415262960604883 -0.835929746093133
C3_0 C -0.374145252090333 0.433931988155582 -0.818892343667372
S1_0 S 0.039567729589570 0.195191880555810 -0.874157207464327
H4_0 H -0.617856417516925 0.424303300645287 -0.801626216402239
H5_0 H -0.734646000779297 0.220546952270822 -0.816113437889618
H6_0 H -0.635412264051505 0.080514629570146 -0.820348981176609
H3_0 H -0.372039284812926 0.535828759449356 -0.816364683204528
O1_0 O 0.099953752231206 0.298997458145414 -0.845796329470484
O2_0 O 0.130263225568832 0.079646409968966 -0.879780758351770
C6_0 C 0.039793827048973 0.243908641151083 -0.944814640284512
C7_0 C -0.035839413803789 0.169961640162991 -0.977235607361511
C11_0 C 0.119695180760612 0.350402826813772 -0.967454657162130
H7_0 H -0.098282845774900 0.087671429161413 -0.958435357248119
C8_0 C -0.030171945411998 0.203540371469269 -1.033480972765583
C10_0 C 0.124904707680155 0.382792970228790 -1.023899051365751
H11_0 H 0.176082736783485 0.406171122880502 -0.940805067701694
H8_0 H -0.088734783809027 0.146405184225820 -1.058995988339909
C9_0 C 0.050348152312356 0.309723894842506 -1.056734994491967
H10_0 H 0.185992920479442 0.466014261727033 -1.042276682818444
H9_0 H 0.054247038463927 0.336090939038908 -1.100644262981372
O2_1 O -0.374135250052000 -0.051495967414631 -0.872685426553113
S1_1 S -0.473092974975647 -0.161625875298059 -0.861797992751576
N3_1 N -0.635712263709687 -0.110025080834074 -0.832389557515165
O1_1 O -0.417693219106617 -0.263506905106480 -0.830738768476340
C6_1 C -0.487891099892556 -0.218520644400276 -0.929654350765451
C1_1 C -0.754885090409800 -0.189010879844498 -0.816474846601528
C7_1 C -0.437940563776872 -0.142581830421789 -0.977293487281551
C11_1 C -0.559519927625051 -0.332766917608234 -0.934074486452519
N1_1 N -0.890306467299348 -0.132918468013949 -0.816719526261060
C2_1 C -0.757997773682684 -0.315643807697296 -0.801183969311788
H7_1 H -0.380105319770412 -0.055402723320958 -0.973026627840178
C8_1 C -0.462422020916824 -0.180036770790653 -1.029827747291904
C10_1 C -0.586771056859570 -0.367268347763913 -0.986481598689587
H11_1 H -0.593647993351878 -0.393649419969150 -0.897350729554507
H1_1 H -0.884570107342766 -0.043556979732931 -0.834514558160910
C5_1 C -1.025777458416777 -0.192471510132293 -0.804476034890484
H2_1 H -0.653855531975533 -0.360677148928383 -0.798162690230529
C3_1 C -0.894501313439281 -0.379788560473880 -0.789805679617129
H8_1 H -0.420444739897958 -0.122084241805667 -1.067143407511191
C9_1 C -0.538949341556489 -0.291367783770832 -1.034238520983583
H10_1 H -0.643457476293782 -0.455320592865170 -0.990246131964155
C4_1 C -1.028689719183264 -0.320742951658281 -0.791173588010267
N2_1 N -1.148906025277905 -0.124824351722255 -0.806224049755474
H3_1 H -0.895391631076531 -0.479217728644968 -0.779580554829958
H9_1 H -0.559645613668572 -0.320590452921786 -1.075011045787693
H4_1 H -1.135790824855011 -0.369381078807260 -0.781394908886879
H5_1 H -1.243822009722682 -0.173028987614319 -0.808480661782058
H6_1 H -1.139447656866071 -0.036229789090383 -0.823433628593252
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            63                                                  #
# Energy:          -17763.4777081 kJ/mol                               #
# Relative energy: 8.4844524 kJ/mol                                    #
# Density:         1.421143606 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_63
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.937012172574789
_cell_length_b 10.721356159917287
_cell_length_c 9.194797892908552
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 80.941268684183939
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.673671623588029 0.091768263021927 0.136507567006500
H1_0 H -0.662180239846536 0.185331057026720 0.134453720538019
C1_0 C -0.666752834527184 0.031764250818074 0.002463883320685
C5_0 C -0.687172161987788 0.034508743284204 0.269720848465477
C2_0 C -0.673248231398288 -0.098007864471845 0.003743956874611
N3_0 N -0.653375251535743 0.111872393476711 -0.112417547746200
C4_0 C -0.694132030943404 -0.095599052555227 0.271670996346505
N2_0 N -0.693310818363810 0.106339906580981 0.391382707943650
H2_0 H -0.668661292085098 -0.148303490164511 -0.099746943929460
C3_0 C -0.686697768273686 -0.159352041660072 0.138729951247092
S1_0 S -0.635843721699516 0.064453375995091 -0.276744194976639
H4_0 H -0.705675840787894 -0.142284095304869 0.376886303964772
H5_0 H -0.680128953444821 0.197541591240333 0.385631700362176
H6_0 H -0.692645568918866 0.062352678408325 0.489759103230235
H3_0 H -0.691633173203733 -0.260483806789631 0.139941601087685
O1_0 O -0.676275159556875 -0.020867057888975 -0.330877689412437
O2_0 O -0.623940247177076 0.178379645669712 -0.365999175116032
C6_0 C -0.570691096827035 -0.018329786969890 -0.290141179847075
C7_0 C -0.558670517357699 -0.109864184839900 -0.398730582393531
C11_0 C -0.531224951365967 0.014537673409057 -0.200187770587487
H7_0 H -0.589940467448303 -0.133586177464878 -0.468132433735015
C8_0 C -0.506083428834341 -0.168347617770602 -0.417580701286515
C10_0 C -0.478943375912690 -0.045684244260274 -0.219090035368876
H11_0 H -0.541301223723049 0.086937777263601 -0.117445161750305
H8_0 H -0.495757317536387 -0.237345895641151 -0.504535117474247
C9_0 C -0.466333216349701 -0.136883898504472 -0.327665977503407
H10_0 H -0.447823422467947 -0.019985562749735 -0.149791909518044
H9_0 H -0.425398843029253 -0.183096970904756 -0.343740423675266
H3_1 H -0.803923505489256 0.232836611619026 0.344575660162285
C3_1 C -0.805316871277678 0.334378506733388 0.341335282063282
C2_1 C -0.812423472804842 0.401377268072726 0.473330145511018
C4_1 C -0.801222769115986 0.393186947743525 0.205786929751655
C1_1 C -0.815535580785346 0.531617523321532 0.468738736500016
H2_1 H -0.816207052312501 0.355821553563701 0.579587362994003
C5_1 C -0.804535448827136 0.523904757906353 0.202102169711189
H4_1 H -0.795983794630917 0.342045698574422 0.102719324480791
N1_1 N -0.810363142148571 0.586568551365395 0.332249501277518
N3_1 N -0.823611409623361 0.615691049786965 0.581691735204335
N2_1 N -0.802915490773232 0.591096472671401 0.077788319798062
H1_1 H -0.820228456366154 0.681013255166516 0.331076599128583
S1_1 S -0.858991414449798 0.578769135812199 0.736062410510972
H5_1 H -0.811573442775605 0.684879747895365 0.081383529182707
H6_1 H -0.810023463039816 0.545696169920062 -0.014900669443528
O1_1 O -0.857872849654234 0.688502590368774 0.832544942197019
O2_1 O -0.842818445581596 0.462498576915611 0.803759927450631
C6_1 C -0.930944354876412 0.565723721482642 0.708739767024879
C7_1 C -0.950523729446985 0.645292458599341 0.607185741477000
C11_1 C -0.967432597966073 0.484975480044967 0.796979607382098
H7_1 H -0.921201872676884 0.705848764767897 0.537247899595015
C8_1 C -1.007865974501415 0.644688064289174 0.595969874738251
C10_1 C -1.024840586414571 0.485919658817737 0.785131661540642
H11_1 H -0.950882422521778 0.422975470283981 0.873616725111068
H8_1 H -1.023491573202117 0.704579035063277 0.515524593807576
C9_1 C -1.044976740635398 0.566038199156155 0.685502296609500
H10_1 H -1.053820896850125 0.423427657487670 0.853240481314678
H9_1 H -1.089687609087784 0.566804063419190 0.676305401646767
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            64                                                  #
# Energy:          -17763.4209480 kJ/mol                               #
# Relative energy: 8.5412126 kJ/mol                                    #
# Density:         1.432269688 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_64
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 20.831908243885131
_cell_length_b 9.658160865773709
_cell_length_c 11.494491567358761
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.160266280151049
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.956193846679773 0.008040818479279 -0.865814731903303
H1_0 H -0.986555020284612 -0.005215694474009 -0.797195301491449
C1_0 C -0.927361177119774 -0.107607169758173 -0.912585194703906
C5_0 C -0.948166754474312 0.140619329909482 -0.905321972319595
C2_0 C -0.887060020220895 -0.086704857931190 -1.006770622028623
N3_0 N -0.943304250191408 -0.226986448425617 -0.858000940767068
C4_0 C -0.908497202341111 0.161008819968964 -1.001662288121787
N2_0 N -0.978188248328939 0.242754389880560 -0.850911191127363
H2_0 H -0.864447540504913 -0.175187519498385 -1.046675350814240
C3_0 C -0.878839981402068 0.047151567991684 -1.050159135443904
S1_0 S -0.913599613473397 -0.373935479534437 -0.887787032881365
H4_0 H -0.903407077071998 0.264938956313076 -1.036394242048040
H5_0 H -0.969841730036707 0.343135363967928 -0.873614142770017
H6_0 H -1.005505780292520 0.229736492110094 -0.778363562718151
H3_0 H -0.848344304713435 0.061940614134616 -1.124948685467775
O1_0 O -0.953018451175867 -0.473974519779757 -0.823160988330885
O2_0 O -0.905420424952639 -0.407095987725500 -1.010787805853890
C6_0 C -0.835369190310004 -0.382092418129048 -0.820580591489296
C7_0 C -0.799442998414787 -0.502674672914428 -0.837230875196260
C11_0 C -0.812080287527955 -0.275463438094642 -0.749688183216735
H7_0 H -0.818581226109589 -0.586000557276465 -0.891493636572095
C8_0 C -0.739826116182881 -0.516274303349886 -0.781430775897202
C10_0 C -0.751981226969219 -0.289504151457620 -0.694787393389954
H11_0 H -0.841114902207573 -0.183784370873987 -0.735318481872210
H8_0 H -0.711989248965453 -0.610596079606096 -0.792369713016436
C9_0 C -0.716131842221037 -0.409859202729868 -0.710230110246267
H10_0 H -0.733657225265387 -0.206636951090376 -0.639056926427819
H9_0 H -0.669773215635585 -0.421326457367336 -0.665986744797153
H9_1 H -0.830763681449933 0.065218343600006 -0.817815506332456
C9_1 C -0.784075305957636 0.087212835252474 -0.778180023499150
C8_1 C -0.777478289159564 0.098258578222746 -0.657576239927415
C10_1 C -0.730863757583719 0.103927754969973 -0.848951306477471
C7_1 C -0.717442269204813 0.126714306493688 -0.606814467164802
H8_1 H -0.818927663511469 0.081916724360008 -0.602978697861469
C11_1 C -0.670698725926433 0.131715078299382 -0.799246757258929
H10_1 H -0.736367812526979 0.095507169473796 -0.943148908345930
C6_1 C -0.664569179811243 0.143035771537779 -0.678212689963570
H7_1 H -0.711364637477532 0.136641011132722 -0.513053780513938
H11_1 H -0.629359666172476 0.148849438796443 -0.853726478001689
S1_1 S -0.586543745113367 0.169021320719571 -0.615282103489392
N3_1 N -0.549211102089759 0.027133674227867 -0.635149831284059
O1_1 O -0.553636911456470 0.271266356541448 -0.688446367709129
O2_1 O -0.594900031845919 0.210398517359795 -0.494162252633237
C1_1 C -0.566469272481629 -0.091413572376125 -0.580477966769154
N1_1 N -0.540503249399863 -0.208989458300888 -0.628737796222860
C2_1 C -0.606274774333534 -0.109517803797754 -0.484720549788372
H1_1 H -0.508942603597178 -0.197333771067821 -0.695722352664653
C5_1 C -0.550895925166019 -0.340629977379316 -0.590199248324109
H2_1 H -0.625504992022478 -0.019356780791252 -0.441521311827633
C3_1 C -0.617956785347190 -0.242962031880381 -0.443955571724221
C4_1 C -0.591238218006930 -0.358941569202267 -0.494879117496135
N2_1 N -0.522185952180376 -0.445266909560241 -0.645370479896999
H3_1 H -0.649011186971248 -0.256193088757215 -0.369602142870079
H4_1 H -0.599547296370972 -0.462911539587335 -0.462729878089748
H5_1 H -0.536235672058310 -0.544414779981976 -0.629001849351041
H6_1 H -0.498814268172792 -0.433150145993450 -0.722637524083895
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            65                                                  #
# Energy:          -17763.3562918 kJ/mol                               #
# Relative energy: 8.6058688 kJ/mol                                    #
# Density:         1.425894723 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_65
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.113233394181105
_cell_length_b 10.668566052556018
_cell_length_c 9.430309756396001
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.833186566332159
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.670412432346818 0.088178886728240 0.053259025601843
H1_0 H -0.659118077824827 0.182508145932018 0.057811071544995
C1_0 C -0.664965648594279 0.028809558671138 -0.075160359227150
C5_0 C -0.685251218234104 0.031158268776664 0.175728827157160
C2_0 C -0.673299502068103 -0.101141525242076 -0.078379644106687
N3_0 N -0.651264870579674 0.109415878579018 -0.180237986137557
C4_0 C -0.694973969622697 -0.098822091036692 0.172134758398184
N2_0 N -0.690153120272916 0.102882905278168 0.291925558157738
H2_0 H -0.669862274522196 -0.151363859480079 -0.177563964606419
C3_0 C -0.688231188933091 -0.162386578138973 0.045604497764593
S1_0 S -0.638402813300908 0.064942801135984 -0.336388476446964
H4_0 H -0.708651560580236 -0.145963708617423 0.266883641949682
H5_0 H -0.677174291742460 0.194665237296535 0.294444016383619
H6_0 H -0.693831970680811 0.060104812108866 0.387830118376449
H3_0 H -0.695431583698121 -0.263405795275883 0.043418831551231
O1_0 O -0.684262167158565 -0.010537941189587 -0.409406053401589
O2_0 O -0.623905867711663 0.180149473676027 -0.413369163858420
C6_0 C -0.574022891198028 -0.027087597808819 -0.328955234686862
C7_0 C -0.565037332873859 -0.111247888258779 -0.439205082536130
C11_0 C -0.531660628453585 -0.007127578043858 -0.220601460853689
H7_0 H -0.598393401019935 -0.124771659409589 -0.523232780181936
C8_0 C -0.512685462897919 -0.175781051299267 -0.440807926602207
C10_0 C -0.479691761103041 -0.073267461155532 -0.222713567567951
H11_0 H -0.539228193452010 0.060016037899376 -0.136757616868837
H8_0 H -0.504844810481569 -0.239583825191129 -0.527877394703831
C9_0 C -0.470101591377508 -0.157240611067554 -0.332635625364841
H10_0 H -0.446354678034158 -0.058322039900311 -0.138787176859962
H9_0 H -0.429297765831065 -0.207742303790238 -0.334989957989360
C3_1 C -0.811368295746228 0.151439245516760 -0.089638406809554
C2_1 C -0.828924671252859 0.100323398789128 0.037424175147176
C4_1 C -0.801098343752608 0.078339502903200 -0.207604028605159
H3_1 H -0.806000110308407 0.252582333581106 -0.096983892766044
C1_1 C -0.836367802816126 -0.029874118413088 0.046920330055020
H2_1 H -0.835921083133018 0.157773798835642 0.129625792136883
C5_1 C -0.809603807916163 -0.051451068565171 -0.198269859312633
H4_1 H -0.786023430304321 0.117766954663699 -0.305269044142483
N1_1 N -0.827613096258919 -0.098809617219567 -0.073536648131537
N3_1 N -0.850311266412440 -0.103338539564924 0.157192878552571
N2_1 N -0.800288884785597 -0.133571259450640 -0.302489342009866
H1_1 H -0.832446235509651 -0.195049703005369 -0.067450769107781
S1_1 S -0.863294381533741 -0.056944831554411 0.312274615140227
H5_1 H -0.816388587119640 -0.223156181402693 -0.299606844838977
H6_1 H -0.796035917177300 -0.099851252897653 -0.402234811820336
O1_1 O -0.830136106006213 -0.141155540174410 0.411023320978901
O2_1 O -0.855356177380040 0.076625730838677 0.341591038512728
C6_1 C -0.937796991155931 -0.092440805063673 0.330409320021815
C7_1 C -0.955067638543480 -0.165496368856062 0.443540554304053
C11_1 C -0.978349650350454 -0.038999782277693 0.233414060009845
H7_1 H -0.922954078261307 -0.205201867414703 0.519055159385388
C8_1 C -1.014129152313736 -0.185015152362711 0.459640831489269
C10_1 C -1.037055175796769 -0.059867014855419 0.250176795230502
H11_1 H -0.964087341521410 0.019010958369798 0.146710943774103
H8_1 H -1.028246465421936 -0.239982542189985 0.548860714978338
C9_1 C -1.054929305556453 -0.132535358646576 0.363348310214640
H10_1 H -1.069042708296109 -0.018761829803508 0.175386305999876
H9_1 H -1.100866233031394 -0.146942782831801 0.377252419961436
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            66                                                  #
# Energy:          -17763.3056587 kJ/mol                               #
# Relative energy: 8.6565019 kJ/mol                                    #
# Density:         1.434625686 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_66
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.751049321479567
_cell_length_b 23.420761604338654
_cell_length_c 9.180341031976399
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 93.011781869756902
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.417414651543127 0.569961078604951 -0.677459671181345
H1_0 H -0.325335019583409 0.583213280838781 -0.678339030107497
C1_0 C -0.473779572406633 0.574102407399603 -0.546607955698106
C5_0 C -0.477480980425900 0.557829085078927 -0.808083432937823
C2_0 C -0.602220299645811 0.563801703525410 -0.548675185446135
N3_0 N -0.392802714362898 0.588176692744634 -0.433503185624366
C4_0 C -0.606588900047628 0.548523811375304 -0.810940335881637
N2_0 N -0.409581447664485 0.555797457244863 -0.927243988893097
H2_0 H -0.648526522294444 0.564433393028863 -0.446670278229758
C3_0 C -0.666488093569390 0.551823732123839 -0.681048967543207
S1_0 S -0.438761017839259 0.616205091828447 -0.287414393772327
H4_0 H -0.655483975959781 0.538287665395790 -0.914056478306816
H5_0 H -0.317962070214559 0.568248807598709 -0.923816572179944
H6_0 H -0.456137890139583 0.558742720269680 -1.026597495693212
H3_0 H -0.766772779954092 0.544994398623373 -0.681945294307342
O1_0 O -0.544130963028670 0.587004366425722 -0.222781689733931
O2_0 O -0.326930990722942 0.621691027930891 -0.189042287057422
C6_0 C -0.486647558796260 0.686876601201765 -0.334510950249152
C7_0 C -0.606208626474803 0.696805093002355 -0.396707952413311
C11_0 C -0.400399496934613 0.731280471325668 -0.316733032252353
H7_0 H -0.673717084741129 0.662303241927629 -0.406564946913521
C8_0 C -0.637758291521008 0.751634259594749 -0.444886614657214
C10_0 C -0.433972846062193 0.786036947730259 -0.363219242367304
H11_0 H -0.308243832468738 0.722696659023668 -0.267145676742051
H8_0 H -0.730800641236568 0.759694371139966 -0.492824467757203
C9_0 C -0.551970645120995 0.796150264132540 -0.428953484971558
H10_0 H -0.367175903017405 0.820711338388834 -0.348221425782954
H9_0 H -0.577254048516665 0.838750053286007 -0.467547278406684
O1_1 O -0.190913424325333 0.620214169999868 -0.701476975324858
S1_1 S -0.077858914075827 0.613243987376747 -0.784434626698903
N3_1 N -0.122770810387488 0.583643024186276 -0.933215704678224
O2_1 O 0.025712452085350 0.585495181379810 -0.700184804207073
C6_1 C -0.031124595997235 0.683977186648992 -0.827074771326882
C1_1 C -0.042126419301973 0.574342762128085 -1.040145561209742
C7_1 C -0.107432494795733 0.715310864358298 -0.925991207484269
C11_1 C 0.071513822606476 0.708632310849146 -0.752347873463498
N1_1 N -0.101628667576047 0.567876533545305 -1.175524140636443
C2_1 C 0.088127520647172 0.571299836859925 -1.031748481905570
H7_1 H -0.185961229939590 0.694731561811105 -0.984409950906560
C8_1 C -0.081798123086199 0.772828309307735 -0.947611944193306
C10_1 C 0.096235855973655 0.766341401556534 -0.775043025785646
H11_1 H 0.129790616951193 0.682987194710016 -0.677271491459882
H1_1 H -0.195100456975586 0.579482824687431 -1.182368644801329
C5_1 C -0.043191263127191 0.558340539529126 -1.301251971876106
H2_1 H 0.137740261146498 0.576269195232999 -0.926628509455301
C3_1 C 0.150514637700777 0.561077961424997 -1.158822848476795
H8_1 H -0.140767251094504 0.798039891840829 -1.023198739386043
C9_1 C 0.019862719774880 0.798206729314277 -0.871752794024914
H10_1 H 0.175670229887013 0.786464073043769 -0.717382593072604
C4_1 C 0.087274880041670 0.553671378605463 -1.293145514253978
N2_1 N -0.114156936275011 0.554815941845247 -1.426312137738193
H3_1 H 0.251963583666302 0.559104268006225 -1.153366932917412
H9_1 H 0.040400951336504 0.843086288368522 -0.889147285745071
H4_1 H 0.134901952333736 0.545226475267230 -1.392354789006953
H5_1 H -0.205758811684445 0.567791667660930 -1.428905373875168
H6_1 H -0.069795255379757 0.559390195767657 -1.521156070127983
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            67                                                  #
# Energy:          -17763.2503395 kJ/mol                               #
# Relative energy: 8.7118210 kJ/mol                                    #
# Density:         1.39390535 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'1_rank_67
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.623199436329958
_cell_length_b 9.321689122703766
_cell_length_c 23.991962093465208
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.588923445856165 0.055955027039563 0.332248296702285
H1_0 H -0.683237976312839 0.059483032709518 0.343878345046929
C1_0 C -0.531084816664349 -0.075924327990618 0.334502717577021
C5_0 C -0.529476058243850 0.182443577069908 0.321223146528272
C2_0 C -0.401199795890463 -0.080356824569661 0.324926878241803
N3_0 N -0.612678963425652 -0.183795922569063 0.347099394837653
C4_0 C -0.398561033060856 0.179020156313973 0.312833612829351
N2_0 N -0.599504151073712 0.302019864541217 0.318570935651025
H2_0 H -0.353377164509972 -0.183053458778442 0.325152312999529
C3_0 C -0.337058973884494 0.047878679644802 0.314719393486163
S1_0 S -0.564781073349414 -0.338836831849819 0.364387880999877
H4_0 H -0.349759969815447 0.278385305442147 0.303517103017299
H5_0 H -0.693394075156784 0.302337223109206 0.328545994933401
H6_0 H -0.555334083157279 0.399304497886227 0.316351098085817
H3_0 H -0.235566988101508 0.045560272338137 0.307873673762250
O1_0 O -0.679301492067852 -0.420363663402225 0.378666164539252
O2_0 O -0.482843076502073 -0.411425260388031 0.323635062176333
C6_0 C -0.477332844960822 -0.323911706215181 0.427543960584201
C7_0 C -0.386779103994235 -0.428071653061736 0.439557311446261
C11_0 C -0.507255829155279 -0.216751773664127 0.465957985854025
H7_0 H -0.365270189003227 -0.511132356419791 0.409184028151484
C8_0 C -0.326247001954027 -0.424882462730423 0.491039258258265
C10_0 C -0.445121891061586 -0.213891380290337 0.517128316061079
H11_0 H -0.579126254003483 -0.137788297693748 0.455991000990451
H8_0 H -0.257851177655621 -0.507758570906332 0.501286505751402
C9_0 C -0.354934105073975 -0.317876127524159 0.529726343108248
H10_0 H -0.468580144655181 -0.131223818161765 0.547482883857706
H9_0 H -0.307711523700481 -0.316803417690874 0.569914825765051
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            68                                                  #
# Energy:          -17763.2018503 kJ/mol                               #
# Relative energy: 8.7603102 kJ/mol                                    #
# Density:         1.4049615 g/cm^3                                    #
#                                                                      #
########################################################################
data_vi_Z'2_rank_68
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 24.061001591212896
_cell_length_b 10.556331833257650
_cell_length_c 9.318156256763599
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.172492530565080
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.822182502321717 0.092185822239014 0.252486490446961
H1_0 H -0.836142005456518 0.185266308847945 0.251443835996682
C1_0 C -0.821748802416035 0.032110954685199 0.121167845363560
C5_0 C -0.809507751383720 0.035395852823638 0.382790261401902
C2_0 C -0.805591649081176 -0.095269800784875 0.123013374194834
N3_0 N -0.838433642375002 0.108561261969154 0.008051911176671
C4_0 C -0.797058531160719 -0.094681611299779 0.384829268116616
N2_0 N -0.809037063983075 0.107087233581000 0.501924462017291
H2_0 H -0.801349537936457 -0.142900017251430 0.021681762575191
C3_0 C -0.794596491342540 -0.157147949305603 0.254843043484837
S1_0 S -0.855175405449645 0.055129412904637 -0.149977569238690
H4_0 H -0.787232684978246 -0.140712021102831 0.488201452279926
H5_0 H -0.807631873904760 0.062092862853225 0.598937495798987
H6_0 H -0.823026459264250 0.199099518647704 0.498759024336704
H3_0 H -0.784037446469491 -0.257537619190504 0.255356085255022
O1_0 O -0.868688094356577 0.167937797102231 -0.239300641780024
O2_0 O -0.813990969847171 -0.030517870586408 -0.206282165388103
C6_0 C -0.918612941791947 -0.031812078012293 -0.147674410126637
C7_0 C -0.969075309941774 0.030953544550618 -0.183341739583692
C11_0 C -0.917768113224307 -0.159480286973470 -0.107326824644026
H7_0 H -0.968800556355370 0.130341364081127 -0.213166684819647
C8_0 C -1.019103070616869 -0.034707443448082 -0.179264569936694
C10_0 C -0.968200193000858 -0.222748829968628 -0.098479291933903
H11_0 H -0.878581953917037 -0.209587801111233 -0.084547873588410
H8_0 H -1.058429131274428 0.014234364297384 -0.207333223552026
C9_0 C -1.018854279149772 -0.160918481913496 -0.134590400439288
H10_0 H -0.967757963301591 -0.321287608916289 -0.063677725418216
H9_0 H -1.058085056626117 -0.210911112157122 -0.127842398601845
H3_1 H -0.695578837292185 0.234479910068765 0.408696005031719
C3_1 C -0.688634262823642 0.336505052966230 0.407978033832261
C2_1 C -0.676575667939823 0.400001226038843 0.538679957147232
C4_1 C -0.691938330910763 0.399312732104280 0.276860219046617
C1_1 C -0.666894952865508 0.530590922299966 0.537147247598133
H2_1 H -0.674868094524689 0.350828827485928 0.641097237632138
C5_1 C -0.682879884399618 0.530713866198920 0.276064172777990
H4_1 H -0.702635459563268 0.351184239424000 0.175161810244784
N1_1 N -0.670533186350951 0.589817209221316 0.405019999375299
N3_1 N -0.653002780265169 0.611855673874425 0.648189408221911
N2_1 N -0.686062765775104 0.601975423248172 0.155871935360103
H1_1 H -0.658089094173717 0.684184370813013 0.404199639032132
S1_1 S -0.635344600042324 0.562997201378249 0.806873565673954
H5_1 H -0.673686328212690 0.695091276889634 0.158281032580857
H6_1 H -0.686274540320318 0.556889456953446 0.058790032373983
O1_1 O -0.675357143727542 0.478099452949057 0.869462121640001
O2_1 O -0.622100176594898 0.678136481632594 0.892882128139853
C6_1 C -0.571556850784490 0.477349593095961 0.806078342117284
C7_1 C -0.558988666618089 0.386034784757107 0.912609113509020
C11_1 C -0.533340361189187 0.509160151109811 0.707881899211171
H7_1 H -0.589314335697537 0.362885648771039 0.988328469527650
C8_1 C -0.507047359163143 0.326965322833321 0.921166583645848
C10_1 C -0.481696932266640 0.448364254490818 0.716641225491128
H11_1 H -0.543845400963285 0.581424920738973 0.626844772478477
H8_1 H -0.496309310831586 0.258188813364150 1.006222891062704
C9_1 C -0.468497193180348 0.357634026846961 0.823265880297229
H10_1 H -0.451479084267184 0.473330116164983 0.641057096468458
H9_1 H -0.427990584041607 0.311299788299367 0.831399633329867
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            69                                                  #
# Energy:          -17763.1418451 kJ/mol                               #
# Relative energy: 8.8203155 kJ/mol                                    #
# Density:         1.441873892 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_69
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.416812293271995
_cell_length_b 10.548994227460380
_cell_length_c 12.485938376285652
_cell_angle_alpha 104.210703779945447
_cell_angle_beta 107.194579978029211
_cell_angle_gamma 86.919893835984112
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.910653813346951 0.421851923928427 0.132869266849290
H1_0 H 0.912826770069526 0.522969221672895 0.156066285638269
C1_0 C 0.795529715902722 0.360128129724185 0.148112243160457
C5_0 C 1.030349787820875 0.361012511203154 0.104326297256419
C2_0 C 0.806227592090595 0.224910893825472 0.138224185711374
N3_0 N 0.685231605525226 0.442842325416701 0.166840032575784
C4_0 C 1.040761606131528 0.225618978823997 0.093027527517763
N2_0 N 1.129856670808452 0.435765482228855 0.087833559197667
H2_0 H 0.717291661435374 0.173145395736063 0.149122189752956
C3_0 C 0.928695423588137 0.160495163755136 0.110828968705305
S1_0 S 0.565118071851165 0.414960473882120 0.225041873070500
H4_0 H 1.132735877091700 0.174653315898951 0.066972685873121
H5_0 H 1.234632884443308 0.401595634350787 0.095202140111280
H6_0 H 1.130114146185802 0.535855615492507 0.118118365060709
H3_0 H 0.935081141983669 0.055183664938274 0.102365373927829
O1_0 O 0.430921116887354 0.484772596630181 0.176374108075816
O2_0 O 0.540312364885806 0.277831405813559 0.220955173898685
C6_0 C 0.633827900636538 0.498216538033933 0.373369683005979
C7_0 C 0.761076181783963 0.451658403042866 0.442496615855656
C11_0 C 0.559393660387105 0.606241721604338 0.419022789159659
H7_0 H 0.817337195750046 0.366652486256569 0.405669524016026
C8_0 C 0.813875385565959 0.514274112314594 0.559242506573442
C10_0 C 0.613187992035861 0.668160974410936 0.535919494221337
H11_0 H 0.459581922058268 0.639540680576851 0.363792483497147
H8_0 H 0.911553055504457 0.477252683283172 0.613949436117186
C9_0 C 0.739647922935815 0.622352059026047 0.605738980445274
H10_0 H 0.555926356312848 0.752117960923565 0.572903771859220
H9_0 H 0.780552102219046 0.671317605654346 0.696853468624997
O1_1 O 0.973528443395231 0.679456534068818 0.254344170356387
S1_1 S 1.039247855321772 0.789846778410960 0.231302846265402
N3_1 N 1.172721714763808 0.729114201225278 0.181473034126164
O2_1 O 0.930278355857769 0.862842885751567 0.158977236550027
C6_1 C 1.120166954347107 0.900602864973958 0.366835754703603
C1_1 C 1.273396278263918 0.804511396016920 0.165376841431791
C7_1 C 1.224489380267647 0.853105125564534 0.452678863069381
C11_1 C 1.078526324387613 1.031286099572341 0.385937430566061
N1_1 N 1.395635102102394 0.736310045569568 0.144321697594702
C2_1 C 1.271277544619729 0.938347304296268 0.168891791614002
H7_1 H 1.253844911274008 0.750386219351786 0.436324137943147
C8_1 C 1.287910637694898 0.938376298562043 0.559406484005632
C10_1 C 1.142971638201151 1.115810181058147 0.492995369975949
H11_1 H 0.995703062729223 1.065317417556661 0.318162685499911
H1_1 H 1.402188279342328 0.639561127843933 0.149963803315117
C5_1 C 1.513228501429005 0.789596346957014 0.126584371155369
H2_1 H 1.177711125152801 0.995771919672729 0.185293565463400
C3_1 C 1.389182622014814 0.995088540267627 0.149905983404379
H8_1 H 1.367422818015191 0.902261874554519 0.627809157839711
C9_1 C 1.247504857381702 1.069595580895503 0.579136104275127
H10_1 H 1.110991227606270 1.217798212237382 0.509731819891442
C4_1 C 1.509059511372318 0.923039587676669 0.127181326903435
N2_1 N 1.627935297420713 0.712544202065018 0.111238938115117
H3_1 H 1.389321139545872 1.099464421496757 0.154025508035272
H9_1 H 1.296149668483206 1.136121766584418 0.662635481432611
H4_1 H 1.601201383830477 0.967279445224559 0.112857392401858
H5_1 H 1.724219226612698 0.757818194051136 0.117883950320415
H6_1 H 1.638125264924719 0.620334548093275 0.126127929374390
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            70                                                  #
# Energy:          -17763.0723271 kJ/mol                               #
# Relative energy: 8.8898335 kJ/mol                                    #
# Density:         1.433412992 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_70
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.131888473457863
_cell_length_b 23.810659537183568
_cell_length_c 10.649754895580205
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 86.125043803549232
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.613729520546373 0.924170622320012 0.210401748118167
H1_0 H -0.605045633295748 0.918201959565341 0.113635150638698
C1_0 C -0.750617349382344 0.914715262984454 0.268560807599218
C5_0 C -0.488171116314531 0.930592196500367 0.270899761999303
C2_0 C -0.761041032964384 0.910780989130910 0.400163340752466
N3_0 N -0.856889215148833 0.910238109507090 0.185485791124434
C4_0 C -0.498787970236682 0.929107999648139 0.403066637836558
N2_0 N -0.361367909594684 0.937168131844168 0.200429614970881
H2_0 H -0.867037954309942 0.902964432293266 0.449263087055954
C3_0 C -0.634552058218876 0.918324499163782 0.464997159692999
S1_0 S -1.003917052930097 0.876558145089376 0.222196552128968
H4_0 H -0.400288889022939 0.934989584344991 0.453197776323794
H5_0 H -0.266777849334491 0.929744453200877 0.243409880779074
H6_0 H -0.356906805659685 0.930412246187166 0.104845112663245
H3_0 H -0.641081828668884 0.915834155131627 0.567450791210219
O1_0 O -1.092451476085279 0.896602286361786 0.334033140712493
O2_0 O -1.085289633895576 0.875444830304151 0.107058559447707
C6_0 C -0.950503871650446 0.805958357802680 0.250302447300910
C7_0 C -0.842397417546748 0.781662302777798 0.168180272642327
C11_0 C -1.019988982605844 0.775515023705770 0.349001306883665
H7_0 H -0.789057810758582 0.806470676389581 0.092351504561618
C8_0 C -0.804346856271438 0.725747906986460 0.185779799588479
C10_0 C -0.981419835096863 0.719410276644881 0.365428207213232
H11_0 H -1.102304691681383 0.796035849300484 0.411751507695184
H8_0 H -0.719630701777634 0.706351282756904 0.123214882752395
C9_0 C -0.873559665705071 0.694746785840013 0.284172642469084
H10_0 H -1.034076920716090 0.695163266920413 0.442578424631381
H9_0 H -0.841281032230691 0.651361538042515 0.298529044426923
O1_1 O -0.591063099915486 0.884206558892595 -0.029415175108221
S1_1 S -0.489053843246319 0.892871380215580 -0.140602578837590
N3_1 N -0.342833367406803 0.917753272205028 -0.088404410338545
O2_1 O -0.549601005457124 0.925986693790643 -0.241726779638000
C6_1 C -0.447180836875678 0.824562128561557 -0.201482894584598
C1_1 C -0.226215800291825 0.933550021858447 -0.166930069724687
C7_1 C -0.488973237756305 0.777924584747095 -0.128145736021626
C11_1 C -0.371316587434882 0.817958400127799 -0.319305210825519
N1_1 N -0.097478639015984 0.936645129083807 -0.107416330164683
C2_1 C -0.219163269785650 0.946355637216931 -0.295513803011943
H7_1 H -0.548405539285469 0.784096531498560 -0.037333816229451
C8_1 C -0.454365406861800 0.724179238703989 -0.172814792785901
C10_1 C -0.334553714221918 0.764065492924135 -0.361303211095569
H11_1 H -0.340966496136285 0.854175591330265 -0.377332531162404
H1_1 H -0.100090869512199 0.921240053269807 -0.016132358466858
C5_1 C 0.035171565245634 0.951490972133293 -0.163722789235215
H2_1 H -0.319645415545812 0.947059670794225 -0.344091717312221
C3_1 C -0.083699542057807 0.959367610459960 -0.356835007905021
H8_1 H -0.488222342733494 0.687709896824808 -0.116397961066268
C9_1 C -0.376139287388894 0.717159598823733 -0.288860405056906
H10_1 H -0.274513931782067 0.758414031015615 -0.452115107687377
C4_1 C 0.043734228018634 0.962630418473847 -0.293510261365399
N2_1 N 0.150326301591743 0.954294378753710 -0.091425362728315
H3_1 H -0.078679081191458 0.967116030687135 -0.457796279745739
H9_1 H -0.346429468107319 0.675416277150411 -0.323365257746530
H4_1 H 0.148931506492698 0.973739493894024 -0.340468386337475
H5_1 H 0.144706479776456 0.938147540499568 -0.001736496002459
H6_1 H 0.252232713338098 0.956326352751919 -0.136234891317635
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            71                                                  #
# Energy:          -17763.0644779 kJ/mol                               #
# Relative energy: 8.8976827 kJ/mol                                    #
# Density:         1.447631014 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_71
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.767257720708191
_cell_length_b 9.831800627647402
_cell_length_c 10.805847290025008
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.736386994307566
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.096006989424736 0.281401447912190 0.863155977965156
H1_0 H -0.042905382627426 0.267591201268464 0.785946639062266
C1_0 C -0.137766238376023 0.167075867956159 0.924595145025061
C5_0 C -0.120449942011470 0.412550278302050 0.897689069074068
C2_0 C -0.206703454005089 0.188607426265583 1.032111646034696
N3_0 N -0.104084227524725 0.048905088848723 0.869815431521180
C4_0 C -0.189612918577812 0.433388433808295 1.005486550054533
N2_0 N -0.080650358427827 0.513935050379325 0.826087426988981
H2_0 H -0.236354734096259 0.101311920298366 1.085250812683114
C3_0 C -0.230988642762161 0.321210526040822 1.070598712255122
S1_0 S -0.165320330451526 -0.094293327504021 0.901284872364911
H4_0 H -0.208714692410721 0.536611328573176 1.035184043292469
H5_0 H -0.094889945397230 0.612329876237592 0.852689934937303
H6_0 H -0.022635887468880 0.501814907527651 0.752156029681767
H3_0 H -0.284246843907741 0.337322842561634 1.154426588713665
O1_0 O -0.084190450345383 -0.196272425952494 0.843188288346988
O2_0 O -0.193480503802643 -0.117666453618330 1.031616832836359
C6_0 C -0.309270894851146 -0.098281684586654 0.817427943478094
C7_0 C -0.410317799116300 -0.022965512437770 0.860449631548959
C11_0 C -0.317973865378559 -0.172156708464295 0.707422551223862
H7_0 H -0.402673944920776 0.034056913943095 0.946424705073314
C8_0 C -0.520371166353024 -0.020833754248110 0.791076877828705
C10_0 C -0.428678000932145 -0.169142428377721 0.638879892487470
H11_0 H -0.239667461411135 -0.231627162623445 0.675193948284339
H8_0 H -0.598994319707292 0.038537850943620 0.823236281144553
C9_0 C -0.529534926100796 -0.093428173907799 0.680175053459028
H10_0 H -0.435174692679005 -0.226037619072791 0.552501669723598
H9_0 H -0.615196705526366 -0.090399024956620 0.625664067452958
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            72                                                  #
# Energy:          -17763.0535476 kJ/mol                               #
# Relative energy: 8.9086130 kJ/mol                                    #
# Density:         1.437364194 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_72
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.135041814404815
_cell_length_b 10.640440474700783
_cell_length_c 12.079634898239688
_cell_angle_alpha 93.056696666840523
_cell_angle_beta 79.687789161610851
_cell_angle_gamma 93.458670072433151
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.620465095737944 0.393684445353352 0.870975597443010
H1_0 H 0.629510309520261 0.482666824074344 0.838179396853741
C1_0 C 0.751557058478410 0.335479001937589 0.868149594391738
C5_0 C 0.481578852596609 0.337807785415668 0.899535496959780
C2_0 C 0.740547353806796 0.208647317179045 0.895701257168741
N3_0 N 0.874508195322486 0.413059259197760 0.837182421379437
C4_0 C 0.470065268177712 0.209680408434328 0.924639689902150
N2_0 N 0.363984010125197 0.408281530426703 0.901296585716777
H2_0 H 0.841477111809796 0.161447444040090 0.898852708453331
C3_0 C 0.599998874352725 0.147637735124195 0.921288426695744
S1_0 S 1.031988803382085 0.358304585032724 0.784550962217305
H4_0 H 0.360426919420031 0.163192598393535 0.946751560558419
H5_0 H 0.376289768072774 0.495973204907191 0.868075090085624
H6_0 H 0.262671036001202 0.362161954431409 0.903221633954539
H3_0 H 0.592856909522597 0.047991805229288 0.939074964410853
O1_0 O 1.137566278959056 0.468209344617551 0.767149651899638
O2_0 O 1.078666674644460 0.258613989398680 0.848613907078905
C6_0 C 1.015591662314432 0.294868750074717 0.647737183170217
C7_0 C 1.070163478218890 0.367788288955833 0.555051710898420
C11_0 C 0.941769519593726 0.177369100638261 0.634602081329701
H7_0 H 1.128723703947238 0.458004980635799 0.567319945204560
C8_0 C 1.049353240543752 0.323462584955171 0.448007769590759
C10_0 C 0.918934473640156 0.135572013657917 0.527509812094525
H11_0 H 0.902899252202225 0.119437414988691 0.706448406074196
H8_0 H 1.094945020297103 0.378755018557814 0.375377449928894
C9_0 C 0.972370398386142 0.207999121109387 0.434471153550845
H10_0 H 0.861464014413477 0.044580110741978 0.516192937165079
H9_0 H 0.955695014810137 0.172801607943219 0.351176361664318
O1_1 O 0.636970329455545 0.600580733924922 0.745545932651593
S1_1 S 0.555946750250264 0.717168621017916 0.751498997835154
N3_1 N 0.391918929227032 0.682249570896682 0.815294205802298
O2_1 O 0.632645491873946 0.828246591337620 0.797915285936180
C6_1 C 0.541116753406140 0.748045971108206 0.610487157120388
C1_1 C 0.283720806725354 0.766768034601851 0.827718419849849
C7_1 C 0.617870816981993 0.852734673448609 0.559086839746337
C11_1 C 0.455297331285224 0.663403306395716 0.552677160115702
N1_1 N 0.142530495130736 0.710363164159655 0.847191231067030
C2_1 C 0.295782300205659 0.898414565867374 0.822560615136998
H7_1 H 0.682224043107018 0.917053909022380 0.607142902677443
C8_1 C 0.609496626240063 0.872616365940756 0.447224343512690
C10_1 C 0.447404483148697 0.684382880433140 0.441088446205353
H11_1 H 0.395829121668333 0.582585024917799 0.594897990416222
H1_1 H 0.136489062513839 0.613036043335663 0.833973868032367
C5_1 C 0.013874656376676 0.772336023540718 0.861653832254356
H2_1 H 0.405378627647071 0.946166336850302 0.807769444404255
C3_1 C 0.165768037026721 0.964885042493084 0.839317506045003
H8_1 H 0.668078046093020 0.954467773997014 0.406151292790248
C9_1 C 0.524521189603652 0.788858069643176 0.388549655669129
H10_1 H 0.381484106933807 0.618780182835882 0.395074601888952
C4_1 C 0.025152016047145 0.904628380981349 0.860419444468688
N2_1 N -0.115741782884159 0.703325809811039 0.873880254788469
H3_1 H 0.173228541548044 1.067267561896046 0.835521028860674
H9_1 H 0.517788456871633 0.805331059525408 0.301447052409062
H4_1 H -0.075990776380597 0.956098020789343 0.873106989349831
H5_1 H -0.207093949616732 0.746431121308608 0.859618552247093
H6_1 H -0.117197301180774 0.606994194395687 0.860589602521129
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            73                                                  #
# Energy:          -17763.0289223 kJ/mol                               #
# Relative energy: 8.9332383 kJ/mol                                    #
# Density:         1.465294162 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_73
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 9.113449150611165
_cell_length_b 11.527897624736202
_cell_length_c 21.512520469007335
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.327983276594104 0.620767361574264 0.462677759563799
H1_0 H 0.331365065486146 0.688787970329908 0.493913506725996
C1_0 C 0.459004955492146 0.582524035151577 0.438118629841176
C5_0 C 0.195493402352243 0.568606410479292 0.453552664325510
C2_0 C 0.456954786901876 0.477617623567837 0.405311829839878
N3_0 N 0.572883728480702 0.655884916219144 0.449487876295014
C4_0 C 0.192351012441000 0.464157930868462 0.419742980321626
N2_0 N 0.075676781065092 0.619454883551439 0.476950404532689
H2_0 H 0.559203250892295 0.440245508036585 0.389120038863680
C3_0 C 0.323472174090180 0.420055179325255 0.397480423390847
S1_0 S 0.719541889036738 0.649757514817584 0.409166881540558
H4_0 H 0.088163408352527 0.420205216424179 0.413138143167390
H5_0 H 0.079022148217042 0.698235127221618 0.499299930299297
H6_0 H -0.023524912192648 0.588746934476665 0.462712082872946
H3_0 H 0.321937884687904 0.337744722966547 0.372714062690088
O1_0 O 0.808675055596828 0.749381166649929 0.429240992112762
O2_0 O 0.796976692310769 0.537874152823305 0.410207188735434
C6_0 C 0.664727569038792 0.676255364475742 0.330947474433922
C7_0 C 0.673334733517819 0.587843202449435 0.286866258114661
C11_0 C 0.604591390197727 0.784476877697282 0.316148194631836
H7_0 H 0.723868026166895 0.505532786295625 0.299229450886428
C8_0 C 0.616758028781031 0.606912319007461 0.227451352371604
C10_0 C 0.548007122240482 0.802209958167455 0.256758367375597
H11_0 H 0.603465704946294 0.853416129913043 0.350801908992159
H8_0 H 0.623429775898448 0.538971918765559 0.192436952948511
C9_0 C 0.551830921120514 0.712891516858055 0.212778153737842
H10_0 H 0.501014760558770 0.885999991830874 0.244606732385468
H9_0 H 0.503763369883689 0.725822123279911 0.166940768122074
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            74                                                  #
# Energy:          -17763.0117712 kJ/mol                               #
# Relative energy: 8.9503894 kJ/mol                                    #
# Density:         1.461072698 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_74
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.674576691939903
_cell_length_b 10.822101773012568
_cell_length_c 11.541711617403305
_cell_angle_alpha 86.989419611938771
_cell_angle_beta 70.258827532986970
_cell_angle_gamma 92.564386810747976
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.554646657837081 0.598202080803593 0.369876642666751
H1_0 H 0.600002124256124 0.533819781458855 0.307469819198029
C1_0 C 0.643406640604603 0.651278588910288 0.428807483781353
C5_0 C 0.411479963575898 0.624326377715539 0.390093508946100
C2_0 C 0.579999476428287 0.735059584041305 0.516871634359977
N3_0 N 0.781382437440444 0.612025986792574 0.389400863564887
C4_0 C 0.348372735923078 0.708628971032610 0.478878084151117
N2_0 N 0.340639933619577 0.571158759183308 0.322736736997974
H2_0 H 0.643881086843012 0.774476219380125 0.568519424873245
C3_0 C 0.433632274168044 0.761937232328078 0.540346809784460
S1_0 S 0.911610608740251 0.666580240292152 0.430251516542177
H4_0 H 0.234025948463029 0.728141497737809 0.497569581625782
H5_0 H 0.384025318958122 0.501521016582880 0.265806778415133
H6_0 H 0.230887495697336 0.583930064422353 0.344224201544090
H3_0 H 0.385174117456002 0.826635666561514 0.609643555856132
O1_0 O 0.873009094264186 0.688447500449704 0.561862278117936
O2_0 O 1.031347365087118 0.584377468325705 0.380424740280741
C6_0 C 0.974549337963989 0.814347124562874 0.348001178108442
C7_0 C 1.077623139778697 0.818514827198418 0.228513956536810
C11_0 C 0.922096736637441 0.923107621421128 0.402670209237748
H7_0 H 1.120917348696945 0.733752894260766 0.187730281020959
C8_0 C 1.128138402076563 0.933345162262699 0.163866142964370
C10_0 C 0.972922896863227 1.037430251945565 0.336461970066165
H11_0 H 0.845139947974817 0.918375873492718 0.496765654246390
H8_0 H 1.210510223963485 0.937647939139993 0.071990572843723
C9_0 C 1.075378330633190 1.042435766673639 0.217184056987596
H10_0 H 0.934327292535090 1.122882042873159 0.378383010188714
H9_0 H 1.115048730188760 1.131327788201468 0.165189829738483
O1_1 O 0.661546484164017 0.405754093428544 0.188902257608526
S1_1 S 0.590216826763672 0.337432524111505 0.114315560694235
N3_1 N 0.424972999049156 0.374492634348551 0.161096648338401
O2_1 O 0.668829080642022 0.349826985123536 -0.018963804991638
C6_1 C 0.584943591937975 0.176651291921267 0.161886381758212
C1_1 C 0.324819312961744 0.357083312362318 0.103970884747676
C7_1 C 0.718300960415248 0.123472661879626 0.147932884697302
C11_1 C 0.451490429795568 0.106045798602523 0.211735670981180
N1_1 N 0.184356044561066 0.376631392706493 0.180379993571964
C2_1 C 0.341878040545454 0.324951503470255 -0.015740434362064
H7_1 H 0.822188799690716 0.179051292507477 0.109556937565288
C8_1 C 0.717100016263450 -0.001549822062236 0.184229065402799
C10_1 C 0.451398661100232 -0.018999833542470 0.248009757754222
H11_1 H 0.348320666489853 0.148411494952285 0.223574804903929
H1_1 H 0.169487528434832 0.382607352480173 0.272547926789226
C5_1 C 0.062839064992925 0.376610350279440 0.145417126721305
H2_1 H 0.450917010965294 0.309123221843988 -0.078149803502032
C3_1 C 0.218481202688843 0.321004306353618 -0.052709847829272
H8_1 H 0.820561909965517 -0.043225194705688 0.173644934435921
C9_1 C 0.583822010378245 -0.072480414304022 0.234413939809219
H10_1 H 0.347540220639032 -0.074486941208083 0.286868232122086
C4_1 C 0.079980554339663 0.347797522107198 0.024238489664167
N2_1 N -0.065203139354204 0.399389280211687 0.231050235758807
H3_1 H 0.230968070066121 0.299527613364654 -0.146696274594741
H9_1 H 0.583033474751043 -0.169567669261584 0.263972668242112
H4_1 H -0.013706390509602 0.350240447814456 -0.007429930381690
H5_1 H -0.157370491373301 0.403164691058998 0.206657181435159
H6_1 H -0.064303958972578 0.448484931296075 0.303953375934198
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            75                                                  #
# Energy:          -17763.0112323 kJ/mol                               #
# Relative energy: 8.9509283 kJ/mol                                    #
# Density:         1.469231471 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_75
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 17.057347990590678
_cell_length_b 9.085548631129324
_cell_length_c 14.556845786857878
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.631520915105341
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.545770518674794 0.507896456717981 -0.355602154036152
H1_0 H -0.507586699760980 0.502102919064241 -0.302207508154930
C1_0 C -0.585256099079053 0.381598224397106 -0.377729909402046
C5_0 C -0.547563904471255 0.636760128290120 -0.403525805051309
C2_0 C -0.630176906079401 0.385853797743012 -0.455940481535780
N3_0 N -0.574796310096749 0.269532918559027 -0.317220058169715
C4_0 C -0.592140254320839 0.641173392226864 -0.482518294343404
N2_0 N -0.505541448520576 0.751095346136710 -0.374037245401666
H2_0 H -0.662388779842515 0.289026076292895 -0.476036339816172
C3_0 C -0.631885196211709 0.515290295624487 -0.507452286507776
S1_0 S -0.598291983269219 0.104667071646923 -0.340142026017937
H4_0 H -0.592965646761669 0.741554837925390 -0.522866733345733
H5_0 H -0.480147708332156 0.750200312225753 -0.311509390384324
H6_0 H -0.514379279240518 0.850975911100988 -0.403891571858497
H3_0 H -0.664961406878332 0.517038256391433 -0.569885369173869
O1_0 O -0.564838049846765 0.049933706034358 -0.428372680438679
O2_0 O -0.576803753792868 0.018266149755809 -0.259001035718431
C6_0 C -0.702190042309508 0.086505312821549 -0.343712625051812
C7_0 C -0.750628134531620 0.173153194515418 -0.286125685734704
C11_0 C -0.733441512859508 -0.019994530228442 -0.400892670336802
H7_0 H -0.725112239127997 0.258018292690354 -0.243943852835085
C8_0 C -0.831499205639580 0.150626345334337 -0.284831187219295
C10_0 C -0.814542368590327 -0.040179245576265 -0.399614323574829
H11_0 H -0.694615893950092 -0.084980936966664 -0.445944213265867
H8_0 H -0.869827717119141 0.220227786892937 -0.241738281432289
C9_0 C -0.863522776401765 0.043446349223711 -0.340951835874662
H10_0 H -0.839950403621439 -0.120398330542943 -0.445132393161350
H9_0 H -0.926594190552308 0.025017795528243 -0.339241666938586
H9_1 H -0.573035346705898 0.584804799146496 -0.149618300053603
C9_1 C -0.636348114376757 0.588331968459347 -0.156106596515961
C8_1 C -0.671450108231094 0.712938661426551 -0.192550889308098
C10_1 C -0.682076210513193 0.468865654947668 -0.126048084740353
C7_1 C -0.752829934621435 0.718599490337020 -0.198928572660265
H8_1 H -0.635805269029430 0.806151593863599 -0.215999444851462
C11_1 C -0.763316888333682 0.473408129725599 -0.132305546586272
H10_1 H -0.653925381175435 0.373232328768429 -0.096702592769903
C6_1 C -0.798089562079099 0.598379607117800 -0.169099132260138
H7_1 H -0.781411292692208 0.815052680679269 -0.226688763480502
H11_1 H -0.799763306605696 0.382372778031570 -0.107184225176836
S1_1 S -0.902061605328509 0.601304123073427 -0.178571125729892
N3_1 N -0.926873764026324 0.481004410605746 -0.250383894318830
O1_1 O -0.922936852650150 0.752983938988035 -0.204136115356827
O2_1 O -0.935471465242334 0.551269024358117 -0.089093845697561
C1_1 C -0.906568731192813 0.486884688157152 -0.341349868291524
N1_1 N -0.947216694562343 0.386434801710309 -0.392206329371530
C2_1 C -0.850682477838753 0.574113202898001 -0.388855731576494
H1_1 H -0.991613274148346 0.329957719594244 -0.356286187160507
C5_1 C -0.934567737988466 0.361846520288448 -0.484200850161640
H2_1 H -0.817811112782857 0.655638064229356 -0.352222968023876
C3_1 C -0.838468895522368 0.554643804607969 -0.483293508194388
C4_1 C -0.878630895270644 0.449557710221202 -0.531972850037100
N2_1 N -0.977989109335520 0.257771263612941 -0.523663792655231
H3_1 H -0.795796991143472 0.624233636473923 -0.520269668689949
H4_1 H -0.869115774998717 0.435973012329153 -0.605726178463430
H5_1 H -0.963238850881892 0.224699446006814 -0.588526640698862
H6_1 H -1.009573540116996 0.183068451017237 -0.484264671157276
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            76                                                  #
# Energy:          -17763.0031488 kJ/mol                               #
# Relative energy: 8.9590118 kJ/mol                                    #
# Density:         1.393683612 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_76
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 24.475658541860881
_cell_length_b 10.465576293335564
_cell_length_c 9.280342940835714
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.365455819390618
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.577368835229839 0.589240540537203 0.822407342434259
H1_0 H -0.592087688642883 0.682311048479207 0.821073009919251
C1_0 C -0.577535397758183 0.528467038682473 0.954080055937728
C5_0 C -0.562751238275752 0.533400389047262 0.694248483824023
C2_0 C -0.559265014611474 0.401729347090039 0.956038843581322
N3_0 N -0.596867125529446 0.604294668455198 1.063123182038371
C4_0 C -0.547299292665946 0.404342663460742 0.694985933457987
N2_0 N -0.563337817977734 0.605831134684517 0.574465186089913
H2_0 H -0.556951248024451 0.352839541710123 1.058628393917515
C3_0 C -0.545288034558543 0.341343879008262 0.826071558908176
S1_0 S -0.611760674906372 0.554025431628283 1.220842432943356
H4_0 H -0.535758063916465 0.358851424721117 0.593508209749173
H5_0 H -0.561967704612090 0.560107479298998 0.477467953071478
H6_0 H -0.579644700895414 0.696089920524532 0.575310077404011
H3_0 H -0.532995529535012 0.241398895363863 0.827791836875930
O1_0 O -0.572329367276237 0.464668689579418 1.282655767249332
O2_0 O -0.621941501630094 0.669516731882266 1.308549382933835
C6_0 C -0.676364964980726 0.473835562670069 1.217776360962483
C7_0 C -0.716280837013276 0.507968671871995 1.321275562241334
C11_0 C -0.686186877806373 0.377573880869934 1.116927595476713
H7_0 H -0.708001414730525 0.582981405565891 1.398641165084713
C8_0 C -0.766689174223290 0.445649867906109 1.322948112770907
C10_0 C -0.736807012142852 0.316462276584305 1.119487750974286
H11_0 H -0.654887901568963 0.350157739376102 1.037304104939969
H8_0 H -0.797973476554888 0.471611834208787 1.403246953971495
C9_0 C -0.777039165223791 0.350456676184078 1.222310287159301
H10_0 H -0.744859939847337 0.241567209596345 1.041393338727582
H9_0 H -0.816289469747681 0.301820093240348 1.223391067847340
H8_1 H -0.705372245764269 0.540069382896747 0.836667019961803
C8_1 C -0.739203230253730 0.572059775588215 0.771973022197155
C7_1 C -0.787291464440586 0.500944322083600 0.771159897543078
C9_1 C -0.734459711796010 0.684192144308306 0.690756551172819
C6_1 C -0.830368416056482 0.543244977209395 0.687539849172590
H7_1 H -0.791405579102327 0.413513240949111 0.834016977350819
C10_1 C -0.778119748812982 0.726642836177147 0.609910628332616
H9_1 H -0.696681345274671 0.738740463449506 0.692154430198551
S1_1 S -0.889309206741320 0.444431371171167 0.674433877414842
C11_1 C -0.826433879290029 0.656009608816843 0.607594569066186
H10_1 H -0.774619310406525 0.814745924592188 0.547962468714179
N3_1 N -0.903397576356775 0.390040356988382 0.830779499342777
O1_1 O -0.932526212282917 0.520959122773470 0.608519036726094
O2_1 O -0.871974770565995 0.332688814904690 0.587515903399224
H11_1 H -0.860625761769404 0.687450000359303 0.544277757507660
C1_1 C -0.919263276558850 0.468265672193315 0.941470454198686
N1_1 N -0.919942675596131 0.407281350064093 1.072870710003654
C2_1 C -0.934369304229409 0.597160417076087 0.939611651350763
H1_1 H -0.905228989485271 0.314206754759495 1.073931795832766
C5_1 C -0.935950708186552 0.462177977727737 1.200608497008220
H2_1 H -0.935079265121094 0.647552607753044 0.837620443744146
C3_1 C -0.950136667005410 0.656487361534921 1.069237421964683
C4_1 C -0.951440081949486 0.591542020270649 1.199260959567364
N2_1 N -0.936418188173665 0.389776389220969 1.319699022064055
H3_1 H -0.962139659439137 0.756805830237361 1.068531030601640
H4_1 H -0.965273995691685 0.635929666811396 1.299465714452377
H5_1 H -0.921634895043899 0.297831692922940 1.319971501012837
H6_1 H -0.941582229141147 0.434191901350443 1.416932160952692
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            77                                                  #
# Energy:          -17763.0002786 kJ/mol                               #
# Relative energy: 8.9618820 kJ/mol                                    #
# Density:         1.38783849 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'1_rank_77
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 8.744687996183226
_cell_length_b 15.293416602493551
_cell_length_c 8.921363601287419
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.571534632123140 0.889067683953226 0.574320797036006
H1_0 H -0.504541191484864 0.945065363314900 0.576296089165317
C1_0 C -0.640726360143337 0.864969999540317 0.706367092038593
C5_0 C -0.576565489218102 0.842829009533370 0.443965875656200
C2_0 C -0.718737723027071 0.784959799225504 0.707190343595756
N3_0 N -0.620933846910622 0.925090837989848 0.817356286569846
C4_0 C -0.655705336762581 0.763130636645562 0.443550589567565
N2_0 N -0.500974688300649 0.875610560310300 0.323985025727039
H2_0 H -0.771698433278178 0.761659572618483 0.809382226288764
C3_0 C -0.723065107950287 0.735271877753185 0.576181235791294
S1_0 S -0.700367177732465 0.913910547038848 0.976515069942564
H4_0 H -0.661572753688997 0.724836965756047 0.341245126712557
H5_0 H -0.464400622158000 0.939233833649298 0.325297080446247
H6_0 H -0.537738685413384 0.853657826487805 0.221956681017942
H3_0 H -0.779954828873141 0.671988780879217 0.578431812392706
O1_0 O -0.671966177437113 0.829424325069506 1.050697165744557
O2_0 O -0.652400581032515 0.990490870927923 1.064856367606602
C6_0 C -0.901389870872415 0.924809167037463 0.952507284110008
C7_0 C -0.955910026999665 0.998397557470364 0.876184326279262
C11_0 C -1.000954517232424 0.862692663708769 1.012019621414769
H7_0 H -0.876115609266672 1.045810837451708 0.829702716853678
C8_0 C -1.112770597460527 1.009197372590458 0.858890906362122
C10_0 C -1.158272788571698 0.874669525711676 0.994614126334901
H11_0 H -0.956106755096545 0.805569334694394 1.069737905848431
H8_0 H -1.156552724051605 1.065562093995831 0.798284200053191
C9_0 C -1.213876925124529 0.947153729483099 0.917264885845905
H10_0 H -1.236134914856158 0.825729385918631 1.039374548839653
H9_0 H -1.336416247190815 0.954209968522655 0.899152383258521
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            78                                                  #
# Energy:          -17762.8598016 kJ/mol                               #
# Relative energy: 9.1023589 kJ/mol                                    #
# Density:         1.399488788 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_78
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 15.053063483611199
_cell_length_b 9.702182648144749
_cell_length_c 21.731243510362631
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 131.790113003444361
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.123750899135415 0.251703965503186 0.523213458975852
H1_0 H -0.121878964968852 0.240078586983904 0.571082631729734
C1_0 C -0.131473667768874 0.134794472889837 0.483665765588133
C5_0 C -0.120661712475514 0.383595601038175 0.502442382960096
C2_0 C -0.137114857163209 0.153559446851543 0.417336472944927
N3_0 N -0.131145683786455 0.015460986744687 0.516674057713481
C4_0 C -0.125456725964025 0.402036510730842 0.436184573203245
N2_0 N -0.111820138004402 0.487636205528045 0.546873566366317
H2_0 H -0.137587969675616 0.064011354081975 0.387361910380764
C3_0 C -0.132996861388871 0.286628271777399 0.395255256791985
S1_0 S -0.188752889760974 -0.121562001039652 0.463172799653265
H4_0 H -0.120564360325925 0.506082682415606 0.420184909471563
H5_0 H -0.117646446051391 0.474790399698774 0.590967489812554
H6_0 H -0.122579481512122 0.586655526530482 0.527043518216723
H3_0 H -0.133632507558253 0.297925260980300 0.345120426422609
O1_0 O -0.150829983831129 -0.165530876969713 0.419365631110665
O2_0 O -0.172107866461823 -0.226451667821277 0.519497962081664
C6_0 C -0.345097728306463 -0.086614773377245 0.386462863990921
C7_0 C -0.409111600243554 -0.126238678318452 0.304791529237912
C11_0 C -0.400818629065897 -0.019835520171655 0.410014563325306
H7_0 H -0.363429970712528 -0.177547152849108 0.288119402534231
C8_0 C -0.531134436620041 -0.098738403043050 0.245812586946645
C10_0 C -0.522297803507415 0.008349186150105 0.350503627365363
H11_0 H -0.349388482632062 0.009096972015245 0.474257146874113
H8_0 H -0.582616797477855 -0.130603981554948 0.181997998478329
C9_0 C -0.587165491272370 -0.030885089224887 0.268581420225142
H10_0 H -0.567040573507583 0.059826918728409 0.367937331626840
H9_0 H -0.682053555008806 -0.009143909080480 0.222178992307757
O2_1 O -0.139546875051289 0.276179300125081 0.647931370181895
S1_1 S -0.168394547595313 0.372799097861363 0.685049282951629
N3_1 N -0.145451764064923 0.520994655202443 0.666515067159590
O1_1 O -0.108764648213629 0.344874623676528 0.771056089281021
C6_1 C -0.324495905250505 0.357380461455618 0.626063444882012
C1_1 C -0.148811607892136 0.638949586345748 0.698494695703456
C7_1 C -0.370172051695997 0.382760261811923 0.663737424980540
C11_1 C -0.399796635239544 0.324119179660986 0.542184486280855
N1_1 N -0.146836188491004 0.756007786162197 0.663469567219214
C2_1 C -0.153847720683622 0.657979376890616 0.760000640893255
H7_1 H -0.310377743724539 0.405101521382507 0.729410348284248
C8_1 C -0.492935955634311 0.375827354642222 0.616351937175689
C10_1 C -0.522167408346638 0.316469143387461 0.495750602621237
H11_1 H -0.362409966396640 0.304649871926911 0.514061556374663
H1_1 H -0.142610632257672 0.744728871233694 0.618429409780669
C5_1 C -0.150219827668442 0.887865818455660 0.683733787574196
H2_1 H -0.149922952775154 0.569514449830599 0.792108022959149
C3_1 C -0.158272431170010 0.791712745983473 0.781586733397228
H8_1 H -0.529117593573783 0.394098165662278 0.645402896347323
C9_1 C -0.568719856079765 0.343047879651053 0.532677548837081
H10_1 H -0.581582496857802 0.291526376799885 0.430276301823269
C4_1 C -0.157291354818286 0.907065852364757 0.744492825145478
N2_1 N -0.148969888903183 0.990392471763517 0.643328667399269
H3_1 H -0.160872188871402 0.803065709720091 0.830221652435406
H9_1 H -0.664126230835932 0.337309281095844 0.496707851076667
H4_1 H -0.158183055289947 1.011410828714921 0.762171879942768
H5_1 H -0.130491718290681 0.975745247635879 0.606027490348232
H6_1 H -0.144402815179896 1.090459524130099 0.659816851825283
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            79                                                  #
# Energy:          -17762.8586887 kJ/mol                               #
# Relative energy: 9.1034719 kJ/mol                                    #
# Density:         1.412373935 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_79
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.830365177183458
_cell_length_b 21.549482171610144
_cell_length_c 9.230882783601270
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.882723057275456
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.143492281280479 0.828319571446149 -0.481150034353375
H1_0 H -0.166213505726676 0.781738840328033 -0.486044022000316
C1_0 C -0.156248207102118 0.858123613116589 -0.351684572760595
C5_0 C -0.120186959714625 0.856858510573725 -0.606828729397851
C2_0 C -0.146597518496160 0.922917208859272 -0.350560197788011
N3_0 N -0.177583115055099 0.818364598980789 -0.243092290836298
C4_0 C -0.107783216542835 0.921805176361460 -0.605380505719236
N2_0 N -0.112276703807836 0.821560513351299 -0.725176658636024
H2_0 H -0.154711125857202 0.947926181987842 -0.250211483745412
C3_0 C -0.123265172489782 0.953608598382902 -0.477967430532168
S1_0 S -0.223675317429374 0.841998370673840 -0.095956178176309
H4_0 H -0.087975442856050 0.944994636202224 -0.704533758107268
H5_0 H -0.111385635062513 0.843452415589205 -0.822827458763740
H6_0 H -0.136014308042109 0.775703996660274 -0.727798765972779
H3_0 H -0.116988959517936 1.004092524306528 -0.476198030771349
O1_0 O -0.239800808058269 0.785835912171015 -0.009282568459145
O2_0 O -0.154919750015089 0.890478138123895 -0.018166130470673
C6_0 C -0.362378291490506 0.872448916298719 -0.138824133522114
C7_0 C -0.449535818517084 0.830674953130164 -0.181433126925821
C11_0 C -0.383432132766055 0.935777008357735 -0.126261291541291
H7_0 H -0.431094632774151 0.781394007784693 -0.189668626586669
C8_0 C -0.559732031952479 0.852814049731398 -0.209178129378218
C10_0 C -0.494131743987253 0.957530420647971 -0.155913756316572
H11_0 H -0.314917170162445 0.967414511499995 -0.091004511068887
H8_0 H -0.628354486174768 0.820676979434315 -0.241215139840722
C9_0 C -0.581933219474681 0.916211708455565 -0.195971262362261
H10_0 H -0.511435731917131 1.006844482532425 -0.146366107347804
H9_0 H -0.668416583049321 0.933359579885044 -0.216541298972404
H9_1 H -0.316437719282567 0.900586491075146 -0.710660924066699
C9_1 C -0.404413448861195 0.889171476069351 -0.696793437295825
C8_1 C -0.461006904786301 0.919835721911096 -0.591131647714740
C10_1 C -0.460215799796874 0.844299016901737 -0.785592000249897
C7_1 C -0.574417148119381 0.906196620152510 -0.574666218363448
H8_1 H -0.416858453915432 0.954309616026341 -0.521050262951487
C11_1 C -0.573260455643809 0.829860759545577 -0.769203518940196
H10_1 H -0.415254433562228 0.820407083828469 -0.867240628321755
C6_1 C -0.629174195397414 0.861017926288698 -0.663200291833740
H7_1 H -0.620141406905800 0.929658291909115 -0.493339931551985
H11_1 H -0.617683048696086 0.794923972368025 -0.837702964150606
S1_1 S -0.769175419557564 0.837555128095615 -0.629849397829311
N3_1 N -0.830161142821855 0.815931632372549 -0.781092910719749
O1_1 O -0.822789043415946 0.889353655830771 -0.556837590434207
O2_1 O -0.754837554334881 0.781262967917002 -0.539228079985475
C1_1 C -0.850982285895579 0.857155189919849 -0.892274634998626
N1_1 N -0.860726521893490 0.829154086433495 -1.026663136807457
C2_1 C -0.861768903887662 0.921784239743584 -0.888243637858884
H1_1 H -0.836788887945208 0.782755420489768 -1.029024458341033
C5_1 C -0.876648747853224 0.859715952382036 -1.156035634138939
H2_1 H -0.856508165481340 0.945012511032044 -0.783715685733319
C3_1 C -0.879136858698751 0.954445247270976 -1.019090950739803
C4_1 C -0.887226236715103 0.924690001783742 -1.152651139383721
N2_1 N -0.879375832135417 0.826133344063160 -1.278788525485086
H3_1 H -0.886125895984378 1.004870652355277 -1.015642086017397
H4_1 H -0.901084056009799 0.949637309225695 -1.254725936760785
H5_1 H -0.872231481485176 0.848848937721233 -1.374579013752377
H6_1 H -0.862174531547604 0.779402520328718 -1.277174061234867
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            80                                                  #
# Energy:          -17762.8232385 kJ/mol                               #
# Relative energy: 9.1389221 kJ/mol                                    #
# Density:         1.486169076 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_80
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.145875676937758
_cell_length_b 9.541339574117501
_cell_length_c 10.654057719374611
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.467153478583640
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.883274818740291 0.027562277200954 -0.828392705791832
H1_0 H -0.897058673277855 0.057346317750932 -0.739240753586669
C1_0 C -0.853827168400649 0.132442490614025 -0.907209670218929
C5_0 C -0.883151637566833 -0.112190532831351 -0.855926310064395
C2_0 C -0.817211003083499 0.089967583691703 -1.020536890888118
N3_0 N -0.865481084437930 0.263174823593835 -0.861162982104559
C4_0 C -0.840928945301919 -0.154709760154425 -0.966059441314017
N2_0 N -0.919248772537604 -0.203920793088776 -0.773852857339887
H2_0 H -0.801322734826048 0.167814800668164 -1.089588711034916
C3_0 C -0.809089112438018 -0.052412387604723 -1.046271184862784
S1_0 S -0.817873294450111 0.398751184829734 -0.926014025700919
H4_0 H -0.839956370328608 -0.265727821640490 -0.988000555514249
H5_0 H -0.983737594171840 -0.178147798571273 -0.720324861562773
H6_0 H -0.921440470588385 -0.305620328321282 -0.803621482486727
H3_0 H -0.781736525287755 -0.083648237272121 -1.135152969486172
O1_0 O -0.860366846771187 0.407854205424269 -1.064607001816001
O2_0 O -0.847762219920416 0.517906285711421 -0.850925991111022
C6_0 C -0.655512784246515 0.385251048087034 -0.900211547704926
C7_0 C -0.587846968494082 0.425633703801617 -0.782107837311810
C11_0 C -0.597767877297694 0.331266472650438 -0.995722920162895
H7_0 H -0.633687878700615 0.470426999163114 -0.709684944982465
C8_0 C -0.461434818293316 0.410354752795793 -0.759342949377144
C10_0 C -0.471435445734176 0.314154327583749 -0.971063088387652
H11_0 H -0.650426015218853 0.306315095449587 -1.089213216826522
H8_0 H -0.408038865447547 0.444448008502848 -0.668557361327242
C9_0 C -0.403397076847612 0.352928303043878 -0.853179331311866
H10_0 H -0.425994512140699 0.273306213077778 -1.045558392409428
H9_0 H -0.304701582155558 0.340588164559088 -0.835354405171645
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            81                                                  #
# Energy:          -17762.8153073 kJ/mol                               #
# Relative energy: 9.1468533 kJ/mol                                    #
# Density:         1.385769712 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_81
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 15.418577046041262
_cell_length_b 9.023501507609836
_cell_length_c 8.659366221797052
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 82.655836712326121
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.135628920739109 0.498103565298439 0.402002462991426
H1_0 H -0.190630674298721 0.497126397035138 0.484749620920139
C1_0 C -0.112716243164318 0.366942674904802 0.326905699851942
C5_0 C -0.090765785129151 0.627807299897706 0.378824325039311
C2_0 C -0.034959552706852 0.365947672315595 0.223605493662350
N3_0 N -0.171964571915795 0.256718604784807 0.365250311628781
C4_0 C -0.013614765427706 0.628359712856017 0.273488146665795
N2_0 N -0.122590434689666 0.748058652104154 0.460464567880394
H2_0 H -0.012300356134040 0.264088638037580 0.165704785739232
C3_0 C 0.013308800134122 0.496603011252630 0.199595023905588
S1_0 S -0.162448173714255 0.099615993136360 0.282165997772045
H4_0 H 0.023676768954165 0.730235824472386 0.254866624229801
H5_0 H -0.100896698628826 0.848767223569456 0.417369174441901
H6_0 H -0.185097674575845 0.746785281294633 0.516403066296735
H3_0 H 0.073971463975496 0.494752862256098 0.119804288856412
O1_0 O -0.077679138429514 0.025119681443684 0.285648055257372
O2_0 O -0.238263481301233 0.012197752195629 0.350952541999514
C6_0 C -0.176510598581301 0.125036029064639 0.082709157652960
C7_0 C -0.247272318721653 0.209745711648219 0.047156578658787
C11_0 C -0.118920142020546 0.058898527017051 -0.034459642888033
H7_0 H -0.291360579218360 0.261429296245844 0.139922345672824
C8_0 C -0.259146246701883 0.229316213004851 -0.108138086570064
C10_0 C -0.131037937808109 0.080351243049402 -0.189953520118881
H11_0 H -0.064892270676347 -0.007393419107726 -0.003647532214639
H8_0 H -0.313308114468001 0.296154290388473 -0.137620746198777
C9_0 C -0.200556456148222 0.166571694428063 -0.226608064821723
H10_0 H -0.084351220693200 0.033221869625606 -0.281702300018409
H9_0 H -0.207671625909115 0.188087925180464 -0.348042086507701
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            82                                                  #
# Energy:          -17762.8073293 kJ/mol                               #
# Relative energy: 9.1548313 kJ/mol                                    #
# Density:         1.454134694 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_82
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.704863960645557
_cell_length_b 10.830573646700081
_cell_length_c 11.532751228156089
_cell_angle_alpha 86.427333956870328
_cell_angle_beta 108.646011866549713
_cell_angle_gamma 84.894744195295445
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.428480670751394 0.591666301600761 0.368924967253437
H1_0 H 0.390614578398051 0.523845279353144 0.311802703204551
C1_0 C 0.333425924118012 0.647520199511798 0.423049027866690
C5_0 C 0.568091371601476 0.620065542590584 0.386572511801806
C2_0 C 0.385827543315430 0.737910604051935 0.502476005770737
N3_0 N 0.201184914095174 0.603941934678304 0.388618858089945
C4_0 C 0.620478780888648 0.710387755397314 0.467133080064230
N2_0 N 0.645110234448429 0.563579254794752 0.323617976687206
H2_0 H 0.317238281972659 0.780264539621673 0.550498969018891
C3_0 C 0.528191749811633 0.767532119519196 0.522654160945557
S1_0 S 0.064843856442006 0.665909082657761 0.420696841882240
H4_0 H 0.731355272971579 0.733211091866539 0.482972975143571
H5_0 H 0.752016976830619 0.579437011290872 0.341971953708008
H6_0 H 0.609186159181799 0.490737468691379 0.272448591467623
H3_0 H 0.567757230883766 0.837777143521809 0.584773525649665
O1_0 O -0.050455839467968 0.584892357549702 0.374942247133739
O2_0 O 0.094419880754678 0.695472320729672 0.548709562939322
C6_0 C 0.004712479208183 0.810730561911131 0.327267327195136
C7_0 C -0.066583890588670 0.808407081241664 0.201221699278275
C11_0 C 0.032361471983850 0.923128410109215 0.378576474186725
H7_0 H -0.092294473660773 0.720490965068908 0.163311864329599
C8_0 C -0.107811351754798 0.920238405835193 0.126037133525819
C10_0 C -0.011841691011217 1.034963246170393 0.302664902978154
H11_0 H 0.086851149942682 0.922596774247415 0.476943894553585
H8_0 H -0.163068415118864 0.919508212619559 0.027830057173586
C9_0 C -0.080317144568664 1.033214320355150 0.176448621902847
H10_0 H 0.007770402715214 1.123064541994024 0.342371002142883
H9_0 H -0.112460704174497 1.119834956355928 0.116458708363097
O1_1 O 0.339180417763973 0.394376505349973 0.195046482009028
S1_1 S 0.415704357695421 0.329894690196406 0.119975751940303
N3_1 N 0.580185588076890 0.360716692755304 0.172173986666776
O2_1 O 0.344770782865775 0.351862277379152 -0.013336649345885
C6_1 C 0.421172061806044 0.166574693801458 0.158901566550821
C1_1 C 0.680882476305011 0.353096415824244 0.113493244148751
C7_1 C 0.534050917536853 0.084411885369333 0.146844999281922
C11_1 C 0.308690756702703 0.122230784538828 0.194934048399197
N1_1 N 0.818858043754114 0.368191096581798 0.190422277320530
C2_1 C 0.666277762631531 0.334064541038861 -0.008773701406426
H7_1 H 0.621302502883362 0.119306025166272 0.118744681343449
C8_1 C 0.534446917189225 -0.043317010075427 0.171001574076535
C10_1 C 0.310109055528736 -0.005878982746366 0.218985773974133
H11_1 H 0.221975505695951 0.186811312770213 0.205537725320014
H1_1 H 0.833252858767156 0.368151355689726 0.282986690741848
C5_1 C 0.939762794596910 0.372773425071894 0.154706227828856
H2_1 H 0.558642166938205 0.324193563170767 -0.071872606385762
C3_1 C 0.789317110477628 0.334096250066975 -0.046344865957083
H8_1 H 0.622241238915875 -0.107613098136567 0.161652199088922
C9_1 C 0.422441198656827 -0.088131901235430 0.206829382299293
H10_1 H 0.223583799860360 -0.041064519927064 0.247914061265107
C4_1 C 0.925615963822883 0.354059029659868 0.032354664033686
N2_1 N 1.065915782644332 0.389595312654117 0.241101355005515
H3_1 H 0.778695242409229 0.320260145472929 -0.141406144798012
H9_1 H 0.423223057150444 -0.187630474159823 0.226228808198128
H4_1 H 1.020224916250225 0.358016136561643 0.001905202537234
H5_1 H 1.062023398795905 0.434276218608336 0.315438235017215
H6_1 H 1.155914606605882 0.399052293655940 0.214871493293744
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            83                                                  #
# Energy:          -17762.7897799 kJ/mol                               #
# Relative energy: 9.1723807 kJ/mol                                    #
# Density:         1.468082719 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_83
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 24.540306897422219
_cell_length_b 7.303359852559926
_cell_length_c 12.588534316779354
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.095457133746578
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.487578362585485 1.218262696549271 -0.596394067012784
H1_0 H 0.468681216449781 1.195071160954219 -0.670102566891047
C1_0 C 0.543677740315281 1.204723124703257 -0.592694418229017
C5_0 C 0.456339873747653 1.254117531443054 -0.510024211003806
C2_0 C 0.569704724481675 1.229361731972791 -0.493520975183253
N3_0 N 0.566054115713237 1.167085197566990 -0.688393096727811
C4_0 C 0.482478452438312 1.283468300170069 -0.411554438465201
N2_0 N 0.401731724307366 1.261820845422006 -0.524013889581519
H2_0 H 0.613414689478998 1.213316958367082 -0.485882945324597
C3_0 C 0.538704066380057 1.268468229768516 -0.405028528638666
S1_0 S 0.630240293402167 1.125158928532789 -0.695365539098286
H4_0 H 0.457744869753919 1.312154260601286 -0.342955920288782
H5_0 H 0.385110192926298 1.190640244777325 -0.587551437191946
H6_0 H 0.379944265903953 1.246377569004204 -0.456656347617263
H3_0 H 0.559596243197797 1.284746353788329 -0.328545585796902
O1_0 O 0.651450860092180 1.003141491634574 -0.612186660188772
O2_0 O 0.638455984871227 1.063139873410259 -0.804890562002491
C6_0 C 0.665720872959415 1.337204920655968 -0.680031868404107
C7_0 C 0.701615628287905 1.360754817291974 -0.593916092816214
C11_0 C 0.658331741343945 1.475363253871382 -0.756000173037546
H7_0 H 0.706550053298188 1.250992692693431 -0.536226055673239
C8_0 C 0.731338501540455 1.523134144705426 -0.584393975926656
C10_0 C 0.687823134763993 1.637425079349756 -0.745388429345722
H11_0 H 0.630731142061584 1.455417163115203 -0.823804575017757
H8_0 H 0.760285450683167 1.540812172352274 -0.518492414837914
C9_0 C 0.724493865766933 1.660796642985052 -0.660104692536983
H10_0 H 0.682123108454644 1.747394190411023 -0.802826860338478
H9_0 H 0.747576278996599 1.787411443725863 -0.653273570847070
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            84                                                  #
# Energy:          -17762.6972415 kJ/mol                               #
# Relative energy: 9.2649191 kJ/mol                                    #
# Density:         1.393323004 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_84
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P -4 2_1 c'
_symmetry_Int_Tables_number 114
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
5 -x+1/2,y+1/2,-z+1/2
6 x+1/2,-y+1/2,-z+1/2
7 -y+1/2,-x+1/2,z+1/2
8 y+1/2,x+1/2,z+1/2
_cell_length_a 16.062513587077870
_cell_length_b 16.062513587077870
_cell_length_c 9.212344664031313
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.605507183676506 0.256867942015075 0.801137282940300
H1_0 H 0.637942462745574 0.200896414490644 0.798029352216169
C1_0 C 0.572585588549275 0.278972159889358 0.933515579881392
C5_0 C 0.588911680445570 0.295691990304685 0.672960288436752
C2_0 C 0.515256247617559 0.344732172558997 0.935208321069916
N3_0 N 0.601595124685243 0.230897469621335 1.044126020085768
C4_0 C 0.533671531719081 0.363569296981519 0.674700471957013
N2_0 N 0.626365295352828 0.266814993959631 0.552530271872808
H2_0 H 0.486262203950079 0.363328234374123 1.036447696082159
C3_0 C 0.496560444033571 0.385381680283696 0.805300772947821
S1_0 S 0.553434089371782 0.226088411491528 1.194630963689901
H4_0 H 0.519231639078047 0.395089165721119 0.573419141990663
H5_0 H 0.603224840929901 0.285820827160119 0.454758684369943
H6_0 H 0.658199967062010 0.211383490029056 0.552715549355693
H3_0 H 0.450491979864657 0.435073357560518 0.806001940784909
O1_0 O 0.598320578736245 0.163617609892727 1.282063137134093
O2_0 O 0.541350533789556 0.306164928094822 1.270193426004525
C6_0 C 0.453520581083249 0.183079421478852 1.159130791551755
C7_0 C 0.448652855020325 0.111576388237962 1.072867642668236
C11_0 C 0.383138228523484 0.217680774413410 1.223750169929517
H7_0 H 0.504670942900498 0.086187197182077 1.023262972571492
C8_0 C 0.371434746986839 0.074274573347498 1.051596432580923
C10_0 C 0.306088132701436 0.179666814838175 1.201785245775925
H11_0 H 0.389402229309380 0.272767302819652 1.291354381769845
H8_0 H 0.366479891297890 0.018690037494298 0.984471249082210
C9_0 C 0.300364572414826 0.108569344526885 1.115661547877252
H10_0 H 0.250584809813940 0.204989037130256 1.253413206867068
H9_0 H 0.240003199013763 0.079535150508886 1.098513676766623
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            85                                                  #
# Energy:          -17762.6127164 kJ/mol                               #
# Relative energy: 9.3494442 kJ/mol                                    #
# Density:         1.475973958 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_85
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 9.747858294686434
_cell_length_b 10.283988525496348
_cell_length_c 22.382032185612477
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.548404730220286 0.364981650829740 0.549138954361059
H1_0 H 0.534727226329397 0.287864720325243 0.520617341544212
C1_0 C 0.433329148677130 0.422962852629200 0.573261140602771
C5_0 C 0.680219869130555 0.405051699688567 0.559400946699415
C2_0 C 0.454223254914251 0.527048181462629 0.612372043996996
N3_0 N 0.313824652792827 0.369001574217048 0.554553196339787
C4_0 C 0.701053858370252 0.510039270845869 0.598920174810054
N2_0 N 0.781784130730654 0.342863804121042 0.531966960501357
H2_0 H 0.366377806848312 0.576385249992256 0.631354133879770
C3_0 C 0.587796988340842 0.568557859863403 0.624549284545351
S1_0 S 0.169496283528400 0.408000781788094 0.582310208924150
H4_0 H 0.805378041927481 0.543101328633244 0.606800146451006
H5_0 H 0.768980421585902 0.268253584790599 0.501930465368562
H6_0 H 0.881142007634477 0.369277588640637 0.539631768769919
H3_0 H 0.602063011569640 0.650580286374632 0.654672827097637
O1_0 O 0.139444067752790 0.547078402971898 0.586281254030361
O2_0 O 0.068882929031125 0.330282599034446 0.548297408859362
C6_0 C 0.164602811045025 0.345753160194536 0.657179637205898
C7_0 C 0.225888140875306 0.226258806958784 0.670403413071092
C11_0 C 0.094096996906431 0.416038739231294 0.700866085247538
H7_0 H 0.283987513010909 0.174312697568980 0.636300634205890
C8_0 C 0.214477134622312 0.176225306093072 0.728178033014453
C10_0 C 0.084002873770271 0.365625977247805 0.758548582796091
H11_0 H 0.048296832166014 0.509227929735489 0.689421475348702
H8_0 H 0.262440095339158 0.083399843504152 0.738871326226552
C9_0 C 0.143702415432245 0.245732253291088 0.772100072792622
H10_0 H 0.029875222357706 0.420050891023511 0.792967866273794
H9_0 H 0.135657264626927 0.207273563133032 0.817332500090220
H9_1 H 0.676966630458980 0.258466913406470 0.689475851451180
C9_1 C 0.652890314823048 0.289317854854588 0.734772300374616
C8_1 C 0.532441293396448 0.358856434604066 0.745792783136491
C10_1 C 0.741889899760042 0.260050180701260 0.781615706265229
C7_1 C 0.501802364648692 0.400623883556423 0.803391071882004
H8_1 H 0.462648353323404 0.381489834826895 0.709387263528262
C11_1 C 0.711630556091677 0.300254696351891 0.839779893568611
H10_1 H 0.835310308003241 0.205173491120035 0.773199576235513
C6_1 C 0.591579430344747 0.370690233048212 0.850233083695234
H7_1 H 0.407987246554061 0.454996948003093 0.811653071253117
H11_1 H 0.779161259117048 0.274017930240752 0.876530870167799
S1_1 S 0.552173188633096 0.428209784324955 0.923719648055876
N3_1 N 0.405441761347403 0.372489326248006 0.941368605398459
O1_1 O 0.561619861816641 0.570111997949124 0.920782928246324
O2_1 O 0.649632301588878 0.363241555771408 0.964438062274126
C1_1 C 0.285060357547894 0.431963629265774 0.928585369335757
N1_1 N 0.172026108402966 0.367090149937035 0.951182342806805
C2_1 C 0.259456179011507 0.546251903256326 0.896303847529628
H1_1 H 0.188765083625014 0.286789904911332 0.977302737479052
C5_1 C 0.038849291725151 0.406755842982424 0.944189772244358
H2_1 H 0.345976425536655 0.602719759770815 0.880549007098158
C3_1 C 0.124748919484767 0.587725185116853 0.887895348806202
C4_1 C 0.013864813024051 0.519689414300866 0.910527408619910
N2_1 N -0.060712031883181 0.337153519151616 0.969617796310059
H3_1 H 0.105458929771097 0.677370449055750 0.863360794548887
H4_1 H -0.090858934870887 0.553454571806427 0.905052288217500
H5_1 H -0.045085040412096 0.257768832752000 0.996514333470518
H6_1 H -0.160276843569182 0.366616495028973 0.965063420954218
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            86                                                  #
# Energy:          -17762.5656212 kJ/mol                               #
# Relative energy: 9.3965393 kJ/mol                                    #
# Density:         1.474853545 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_86
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.702125147381821
_cell_length_b 21.484003129917756
_cell_length_c 11.414368234123968
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 109.305372853182732
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.814117936788868 0.437681724644402 0.831103240382170
H1_0 H -0.828026005407265 0.441050196495796 0.737863786970492
C1_0 C -0.673169198772349 0.428726880416505 0.910331159349848
C5_0 C -0.935786682844395 0.437355193194238 0.866185083638165
C2_0 C -0.654774752349269 0.414279982600742 1.034175799313580
N3_0 N -0.573411772372586 0.436782805568098 0.852111792598179
C4_0 C -0.917392598036166 0.424248420051938 0.991048113296954
N2_0 N -1.065223567390047 0.447331294055015 0.778289743392817
H2_0 H -0.544978112260892 0.407979952130317 1.098579211571096
C3_0 C -0.777742082518326 0.412454926718089 1.071888113999305
S1_0 S -0.408075868435120 0.415111595396628 0.901075826060205
H4_0 H -1.012184415299543 0.425211807580623 1.021572408344386
H5_0 H -1.157085745139024 0.448565429171864 0.803519881019818
H6_0 H -1.070663157861025 0.471475577479410 0.699977282998456
H3_0 H -0.764152581908755 0.402868527711130 1.168782114944499
O1_0 O -0.337365650353098 0.449623251519774 0.824278705967526
O2_0 O -0.331869338168859 0.418137231861292 1.035021442865125
C6_0 C -0.409349475293265 0.335227800580862 0.856398395778964
C7_0 C -0.539520032500893 0.302435677781781 0.805286005942589
C11_0 C -0.275136621167847 0.307087493387362 0.869512569226296
H7_0 H -0.643465969316191 0.324756174193926 0.794441575554348
C8_0 C -0.535677506340937 0.241317050894846 0.764790410397648
C10_0 C -0.272378200776121 0.246117047183273 0.829151222206667
H11_0 H -0.173951125484207 0.333191104282172 0.907870546346120
H8_0 H -0.637641775414476 0.215954462560245 0.724365023186533
C9_0 C -0.402440358423656 0.213383682926019 0.775295253728453
H10_0 H -0.168401829272872 0.224227761323018 0.838203457442691
H9_0 H -0.398543728527041 0.166329548417064 0.741193251540860
O2_1 O -0.970759319558568 0.546125772454032 0.622430168564354
S1_1 S -1.102151610821003 0.582987180567293 0.560539187015449
N3_1 N -1.228151371309254 0.550473790723957 0.598726875960492
O1_1 O -1.133532112283779 0.594453293305070 0.427014879294191
C6_1 C -1.076836836152727 0.657684067634442 0.633191725038316
C1_1 C -1.367981951862066 0.571372604907979 0.558974528264456
C7_1 C -0.999115372223028 0.661867629112275 0.760337994866476
C11_1 C -1.141693321945433 0.710330216820238 0.565325029902986
N1_1 N -1.452236841477274 0.546402864208955 0.624417017775091
C2_1 C -1.435944410937879 0.613430744815286 0.464230952602196
H7_1 H -0.943785937959355 0.621032747246862 0.810784773453669
C8_1 C -0.989300535944198 0.719226820840300 0.819606922208789
C10_1 C -1.130566207220166 0.767518021159937 0.625786141499305
H11_1 H -1.198724952796714 0.706659768483392 0.466123958167986
H1_1 H -1.403657660463758 0.514133065798104 0.692263034368483
C5_1 C -1.595552935226229 0.561282940148400 0.603763514629860
H2_1 H -1.375434806222358 0.631579448507143 0.407356496869042
C3_1 C -1.582477635152940 0.628824013845875 0.440490337621680
H8_1 H -0.927329396718003 0.723122640357052 0.917939929144901
C9_1 C -1.055564758260240 0.772012572788835 0.752971590576672
H10_1 H -1.180949545453739 0.808414356635786 0.572514756291352
C4_1 C -1.663507688766246 0.603488834870366 0.507872949579747
N2_1 N -1.662384208088573 0.536808413926327 0.678083847472365
H3_1 H -1.634410136965889 0.661488196944120 0.366195246390450
H9_1 H -1.047077654757447 0.816604458829853 0.800343516168614
H4_1 H -1.777720725823240 0.614967945844870 0.489515372332625
H5_1 H -1.616596267019886 0.501395428185137 0.740072120750998
H6_1 H -1.771928930187681 0.544647122280146 0.656678128406615
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            87                                                  #
# Energy:          -17762.5594356 kJ/mol                               #
# Relative energy: 9.4027250 kJ/mol                                    #
# Density:         1.437612119 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_87
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.719465210885236
_cell_length_b 10.623853347661848
_cell_length_c 11.535459087053445
_cell_angle_alpha 93.957272931331190
_cell_angle_beta 75.787828755635459
_cell_angle_gamma 91.771620053170068
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.956034416898660 0.107170928837545 0.118007075006119
H1_0 H 0.957430753924079 0.036756610772922 0.175094589256852
C1_0 C 1.085051364077400 0.163730614897108 0.067378500970347
C5_0 C 0.828868921413408 0.138068782350633 0.097244596721870
C2_0 C 1.083834877926725 0.259999612216490 -0.009356350942226
N3_0 N 1.194555054275288 0.114264668251114 0.101215649842384
C4_0 C 0.828586180414773 0.233178007693411 0.018395981748231
N2_0 N 0.711678929458806 0.078661506842243 0.155979204647690
H2_0 H 1.183146344221731 0.304284780210127 -0.052965188932896
C3_0 C 0.955778637364437 0.292477541637599 -0.032818971589742
S1_0 S 1.350898238573438 0.171242443633047 0.070258298662740
H4_0 H 0.728973029371408 0.257143076552335 -0.000804714453495
H5_0 H 0.617782543476182 0.091491086172810 0.133305356167714
H6_0 H 0.716734237130691 0.002421335669011 0.205780053701008
H3_0 H 0.956162958346725 0.366140069960754 -0.094085996868514
O1_0 O 1.434927997282076 0.081794181338536 0.115414454941948
O2_0 O 1.408897934376366 0.203489148816965 -0.054732304047732
C6_0 C 1.350891517323524 0.314484870365521 0.160983278677352
C7_0 C 1.334925727660204 0.305543993048391 0.283976587934218
C11_0 C 1.368255083132145 0.431370952205286 0.110509460193803
H7_0 H 1.316415382148365 0.214244673984406 0.322732521576823
C8_0 C 1.341453260627771 0.415051893950237 0.356241547478563
C10_0 C 1.373483845162760 0.540766338647089 0.183982439982005
H11_0 H 1.380020535783063 0.436062217270892 0.014694758631874
H8_0 H 1.330378720043776 0.408783362692989 0.451910837337359
C9_0 C 1.361601013609113 0.532414966749054 0.306269976039989
H10_0 H 1.388998349202102 0.632321034188621 0.145273966030906
H9_0 H 1.366553820342299 0.617303830013255 0.363634608624771
O1_1 O 0.939503364863881 -0.091667767495270 0.288010711713333
S1_1 S 0.817531497930518 -0.157706514593938 0.363756558299476
N3_1 N 0.685106643977760 -0.123143062227132 0.315445908446603
O2_1 O 0.804212745794140 -0.137780689100258 0.492733038448553
C6_1 C 0.843182038243342 -0.323609137020413 0.330224797612336
C1_1 C 0.547231497978987 -0.140302813155406 0.373877451791589
C7_1 C 0.957737118720439 -0.378655660448100 0.360079756293664
C11_1 C 0.748412516045626 -0.396937986504364 0.279897048825972
N1_1 N 0.456333398080918 -0.125815647243235 0.300966715215783
C2_1 C 0.486057751474267 -0.166854242357580 0.492676919103230
H7_1 H 1.030477841688178 -0.321258151320450 0.400454840986277
C8_1 C 0.977990923530336 -0.508128512002670 0.337724487358286
C10_1 C 0.768502720697602 -0.526882560341699 0.259348494824063
H11_1 H 0.660416035462331 -0.353010724456955 0.256196787093096
H1_1 H 0.502707075023129 -0.121841756844227 0.210811423891224
C5_1 C 0.311381071803921 -0.127492982340669 0.337915068594531
H2_1 H 0.553696806112725 -0.176785569175728 0.553233828645520
C3_1 C 0.338346327925662 -0.173706292952728 0.531629759305948
H8_1 H 1.067856223347966 -0.551288056308789 0.359412100730456
C9_1 C 0.883572076833666 -0.582074234843049 0.287475678313621
H10_1 H 0.694311762945789 -0.584409724189716 0.220707206378864
C4_1 C 0.249594625609095 -0.154046326983777 0.457353451593523
N2_1 N 0.239318658189053 -0.107485837836902 0.255820472872155
H3_1 H 0.292152520204425 -0.191321950971663 0.625088803153016
H9_1 H 0.900910459374971 -0.682985870998118 0.269811138620143
H4_1 H 0.134928108935201 -0.151043603630822 0.490386218789094
H5_1 H 0.287475287177037 -0.057239155669777 0.184215732037391
H6_1 H 0.131009417301571 -0.101946359927573 0.281190924512760
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            88                                                  #
# Energy:          -17762.5521136 kJ/mol                               #
# Relative energy: 9.4100470 kJ/mol                                    #
# Density:         1.430250668 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_88
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 6.339622998232404
_cell_length_b 9.166335865633632
_cell_length_c 19.941706030640518
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.503360068635629
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.737614895649595 0.448312838130290 -0.709444199592479
H1_0 H -0.625014013331701 0.453024924749313 -0.745575457039024
C1_0 C -0.788926751060508 0.576199892084649 -0.677852461922870
C5_0 C -0.833629743221548 0.317133898268519 -0.700107720962920
C2_0 C -0.954859837684152 0.571056208390020 -0.633655512342745
N3_0 N -0.663131280698290 0.690029771755862 -0.693910218881612
C4_0 C -0.999589219354694 0.311251259764485 -0.655713897842833
N2_0 N -0.763692367716888 0.200666247020816 -0.733136129781742
H2_0 H -1.004549995692752 0.670116297125339 -0.609171517485881
C3_0 C -1.056773080254515 0.438286060113805 -0.623596739280889
S1_0 S -0.684868566063716 0.844663993873200 -0.658538753848653
H4_0 H -1.077735780658704 0.207828236294234 -0.647820900161830
H5_0 H -0.627771523984124 0.203617675929745 -0.759089214269437
H6_0 H -0.817432529765650 0.100770629979453 -0.719314243167809
H3_0 H -1.185107040920792 0.433469595515349 -0.589017281423549
O1_0 O -0.506238898262493 0.932304704399551 -0.680847128788112
O2_0 O -0.891826343592664 0.915763865773096 -0.668320021082012
C6_0 C -0.638671287153727 0.819227522425155 -0.570343966450962
C7_0 C -0.746791453656748 0.906000344885898 -0.525759281327991
C11_0 C -0.485242169758225 0.719601607095592 -0.547439914064502
H7_0 H -0.864265494604995 0.983353529804505 -0.545162182680306
C8_0 C -0.697034168259330 0.894735700336714 -0.457203566152577
C10_0 C -0.438718623470142 0.707496330267752 -0.478691916713451
H11_0 H -0.403618516471873 0.653145917936608 -0.583369414305172
H8_0 H -0.773806784164479 0.965655693557856 -0.421865185368448
C9_0 C -0.543318797354014 0.795907695203544 -0.433738490222337
H10_0 H -0.319170034851326 0.630299772191204 -0.460233105031240
H9_0 H -0.503463667894260 0.790290448506616 -0.380183625987759
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            89                                                  #
# Energy:          -17762.5348688 kJ/mol                               #
# Relative energy: 9.4272917 kJ/mol                                    #
# Density:         1.423532465 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_89
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.615445691389821
_cell_length_b 9.400478969403219
_cell_length_c 26.147607683041091
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.164124033465583
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.438848170801361 0.742111111544469 -0.164204938394170
H1_0 H -0.339593609257090 0.736286378051922 -0.140841921642448
C1_0 C -0.500668911088325 0.874972365365863 -0.169818149382086
C5_0 C -0.500486375838219 0.619683461010757 -0.185599331723645
C2_0 C -0.636145108575324 0.884771455396861 -0.199654108790365
N3_0 N -0.417518750721582 0.977874984159716 -0.143856890450271
C4_0 C -0.636832208890920 0.629458196730678 -0.215606337895025
N2_0 N -0.428666277091229 0.497834825294900 -0.175773427794010
H2_0 H -0.685974762186445 0.988184477414835 -0.205585044639097
C3_0 C -0.701818048618641 0.761534688692943 -0.221715510915260
S1_0 S -0.472096767841118 1.134936256953492 -0.136772439114015
H4_0 H -0.686591209698144 0.534470809274499 -0.234126054753982
H5_0 H -0.326590981290331 0.494969583997148 -0.155831723286378
H6_0 H -0.475529367863336 0.402745718914107 -0.187104975513706
H3_0 H -0.808332300819524 0.769322530874588 -0.244050859989722
O1_0 O -0.348220577659633 1.213600578766455 -0.109461933285968
O2_0 O -0.544133018361596 1.204869609899328 -0.184687400729982
C6_0 C -0.595650962098308 1.128541084743951 -0.093223933622244
C7_0 C -0.675507362798303 1.250634217881820 -0.088655472879932
C11_0 C -0.607548524991892 1.008552744779544 -0.062940636715038
H7_0 H -0.666180123945650 1.343137141171929 -0.112778778648493
C8_0 C -0.767319973392029 1.252280282445808 -0.052998281914083
C10_0 C -0.700918568573224 1.010844605918739 -0.027675588686473
H11_0 H -0.543291093564162 0.915106887805627 -0.066329097426881
H8_0 H -0.828577684030507 1.347858485835915 -0.049184626558791
C9_0 C -0.780104752159634 1.132641634058159 -0.022432840210113
H10_0 H -0.710113197237888 0.917633581896020 -0.003793595859960
H9_0 H -0.850466118453101 1.134939463140870 0.005955913778162
O2_1 O -0.167534892834463 0.718842571297596 -0.103124332556692
S1_1 S -0.060094381456824 0.643087353928579 -0.126401604327463
N3_1 N -0.116892146141071 0.483604638189631 -0.134255434184606
O1_1 O -0.023477538614585 0.709151134880866 -0.173360249187441
C6_1 C 0.096809864683054 0.639572996896293 -0.078734816616723
C1_1 C -0.050595524481812 0.380970273770724 -0.157705870896973
C7_1 C 0.228972827034874 0.642516086859182 -0.093842639266514
C11_1 C 0.084630492108688 0.628489585231841 -0.026406095049420
N1_1 N -0.103855052515731 0.246887384864675 -0.151743837420749
C2_1 C 0.059175229781274 0.392409694881413 -0.186189521459648
H7_1 H 0.236759278488683 0.654915786530101 -0.134545958906680
C8_1 C 0.350323488216528 0.632161260415603 -0.055803849430480
C10_1 C 0.206260515755368 0.618089733528446 0.011178396518469
H11_1 H -0.019555275090629 0.628025561931551 -0.015685091231496
H1_1 H -0.189931488461721 0.239475802098337 -0.132765814788010
C5_1 C -0.055929489789974 0.124841822591920 -0.171084163346764
H2_1 H 0.100274161113182 0.496651902056092 -0.193074850015141
C3_1 C 0.110983104579386 0.269029377058699 -0.205997546122036
H8_1 H 0.454036153712829 0.634424683341968 -0.067136467494698
C9_1 C 0.339114988040575 0.619881679383351 -0.003536143053113
H10_1 H 0.197748366521884 0.608071039085999 0.051945233448923
C4_1 C 0.056365880447425 0.135920550700601 -0.198701996336510
N2_1 N -0.120022318168633 0.002048565706099 -0.163518086636200
H3_1 H 0.196593434485260 0.277186219771435 -0.228037001687836
H9_1 H 0.433892856594290 0.613882002021449 0.026061850011826
H4_1 H 0.093348588739535 0.040504437628924 -0.215379917748172
H5_1 H -0.209101537807088 -0.002945719838454 -0.146995737892881
H6_1 H -0.077245200383404 -0.092290400741589 -0.172414355121107
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            90                                                  #
# Energy:          -17762.5288824 kJ/mol                               #
# Relative energy: 9.4332782 kJ/mol                                    #
# Density:         1.403581455 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_90
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 24.182553776012288
_cell_length_b 10.702672850942497
_cell_length_c 9.312629594986458
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.786871234337582
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.446974109672311 0.094819278836749 0.862395965576349
H1_0 H -0.447388856636988 0.190637298057084 0.871021193665602
C1_0 C -0.433309720155915 0.028773264109207 0.991302496066798
C5_0 C -0.448769806276515 0.046740362908922 0.726099398873490
C2_0 C -0.420602314890599 -0.097888659414762 0.981024544010290
N3_0 N -0.434636678023942 0.100058554934749 1.111820460964794
C4_0 C -0.436892461418488 -0.080860123470086 0.714828073663068
N2_0 N -0.461810598498675 0.125177914509590 0.611266459424904
H2_0 H -0.410340940648220 -0.153172490118256 1.080378367585380
C3_0 C -0.422579105993348 -0.150317162380023 0.842741362182702
S1_0 S -0.397530469649871 0.065074129525447 1.267111997155994
H4_0 H -0.438471015774121 -0.120628737106784 0.606706628600012
H5_0 H -0.450084450114504 0.099310110057300 0.516345464474812
H6_0 H -0.459105480881815 0.220259865113476 0.627734006161561
H3_0 H -0.413134252488411 -0.249304043783165 0.835582522998008
O1_0 O -0.410703718383688 0.160782378137493 1.369557226079481
O2_0 O -0.402008366799089 -0.063227219875481 1.318055798379858
C6_0 C -0.325785887494805 0.088710389698927 1.252972074387504
C7_0 C -0.283603316382511 0.017048302495674 1.340230321923423
C11_0 C -0.312970594881168 0.179382604592069 1.156618367053990
H7_0 H -0.294781241039826 -0.053237079703183 1.413831194328022
C8_0 C -0.227477928012731 0.037060490087688 1.330739621994760
C10_0 C -0.256714121636377 0.197968957028238 1.147905585826609
H11_0 H -0.346392879247994 0.234113999268882 1.088969838735677
H8_0 H -0.194100102716106 -0.017634059159652 1.398451318693282
C9_0 C -0.214183455930074 0.127145058352438 1.234980332919431
H10_0 H -0.245819537895169 0.268446462257591 1.074004736857401
H9_0 H -0.170544452044463 0.144135824759221 1.228512086895533
H10_1 H -0.293457600005110 -0.004510982757182 0.880873987215214
C10_1 C -0.262521403036715 -0.042827343409497 0.822697567009317
C11_1 C -0.213190538839000 0.023719784874661 0.819821335512973
C9_1 C -0.272084305100139 -0.158331738438898 0.751835449843914
C6_1 C -0.173766394162162 -0.026228692075536 0.744805996662330
H11_1 H -0.205248367745418 0.113326562030428 0.875386563041453
C8_1 C -0.232327534579631 -0.207646862611146 0.677727007771378
H9_1 H -0.310556413120211 -0.210200451250429 0.755063978505972
S1_1 S -0.110718918506591 0.059655125295060 0.739433319161479
C7_1 C -0.182835088364683 -0.141720721986616 0.674065170679543
H8_1 H -0.239514491786012 -0.298058182241816 0.623477558027312
N3_1 N -0.088142360045890 0.113394315064114 0.900079892269550
O1_1 O -0.072562588456942 -0.027141051729253 0.684063103033977
O2_1 O -0.126305778205916 0.170039525863687 0.645214387332007
H7_1 H -0.151255843557945 -0.179709976317118 0.618097910865501
C1_1 C -0.075094221447089 0.035488814599497 1.017607823544262
N1_1 N -0.072565596393687 0.095750250881211 1.149681099864262
C2_1 C -0.065349270288829 -0.093405516039313 1.021718871856148
H1_1 H -0.085244544942620 0.188430659196269 1.144358105755496
C5_1 C -0.062050430584344 0.038093721582552 1.283308817089515
H2_1 H -0.065413894487959 -0.142738795088887 0.920032510306927
C3_1 C -0.055259001275960 -0.155095150927421 1.156745671718318
C4_1 C -0.053761334698749 -0.091937885742416 1.287294360880586
N2_1 N -0.060289118574221 0.108600240973912 1.403514601714933
H3_1 H -0.048359393899163 -0.255841729739361 1.159579904177343
H4_1 H -0.045217350445985 -0.138608221870895 1.393037569644346
H5_1 H -0.061179406900086 0.063751878871119 1.499759133958173
H6_1 H -0.072059723088868 0.201226373973750 1.396905817139763
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            91                                                  #
# Energy:          -17762.4998521 kJ/mol                               #
# Relative energy: 9.4623085 kJ/mol                                    #
# Density:         1.42332814 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'2_rank_91
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.657230107311088
_cell_length_b 9.552647708387486
_cell_length_c 23.750940150034502
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 74.210065320763263
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.422307153971504 0.030920406575425 0.177663434087187
H1_0 H -0.323380661148789 0.030699622446921 0.174231980134313
C1_0 C -0.479891978771984 -0.095425791479073 0.171212489382422
C5_0 C -0.484988875765528 0.157073030043067 0.185491418743236
C2_0 C -0.612907443702942 -0.093673128980371 0.174236816040403
N3_0 N -0.395431377837397 -0.205178669750989 0.161475876122047
C4_0 C -0.618236832189568 0.158797475215554 0.188052554263982
N2_0 N -0.416573267680872 0.273204832245518 0.189052977838941
H2_0 H -0.662141643729648 -0.191184326162108 0.170637106080151
C3_0 C -0.679467544112551 0.033722055643077 0.182213328712649
S1_0 S -0.432934666787753 -0.353757933467866 0.139652723174921
H4_0 H -0.669755761216173 0.258002382407196 0.194427504801997
H5_0 H -0.461018582103876 0.367721661183906 0.189847597514515
H6_0 H -0.317577776650529 0.274433096196455 0.183195354441496
H3_0 H -0.782133856013549 0.036078423006612 0.182990655485115
O1_0 O -0.311685077794550 -0.436598415395080 0.126491610310138
O2_0 O -0.545700258431051 -0.424013462427626 0.179285573644614
C6_0 C -0.469317746414480 -0.325476427333826 0.071567025093817
C7_0 C -0.586961323129132 -0.372262943087221 0.063254295913882
C11_0 C -0.375836475294889 -0.258815578084357 0.026704369552516
H7_0 H -0.657537774560025 -0.425079300384006 0.098618853074167
C8_0 C -0.611155448036225 -0.351905894387789 0.009006072814328
C10_0 C -0.401043263661220 -0.238835613401794 -0.027292806780513
H11_0 H -0.284196134277584 -0.224273941754404 0.034020674122258
H8_0 H -0.701930196502635 -0.388947921131574 0.001647484559680
C9_0 C -0.518833801107101 -0.285180138109780 -0.035964819491175
H10_0 H -0.328319528673382 -0.188448576828696 -0.062777816740587
H9_0 H -0.538483243060518 -0.270397293886440 -0.078181076268879
O1_1 O -0.153985863090447 0.052242847173359 0.164496628282475
S1_1 S -0.059374537787418 0.161695309388139 0.136959359944933
N3_1 N -0.118723546337156 0.304876272442107 0.166228646295890
O2_1 O 0.076342906054208 0.132833115540972 0.135513467781910
C6_1 C -0.067453520883258 0.174963174608363 0.063224331679160
C1_1 C -0.047562215066862 0.415874335543535 0.175422969749659
C7_1 C 0.010569527530304 0.274480342439135 0.026722142977309
C11_1 C -0.149536259777127 0.086640105856459 0.042734800893771
N1_1 N -0.114649468508532 0.540156417396509 0.179875953385887
C2_1 C 0.078111735557751 0.420848038968543 0.183349249215801
H7_1 H 0.074552566890666 0.342332309519116 0.043326327294877
C8_1 C 0.006225933913196 0.285050131944050 -0.031222767231267
C10_1 C -0.153439297123596 0.098379724373078 -0.015266282128312
H11_1 H -0.207749708312902 0.008437971434582 0.071627651541294
H1_1 H -0.201019138336264 0.538781314647364 0.167649334334477
C5_1 C -0.069731070708437 0.666546477401073 0.192776863548083
H2_1 H 0.133384173134082 0.324747302389845 0.180071898763932
C3_1 C 0.126701310661114 0.548742341727411 0.196570422285982
H8_1 H 0.068083741365332 0.361228076324496 -0.059995658537823
C9_1 C -0.075943669868412 0.197064683437854 -0.052076867814701
H10_1 H -0.216485316410199 0.029838971531530 -0.031997196380657
C4_1 C 0.054980693034653 0.671682537954174 0.201897966290596
N2_1 N -0.148693165259377 0.777093966200042 0.195921596810454
H3_1 H 0.223619949374482 0.552154455892219 0.203540387981108
H9_1 H -0.080013683080201 0.205456642898340 -0.097204226707942
H4_1 H 0.091500824646686 0.770400965335983 0.213664766525681
H5_1 H -0.232989707290360 0.771348296539642 0.182630335436493
H6_1 H -0.112144414442968 0.875679457399338 0.194888358735354
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            92                                                  #
# Energy:          -17762.3022167 kJ/mol                               #
# Relative energy: 9.6599439 kJ/mol                                    #
# Density:         1.460606891 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_92
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.343814035037708
_cell_length_b 9.533857528768863
_cell_length_c 27.002215761685399
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 70.491380123140232
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.581301862851294 0.475561492491913 0.154215879347508
H1_0 H -0.557676641177744 0.379237668849228 0.135265522862029
C1_0 C -0.714970371876526 0.540177055641747 0.155908325760170
C5_0 C -0.481122293618516 0.527901159189874 0.176461660583416
C2_0 C -0.746390271024679 0.671073157046444 0.180561072001837
N3_0 N -0.797370809021980 0.461738652673299 0.133092241680045
C4_0 C -0.514462073821281 0.657353462487683 0.202369290623760
N2_0 N -0.356959027207985 0.451908493479608 0.173140658030252
H2_0 H -0.851325435809216 0.724241197308212 0.183488734293768
C3_0 C -0.645646564953799 0.727003454507110 0.203515198563086
S1_0 S -0.954493333343685 0.511134716694759 0.128042071117440
H4_0 H -0.439421272330929 0.696482601782800 0.222377422135217
H5_0 H -0.334500868126490 0.357504614632544 0.154066777139512
H6_0 H -0.269612125560320 0.498843913990437 0.181527529299019
H3_0 H -0.670682748864377 0.828193288895532 0.223192301899642
O1_0 O -1.011216589687091 0.388483824291537 0.106971151040621
O2_0 O -1.062995820849668 0.571640511651248 0.176243898764200
C6_0 C -0.918274070217891 0.642013806580033 0.078225596989079
C7_0 C -0.873619055503611 0.599214215473301 0.025722206182286
C11_0 C -0.936089560707583 0.783872475311848 0.091696818002566
H7_0 H -0.863433013612351 0.487871418101846 0.016522202468900
C8_0 C -0.848018353126103 0.699837807599787 -0.013657173534402
C10_0 C -0.909311562545472 0.883920242122818 0.051877306147705
H11_0 H -0.973237682082277 0.815282806329092 0.132723564659217
H8_0 H -0.816181384818932 0.668318888980424 -0.054588295107056
C9_0 C -0.866130709750601 0.842053562096137 -0.000540737712111
H10_0 H -0.923419437471649 0.994910165642048 0.061897532600956
H9_0 H -0.845963673203758 0.920010412577125 -0.031523863051600
O1_1 O -0.506398002676965 0.210414222653708 0.108477739838119
S1_1 S -0.458131747559626 0.096417641130689 0.136154520097163
N3_1 N -0.298026474303727 0.143016541870588 0.139307321029610
O2_1 O -0.571366392515460 0.059267093630146 0.187463512234266
C6_1 C -0.432644642707325 -0.053087143061723 0.094042480435938
C1_1 C -0.223230064336646 0.077258528055749 0.168021893529626
C7_1 C -0.532703673718891 -0.070405149353624 0.065912021448332
C11_1 C -0.317589627259985 -0.150508848669196 0.089686305039605
N1_1 N -0.085582093954655 0.139193917223345 0.162619305039040
C2_1 C -0.262938352926522 -0.041508415580460 0.200177630039866
H7_1 H -0.620441922760592 0.007372999097856 0.069035711026028
C8_1 C -0.515985386577116 -0.186142251050355 0.032891442638310
C10_1 C -0.302392108020759 -0.266153868464883 0.056745499216606
H11_1 H -0.239401993013052 -0.137225450163171 0.111365960046100
H1_1 H -0.058311907775121 0.229300323752145 0.139577888193506
C5_1 C 0.015561404433523 0.091530019760082 0.185449488228137
H2_1 H -0.372406641777621 -0.089983847839214 0.206506315908641
C3_1 C -0.161537534627419 -0.093034841961235 0.223656147913960
H8_1 H -0.591585806414091 -0.198894693722288 0.010101428899231
C9_1 C -0.401159704412547 -0.284037217033942 0.028246879983668
H10_1 H -0.211877112606641 -0.341218792519957 0.053497936393289
C4_1 C -0.022667730861663 -0.029434543912166 0.216785588595276
N2_1 N 0.145450730617232 0.163252708371782 0.176417106353030
H3_1 H -0.191345150903862 -0.186541123989431 0.248087534389354
H9_1 H -0.388082215509092 -0.373170736713659 0.001847966123158
H4_1 H 0.053290495368341 -0.066013804559162 0.236880350448394
H5_1 H 0.169430771528516 0.252265733033621 0.153757655224612
H6_1 H 0.232145164971347 0.119928131543136 0.186397359728813
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            93                                                  #
# Energy:          -17762.2238186 kJ/mol                               #
# Relative energy: 9.7383420 kJ/mol                                    #
# Density:         1.441571679 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_93
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.692753608819999
_cell_length_b 10.412145777823183
_cell_length_c 12.694464172497000
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.602381989676502
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.074529274835608 0.853537270231215 -0.413109156032570
H1_0 H 0.002369745765579 0.800934076723484 -0.369627872707465
C1_0 C -0.148690576376984 0.952135038651088 -0.359531781557549
C5_0 C -0.094567564264559 0.824368122442265 -0.517146504076235
C2_0 C -0.251606120490567 1.027329480601674 -0.416303872995575
N3_0 N -0.110678797987254 0.958216897360492 -0.256642325622970
C4_0 C -0.197908180025249 0.900213080919347 -0.573861164205564
N2_0 N -0.013640139799756 0.727059375833385 -0.558935007144597
H2_0 H -0.310639975083807 1.106719973844708 -0.377751547274468
C3_0 C -0.274193943062897 0.999687461951729 -0.522428647397530
S1_0 S -0.168699171335668 1.070962128457053 -0.181147095071223
H4_0 H -0.214339527258067 0.880094283608134 -0.656683565842030
H5_0 H -0.033254906912512 0.699276166104240 -0.634286917652642
H6_0 H 0.035952195341630 0.659713025541315 -0.511393363066999
H3_0 H -0.354245169516737 1.058448609316212 -0.566322127776909
O1_0 O -0.106416133140893 1.041481249053213 -0.077554827441379
O2_0 O -0.132923177114936 1.201493285395730 -0.219892072444506
C6_0 C -0.372825908706615 1.060285292866855 -0.166418133157125
C7_0 C -0.439520424742460 0.943301863012318 -0.135997840294545
C11_0 C -0.462748373174956 1.168983347977773 -0.182470849638994
H7_0 H -0.367375763862235 0.859767735867071 -0.122294182755004
C8_0 C -0.598665352815583 0.936051648229272 -0.121800164852383
C10_0 C -0.621997057133619 1.160335177027636 -0.167835886547428
H11_0 H -0.408072393700819 1.258654815862840 -0.206541323380461
H8_0 H -0.652352451629123 0.846125039502611 -0.097160901984368
C9_0 C -0.690278212911573 1.044406657731369 -0.137569467852699
H10_0 H -0.692250891484254 1.245066994938190 -0.180550625032429
H9_0 H -0.814355363456400 1.037925570967194 -0.125172740479364
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            94                                                  #
# Energy:          -17762.1864939 kJ/mol                               #
# Relative energy: 9.7756666 kJ/mol                                    #
# Density:         1.436318795 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_94
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.041269093917927
_cell_length_b 11.774232326853710
_cell_length_c 11.853169263719444
_cell_angle_alpha 110.061412425185168
_cell_angle_beta 81.914372493728720
_cell_angle_gamma 102.820145981556422
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.313118312347649 0.834362288967331 0.599625738184054
H1_0 H 0.333601002272786 0.928465410213393 0.645375130273665
C1_0 C 0.163330474859426 0.776293593836990 0.601108543374940
C5_0 C 0.434126260242458 0.775992340357037 0.563312674034146
C2_0 C 0.133963331376321 0.647658024075262 0.565423840628022
N3_0 N 0.064962470890058 0.856325841524054 0.638621300857648
C4_0 C 0.404706243651686 0.646652056058277 0.519716649572427
N2_0 N 0.574421833708635 0.845641448583465 0.572624537645505
H2_0 H 0.017093177399424 0.599366621183809 0.565598317859999
C3_0 C 0.255335766235824 0.584959684702825 0.523823195939809
S1_0 S -0.099221193569834 0.819672306070959 0.699143502129021
H4_0 H 0.499526855579780 0.598603757957887 0.485911512546855
H5_0 H 0.660979389015232 0.803113596950796 0.573069965783826
H6_0 H 0.589547079330740 0.938475916236710 0.619721999189676
H3_0 H 0.232045496521935 0.484605065113398 0.491182174805887
O1_0 O -0.164425650924269 0.932418456466640 0.743438429969179
O2_0 O -0.199558109211400 0.712592530043885 0.622676222777204
C6_0 C -0.066209158298190 0.783027314919057 0.826286143831781
C7_0 C -0.153331091375321 0.679453756252182 0.850796243306000
C11_0 C 0.050458719334685 0.859341089953393 0.898543347754911
H7_0 H -0.243990318667352 0.622532171285358 0.793458587194398
C8_0 C -0.121348441522912 0.651026181661313 0.948749811823320
C10_0 C 0.081163032949308 0.829807060102795 0.995980352083712
H11_0 H 0.116813279955048 0.939888354485132 0.877781621793364
H8_0 H -0.187155731733658 0.569816572808309 0.968447404985014
C9_0 C -0.003758755468266 0.725177653462222 1.020292315626417
H10_0 H 0.170874941456344 0.888854985374055 1.053296897336594
H9_0 H 0.021782176986679 0.700842972226073 1.095149182158018
O2_1 O 0.358720840176660 1.065835789410687 0.760697630084605
S1_1 S 0.480254273376409 1.175042841909339 0.774645958205217
N3_1 N 0.629229695011005 1.122738855599458 0.708429407919763
O1_1 O 0.445655000310040 1.272391173052971 0.737067341299582
C6_1 C 0.509597080476667 1.237413707408115 0.931053965851480
C1_1 C 0.765629764251147 1.197734713878565 0.700555432334511
C7_1 C 0.479200012621711 1.158362729257560 0.999957231160631
C11_1 C 0.565178946407273 1.362988644030346 0.982575428425182
N1_1 N 0.885455427620373 1.135668640396685 0.671085507183407
C2_1 C 0.800588081663499 1.324147893502157 0.717701416665189
H7_1 H 0.432239097092260 1.061436104749382 0.958476618702430
C8_1 C 0.505889712091098 1.205997102329552 1.121721884102321
C10_1 C 0.592428415954500 1.409859493239090 1.104577153092816
H11_1 H 0.583213795060568 1.423393805646810 0.928219170540355
H1_1 H 0.861323674305044 1.047344241501171 0.676637749632235
C5_1 C 1.034017252294885 1.187319006089622 0.655102428394007
H2_1 H 0.709049309885853 1.375209433707267 0.736027135624549
C3_1 C 0.952475121245059 1.379984130305239 0.704119791649523
H8_1 H 0.478669142588540 1.145548247249984 1.176543804569398
C9_1 C 0.563274997688428 1.331343764800763 1.173711344326375
H10_1 H 0.633422224258469 1.508127571832579 1.145880037532244
C4_1 C 1.069830581288244 1.314333420289455 0.672581795424595
N2_1 N 1.137375492251337 1.113601397228606 0.623301422970951
H3_1 H 0.979284334650813 1.478534288587086 0.718421993217599
H9_1 H 0.583105768702753 1.367804972534212 1.269055532562609
H4_1 H 1.187712057931660 1.357412937134097 0.661213923370604
H5_1 H 1.109492618529687 1.026674355182544 0.631078518221911
H6_1 H 1.247764772637939 1.155947144231031 0.635194146698926
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            95                                                  #
# Energy:          -17762.1353102 kJ/mol                               #
# Relative energy: 9.8268503 kJ/mol                                    #
# Density:         1.401200513 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_95
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 12.264841885065541
_cell_length_b 20.653589150037224
_cell_length_c 9.498857764611097
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.812900986147568
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.442166382085556 0.671891663613813 -0.267762325324088
H1_0 H -0.410442276655001 0.718634276220140 -0.264908433534287
C1_0 C -0.444939951668536 0.642835973335203 -0.137865137908657
C5_0 C -0.468235282991001 0.641685822245138 -0.397692165125385
C2_0 C -0.477423827435986 0.577953410481746 -0.139586811207609
N3_0 N -0.413504771712265 0.683078466329902 -0.023481598800003
C4_0 C -0.500252185510314 0.576332261001063 -0.399487316235330
N2_0 N -0.460840890303561 0.675586361405541 -0.516229911116677
H2_0 H -0.482659586864790 0.554211522506934 -0.039263849767501
C3_0 C -0.504426610325010 0.545775541152822 -0.270900566059053
S1_0 S -0.367176254221810 0.654959787721093 0.132082195823801
H4_0 H -0.524640872465111 0.552201153184577 -0.502065575083033
H5_0 H -0.439295822527369 0.723874373526642 -0.514187660027257
H6_0 H -0.465924494789896 0.651670513230268 -0.611000604194281
H3_0 H -0.530097689450826 0.495269812604464 -0.270814199291073
O1_0 O -0.334177528851065 0.711797555849051 0.224557302396882
O2_0 O -0.439549453840518 0.609510088960467 0.190955845798950
C6_0 C -0.241789324687872 0.613117823053446 0.120116817789901
C7_0 C -0.169342851544634 0.641128341746570 0.039968709084619
C11_0 C -0.214710210131275 0.555673732687194 0.195942074614111
H7_0 H -0.192754398849638 0.685509305501408 -0.019758058864794
C8_0 C -0.067291927530215 0.611759283890658 0.038829158776587
C10_0 C -0.112060454697228 0.526746546111057 0.194247768127368
H11_0 H -0.272644500834684 0.533456831614235 0.255209821099676
H8_0 H -0.010365357399391 0.633233828546205 -0.023219482684962
C9_0 C -0.038326732865843 0.555028154177405 0.117010651354993
H10_0 H -0.091293026975232 0.481856863238277 0.253144681688324
H9_0 H 0.041880524518772 0.532708130836986 0.116670283074002
H9_1 H -0.234190420933743 0.698762513007397 -0.372073597627114
C9_1 C -0.147474234849950 0.688780222252872 -0.373885399674959
C8_1 C -0.064934953558757 0.720377936204182 -0.277249371888118
C10_1 C -0.118849831747375 0.645713445315492 -0.474402661022848
C7_1 C 0.046874674680450 0.709091155762660 -0.280209987580608
H8_1 H -0.087627238763940 0.754482550746872 -0.200169162564351
C11_1 C -0.007656642404356 0.634196601422252 -0.478998088282038
H10_1 H -0.183401332801775 0.621634309539757 -0.550652299116215
C6_1 C 0.074568500435618 0.666179417817852 -0.381610945169348
H7_1 H 0.111404862382422 0.733308166743265 -0.204122535807625
H11_1 H 0.014725415658522 0.600991403286350 -0.558071101500691
S1_1 S 0.216419597258307 0.648530516415968 -0.385363492621821
N3_1 N 0.237181310200326 0.672318956045391 -0.536714057038972
O1_1 O 0.232686881135776 0.579566551332187 -0.354244419710655
O2_1 O 0.282845748302821 0.692712952886504 -0.279915290012656
C1_1 C 0.249279185521248 0.633899495982615 -0.648313688797120
N1_1 N 0.272425426990324 0.669385686078606 -0.761956855850685
C2_1 C 0.243298606251535 0.566440802468621 -0.665302158906713
H1_1 H 0.276398308579763 0.719048020677169 -0.751002044535910
C5_1 C 0.290193721344116 0.644319717538299 -0.888602443153849
H2_1 H 0.226609369994234 0.536598899498743 -0.577983762074912
C3_1 C 0.260096856677186 0.539610599261062 -0.794609682774325
C4_1 C 0.283164417998670 0.576895469276080 -0.906903540978116
N2_1 N 0.314941920943499 0.686236238852071 -0.985395244736618
H3_1 H 0.254983741437039 0.487215057946414 -0.807860267952327
H4_1 H 0.296279391916981 0.555721169468045 -1.006982899059796
H5_1 H 0.315869030158419 0.671124721578018 -1.087342240120694
H6_1 H 0.302268330927258 0.734900178814679 -0.976250496076203
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            96                                                  #
# Energy:          -17762.0738640 kJ/mol                               #
# Relative energy: 9.8882966 kJ/mol                                    #
# Density:         1.444876949 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_96
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.411083470564542
_cell_length_b 10.467919980205885
_cell_length_c 11.910092552182503
_cell_angle_alpha 96.511221770325449
_cell_angle_beta 79.508007416518126
_cell_angle_gamma 92.348021953229960
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.375528006677612 0.562341073820518 0.863741090632025
H1_0 H 0.384703378759101 0.653378991105729 0.836360252848852
C1_0 C 0.501372842855899 0.494721937955723 0.848364485662285
C5_0 C 0.239895621344887 0.511934652663898 0.893997154223558
C2_0 C 0.487430547308922 0.363506741139266 0.863794270668800
N3_0 N 0.621229361107738 0.569253698770009 0.822357287562072
C4_0 C 0.225603476914563 0.381079852508796 0.909259792315515
N2_0 N 0.127940258342891 0.592299891670471 0.907259917475693
H2_0 H 0.584192356481055 0.307605241356668 0.852575140215393
C3_0 C 0.350006520552888 0.309290019080639 0.893226235823611
S1_0 S 0.776003463220186 0.516357292683880 0.763355637337909
H4_0 H 0.118527803064606 0.339584379381448 0.934536968757784
H5_0 H 0.030399099724018 0.552389804061841 0.895706165122155
H6_0 H 0.143772974325584 0.680687125523955 0.875749959639766
H3_0 H 0.340792734897608 0.207273146737730 0.904531904485026
O1_0 O 0.882627732570542 0.603140408663204 0.811462127361446
O2_0 O 0.797297843039759 0.379104366659959 0.765685102440222
C6_0 C 0.793732195226920 0.545436990138555 0.617106560392108
C7_0 C 0.708090882475223 0.473070469700522 0.547877728240955
C11_0 C 0.893199985847128 0.637747148812432 0.573237034501644
H7_0 H 0.631529156059463 0.400852668220791 0.583407327961078
C8_0 C 0.723235236548240 0.493408968211051 0.432655134544371
C10_0 C 0.907337534834292 0.657431270414767 0.457902203626869
H11_0 H 0.959815026216665 0.691547601843822 0.628588594853375
H8_0 H 0.658497410012973 0.435789089508121 0.377938718361808
C9_0 C 0.822934121257670 0.585528437734212 0.387932334809111
H10_0 H 0.984965285237296 0.728515851108046 0.422147948425598
H9_0 H 0.834872501457324 0.601845084573412 0.298107138446308
O2_1 O 0.379993977878250 0.773705304037021 0.745224633138136
S1_1 S 0.296378422239079 0.892894821641633 0.770757721751565
N3_1 N 0.134464058754559 0.848253979795416 0.817733324921515
O1_1 O 0.358420014892968 0.993391782626869 0.845604128873082
C6_1 C 0.296780120190880 0.954016375896303 0.637062565601558
C1_1 C 0.023000465061537 0.931377162027218 0.839161807436241
C7_1 C 0.244019664814449 0.874411869635445 0.550782054655948
C11_1 C 0.352467219543453 1.077006590473908 0.618818591748504
N1_1 N -0.111082495145457 0.870518570675004 0.852073820562270
C2_1 C 0.026129528475198 1.065803422677306 0.847223093226925
H7_1 H 0.202791773264027 0.778185524176688 0.566520784613337
C8_1 C 0.247679935696824 0.918943544492247 0.444393280411671
C10_1 C 0.355611083193965 1.120585057215031 0.511995303534340
H11_1 H 0.394237626842537 1.136538108980946 0.686920912682102
H1_1 H -0.112377399267616 0.770746603997429 0.840148147055552
C5_1 C -0.239776780982678 0.932065650382704 0.870275048552911
H2_1 H 0.129320530350370 1.116997648807029 0.838368039013521
C3_1 C -0.103885678899261 1.131201416583607 0.866542171756152
H8_1 H 0.209426753914294 0.856951449388675 0.375766659713407
C9_1 C 0.303261521245015 1.042050504905807 0.425340235861332
H10_1 H 0.399972890817081 1.215741911569909 0.495829778614224
C4_1 C -0.236526509838460 1.066978563106997 0.878796077668017
N2_1 N -0.362617182473873 0.860634836109446 0.877595005710019
H3_1 H -0.102140149521318 1.235728079397858 0.871012872231423
H9_1 H 0.307717435145464 1.076730638867346 0.342046067917045
H4_1 H -0.337994150674567 1.117283007775171 0.893937681907430
H5_1 H -0.455939523535494 0.906036598755986 0.876005516152417
H6_1 H -0.362819446073165 0.762294557900373 0.858001444295335
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            97                                                  #
# Energy:          -17762.0369846 kJ/mol                               #
# Relative energy: 9.9251760 kJ/mol                                    #
# Density:         1.447383221 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_97
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.120099571122916
_cell_length_b 21.981245168731117
_cell_length_c 11.619670844273527
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 79.187050707835709
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.613013401056229 0.084846706400680 0.415815335404006
H1_0 H -0.634174142231053 0.085599919802663 0.506417928071821
C1_0 C -0.728011795367290 0.103358335510172 0.362293492284020
C5_0 C -0.469323171613455 0.075938393047239 0.360505270500373
C2_0 C -0.692203307660012 0.115576399033438 0.242020413292287
N3_0 N -0.860873181275785 0.105995617927518 0.438410112367630
C4_0 C -0.432994221003350 0.087612498402877 0.239894226401966
N2_0 N -0.371185889901055 0.055915522956080 0.425531172437948
H2_0 H -0.779975069404254 0.128411161973368 0.195561595808549
C3_0 C -0.545058276525016 0.107837159134882 0.183649473881768
S1_0 S -1.007540213332849 0.134782837906488 0.404843981298891
H4_0 H -0.318801276542207 0.081289624092336 0.194209918895621
H5_0 H -0.394810828898236 0.060230846268496 0.515486346613415
H6_0 H -0.261335324330935 0.061288360560327 0.390236444155885
H3_0 H -0.517535859754731 0.117684633544847 0.090255076336936
O1_0 O -1.036862153313115 0.118339429379648 0.288843144050787
O2_0 O -1.128797083352868 0.119814928540419 0.503561683489870
C6_0 C -0.992909846438473 0.215464883219816 0.408272903410928
C7_0 C -0.942456356222763 0.247700705199457 0.304925271213697
C11_0 C -1.037362014109266 0.245605317530148 0.515004216578132
H7_0 H -0.909703012982836 0.223557106857144 0.222454381912017
C8_0 C -0.937816199676990 0.311036834928438 0.308535310674218
C10_0 C -1.032993721227170 0.308943554868503 0.517824178940519
H11_0 H -1.077010945672785 0.219414095328960 0.594135810561178
H8_0 H -0.896391018557884 0.336453081766945 0.228712184643309
C9_0 C -0.983412481026729 0.341464286415071 0.414612388682999
H10_0 H -1.067549055889355 0.332919946028167 0.600572542950131
H9_0 H -0.979401225027120 0.390863560796934 0.416962765006268
O1_1 O -0.634275358083874 0.121973998482447 0.643231697548439
S1_1 S -0.569877121566682 0.101125643684304 0.743599199040789
N3_1 N -0.415214383781844 0.070169340226305 0.688447545021133
O2_1 O -0.673009679715348 0.063734861954846 0.827815893381125
C6_1 C -0.523815377599760 0.167320488523974 0.818705075385811
C1_1 C -0.318440115449795 0.050696879262362 0.756584603868327
C7_1 C -0.609439598873572 0.183762470787486 0.926628062598898
C11_1 C -0.401617088380959 0.202440714035498 0.765809593852994
N1_1 N -0.172831681133662 0.049239806690518 0.697514812270963
C2_1 C -0.345789214761164 0.032415586100829 0.873965409011639
H7_1 H -0.704272905675320 0.155822942377022 0.965324221345968
C8_1 C -0.571759471974936 0.236066678573450 0.982818543422979
C10_1 C -0.364425392053353 0.254245225045629 0.823115551200776
H11_1 H -0.336307913672817 0.188794512290503 0.681499242385764
H1_1 H -0.152387261106166 0.070394807556032 0.615916989080949
C5_1 C -0.054351828498052 0.030456862948329 0.743943587117153
H2_1 H -0.459415697252144 0.032822983319850 0.922719330935701
C3_1 C -0.227399192638216 0.010398465077662 0.922612316111371
H8_1 H -0.637348509820370 0.249638553077101 1.067075048055680
C9_1 C -0.448788976660801 0.270859039226212 0.931677563762040
H10_1 H -0.269060241185216 0.281782396542196 0.783482514293249
C4_1 C -0.082544191943091 0.008005320760638 0.859107792527388
N2_1 N 0.082934710413626 0.035093045948721 0.676541714725791
H3_1 H -0.250705723168216 -0.006784066742890 1.012194836630050
H9_1 H -0.418339370831122 0.310993125883117 0.976753404152916
H4_1 H 0.009435997274682 -0.010328739090176 0.895540597974048
H5_1 H 0.097564390280780 0.059157710317238 0.599314243881189
H6_1 H 0.171073872286826 0.035817467457439 0.719023128199842
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            98                                                  #
# Energy:          -17762.0042874 kJ/mol                               #
# Relative energy: 9.9578731 kJ/mol                                    #
# Density:         1.461990954 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_98
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.560244916683573
_cell_length_b 10.379225395293478
_cell_length_c 12.765451925824937
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 86.956478913655474
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.074733122963677 0.347365398156962 -0.083203705209515
H1_0 H 0.002575311294482 0.294191148441012 -0.130590343874061
C1_0 C -0.154591046565768 0.442900114856391 -0.133382763886727
C5_0 C -0.090166011755916 0.321730366911278 0.022208013132592
C2_0 C -0.260709598756818 0.517503955995797 -0.071957433382833
N3_0 N -0.117850425613525 0.447408779050689 -0.237944906841739
C4_0 C -0.196841835718109 0.396750289635594 0.083752201496881
N2_0 N -0.002436797983725 0.228155622663306 0.060468511022011
H2_0 H -0.324361451428568 0.594564258887958 -0.108084512911799
C3_0 C -0.280033678967818 0.492287953331354 0.035387629880711
S1_0 S -0.169640467947785 0.561831153838191 -0.310616358759082
H4_0 H -0.211476661257613 0.378183778295373 0.167415734169295
H5_0 H 0.043831268207227 0.158311786563529 0.010993318033703
H6_0 H -0.023330294031487 0.201357434252030 0.136669602160212
H3_0 H -0.364040060720607 0.548839252281281 0.083161520890037
O1_0 O -0.141285589095985 0.692645632338701 -0.270003924714989
O2_0 O -0.091988798653061 0.538212762036948 -0.414055824345110
C6_0 C -0.373992700723108 0.549563033016301 -0.329646018800763
C7_0 C -0.441245732041590 0.648051762019931 -0.386799665119333
C11_0 C -0.460809142488374 0.441775407808340 -0.296833231434894
H7_0 H -0.370463375425936 0.729886890612919 -0.413714012016901
C8_0 C -0.597445133457316 0.638453104307515 -0.410789159481899
C10_0 C -0.618222724902644 0.433864239291287 -0.320082675075582
H11_0 H -0.405811451243540 0.364572771084572 -0.254358156498166
H8_0 H -0.648859703501496 0.713520833419140 -0.457480778054956
C9_0 C -0.686482414040481 0.531999276909707 -0.376926364674431
H10_0 H -0.687660881875864 0.350607881841278 -0.294289213862873
H9_0 H -0.808536630082229 0.525098976710007 -0.396179861335091
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            99                                                  #
# Energy:          -17761.9964734 kJ/mol                               #
# Relative energy: 9.9656872 kJ/mol                                    #
# Density:         1.439720234 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_99
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.222468781255872
_cell_length_b 10.750338363920589
_cell_length_c 23.768921067553304
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 102.553094222372636
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -1.383836303057426 0.318855928666270 -0.678827246617062
H1_0 H -1.385075912042498 0.413530581353921 -0.670512706596625
C1_0 C -1.246729468654474 0.261902234565969 -0.667854663736719
C5_0 C -1.516775532282300 0.258212173844779 -0.688383211744860
C2_0 C -1.244680884647047 0.131581758330064 -0.667623506565946
N3_0 N -1.132567029291939 0.344665930908471 -0.657557951787872
C4_0 C -1.515130306125325 0.127471988148729 -0.688593198928633
N2_0 N -1.641443165822570 0.326772666104507 -0.696657356566099
H2_0 H -1.139000877071112 0.083358964527359 -0.660160362448123
C3_0 C -1.379231229309327 0.066821949388889 -0.677883126623979
S1_0 S -0.964598290983214 0.301251202689271 -0.636285562621630
H4_0 H -1.620175993751885 0.077954018989909 -0.696618140864840
H5_0 H -1.638415667141725 0.420928938005220 -0.689028739833881
H6_0 H -1.736822000254160 0.282401827080909 -0.693082704922771
H3_0 H -1.378174344422116 -0.034580103269575 -0.677237119869570
O1_0 O -0.915953020587435 0.201911517008264 -0.670653928333226
O2_0 O -0.875897379995269 0.416146435566500 -0.631821273346944
C6_0 C -0.940417118091600 0.244804133028203 -0.564383306661233
C7_0 C -0.978535405975399 0.323306165181609 -0.522971104415512
C11_0 C -0.880141140507681 0.127198493672288 -0.549796632695997
H7_0 H -1.026315802803235 0.414288565066055 -0.535677290048181
C8_0 C -0.955156257061344 0.283296298013632 -0.466031320425947
C10_0 C -0.857373730659476 0.088054355957267 -0.492560314560806
H11_0 H -0.851154331109447 0.067923753007008 -0.582788362323384
H8_0 H -0.984758783241070 0.343636576377362 -0.433498068329871
C9_0 C -0.894287364648425 0.165814446925418 -0.450866105443992
H10_0 H -0.811448478479779 -0.003988419066840 -0.480762118308219
H9_0 H -0.876080288042070 0.135008557875273 -0.406284096581161
H9_1 H -1.365443484915492 0.234146935029725 -0.574125894539017
C9_1 C -1.393454573259491 0.255277476076362 -0.533043871151534
C8_1 C -1.467531234941597 0.166870999324438 -0.506899447549073
C10_1 C -1.354636040713635 0.370193705671434 -0.506637185049997
C7_1 C -1.501995552534049 0.191759392976203 -0.453654136662050
H8_1 H -1.499811979665195 0.078634845038405 -0.528413573675065
C11_1 C -1.388736960578615 0.396441682422326 -0.453660464008575
H10_1 H -1.299791514708905 0.439996336923382 -0.527851916670909
C6_1 C -1.462743209160329 0.306640060067114 -0.427738142511083
H7_1 H -1.559332339868276 0.124152794673672 -0.432317895283951
H11_1 H -1.357415221776756 0.485115822245708 -0.432408916798805
S1_1 S -1.501782401782533 0.343032810099091 -0.359363508497263
N3_1 N -1.346672578721194 0.385919492199234 -0.321014800000106
O1_1 O -1.598302777420274 0.453702468446523 -0.367380103974602
O2_1 O -1.571160735840409 0.233473380529353 -0.338764749324411
C1_1 C -1.229747944642429 0.305098175363763 -0.313415764829130
N1_1 N -1.095857792722349 0.362256066725645 -0.312406675873474
C2_1 C -1.229502367243599 0.175588481126038 -0.307953948914973
H1_1 H -1.101880660541219 0.455217574019316 -0.324754287994798
C5_1 C -0.963746789077117 0.301949513735292 -0.307082882309862
H2_1 H -1.333396951446682 0.128698259150024 -0.307737036343190
C3_1 C -1.095740485717237 0.110959327877563 -0.302227264108095
C4_1 C -0.962666727403404 0.171783071846519 -0.301344033299904
N2_1 N -0.842238519625348 0.370738456839843 -0.308071091242522
H3_1 H -1.095653616917611 0.009867407790512 -0.298445503815108
H4_1 H -0.857656669323483 0.122608564785842 -0.295717804285204
H5_1 H -0.749539937552919 0.325554714349686 -0.314067038194127
H6_1 H -0.852010521851920 0.462453135330351 -0.320397235301250
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            100                                                 #
# Energy:          -17761.9611872 kJ/mol                               #
# Relative energy: 10.0009734 kJ/mol                                   #
# Density:         1.434637116 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_100
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.747609875427941
_cell_length_b 23.548886875060841
_cell_length_c 9.143231039683508
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 85.970260197563135
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.305132791750767 0.931386023304282 -0.134785875563648
H1_0 H -0.400297152105760 0.923348471890548 -0.128961146298726
C1_0 C -0.242936869908501 0.921961211172539 -0.269191960047468
C5_0 C -0.249305627081021 0.940070272789821 -0.007671565009414
C2_0 C -0.112538192227851 0.919024950003690 -0.274290348588121
N3_0 N -0.321549130860438 0.916395351452236 -0.378515794918970
C4_0 C -0.118289569935939 0.940609350340739 -0.013527187582836
N2_0 N -0.323194597439188 0.946396535990796 0.116309160733016
H2_0 H -0.060470529200290 0.910744235067438 -0.377980814399752
C3_0 C -0.052521230763129 0.928446477839758 -0.145878891930972
S1_0 S -0.278368203512341 0.885106344988908 -0.527270968436925
H4_0 H -0.072029585539964 0.948256713704602 0.086454170202828
H5_0 H -0.281947815558350 0.940793477891381 0.212135918278611
H6_0 H -0.415991280530431 0.935122700475559 0.118368504919689
H3_0 H 0.048933055089569 0.926103318240587 -0.148282469806778
O1_0 O -0.391826446256013 0.879906517806715 -0.608436082464939
O2_0 O -0.172169716950229 0.910457575756647 -0.614613951468623
C6_0 C -0.237068382538451 0.814659692341268 -0.479907470355331
C7_0 C -0.131359443712540 0.788876934374447 -0.547404025654206
C11_0 C -0.318814292809400 0.785165809962948 -0.381193442765607
H7_0 H -0.069080705944079 0.813139842867045 -0.622630035182056
C8_0 C -0.108528740215149 0.731911092888417 -0.516944436541249
C10_0 C -0.295099071801054 0.728395148533996 -0.351887657913904
H11_0 H -0.399909380779270 0.806626021055888 -0.328919915656518
H8_0 H -0.026608942961473 0.710933881483456 -0.568676739705619
C9_0 C -0.189956037206428 0.701936882209379 -0.419842482768398
H10_0 H -0.357938121639195 0.704473036909701 -0.276326037424532
H9_0 H -0.170896779704497 0.657700513040350 -0.395713147328032
O2_1 O -0.537894501014595 0.884041783788288 -0.119033209768563
S1_1 S -0.647723331242735 0.886462290513706 -0.013766129155373
N3_1 N -0.599371277705353 0.913883642616401 0.131749029900468
O1_1 O -0.757596252537946 0.914198351184066 -0.069145617458787
C6_1 C -0.688569318892730 0.814676060925652 0.028982133670268
C1_1 C -0.677835662980219 0.926709862758397 0.250345094233260
C7_1 C -0.804169456768027 0.802128178617189 0.101776338643859
C11_1 C -0.602310644200805 0.771697406925718 -0.007368816487145
N1_1 N -0.616720066174370 0.933341162606350 0.376723152289321
C2_1 C -0.807426823804952 0.934199573084200 0.261781287571810
H7_1 H -0.872025349530779 0.835591543283488 0.126568124622856
C8_1 C -0.831612663091421 0.746080433627551 0.141066141990072
C10_1 C -0.631951333813508 0.715671081703723 0.029999445057192
H11_1 H -0.513250161702434 0.782356214471721 -0.064491886449562
H1_1 H -0.523633775064964 0.921651503032050 0.371912526749389
C5_1 C -0.672426309592861 0.947103328015939 0.510383070755453
H2_1 H -0.857963835451883 0.931617146958060 0.163559365241189
C3_1 C -0.867406107119694 0.947134332865326 0.397956273333521
H8_1 H -0.921504799806345 0.736020401863860 0.197374113058751
C9_1 C -0.745860195722957 0.702892182758596 0.105649354293506
H10_1 H -0.565260091634362 0.682152329234809 -0.000149415850282
C4_1 C -0.802444428590395 0.953935388881904 0.522575458576312
N2_1 N -0.599031490496296 0.953645944760871 0.622891592842210
H3_1 H -0.968477058962557 0.952005415201528 0.405722885957573
H9_1 H -0.768175991408235 0.659228201018127 0.136572372283720
H4_1 H -0.848310804409222 0.965433894563483 0.627901100152853
H5_1 H -0.508150398823168 0.939717730433167 0.615358067487205
H6_1 H -0.641688952978348 0.952778539473051 0.725702870150154
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            101                                                 #
# Energy:          -17761.9396313 kJ/mol                               #
# Relative energy: 10.0225293 kJ/mol                                   #
# Density:         1.438790103 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_101
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 13.991130407643499
_cell_length_b 11.399249108961623
_cell_length_c 14.431866759181217
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.102833994217036 0.018754481371296 0.411173539916744
H1_0 H -0.165843983038371 0.049038463185228 0.439552073279245
C1_0 C -0.089708892739906 -0.100959572590980 0.408147350133638
C5_0 C -0.035483742536422 0.100220648609423 0.388670542807474
C2_0 C -0.000559496609772 -0.141130387581289 0.377003494086288
N3_0 N -0.167491977680967 -0.161144684106226 0.438013094951743
C4_0 C 0.053625056680102 0.060492915698657 0.357810247300400
N2_0 N -0.059567308192970 0.215134909195135 0.397036597358234
H2_0 H 0.013797546401056 -0.234535904871144 0.373462133775803
C3_0 C 0.069387841895218 -0.059537445439980 0.353037518882590
S1_0 S -0.165805351575764 -0.298642470880422 0.451289110212831
H4_0 H 0.108511206638699 0.123530189057013 0.339361558148065
H5_0 H -0.004379462710397 0.269596760999400 0.415041268987535
H6_0 H -0.121753059506120 0.231032099656523 0.432097909222612
H3_0 H 0.139112541060287 -0.090904148376461 0.330621653289876
O1_0 O -0.084152679945610 -0.345082048348786 0.504170940050449
O2_0 O -0.259825467608880 -0.329959856792806 0.491439864040700
C6_0 C -0.161940579452013 -0.366219628697367 0.339982509528745
C7_0 C -0.125011302291579 -0.479575627168533 0.331766395828562
C11_0 C -0.199333919082138 -0.306679557429486 0.263511965860203
H7_0 H -0.095005582550321 -0.523066831920268 0.392220795730508
C8_0 C -0.126213755061626 -0.533926516281676 0.245215556024600
C10_0 C -0.198359644838390 -0.361129208468121 0.176999431795592
H11_0 H -0.228176946358236 -0.218637095019138 0.272204992421469
H8_0 H -0.097683705874236 -0.622394782977803 0.238226670261865
C9_0 C -0.162200705102939 -0.474816952946669 0.167954246821656
H10_0 H -0.224942912371180 -0.314615181497326 0.116298208190802
H9_0 H -0.161043131747266 -0.517437465653740 0.100582550922242
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            102                                                 #
# Energy:          -17761.9188485 kJ/mol                               #
# Relative energy: 10.0433121 kJ/mol                                   #
# Density:         1.466676924 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_102
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 21.644484555034868
_cell_length_b 9.747336218195830
_cell_length_c 10.709664445990143
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.890153936448570
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.549086195940826 1.013572734842664 -0.634168580155786
H1_0 H -0.523632853929113 0.998052500433632 -0.715681971543150
C1_0 C -0.569770403056127 0.899909353003156 -0.567796681988388
C5_0 C -0.558875266256688 1.146509675165854 -0.597156105357794
C2_0 C -0.603520578676697 0.923480521381738 -0.456168471693489
N3_0 N -0.553271405231571 0.779048955549899 -0.622126392946471
C4_0 C -0.592036541196990 1.169646147331876 -0.483473124064659
N2_0 N -0.537563586704007 1.247164215408060 -0.671066666801709
H2_0 H -0.619081628244331 0.836495257231678 -0.400826606333602
C3_0 C -0.613537118522482 1.057939339323681 -0.415218992479473
S1_0 S -0.581000227570337 0.635444874029589 -0.577748328230955
H4_0 H -0.597732826576768 1.274560308536623 -0.450854732920433
H5_0 H -0.506406681211563 1.232939053545090 -0.744789587597628
H6_0 H -0.542571791802998 1.346623538513594 -0.641827920974885
H3_0 H -0.638371540669369 1.074504937009745 -0.326222950086363
O1_0 O -0.545946009709616 0.533575429088433 -0.653846253778669
O2_0 O -0.584231421705203 0.607744567116071 -0.443368140730770
C6_0 C -0.658930991105727 0.629083632656645 -0.628380118318302
C7_0 C -0.680810759791146 0.725332684234879 -0.712393615542547
C11_0 C -0.696308573250131 0.520423387351565 -0.585736795869071
H7_0 H -0.651113583047810 0.808459648679219 -0.746233921324877
C8_0 C -0.740673265923465 0.711585404675473 -0.755198028171872
C10_0 C -0.755793167172758 0.507268606852350 -0.629376483789580
H11_0 H -0.678749947508802 0.447145970980466 -0.519168858050885
H8_0 H -0.757501235580432 0.786236342109980 -0.821527028778893
C9_0 C -0.777926323766243 0.602657458592373 -0.714276576131870
H10_0 H -0.785008064369379 0.422529957056290 -0.597300925822115
H9_0 H -0.824545873763585 0.591282103423147 -0.747612027094663
H9_1 H -0.674048221222686 1.139589225881120 -0.796988977384371
C9_1 C -0.721305111088984 1.134542891866444 -0.758635002320081
C8_1 C -0.769692739430462 1.193224143070595 -0.822782121648554
C10_1 C -0.733200987494901 1.069724768035582 -0.644059528087134
C7_1 C -0.830272893354203 1.186453835743777 -0.773670906054800
H8_1 H -0.760493029744113 1.245992565837355 -0.911181560607576
C11_1 C -0.793287734311150 1.063971603635615 -0.592931513047670
H10_1 H -0.695760078879482 1.023991337914928 -0.593346098166333
C6_1 C -0.841607167965624 1.121790925761688 -0.658588137707752
H7_1 H -0.867921790304870 1.233474226750024 -0.823042639845074
H11_1 H -0.802296245218534 1.015830993549942 -0.502551023666840
S1_1 S -0.918778714966004 1.110669938018957 -0.594193088200352
N3_1 N -0.944924895652982 0.964865843839620 -0.633358741406836
O1_1 O -0.915252014950490 1.134912488722412 -0.459850795611313
O2_1 O -0.955705757937028 1.210386647099084 -0.663301610566080
C1_1 C -0.930319976200422 0.845655830625135 -0.576561017070415
N1_1 N -0.951054299702105 0.731089726921744 -0.638362511020302
C2_1 C -0.898050189367012 0.822646093570425 -0.467438192582787
H1_1 H -0.977627780640110 0.746093496850252 -0.714515287181386
C5_1 C -0.940191191453414 0.598405051102925 -0.603926460203305
H2_1 H -0.884338207329618 0.910392003646105 -0.412909574745725
C3_1 C -0.887491100843513 0.688260860397865 -0.428697979927039
C4_1 C -0.907384007977452 0.575735387143011 -0.494885331442454
N2_1 N -0.959799482322249 0.497864551136967 -0.677304569324741
H3_1 H -0.863303070514305 0.670538719310369 -0.342767302950171
H4_1 H -0.899330405610662 0.471247677577663 -0.464290037066628
H5_1 H -0.988970913089297 0.512512673234395 -0.749541063502678
H6_1 H -0.953105256293622 0.397755037815074 -0.652696440201030
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            103                                                 #
# Energy:          -17761.8110101 kJ/mol                               #
# Relative energy: 10.1511505 kJ/mol                                   #
# Density:         1.40967773 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'2_rank_103
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 24.038063962384633
_cell_length_b 10.669097509164915
_cell_length_c 9.425560005021751
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 76.370579862493813
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.675445681711395 0.091902137660246 0.151649008841635
H1_0 H -0.663444578474408 0.185701423250872 0.148122012415462
C1_0 C -0.670738013530808 0.032931357216145 0.019185685339717
C5_0 C -0.686982498618419 0.032881453219702 0.283828139267311
C2_0 C -0.678499854852198 -0.097145716598218 0.021167707793023
N3_0 N -0.657720729817056 0.113395707373331 -0.096023465615198
C4_0 C -0.694486175655314 -0.097669383528054 0.286026313668378
N2_0 N -0.690688343975846 0.103180046502009 0.404539220751333
H2_0 H -0.676037912531181 -0.146273569861598 -0.080825678975203
C3_0 C -0.689908676957426 -0.160208591586416 0.154730306397362
S1_0 S -0.638387936201527 0.065019123883092 -0.259946002819752
H4_0 H -0.704380788077485 -0.145804685640929 0.390468162219897
H5_0 H -0.679300597742904 0.196162586246151 0.398236354215629
H6_0 H -0.689927678873242 0.058469784557565 0.499836052205824
H3_0 H -0.695595896300514 -0.261612676491043 0.156257902340381
O1_0 O -0.678253052626348 -0.020700647453235 -0.308234816961204
O2_0 O -0.625186701748804 0.179177851978280 -0.349850274522850
C6_0 C -0.572581205020567 -0.018039617235629 -0.280503022310462
C7_0 C -0.558948108290839 -0.109801180621009 -0.388915692149486
C11_0 C -0.534205538440414 0.014547694418989 -0.196270111023442
H7_0 H -0.589429259227230 -0.133564152470574 -0.453549423830025
C8_0 C -0.505815529817794 -0.168620303658019 -0.413650099399771
C10_0 C -0.481384518724281 -0.046055600889285 -0.220952249226475
H11_0 H -0.545538541260499 0.086973838936204 -0.113341294229978
H8_0 H -0.494209567858989 -0.237733801251001 -0.500581313159580
C9_0 C -0.467143820363501 -0.137332340266563 -0.329599888017604
H10_0 H -0.451096295971030 -0.020654500301719 -0.156111723491641
H9_0 H -0.425731002426425 -0.183656515688259 -0.350065142204169
H3_1 H -0.807541844746141 0.242845188937082 0.343843541144880
C3_1 C -0.810475977937156 0.344512711750757 0.352251927195741
C2_1 C -0.821420909471198 0.399574430407413 0.490237168462606
C4_1 C -0.803788367363891 0.414954795666669 0.225658856036493
C1_1 C -0.826331448767875 0.530269898550979 0.502033533256175
H2_1 H -0.826161407586337 0.344412973709494 0.588776487857667
C5_1 C -0.808226476793731 0.545737812885121 0.237901470808924
H4_1 H -0.793730486770540 0.372742280218830 0.117741796184618
N1_1 N -0.819657462407344 0.596924382587150 0.374135317487530
N3_1 N -0.836116424542146 0.605279703236289 0.621760301204587
N2_1 N -0.801272911352334 0.624919247843224 0.123915034206863
H1_1 H -0.826954881887448 0.692588827845000 0.382767511748487
S1_1 S -0.863878683781946 0.559015882768251 0.782738138651477
H5_1 H -0.812924060015314 0.717772856526822 0.139461347205115
H6_1 H -0.807590465766411 0.591275028299644 0.027767764905003
O1_1 O -0.844971856695998 0.649191729291637 0.880463152196077
O2_1 O -0.854669279150068 0.427315585052570 0.813653007630191
C6_1 C -0.939004476364030 0.583192216571540 0.808654035012542
C7_1 C -0.967542355810713 0.664650504096140 0.917621215532137
C11_1 C -0.968347185314874 0.518417404561439 0.719714980427699
H7_1 H -0.943947966264879 0.712407746879315 0.986998831110275
C8_1 C -1.026428762453150 0.681535297964068 0.937388224672217
C10_1 C -1.027015605901101 0.537298823513100 0.739441491766901
H11_1 H -0.945749534998054 0.453086731220882 0.637267055444845
H8_1 H -1.049449779835813 0.742110681901945 1.024613229045226
C9_1 C -1.055986500421939 0.618862594720709 0.847995587961766
H10_1 H -1.050321521762741 0.486882113891459 0.671159503423617
H9_1 H -1.101886208378828 0.632162399067392 0.863979331571023
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            104                                                 #
# Energy:          -17761.7733574 kJ/mol                               #
# Relative energy: 10.1888032 kJ/mol                                   #
# Density:         1.396423652 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_104
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4_2 b c'
_symmetry_Int_Tables_number 106
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z+1/2
4 y,-x,z+1/2
5 x+1/2,-y+1/2,z
6 -x+1/2,y+1/2,z
7 -y+1/2,-x+1/2,z+1/2
8 y+1/2,x+1/2,z+1/2
_cell_length_a 15.996716115670605
_cell_length_b 15.996716115670605
_cell_length_c 9.267660799124377
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.757088247849893 0.895782617735971 -0.629796258182916
H1_0 H 0.700149009772494 0.864510097749723 -0.634350384099797
C1_0 C 0.780518417678837 0.925545849625382 -0.496445671445109
C5_0 C 0.794620363547612 0.916278741024164 -0.757183446846510
C2_0 C 0.848409992593448 0.980721569523373 -0.491225321685250
N3_0 N 0.731255147830824 0.896368772078406 -0.387579349311733
C4_0 C 0.863212528916736 0.971331939192381 -0.752510136110417
N2_0 N 0.763201006136677 0.883718615459784 -0.878776160805890
H2_0 H 0.868590346467460 1.005497912293836 -0.387968165363994
C3_0 C 0.887671163101097 1.003387042943107 -0.620101105930163
S1_0 S 0.724676919622474 0.946314764771095 -0.239815055557584
H4_0 H 0.893231454482171 0.990092588801324 -0.852579419521331
H5_0 H 0.783879282931556 0.905964079840185 -0.975685798015526
H6_0 H 0.709574965663211 0.848580574918270 -0.879417959265498
H3_0 H 0.938392231148150 1.048721219604867 -0.617469622990887
O1_0 O 0.660916516252662 0.902336287884904 -0.153454711025741
O2_0 O 0.804110322441711 0.959554252480282 -0.162176142387729
C6_0 C 0.682339508087558 1.046304049528025 -0.280450760232961
C7_0 C 0.610928008491492 1.050244071286848 -0.367293858682378
C11_0 C 0.717887674921506 1.117903754581814 -0.220846024160621
H7_0 H 0.584792993703868 0.993273848431881 -0.412976754889345
C8_0 C 0.574773160435458 1.127747725993840 -0.394468268848042
C10_0 C 0.681070441669731 1.195251528785011 -0.248817558807795
H11_0 H 0.773190084754808 1.112396995296805 -0.153390680482118
H8_0 H 0.519286235861935 1.131957870359639 -0.462099363013812
C9_0 C 0.610177686674865 1.200070152784274 -0.335740571551379
H10_0 H 0.707596285322971 1.251972537806109 -0.202874780922625
H9_0 H 0.582340831435082 1.260762101385833 -0.357831731762846
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            105                                                 #
# Energy:          -17761.7668672 kJ/mol                               #
# Relative energy: 10.1952934 kJ/mol                                   #
# Density:         1.398680429 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_105
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 24.245872785256999
_cell_length_b 10.520194998579251
_cell_length_c 9.296935442352241
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 86.816020423009590
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.832544432518450 0.909758706549175 0.405439053576219
H1_0 H -0.844824808148289 0.814938140555947 0.404375280513716
C1_0 C -0.837929262949787 0.971282220662507 0.536356140268372
C5_0 C -0.818573405639674 0.966826435048566 0.276851916247794
C2_0 C -0.829130974489967 1.102564752551092 0.536566120247933
N3_0 N -0.852031449156024 0.890584156998973 0.646904039192464
C4_0 C -0.808579271244819 1.098446781048482 0.277007084140374
N2_0 N -0.814966823620591 0.893717040034130 0.158325283979863
H2_0 H -0.832574288703166 1.154148113836015 0.637598098562689
C3_0 C -0.814511188157505 1.163736485260131 0.406395947220451
S1_0 S -0.866461282503454 0.939102443795827 0.806299646399634
H4_0 H -0.795732191303342 1.145027784652706 0.176451518520215
H5_0 H -0.811776761561620 0.937443351789794 0.060249413751656
H6_0 H -0.828304211853530 0.801125450157960 0.159816323294472
H3_0 H -0.807542663106897 1.266115937301130 0.406232482140111
O1_0 O -0.879312631565232 0.823380552214747 0.891207744882304
O2_0 O -0.824735282307978 1.021312518193646 0.868412286479266
C6_0 C -0.929246365465864 1.027131474996420 0.808455179096861
C7_0 C -0.968742777798848 0.998640188909805 0.709670492335624
C11_0 C -0.939906789637332 1.115822946551704 0.918343517176419
H7_0 H -0.959780042881533 0.928108663831436 0.626164402355415
C8_0 C -1.019695967948458 1.060295103148015 0.721249371845727
C10_0 C -0.991168693394523 1.175821193371881 0.929554229383300
H11_0 H -0.908676533824577 1.136119911840524 0.994717889690660
H8_0 H -1.050887116154652 1.038032417817613 0.645199768481951
C9_0 C -1.030982445529440 1.148483237437690 0.831147880197719
H10_0 H -1.000358341813670 1.242735450836503 1.016946075610105
H9_0 H -1.070940160196342 1.195447809670513 0.841453736196702
H3_1 H -0.720229718656229 0.753573429786978 0.317164230015471
C3_1 C -0.707850346090707 0.653977678274621 0.315269902291685
C2_1 C -0.694253239611846 0.595559969057499 0.443460222180526
C4_1 C -0.705636308401592 0.589449549615436 0.185277793200521
C1_1 C -0.676593076904833 0.468919138882395 0.440638504640562
H2_1 H -0.698426789198511 0.644690175211801 0.545820580482541
C5_1 C -0.689578287730088 0.460924132425281 0.183349398582359
H4_1 H -0.716953608981618 0.633461623119908 0.085484896084267
N1_1 N -0.675495349702132 0.407078574799539 0.309712974851246
N3_1 N -0.659196359733028 0.393978029577187 0.548257015822577
N2_1 N -0.687119098254956 0.388704340825995 0.064705878423175
H1_1 H -0.660324171685189 0.314844965820507 0.306418128909211
S1_1 S -0.643123425017611 0.447556209798679 0.700831467019447
H5_1 H -0.673026968047510 0.296601046568284 0.063624962766286
H6_1 H -0.691715170806092 0.431564283554125 -0.032035192164830
O1_1 O -0.684831433298392 0.530602280867065 0.773568439850057
O2_1 O -0.628610330159555 0.334204190522691 0.783601914326295
C6_1 C -0.581181810963423 0.537984327218489 0.675035941976851
C7_1 C -0.583135275674996 0.665370296038404 0.632426603125416
C11_1 C -0.530718063704217 0.477918239877844 0.694024962960368
H7_1 H -0.622367404563841 0.713433788847695 0.622676325113396
C8_1 C -0.533760701297257 0.731007190177659 0.604080528914308
C10_1 C -0.481802025328518 0.545969960830605 0.670304471640275
H11_1 H -0.530115430335750 0.378712148980218 0.726045098645338
H8_1 H -0.535031753904228 0.829319235813480 0.567579393310459
C9_1 C -0.483115016319862 0.671756395786031 0.622879746823786
H10_1 H -0.442472116418649 0.499151935002060 0.685183662825945
H9_1 H -0.444668753587904 0.723308753024482 0.600755477075265
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            106                                                 #
# Energy:          -17761.7424059 kJ/mol                               #
# Relative energy: 10.2197547 kJ/mol                                   #
# Density:         1.435951025 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_106
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.351041716744147
_cell_length_b 26.364980984531588
_cell_length_c 9.358600833560290
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.309740264798052
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.254244942036414 0.161670052410884 -0.131347640007081
H1_0 H -0.258842304761999 0.138239989129174 -0.220541388278797
C1_0 C -0.122135751238413 0.166739953341998 -0.070716346938655
C5_0 C -0.377266163835101 0.184519511721627 -0.081248785574892
C2_0 C -0.113642577242872 0.197995764668932 0.049628586334613
N3_0 N -0.018805498396968 0.139529327514641 -0.140752085507024
C4_0 C -0.368496513125568 0.216046238893893 0.039218091188536
N2_0 N -0.498318801130871 0.175373211381332 -0.150057543384910
H2_0 H -0.010806838207719 0.203385297657321 0.097702150244284
C3_0 C -0.237029145076363 0.222216036629338 0.101761641666625
S1_0 S 0.138435527231002 0.132861590790097 -0.083399340667590
H4_0 H -0.463261129473264 0.236298510194238 0.076993088018942
H5_0 H -0.595059685405357 0.185439818289995 -0.104962086520682
H6_0 H -0.499575901444677 0.154309572482649 -0.242542824951421
H3_0 H -0.229933109472215 0.246777252950175 0.194768044497924
O1_0 O 0.219250108048905 0.106415321420818 -0.198777113056876
O2_0 O 0.207123894136820 0.179798335810374 -0.034230303534001
C6_0 C 0.129556691894676 0.090662363342179 0.065581070353263
C7_0 C 0.246043399796739 0.089304257511217 0.155698657893534
C11_0 C 0.012873495022428 0.058356600524797 0.087453576536744
H7_0 H 0.335728681960240 0.115014149693240 0.138253220881150
C8_0 C 0.245265104239040 0.054834780047765 0.268513128545676
C10_0 C 0.012836494753303 0.024187047622879 0.201367372852635
H11_0 H -0.076185000407866 0.059570110262705 0.015539518066991
H8_0 H 0.336416483620421 0.053612071200378 0.338174672735288
C9_0 C 0.128982896174293 0.022228221513218 0.291450999944480
H10_0 H -0.077750571477948 -0.001250582897019 0.218600124498131
H9_0 H 0.129366133148368 -0.005130867383619 0.378637864241244
O1_1 O -0.273511220473092 0.103706407577974 -0.383069489587934
S1_1 S -0.347247575265073 0.126411503481637 -0.504355336408571
N3_1 N -0.507173699353854 0.136169456663945 -0.446135771827608
O2_1 O -0.276346317412761 0.170813301829294 -0.570179447738658
C6_1 C -0.355724180431468 0.078831028827310 -0.638639054518235
C1_1 C -0.607405304100964 0.161015537231237 -0.522220947112570
C7_1 C -0.353681686531105 0.092419954050340 -0.782845935743922
C11_1 C -0.369251531352406 0.028177895566022 -0.596487212240603
N1_1 N -0.743334046417520 0.156244727838124 -0.462257349792799
C2_1 C -0.592166609140700 0.189774615141860 -0.647243659377986
H7_1 H -0.339798044638036 0.131899053099528 -0.813519597265151
C8_1 C -0.366583459682801 0.054484526879198 -0.885803984530686
C10_1 C -0.381666863315451 -0.009345507625749 -0.700012240707095
H11_1 H -0.369727239338125 0.018755042079297 -0.483415257352447
H1_1 H -0.753585267657829 0.135314204126652 -0.368368673042252
C5_1 C -0.863999561880457 0.176440371356120 -0.518399747340758
H2_1 H -0.486309444997165 0.195649636157382 -0.694397630309349
C3_1 C -0.713832326961651 0.211190154611150 -0.706162080052695
H8_1 H -0.364691149950967 0.064563106427270 -0.998740384379207
C9_1 C -0.380155483335380 0.003825444500054 -0.844704340600947
H10_1 H -0.392165620450315 -0.048926915469968 -0.668590660052578
C4_1 C -0.848954334647244 0.204856156575277 -0.644973066696816
N2_1 N -0.989444747073213 0.168448777996631 -0.449287048988056
H3_1 H -0.702386111356605 0.233547901431216 -0.803628022486089
H9_1 H -0.387356104579381 -0.025720779648004 -0.925319504681473
H4_1 H -0.942918919578016 0.222616197824665 -0.688248082136993
H5_1 H -1.082660417131189 0.176289812313390 -0.498975748624980
H6_1 H -0.997123399158487 0.149140930591959 -0.354177573849965
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            107                                                 #
# Energy:          -17761.7233804 kJ/mol                               #
# Relative energy: 10.2387802 kJ/mol                                   #
# Density:         1.411970537 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_107
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.823901020643046
_cell_length_b 10.703261303828993
_cell_length_c 9.241706103975579
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 84.426820280138315
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.442252424937570 0.905850027794223 0.651709710581151
H1_0 H -0.437188540793845 0.809993981373647 0.646444325963784
C1_0 C -0.431637260629331 0.970287492754847 0.523365359608747
C5_0 C -0.447444760795506 0.958515360912604 0.786439186330324
C2_0 C -0.426653992422418 1.100131853702013 0.532308929905456
N3_0 N -0.427928928942597 0.894343325711089 0.404384836615784
C4_0 C -0.443149795801277 1.088944191253984 0.796249465552917
N2_0 N -0.456446076636614 0.881187680080077 0.901433125229035
H2_0 H -0.418536017072422 1.153623906252815 0.432959325229950
C3_0 C -0.432547593951455 1.157105603824308 0.668789122531589
S1_0 S -0.390907519835711 0.931281729183275 0.259152687296719
H4_0 H -0.447747670461755 1.132344896186892 0.902990987592890
H5_0 H -0.449437869750162 0.786565907318699 0.889098428838283
H6_0 H -0.446532314892648 0.913537680773538 0.999240882518928
H3_0 H -0.428532923877082 1.258291849485232 0.675300760813692
O1_0 O -0.400362809863660 0.831635872276326 0.153426702783229
O2_0 O -0.398746993534867 1.057354268263097 0.202256356008392
C6_0 C -0.319144298302473 0.918911309711382 0.297082836539756
C7_0 C -0.304482892136592 0.839489461527807 0.407454829289834
C11_0 C -0.278461778178667 0.988137329828904 0.212758086355215
H7_0 H -0.336680049875562 0.786479156499108 0.472798813441266
C8_0 C -0.247963167285390 0.830527995124160 0.433516308439943
C10_0 C -0.222023434202744 0.976739490773407 0.238446876739085
H11_0 H -0.291339707049805 1.050857230672702 0.129504068163264
H8_0 H -0.235746560078225 0.771953543271372 0.521614964032168
C9_0 C -0.206872883218259 0.898113303340148 0.348691491602901
H10_0 H -0.190064220368981 1.031034292442030 0.173742442512686
H9_0 H -0.163150889358749 0.889764274683114 0.371306557387802
H8_1 H -0.308108415550693 1.029400282936965 0.863642361559633
C8_1 C -0.271624376000634 1.057505459209311 0.790603879852024
C7_1 C -0.220645469980706 0.993943592854058 0.793559884000979
C9_1 C -0.276297334998538 1.155677633853898 0.692720305396732
C6_1 C -0.174514906232779 1.030044315946072 0.697666403315686
H7_1 H -0.216768528349808 0.915969706419071 0.867482830187586
C10_1 C -0.229918773784981 1.190608208013988 0.597390104735028
H9_1 H -0.316324525813432 1.204388691898139 0.690546765387448
S1_1 S -0.111507663557037 0.938984962729160 0.685944123994602
C11_1 C -0.178687453466712 1.128024689857868 0.599612236786512
H10_1 H -0.233556487586409 1.265804859411767 0.519428037459625
N3_1 N -0.100310825878220 0.892263530416192 0.843593208659884
O1_1 O -0.066200278433025 1.015558005117662 0.610837546991599
O2_1 O -0.124845359724475 0.825216943844460 0.606183880489612
H11_1 H -0.142441442943006 1.153548162827848 0.524890395488359
C1_1 C -0.084973206898953 0.969999828365962 0.949049128535425
N1_1 N -0.079621776141463 0.908219841436086 1.077627404210186
C2_1 C -0.074219490146479 1.098756104486953 0.946106908038411
H1_1 H -0.092476227360501 0.815249149289639 1.082589655167373
C5_1 C -0.062024623888719 0.961091396927693 1.199477574993968
H2_1 H -0.077528089301437 1.150767369214588 0.846578171789993
C3_1 C -0.057198120088060 1.156122105996828 1.070546201357250
C4_1 C -0.050401463506620 1.089866870342770 1.196728178619626
N2_1 N -0.056497901682204 0.886627429486528 1.314324977209421
H3_1 H -0.048519058783256 1.256222677430676 1.068798628718140
H4_1 H -0.035470608920255 1.133475215764992 1.291855535452740
H5_1 H -0.050008723097868 0.928083193167815 1.410578876055965
H6_1 H -0.072143316282980 0.797279104014206 1.319152650473493
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            108                                                 #
# Energy:          -17761.6544716 kJ/mol                               #
# Relative energy: 10.3076890 kJ/mol                                   #
# Density:         1.406599564 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_108
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.524298068975529
_cell_length_b 10.822126362977217
_cell_length_c 9.248768410267793
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.723816167045172
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.932572721483309 0.589527316286219 0.680819298764284
H1_0 H -0.922233445602427 0.682847597580899 0.684813058169140
C1_0 C -0.926080093204443 0.532264010539954 0.549202586303617
C5_0 C -0.942751791675327 0.530361351556752 0.807639791590796
C2_0 C -0.930733303654380 0.403125033270548 0.546312703634214
N3_0 N -0.915544547535985 0.613337395322178 0.440555128101619
C4_0 C -0.948040842380499 0.401076397248701 0.805273392585420
N2_0 N -0.946459032547849 0.599355130661669 0.928447973022542
H2_0 H -0.926954502102611 0.355184470447387 0.444049567018679
C3_0 C -0.941598671482914 0.339945516224110 0.674556098168904
S1_0 S -0.890623490403115 0.569483666604166 0.290290928123346
H4_0 H -0.956969641580397 0.352823230212282 0.905368088819673
H5_0 H -0.943115212259971 0.554650457276705 1.025159061836673
H6_0 H -0.934104457142850 0.690275983464489 0.929075170936374
H3_0 H -0.944962435805465 0.239485197415025 0.672356887657354
O1_0 O -0.919936341569347 0.464628362255291 0.220503173247888
O2_0 O -0.887544105523752 0.680991497499381 0.199663641687376
C6_0 C -0.818528885422486 0.525037999212884 0.320553851910248
C7_0 C -0.802118182363578 0.401660170291008 0.308781877506384
C11_0 C -0.778736486888347 0.618305064103946 0.349409582395762
H7_0 H -0.833694193027979 0.330934054263653 0.284542205054294
C8_0 C -0.744600714152314 0.371855311302547 0.324066852903308
C10_0 C -0.721494235190285 0.587515194582159 0.363023448116195
H11_0 H -0.792490514913591 0.713993989096393 0.357599276936278
H8_0 H -0.731173300593109 0.276039266821558 0.314551845457825
C9_0 C -0.704496944272964 0.464359564047767 0.349483689822501
H10_0 H -0.690084175696103 0.659552258653020 0.383241701065244
H9_0 H -0.659696929342088 0.440012815581961 0.358526458809382
H9_1 H -0.840920917563327 0.463708691767545 0.873435049703635
C9_1 C -0.796076954537327 0.483702280517616 0.858500236333010
C8_1 C -0.767974620026030 0.436180641230558 0.738673077157110
C10_1 C -0.766822483515399 0.555986674703446 0.959807503249160
C7_1 C -0.710153794994163 0.459182672678157 0.721110538964170
H8_1 H -0.790955053866372 0.381193711392510 0.658451531115087
C11_1 C -0.709204247582135 0.581284366575293 0.942186240534645
H10_1 H -0.788986928178652 0.593571319761660 1.052437768233803
C6_1 C -0.681400315449398 0.532198379498839 0.822567156176110
H7_1 H -0.687514906524295 0.421683668302911 0.629299287539906
H11_1 H -0.686226174423391 0.638515079261183 1.020075490065088
S1_1 S -0.609701087332550 0.574896409883645 0.786929383003243
N3_1 N -0.581446210375080 0.615705348423240 0.935859525847953
O1_1 O -0.613932697092465 0.687532177143477 0.697701448990739
O2_1 O -0.582627786936623 0.470608300266521 0.711791816714950
C1_1 C -0.572058647834279 0.532922507260779 1.044564305184742
N1_1 N -0.564800197819590 0.588838833090576 1.177096174740229
C2_1 C -0.569663109377714 0.403677367003774 1.040570221622339
H1_1 H -0.574710470689380 0.682348430471992 1.181362946539292
C5_1 C -0.556354376844216 0.528146327938471 1.304439656864028
H2_1 H -0.574810301376378 0.356887679306266 0.937606729594315
C3_1 C -0.559916308101837 0.338850789609292 1.169026157846879
C4_1 C -0.552645177709473 0.398581866447623 1.300789407797821
N2_1 N -0.552913652146365 0.596006448288118 1.426389295017522
H3_1 H -0.558361652905117 0.238177886590557 1.166425891746325
H4_1 H -0.544710135211839 0.348911477195481 1.401012105973430
H5_1 H -0.563514798640758 0.687972322108708 1.426095854611594
H6_1 H -0.557508333460104 0.551123939484025 1.522630368212617
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            109                                                 #
# Energy:          -17761.6365473 kJ/mol                               #
# Relative energy: 10.3256133 kJ/mol                                   #
# Density:         1.46570233 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'2_rank_109
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.890487235445201
_cell_length_b 9.810592549774855
_cell_length_c 23.731383119647806
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 63.014695806976974
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.836336039625165 0.691267755006711 0.208921434319316
H1_0 H -0.940875510406773 0.704751471052311 0.234614140353494
C1_0 C -0.754214208596631 0.805261990583924 0.184571050135651
C5_0 C -0.787983423764959 0.560350181726831 0.201827053417156
C2_0 C -0.611845428679971 0.783340080101049 0.150238599723743
N3_0 N -0.826326890045357 0.923425489179204 0.197651958648030
C4_0 C -0.645548985381905 0.539258430098686 0.166944427038277
N2_0 N -0.877483916446166 0.458454307824472 0.227908851227833
H2_0 H -0.544218965317428 0.870448515816824 0.131928913799895
C3_0 C -0.560385631210695 0.650958043014159 0.141984976048138
S1_0 S -0.759119442115407 1.070056014613472 0.175586995729452
H4_0 H -0.605576981231505 0.436304115270726 0.161102486097829
H5_0 H -0.842260781704061 0.360512505421140 0.222109576939800
H6_0 H -0.982628220120040 0.469169405672985 0.252786794267272
H3_0 H -0.449878188363149 0.634372205209830 0.115164881429065
O1_0 O -0.860516306023122 1.167540689559613 0.219800691708094
O2_0 O -0.618196765216993 1.084785684560658 0.167334797993632
C6_0 C -0.752486679401960 1.101800123719383 0.100141728820122
C7_0 C -0.811289236634552 1.219985248167247 0.090225938052243
C11_0 C -0.684160657171168 1.008513836298990 0.051161790721868
H7_0 H -0.867052614236548 1.290516104948993 0.128836718415568
C8_0 C -0.800682812245840 1.244447021688352 0.030237808738879
C10_0 C -0.675374170771764 1.033641104828580 -0.008275751693379
H11_0 H -0.638953107812260 0.916465655999596 0.059374690197024
H8_0 H -0.846024186203684 1.336353813315139 0.022095119345830
C9_0 C -0.733549200781277 1.151797706938770 -0.018744469805626
H10_0 H -0.623286793842577 0.960837100293716 -0.046375045137972
H9_0 H -0.728491234487104 1.170860795517420 -0.064902225921871
H9_1 H -0.716418551405694 0.613497347424211 0.077203713044326
C9_1 C -0.721095454534698 0.628483159960296 0.032809498228855
C8_1 C -0.842490036779160 0.600592558498813 0.028775525331866
C10_1 C -0.604900366293016 0.675529303833813 -0.020184849584451
C7_1 C -0.846953922664532 0.615656144709999 -0.028786210448389
H8_1 H -0.933136440552402 0.564551926972045 0.070334436996520
C11_1 C -0.609079265076188 0.692872326934474 -0.077577870926254
H10_1 H -0.510729544232462 0.699335474525150 -0.016785354229556
C6_1 C -0.729423004987640 0.659519769954046 -0.081793242524505
H7_1 H -0.939864290671233 0.593346784399329 -0.033298004232863
H11_1 H -0.520940812334833 0.734980108441553 -0.118372293016677
S1_1 S -0.729151096059762 0.666223872187895 -0.157303946565978
N3_1 N -0.666392475217057 0.810329718861055 -0.187682096298291
O1_1 O -0.870065953192455 0.638220600300313 -0.146499115783855
O2_1 O -0.624453358240432 0.566211553767430 -0.197297822526502
C1_1 C -0.736430294298738 0.928792591982928 -0.166241367803118
N1_1 N -0.659186215719097 1.043198537244228 -0.195127132227899
C2_1 C -0.872832878525797 0.949949437847883 -0.120671967825952
H1_1 H -0.558598467914077 1.029399838282714 -0.228194057323249
C5_1 C -0.708901532610216 1.173863376300669 -0.184666248103809
H2_1 H -0.937002597489992 0.863054490223896 -0.097210735752162
C3_1 C -0.925927224605588 1.082177236094416 -0.108692023905204
C4_1 C -0.847334162059977 1.194208351914219 -0.140139278736306
N2_1 N -0.624022013353374 1.274977874831271 -0.216541209219381
H3_1 H -1.032887517260875 1.097210256975607 -0.073931531040813
H4_1 H -0.888485590467063 1.297098257959893 -0.132288655011434
H5_1 H -0.657707973506899 1.373316132472471 -0.208164461902019
H6_1 H -0.522852812548989 1.262697737419536 -0.249217799758814
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            110                                                 #
# Energy:          -17761.5897217 kJ/mol                               #
# Relative energy: 10.3724389 kJ/mol                                   #
# Density:         1.376223758 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_110
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.937272987920828
_cell_length_b 10.804884152100273
_cell_length_c 9.452572398780953
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.175238990370758
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.582576560511193 0.404454877543737 0.894333169601764
H1_0 H -0.595959383111133 0.313021672479697 0.887508624997980
C1_0 C -0.583217968392711 0.465056466513232 1.022425023850259
C5_0 C -0.567170337620778 0.457103789211145 0.775588193604348
C2_0 C -0.569029545573863 0.590921617028186 1.028788393261103
N3_0 N -0.597917482522712 0.390018460978528 1.125559278740649
C4_0 C -0.553013073871408 0.583501690800974 0.781561221742840
N2_0 N -0.565923626739655 0.385482582256992 0.660277907948976
H2_0 H -0.568002411715564 0.641013945063678 1.128635956433756
C3_0 C -0.554306529662674 0.647795204593318 0.907718465134607
S1_0 S -0.610592340085723 0.443424431161874 1.273746970032290
H4_0 H -0.539922582567939 0.626223639392723 0.688754890082852
H5_0 H -0.579228351391374 0.294951886038138 0.653803589267181
H6_0 H -0.558883816119494 0.426581819316842 0.568209725249398
H3_0 H -0.542786009433764 0.745587375066973 0.912695526318728
O1_0 O -0.627015515065629 0.334852292315370 1.351934889986564
O2_0 O -0.565143865828027 0.518066574031774 1.358331587860172
C6_0 C -0.671941881578885 0.540126478016651 1.232768672212726
C7_0 C -0.717171273071275 0.502944985921562 1.126552578659374
C11_0 C -0.674730405072254 0.649380992230118 1.310109344379741
H7_0 H -0.714268937864314 0.417900818521693 1.066610216698035
C8_0 C -0.765826940219166 0.576190511636411 1.098992863050055
C10_0 C -0.723544605925310 0.722369981433345 1.280922512104369
H11_0 H -0.639103266714620 0.676667227058638 1.392062387605014
H8_0 H -0.801423450015531 0.547816543146592 1.017172073041510
C9_0 C -0.769127849682455 0.685706188189767 1.175956074714849
H10_0 H -0.725833993917929 0.807755244569916 1.340836713254934
H9_0 H -0.807346024711102 0.742293388417514 1.153814489445732
H9_1 H -0.682683944575822 0.347454776060660 0.587859155165567
C9_1 C -0.724860936313934 0.366528327599013 0.610787757271463
C8_1 C -0.761817670061541 0.442983206211145 0.518462960934688
C10_1 C -0.742033653095245 0.314457025232054 0.731381301120633
C7_1 C -0.815977331562986 0.467474404357486 0.546310686948074
H8_1 H -0.748414778661633 0.483963626422912 0.424731936278267
C11_1 C -0.796283874511839 0.337713704242043 0.760018731269524
H10_1 H -0.713032978204660 0.255071607723095 0.802673730818689
C6_1 C -0.832753749545038 0.414214861701240 0.667131354903323
H7_1 H -0.844902508456485 0.527698935285926 0.475626478588980
H11_1 H -0.810333247333678 0.297242181649466 0.853203367545935
S1_1 S -0.903236977819097 0.444089606463698 0.694426078348900
N3_1 N -0.905379058396530 0.398363527139810 0.851772019590527
O1_1 O -0.939899405497434 0.357800133274986 0.596562830446377
O2_1 O -0.914710341284122 0.574636969235054 0.660891001354251
C1_1 C -0.916683194014430 0.469473804095892 0.961640161207718
N1_1 N -0.924517709401055 0.399983346989585 1.078571019263767
C2_1 C -0.921960455009317 0.597957776168829 0.972270659369214
H1_1 H -0.923819019979372 0.304853445166526 1.069180693243599
C5_1 C -0.939457593301402 0.446432394536175 1.201040777885162
H2_1 H -0.916440861906700 0.655680378155234 0.882154207369766
C3_1 C -0.936455267921007 0.647960949394343 1.097120378789185
C4_1 C -0.945155988676413 0.575240620571494 1.212101098020432
N2_1 N -0.948923083882033 0.365420654971057 1.301098143956283
H3_1 H -0.941159183705057 0.747755147060515 1.104127206306716
H4_1 H -0.957952711394579 0.614052881750229 1.307516848315084
H5_1 H -0.954976083317452 0.395646446533527 1.399293343031351
H6_1 H -0.937892989693722 0.274097183227911 1.297451748116641
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            111                                                 #
# Energy:          -17761.5389480 kJ/mol                               #
# Relative energy: 10.4232126 kJ/mol                                   #
# Density:         1.398375632 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_111
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 13.590364429785936
_cell_length_b 8.896271211006685
_cell_length_c 22.274349391757660
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 61.568741781698051
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -1.055572302678380 0.501744413759769 0.338868014468508
H1_0 H -1.045420305349474 0.507929214696375 0.289757956590102
C1_0 C -1.037812113515129 0.630602036829654 0.366428361449626
C5_0 C -1.090884916619037 0.368369197415051 0.372494319379176
C2_0 C -1.063807554193027 0.625683949042753 0.435356099998587
N3_0 N -0.994141626479879 0.744196367988841 0.320355080035730
C4_0 C -1.114669072603546 0.361551941813299 0.441190095900172
N2_0 N -1.103996933539206 0.251816669654797 0.338684902817961
H2_0 H -1.052639836584503 0.725115044885843 0.459570001815943
C3_0 C -1.102231552606818 0.491209004399522 0.471435676102133
S1_0 S -0.978946899581856 0.908045609353596 0.343161852363508
H4_0 H -1.143583356395711 0.256443164672528 0.468933300680352
H5_0 H -1.109669974252817 0.148415395322417 0.360101671839535
H6_0 H -1.072048240009774 0.255059389114793 0.286678061699881
H3_0 H -1.122142321940770 0.487562756245569 0.524944564010283
O1_0 O -0.929933179922114 0.999496676593825 0.280630121386564
O2_0 O -1.082873220917513 0.970799679060028 0.398895197933022
C6_0 C -0.879020789867371 0.902752932743205 0.373548943352879
C7_0 C -0.797809521424552 0.790069595780083 0.351496237813562
C11_0 C -0.881535134068047 1.016918133972983 0.417336961622085
H7_0 H -0.797354000065337 0.703181094732241 0.317027350168565
C8_0 C -0.716913949523008 0.792618325913296 0.373165059142988
C10_0 C -0.800172629472354 1.018551567816397 0.438476950245693
H11_0 H -0.946574776787594 1.102417673882054 0.434504986140458
H8_0 H -0.652982665918381 0.705371996366978 0.355921049096885
C9_0 C -0.717777570685106 0.907289717920594 0.416269038983739
H10_0 H -0.802480038943404 1.105247714117493 0.473516999853484
H9_0 H -0.654422280961724 0.909744289772332 0.433010242536464
H11_1 H -1.320609005459789 0.399677503487391 0.405624392842836
C11_1 C -1.400882277330460 0.349923655738899 0.440366959333905
C6_1 C -1.474672815508209 0.309337921224409 0.416114861267865
C10_1 C -1.432894384357844 0.328125236729330 0.509257451215174
S1_1 S -1.436522924142376 0.338354505412064 0.328595468909892
C7_1 C -1.579516310087956 0.247656930465255 0.459325252642956
C9_1 C -1.537067064723641 0.265729604499090 0.552786191735457
H10_1 H -1.376954033739967 0.362804724139571 0.529001257195195
N3_1 N -1.443273421456966 0.178943871050107 0.296859631841116
O1_1 O -1.526394540564220 0.429599428085294 0.327824278640272
O2_1 O -1.325138361594466 0.407264385878611 0.295995942359196
H7_1 H -1.635807244932171 0.218735443082048 0.439061510158435
C8_1 C -1.610447491483399 0.225521651145859 0.527922256045625
H9_1 H -1.562634857337948 0.250774535368393 0.606724887756437
C1_1 C -1.372826988464430 0.064772056127035 0.291135888662214
H8_1 H -1.692062842923079 0.177776320382479 0.562090363879716
N1_1 N -1.388138156475435 -0.063938790854902 0.261823830688997
C2_1 C -1.289202673606052 0.060342017314808 0.310879993671561
H1_1 H -1.440456970751995 -0.057871111653424 0.240003744915635
C5_1 C -1.330597060530052 -0.195483090464248 0.253167438798872
H2_1 H -1.271855806072599 0.159347271842025 0.332568215646206
C3_1 C -1.227949744522539 -0.071627926395208 0.301236842523757
C4_1 C -1.247117049967506 -0.200248443095074 0.273343790985886
N2_1 N -1.355527644791096 -0.313408166938845 0.225202160621214
H3_1 H -1.163680744799212 -0.074701996240984 0.317174549918660
H4_1 H -1.200067847722347 -0.303446706211885 0.266171991222459
H5_1 H -1.424892092674500 -0.313472162006082 0.217902973443822
H6_1 H -1.327621734397039 -0.415276870431580 0.231641965390490
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            112                                                 #
# Energy:          -17761.4826564 kJ/mol                               #
# Relative energy: 10.4795041 kJ/mol                                   #
# Density:         1.410582494 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_112
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 24.262189584097044
_cell_length_b 10.607110389923308
_cell_length_c 9.266169100669696
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.095491146577970
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.825120398749105 0.584143162561836 0.310614365194681
H1_0 H -0.837127737565329 0.678165959921845 0.303678680236746
C1_0 C -0.828388295892510 0.522622086359767 0.439512423026280
C5_0 C -0.808537379314007 0.531030609216716 0.191378799177419
C2_0 C -0.813606811939085 0.394844962635038 0.447816996136300
N3_0 N -0.846681087686254 0.599722006263150 0.538332303434739
C4_0 C -0.794389057002118 0.402548730008165 0.198399719975372
N2_0 N -0.806362719027612 0.605362777276106 0.075171135087270
H2_0 H -0.814381714180852 0.343524184279509 0.548585948784718
C3_0 C -0.797395454408374 0.337042355750956 0.326369542670368
S1_0 S -0.855614143734014 0.558693582094741 0.696765684734728
H4_0 H -0.780539385524008 0.358854765944435 0.105106773453225
H5_0 H -0.822661278073359 0.694436282297387 0.067510001546086
H6_0 H -0.799591104518307 0.564108247172394 -0.019429607066136
H3_0 H -0.787067734390631 0.236942883450655 0.331585352068020
O1_0 O -0.811228353185243 0.477813344418261 0.777403771666526
O2_0 O -0.864517076268957 0.676516940534955 0.773867902606616
C6_0 C -0.920603358599933 0.476275412600077 0.684784648943477
C7_0 C -0.937971418316792 0.387649354976612 0.574666227425314
C11_0 C -0.953583417140575 0.503244118467389 0.790333517161586
H7_0 H -0.912868302013905 0.368240320791579 0.490874955393467
C8_0 C -0.988755687817371 0.325459542047981 0.571311278628034
C10_0 C -1.004468082287773 0.440836804530948 0.785103838844859
H11_0 H -0.939626168232747 0.573986238976408 0.873600432430816
H8_0 H -1.002674821304969 0.257832947197229 0.484197069112349
C9_0 C -1.022032393413995 0.351482283408653 0.676232994021025
H10_0 H -1.030862589869100 0.463727220494638 0.865289894401142
H9_0 H -1.061767518454661 0.303070893520461 0.672128487641618
C3_1 C -0.688868902363679 0.661087124719939 0.491919006959973
C2_1 C -0.672881955300384 0.601343780043014 0.371147920201868
C4_1 C -0.694120420846440 0.596303507142098 0.618839449586915
H3_1 H -0.697794881007909 0.761927646955323 0.486604196347194
C1_1 C -0.661535528385823 0.471909606822866 0.379011978450393
H2_1 H -0.670377339029760 0.652239608037284 0.271025153552804
C5_1 C -0.681815833435176 0.466677669117495 0.626748832513303
H4_1 H -0.708341752740200 0.641642122238218 0.710708166248587
N1_1 N -0.665513814092832 0.411613141578485 0.508187391216898
N3_1 N -0.646310640897704 0.391926144359431 0.278121560968047
N2_1 N -0.685449393516388 0.393504198643644 0.742733253535940
H1_1 H -0.653248743929904 0.317483837208032 0.516326626087135
S1_1 S -0.634876444374688 0.437762214585407 0.123138215611013
H5_1 H -0.670912156322168 0.302657495059887 0.750241068174423
H6_1 H -0.691517465453976 0.435731815435640 0.837611108383071
O1_1 O -0.620906754203022 0.322592731863298 0.048070686458815
O2_1 O -0.679883738525369 0.513637910837470 0.036874883082003
C6_1 C -0.572769687867373 0.530432214189961 0.149456908644007
C7_1 C -0.530856736912419 0.507981536743612 0.270526224445016
C11_1 C -0.564832108539496 0.616006769076791 0.040375321473852
H7_1 H -0.537684147882274 0.439699415282882 0.353131550897590
C8_1 C -0.480287037428732 0.572774463207547 0.282295217725783
C10_1 C -0.513888477028317 0.679226976569882 0.052829207185056
H11_1 H -0.597885074396984 0.631514099138448 -0.053556291518064
H8_1 H -0.447262482171972 0.555662872721722 0.376020804957896
C9_1 C -0.471686232798579 0.657956301875172 0.173550135609186
H10_1 H -0.506881583082911 0.744117626457568 -0.033159705756536
H9_1 H -0.431971712016316 0.707271065652591 0.181808104809742
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            113                                                 #
# Energy:          -17761.4416181 kJ/mol                               #
# Relative energy: 10.5205425 kJ/mol                                   #
# Density:         1.416514891 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_113
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.651083979621783
_cell_length_b 10.763779904639515
_cell_length_c 12.328148974778745
_cell_angle_alpha 73.325180151678197
_cell_angle_beta 107.455311529581337
_cell_angle_gamma 97.487076548686630
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.570167148772425 0.347443165936813 0.355362455164436
H1_0 H 0.571869779471463 0.249008880731692 0.366474470256931
C1_0 C 0.687583451834774 0.425009188669197 0.328219977317071
C5_0 C 0.448865538568684 0.391773643193821 0.364707515066129
C2_0 C 0.680957815041994 0.558909376757885 0.311153677934410
N3_0 N 0.791842408253872 0.357771719893838 0.320008594623308
C4_0 C 0.442866411125047 0.525773969113000 0.348148363265478
N2_0 N 0.342270929914062 0.304482728384358 0.389955235048059
H2_0 H 0.770640673946365 0.623653433795309 0.290356048558878
C3_0 C 0.559293439847801 0.606533237099820 0.321852278105213
S1_0 S 0.941345780680822 0.423931207338580 0.295468890832369
H4_0 H 0.348870106338511 0.562853647612312 0.357635257679994
H5_0 H 0.242018455331737 0.337276052614088 0.374768199446007
H6_0 H 0.341379260305088 0.210459730106161 0.386074970779692
H3_0 H 0.554126339418244 0.710232754830465 0.310266651323779
O1_0 O 1.022850783862729 0.505281375182834 0.372346322768971
O2_0 O 1.021993142373373 0.315185684854334 0.297475608455498
C6_0 C 0.900890847649118 0.524068799939507 0.148222849983296
C7_0 C 0.949993249185697 0.654211511267133 0.127027323494500
C11_0 C 0.821453633681513 0.470251812710347 0.056016541494065
H7_0 H 1.010270806882200 0.693659184803129 0.200758671348858
C8_0 C 0.918796970901465 0.731614097824319 0.011305321007121
C10_0 C 0.791420971108511 0.548480883519960 -0.059050248976207
H11_0 H 0.784638677287388 0.368292318252148 0.074630185871178
H8_0 H 0.953963022809117 0.833986001993006 -0.006239865454916
C9_0 C 0.839809177145101 0.679077853771028 -0.081347099045919
H10_0 H 0.730307642727688 0.507485945360531 -0.131663298906362
H9_0 H 0.814734171509566 0.740284327816083 -0.171193101906759
O2_1 O 0.523696164064121 0.076905400460821 0.365084018173982
S1_1 S 0.400963321321442 -0.010072760111746 0.322137473539136
N3_1 N 0.263136285458250 0.041307846656249 0.338072704064087
O1_1 O 0.424060014042067 -0.149033677230942 0.370104681987203
C6_1 C 0.373794288242714 0.025129658000256 0.166808528975988
C1_1 C 0.142038073585522 -0.032858683153849 0.353158811891708
C7_1 C 0.286001251607887 -0.060902594652752 0.105499475806389
C11_1 C 0.436790804713335 0.138446442549561 0.107799882287055
N1_1 N 0.029373003016284 0.040358374832294 0.342858567793348
C2_1 C 0.117432636989179 -0.167950622773106 0.381308966023316
H7_1 H 0.239931236237650 -0.150095429119316 0.153055700799858
C8_1 C 0.260561977862934 -0.031668964995499 -0.016330858481604
C10_1 C 0.411109164625557 0.166195720470388 -0.014019342775268
H11_1 H 0.505590698527689 0.203718088253700 0.156935852332678
H1_1 H 0.045270996469216 0.139815187155760 0.322952427921461
C5_1 C -0.100722135236651 -0.009197483727055 0.363607386324150
H2_1 H 0.203770338133888 -0.229154750926034 0.392128643095805
C3_1 C -0.014113575058635 -0.221163906226046 0.403688863340822
H8_1 H 0.193168748020475 -0.098313565555908 -0.064863709054506
C9_1 C 0.322832810565269 0.081762361964232 -0.076067987506409
H10_1 H 0.459574446014964 0.254583528166815 -0.060634266214665
C4_1 C -0.123671314027675 -0.144766516607765 0.395798450685635
N2_1 N -0.198277394254504 0.074981833763223 0.350674422797971
H3_1 H -0.028871567473930 -0.326439930201065 0.430116464264784
H9_1 H 0.302419302950358 0.103700422510994 -0.171187824962653
H4_1 H -0.224590408494093 -0.186157985014462 0.416339927562646
H5_1 H -0.296030087786391 0.043467768117439 0.367552967637319
H6_1 H -0.175803416502346 0.173060575558533 0.338020650998843
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            114                                                 #
# Energy:          -17761.4095302 kJ/mol                               #
# Relative energy: 10.5526304 kJ/mol                                   #
# Density:         1.377841919 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_114
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P 3_2 2 1'
_symmetry_Int_Tables_number 154
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z+2/3
3 -x+y,-x,z+1/3
4 y,x,-z
5 x-y,-y,-z+1/3
6 -x,-x+y,-z+2/3
_cell_length_a 9.078963155625388
_cell_length_b 9.078963155625388
_cell_length_c 25.252694945677433
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 120.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.696311158713574 0.744836429023539 -0.632556687186697
H1_0 H 0.597262031525234 0.690813933092765 -0.659520408362342
C1_0 C 0.740588947007516 0.638241735146645 -0.607274717914262
C5_0 C 0.779766877702264 0.917291473458407 -0.627600813217384
C2_0 C 0.886018682757076 0.714366060763435 -0.575227222096507
N3_0 N 0.630445587746992 0.471166374437555 -0.617308994574572
C4_0 C 0.921761258278196 0.993778624479312 -0.593946484042436
N2_0 N 0.724217485202737 1.005074163224468 -0.656257613932320
H2_0 H 0.930175942066649 0.637126957843341 -0.555833324718648
C3_0 C 0.973022719104415 0.890661449011116 -0.569055551361278
S1_0 S 0.661992370804807 0.324102846595093 -0.596278549406906
H4_0 H 0.988647587273396 1.130956349883583 -0.589311356035980
H5_0 H 0.768523450044690 1.128491374297519 -0.645190212121378
H6_0 H 0.607076955831680 0.944297605998138 -0.674031938541016
H3_0 H 1.085179878376615 0.948480603344269 -0.543712103712880
O1_0 O 0.512512219989807 0.164978099244526 -0.614179340960382
O2_0 O 0.827415185370849 0.344154224736364 -0.611543574823287
C6_0 C 0.651980847316216 0.314645913096296 -0.525833946084880
C7_0 C 0.498000696192281 0.272177797890292 -0.501129220790666
C11_0 C 0.794187569487013 0.343783032366205 -0.496459116131675
H7_0 H 0.389354523957315 0.250673195409066 -0.525057167740230
C8_0 C 0.486235933139769 0.255691213403531 -0.446261916145095
C10_0 C 0.780867210935330 0.326796881463715 -0.441447013018004
H11_0 H 0.912852042901981 0.377468243562417 -0.516655519457503
H8_0 H 0.367571011051381 0.223066901897303 -0.426216108657722
C9_0 C 0.626710353567931 0.280743816679385 -0.416521355816774
H10_0 H 0.891689539641454 0.350709548451120 -0.418279138397105
H9_0 H 0.615242360388618 0.262086892007320 -0.373854691018830
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            115                                                 #
# Energy:          -17761.3652701 kJ/mol                               #
# Relative energy: 10.5968904 kJ/mol                                   #
# Density:         1.415653761 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_115
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.424290661285898
_cell_length_b 10.741827614242128
_cell_length_c 9.331779461746423
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.941395101560047
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.182666690584309 0.605515431760430 0.425838035872508
H1_0 H -0.177483685709475 0.700774938204910 0.436251826621568
C1_0 C -0.170491028683696 0.533962472762734 0.547213396773163
C5_0 C -0.196632958391514 0.560037849553073 0.290910525750973
C2_0 C -0.169683124423415 0.404572722612066 0.528274972371485
N3_0 N -0.162294512017224 0.603800432572598 0.668283753782506
C4_0 C -0.197457109155911 0.430491131712214 0.272426636881209
N2_0 N -0.209363898366606 0.642968682338702 0.184794472713322
H2_0 H -0.160185330138124 0.345430742047039 0.621250309900768
C3_0 C -0.183106363768556 0.355529693659648 0.391140441689207
S1_0 S -0.136439249971511 0.554542298675164 0.820752272027204
H4_0 H -0.209320006027737 0.392482435397048 0.166267470957051
H5_0 H -0.195342024191828 0.733742325600428 0.197159730444895
H6_0 H -0.205762461890465 0.611031468094162 0.083151038623425
H3_0 H -0.182176236526866 0.254908396116422 0.377279084057868
O1_0 O -0.158724135325653 0.639169153614699 0.927175523524703
O2_0 O -0.144455044114177 0.421939145877295 0.848054450677527
C6_0 C -0.061362364620262 0.583596705968594 0.827622197371796
C7_0 C -0.028863461478799 0.521458276324771 0.730952054632526
C11_0 C -0.035895861210698 0.665168592824132 0.930604735667796
H7_0 H -0.049128595901900 0.456098323941487 0.653160539676647
C8_0 C 0.029962974788239 0.542661140911845 0.737353388417095
C10_0 C 0.023175415032086 0.684382948866193 0.936966349061313
H11_0 H -0.061969620729248 0.710877982105872 1.006046722538174
H8_0 H 0.055805420980565 0.494246467859770 0.663259476406301
C9_0 C 0.055929510320957 0.623825696411865 0.840359473251294
H10_0 H 0.043768022781620 0.745022930388374 1.019460189462370
H9_0 H 0.102024501146943 0.637853432560250 0.846671008346715
H6_1 H -0.318048288539107 0.797672346024828 0.335394937777981
N2_1 N -0.307317683136065 0.890350153853075 0.339736268969975
C5_1 C -0.312541615917831 0.962728784373594 0.221770917540241
H5_1 H -0.308048284789797 0.932796576753175 0.437382547086731
N1_1 N -0.324328532214002 0.906723284626135 0.091332173661543
C4_1 C -0.306706475100934 1.092966527784180 0.224587951368027
H1_1 H -0.334930383229016 0.812828744710991 0.090281889919829
C1_1 C -0.331341794479526 0.968220290554766 -0.038788678077275
C3_1 C -0.314540044172134 1.158070848140789 0.096047408181906
H4_1 H -0.296272619192952 1.139128350136952 0.327007825898610
C2_1 C -0.326784671773284 1.098108734158786 -0.035928409455725
N3_1 N -0.342736564495572 0.889487141758718 -0.151764656756716
H3_1 H -0.310920712080565 1.259301909281847 0.098471884723873
H2_1 H -0.331573639640237 1.149586931469139 -0.136192134427249
S1_1 S -0.362075638215761 0.936420983759974 -0.310231577380210
O1_1 O -0.374360327385030 0.822184766687804 -0.394870406017885
O2_1 O -0.322551324937032 1.022364783224534 -0.375023428373449
C6_1 C -0.428365251467419 1.017489093883130 -0.306762534289988
C7_1 C -0.467085155154747 0.983684375437340 -0.208034119695026
C11_1 C -0.441955305933405 1.109112182992355 -0.410388386069392
H7_1 H -0.455835226494276 0.911232059534070 -0.129274850295885
C8_1 C -0.520146477672330 1.043135649503455 -0.212889864526905
C10_1 C -0.495310546724372 1.166840033387113 -0.415155892528194
H11_1 H -0.411294221392612 1.133464048189533 -0.486900492298061
H8_1 H -0.550677025615649 1.016732175411551 -0.136586702021984
C9_1 C -0.534280090822467 1.134535210079802 -0.316276265545542
H10_1 H -0.506877438365253 1.235840295267971 -0.498058784617787
H9_1 H -0.575842921637555 1.180103341287098 -0.321186986515674
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            116                                                 #
# Energy:          -17761.3568469 kJ/mol                               #
# Relative energy: 10.6053137 kJ/mol                                   #
# Density:         1.449019084 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_116
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.132151902411053
_cell_length_b 8.675809410390727
_cell_length_c 29.226072637327547
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 99.245338385774431
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.575277286797699 0.602463795195463 -0.063737324449602
H1_0 H -0.595764181068061 0.546862640141267 -0.095129831322521
C1_0 C -0.435768291753784 0.665441228941171 -0.051145469217317
C5_0 C -0.689214808573885 0.612739906123285 -0.038852582386772
C2_0 C -0.412320290413245 0.752737277686248 -0.010171475965670
N3_0 N -0.344872806357873 0.631400956115011 -0.081899842250205
C4_0 C -0.665695984394304 0.699008487915247 0.002301611244347
N2_0 N -0.815883705890341 0.539503158532462 -0.055457634525337
H2_0 H -0.304341085804298 0.803627244132751 0.001471878685046
C3_0 C -0.528249729413399 0.767967877290069 0.015390024076138
S1_0 S -0.176517918322091 0.684088888142592 -0.075493935721923
H4_0 H -0.754134915399204 0.709310349972646 0.022841328939323
H5_0 H -0.831685990166589 0.497798838793137 -0.088402509613400
H6_0 H -0.907835705272657 0.559885727933801 -0.040541019702085
H3_0 H -0.510649641166481 0.835961468409722 0.047138956461003
O1_0 O -0.091470100108003 0.655052247648705 -0.029010061051809
O2_0 O -0.113253101390203 0.612356083007907 -0.113525391373129
C6_0 C -0.174255584258379 0.887567610969123 -0.084647919610694
C7_0 C -0.058788300260132 0.975779288626551 -0.060774686270764
C11_0 C -0.283505350177591 0.954543914659968 -0.117592812244269
H7_0 H 0.024831219369638 0.921176466878438 -0.035184465268353
C8_0 C -0.052660772162967 1.133248629287774 -0.070151364249437
C10_0 C -0.275886231726945 1.111452011327781 -0.127021504672815
H11_0 H -0.372973226893097 0.883974451847885 -0.135677114961593
H8_0 H 0.035558382693080 1.203525144029473 -0.051104940084118
C9_0 C -0.160490234431570 1.200887268193115 -0.103385802600593
H10_0 H -0.359560204205844 1.163888176708649 -0.153101619100860
H9_0 H -0.155295874237458 1.323819071732970 -0.110526152453476
O1_1 O -0.733032202064909 0.489854576302982 -0.148926672895154
S1_1 S -0.759817596603438 0.446088263063268 -0.198378011169225
N3_1 N -0.852937972754225 0.291217037382768 -0.208983500202506
O2_1 O -0.837669972387907 0.562181273003020 -0.229720765256107
C6_1 C -0.582773349405141 0.417858485026634 -0.215309062911549
C1_1 C -0.829042881764557 0.164690301285809 -0.181301137503128
C7_1 C -0.577204559963054 0.354567974870837 -0.259046858695500
C11_1 C -0.453651593154942 0.461691396358198 -0.186004398454147
N1_1 N -0.928869120305352 0.047859357418726 -0.194527715903684
C2_1 C -0.720683878990211 0.138310463590037 -0.142299055002548
H7_1 H -0.678771978498141 0.322442216527514 -0.281859303184123
C8_1 C -0.439915517640684 0.332326676333584 -0.272873176308695
C10_1 C -0.316869780003624 0.440081056955885 -0.200598644654642
H11_1 H -0.456352878830758 0.512384439282052 -0.152092562268667
H1_1 H -1.010478041044949 0.066446709293047 -0.222950522209739
C5_1 C -0.930532884324078 -0.090269639494331 -0.172194448023047
H2_1 H -0.639387004481399 0.226878730017878 -0.130843345616297
C3_1 C -0.720626137342748 -0.001587325732796 -0.118745885246631
H8_1 H -0.433440609850507 0.280412187028755 -0.306388459471635
C9_1 C -0.309801065939761 0.373640648704956 -0.243508767817747
H10_1 H -0.216567455919383 0.474148814082416 -0.177536209261758
C4_1 C -0.824120086045403 -0.115823549276352 -0.132644696197337
N2_1 N -1.035158788270105 -0.193196536702473 -0.189239348856600
H3_1 H -0.635723732455599 -0.022615966897138 -0.088645709511242
H9_1 H -0.202941290603186 0.350414261275266 -0.253788048816359
H4_1 H -0.824183433630104 -0.225585203165108 -0.114954404199858
H5_1 H -1.041429282593737 -0.290494024104008 -0.170252565054709
H6_1 H -1.076036777561893 -0.197095824937234 -0.224183166270224
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            117                                                 #
# Energy:          -17761.3489626 kJ/mol                               #
# Relative energy: 10.6131980 kJ/mol                                   #
# Density:         1.4341837 g/cm^3                                    #
#                                                                      #
########################################################################
data_vi_Z'2_rank_117
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.597459559409602
_cell_length_b 10.691376108030259
_cell_length_c 12.503740365451453
_cell_angle_alpha 68.528278476932570
_cell_angle_beta 75.299691597919221
_cell_angle_gamma 85.906655523670139
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.428965072596748 0.383776315869985 0.888709527089153
H1_0 H 0.398542256854650 0.285070751002563 0.939711657078036
C1_0 C 0.326094008015355 0.468462210658106 0.842399841954050
C5_0 C 0.565253457920506 0.422992653617162 0.879746951736328
C2_0 C 0.362341562798771 0.605906816300688 0.789217760325341
N3_0 N 0.204677937964325 0.401753535042056 0.854823268232087
C4_0 C 0.600376747587096 0.561073699804929 0.829651167484592
N2_0 N 0.656241678200555 0.325665634621266 0.920345334067186
H2_0 H 0.284235297157913 0.675865235750511 0.752477645197050
C3_0 C 0.497407902730216 0.649619118799689 0.786475142624433
S1_0 S 0.073117093560425 0.469660433113094 0.799723177909461
H4_0 H 0.706586065927005 0.594982210660097 0.825004119101642
H5_0 H 0.633820251553620 0.230061288498805 0.929019092615389
H6_0 H 0.763516984189140 0.350019371552545 0.898772373333564
H3_0 H 0.524297459476034 0.756828843791556 0.747821266074542
O1_0 O -0.029442409616804 0.357042581042970 0.832105404176250
O2_0 O 0.010281582062129 0.584097137234024 0.830482158444771
C6_0 C 0.136070059518160 0.527455327455974 0.641909402687913
C7_0 C 0.251253820105008 0.466115327468637 0.587858932970001
C11_0 C 0.060947907186647 0.630105730489579 0.574523424534443
H7_0 H 0.308065701814198 0.385547439449488 0.641570721143338
C8_0 C 0.291788907251665 0.508950080343095 0.464367680916351
C10_0 C 0.101388798382009 0.670805146328944 0.451499685415221
H11_0 H -0.027946315643759 0.676427432186384 0.619015274521877
H8_0 H 0.382061652698489 0.462316647239928 0.421303963141683
C9_0 C 0.216710890832702 0.610793151314793 0.396402128403685
H10_0 H 0.044055209496208 0.750314981624851 0.397362700920496
H9_0 H 0.247414597326828 0.645033666027090 0.300201233710731
O2_1 O 0.364861896697530 0.141907270398795 1.089022255315029
S1_1 S 0.336864131227286 -0.002355496205076 1.159240117999826
N3_1 N 0.197755221130009 -0.066091485753604 1.152079944958872
O1_1 O 0.453300431342200 -0.092770103422994 1.135269681300539
C6_1 C 0.314667302801241 -0.017671138084867 1.309891092264245
C1_1 C 0.072531746044674 -0.001262510556852 1.142326137835030
C7_1 C 0.212415643510575 0.059771716655363 1.358137170370709
C11_1 C 0.398072849633765 -0.108474554996872 1.378596751134528
N1_1 N -0.036369511014859 -0.086475029402617 1.154119272013274
C2_1 C 0.039306756771423 0.133988159505074 1.120853719724391
H7_1 H 0.148055659879023 0.130777322671512 1.303985325160007
C8_1 C 0.193205676583457 0.043914605122500 1.476748750809989
C10_1 C 0.379239234750517 -0.121770897920817 1.496554155070609
H11_1 H 0.476667708453969 -0.167957917568294 1.339709852006693
H1_1 H -0.008810840056253 -0.184754069242794 1.163884652104366
C5_1 C -0.173839231403103 -0.048495693451986 1.148245177612940
H2_1 H 0.122289421634761 0.205987980614646 1.106245388129092
C3_1 C -0.100172097423077 0.175328712943512 1.114015812712047
H8_1 H 0.112413157801997 0.102211080441174 1.515446179992564
C9_1 C 0.276448033543026 -0.046533078853687 1.546088096017885
H10_1 H 0.445152527318806 -0.191850081115262 1.549692041542027
C4_1 C -0.208368977061565 0.086509857003939 1.129518674120037
N2_1 N -0.268344123317238 -0.143027874339479 1.162235544420929
H3_1 H -0.122762041384415 0.281229741648392 1.095426458933541
H9_1 H 0.261073903985976 -0.057680772617605 1.638514374969116
H4_1 H -0.316778203053183 0.118866800361321 1.123116054454442
H5_1 H -0.367419715481651 -0.112106866112563 1.146864790659003
H6_1 H -0.232834802123678 -0.232658979575727 1.152128052486975
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            118                                                 #
# Energy:          -17761.3465375 kJ/mol                               #
# Relative energy: 10.6156230 kJ/mol                                   #
# Density:         1.403766124 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_118
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.966253912834738
_cell_length_b 10.592150863427387
_cell_length_c 9.294636059611118
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.971705300533017
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.079904121980535 0.911104902034104 0.060498027677282
H1_0 H -0.092851492827413 0.817322642652166 0.063049098966497
C1_0 C -0.083034257940969 0.970596463129447 -0.070892099536098
C5_0 C -0.063520207651768 0.966556807270444 0.186600697978788
C2_0 C -0.070712011322498 1.099725422300610 -0.074134061452706
N3_0 N -0.098366286201440 0.890314718597877 -0.178903393258493
C4_0 C -0.050466735457726 1.095974047349537 0.183912381680522
N2_0 N -0.060348269484748 0.894012390723093 0.304730728386745
H2_0 H -0.072248351120791 1.149850285749972 -0.175844778101325
C3_0 C -0.054734775336588 1.159925578971419 0.054042608607506
S1_0 S -0.109834887290232 0.936643174691707 -0.338925529035527
H4_0 H -0.036130758718064 1.141539799492456 0.282355909505618
H5_0 H -0.074871907168796 0.803004892406539 0.305607186306940
H6_0 H -0.054102083072169 0.936632299150395 0.402125036198200
H3_0 H -0.044836602206737 1.260425900568016 0.052396855296310
O1_0 O -0.064497205383075 1.010466463023717 -0.403305721849164
O2_0 O -0.125337378733529 0.822163581566309 -0.420605763678137
C6_0 C -0.170770915519842 1.032490452650819 -0.342038667363007
C7_0 C -0.175888336384302 1.127021829654747 -0.445972290103958
C11_0 C -0.214495452004747 1.004010855366058 -0.249929948838496
H7_0 H -0.141421462598657 1.146744573778010 -0.517115454951155
C8_0 C -0.225762212294690 1.194069838781627 -0.457795535554569
C10_0 C -0.264040275725042 1.072257933225815 -0.262474644935356
H11_0 H -0.209826139204580 0.928251184750921 -0.171590787630285
H8_0 H -0.230262680253743 1.266968004430028 -0.539768960966084
C9_0 C -0.269759147002452 1.166843110064161 -0.366445848372273
H10_0 H -0.298648581517567 1.050515371983516 -0.192065041311044
H9_0 H -0.308699104083192 1.218966242614377 -0.375676889315828
H8_1 H -0.208921118608099 0.951180197101501 0.089921842115032
C8_1 C -0.236247738493471 0.937459741285196 0.181057127714920
C7_1 C -0.288192203750432 0.996797025746531 0.182125448752896
C9_1 C -0.218951282814424 0.862573799495136 0.297037079926580
C6_1 C -0.322573224047737 0.981339180394780 0.300806382361978
H7_1 H -0.301880228025237 1.056095012210987 0.092819866196298
C10_1 C -0.253757836533685 0.847130806327428 0.414612431804856
H9_1 H -0.178302670191418 0.816917923392714 0.297110743959436
S1_1 S -0.389393101223129 1.057208934747810 0.295805061845003
C11_1 C -0.305659351063351 0.906342204305146 0.417216300306359
H10_1 H -0.239924765693253 0.790722182743397 0.506326805709968
N3_1 N -0.404352768589635 1.104635294954876 0.452181547871555
O1_1 O -0.381231107122570 1.172374917436556 0.209558422806131
O2_1 O -0.429009064731025 0.967087960917135 0.229704142102828
H11_1 H -0.332167536617844 0.894897909174730 0.510011570516883
C1_1 C -0.422381280975116 1.027672203324365 0.558932075201506
N1_1 N -0.424696873605019 1.088455469201683 0.689614357592260
C2_1 C -0.437022205489097 0.899729320127470 0.555966733012814
H1_1 H -0.412020847340153 1.182142647758070 0.692295381685324
C5_1 C -0.437632377172703 1.031927323701832 0.816467267925257
H2_1 H -0.437103489623310 0.850024678673642 0.454059452822508
C3_1 C -0.449641273672320 0.838959750438721 0.684603584965289
C4_1 C -0.449644096225401 0.902341035319818 0.815144470138123
N2_1 N -0.438452565747182 1.104284106813531 0.935512849215317
H3_1 H -0.458901506586263 0.738298559958995 0.682726960423020
H4_1 H -0.459891000375717 0.856256586286292 0.915589458277533
H5_1 H -0.439556427301529 1.060006469133977 1.032764489644809
H6_1 H -0.423669936820615 1.195056943095592 0.935720690161230
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            119                                                 #
# Energy:          -17761.3148596 kJ/mol                               #
# Relative energy: 10.6473009 kJ/mol                                   #
# Density:         1.390919482 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_119
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 27.196757913445090
_cell_length_b 7.370142630149661
_cell_length_c 12.943582840113180
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 66.591737697824954
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.492363256936285 -0.305182926951469 -0.901246662534620
H1_0 H -0.471600773523066 -0.339574227660143 -0.851034480535361
C1_0 C -0.547431186847317 -0.317766481713344 -0.851771225660556
C5_0 C -0.463843935388083 -0.257689566104513 -1.010889950714933
C2_0 C -0.575729543899103 -0.275264752982999 -0.918327671583620
N3_0 N -0.566397163286270 -0.372125785231867 -0.742109016438158
C4_0 C -0.492053629398760 -0.213626583933118 -1.077681700875885
N2_0 N -0.409881159833146 -0.254146589237620 -1.048598935547828
H2_0 H -0.619013785776496 -0.286104955483383 -0.883759506737813
C3_0 C -0.547473581764239 -0.224134779759009 -1.030132924625662
S1_0 S -0.627252213338311 -0.437319759271606 -0.677518619742696
H4_0 H -0.469691421305894 -0.177259520326648 -1.165301149142936
H5_0 H -0.392857708402560 -0.335128348443207 -1.006929684858504
H6_0 H -0.390049759984247 -0.262327734816564 -1.133936633968595
H3_0 H -0.569925815464257 -0.195669542961345 -1.081595649643188
O1_0 O -0.645141035329898 -0.568322943546217 -0.740531220793181
O2_0 O -0.630965287019070 -0.499883729560198 -0.566762447767795
C6_0 C -0.669814383386911 -0.244467859550601 -0.653846094813836
C7_0 C -0.654796423477537 -0.081431290468735 -0.619586745862260
C11_0 C -0.718141704159916 -0.260333107219158 -0.666967097255625
H7_0 H -0.617098602984411 -0.072098181197601 -0.609098657715488
C8_0 C -0.688659134345791 0.068149372063152 -0.598784367411864
C10_0 C -0.751703739769654 -0.109615916746724 -0.646220674768033
H11_0 H -0.729076441129817 -0.388996746675894 -0.693070313683941
H8_0 H -0.676922333077079 0.196535753779260 -0.573927565966933
C9_0 C -0.736896508091723 0.054131251928166 -0.612624163786674
H10_0 H -0.789369242329759 -0.120008210158048 -0.656704718926728
H9_0 H -0.763055631755265 0.171674359120245 -0.597237678932757
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            120                                                 #
# Energy:          -17761.2962910 kJ/mol                               #
# Relative energy: 10.6658695 kJ/mol                                   #
# Density:         1.434313458 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_120
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.477560582456167
_cell_length_b 23.334445917127447
_cell_length_c 9.460567769269380
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 86.589269571358912
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.517286593076565 0.179318537826180 -0.065002837571852
H1_0 H -0.611438886095115 0.165349677643186 -0.059357269887769
C1_0 C -0.449950811973203 0.171025253664423 0.054098784263091
C5_0 C -0.465583801364159 0.196391745084120 -0.193913857599490
C2_0 C -0.317289772185138 0.180302218636968 0.040107023239507
N3_0 N -0.526424285127066 0.156070482942616 0.167932252717095
C4_0 C -0.333598129991325 0.207111567972705 -0.207293092908262
N2_0 N -0.544957689572726 0.201559627608587 -0.299301431900937
H2_0 H -0.261123668184779 0.173399693585816 0.131001519310800
C3_0 C -0.262179144601234 0.198239801502943 -0.090226794371552
S1_0 S -0.480678656831334 0.132523322125321 0.313902238302088
H4_0 H -0.290974406828404 0.222077634815462 -0.307996332997044
H5_0 H -0.636795087633517 0.185566863635951 -0.290057223660506
H6_0 H -0.507244463862797 0.201640181471333 -0.400789298382302
H3_0 H -0.159240035830487 0.205447764588369 -0.099609222583814
O1_0 O -0.342837407265354 0.132770876443506 0.331300171348993
O2_0 O -0.558807073155274 0.162215245406864 0.426579827538696
C6_0 C -0.531987996602163 0.059809609697147 0.316100726712522
C7_0 C -0.628052227736041 0.041165401488563 0.413700992178517
C11_0 C -0.471722680404794 0.022017194296243 0.218804596052583
H7_0 H -0.672086947666311 0.071115127222309 0.490063159753030
C8_0 C -0.664356556415712 -0.016351159588731 0.413253536841131
C10_0 C -0.508184095500804 -0.035369828441922 0.219913090382444
H11_0 H -0.396428721080329 0.037290114746902 0.143773699948084
H8_0 H -0.739083840830252 -0.031626515105020 0.488699024978307
C9_0 C -0.604674762132855 -0.054462343799184 0.317077431967994
H10_0 H -0.459741378211453 -0.065016867048697 0.145930205911875
H9_0 H -0.633554739274048 -0.099252929185172 0.317985137954366
O2_1 O -0.745589498677993 0.122529941201208 -0.080752385622552
S1_1 S -0.861151472424800 0.135279877109642 -0.156700007089886
N3_1 N -0.809579513361753 0.156065709373114 -0.310634164668285
O1_1 O -0.950426477085227 0.174828963196273 -0.080646975477766
C6_1 C -0.941084064192357 0.068713537103345 -0.177328810064076
C1_1 C -0.888832490991024 0.166518851919154 -0.416189611773497
C7_1 C -0.873530565056384 0.024008260586910 -0.245803995892711
C11_1 C -1.066513852215029 0.061331848436099 -0.122377532052190
N1_1 N -0.824812010403450 0.175665440022768 -0.546293565997712
C2_1 C -1.022644919037742 0.167630591548178 -0.411849992042355
H7_1 H -0.775047040958990 0.030532732869061 -0.285842466248451
C8_1 C -0.932983111679519 -0.028923678631733 -0.259233690170179
C10_1 C -1.125088705086435 0.008133834047417 -0.136453286713934
H11_1 H -1.116577524977441 0.096585479114332 -0.068233696464082
H1_1 H -0.726011187406382 0.172232887220748 -0.550842381049264
C5_1 C -0.882601854895083 0.184341461074171 -0.670259134016566
H2_1 H -1.076775184411459 0.160889966730097 -0.312033898352490
C3_1 C -1.084013884389791 0.176428932797341 -0.536960750919592
H8_1 H -0.880640512652636 -0.064402984343086 -0.310045655963719
C9_1 C -1.058731847415560 -0.036718727543711 -0.204753316860299
H10_1 H -1.222585743530889 0.001466299587430 -0.093400545856264
C4_1 C -1.016748318398416 0.185184730193053 -0.665724813180411
N2_1 N -0.808549715197482 0.190844657642147 -0.790388769961104
H3_1 H -1.188058604187065 0.175498738809143 -0.535056320778117
H9_1 H -1.105053414582370 -0.078160666988082 -0.213811279957310
H4_1 H -1.064196607390915 0.191788099303707 -0.763386639009556
H5_1 H -0.712518395487104 0.181381192789496 -0.796360022046774
H6_1 H -0.852759798053982 0.190321644954086 -0.883386149224431
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            121                                                 #
# Energy:          -17761.2671905 kJ/mol                               #
# Relative energy: 10.6949701 kJ/mol                                   #
# Density:         1.436589717 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_121
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 22.652553136030974
_cell_length_b 10.799941446843293
_cell_length_c 9.460706472459570
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 84.865933192307523
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.668978875911309 0.093667582337369 0.954353492912953
H1_0 H -0.669889887422461 0.189295391269812 0.949127364033363
C1_0 C -0.662745092247818 0.030019127867529 0.827847728967244
C5_0 C -0.682898737183050 0.041432691601963 1.084443536195010
C2_0 C -0.669731336113417 -0.098868455946373 0.834687897889830
N3_0 N -0.651620337787743 0.106253790692103 0.715098959849237
C4_0 C -0.689073145571341 -0.087778120888106 1.092160185752574
N2_0 N -0.689944784924878 0.117522882479798 1.196167027807536
H2_0 H -0.666598031955139 -0.151460950135683 0.736940874284661
C3_0 C -0.682660273414276 -0.155014844958765 0.966751416372454
S1_0 S -0.649846180590799 0.068734546583006 0.553476027171730
H4_0 H -0.700543126711222 -0.130727560434247 1.194705736127913
H5_0 H -0.703053775126353 0.084679295458404 1.294424997827408
H6_0 H -0.682265160237041 0.210647561022705 1.189067400288025
H3_0 H -0.687834935700251 -0.255192203584077 0.971753967075694
O1_0 O -0.658107346279424 -0.061677334581359 0.518904116648024
O2_0 O -0.691435246020784 0.154022899773090 0.489128466705729
C6_0 C -0.578053954028232 0.113547786482229 0.478249331234908
C7_0 C -0.550891642905518 0.220274007530217 0.525164471164869
C11_0 C -0.551386840908311 0.042706329726100 0.366667067156493
H7_0 H -0.571227891361857 0.272035769185595 0.615483307393409
C8_0 C -0.496713109003965 0.257416379640193 0.456871402357338
C10_0 C -0.496870893243163 0.080260792457884 0.300465795596551
H11_0 H -0.572873458819743 -0.041515959100291 0.334560149952551
H8_0 H -0.474772161303986 0.339705686903120 0.493233802912451
C9_0 C -0.469901271506302 0.188121481123931 0.344315343941345
H10_0 H -0.475033506534735 0.023987630408570 0.215650578750123
H9_0 H -0.427390788187443 0.216827247197253 0.292151135384444
C3_1 C -0.811385773782423 0.160269227366436 0.892437451299132
C2_1 C -0.824792736910890 0.098569197113566 1.021196899329290
C4_1 C -0.805665760321078 0.098438899739478 0.763377415256471
H3_1 H -0.804267232489362 0.260114265968848 0.893143484355137
C1_1 C -0.832880249179733 -0.029947633656983 1.020177009172441
H2_1 H -0.827507243596556 0.147556691373780 1.121603247378524
C5_1 C -0.814393846232553 -0.030423718334849 0.762698851426218
H4_1 H -0.792939310460428 0.145530620535334 0.663893578509516
N1_1 N -0.828134637342078 -0.087829639381052 0.889861844440327
N3_1 N -0.845737546160502 -0.110375868490001 1.129371749794472
N2_1 N -0.809571793620265 -0.100561366070386 0.644905526176264
H1_1 H -0.838598694166482 -0.181527401369494 0.889043422296859
S1_1 S -0.858227753394046 -0.066516167213082 1.289588099625849
H5_1 H -0.821137667625059 -0.192145155764592 0.646340315854244
H6_1 H -0.804142719920684 -0.058620380604023 0.548029564683527
O1_1 O -0.810957423181389 0.008083619455409 1.345311490436357
O2_1 O -0.872844598906323 -0.180187930924228 1.371620861853807
C6_1 C -0.923900729514667 0.025220233792369 1.305275178066085
C7_1 C -0.967246197857936 0.007709010793327 1.211156308781544
C11_1 C -0.932612681974037 0.108076874187379 1.418626599064090
H7_1 H -0.959961318177890 -0.058429698285534 1.124668387813451
C8_1 C -1.019788603853330 0.075276002208914 1.230544894817780
C10_1 C -0.985568352583196 0.174053353580916 1.437687910125891
H11_1 H -0.898541135344935 0.119699097110915 1.491549410637691
H8_1 H -1.053826175042534 0.062388392286051 1.157625224413011
C9_1 C -1.029044835483433 0.158205684705447 1.343558408962629
H10_1 H -0.993144165080929 0.237049261829670 1.527308963715217
H9_1 H -1.070314454883839 0.209873665685627 1.359307531121540
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            122                                                 #
# Energy:          -17761.2496763 kJ/mol                               #
# Relative energy: 10.7124843 kJ/mol                                   #
# Density:         1.419742609 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_122
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 6.526735551307028
_cell_length_b 40.105908703690829
_cell_length_c 9.013382513222624
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 98.636640557814900
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.254494939257447 0.139562237819850 0.595109783496659
H1_0 H -0.379928791916681 0.123411953121580 0.583275180186984
C1_0 C -0.199882473671317 0.153379796353500 0.467052702557452
C5_0 C -0.147697065216326 0.143562611936567 0.736037359620320
C2_0 C -0.017323611146305 0.172271245212819 0.483386160550736
N3_0 N -0.337038600185612 0.146783573238750 0.340742975299832
C4_0 C 0.035731897266427 0.162538989148627 0.753114020484820
N2_0 N -0.223746788825632 0.129250511694022 0.851094264034857
H2_0 H 0.033868294882159 0.182679973980289 0.384418545469581
C3_0 C 0.097711133843489 0.176228540556162 0.625764395762472
S1_0 S -0.332311939009263 0.168450595489805 0.192461721212187
H4_0 H 0.125154322237659 0.165526916967424 0.864131522606931
H5_0 H -0.364653759225470 0.117570077856170 0.836312216987365
H6_0 H -0.170790830709184 0.137873755841257 0.956284817873967
H3_0 H 0.240624381643769 0.190679918992389 0.636990889720261
O1_0 O -0.132795582854944 0.169199102603480 0.135624361413130
O2_0 O -0.508474051045447 0.156664812247803 0.083397026617251
C6_0 C -0.392447186666822 0.209992243698656 0.241600044838419
C7_0 C -0.582471072604363 0.215613356485968 0.291416194325713
C11_0 C -0.249238523497116 0.235637667531377 0.238022286849451
H7_0 H -0.692882762348350 0.195235106850582 0.290390900765695
C8_0 C -0.626741592201507 0.247268775915391 0.341561848505746
C10_0 C -0.295632706548561 0.267301748418617 0.288085262464487
H11_0 H -0.104451445517520 0.230727273677356 0.195881243612717
H8_0 H -0.773005259412999 0.251831878252791 0.382556967711341
C9_0 C -0.482532297492938 0.273066156391963 0.341083945504614
H10_0 H -0.184204904231588 0.287447754619619 0.286823310802142
H9_0 H -0.514845020380444 0.297630730814535 0.383680614311520
O2_1 O -0.522599426735012 0.087905356574449 0.590991493040168
S1_1 S -0.693365342187359 0.074655417186359 0.663198102847272
N3_1 N -0.658418849820287 0.089435040082696 0.828569196789320
O1_1 O -0.901107051852172 0.080397130462243 0.578602403453456
C6_1 C -0.653193322525469 0.030699498231901 0.673638211381765
C1_1 C -0.783441566887108 0.081261864714883 0.930469082325885
C7_1 C -0.514809459800567 0.017475929444981 0.791985371660664
C11_1 C -0.751560152915801 0.010371260894063 0.558944412321519
N1_1 N -0.739864170627659 0.099360613115403 1.061247114144748
C2_1 C -0.940569810653782 0.057164244849875 0.923704749019275
H7_1 H -0.439935220256783 0.033960638614141 0.879525413316361
C8_1 C -0.475156267934379 -0.016683125533866 0.795730081140800
C10_1 C -0.710627393495239 -0.023755990550670 0.563340268326194
H11_1 H -0.857265294866828 0.021305487336692 0.467154690859762
H1_1 H -0.631705256328623 0.118409588825185 1.063720921502117
C5_1 C -0.835540315131077 0.095370944315518 1.184664639985417
H2_1 H -0.983078104287081 0.042596787955877 0.822416384277237
C3_1 C -1.041966502446075 0.052796194715131 1.048194622684427
H8_1 H -0.366616345030067 -0.027077385659983 0.887603553680100
C9_1 C -0.572737014900433 -0.037245190992899 0.681466912213045
H10_1 H -0.785082933461909 -0.040030068014677 0.474638946542607
C4_1 C -0.993774259253085 0.071423724587227 1.178202419657958
N2_1 N -0.772582529990573 0.114468921232336 1.304970571108810
H3_1 H -1.161469197162864 0.033720463222491 1.044640848852390
H9_1 H -0.540460525666481 -0.063856287342731 0.682250970902558
H4_1 H -1.070719580023133 0.067693742018560 1.275526092696233
H5_1 H -0.826715942114553 0.108256139431028 1.401612915958848
H6_1 H -0.632544456933788 0.126590891889899 1.316086913711512
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            123                                                 #
# Energy:          -17761.2390154 kJ/mol                               #
# Relative energy: 10.7231451 kJ/mol                                   #
# Density:         1.410257252 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_123
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.619179492081892
_cell_length_b 10.516697285641667
_cell_length_c 12.259987517274258
_cell_angle_alpha 73.699318317316028
_cell_angle_beta 98.820709925230403
_cell_angle_gamma 95.774008034443526
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.098107226980858 0.935131920939133 0.644263769561847
H1_0 H 0.117274082765844 1.021113097751882 0.670597587491359
C1_0 C 0.212558175781501 0.872039631502786 0.635230453704678
C5_0 C -0.039297553975883 0.893047007916089 0.621099352867307
C2_0 C 0.185519049063649 0.750282831245686 0.607957744983932
N3_0 N 0.335532094647793 0.944050500444769 0.650426458675783
C4_0 C -0.067157652981244 0.774078973290874 0.588709694910845
N2_0 N -0.137630618795537 0.967837578189920 0.631996425088481
H2_0 H 0.272844916253514 0.698014852993383 0.599386958464997
C3_0 C 0.046118366491711 0.704354153365282 0.584415612935734
S1_0 S 0.485675947272888 0.884080066409527 0.676993285349428
H4_0 H -0.175762716237734 0.739995273902483 0.567791111716938
H5_0 H -0.115309087129476 1.055608185884838 0.654077696304964
H6_0 H -0.242227086980592 0.942782001073700 0.616481495765241
H3_0 H 0.026073472653311 0.611583311647949 0.560242969730308
O1_0 O 0.497948752537226 0.767158493893051 0.637638047646261
O2_0 O 0.585113852540342 0.997417024339043 0.635517733981700
C6_0 C 0.523121304262974 0.836678754365716 0.829498213894669
C7_0 C 0.460592553425122 0.717519414429077 0.891087142492600
C11_0 C 0.609199170765597 0.920137207606391 0.885743739341366
H7_0 H 0.395249885587271 0.652818551290685 0.845775054405365
C8_0 C 0.483999457718800 0.682976252161721 1.010478611567625
C10_0 C 0.632465634232427 0.884144671206193 1.005195626760917
H11_0 H 0.658282063479481 1.011513413219055 0.836361699371482
H8_0 H 0.436498282783442 0.590326177742392 1.059620162553807
C9_0 C 0.569749876719088 0.766139402837757 1.067307886874966
H10_0 H 0.700231475121781 0.947436432115872 1.050435729345175
H9_0 H 0.589210924307319 0.738370569932353 1.160408828905565
O1_1 O 0.108482462389096 1.142353461622057 0.744668525630103
S1_1 S 0.034149374369992 1.263154096879775 0.730540045724168
N3_1 N -0.127197337494414 1.226300494551988 0.690616916552358
O2_1 O 0.096989275034171 1.384080368593354 0.657667669724015
C6_1 C 0.045593823775929 1.284581223308975 0.870843859121889
C1_1 C -0.231216918803434 1.309610825150595 0.677812526921505
C7_1 C 0.121367927692820 1.394603200582151 0.897295046334504
C11_1 C -0.016707363827181 1.185356665274874 0.954073033148120
N1_1 N -0.364657861257432 1.255295082060870 0.650825013638918
C2_1 C -0.221978012612833 1.438658814684332 0.690619531223764
H7_1 H 0.167528872168668 1.470760126887580 0.830279714271631
C8_1 C 0.136311566012507 1.404281817788370 1.009786678735410
C10_1 C -0.001082555652072 1.196025615456468 1.065962644929365
H11_1 H -0.075400125567853 1.100412837195422 0.931259564419938
H1_1 H -0.373347244563869 1.159580162801269 0.642114110324494
C5_1 C -0.486991970313698 1.316224382612741 0.639497030444857
H2_1 H -0.119414741176427 1.486292179397109 0.709822534241802
C3_1 C -0.345219526643832 1.503920694103726 0.677612424731374
H8_1 H 0.194083166540894 1.490199399735649 1.031562643377661
C9_1 C 0.075904299543345 1.305218134203136 1.093819307847766
H10_1 H -0.048235858625800 1.118405156903705 1.131348471438859
C4_1 C -0.477548741717168 1.445449918847260 0.652198324839780
N2_1 N -0.610390579839486 1.249203742593957 0.617481252094724
H3_1 H -0.339716200985721 1.604237040205389 0.687213725487319
H9_1 H 0.087657866989106 1.313172711641688 1.181470135713570
H4_1 H -0.572985413948132 1.496868899720376 0.642376631955724
H5_1 H -0.700245791241398 1.288360612161793 0.623851869618922
H6_1 H -0.617328853805268 1.149424156709877 0.623807278266997
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            124                                                 #
# Energy:          -17761.2297839 kJ/mol                               #
# Relative energy: 10.7323767 kJ/mol                                   #
# Density:         1.437980573 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_124
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 9.730602734702774
_cell_length_b 10.489734930423101
_cell_length_c 22.562734160314939
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.263191778540463 0.131802793793519 0.453520982557471
H1_0 H 0.247494736908291 0.209365861558721 0.480317542067821
C1_0 C 0.148931206315272 0.067245269153154 0.433004529851043
C5_0 C 0.396319013620645 0.097454249833404 0.442539492501721
C2_0 C 0.172816213744840 -0.044689298844132 0.400686926491536
N3_0 N 0.028985060356921 0.124678429538656 0.447446586898715
C4_0 C 0.419802965736875 -0.013232998772320 0.408708905053644
N2_0 N 0.496687253843773 0.171054427851978 0.463619434696280
H2_0 H 0.085365484826210 -0.102024944190933 0.387583598037612
C3_0 C 0.307712636693242 -0.082424859023436 0.389051769347602
S1_0 S -0.116174367489936 0.082746680845358 0.421227995595486
H4_0 H 0.524800453497472 -0.043618469379646 0.400557654749003
H5_0 H 0.597026949168312 0.148521733896223 0.455095130471910
H6_0 H 0.481753001769069 0.247263051673440 0.491440858170045
H3_0 H 0.326033363865003 -0.169658117865613 0.364029984989738
O1_0 O -0.141997842291677 -0.054584446985760 0.419444155780785
O2_0 O -0.216649816286908 0.159546032978101 0.454632699508503
C6_0 C -0.120711715195029 0.137697259831617 0.346358033463143
C7_0 C -0.172450574769555 0.258827325582165 0.333314672699339
C11_0 C -0.068170449108182 0.059076903376295 0.301662646194245
H7_0 H -0.217212259210169 0.317307773426683 0.368238176231898
C8_0 C -0.169809050945460 0.301538590155836 0.274709968209727
C10_0 C -0.064235743929249 0.103625171306874 0.243531740848473
H11_0 H -0.032895741630523 -0.036571052276459 0.312006952115317
H8_0 H -0.211864856427464 0.394984352191327 0.263974395011547
C9_0 C -0.114806641238319 0.224628970696290 0.230080825723654
H10_0 H -0.023539643789993 0.043097455353014 0.208526916754061
H9_0 H -0.112477731732562 0.257905933814108 0.184400140323889
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            125                                                 #
# Energy:          -17761.1175054 kJ/mol                               #
# Relative energy: 10.8446552 kJ/mol                                   #
# Density:         1.428380824 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_125
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 9.138185549351862
_cell_length_b 8.654681202468790
_cell_length_c 14.866862134273440
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 80.376211607990982
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.426400273224326 0.781058301416224 -0.110411788631734
H1_0 H -0.508617599168847 0.798496777247086 -0.054329548506942
C1_0 C -0.327343208723393 0.899207185561789 -0.135791449831432
C5_0 C -0.426977446731344 0.643447016867530 -0.155308487195122
C2_0 C -0.218479037819252 0.874742084981095 -0.212887043099242
N3_0 N -0.352609066615339 1.024984187803732 -0.080459996569443
C4_0 C -0.320441316479734 0.620245320284425 -0.233818297720325
N2_0 N -0.530869447703661 0.539126834937050 -0.121806781094200
H2_0 H -0.137190584345830 0.964036644467256 -0.234624657542508
C3_0 C -0.217557658113059 0.735871060955247 -0.260659918538884
S1_0 S -0.259626022188402 1.180562890077752 -0.100114032820098
H4_0 H -0.319860124917150 0.511214564094520 -0.269733368241217
H5_0 H -0.537323100114645 0.441897233573789 -0.159345099483726
H6_0 H -0.572844708770806 0.535258543875196 -0.053171895546808
H3_0 H -0.132692276353421 0.717731548310657 -0.320578659623276
O1_0 O -0.232084277281450 1.227190969726838 -0.197112019764986
O2_0 O -0.338148767840310 1.295550776830681 -0.037496868682911
C6_0 C -0.083041148002652 1.151199800192833 -0.067100966214226
C7_0 C 0.046952005611536 1.192118807467547 -0.125378112546522
C11_0 C -0.078841629110755 1.089579290194405 0.019477902354177
H7_0 H 0.045272210933916 1.241504404012016 -0.192500639891822
C8_0 C 0.183249969031859 1.169650980026148 -0.096699619319269
C10_0 C 0.057959200034042 1.066534111835335 0.046672127197996
H11_0 H -0.181108230568616 1.059584901022705 0.064785795723716
H8_0 H 0.284271097920755 1.201748682029922 -0.142447021844406
C9_0 C 0.188930381923401 1.105333253269836 -0.011615570437840
H10_0 H 0.063468176191763 1.016018018681206 0.113066277194450
H9_0 H 0.295338968589206 1.081754724866124 0.008740965298551
C10_1 C -0.777446417299783 0.834002109097504 -0.242018733636957
C11_1 C -0.783793188258662 0.677020672720068 -0.261501821256169
C9_1 C -0.662568707052570 0.924990099792385 -0.288442079646830
H10_1 H -0.861431608133108 0.885118581684894 -0.189963692483726
C6_1 C -0.674320688868038 0.611559690994284 -0.327396907454605
H11_1 H -0.872397312371597 0.604972635253613 -0.225800071109021
C8_1 C -0.555047343288499 0.858921496569278 -0.355073723060106
H9_1 H -0.657716134215901 1.047886471668276 -0.273512713429522
S1_1 S -0.673222677472700 0.407127444035042 -0.343735128373951
C7_1 C -0.560263865552690 0.701530334237679 -0.375084234394785
H8_1 H -0.467083484795946 0.929590161932621 -0.392726523486472
N3_1 N -0.841064784366985 0.351912108802475 -0.331472184988122
O1_1 O -0.610730408077680 0.339218637973724 -0.267762455008741
O2_1 O -0.585219886428489 0.376030547999894 -0.434480100048084
H7_1 H -0.477241128331896 0.649865961125397 -0.427398483007712
C1_1 C -0.927820152907921 0.376148448229450 -0.395279467383828
N1_1 N -1.070989031697293 0.322901348853750 -0.367922026875632
C2_1 C -0.896546800097866 0.444815313515385 -0.481939836255435
H1_1 H -1.097334259445876 0.281325060750874 -0.302352999581949
C5_1 C -1.181416699615875 0.326634606290956 -0.419448536442229
H2_1 H -0.785939933780195 0.488257545006207 -0.506854828669354
C3_1 C -1.008874413789431 0.453685089205543 -0.534671455941466
C4_1 C -1.150589619431427 0.395480831318748 -0.505766616120756
N2_1 N -1.312205778089963 0.260544121094279 -0.384143821706483
H3_1 H -0.984656903919115 0.507635523403910 -0.601689095887620
H4_1 H -1.236483360474409 0.400782426120814 -0.548019881927954
H5_1 H -1.331240990882752 0.232401720986648 -0.316666653171352
H6_1 H -1.404121000048547 0.289803203527361 -0.411609080700116
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            126                                                 #
# Energy:          -17761.0953871 kJ/mol                               #
# Relative energy: 10.8667735 kJ/mol                                   #
# Density:         1.409559883 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_126
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.166334295226573
_cell_length_b 10.758698469226742
_cell_length_c 9.444327488291385
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 93.525401834215785
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.828605553099387 0.591214415832989 0.957715435817703
H1_0 H -0.840340129316179 0.684506399614188 0.952969403099546
C1_0 C -0.834241449813563 0.531695140832564 1.085530127505852
C5_0 C -0.814665406003138 0.534732036372315 0.834930073079228
C2_0 C -0.825841277530661 0.402721636730243 1.088205389350935
N3_0 N -0.848371597061627 0.610697475353136 1.190239361024295
C4_0 C -0.804956278672092 0.405708538468173 0.838291776113946
N2_0 N -0.811070243250759 0.605387231537918 0.718518316584629
H2_0 H -0.829766146227086 0.352469552896421 1.186692643356155
C3_0 C -0.811399102639090 0.342203429125407 0.964213750480556
S1_0 S -0.862125159615898 0.565424533893082 1.344923885591057
H4_0 H -0.792432549983105 0.359255332274446 0.742795967552891
H5_0 H -0.822604793500025 0.697333025456718 0.716358757667822
H6_0 H -0.807495597565070 0.562990529904145 0.622871229689419
H3_0 H -0.804691633801540 0.241825975190110 0.966038913226117
O1_0 O -0.817221282843963 0.488658067283203 1.419500780216223
O2_0 O -0.876377355497080 0.679469782400392 1.422046309443719
C6_0 C -0.926770896937860 0.475287523866862 1.331940867411096
C7_0 C -0.968529730632385 0.496977663265802 1.221773142006353
C11_0 C -0.936294100087871 0.389655495267270 1.439253435885814
H7_0 H -0.960546430956861 0.565139288167918 1.140228153282753
C8_0 C -1.020415975513828 0.431095959038835 1.218995578839257
C10_0 C -0.988570416239479 0.325451119131762 1.436066901718063
H11_0 H -0.903349145812509 0.374713670422829 1.524634452532296
H8_0 H -1.053270164344695 0.447435299903549 1.133568382713457
C9_0 C -1.030529674778720 0.345662908136870 1.325943456004381
H10_0 H -0.996862338057278 0.260568010040768 1.520920101526679
H9_0 H -1.071258202900242 0.295332314832362 1.324487604623599
H6_1 H -0.698586112725211 0.599552262988577 1.078254623447534
N2_1 N -0.702561008483495 0.630752832613702 1.179096709478403
C5_1 C -0.691981401461642 0.550598751126037 1.286516081480638
H5_1 H -0.692013484114460 0.723143959510982 1.190537206746925
N1_1 N -0.679667013068009 0.599397561818921 1.418049198238244
C4_1 C -0.693166533321890 0.420825895237802 1.272831994033050
H1_1 H -0.675919082880849 0.694974333799700 1.425635350598341
C1_1 C -0.669623465478951 0.531415040900796 1.540375527969580
C3_1 C -0.682018203985555 0.349126034877518 1.393437652023690
H4_1 H -0.703339815663008 0.380189682704934 1.169077871586722
C2_1 C -0.670533381227059 0.401645109539120 1.527245870519921
N3_1 N -0.660815063165725 0.604912016365330 1.656273940354854
H3_1 H -0.681858405485374 0.248335278061575 1.383457812951264
H2_1 H -0.662501479334450 0.345179969851680 1.621304873575865
S1_1 S -0.639527027808995 0.559089475673640 1.809903885372631
O1_1 O -0.666976330793916 0.643593908574720 1.909160985709279
O2_1 O -0.646731493594551 0.426853206185169 1.839754207482802
C6_1 C -0.564062418727405 0.591743616952312 1.827489932993688
C7_1 C -0.541829309766940 0.668960474592665 1.936369037152117
C11_1 C -0.527851238192418 0.533971089259752 1.734206785638424
H7_1 H -0.570736264138984 0.711540263640585 2.008950324101627
C8_1 C -0.482190324313855 0.688178119752770 1.952191243430845
C10_1 C -0.468495372353917 0.554792746785703 1.750414242548341
H11_1 H -0.545799569379893 0.472306890924358 1.651249790243772
H8_1 H -0.464161784295995 0.745930720113115 2.038674254878942
C9_1 C -0.445726895164501 0.631547666772734 1.859453717204735
H10_1 H -0.439740280456772 0.509930765677495 1.679009892087838
H9_1 H -0.399269908264356 0.645563318755391 1.873197939908449
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            127                                                 #
# Energy:          -17761.0930675 kJ/mol                               #
# Relative energy: 10.8690931 kJ/mol                                   #
# Density:         1.441774216 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_127
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.309278785616630
_cell_length_b 15.701943703495315
_cell_length_c 9.503502824977195
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 112.144639270731872
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.720409846829299 0.120913669871527 0.040209906722290
H1_0 H -0.703201762161459 0.186430729226169 0.038043031840091
C1_0 C -0.741326807201186 0.088754768242894 0.167132339005306
C5_0 C -0.715486923295368 0.073558485264859 -0.078200900275926
C2_0 C -0.765875392251025 0.000659765837469 0.171683153432155
N3_0 N -0.728885216596194 0.150597514092438 0.270318059862143
C4_0 C -0.737667185022147 -0.014749867439422 -0.073707817951080
N2_0 N -0.690132200655553 0.115168350135961 -0.192110763065115
H2_0 H -0.782482354425438 -0.027065527956465 0.269723344678162
C3_0 C -0.763718239917820 -0.049068017730284 0.050796035710567
S1_0 S -0.758829810982983 0.139744617246871 0.423234044738258
H4_0 H -0.733747409266693 -0.054186845235836 -0.166151552674887
H5_0 H -0.684963226392305 0.083105573448068 -0.283563391969132
H6_0 H -0.673151408456326 0.179225524532365 -0.189797911511118
H3_0 H -0.781607745691530 -0.117640325108756 0.054609425686852
O1_0 O -0.725614258951505 0.055273976652005 0.495425931231184
O2_0 O -0.658239374113540 0.208616355236645 0.524428092057006
C6_0 C -0.982403985490914 0.163858681470537 0.379930832679219
C7_0 C -1.073955811712376 0.118688955389265 0.452388586675795
C11_0 C -1.062580677515202 0.228173923040427 0.275000411835132
H7_0 H -1.010808634325818 0.067842701911652 0.531513111134611
C8_0 C -1.248188044965185 0.138375384699027 0.419317635618263
C10_0 C -1.236100969452763 0.247780808622042 0.244281745997122
H11_0 H -0.990976220547808 0.261285124185976 0.216318546075107
H8_0 H -1.321993417774354 0.101283482989370 0.471065522333648
C9_0 C -1.328428599840340 0.203306363278773 0.316732076529440
H10_0 H -1.301609769954949 0.296639325588505 0.161377055736147
H9_0 H -1.464507146091413 0.217684107315690 0.291396795103191
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            128                                                 #
# Energy:          -17761.0798410 kJ/mol                               #
# Relative energy: 10.8823196 kJ/mol                                   #
# Density:         1.414435944 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_128
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.789868022390843
_cell_length_b 9.221371455114483
_cell_length_c 24.546649076465847
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 73.466582991196802
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -1.014248851396707 0.778435467788854 0.318495152256165
H1_0 H -0.928787666573912 0.782303170093106 0.329929390693946
C1_0 C -1.076495403860411 0.646675908253957 0.325180859926636
C5_0 C -1.065987461725239 0.906374679192721 0.307727716458026
C2_0 C -1.202759909309599 0.643975211990090 0.320355291063824
N3_0 N -1.002991450212922 0.537281746823034 0.336602196920907
C4_0 C -1.191290894480298 0.903618441751689 0.301120855133086
N2_0 N -0.995954679178549 1.027376339590408 0.305671074778563
H2_0 H -1.254217082460230 0.541727957543534 0.324824480533696
C3_0 C -1.257858757797960 0.772968750666909 0.308538719448888
S1_0 S -1.066628895453170 0.388083829494365 0.362654217503848
H4_0 H -1.233483591421710 1.003896873214234 0.291603774938652
H5_0 H -1.041418721834634 1.124949423575611 0.307231528657964
H6_0 H -0.909561133774161 1.026914306290630 0.315466055474380
H3_0 H -1.356913890057391 0.771667911083874 0.305796455289841
O1_0 O -1.139567626165343 0.310660403043730 0.329170214523665
O2_0 O -0.961044205716065 0.302263172730237 0.373783409588748
C6_0 C -1.175329589591066 0.428201296406522 0.430570936082466
C7_0 C -1.132846042473663 0.521389240568087 0.466502755872661
C11_0 C -1.296735360893382 0.362671417314060 0.447925915528485
H7_0 H -1.037899751541766 0.571837874920942 0.451794918712433
C8_0 C -1.213263891065234 0.548363724079327 0.520950955951426
C10_0 C -1.376199446580418 0.390436640382260 0.502578930598161
H11_0 H -1.327359385638580 0.290879177370066 0.419044480643049
H8_0 H -1.180561736335923 0.620506231258145 0.549187181781342
C9_0 C -1.334797169535011 0.482594868354447 0.538941981853194
H10_0 H -1.471547463861402 0.341059547088690 0.516800572822318
H9_0 H -1.398046759945410 0.503578431206342 0.581420093092563
O2_1 O -0.820896506547213 0.796220318880988 0.368346888700407
S1_1 S -0.710241764441776 0.891251669942123 0.366288787551843
N3_1 N -0.733172500688887 1.034980267357764 0.334406310362810
O1_1 O -0.583236925630445 0.821735960063301 0.343510689850130
C6_1 C -0.726833003851826 0.944519891118986 0.437677884237428
C1_1 C -0.645998557250476 1.145759285902021 0.323701972687582
C7_1 C -0.842327842072895 0.914742119149368 0.479330554823450
C11_1 C -0.627606280649184 1.022482632833215 0.450577929750595
N1_1 N -0.702287873364787 1.279447124869144 0.323329151122628
C2_1 C -0.511381546966601 1.142065424779172 0.313018362008372
H7_1 H -0.917105395173842 0.852064659097777 0.468375244915058
C8_1 C -0.859510599508817 0.965122620612941 0.534534141865547
C10_1 C -0.647118552079218 1.074562441773210 0.505620697964022
H11_1 H -0.536647466230730 1.041733713682390 0.418235548814727
H1_1 H -0.802868466649066 1.282663558311120 0.336310426574391
C5_1 C -0.637088839121740 1.407885573108114 0.313917509617377
H2_1 H -0.464156611863634 1.037909773830675 0.311781914587024
C3_1 C -0.442009307216828 1.272048090491466 0.303862572458637
H8_1 H -0.948228672063376 0.939250668637131 0.567402455860894
C9_1 C -0.762597911567387 1.046520095926418 0.547458392736978
H10_1 H -0.570676294210916 1.135361888872761 0.516156699733953
C4_1 C -0.502214735575025 1.404925399494127 0.304087796643151
N2_1 N -0.705649562445293 1.529692650107715 0.314675474009259
H3_1 H -0.337440233222798 1.269456184877160 0.296325588194041
H9_1 H -0.775477030899227 1.086666888633326 0.590362503514765
H4_1 H -0.448605699157684 1.506002154614479 0.295825537199668
H5_1 H -0.804974596036936 1.529634421878289 0.326289634871382
H6_1 H -0.662284276925529 1.626120083128363 0.317685672977850
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            129                                                 #
# Energy:          -17761.0279075 kJ/mol                               #
# Relative energy: 10.9342531 kJ/mol                                   #
# Density:         1.395178704 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_129
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.717253167863536
_cell_length_b 9.515715351948295
_cell_length_c 23.772529096982144
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 78.260139959200671
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.995185784040722 0.716443650770842 0.820941269640141
H1_0 H -0.903593882370799 0.715565253997252 0.828692379189181
C1_0 C -1.059645201563970 0.842863732049963 0.826503115007845
C5_0 C -1.045617981455690 0.590754601683698 0.809078134281116
C2_0 C -1.186246635641485 0.841390468648428 0.819627108229517
N3_0 N -0.988484920151288 0.952341790138375 0.839079835429779
C4_0 C -1.172074830916686 0.589739661133306 0.801143819175134
N2_0 N -0.974287284525166 0.474441258255229 0.807727623866509
H2_0 H -1.239477096727633 0.938948472253394 0.823109125007208
C3_0 C -1.240292552036785 0.714559978010463 0.807305534091367
S1_0 S -1.048983560739580 1.101729150019851 0.859165252189787
H4_0 H -1.213752304418535 0.491119387095575 0.791249687544931
H5_0 H -1.016195605285300 0.379319543997769 0.805270613919642
H6_0 H -0.883288078914405 0.474164309719029 0.815207275729859
H3_0 H -1.339679306312865 0.712435525301768 0.803318638548297
O1_0 O -0.944067767173119 1.183465139952923 0.874851529228892
O2_0 O -1.113622383946559 1.173983210800121 0.818386984105434
C6_0 C -1.164152282918511 1.073991567021625 0.923947648955340
C7_0 C -1.281024842076655 1.143779092787939 0.932764808378218
C11_0 C -1.132640028634338 0.986187681146721 0.966096226845374
H7_0 H -1.303578273852195 1.211378324974622 0.899342585423072
C8_0 C -1.366766962643659 1.126267589365989 0.984920693553311
C10_0 C -1.218849009786641 0.969632502316752 1.018122718192042
H11_0 H -1.041314839687726 0.931943863777035 0.958211824828100
H8_0 H -1.458134929615721 1.180383763623728 0.992329319650334
C9_0 C -1.335721066588385 1.040068726117009 1.027549416729284
H10_0 H -1.193824493070195 0.902275729502023 1.051185912717527
H9_0 H -1.403029981888732 1.027643945887345 1.068253391374491
O2_1 O -0.754090544959983 0.692752819432917 0.845022975896214
S1_1 S -0.666859676846816 0.585299120697201 0.859697855420453
N3_1 N -0.700251746948906 0.445208059980428 0.829558441631104
O1_1 O -0.532476201470577 0.626153213713173 0.849006200196320
C6_1 C -0.715787150091919 0.553064289577914 0.934612513594734
C1_1 C -0.621764180942639 0.331447511095378 0.822486803279864
C7_1 C -0.638305396261861 0.469273152999469 0.961720806115291
C11_1 C -0.831464974752279 0.606580886447617 0.964663069710488
N1_1 N -0.686482235342725 0.206414325874472 0.823800536370173
C2_1 C -0.488415015802530 0.324978899890454 0.812227417342811
H7_1 H -0.547491657310613 0.430387479336809 0.937671971707935
C8_1 C -0.678615967264405 0.438200484283979 1.019823177827135
C10_1 C -0.870271079249412 0.575867003955315 1.022940875303015
H11_1 H -0.889172603291435 0.672601503228302 0.942655649687447
H1_1 H -0.784917307844207 0.210179403893459 0.836090209863809
C5_1 C -0.630448671961827 0.077389862655544 0.814512456635702
H2_1 H -0.434991243848691 0.422039130724082 0.810404048792831
C3_1 C -0.428403122167543 0.194111639167052 0.803632144299657
H8_1 H -0.619424373518957 0.373859055943471 1.041865178833643
C9_1 C -0.794233772890605 0.491475327508132 1.050222328124702
H10_1 H -0.959141691464772 0.619005071992921 1.047218322513197
C4_1 C -0.496770903076550 0.070141721420479 0.804615022899261
N2_1 N -0.707300390737345 -0.033429002821239 0.814847177828162
H3_1 H -0.324600276142229 0.189448378150170 0.795273061414707
H9_1 H -0.823569996214132 0.468376692952410 1.095738143242091
H4_1 H -0.450642596860597 -0.031471451066686 0.796412985353728
H5_1 H -0.805195646830127 -0.025565347691804 0.825896856946313
H6_1 H -0.673695832874542 -0.132708474374391 0.817148251531352
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            130                                                 #
# Energy:          -17761.0067382 kJ/mol                               #
# Relative energy: 10.9554224 kJ/mol                                   #
# Density:         1.382978598 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_130
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.523759785274269
_cell_length_b 10.757106958470805
_cell_length_c 9.478592695562412
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 86.718805448796829
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.577338452088093 0.595478236492722 0.715524013092906
H1_0 H -0.589754246038399 0.687894515509545 0.717768309665344
C1_0 C -0.577857365310597 0.534516583247146 0.587597730844863
C5_0 C -0.566072501249503 0.540087721253270 0.840448529661697
C2_0 C -0.565934214222425 0.407062457022639 0.586664290788532
N3_0 N -0.591111763986375 0.610154729069382 0.478983405122541
C4_0 C -0.556256516052706 0.411279476966401 0.840650146890270
N2_0 N -0.564447397361458 0.611827059757574 0.956308140275941
H2_0 H -0.564174482575428 0.357308879774938 0.487051892793986
C3_0 C -0.555820701466189 0.347451830901839 0.713684639175220
S1_0 S -0.608288018012772 0.554484415584309 0.331654091436421
H4_0 H -0.547439302753439 0.366181805151645 0.939531935274128
H5_0 H -0.575443474915115 0.704382418775862 0.956950343136381
H6_0 H -0.562956827207865 0.569363401773250 1.051973766337597
H3_0 H -0.547095706493239 0.247864237014806 0.713074511779482
O1_0 O -0.623613281825981 0.663394198019659 0.246809688487327
O2_0 O -0.566344360441025 0.472075367287283 0.258281353566403
C6_0 C -0.671540094734554 0.464050711878016 0.364824307593779
C7_0 C -0.714207092507028 0.506332504609063 0.461924144676905
C11_0 C -0.678049975422560 0.353423632171011 0.290230453233637
H7_0 H -0.708418554340959 0.592086250181426 0.520241994403129
C8_0 C -0.764107865254557 0.437164888972647 0.482823354262384
C10_0 C -0.728055134246670 0.284582117766981 0.312640946141183
H11_0 H -0.644300914779516 0.321803552041484 0.215694192455310
H8_0 H -0.797659926664264 0.469747113550196 0.557678279852072
C9_0 C -0.771156289117326 0.326553227278862 0.408334348365339
H10_0 H -0.733209253100861 0.198172280270905 0.254887567955000
H9_0 H -0.810345562279663 0.273296908180339 0.425022221535701
H9_1 H -0.679609727352381 0.651630658226424 0.998332613864199
C9_1 C -0.722204598892303 0.633226533065444 0.964078976812588
C8_1 C -0.739949631145860 0.686103760989286 0.839431825206983
C10_1 C -0.759093256223496 0.556796907397294 1.045909431057992
C7_1 C -0.794709264719995 0.663535270443308 0.796148897267886
H8_1 H -0.710975661490300 0.745535232107182 0.776434381501693
C11_1 C -0.813715937781807 0.532785201404950 1.003285119610937
H10_1 H -0.745242183115727 0.515304052151479 1.142867194896878
C6_1 C -0.831049515088881 0.586664424838776 0.878417010910518
H7_1 H -0.809208445482647 0.704611077656085 0.699596439045986
H11_1 H -0.842561474429886 0.472344169624864 1.065550059119658
S1_1 S -0.901951049648598 0.556282440578773 0.831390510559346
N3_1 N -0.904466699525826 0.601693223412627 0.673661521003127
O1_1 O -0.938550429027644 0.642893622680953 0.918433894172709
O2_1 O -0.913229033963391 0.425167454968622 0.861940884699232
C1_1 C -0.916442379725757 0.529923719394957 0.561333596278826
N1_1 N -0.923480995729880 0.599046018028982 0.441399836429618
C2_1 C -0.923115161388203 0.401076402672838 0.550780357201150
H1_1 H -0.922179687881368 0.694666362718281 0.450033423365890
C5_1 C -0.938714080131603 0.551937470837681 0.315148384489422
H2_1 H -0.918203067040982 0.343657422773874 0.643068947507930
C3_1 C -0.938080636978498 0.350460476353203 0.422455424747863
C4_1 C -0.945790744118884 0.422809882677616 0.304043279373078
N2_1 N -0.947129525181989 0.632706801623254 0.211092078053754
H3_1 H -0.943862709106942 0.250433576424977 0.415248070730759
H4_1 H -0.958927815662452 0.383549098373957 0.205434914152588
H5_1 H -0.935727213643681 0.724319391835977 0.217057729838311
H6_1 H -0.953551520376932 0.601779976339059 0.111795788517191
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            131                                                 #
# Energy:          -17760.9382511 kJ/mol                               #
# Relative energy: 11.0239095 kJ/mol                                   #
# Density:         1.392927933 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_131
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.757658859511265
_cell_length_b 11.019589809835765
_cell_length_c 12.276688148656177
_cell_angle_alpha 78.424414643681089
_cell_angle_beta 66.911566446669511
_cell_angle_gamma 87.467744598413304
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.268893816307365 0.744130481141734 0.347764775142507
H1_0 H 0.287471237119015 0.653199809192552 0.338894400746912
C1_0 C 0.379012725688631 0.811181686323724 0.356610325467586
C5_0 C 0.132242234589180 0.786939396197327 0.356098648909987
C2_0 C 0.347932159527407 0.932903367519930 0.373778394641729
N3_0 N 0.501154201864910 0.744404377876834 0.350677010450757
C4_0 C 0.100502481323214 0.908405290705374 0.374937008900311
N2_0 N 0.038692167805248 0.711770621295015 0.342312126685830
H2_0 H 0.428337708007260 0.986580880823671 0.387223533163798
C3_0 C 0.208920798185216 0.978764406503431 0.383263319506362
S1_0 S 0.656521452779256 0.803730039149981 0.332610735906585
H4_0 H -0.009392819988935 0.942349101691799 0.385833001217341
H5_0 H 0.054489765810151 0.618536740951303 0.345806900157920
H6_0 H -0.069905498907553 0.734887190502831 0.363920670185802
H3_0 H 0.185113361252089 1.072524939389401 0.399561615210465
O1_0 O 0.649090811188327 0.909272896620362 0.390042707553552
O2_0 O 0.738877727916954 0.697591622587235 0.366985410764857
C6_0 C 0.752180922757769 0.857053202888212 0.173680629561064
C7_0 C 0.855453305939639 0.781951012997161 0.105024151473367
C11_0 C 0.718812014663472 0.972196378100384 0.119032163801770
H7_0 H 0.880228365472613 0.693006804818111 0.149280274672436
C8_0 C 0.926072103041513 0.822563157351339 -0.019607119884103
C10_0 C 0.789346081241656 1.011306320624366 -0.005864361552831
H11_0 H 0.639878021450290 1.030621967917564 0.173847489615220
H8_0 H 1.006629240274252 0.764622817619812 -0.073914384542193
C9_0 C 0.892696971827174 0.936690296679441 -0.074998023157893
H10_0 H 0.765335800143554 1.101147889328442 -0.049479574043053
H9_0 H 0.947564375766699 0.968393463027427 -0.172300742978214
O1_1 O 0.263504342493321 0.488400223028324 0.340582705220546
S1_1 S 0.180838991644649 0.389782031372216 0.322872105283560
N3_1 N 0.020450077677746 0.443329786384861 0.343274597675469
O2_1 O 0.183821558514411 0.266923344265625 0.393613012520577
C6_1 C 0.270891916134004 0.380176615532671 0.167389532885879
C1_1 C -0.091453357105651 0.375750155997290 0.341406685810095
C7_1 C 0.263331080024910 0.479328332947694 0.079085544107189
C11_1 C 0.351612181589617 0.275957538267216 0.135993425661154
N1_1 N -0.218974143729646 0.441372973002919 0.354355192967619
C2_1 C -0.095454832502924 0.252521577218651 0.329135289779149
H7_1 H 0.199885388716719 0.559871085686883 0.105651670134606
C8_1 C 0.338083202173806 0.473498967706796 -0.042259946183442
C10_1 C 0.426289692814579 0.271350822571038 0.014074705723280
H11_1 H 0.354188663858000 0.199430533284752 0.206501162923473
H1_1 H -0.218232375153064 0.532152187166906 0.363681826538655
C5_1 C -0.347502763970647 0.394779888148344 0.355801234745286
H2_1 H 0.001061039721334 0.197041969405228 0.321918759712095
C3_1 C -0.225974828136795 0.202015997616590 0.331834082572581
H8_1 H 0.333499627674487 0.550230394074307 -0.111970269824703
C9_1 C 0.419496641362432 0.369715273991410 -0.074690276505964
H10_1 H 0.487746528902961 0.189653220478143 -0.011480557375367
C4_1 C -0.351566941524760 0.270888255219735 0.343874696018607
N2_1 N -0.461677158210520 0.470036110574961 0.368743793625824
H3_1 H -0.231002276637327 0.104859305424174 0.326474083865886
H9_1 H 0.475787142570854 0.365277755796405 -0.169631936158744
H4_1 H -0.454610805665597 0.230862796694779 0.349740219807629
H5_1 H -0.558942466551766 0.440570808842342 0.368253546119065
H6_1 H -0.455579021043494 0.561771843292462 0.372030299222857
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            132                                                 #
# Energy:          -17760.9353926 kJ/mol                               #
# Relative energy: 11.0267680 kJ/mol                                   #
# Density:         1.469231636 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_132
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.561020907622252
_cell_length_b 17.305193893499137
_cell_length_c 7.612793641226054
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.190090098385895
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.391891316787954 0.953204068935402 -0.310996995403974
H1_0 H -0.467183468924420 0.929980151091046 -0.221438527410998
C1_0 C -0.330200230406058 1.025262272707475 -0.273389532725853
C5_0 C -0.369393092484707 0.912607221224769 -0.461462528866486
C2_0 C -0.236097742854585 1.058541843200520 -0.399941375215185
N3_0 N -0.369693850295620 1.051460339922337 -0.113792563988878
C4_0 C -0.275059598019407 0.945696995575784 -0.588185762541513
N2_0 N -0.436975748631010 0.842534518702450 -0.478284474212265
H2_0 H -0.185068995459257 1.115174605884080 -0.376851557029855
C3_0 C -0.210593098578773 1.018020882765758 -0.554597928532817
S1_0 S -0.352724427994588 1.138145654168335 -0.052454499219986
H4_0 H -0.254800332668190 0.914232693484099 -0.708437561791391
H5_0 H -0.506808346456900 0.822455485088935 -0.383185285215295
H6_0 H -0.460218017816324 0.821828431397144 -0.602274236491812
H3_0 H -0.137608796253601 1.044218305486615 -0.652369297298422
O1_0 O -0.433970257774856 1.194121387637140 -0.169703928364820
O2_0 O -0.401269362752429 1.140062832559156 0.131204309206256
C6_0 C -0.150970827085378 1.164056820377305 -0.046834506977252
C7_0 C -0.105152840000166 1.237721341306882 -0.098942574801230
C11_0 C -0.040802192721213 1.108375574239946 0.006344995531021
H7_0 H -0.192855384592357 1.279321535411008 -0.145022700882652
C8_0 C 0.053825023515982 1.255758264095733 -0.095171011491866
C10_0 C 0.117619063103650 1.126625582442943 0.005986460234739
H11_0 H -0.079841172781562 1.051048727923254 0.043920808253415
H8_0 H 0.091306277684527 1.312988204419225 -0.135090345750124
C9_0 C 0.165031707331272 1.200384456479724 -0.044221203594948
H10_0 H 0.204474295522365 1.082986637470291 0.042619660712125
H9_0 H 0.288778564745052 1.214530117505347 -0.045593106820309
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            133                                                 #
# Energy:          -17760.9141646 kJ/mol                               #
# Relative energy: 11.0479959 kJ/mol                                   #
# Density:         1.414161732 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_133
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.601012993073756
_cell_length_b 23.381318962902146
_cell_length_c 10.475917292625235
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.253552495813111
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.165101022340337 0.812960156354738 0.162561871342980
H1_0 H -0.179364311899446 0.825823309856823 0.067957267375262
C1_0 C -0.280786588367284 0.812583729331522 0.230855347049027
C5_0 C -0.031342905642437 0.802480963451552 0.212584858589905
C2_0 C -0.257541895566260 0.803939753335052 0.363565848014298
N3_0 N -0.401648437113440 0.819658646210924 0.154507621640625
C4_0 C -0.007688055462897 0.793070193215789 0.345186382972043
N2_0 N 0.067984527561625 0.801866454353934 0.130953135362045
H2_0 H -0.345954148282997 0.802845409691705 0.420701587613606
C3_0 C -0.121212031154204 0.794793379162502 0.417931603050575
S1_0 S -0.546270081188992 0.836296875819955 0.206929142556578
H4_0 H 0.097657540644624 0.784227782879764 0.387338060720871
H5_0 H 0.170939162506321 0.800182388112955 0.163842292038812
H6_0 H 0.051045657369887 0.816928573071402 0.038670724294262
H3_0 H -0.104243939215362 0.788840983341181 0.521257935296915
O1_0 O -0.653869639146507 0.818550875266072 0.105117704232464
O2_0 O -0.569356819472244 0.815886668345239 0.335221947106708
C6_0 C -0.550906542036261 0.912423599927193 0.211077147831954
C7_0 C -0.476566679897130 0.941017876728263 0.313101379058546
C11_0 C -0.625938355375597 0.942559964911389 0.112264201923078
H7_0 H -0.420276183597328 0.916824922609183 0.390241746182889
C8_0 C -0.477050687657945 1.000611480002557 0.314774097319885
C10_0 C -0.626407868864217 1.002137095359061 0.115535994040703
H11_0 H -0.684465865789010 0.919503036092948 0.034737980135727
H8_0 H -0.420240796288492 1.023539430075539 0.393716485610962
C9_0 C -0.552016858869856 1.031018790534531 0.216361792295848
H10_0 H -0.685516873358362 1.026350963066686 0.040118488398334
H9_0 H -0.554009934647748 1.077462264719588 0.218579197892125
O1_1 O -0.154065608742763 0.872224738977502 -0.065472552188577
S1_1 S -0.082227724195566 0.867736487058741 -0.183654602956329
N3_1 N 0.072457751034074 0.846872236779176 -0.137729187622554
O2_1 O -0.157732956623613 0.833545735751881 -0.285358449511862
C6_1 C -0.068723034584109 0.938886613292531 -0.242730495074213
C1_1 C 0.174550006805302 0.842891501240855 -0.219011751443852
C7_1 C -0.138778410535145 0.954352210488564 -0.360114601863466
C11_1 C 0.009481756883814 0.978706002369799 -0.166797237100819
N1_1 N 0.304272463421079 0.829925205070215 -0.157853932378628
C2_1 C 0.166709085366640 0.850773707370365 -0.351952969410815
H7_1 H -0.197743410368631 0.922242945443340 -0.417575888990626
C8_1 C -0.131275624806651 1.010924848881800 -0.401369333454180
C10_1 C 0.016017608102258 1.035084846302603 -0.208645871031245
H11_1 H 0.063588588045039 0.965533844728114 -0.075681802143229
H1_1 H 0.311540103219126 0.824954631137300 -0.059254280952853
C5_1 C 0.424972963104532 0.825486008835074 -0.216830279830949
H2_1 H 0.066591375836761 0.860038650966480 -0.404283536333618
C3_1 C 0.287865570467822 0.845044645349905 -0.415044584368216
H8_1 H -0.184153683230933 1.023505616335006 -0.493471918647253
C9_1 C -0.054659540620070 1.051129162831340 -0.325824146874214
H10_1 H 0.075523001557238 1.066440724450017 -0.149227093001575
C4_1 C 0.416586029769178 0.832388428748071 -0.350486084103823
N2_1 N 0.545254931619040 0.816236439281248 -0.143951808864929
H3_1 H 0.282993282956116 0.850132640674508 -0.518685470022603
H9_1 H -0.048712194008472 1.095236341149795 -0.358321822762084
H4_1 H 0.510058832866167 0.827518356269322 -0.400414961861833
H5_1 H 0.552525069666324 0.814606928910008 -0.045789392635114
H6_1 H 0.636126736397518 0.815171982992147 -0.186493829014130
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            134                                                 #
# Energy:          -17760.8674561 kJ/mol                               #
# Relative energy: 11.0947044 kJ/mol                                   #
# Density:         1.405152503 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_134
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 24.087474784163678
_cell_length_b 10.610592794052442
_cell_length_c 9.310215847994060
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 82.077442951787717
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.073396238247067 0.089904664482017 0.332502852149671
H1_0 H -0.085345410380398 0.184104179015754 0.333051265595596
C1_0 C -0.076644394492986 0.031717631169329 0.465390000742357
C5_0 C -0.062280204197345 0.030205943620730 0.202176746669983
C2_0 C -0.067814799413019 -0.098524141435840 0.466483470172532
N3_0 N -0.089489660101030 0.113502631857245 0.577921338269430
C4_0 C -0.054670513997197 -0.101093390727436 0.202551942900458
N2_0 N -0.058830283938912 0.100646322074457 0.081293064745406
H2_0 H -0.068904859832481 -0.146827973585798 0.569410579502161
C3_0 C -0.057374924972227 -0.162806061307390 0.334464178178360
S1_0 S -0.107912382590945 0.065086178795808 0.738519493862875
H4_0 H -0.045263701865724 -0.149805953618986 0.099575063469185
H5_0 H -0.058580545907135 0.055788526838910 -0.015949696919660
H6_0 H -0.070051524285023 0.194065257523407 0.084866299078496
H3_0 H -0.051039295038954 -0.264560637707790 0.334813013141385
O1_0 O -0.067861145686553 -0.019124169266160 0.797270319089515
O2_0 O -0.121984705105170 0.179337644971053 0.826199507721275
C6_0 C -0.171521706455400 -0.021263898033270 0.743146118960409
C7_0 C -0.211208872989182 0.016019891003246 0.655578630463488
C11_0 C -0.182174665898192 -0.119822064100857 0.842431469873611
H7_0 H -0.202232773711783 0.094304013486729 0.580531405494622
C8_0 C -0.262287155787688 -0.047504519523091 0.667417803496423
C10_0 C -0.233459544067490 -0.182148067458798 0.853568876174136
H11_0 H -0.150746312123850 -0.146572808298756 0.910080889218425
H8_0 H -0.293767643560961 -0.018534927609646 0.600507185929822
C9_0 C -0.273364258471999 -0.146628366546985 0.765941927589162
H10_0 H -0.242257304372172 -0.258151406943360 0.931998306319021
H9_0 H -0.313030113406924 -0.196707762701084 0.774326133298921
H8_1 H -0.206795353014410 0.027251894907917 0.315454965466694
C8_1 C -0.234704900839698 0.048030568944391 0.235864720202170
C7_1 C -0.287310081989601 -0.009145116098312 0.248431283950203
C9_1 C -0.217585278484468 0.129517173724673 0.120651523217298
C6_1 C -0.322567881815737 0.015477437295787 0.144556348433723
H7_1 H -0.300977062429919 -0.073792280088371 0.336813489940544
C10_1 C -0.253226972474098 0.153871926396892 0.017640800599648
H9_1 H -0.176285730745475 0.172843970897335 0.109364283414260
S1_1 S -0.390378031973993 -0.057112773736081 0.168432334471271
C11_1 C -0.305847295072428 0.097267556990589 0.028974718598798
H10_1 H -0.239488568924161 0.215344115983677 -0.073998801221307
N3_1 N -0.405042379228045 -0.104180370171714 0.016580038990959
O1_1 O -0.429642530938570 0.034783471906314 0.245081537586040
O2_1 O -0.383602713203139 -0.172124870293751 0.253177978120168
H11_1 H -0.333030566569766 0.115776398235221 -0.052626727961660
C1_1 C -0.422605774220759 -0.027026296164813 -0.084784466216726
N1_1 N -0.425399676851989 -0.087942502723492 -0.214111640943839
C2_1 C -0.436520607694361 0.101153807589019 -0.078052918520117
H1_1 H -0.413652797925317 -0.182055337116263 -0.220020732789666
C5_1 C -0.437792287503587 -0.031430765749874 -0.337184946144981
H2_1 H -0.436516007685397 0.151005679230173 0.023518071993363
C3_1 C -0.448777862771805 0.161846946642469 -0.202885867372238
C4_1 C -0.449004231693657 0.098300844663741 -0.332951615481701
N2_1 N -0.438955680023008 -0.103994685719731 -0.455366037286291
H3_1 H -0.457516797477346 0.262581166262127 -0.198662358209284
H4_1 H -0.458868761411614 0.144373173521111 -0.430396330394385
H5_1 H -0.439937504776287 -0.060124346672613 -0.552266035842065
H6_1 H -0.424387682957842 -0.194810913573550 -0.459979884719648
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            135                                                 #
# Energy:          -17760.8605090 kJ/mol                               #
# Relative energy: 11.1016515 kJ/mol                                   #
# Density:         1.375895515 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_135
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.706114484800606
_cell_length_b 11.128904943494291
_cell_length_c 11.378402972782332
_cell_angle_alpha 99.591146167606425
_cell_angle_beta 84.702793056868401
_cell_angle_gamma 86.750054095239435
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.257537355496180 0.683603306295641 0.127732238085590
H1_0 H 0.265442533105603 0.774008425027518 0.120493733444515
C1_0 C 0.376272404549022 0.616591129759729 0.143492325178583
C5_0 C 0.129599790213493 0.638982893746300 0.121213579426477
C2_0 C 0.362539974137637 0.495360566884725 0.158241273670545
N3_0 N 0.491163392509921 0.680987383362691 0.141175671144510
C4_0 C 0.115667429115049 0.517423814230190 0.136748216791817
N2_0 N 0.025502740428127 0.713568468497451 0.098645153876892
H2_0 H 0.454724551834832 0.439172201656025 0.166729910540386
C3_0 C 0.232553836284077 0.447921802098902 0.154685089934430
S1_0 S 0.634684067427573 0.633182155316446 0.179694672022071
H4_0 H 0.014852492721064 0.480181902575706 0.131204713257970
H5_0 H -0.073572881646718 0.687332127337329 0.105760317491361
H6_0 H 0.033128960157622 0.805944239560282 0.103771253744985
H3_0 H 0.222547212837767 0.352569642501073 0.163240316661462
O1_0 O 0.684732354507373 0.506830124793324 0.130347712622972
O2_0 O 0.731997371690709 0.725263042627753 0.153684306104350
C6_0 C 0.613683963166396 0.645168771133352 0.338856834279862
C7_0 C 0.544368334483333 0.750196707326017 0.408845046336876
C11_0 C 0.671447052148114 0.551975476797302 0.391285655021499
H7_0 H 0.500230375358381 0.821845665447360 0.365990391036367
C8_0 C 0.533905466176933 0.761855165240472 0.533185653443889
C10_0 C 0.660698704443874 0.564801679614822 0.515885807896209
H11_0 H 0.723383749453305 0.470620468105781 0.334627683441962
H8_0 H 0.480775514581199 0.843223860160909 0.589193728584255
C9_0 C 0.592541390049234 0.669555986576458 0.586349999535467
H10_0 H 0.704212361446117 0.492507966773775 0.558243356495912
H9_0 H 0.584335197492126 0.679460649132931 0.683415381004823
O2_1 O 0.234202375730064 0.944673092440502 0.137340361961455
S1_1 S 0.127118947700741 1.046792185299262 0.176410884110935
N3_1 N -0.015316493357079 0.987262063152041 0.153424891249862
O1_1 O 0.150884388142211 1.156967667896020 0.125212461539293
C6_1 C 0.127761792003372 1.087104089643417 0.334594493040798
C1_1 C -0.136920821634727 1.053467725918846 0.153081119045806
C7_1 C 0.070503721743346 1.202100723622820 0.392838380153602
C11_1 C 0.181465166080762 1.001996028063632 0.399167697426231
N1_1 N -0.248942452834985 0.982606657436883 0.146724470230286
C2_1 C -0.164168473808611 1.179104649312642 0.156775703458122
H7_1 H 0.031797478995174 1.268278027032907 0.341167800636628
C8_1 C 0.066102046244965 1.231240680431477 0.517228534645723
C10_1 C 0.177822824203858 1.032794554952281 0.523221456916036
H11_1 H 0.225492430570948 0.912984938551113 0.352154881811388
H1_1 H -0.231617686084353 0.890162175148225 0.143289199491739
C5_1 C -0.382144105362537 1.024898175850963 0.139413136947115
H2_1 H -0.078509795277386 1.237402800705617 0.157339668241236
C3_1 C -0.299630134328536 1.225134015630907 0.150755532209822
H8_1 H 0.022225331712355 1.320751280273059 0.563509850770441
C9_1 C 0.119680281892897 1.146962135252150 0.582329743685590
H10_1 H 0.219144169638794 0.966870774341477 0.574133621187667
C4_1 C -0.409163462692627 1.150692273603571 0.141733725488380
N2_1 N -0.478840701140659 0.944025797115175 0.130785914572079
H3_1 H -0.318233451958064 1.322511459764652 0.150336747701481
H9_1 H 0.116428806740408 1.170617447647007 0.679201512771906
H4_1 H -0.513914206373190 1.185082816380791 0.132489937460487
H5_1 H -0.458662537805211 0.852211013425061 0.127801932105258
H6_1 H -0.580706367905964 0.971399302603259 0.129025709927015
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            136                                                 #
# Energy:          -17760.8087278 kJ/mol                               #
# Relative energy: 11.1534327 kJ/mol                                   #
# Density:         1.436402427 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_136
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.673337793151278
_cell_length_b 13.121916625541362
_cell_length_c 18.668080579487082
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 103.351851370163303
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.355451319061934 0.785238123746050 -0.878289876124206
H1_0 H -0.370042091195030 0.821579209524392 -0.928751478110023
C1_0 C -0.223800892169878 0.743012203295302 -0.848633377535785
C5_0 C -0.470575366979559 0.779008194767350 -0.847523873820726
C2_0 C -0.206388484271201 0.693911546556980 -0.780420681206113
N3_0 N -0.129810736335015 0.754058685825475 -0.892181836869092
C4_0 C -0.453296107982087 0.729293384310659 -0.779449572268165
N2_0 N -0.593779166115553 0.820968748708921 -0.883861686724734
H2_0 H -0.104226056573945 0.661285513534483 -0.754227842338121
C3_0 C -0.321549756761606 0.688146053163271 -0.747337907318827
S1_0 S 0.031971363284922 0.718960405942384 -0.865425908139403
H4_0 H -0.542517665467324 0.722921607391254 -0.753580694409157
H5_0 H -0.610575358814962 0.843231278600391 -0.938050425816210
H6_0 H -0.684028197865260 0.800198272588341 -0.868525909726278
H3_0 H -0.308892229961062 0.648953898341289 -0.694832481564438
O1_0 O 0.102893102470519 0.753769775944586 -0.923192847437183
O2_0 O 0.102812177453045 0.751065053010032 -0.790862660921141
C6_0 C 0.039778406339789 0.583239552108276 -0.867621787328352
C7_0 C -0.066016147224222 0.527591632842495 -0.915058047334034
C11_0 C 0.159148115800347 0.535370460953350 -0.824174757138094
H7_0 H -0.157556303190471 0.566891977930221 -0.948361247538957
C8_0 C -0.052224630118588 0.422058552790497 -0.919050982807108
C10_0 C 0.171838259001070 0.429944827200635 -0.828656204460225
H11_0 H 0.240148448449491 0.579925936699503 -0.787110199382398
H8_0 H -0.133796371085822 0.377839839821174 -0.956071934602058
C9_0 C 0.066479885105008 0.373451759515767 -0.875897278817143
H10_0 H 0.264654643708866 0.391831408193630 -0.795390876545173
H9_0 H 0.077299825294626 0.291135844648858 -0.878958540938902
O2_1 O -0.429121129713510 0.880910433639816 -1.016443740723527
S1_1 S -0.552814884157591 0.858270755725389 -1.077501365996725
N3_1 N -0.688433099416956 0.869138548400267 -1.043955676125045
O1_1 O -0.555604492816312 0.912304993866578 -1.146343914036558
C6_1 C -0.544509066315793 0.725030448987820 -1.095444989478365
C1_1 C -0.815317528820145 0.908469603501064 -1.078954197662689
C7_1 C -0.430879990500052 0.666138988373223 -1.057440170793523
C11_1 C -0.654681340104936 0.681846761444857 -1.148711828253389
N1_1 N -0.923730937337559 0.881850922558505 -1.046025157089406
C2_1 C -0.849692372598091 0.973383577915634 -1.140071936616466
H7_1 H -0.344335756045747 0.701125376767929 -1.017303802183977
C8_1 C -0.428884087598067 0.562065899877743 -1.072573121019704
C10_1 C -0.650374498543197 0.578110764353828 -1.163703919566972
H11_1 H -0.742655372521935 0.728142448421680 -1.178628659456540
H1_1 H -0.900114611069392 0.833777788061748 -1.001097729607136
C5_1 C -1.059830099749202 0.917479368357179 -1.066398600215031
H2_1 H -0.766923033255962 0.996071877527856 -1.167055392304976
C3_1 C -0.988231841016485 1.009688953461105 -1.162716160912140
H8_1 H -0.341009817043245 0.515148774414916 -1.043416303880597
C9_1 C -0.538119103364922 0.518106223145877 -1.125443387056006
H10_1 H -0.735654468763053 0.543771826636558 -1.204997629841916
C4_1 C -1.094124659309105 0.984091965436137 -1.126736649373419
N2_1 N -1.151317038920137 0.885120319344412 -1.027433939452144
H3_1 H -1.013415821699048 1.062094246080500 -1.209150690589685
H9_1 H -0.535260845278307 0.437166363165019 -1.137569004552777
H4_1 H -1.201024408271902 1.014954168730636 -1.143148392417525
H5_1 H -1.122401454095680 0.839617710189156 -0.981764826102767
H6_1 H -1.254815619589649 0.907844176495195 -1.039365593677485
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            137                                                 #
# Energy:          -17760.8066894 kJ/mol                               #
# Relative energy: 11.1554712 kJ/mol                                   #
# Density:         1.430627325 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_137
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.534891087676032
_cell_length_b 23.278885706880995
_cell_length_c 10.453525419064697
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 93.921897993621997
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.943846711052795 0.820460834643707 0.479666946122418
H1_0 H -0.952271111533671 0.834267093215823 0.385289264406874
C1_0 C -1.062253990983492 0.824677029836689 0.547377174086732
C5_0 C -0.813436305449842 0.805723067563295 0.530928151830338
C2_0 C -1.045594279116870 0.815315725662354 0.680016793722376
N3_0 N -1.179841594334206 0.835703623127523 0.470837313714790
C4_0 C -0.796578599964898 0.795659074451066 0.663439713077879
N2_0 N -0.710229142467422 0.801843686622948 0.450430648410384
H2_0 H -1.136619584994319 0.818250267475132 0.736072806550016
C3_0 C -0.912832520881310 0.801083823000655 0.735315866279045
S1_0 S -1.320508683808539 0.862613167946938 0.517454275911447
H4_0 H -0.694465422327313 0.782860669822805 0.706326908108612
H5_0 H -0.608608980382266 0.801660360724844 0.486967312008343
H6_0 H -0.721423042716611 0.818271247966205 0.358724445429316
H3_0 H -0.900991675844611 0.793908212451716 0.838491383937292
O1_0 O -1.435988981772733 0.836215719835955 0.436480175497596
O2_0 O -1.337166103088355 0.861120783212124 0.655478735439369
C6_0 C -1.315686456514648 0.936219532605063 0.471096756239440
C7_0 C -1.216296131081456 0.972245913392667 0.534555923980599
C11_0 C -1.410720698743440 0.957191921029931 0.374849313012198
H7_0 H -1.143677619091715 0.955297174020042 0.610285741905202
C8_0 C -1.212446719632580 1.030106697787732 0.500876915485481
C10_0 C -1.405547426542288 1.015129309958782 0.341536307972397
H11_0 H -1.488941019704110 0.928684217301033 0.328404007977976
H8_0 H -1.136809979517135 1.058494023493814 0.551558147809698
C9_0 C -1.306960007336683 1.051427196352295 0.404198272909924
H10_0 H -1.479088478431590 1.032099919899985 0.266749512171605
H9_0 H -1.303778201034836 1.096548726167439 0.377459124099220
O1_1 O -0.927300820913501 0.878312907532422 0.249291003399108
S1_1 S -0.852200285923553 0.866948747894809 0.133200838356924
N3_1 N -0.698822200137004 0.845964507159242 0.185099092559420
O2_1 O -0.927396195481705 0.828380500064944 0.040797144280702
C6_1 C -0.829349057800300 0.934156783445724 0.056068685008611
C1_1 C -0.594234959289746 0.836282093205081 0.105852103957908
C7_1 C -0.882939972396187 0.942542948927002 -0.070083829627184
C11_1 C -0.757536005393021 0.977768767798706 0.125149060573709
N1_1 N -0.465509388664035 0.825374063610717 0.170495996998676
C2_1 C -0.598399900105114 0.836594179966806 -0.028282428946481
H7_1 H -0.939293657254131 0.907970140182946 -0.121228639198519
C8_1 C -0.864182447458449 0.995742778223059 -0.127768623196106
C10_1 C -0.739498259504763 1.030729695344472 0.066552904507274
H11_1 H -0.718013913047154 0.970351812127047 0.223935413305990
H1_1 H -0.460412267129809 0.828002741602097 0.269743826579347
C5_1 C -0.343148612818932 0.815663958626650 0.112997794800309
H2_1 H -0.697054654739329 0.844570276823820 -0.083043381462482
C3_1 C -0.475593033296594 0.825647370297157 -0.089255378485763
H8_1 H -0.906151400836319 1.003316010145052 -0.225740773103699
C9_1 C -0.792548889660860 1.039543324579206 -0.059878274556458
H10_1 H -0.685906521773260 1.065431834822071 0.119914915869913
C4_1 C -0.348398583082223 0.814612300748869 -0.021457021160845
N2_1 N -0.223981329792306 0.808271651823822 0.187911915468640
H3_1 H -0.477617728183714 0.826574729542992 -0.193547488765235
H9_1 H -0.779933226244752 1.080998322857612 -0.105618759519470
H4_1 H -0.252729647847606 0.806348006718851 -0.069035964014831
H5_1 H -0.216888775156226 0.816713889434876 0.284836903349188
H6_1 H -0.131829695424634 0.807318612906725 0.144398702594091
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            138                                                 #
# Energy:          -17760.7605315 kJ/mol                               #
# Relative energy: 11.2016291 kJ/mol                                   #
# Density:         1.453003073 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_138
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.674611159090588
_cell_length_b 10.185554622934607
_cell_length_c 25.106833875838202
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 67.107893764580510
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.358465759684912 0.495266151871993 -0.415844434974034
H1_0 H 0.337753163501641 0.585684339829735 -0.395787966066737
C1_0 C 0.488955938487914 0.431251483064400 -0.420566192869900
C5_0 C 0.261384634918306 0.452840400760948 -0.439834882639816
C2_0 C 0.525165231459804 0.316317460206407 -0.453860163637613
N3_0 N 0.560839714259657 0.491126782622811 -0.390430170430405
C4_0 C 0.297700796559291 0.337251057879396 -0.472884467636400
N2_0 N 0.134344960333097 0.521481425643799 -0.428753204245870
H2_0 H 0.628229138799312 0.264528018410459 -0.460185774415297
C3_0 C 0.429228088890603 0.271768964850393 -0.479459651391742
S1_0 S 0.714339735422634 0.441923270576850 -0.387981052951360
H4_0 H 0.223206436549341 0.302644293723644 -0.492958043537066
H5_0 H 0.119625285515229 0.615488955977190 -0.412654828040933
H6_0 H 0.068653504844760 0.495675659807816 -0.450253228722084
H3_0 H 0.458695993430369 0.181646242635719 -0.504648810613400
O1_0 O 0.830284092392041 0.399509758284777 -0.443339756692550
O2_0 O 0.762412342498977 0.548099151391559 -0.359013887804767
C6_0 C 0.673845693951378 0.305745160997943 -0.339376251644600
C7_0 C 0.528501940134235 0.256827633681852 -0.312059192022565
C11_0 C 0.793238038394062 0.250395803824424 -0.329008061451460
H7_0 H 0.436383774208465 0.300099478182466 -0.320530491141687
C8_0 C 0.502537932433366 0.151260286967859 -0.273989533362984
C10_0 C 0.765978326082558 0.145788277142668 -0.290529016152966
H11_0 H 0.906589666404870 0.287981319823594 -0.351321628836251
H8_0 H 0.389611713721366 0.112421048092578 -0.252460921800196
C9_0 C 0.620912216037365 0.096194040813523 -0.263080797237160
H10_0 H 0.858841027970263 0.102390638792931 -0.282468173235820
H9_0 H 0.599267311983335 0.014893908078708 -0.232779041800175
O2_1 O 0.297620207114928 0.763897910673409 -0.382335591425111
S1_1 S 0.217056481263128 0.872735094105883 -0.396778659181008
N3_1 N 0.063419829838534 0.808280036277245 -0.392669624785238
O1_1 O 0.301363131078423 0.943408603139964 -0.450328239839030
C6_1 C 0.175557501780584 0.987930113559574 -0.338987832828892
C1_1 C -0.042177416468447 0.878920561134591 -0.403780173336666
C7_1 C 0.183112363584927 1.122226139753680 -0.350645422072378
C11_1 C 0.134489827439112 0.941545846029995 -0.282494213761240
N1_1 N -0.176231837712538 0.812728448427168 -0.388194074308943
C2_1 C -0.034203194345221 1.003748208180768 -0.427686507487322
H7_1 H 0.218534598259722 1.156449291089181 -0.394932083711361
C8_1 C 0.147608968051250 1.211233681828477 -0.304963027033194
C10_1 C 0.097688568121642 1.031152259409955 -0.237200748834128
H11_1 H 0.134331163870203 0.836667414477356 -0.274461746059378
H1_1 H -0.181207188335441 0.717251846283003 -0.373717420101764
C5_1 C -0.302704648254048 0.861722911167908 -0.392649682570243
H2_1 H 0.070971597535764 1.057010060622902 -0.442669853244209
C3_1 C -0.160700951017946 1.054907972461550 -0.434331278722022
H8_1 H 0.153575430070450 1.316274913017805 -0.313815320669939
C9_1 C 0.104129569601945 1.165981123483721 -0.248319026260879
H10_1 H 0.067746776761877 0.996969616920173 -0.193083880144181
C4_1 C -0.295107249374852 0.987185216713167 -0.416879753605277
N2_1 N -0.425784668068065 0.786377280660204 -0.372753662144964
H3_1 H -0.152681015449443 1.151600418018415 -0.453835394263923
H9_1 H 0.075230572542848 1.234623600523628 -0.212340178289686
H4_1 H -0.393018892709166 1.026962885376926 -0.422263953440189
H5_1 H -0.519767330328149 0.811037746914365 -0.379574569348269
H6_1 H -0.417981295491609 0.688623624718739 -0.365379800377687
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            139                                                 #
# Energy:          -17760.6963791 kJ/mol                               #
# Relative energy: 11.2657815 kJ/mol                                   #
# Density:         1.416915604 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_139
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 9.181928481795016
_cell_length_b 15.664436512707303
_cell_length_c 16.250111142311969
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.275037455287162 0.320239304793573 0.414456730324958
H1_0 H 0.275384962119408 0.289705817845744 0.471071378183237
C1_0 C 0.405995152480085 0.326576075487579 0.373832819949115
C5_0 C 0.147435769801953 0.356554564100355 0.389271860782589
C2_0 C 0.408963731200180 0.376576278276841 0.302576139196544
N3_0 N 0.514435416468716 0.280421495112780 0.410276688662769
C4_0 C 0.149272446855944 0.405777298118394 0.317085342118663
N2_0 N 0.027862259457828 0.343669953779317 0.435431367963040
H2_0 H 0.510412510771346 0.385979228916141 0.269797887758670
C3_0 C 0.280570709798734 0.415509286353778 0.276094422934579
S1_0 S 0.670892546004182 0.273756777508036 0.369098901786954
H4_0 H 0.049735026155707 0.436361289837009 0.296319992605524
H5_0 H 0.026583528273150 0.301974492653862 0.483963044381965
H6_0 H -0.070172759158540 0.361229036498517 0.411306734210215
H3_0 H 0.284123250040103 0.455329756938687 0.221341024970719
O1_0 O 0.738497592755313 0.355888188533480 0.347225194958441
O2_0 O 0.760555516484407 0.221948066944946 0.425504803195803
C6_0 C 0.657697161970567 0.212254875538568 0.277205865149398
C7_0 C 0.531549947700430 0.166600333647053 0.258271162809635
C11_0 C 0.782135079299078 0.206903152422953 0.227802377510635
H7_0 H 0.436506803968844 0.170523416204081 0.298037964838480
C8_0 C 0.529581168816250 0.115418981161302 0.188013910154872
C10_0 C 0.780239698998062 0.153487465145508 0.159328070754185
H11_0 H 0.879158984720822 0.243568010540016 0.243225121706848
H8_0 H 0.431107782611823 0.080673673213486 0.171690721758534
C9_0 C 0.654035624011931 0.108204272386282 0.139328686791490
H10_0 H 0.878147893347998 0.146617078611455 0.122171972126018
H9_0 H 0.652785708176481 0.066370657054485 0.085878969264493
H8_1 H 0.096723769162510 0.170616584483541 0.408155222904679
C8_1 C 0.146410095422906 0.110172408131753 0.390797024912391
C7_1 C 0.202693564762354 0.056765642932928 0.451814643310633
C9_1 C 0.150356889625850 0.085119338051712 0.308310627686452
C6_1 C 0.259585082460598 -0.022538247219504 0.429135336332170
H7_1 H 0.200523329883612 0.075142765610785 0.516414672260459
C10_1 C 0.208553352770193 0.005861353060308 0.286286323880755
H9_1 H 0.107202081922685 0.126847427542998 0.260564078969953
S1_1 S 0.320537589297394 -0.093556719235024 0.508087259468895
C11_1 C 0.262274703437003 -0.048787409247400 0.346908736424985
H10_1 H 0.211727596928487 -0.013600241893229 0.222036766414303
N3_1 N 0.458853209562363 -0.145568764227010 0.475452706069540
O1_1 O 0.204654786907749 -0.158455151269661 0.516520830038217
O2_1 O 0.349591178754867 -0.042302551543904 0.581356427715992
H11_1 H 0.305332274081564 -0.111342052168929 0.330622921216021
C1_1 C 0.585613656509145 -0.105680340454773 0.456642306111650
N1_1 N 0.701375987661944 -0.160760890249764 0.445209512246398
C2_1 C 0.613375841693401 -0.018158402076956 0.447341546421482
H1_1 H 0.683962365886351 -0.225121625560014 0.454541943112434
C5_1 C 0.840449269196501 -0.135337426467152 0.428385552748876
H2_1 H 0.526951164887770 0.027749341554846 0.457412684921873
C3_1 C 0.753366748281352 0.009162298350505 0.427435656196984
C4_1 C 0.867230664523500 -0.048092539588425 0.417429983313356
N2_1 N 0.944955686961323 -0.195833626037663 0.422454795079026
H3_1 H 0.773609671554454 0.077270665126771 0.420012510068152
H4_1 H 0.976616244043591 -0.027131478513357 0.402756954182566
H5_1 H 0.930477587606470 -0.252060376086040 0.454241471907870
H6_1 H 1.048312334498435 -0.173305187165494 0.430262358350084
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            140                                                 #
# Energy:          -17760.6718826 kJ/mol                               #
# Relative energy: 11.2902780 kJ/mol                                   #
# Density:         1.469238133 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_140
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 13.694551322433982
_cell_length_b 7.328079885905056
_cell_length_c 12.593917947179920
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 63.090038981206824
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.031038516959450 0.032155438140879 0.675441434965307
H1_0 H -0.064773869915816 0.010811437827453 0.617610548626707
C1_0 C 0.081506798384451 0.052090319912098 0.623546967999928
C5_0 C -0.097453285859385 0.034871716455928 0.795776343095910
C2_0 C 0.129921570625609 0.065172483960748 0.700486297035897
N3_0 N 0.129262350758062 0.059421701514124 0.502484607922353
C4_0 C -0.049086194919098 0.056767248523533 0.872050266207492
N2_0 N -0.206562518553049 0.021843931227242 0.835733486200574
H2_0 H 0.217591058233424 0.082155161087385 0.664249920621881
C3_0 C 0.063831674936990 0.069366849160556 0.822952721740393
S1_0 S 0.257636547993538 0.103686293088571 0.428177184303266
H4_0 H -0.101780614554911 0.064731414201697 0.967225075603890
H5_0 H -0.249584153310656 -0.015887579264583 0.922566235673746
H6_0 H -0.234825879234247 -0.038365596905691 0.780951853274462
H3_0 H 0.102646190820947 0.088516589797694 0.880858284757725
O1_0 O 0.273223625739277 0.160802125361528 0.309711109666529
O2_0 O 0.301523264817966 0.230226305854375 0.485836665156226
C6_0 C 0.329799600688936 -0.105986467222946 0.408193281336247
C7_0 C 0.314172111910725 -0.246680389227514 0.342194106494223
C11_0 C 0.404403772802136 -0.124402635928481 0.454557643624744
H7_0 H 0.256446670695447 -0.231305119974576 0.305302426306094
C8_0 C 0.375537872218983 -0.405934997430488 0.321527825573735
C10_0 C 0.466363345932416 -0.283883889664080 0.432341582553195
H11_0 H 0.414539898886307 -0.012882001469632 0.505601369948375
H8_0 H 0.363654787857298 -0.517533268907527 0.271580655545378
C9_0 C 0.452152895051409 -0.423823857255209 0.365706947297326
H10_0 H 0.526571394291272 -0.297323991285844 0.466044443491955
H9_0 H 0.500519358360068 -0.547981720003224 0.347683845801736
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            141                                                 #
# Energy:          -17760.6264511 kJ/mol                               #
# Relative energy: 11.3357095 kJ/mol                                   #
# Density:         1.442786501 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_141
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.655585288572899
_cell_length_b 10.064947685156358
_cell_length_c 12.932391150329650
_cell_angle_alpha 75.985490739953022
_cell_angle_beta 70.657935781629263
_cell_angle_gamma 89.128414797520250
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.131488249700270 0.043453833642077 0.334902474835791
H1_0 H 0.151130310224577 0.146304852692160 0.293983188898436
C1_0 C 0.000908492803799 -0.021671746433998 0.344485581561298
C5_0 C 0.232345614055917 -0.016035734843117 0.381907093679822
C2_0 C -0.031382649040337 -0.157374414036078 0.410522644610347
N3_0 N -0.075679809771242 0.058255456961351 0.285208838104696
C4_0 C 0.199717332458912 -0.152308243880832 0.447504793572745
N2_0 N 0.358685767962745 0.057320149452913 0.359499042499551
H2_0 H -0.134420465008377 -0.211339946759633 0.423567650339941
C3_0 C 0.068238504977758 -0.219867003958457 0.460939225507007
S1_0 S -0.225747326165098 0.008669585465289 0.275544496108207
H4_0 H 0.277174766265988 -0.201044372570944 0.486928215072594
H5_0 H 0.373086037065140 0.161750712084912 0.326745744487097
H6_0 H 0.431673283879050 0.015057793364449 0.397120653947439
H3_0 H 0.041621715767102 -0.325689567664753 0.510969193859297
O1_0 O -0.335423838197683 -0.068409553899088 0.382250157327150
O2_0 O -0.279567759268560 0.132791385804534 0.217621398113009
C6_0 C -0.183362471879087 -0.099248601044288 0.179495527050220
C7_0 C -0.039216625674303 -0.128449408890898 0.126910584199707
C11_0 C -0.300493519067698 -0.151109146426132 0.156564462681236
H7_0 H 0.051474821821327 -0.085273956956802 0.143323912014771
C8_0 C -0.012342370680794 -0.211905955341720 0.051465494716747
C10_0 C -0.272339482864704 -0.232816753598684 0.079988587162855
H11_0 H -0.412769202705885 -0.129036383394056 0.199221252790107
H8_0 H 0.100081427217664 -0.234022733390472 0.009551783939646
C9_0 C -0.128463808763650 -0.263837646046770 0.027806390055275
H10_0 H -0.363627237593963 -0.273007712327364 0.062120570336805
H9_0 H -0.106369607873130 -0.328060438899889 -0.031854674480778
O2_1 O 0.196281243962164 0.334782107883455 0.263776278481961
S1_1 S 0.275549792544388 0.434652744526828 0.295228288272522
N3_1 N 0.427319196878669 0.368985541925426 0.292183467659789
O1_1 O 0.193846064324903 0.474813807353608 0.398983549426238
C6_1 C 0.314253313413441 0.585940878477919 0.181549016677589
C1_1 C 0.533657221771860 0.434346473159209 0.313444329367951
C7_1 C 0.307260169138282 0.715112010563947 0.203977779012187
C11_1 C 0.355200338589246 0.572481975710619 0.070507109284918
N1_1 N 0.666612903066186 0.376599687488453 0.283622103839709
C2_1 C 0.527316105145059 0.547689922069554 0.358921891043996
H7_1 H 0.272200421565173 0.723610456691047 0.290903803576803
C8_1 C 0.342957664493354 0.832317497146729 0.113776997634233
C10_1 C 0.392446729891581 0.689869611165989 -0.018922188677874
H11_1 H 0.357821684958510 0.470903251821655 0.054920929634668
H1_1 H 0.671518144783138 0.288580930699280 0.254769939816572
C5_1 C 0.793546322016372 0.425568814316638 0.290311378493885
H2_1 H 0.423186396121283 0.592480928803845 0.388099260500214
C3_1 C 0.654391632984721 0.596929983732335 0.370655756483335
H8_1 H 0.336532168781570 0.933622128134987 0.130599401956110
C9_1 C 0.386377747293190 0.819771777602414 0.002655419264486
H10_1 H 0.427522438917136 0.680439915771820 -0.105788627291643
C4_1 C 0.787828746015793 0.539162676855693 0.336238530660816
N2_1 N 0.915819712283663 0.361969827483175 0.250088595503577
H3_1 H 0.647958048458744 0.684179097258460 0.407649396181892
H9_1 H 0.412978176831581 0.910711112291255 -0.067779814011479
H4_1 H 0.886519370994817 0.577713659665196 0.345291668478290
H5_1 H 1.009951881225179 0.385240613349967 0.263410892898469
H6_1 H 0.908070832801073 0.262848756259537 0.243791119302173
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            142                                                 #
# Energy:          -17760.5656960 kJ/mol                               #
# Relative energy: 11.3964646 kJ/mol                                   #
# Density:         1.406606381 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_142
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.271653032791502
_cell_length_b 23.893421880951546
_cell_length_c 10.648152161087495
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 86.451694684974257
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.221616127764442 0.830492534596174 0.198071543334562
H1_0 H -0.211778185247874 0.836446994852326 0.101267396249148
C1_0 C -0.356972776520497 0.839088362355560 0.255248262029777
C5_0 C -0.098168653829429 0.823727049194060 0.259415185353223
C2_0 C -0.368842109161596 0.839955706321017 0.387001088888268
N3_0 N -0.459910243264484 0.845862021357232 0.170740514119985
C4_0 C -0.109910345627377 0.822908270361797 0.391759646780438
N2_0 N 0.027046064926798 0.819790520155676 0.189944120789642
H2_0 H -0.474145238296757 0.845678362861100 0.435466186457940
C3_0 C -0.244609844073507 0.831637907212962 0.452674081546193
S1_0 S -0.611280084102853 0.873973280454800 0.209927436139742
H4_0 H -0.013419565270305 0.816480069171760 0.442734448919663
H5_0 H 0.033053554845409 0.824916337572762 0.094060374369453
H6_0 H 0.121213075121757 0.822530318005423 0.234132250826817
H3_0 H -0.251933030708072 0.832141225356154 0.555235787134958
O1_0 O -0.689077657145118 0.876866314347276 0.093354406414438
O2_0 O -0.694930461208929 0.848052187481331 0.316733910412652
C6_0 C -0.574171476486188 0.944653228534516 0.250906800897617
C7_0 C -0.638562684699802 0.967947396647232 0.360449407049875
C11_0 C -0.483036610977036 0.976151106877358 0.168534114521959
H7_0 H -0.707362505516848 0.941981033233235 0.422988267469114
C8_0 C -0.612333717370893 1.024051543019425 0.387472049478962
C10_0 C -0.457363699349267 1.032073620298038 0.196543280894480
H11_0 H -0.433243985666459 0.956894099287130 0.083887294473971
H8_0 H -0.660818584871890 1.042797509764868 0.473231420995972
C9_0 C -0.522265864568711 1.055966886538778 0.305840573657461
H10_0 H -0.386881716240098 1.056957306741724 0.132756801306442
H9_0 H -0.501614417522431 1.099660020725183 0.327686856196442
O1_1 O -0.190021262806422 0.862498933768897 -0.044859545419238
S1_1 S -0.089083488691551 0.854654736305106 -0.155387333013043
N3_1 N 0.056269323225479 0.830940603814126 -0.102978060160711
O2_1 O -0.147749074509347 0.821684531202855 -0.257266157380673
C6_1 C -0.047845399771393 0.923167448745657 -0.212521233709817
C1_1 C 0.171921702373864 0.816387508363705 -0.181206778234575
C7_1 C -0.085073766125775 0.968918850375884 -0.135484041110250
C11_1 C 0.028064098918024 0.930451483316297 -0.329058418105209
N1_1 N 0.299985134844730 0.816687943969571 -0.122255257729833
C2_1 C 0.178735243103610 0.801714817262741 -0.308795353152500
H7_1 H -0.145416275028465 0.962158047548240 -0.045981631167043
C8_1 C -0.044929688791826 1.022634343208601 -0.174963887317094
C10_1 C 0.070218133975629 0.984216969730328 -0.365956543717104
H11_1 H 0.053705359434525 0.894886652468125 -0.389953213943192
H1_1 H 0.297026196783831 0.833612549722507 -0.032124706667154
C5_1 C 0.431837781149839 0.803542909249286 -0.178479430726470
H2_1 H 0.079271056381063 0.798753071508782 -0.356636598110923
C3_1 C 0.312565393143844 0.789222516700978 -0.369493449544120
H8_1 H -0.076871084577132 1.058513300379276 -0.116701356319856
C9_1 C 0.033967955822950 1.030175251769831 -0.289589828824527
H10_1 H 0.129170482169549 0.990477060614085 -0.456304022774958
C4_1 C 0.439262628024483 0.789463084878122 -0.306880776903198
N2_1 N 0.546648335623306 0.805162930316494 -0.107708860291126
H3_1 H 0.317387626090680 0.778985902764314 -0.469367622904298
H9_1 H 0.065587770434531 1.071975711166218 -0.321098366418539
H4_1 H 0.542716785016379 0.778347669566313 -0.353441074935906
H5_1 H 0.540760616800710 0.821676537586114 -0.018487613611760
H6_1 H 0.646758065444009 0.803756471469820 -0.152288535090505
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            143                                                 #
# Energy:          -17760.4796245 kJ/mol                               #
# Relative energy: 11.4825361 kJ/mol                                   #
# Density:         1.460556381 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_143
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.192858297564371
_cell_length_b 9.308972294618819
_cell_length_c 26.804131037663247
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 81.302286088202862
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.569016766243789 0.060494631749788 -0.160138296726519
H1_0 H -0.667092547074366 0.067362422934339 -0.135228827771695
C1_0 C -0.504531403824581 -0.073452138926652 -0.166152375163308
C5_0 C -0.512691808128027 0.182900413914485 -0.183906983975623
C2_0 C -0.375714065762275 -0.085539928804452 -0.201127588756113
N3_0 N -0.578697364715950 -0.173516719904290 -0.135350466819918
C4_0 C -0.380849763732986 0.171544393194213 -0.217892629329463
N2_0 N -0.585660128494296 0.306060344585820 -0.172748834534768
H2_0 H -0.325346450798556 -0.190168557638721 -0.208112461186878
C3_0 C -0.316027031037281 0.037417615771197 -0.225940042209661
S1_0 S -0.527982249036971 -0.336256889712903 -0.131475527879156
H4_0 H -0.335793078220741 0.266105345964626 -0.238345238982644
H5_0 H -0.685049596732909 0.309588128762165 -0.149459172039660
H6_0 H -0.537750075768726 0.402019345292387 -0.184033597506993
H3_0 H -0.214124743754172 0.027676199189278 -0.252237578519820
O1_0 O -0.656149054664666 -0.412449800300568 -0.104055656144848
O2_0 O -0.465714026553727 -0.401504899048016 -0.180161572575900
C6_0 C -0.389633190385276 -0.343751930433349 -0.091284653274794
C7_0 C -0.389035640315773 -0.462676572690199 -0.059567362562712
C11_0 C -0.283603706077319 -0.235857287633772 -0.092206628339814
H7_0 H -0.473346648221179 -0.544778473030062 -0.058946278240018
C8_0 C -0.281733119554217 -0.472934786777550 -0.028107147960338
C10_0 C -0.176723549293688 -0.247406721949046 -0.060645348036000
H11_0 H -0.284061397576995 -0.143038199837252 -0.116774256721308
H8_0 H -0.282364649857179 -0.564147394859763 -0.002692317059430
C9_0 C -0.175702899161447 -0.365511825329562 -0.028582297569777
H10_0 H -0.094614844779858 -0.162875697901254 -0.061342643745036
H9_0 H -0.093203031147495 -0.373522087217280 -0.003510030534395
O2_1 O -0.846089686737202 0.082562486012227 -0.100829937569922
S1_1 S -0.960803501839994 0.159417717758514 -0.123135650408237
N3_1 N -0.905764597036373 0.321578245513187 -0.128723573106402
O1_1 O -0.999156910698471 0.095034832478896 -0.169674282584397
C6_1 C -1.121734431543355 0.153641290352577 -0.077046855703315
C1_1 C -0.968888747804212 0.423338538749211 -0.154756110610666
C7_1 C -1.260816671504857 0.157814789043595 -0.091975051864884
C11_1 C -1.105649811480011 0.143886666689465 -0.026126287649700
N1_1 N -0.908357517562015 0.557719386836695 -0.150595778874596
C2_1 C -1.080559105226727 0.411391728650912 -0.184765128949356
H7_1 H -1.271123709471434 0.162609166019016 -0.131822342827787
C8_1 C -1.385268248016227 0.152648788466123 -0.055079772320777
C10_1 C -1.230679748956523 0.138137738427144 0.010330818258018
H11_1 H -0.995847123178109 0.137667361911881 -0.015846762601747
H1_1 H -0.823066123519932 0.564929181613351 -0.129344759802099
C5_1 C -0.948823279257185 0.678632854124507 -0.173884925400992
H2_1 H -1.128680769162167 0.307149344663590 -0.189801583011203
C3_1 C -1.123255754332945 0.533285136673486 -0.209103993116741
H8_1 H -1.494501939932348 0.155049343242166 -0.066093460489040
C9_1 C -1.370277301212353 0.142887944296381 -0.004179832236955
H10_1 H -1.220277827333029 0.128272569428187 0.050044811596980
C4_1 C -1.059316750770509 0.666406259403265 -0.204384085139311
N2_1 N -0.878884451866376 0.802287869603433 -0.167076849339827
H3_1 H -1.208693985154662 0.523778223502152 -0.232899519378818
H9_1 H -1.467652450335303 0.138264397896241 0.024403247780627
H4_1 H -1.087968904350206 0.760111514754461 -0.224894746862641
H5_1 H -0.793470727565871 0.806953511510713 -0.146620144354972
H6_1 H -0.924584187874353 0.897753632384135 -0.175369453402678
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            144                                                 #
# Energy:          -17760.4215874 kJ/mol                               #
# Relative energy: 11.5405732 kJ/mol                                   #
# Density:         1.386328977 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_144
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.765751574982756
_cell_length_b 11.097013424953964
_cell_length_c 11.618980590933194
_cell_angle_alpha 71.574194143353211
_cell_angle_beta 90.979565073926651
_cell_angle_gamma 90.639101622363256
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.301367351227132 0.667448047084453 0.146996143321134
H1_0 H 0.291858602401378 0.572749973050570 0.154444396895742
C1_0 C 0.183458539100799 0.736815077629923 0.141379923741574
C5_0 C 0.431345246000039 0.716441953966849 0.136029480259779
C2_0 C 0.199926188397175 0.866183940873792 0.127937837750979
N3_0 N 0.067705310914504 0.666690755915803 0.146211761499670
C4_0 C 0.447456937229311 0.846467156509020 0.120621680275335
N2_0 N 0.535591666959231 0.636437964156649 0.144555551993841
H2_0 H 0.110022654235453 0.925061452847881 0.118125187470400
C3_0 C 0.331486170396378 0.918481219856500 0.117651173472416
S1_0 S -0.082028221219523 0.714260018004209 0.162341700728957
H4_0 H 0.549844648432183 0.887417039868670 0.108870611190995
H5_0 H 0.522122646768453 0.546672700624066 0.138836058507413
H6_0 H 0.631735030317830 0.672090796717891 0.122643848904817
H3_0 H 0.342792342858525 1.019586883764634 0.105178587070155
O1_0 O -0.106484377089744 0.850683426111801 0.110718796955893
O2_0 O -0.175692626129908 0.632290229236709 0.118650796412890
C6_0 C -0.106303978490251 0.672241628988226 0.321862709629700
C7_0 C -0.171532463119427 0.557951811561599 0.383602897515747
C11_0 C -0.055296789147967 0.752851351651685 0.384027151991020
H7_0 H -0.210641140606632 0.496565220726271 0.333710884944172
C8_0 C -0.186020374398516 0.524334179500008 0.508880483142899
C10_0 C -0.069606522341863 0.717656531276467 0.509460079590206
H11_0 H -0.006047116865207 0.842240776739421 0.334506491280531
H8_0 H -0.236387959413411 0.435202191929683 0.557743171972768
C9_0 C -0.134879957275241 0.603717639669260 0.571793571556766
H10_0 H -0.030729037346978 0.779799111819439 0.558889595702292
H9_0 H -0.145593663788281 0.577122819349155 0.669580987063699
O1_1 O 0.324905190211052 0.410973128930743 0.151502602984488
S1_1 S 0.421795475591631 0.303478520586719 0.181489401715098
N3_1 N 0.568136713749569 0.367914056192608 0.148517079745640
O2_1 O 0.384629175958900 0.203449617362560 0.129527931161143
C6_1 C 0.418835605162989 0.234196356022464 0.342593771915663
C1_1 C 0.683354779776606 0.298325986920144 0.154814433238807
C7_1 C 0.476750500053397 0.300882196071252 0.415466367165311
C11_1 C 0.353290477248899 0.117449002335267 0.393306488995723
N1_1 N 0.802218224652839 0.369502961138338 0.142367435376769
C2_1 C 0.697157129191805 0.168932638092789 0.169613048534334
H7_1 H 0.527068944450605 0.392052941368906 0.373827104811892
C8_1 C 0.467750237548460 0.249696165810783 0.541100296708515
C10_1 C 0.344361633776300 0.067464965480165 0.519176730983942
H11_1 H 0.311115960116095 0.066786756030319 0.334328715518606
H1_1 H 0.793755821823022 0.465449404792181 0.129677273291162
C5_1 C 0.931381637413321 0.322299530060642 0.144338727186493
H2_1 H 0.605483249180663 0.111673170560757 0.174842987132715
C3_1 C 0.827808643218987 0.118465806254148 0.170154737907277
H8_1 H 0.511383372877207 0.300706916117772 0.599282607298130
C9_1 C 0.401114759192312 0.133579243401109 0.592616263923056
H10_1 H 0.294350314919954 -0.023930785161124 0.560341772287617
C4_1 C 0.945230733072698 0.192267511604387 0.159049809960840
N2_1 N 1.036832064345198 0.402993603071990 0.131767467172843
H3_1 H 0.837565913366239 0.018667070678817 0.177006903506003
H9_1 H 0.394112721802843 0.094671270525124 0.690749080987780
H4_1 H 1.046874445557562 0.154468882680576 0.156368180724089
H5_1 H 1.134829731198828 0.373147223598986 0.130020630258264
H6_1 H 1.026491797374885 0.496427001414577 0.126727326769141
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            145                                                 #
# Energy:          -17760.3788034 kJ/mol                               #
# Relative energy: 11.5833571 kJ/mol                                   #
# Density:         1.459773013 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_145
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 18.451533320192780
_cell_length_b 9.323995834255200
_cell_length_c 14.881248634368301
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 117.611034039763169
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.103455510831361 1.135125731160633 -0.060662658276870
H1_0 H 0.163273925809115 1.167860031942842 -0.028404380031075
C1_0 C 0.042582885008291 1.237116630292432 -0.104051887558369
C5_0 C 0.089507671964759 0.990420540135144 -0.060548692090377
C2_0 C -0.037803687740259 1.186544843103095 -0.158295292233579
N3_0 N 0.058354210068380 1.379576849600550 -0.094499403609313
C4_0 C 0.008918822325383 0.940759547967627 -0.113070823061809
N2_0 N 0.154802423361412 0.906281728534144 -0.008599215276752
H2_0 H -0.086282960123951 1.264833744582580 -0.194187079334228
C3_0 C -0.053290661182062 1.040068328319402 -0.162245780669676
S1_0 S 0.142591423372598 1.445948459072649 -0.014242397508511
H4_0 H -0.002934153677739 0.826530860318184 -0.114362649695290
H5_0 H 0.211991756724899 0.949648946133294 0.022880915781649
H6_0 H 0.147303762904657 0.798216854571142 -0.006408513614305
H3_0 H -0.116112036121912 1.002062142620341 -0.203525731363836
O1_0 O 0.213255114078091 1.395850180890687 -0.027610935548257
O2_0 O 0.131993638276470 1.601748415435893 -0.017727589895134
C6_0 C 0.160106849878318 1.386364174228757 0.108119094275896
C7_0 C 0.224787334389811 1.293742205451223 0.165082992928170
C11_0 C 0.105032875516201 1.430442324761391 0.142869502428088
H7_0 H 0.266511471086126 1.259219511409482 0.136399053272392
C8_0 C 0.233951769240817 1.244167422457107 0.258319304042373
C10_0 C 0.115528469570776 1.381693437232958 0.236595279636286
H11_0 H 0.053992357796126 1.501260578259157 0.098005477444925
H8_0 H 0.283596079076513 1.170883548238444 0.303242668286879
C9_0 C 0.179547633849266 1.287856541879132 0.293841858325177
H10_0 H 0.073548512387868 1.417268820382146 0.264714608677208
H9_0 H 0.186430058348270 1.247940581944636 0.366067092009088
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            146                                                 #
# Energy:          -17760.3083248 kJ/mol                               #
# Relative energy: 11.6538358 kJ/mol                                   #
# Density:         1.391932924 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_146
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.763620923373566
_cell_length_b 10.713725420158507
_cell_length_c 9.433508137505468
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 82.143579715298472
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.427191904951173 0.901040007240407 0.023264956341308
H1_0 H -0.426614559245688 0.804946458857043 0.014724217918704
C1_0 C -0.416282346166066 0.969734484274940 -0.100681943660867
C5_0 C -0.442474577593002 0.949193370859131 0.156845297885952
C2_0 C -0.419588860949757 1.099746180621151 -0.087069385316160
N3_0 N -0.404365687276802 0.896217263379784 -0.218155774387701
C4_0 C -0.446161594478350 1.079243167420524 0.171170533085468
N2_0 N -0.454518345976632 0.867684738325688 0.264796986694420
H2_0 H -0.411560359375870 1.157450625028560 -0.181829689928626
C3_0 C -0.434826809506461 1.151443478925663 0.048429641634211
S1_0 S -0.397724398303117 0.941923321208126 -0.379101091516824
H4_0 H -0.458970824688211 1.119859553775618 0.276123718222663
H5_0 H -0.442681956871112 0.776022389935093 0.252506982679813
H6_0 H -0.457502956024846 0.899137411859158 0.367361266726542
H3_0 H -0.437707969600032 1.252431247046173 0.058287418118914
O1_0 O -0.434037524470532 0.858774798059974 -0.453544959824892
O2_0 O -0.405928076317623 1.074957456348341 -0.403316836097027
C6_0 C -0.326236923710352 0.907291946951089 -0.450570082213207
C7_0 C -0.282920218013965 0.966554885455032 -0.389443299685307
C11_0 C -0.314260577231353 0.829009793310232 -0.569118007529637
H7_0 H -0.293041405660090 1.027361194591148 -0.296888861331095
C8_0 C -0.226712621763930 0.946377069380375 -0.448402269960105
C10_0 C -0.257670587759361 0.808647373717873 -0.626237225982050
H11_0 H -0.348275069932266 0.784246163588807 -0.616746880572166
H8_0 H -0.192550899415612 0.991129698395307 -0.401548037784357
C9_0 C -0.214198850796941 0.867207057177118 -0.566128789956161
H10_0 H -0.247497831227167 0.745753050263105 -0.716804229397034
H9_0 H -0.170421051712778 0.848739194684528 -0.610140738767508
H8_1 H -0.295129829316607 1.006901085490542 0.138100586518918
C8_1 C -0.263267005816488 1.045411270421557 0.055695605129464
C7_1 C -0.213874890862923 0.977844402360370 0.010941287965926
C9_1 C -0.271775202125610 1.162210084855126 -0.004145277787484
C6_1 C -0.173185316835043 1.028042966682854 -0.094814137619866
H7_1 H -0.206787314915320 0.887340093627340 0.057727077538205
C10_1 C -0.230854326836477 1.211444199931412 -0.109685045724010
H9_1 H -0.310328411512984 1.214819247301903 0.031555494821080
S1_1 S -0.109615358893924 0.941800170922579 -0.152775007296847
C11_1 C -0.181286820421314 1.144506583460076 -0.155467610095236
H10_1 H -0.237203465590503 1.302612576463976 -0.156062842249295
N3_1 N -0.088064738750168 0.887249591237165 -0.012495783410463
O1_1 O -0.070667711755501 1.028218665466993 -0.239111241193066
O2_1 O -0.124954444087928 0.831847606430144 -0.233409903198697
H11_1 H -0.148905513354189 1.182500675850479 -0.236572113250624
C1_1 C -0.075203493163009 0.964512709341092 0.093050087308618
N1_1 N -0.073290336099146 0.904174028411497 0.221546769750699
C2_1 C -0.065060651042853 1.093179112581612 0.089022241391017
H1_1 H -0.085612944170716 0.811317316048812 0.226957052236135
C5_1 C -0.063170333538810 0.961655904587609 0.344836413841268
H2_1 H -0.064463830814267 1.142505060470303 -0.011493649371197
C3_1 C -0.055401289972210 1.154609622455775 0.213995469136978
C4_1 C -0.054721850004986 1.091470204665853 0.341895022952903
N2_1 N -0.061897163861115 0.891218610273979 0.462346905939657
H3_1 H -0.048186970663185 1.255166892814651 0.211059970610334
H4_1 H -0.046589784644789 1.138095008191881 0.439253005943749
H5_1 H -0.062095421584644 0.935528554301652 0.558031658437980
H6_1 H -0.072961303050970 0.798232858458890 0.466204536613547
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            147                                                 #
# Energy:          -17760.2873897 kJ/mol                               #
# Relative energy: 11.6747708 kJ/mol                                   #
# Density:         1.380048978 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_147
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 8.589605810379430
_cell_length_b 8.790575657849436
_cell_length_c 16.160737619659184
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.495262469860577
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.558817844808771 0.465750959299712 -0.104531084354889
H1_0 H -0.487114099006919 0.478298567012891 -0.045853356146557
C1_0 C -0.652721941189893 0.587534921923348 -0.136366663536479
C5_0 C -0.553574199182072 0.329396830173714 -0.144374463153755
C2_0 C -0.745931971117945 0.568760240029458 -0.216518336140323
N3_0 N -0.638191714314902 0.709267095535572 -0.083838185226244
C4_0 C -0.645776866978070 0.310758764173179 -0.224431527510028
N2_0 N -0.454032545921287 0.220965693487289 -0.104913585513645
H2_0 H -0.819730105495280 0.661277706592376 -0.245215295484930
C3_0 C -0.738833152042186 0.432161156968735 -0.259088220720421
S1_0 S -0.735189778833339 0.864709714236308 -0.105972962168621
H4_0 H -0.644764039245354 0.202748532986615 -0.256966917392658
H5_0 H -0.480079033875287 0.113814085715273 -0.126503596594957
H6_0 H -0.421694689975805 0.223512524505221 -0.040186605374966
H3_0 H -0.808741467635621 0.420380970579389 -0.321940141076698
O1_0 O -0.651760973675808 0.977076895792851 -0.046297888261167
O2_0 O -0.760326067946663 0.909463345363551 -0.194556376588161
C6_0 C -0.924210180204677 0.837793303562749 -0.077413420650448
C7_0 C -1.050354389546057 0.784466562231816 -0.137503722828932
C11_0 C -0.943020287174715 0.868086317755211 0.005140396890436
H7_0 H -1.035903792677367 0.762984457088028 -0.201895952021751
C8_0 C -1.197143121136196 0.761695253190752 -0.114067342923717
C10_0 C -1.090031681916412 0.843881747390485 0.027755411433337
H11_0 H -0.844194499582417 0.912197209012191 0.050515200058201
H8_0 H -1.296843796224690 0.721565935531475 -0.160577638759222
C9_0 C -1.217022931496935 0.790743773794168 -0.031765720475323
H10_0 H -1.105049720636470 0.867124849404424 0.092038487678698
H9_0 H -1.331857436076842 0.770705849114753 -0.014602056229212
H3_1 H -0.236295701591444 0.272005987603995 -0.203253135450423
C3_1 C -0.183052179294947 0.275635132205864 -0.259553985421563
C2_1 C -0.198203922388547 0.407918863547055 -0.308339466541708
C4_1 C -0.102374317131402 0.148505292596145 -0.280138024253109
C1_1 C -0.129924325850711 0.412527595076202 -0.380656616462305
H2_1 H -0.261525053543361 0.505947791786163 -0.290771953251497
C5_1 C -0.034301393801211 0.154068570141880 -0.352845863434877
H4_1 H -0.087165242433672 0.047058340544720 -0.241181817120396
N1_1 N -0.052093362978420 0.284161974890747 -0.399511276135881
N3_1 N -0.128283689996870 0.526089711893581 -0.437964551267518
N2_1 N 0.051111278886700 0.040706618634397 -0.378206030936349
H1_1 H 0.007666164920411 0.290876535377705 -0.449740929236301
S1_1 S -0.174242832267517 0.695063019012373 -0.417865945817423
H5_1 H 0.038462591022197 -0.063301627870219 -0.352335435160156
H6_1 H 0.077399812505080 0.040868146315165 -0.437576797845025
O1_1 O -0.086293277451892 0.752893671183825 -0.337205541751441
O2_1 O -0.155119046623000 0.786536318937515 -0.491767172160996
C6_1 C -0.378814161144812 0.703786479260464 -0.412568290758342
C7_1 C -0.430999515557885 0.811219998178989 -0.360020381456714
C11_1 C -0.483876316566527 0.605311734061021 -0.462504158420016
H7_1 H -0.345975873343268 0.885592382024151 -0.321357499354904
C8_1 C -0.592274315632494 0.820236845633280 -0.357939690573891
C10_1 C -0.644648349038691 0.614602885393316 -0.459430614217987
H11_1 H -0.439920955796115 0.521450626576781 -0.502178433914749
H8_1 H -0.635361455239814 0.900828343420996 -0.316242098179315
C9_1 C -0.698183825032906 0.721913272945099 -0.407471137002457
H10_1 H -0.727129848988816 0.535264295386307 -0.495929450296860
H9_1 H -0.823521886559686 0.726478427990946 -0.404166197988807
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            148                                                 #
# Energy:          -17760.2841563 kJ/mol                               #
# Relative energy: 11.6780042 kJ/mol                                   #
# Density:         1.442261205 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_148
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.310928109876516
_cell_length_b 8.851894525580411
_cell_length_c 9.248013397312278
_cell_angle_alpha 87.820165232012044
_cell_angle_beta 66.332728528555720
_cell_angle_gamma 109.836049648089841
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.679570075789015 0.299042086355112 0.027654736176760
H1_0 H 0.625755304002325 0.180540617046456 0.014630152147102
C1_0 C 0.710709692992260 0.423067876776755 -0.088094334839100
C5_0 C 0.705922345228733 0.323450425792743 0.163661623053385
C2_0 C 0.762125552560003 0.582304905556004 -0.057863870588103
N3_0 N 0.693143523815259 0.395822290017717 -0.224801808585063
C4_0 C 0.758309477165900 0.482819655285753 0.192629896082655
N2_0 N 0.681396272505785 0.191224733235286 0.259511627484620
H2_0 H 0.784544544542201 0.680611771647457 -0.146482259439900
C3_0 C 0.782934668654653 0.609346503576844 0.081851797723566
S1_0 S 0.656820378805593 0.224535179693307 -0.277901543667898
H4_0 H 0.775631991543184 0.503440705677118 0.301411219716984
H5_0 H 0.620243205324911 0.077513933874273 0.239971583633397
H6_0 H 0.678160258250119 0.202906509534084 0.370027882431240
H3_0 H 0.820211781892968 0.732949774594183 0.105808503806404
O1_0 O 0.499820545632827 0.086113015647474 -0.146324287019458
O2_0 O 0.632442243541797 0.242150331786628 -0.424937163801033
C6_0 C 0.867108642594368 0.184705711954508 -0.329537052076871
C7_0 C 1.031675738334683 0.285432840827250 -0.465718098718323
C11_0 C 0.868311476900631 0.059784568365310 -0.233567987301370
H7_0 H 1.030490529248841 0.382701268017928 -0.540340262571702
C8_0 C 1.199811409003522 0.260717713257563 -0.505988055403218
C10_0 C 1.037745927081719 0.035654953814244 -0.276067136651639
H11_0 H 0.739187469785259 -0.017410401811075 -0.127748692339060
H8_0 H 1.328337152111270 0.341315268096542 -0.610545486803452
C9_0 C 1.202720763953709 0.135588500441546 -0.411466160369161
H10_0 H 1.041432123138247 -0.061776196106608 -0.203411853670942
H9_0 H 1.335139224665981 0.118411410510309 -0.442361050546059
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            149                                                 #
# Energy:          -17760.2745499 kJ/mol                               #
# Relative energy: 11.6876107 kJ/mol                                   #
# Density:         1.46778595 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'2_rank_149
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 22.257160483188926
_cell_length_b 9.503657048115569
_cell_length_c 10.669375839737803
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.308425217092463
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.694865062700934 0.962252718245843 -0.437053831047888
H1_0 H -0.703198311196274 0.933347231522144 -0.345965004466558
C1_0 C -0.681715576808101 0.856364983950103 -0.520893620899833
C5_0 C -0.692828447431242 1.102726919999617 -0.464074045391624
C2_0 C -0.663625651583142 0.897396649028794 -0.640303566116712
N3_0 N -0.687696796098094 0.724865954619578 -0.472944205917852
C4_0 C -0.672467575507747 1.143841493818747 -0.581983317016485
N2_0 N -0.709106367426359 1.195662397148008 -0.375425228261087
H2_0 H -0.655704612309593 0.818906052651448 -0.711698484676314
C3_0 C -0.658698790845515 1.039990774291883 -0.667814401327640
S1_0 S -0.666568405471295 0.591201218965764 -0.551228318424840
H4_0 H -0.671037957600553 1.255131866490553 -0.604499977490148
H5_0 H -0.740095222656723 1.169908472970254 -0.309777055755894
H6_0 H -0.710150828984740 1.297814075391471 -0.404764206097383
H3_0 H -0.646021933239644 1.068944721206959 -0.762125904586882
O1_0 O -0.671497704849058 0.470103885747101 -0.467193260337693
O2_0 O -0.697220190648714 0.574968503870764 -0.673880244785185
C6_0 C -0.588642575835458 0.616069700859700 -0.582746720888947
C7_0 C -0.551903558485262 0.686197668635341 -0.495226642299684
C11_0 C -0.565573697811482 0.564961333547977 -0.694513880547659
H7_0 H -0.570393826502403 0.723740004413962 -0.407791524818527
C8_0 C -0.491673987850289 0.708437787247971 -0.521791088996245
C10_0 C -0.504980847568000 0.586180015655170 -0.719416523457751
H11_0 H -0.594813925636640 0.509444579217479 -0.760993623235325
H8_0 H -0.462533206426956 0.763038685682472 -0.454432469748113
C9_0 C -0.468337015279978 0.659557947008420 -0.633996721950969
H10_0 H -0.486405854120113 0.544547044104142 -0.805432403111154
H9_0 H -0.421179974281950 0.677424294622283 -0.653086732219525
H5_1 H -0.794109655490683 0.804453143036407 -0.274528960415794
N2_1 N -0.794859596643007 0.702260768763632 -0.303849618477481
C5_1 C -0.811672213782152 0.609823068395199 -0.215295985567785
H6_1 H -0.763435259287772 0.676388711475195 -0.368714746562779
N1_1 N -0.811028758240877 0.469514977539608 -0.242774589916079
C4_1 C -0.831955483619087 0.652118828226154 -0.097789428670229
H1_1 H -0.804693416903565 0.439896510120878 -0.334364878656916
C1_1 C -0.824683947979366 0.363944897392489 -0.158815016605962
C3_1 C -0.846553792649858 0.549066251418019 -0.011826366764499
H4_1 H -0.833087217363663 0.763631471449235 -0.076092790737351
C2_1 C -0.841867675103736 0.406265933368040 -0.038874985132386
N3_1 N -0.819389205715705 0.232773065287230 -0.207202147489843
H3_1 H -0.859828630361822 0.579754217929638 0.081768896465764
H2_1 H -0.848820950937416 0.328134599254806 0.033148617272107
S1_1 S -0.843540690192462 0.097662875643686 -0.133820465222919
O1_1 O -0.820357214959986 0.085794267661891 -0.004131626301254
O2_1 O -0.832112604459442 -0.022409930996012 -0.215546234733081
C6_1 C -0.923245913601955 0.115597884070807 -0.126999880787511
C7_1 C -0.958174210638369 0.077119998132998 -0.232131755307100
C11_1 C -0.949988002807086 0.168945693342214 -0.019739878764324
H7_1 H -0.936868347908057 0.032462058347219 -0.313786074882370
C8_1 C -1.020319042203262 0.093694502375770 -0.229907176241118
C10_1 C -1.012137345893347 0.187418728918138 -0.019448842615228
H11_1 H -0.922862201191474 0.192268425721077 0.063673280701397
H8_1 H -1.047859773778688 0.060934266866140 -0.310391660320443
C9_1 C -1.047240501723570 0.150524537770144 -0.124212685221781
H10_1 H -1.033206020462765 0.227661837274119 0.064315787538025
H9_1 H -1.095788135783563 0.163715181605514 -0.122605897444867
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            150                                                 #
# Energy:          -17760.2329843 kJ/mol                               #
# Relative energy: 11.7291762 kJ/mol                                   #
# Density:         1.414760389 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_150
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.308736433631157
_cell_length_b 10.669291696577838
_cell_length_c 9.433176037591002
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 93.780660008806677
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.178892636996725 0.598205747068071 0.453514848741890
H1_0 H -0.171385816449423 0.693567759897314 0.461221875128296
C1_0 C -0.173105727759361 0.528946281417076 0.576548970279864
C5_0 C -0.191222953852755 0.550189168464964 0.321105032097250
C2_0 C -0.178594489148260 0.398653032954891 0.563649267520114
N3_0 N -0.164023622340346 0.601886486924184 0.693881522423376
C4_0 C -0.197455674395129 0.419749127103960 0.307734394354541
N2_0 N -0.196741223443133 0.631346367979137 0.212819340071518
H2_0 H -0.174197482417787 0.341600087347897 0.658667910735050
C3_0 C -0.190664965616400 0.346676067884097 0.429160734903440
S1_0 S -0.136045442880243 0.555060211869897 0.842243076218343
H4_0 H -0.208242057838945 0.379725946008566 0.203502583401345
H5_0 H -0.185033771581090 0.724095493074906 0.224114523860494
H6_0 H -0.193575717410618 0.598803022784865 0.112200425700228
H3_0 H -0.194402896625389 0.245297834527717 0.419231189935155
O1_0 O -0.155451408675707 0.644901966048855 0.947979238094821
O2_0 O -0.144972933849188 0.423057703817455 0.875907971196181
C6_0 C -0.060693128149114 0.580536368766355 0.835395305863864
C7_0 C -0.030986227753437 0.516284731564016 0.733740509517009
C11_0 C -0.032376272911747 0.662897596898595 0.931368779108419
H7_0 H -0.053400110810604 0.450217864425647 0.661621752431561
C8_0 C 0.027815594582160 0.536680107736282 0.727352819039003
C10_0 C 0.026655049309039 0.681255509316170 0.924964245006516
H11_0 H -0.056224551702262 0.710158254504510 1.011066342362825
H8_0 H 0.051410044749686 0.486722667746915 0.648944688503913
C9_0 C 0.056562237083587 0.619183302376732 0.822691274738735
H10_0 H 0.049543680855908 0.742453265032895 1.001805776784742
H9_0 H 0.102575104517115 0.633629739743776 0.818234917230646
H3_1 H -0.310825969253080 0.737587257847759 0.464862284035149
C3_1 C -0.315595331965449 0.839279201729305 0.465181837685545
C2_1 C -0.329423163842176 0.899456395327061 0.590032745728296
C4_1 C -0.307219331502641 0.904777924025899 0.341249844200812
C1_1 C -0.334589151607654 1.030070156204764 0.590867408905200
H2_1 H -0.334292693775621 0.847480628287629 0.687252023740830
C5_1 C -0.314222606428830 1.035585142700304 0.340936193237836
H4_1 H -0.295029586490607 0.858437721342674 0.245267208175440
N1_1 N -0.327257310890346 1.091910715182013 0.464763195577912
N3_1 N -0.346575092524265 1.109344993280581 0.698080622321000
N2_1 N -0.308653708561077 1.108491730700143 0.226312869387099
H1_1 H -0.337890209620543 1.186546514829965 0.461305007745643
S1_1 S -0.361966915888524 1.061472450660348 0.850876730125651
H5_1 H -0.306011657313623 1.066124988199042 0.130170080781690
H6_1 H -0.320602036505360 1.201043699624655 0.224524461133629
O1_1 O -0.319512778668288 0.978079459681735 0.924901925070462
O2_1 O -0.374053986119508 1.175975313610659 0.931240454039416
C6_1 C -0.427983296115081 0.976861965316626 0.832081600329346
C7_1 C -0.468386271913280 1.004691028803569 0.720731534575792
C11_1 C -0.439688367502477 0.888868883716580 0.936023911701339
H7_1 H -0.458688151071401 1.074620315937921 0.641957330296379
C8_1 C -0.521154583934604 0.942637440196775 0.713116074440894
C10_1 C -0.492769258168031 0.828476873401323 0.928039858136030
H11_1 H -0.407797629399413 0.869243595739679 1.022548904316014
H8_1 H -0.552970309561178 0.964190535652583 0.626804762137694
C9_1 C -0.533384038352117 0.854739666003687 0.816521286534478
H10_1 H -0.502774927328921 0.761969972386037 1.010402305191419
H9_1 H -0.574703716516726 0.807126867443314 0.811463690644406
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            151                                                 #
# Energy:          -17760.2274665 kJ/mol                               #
# Relative energy: 11.7346941 kJ/mol                                   #
# Density:         1.46614565 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'2_rank_151
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.287965318873445
_cell_length_b 26.837498782440175
_cell_length_c 9.063227005441272
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.945228320095893
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.057315466501230 0.160178786048612 -0.139690154021670
H1_0 H -0.062975136849168 0.135241226432817 -0.227189533162692
C1_0 C 0.075805011677453 0.165580146932992 -0.076156169479628
C5_0 C -0.179777361169654 0.184771499032492 -0.095089184915296
C2_0 C 0.086980740753611 0.200822101102808 0.037104703287618
N3_0 N 0.175701188583491 0.134263016069457 -0.135629715726701
C4_0 C -0.169189766593232 0.219003596035883 0.021386143947539
N2_0 N -0.302033820074450 0.174649605569141 -0.165514685128034
H2_0 H 0.190981430380593 0.207292013225977 0.085634949312736
C3_0 C -0.035863643747667 0.226574037899328 0.083975368257389
S1_0 S 0.338850284575405 0.130783015396605 -0.085056219916947
H4_0 H -0.263473867605791 0.240298985364861 0.055091119707837
H5_0 H -0.303787342054929 0.151141423934775 -0.255056474940974
H6_0 H -0.399068603897806 0.184907163015698 -0.120032239381695
H3_0 H -0.026784166537040 0.253525815803283 0.173036885415525
O1_0 O 0.415875865131541 0.103424927796165 -0.203180773028013
O2_0 O 0.403277165509613 0.179185601105760 -0.046724624795077
C6_0 C 0.345806405247182 0.091798505104801 0.074546932527184
C7_0 C 0.462340211868405 0.059262788029887 0.086374216588538
C11_0 C 0.239781600110908 0.094538820053444 0.185693413229788
H7_0 H 0.542790879828522 0.057251694166799 -0.002025578448955
C8_0 C 0.472360906439132 0.028913782045854 0.210667272391414
C10_0 C 0.251067584210359 0.064051618569806 0.309502544185491
H11_0 H 0.148653813002559 0.119699701794698 0.176549523641315
H8_0 H 0.561847014084720 0.002974946875805 0.219371102592576
C9_0 C 0.367030838829564 0.031306741000332 0.322162339662873
H10_0 H 0.168301834808926 0.066154876168468 0.395891244398046
H9_0 H 0.374855531154263 0.007248655080575 0.418462823227907
O1_1 O -0.071225882002117 0.101395847016273 -0.395912183667171
S1_1 S -0.147061120986636 0.123196431179181 -0.522003827773695
N3_1 N -0.308447796025030 0.131209333094755 -0.464573403208292
O2_1 O -0.077813525142607 0.167549700750687 -0.587592825500945
C6_1 C -0.148056634728775 0.076604186388850 -0.661503058076312
C1_1 C -0.409251577011066 0.157237167145432 -0.539319989441517
C7_1 C -0.154210962933410 0.090568588375095 -0.809749446255667
C11_1 C -0.140934697113153 0.026508457753449 -0.620241248065989
N1_1 N -0.544366570011473 0.153839490083874 -0.474113262209344
C2_1 C -0.395539110938889 0.186517038279463 -0.666566609765735
H7_1 H -0.157016050744750 0.129799482476154 -0.839462090601139
C8_1 C -0.153648940889612 0.053571300813754 -0.917826326681083
C10_1 C -0.139781138668764 -0.010108869752119 -0.729204909727878
H11_1 H -0.133283478626007 0.016920059674978 -0.504058380176081
H1_1 H -0.553735836255931 0.131998488286532 -0.379876913237093
C5_1 C -0.664742838883669 0.176811284341596 -0.525269934340846
H2_1 H -0.290470603912721 0.191071918393444 -0.718656314294987
C3_1 C -0.516793033923866 0.210719420533878 -0.720094705135270
H8_1 H -0.157382075532772 0.063835103969373 -1.033949570541672
C9_1 C -0.146524954718633 0.003457849685241 -0.877701341423369
H10_1 H -0.131955152270687 -0.049248575426496 -0.699440546837538
C4_1 C -0.650834610470609 0.206564563567624 -0.651812919240631
N2_1 N -0.789995244578201 0.170018919731310 -0.451137296585143
H3_1 H -0.506028989300243 0.233790637628442 -0.818415726730599
H9_1 H -0.145180277160216 -0.025255488564289 -0.962373554013656
H4_1 H -0.744160684709220 0.226779005713531 -0.689983059997244
H5_1 H -0.884340715719671 0.177344637022889 -0.503000373477670
H6_1 H -0.796780572055050 0.148290561891966 -0.358451075275790
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            152                                                 #
# Energy:          -17760.1577845 kJ/mol                               #
# Relative energy: 11.8043761 kJ/mol                                   #
# Density:         1.48964798 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'1_rank_152
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.631327147297485
_cell_length_b 11.054856193208876
_cell_length_c 13.640207673775718
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 58.655027280079295
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.155248076032192 0.472672237672387 -0.590103139224801
H1_0 H -0.265338536222258 0.418652096718358 -0.569875825170166
C1_0 C -0.188987328978680 0.590645187221952 -0.551373155625103
C5_0 C 0.013563881232726 0.424086119347746 -0.658389594251158
C2_0 C -0.038177924350091 0.664429195406702 -0.583374501097392
N3_0 N -0.367770537703752 0.617494604834182 -0.484677386057235
C4_0 C 0.164954526420772 0.498036903673727 -0.690759499842343
N2_0 N 0.025572203075160 0.307596966849257 -0.690264944497402
H2_0 H -0.058711198778513 0.756987762041491 -0.552670919600633
C3_0 C 0.135546176615876 0.616488086902424 -0.651949262965057
S1_0 S -0.444223334829410 0.746555563275555 -0.487574924954452
H4_0 H 0.300308132323867 0.460947380647114 -0.744225511389884
H5_0 H 0.147659829874294 0.279295664389721 -0.757530602182822
H6_0 H -0.089057477978778 0.262888321327083 -0.672759437358623
H3_0 H 0.252767142721189 0.673551227291461 -0.676119260420830
O1_0 O -0.383759437643438 0.787609827476333 -0.604817163862319
O2_0 O -0.642569085138257 0.736836393412873 -0.410182799231928
C6_0 C -0.371751212299262 0.860482728862212 -0.427152828808540
C7_0 C -0.298228742426997 0.968201741344661 -0.487204128339597
C11_0 C -0.393380337793223 0.841461383345044 -0.319362043127926
H7_0 H -0.282746977365280 0.981370425153702 -0.570855322753516
C8_0 C -0.247677859914547 1.058585028074707 -0.437875340089037
C10_0 C -0.345946181290529 0.933436682814481 -0.270050416669647
H11_0 H -0.446643436818934 0.756094982030223 -0.274240532374141
H8_0 H -0.191578516044078 1.142788643032281 -0.484400713709125
C9_0 C -0.272943288111291 1.041701185047887 -0.329193439111846
H10_0 H -0.367892647920919 0.920578736636465 -0.184740732285219
H9_0 H -0.237601800399348 1.112847121148711 -0.289028040237560
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            153                                                 #
# Energy:          -17760.1291760 kJ/mol                               #
# Relative energy: 11.8329846 kJ/mol                                   #
# Density:         1.416452884 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_153
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.756153355684926
_cell_length_b 9.336466089943182
_cell_length_c 23.281307062113747
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.597608776101468 0.663425116827188 0.939909900975962
H1_0 H -0.692903907255335 0.657957239027667 0.934595240679265
C1_0 C -0.531060681702231 0.540331362683021 0.929191910316459
C5_0 C -0.546982820910322 0.796037099329218 0.947247017021763
C2_0 C -0.401841496237047 0.553670471104298 0.924572588675724
N3_0 N -0.603932401797859 0.421503501773950 0.925510037366107
C4_0 C -0.417288758428999 0.809152599050382 0.944108300170644
N2_0 N -0.625543751624952 0.906138564111099 0.956897371683592
H2_0 H -0.347140572457865 0.458671156654888 0.915863201233434
C3_0 C -0.347287273665729 0.687931334062513 0.931967205364889
S1_0 S -0.566046856994487 0.286914743360021 0.887781531468650
H4_0 H -0.375545338886404 0.913897115385514 0.950589405544417
H5_0 H -0.595201963132988 1.006300386248435 0.946510692168960
H6_0 H -0.719540491698257 0.894137182938961 0.949613476195538
H3_0 H -0.246722194910391 0.697778707684144 0.927964672009055
O1_0 O -0.436738775398212 0.239007164947759 0.891342852238879
O2_0 O -0.657969228393707 0.174484644511456 0.902162015228981
C6_0 C -0.594895594331740 0.338378484848432 0.815048579769575
C7_0 C -0.693155035411790 0.431717839381973 0.802782290280184
C11_0 C -0.519277742485769 0.283665629036823 0.771531626273113
H7_0 H -0.750367868374050 0.475170242414765 0.837189415430878
C8_0 C -0.715479776417745 0.470544291290204 0.745887656925609
C10_0 C -0.543039789250444 0.322942666269060 0.714761644239262
H11_0 H -0.442474101454910 0.212724696249574 0.782186361322341
H8_0 H -0.791324925423200 0.543762221447716 0.735932958394462
C9_0 C -0.640543449842264 0.416344446676153 0.701966514232234
H10_0 H -0.484330194307565 0.281134903118321 0.680550163302239
H9_0 H -0.657286230642166 0.448239841301999 0.657708724162427
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            154                                                 #
# Energy:          -17760.1285199 kJ/mol                               #
# Relative energy: 11.8336407 kJ/mol                                   #
# Density:         1.361908765 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_154
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 24.442271793867626
_cell_length_b 10.682704623034144
_cell_length_c 9.364470201860632
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 96.024256300828256
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.579249037562994 0.404580785079129 0.909074148084119
H1_0 H -0.592522349905754 0.312288281458922 0.905058368562685
C1_0 C -0.581141058703192 0.466992964718283 1.037282492159868
C5_0 C -0.563665412484323 0.457123509263698 0.786741640239908
C2_0 C -0.568018493399546 0.594612806508246 1.040205004725577
N3_0 N -0.595869713533084 0.391568613011147 1.143887983124461
C4_0 C -0.550399838180077 0.585183673250420 0.789292899889036
N2_0 N -0.561556797475800 0.383816801128492 0.671113328841077
H2_0 H -0.568162842847794 0.646206426532522 1.139891489052688
C3_0 C -0.553014865677998 0.651389201474757 0.915594778430035
S1_0 S -0.609183669837062 0.445944457940858 1.294661506334839
H4_0 H -0.537257794633552 0.627852397059173 0.693394029961725
H5_0 H -0.575208547145773 0.292730474041539 0.667068097584533
H6_0 H -0.556017735785744 0.425835379609178 0.576185096552800
H3_0 H -0.542573472010900 0.750690267258940 0.917555726662416
O1_0 O -0.624218821529289 0.336016968246129 1.377572346643825
O2_0 O -0.565991324087530 0.524054450884438 1.371330707094105
C6_0 C -0.669730132669404 0.540374007290594 1.263181891236308
C7_0 C -0.673849493521614 0.650643375249401 1.341503782636837
C11_0 C -0.713284977170960 0.499343628001201 1.165498396906726
H7_0 H -0.639429899154407 0.681415534420545 1.416205301903005
C8_0 C -0.722485790476776 0.720029416730772 1.322832319015667
C10_0 C -0.761797024450634 0.569017765395622 1.148339248161293
H11_0 H -0.709311893664662 0.413910070782728 1.104164003387147
H8_0 H -0.725885171955301 0.806129872389032 1.383510984194648
C9_0 C -0.766526530390105 0.678958332582175 1.227249732682868
H10_0 H -0.795990576239095 0.537380730820746 1.072949047370261
H9_0 H -0.804566273620833 0.732870778999909 1.214222860007878
H9_1 H -0.670481379460198 0.339846536271123 0.681020830612367
C9_1 C -0.712950226682671 0.361534176641720 0.696202246910530
C8_1 C -0.738712549761157 0.299589092552741 0.802012401312625
C10_1 C -0.741745055468783 0.450076058139508 0.607861535164696
C7_1 C -0.793795961024032 0.323738192720868 0.818381604345906
H8_1 H -0.715784773620522 0.231507664970074 0.870755393882401
C11_1 C -0.796546544182885 0.476114818011656 0.624197212250177
H10_1 H -0.721536493021266 0.498887306945998 0.525908159115078
C6_1 C -0.822276217616054 0.411631872359430 0.728869654097090
H7_1 H -0.814644829864895 0.274954693048207 0.899164203907645
H11_1 H -0.819118199143575 0.545125987637319 0.555657378917676
S1_1 S -0.892949644430496 0.442012983308296 0.745134924113798
N3_1 N -0.925245901413096 0.398510843775386 0.598018892651942
O1_1 O -0.909237382917585 0.353864562466368 0.854347751596792
O2_1 O -0.897289806882423 0.574604136733691 0.781475018843895
C1_1 C -0.931008946407527 0.470036348271025 0.477305655407139
N1_1 N -0.939955412086018 0.400208369630690 0.353516375037877
C2_1 C -0.929967072610215 0.600262344967869 0.462127966266026
H1_1 H -0.934712047382573 0.304549302552235 0.362802734415775
C5_1 C -0.948003304297785 0.448629342412026 0.218147212629505
H2_1 H -0.923724495384786 0.657948461949951 0.557567065904896
C3_1 C -0.937112902238617 0.652305350281020 0.324832473356334
C4_1 C -0.946241154599422 0.579084860112796 0.202409660391748
N2_1 N -0.957595349667196 0.367860506619872 0.108058287472258
H3_1 H -0.935374966701524 0.753612630859467 0.314142599286027
H4_1 H -0.952303677960686 0.618907451004608 0.095129837912880
H5_1 H -0.949013928497556 0.273854941240848 0.122480952894169
H6_1 H -0.948908336189275 0.398387069878405 0.009641507855185
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            155                                                 #
# Energy:          -17760.1225100 kJ/mol                               #
# Relative energy: 11.8396506 kJ/mol                                   #
# Density:         1.382484062 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_155
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.594066962166760
_cell_length_b 10.805446482705289
_cell_length_c 9.455024150078835
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 83.594978090116726
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.419016251227798 0.092230874106682 0.913448535971120
H1_0 H -0.406086849978992 0.184287436377445 0.907001409975917
C1_0 C -0.415953288410755 0.033059444417725 1.041572885601224
C5_0 C -0.434949160718088 0.037907112573949 0.793714691036703
C2_0 C -0.427956857874781 -0.094020818589712 1.046899353312461
N3_0 N -0.401294932683728 0.110770923585993 1.144511880041908
C4_0 C -0.447467876982549 -0.089288008914936 0.798964330478407
N2_0 N -0.437985275047200 0.109204529318228 0.678344435854504
H2_0 H -0.426772006295364 -0.143695707558602 1.146213443367443
C3_0 C -0.443448080976738 -0.152576463800881 0.925095763877496
S1_0 S -0.388751925978353 0.063913958253084 1.297572210065261
H4_0 H -0.461220902116716 -0.133882170998393 0.705756945441918
H5_0 H -0.445138964197559 0.067837654069758 0.585178695783133
H6_0 H -0.424434405177181 0.199438843422625 0.673397372626061
H3_0 H -0.453372683113783 -0.251220207514471 0.929061041444029
O1_0 O -0.373797480356597 0.176363105718970 1.373605949467950
O2_0 O -0.434203877558939 -0.010796453119236 1.375659693895991
C6_0 C -0.325672999883047 -0.028606336128995 1.277317573235732
C7_0 C -0.279165176608026 0.009229355738132 1.182483506785289
C11_0 C -0.322253754165831 -0.132535695409450 1.363550606707375
H7_0 H -0.282270192051951 0.091897607274792 1.117957450398795
C8_0 C -0.228823930036497 -0.059229553454587 1.174012973289695
C10_0 C -0.271612135170534 -0.200257364522893 1.354045710180805
H11_0 H -0.358757644368802 -0.159452752682278 1.437519668294649
H8_0 H -0.192020230833009 -0.030654813346896 1.101509711213157
C9_0 C -0.225017821628443 -0.164085957245161 1.259097857610035
H10_0 H -0.268703492065019 -0.280904402430593 1.421956405469798
H9_0 H -0.185524511582265 -0.217091948212224 1.250997009700884
H10_1 H -0.304798528211606 0.024043326008657 0.811049671991117
C10_1 C -0.271422036405770 0.061146860839035 0.733850001070043
C11_1 C -0.214478283152192 0.045075880180688 0.755067439344720
C9_1 C -0.285545087812904 0.124300013283108 0.613633161751419
C6_1 C -0.171928794768342 0.093097075646949 0.655399073830581
H11_1 H -0.202935170753747 -0.004251185286246 0.848141410025955
C8_1 C -0.242749381464937 0.171611157077646 0.514733911350023
H9_1 H -0.329845761584418 0.136788987488299 0.595641652807763
S1_1 S -0.099664493488899 0.060754165538767 0.679077983551767
C7_1 C -0.185444031708452 0.156536834939217 0.535058043143639
H8_1 H -0.254130788916474 0.219748969391243 0.420746299975799
N3_1 N -0.092206139799355 0.105667495702815 0.835174842596562
O1_1 O -0.064151672122709 0.144504191414791 0.581829563115801
O2_1 O -0.090453929699839 -0.070745783098550 0.648633626891143
H7_1 H -0.151886556605853 0.193203792450228 0.458078714557346
C1_1 C -0.082793559233601 0.031796647722663 0.946198650981517
N1_1 N -0.071655104390114 0.098983283178960 1.063526967221833
C2_1 C -0.082352795836443 -0.097376410478583 0.958949439148389
H1_1 H -0.071267826351343 0.194364413282231 1.055172160160821
C5_1 C -0.057894884701660 0.050057946965746 1.188252789113209
H2_1 H -0.090527184192468 -0.153876947838053 0.868908114994361
C3_1 C -0.068958290956116 -0.149965392012162 1.085970267217434
C4_1 C -0.056642702289948 -0.079240838008609 1.201140237857138
N2_1 N -0.045140632963005 0.129854011911416 1.288499814234996
H3_1 H -0.068152156078190 -0.250333436573168 1.094681076945711
H4_1 H -0.045340084686800 -0.120344587299901 1.299027852870682
H5_1 H -0.055003302089251 0.221824322049603 1.282696068788265
H6_1 H -0.041803395951927 0.098844164883371 1.388835341199887
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            156                                                 #
# Energy:          -17760.0816591 kJ/mol                               #
# Relative energy: 11.8805015 kJ/mol                                   #
# Density:         1.406104528 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_156
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.652084301287612
_cell_length_b 10.927988086213789
_cell_length_c 11.557756690870296
_cell_angle_alpha 103.495962537434082
_cell_angle_beta 91.468339020596915
_cell_angle_gamma 83.417944931347535
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.056385769787555 0.048141585207001 0.358400657601438
H1_0 H 0.056222684039591 -0.043125911386903 0.368423706244284
C1_0 C -0.069080215790355 0.112360069769689 0.335024939489962
C5_0 C 0.182759569628221 0.094646216923763 0.365422062287232
C2_0 C -0.064848910512283 0.234313579110588 0.316834808348796
N3_0 N -0.178788419492166 0.044507939682506 0.332107023986923
C4_0 C 0.186826999032590 0.216718436924777 0.346896299785159
N2_0 N 0.295162665414757 0.021550090889357 0.391453557329920
H2_0 H -0.160849759587667 0.288824544770649 0.299440734858923
C3_0 C 0.062693325176108 0.284163528049072 0.323472093267459
S1_0 S -0.335003069845836 0.098073276148638 0.308315474126658
H4_0 H 0.285685324402119 0.256479305667893 0.353986311867867
H5_0 H 0.392048130616806 0.045152398632862 0.378948383570977
H6_0 H 0.292213827926181 -0.072679667278682 0.388389248353642
H3_0 H 0.066474077083260 0.379721069660283 0.311295004290422
O1_0 O -0.419111648218206 -0.004334609838499 0.317191473554357
O2_0 O -0.384660646703068 0.222315048560207 0.382023838643097
C6_0 C -0.346806064442480 0.110059783536870 0.157076365862316
C7_0 C -0.298699751890407 0.005245613940274 0.067134712574456
C11_0 C -0.406839015974849 0.222612045758220 0.130479671937758
H7_0 H -0.252599262147145 -0.081853401540174 0.089865689950784
C8_0 C -0.311547646760341 0.013818911478642 -0.051034835751155
C10_0 C -0.419083746881320 0.229969352572911 0.011696279804537
H11_0 H -0.442008145413709 0.303158103646155 0.202287143886699
H8_0 H -0.275008865785298 -0.067371885821036 -0.121911113769092
C9_0 C -0.371644975513558 0.126063725826571 -0.078721862585300
H10_0 H -0.463530175973238 0.318034742959123 -0.010083887132314
H9_0 H -0.380014055316397 0.132915876582577 -0.171027425623166
O2_1 O 0.102632052695871 -0.211277484016691 0.369185682468489
S1_1 S 0.207100092836468 -0.320670251047858 0.322369502665604
N3_1 N 0.351886359284659 -0.263365957565293 0.333730820597783
O1_1 O 0.198334363721227 -0.431595481275070 0.371096033262013
C6_1 C 0.175726763544656 -0.367868865693934 0.166436559169948
C1_1 C 0.477373992039518 -0.328305460189312 0.346368432173785
C7_1 C 0.238018080991386 -0.485798157402902 0.103462675631845
C11_1 C 0.094322059849647 -0.286591399877758 0.108287422288906
N1_1 N 0.587212912719898 -0.259501098626744 0.340628391838725
C2_1 C 0.510602701558722 -0.449528453399788 0.366933018645572
H7_1 H 0.299354462077061 -0.548849581665411 0.150479119920328
C8_1 C 0.218697467839158 -0.521631553282447 -0.019197645354150
C10_1 C 0.075071872524961 -0.323916473731739 -0.014332787298222
H11_1 H 0.046277642978245 -0.195494148517455 0.158660836286363
H1_1 H 0.565609488364687 -0.169764321887254 0.326527115764327
C5_1 C 0.724208405072166 -0.299525905724495 0.356681307100881
H2_1 H 0.427360802769633 -0.505778295138572 0.374354523705483
C3_1 C 0.649093891051892 -0.490965017921574 0.387563324181024
H8_1 H 0.265726246564856 -0.613552207064057 -0.069160799286131
C9_1 C 0.137333052634144 -0.440882909185020 -0.077978756502347
H10_1 H 0.011988035442795 -0.261004857223675 -0.060436020058602
C4_1 C 0.756786370625802 -0.418436850955548 0.383268540477363
N2_1 N 0.818796947562845 -0.223225908452717 0.344039593689434
H3_1 H 0.671832963172906 -0.582552170350071 0.409830253916055
H9_1 H 0.122707976548184 -0.470090642868498 -0.173704090985574
H4_1 H 0.864090523495403 -0.448990701172388 0.402975537375825
H5_1 H 0.921520306789207 -0.245797150261746 0.361595843073397
H6_1 H 0.793082775674479 -0.130643694888142 0.339908170885997
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            157                                                 #
# Energy:          -17760.0671323 kJ/mol                               #
# Relative energy: 11.8950283 kJ/mol                                   #
# Density:         1.459322965 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_157
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 8.293187222323775
_cell_length_b 9.173667930088156
_cell_length_c 15.063063735820670
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 98.058906130737384
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.465276219725192 0.718086171116034 -0.618904765115507
H1_0 H -0.519553252597008 0.715000784889363 -0.561086445850658
C1_0 C -0.398931327340804 0.590674317361592 -0.645366839596517
C5_0 C -0.465833822729980 0.847434898726905 -0.663376192742212
C2_0 C -0.329798189378576 0.594039539447871 -0.724750332359950
N3_0 N -0.409846508310423 0.478332981313428 -0.587111235784649
C4_0 C -0.398022264764431 0.851293894029883 -0.743640015726190
N2_0 N -0.532174681472675 0.964244137871820 -0.627954794519837
H2_0 H -0.275721849159979 0.496984651619410 -0.749051183625835
C3_0 C -0.331333673582986 0.724377789714775 -0.772647719232167
S1_0 S -0.335053098940575 0.322911598536482 -0.601545962509110
H4_0 H -0.399844031946213 0.952828444108255 -0.780701299967818
H5_0 H -0.511007742014873 1.063477244085681 -0.654198515517570
H6_0 H -0.555497208709576 0.963513876147486 -0.563232665973507
H3_0 H -0.277380801882377 0.725901264674113 -0.834546657053877
O1_0 O -0.370665746493035 0.232518329112758 -0.525940033319983
O2_0 O -0.386772449913234 0.253715636490903 -0.689500481823027
C6_0 C -0.119978527019706 0.340284353456618 -0.588536680157953
C7_0 C -0.044298989078278 0.429376213375381 -0.519696664031585
C11_0 C -0.030591444242995 0.261396210506306 -0.643843779969235
H7_0 H -0.117154623123387 0.492251615471394 -0.478632605709787
C8_0 C 0.124758932124435 0.437759201509271 -0.505879348340032
C10_0 C 0.138999665377298 0.270915849325300 -0.629436987379161
H11_0 H -0.092337050641400 0.196263549346607 -0.698595767087910
H8_0 H 0.186248218542063 0.508499156648182 -0.453925542925117
C9_0 C 0.215917463062336 0.358579722362509 -0.560530973805982
H10_0 H 0.209973895582299 0.213266022971201 -0.674019456068160
H9_0 H 0.347501149772927 0.370516937965609 -0.551761748301135
C9_1 C -0.850811271101160 0.628505519766327 -0.737867894191615
C8_1 C -0.903873163975037 0.749345170112640 -0.693711907934812
C10_1 C -0.808809929855281 0.642772432110685 -0.823911078311717
H9_1 H -0.843167519853395 0.522602856876254 -0.705197775225923
C7_1 C -0.915458469630995 0.885099067891108 -0.735602509168308
H8_1 H -0.937155362001795 0.737588706219978 -0.626721845704625
C11_1 C -0.818978434419327 0.778159509909191 -0.866186273126057
H10_1 H -0.770031689831976 0.548220184288566 -0.859010848287687
C6_1 C -0.872156390262359 0.898566564028230 -0.821532512376309
H7_1 H -0.959464980913074 0.979410036572349 -0.702556874958849
H11_1 H -0.788334449182246 0.789393395332206 -0.933685679384446
S1_1 S -0.893379701681065 1.069228193540893 -0.877932182574310
N3_1 N -0.719046624759428 1.143016505779650 -0.847981106864639
O1_1 O -1.026510748843771 1.146918790988905 -0.842483758582799
O2_1 O -0.925420080266927 1.038191399701314 -0.974871633301942
C1_1 C -0.664878406373181 1.248613902456305 -0.898814555737965
N1_1 N -0.500298909896106 1.279846153227288 -0.876748468959551
C2_1 C -0.750002813724189 1.328525612343775 -0.970156502347577
H1_1 H -0.445057985204954 1.239923242479927 -0.816385887356604
C5_1 C -0.414175782136640 1.371702254497066 -0.924077132169783
H2_1 H -0.879847988657492 1.312567395011609 -0.988283759394391
C3_1 C -0.666569968670907 1.428631803080822 -1.016072762439848
C4_1 C -0.499510244038867 1.449554757884840 -0.995610845850757
N2_1 N -0.251847524019196 1.385040439053208 -0.898337233022180
H3_1 H -0.735277456019860 1.491244943002473 -1.070190966738037
H4_1 H -0.432553876813076 1.521272279200861 -1.034455324719263
H5_1 H -0.185473600703384 1.300319019438095 -0.867829006842310
H6_1 H -0.190029047566394 1.447810938920300 -0.938695637575035
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            158                                                 #
# Energy:          -17759.9224144 kJ/mol                               #
# Relative energy: 12.0397462 kJ/mol                                   #
# Density:         1.370538334 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_158
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.971904534532904
_cell_length_b 10.711596527622953
_cell_length_c 9.410436564076164
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.637284352697435
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.573885262888470 0.595442485831466 0.803003740483224
H1_0 H -0.585784188873172 0.688442713024968 0.803048653082806
C1_0 C -0.575800501163186 0.533600193263968 0.931412251028657
C5_0 C -0.562880629665449 0.539805099920975 0.675440732721178
C2_0 C -0.565600531679927 0.405011154483007 0.930068551875999
N3_0 N -0.588581684257785 0.609768260673829 1.042827709690190
C4_0 C -0.554600873475622 0.410016725115658 0.673160908533654
N2_0 N -0.560205043111681 0.612183504914055 0.558826065259841
H2_0 H -0.565148352769426 0.354439374528472 1.029831447496266
C3_0 C -0.555671274313346 0.345196232329115 0.800496937718562
S1_0 S -0.606577127385282 0.554174944240104 1.193086424967003
H4_0 H -0.545944388836521 0.364895645999551 0.572077868761586
H5_0 H -0.560003036118758 0.569351496572304 0.462247677049766
H6_0 H -0.570965362210467 0.705180395233558 0.560137078148737
H3_0 H -0.548446062838884 0.244688652944168 0.799333958735324
O1_0 O -0.566602582039327 0.468650450132259 1.260407429182172
O2_0 O -0.620493751717567 0.663692095641024 1.281658644254385
C6_0 C -0.669672415616112 0.467308777512503 1.168486645495433
C7_0 C -0.678533764413912 0.359237534107146 1.248747123372781
C11_0 C -0.710127567282932 0.510660985268556 1.074155664494034
H7_0 H -0.646290815912675 0.325997213849447 1.320160331001395
C8_0 C -0.728849428483377 0.294786907320783 1.235640771619100
C10_0 C -0.760335257820108 0.445747798331769 1.062192502626600
H11_0 H -0.702522350478784 0.594127612558889 1.011070591148017
H8_0 H -0.735884356353607 0.210407434133286 1.297762210319805
C9_0 C -0.769835593385287 0.338322716957063 1.143191063021978
H10_0 H -0.792109052935246 0.479305873737133 0.989289526955480
H9_0 H -0.809228707591751 0.288307584311520 1.134253016194818
H9_1 H -0.667386683639193 0.665074634926335 0.606232890271668
C9_1 C -0.710740750574621 0.642901958554905 0.629428824091954
C8_1 C -0.739094972740651 0.707401443147499 0.736513832956960
C10_1 C -0.738011673157479 0.551185059858506 0.550421588981133
C7_1 C -0.795258780545289 0.682409175657710 0.763673555637437
H8_1 H -0.717295496958001 0.777897255957411 0.798003614451450
C11_1 C -0.793893208552239 0.524285777902962 0.577522079311952
H10_1 H -0.715783734308466 0.500607816117836 0.467248935116035
C6_1 C -0.822195278353605 0.591142156249744 0.683549075535805
H7_1 H -0.818066202876920 0.732714715999662 0.846008423222237
H11_1 H -0.815313851223844 0.452688585697182 0.516483754560683
S1_1 S -0.894079867628939 0.558875436543481 0.714277191317803
N3_1 N -0.925455345432922 0.601892119487744 0.575015275123904
O1_1 O -0.898172211786078 0.426458947798895 0.750914482978868
O2_1 O -0.912347964989752 0.645922378612176 0.826758570298263
C1_1 C -0.930344217933804 0.530257487057704 0.456498665809267
N1_1 N -0.940016537957294 0.599464593095807 0.335897270349806
C2_1 C -0.927908633766056 0.400485156176204 0.440877878464201
H1_1 H -0.936045316642244 0.695155696704493 0.343865232659242
C5_1 C -0.947515696413167 0.550972892254407 0.203363325231334
H2_1 H -0.921269684972149 0.343120481650535 0.534030311414554
C3_1 C -0.934566163246029 0.348387828509496 0.306205315191870
C4_1 C -0.944418362946322 0.421005320321279 0.187025687510873
N2_1 N -0.957949928409929 0.631138269563260 0.096701960483769
H3_1 H -0.931984539368301 0.247446809716568 0.294986308113237
H4_1 H -0.950154225539055 0.381054828584050 0.081976654081094
H5_1 H -0.949340472849858 0.601067249822811 -0.004012388674400
H6_1 H -0.950013387606759 0.725134334304586 0.108487836966547
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            159                                                 #
# Energy:          -17759.9091528 kJ/mol                               #
# Relative energy: 12.0530078 kJ/mol                                   #
# Density:         1.45197311 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'2_rank_159
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 24.004849379872010
_cell_length_b 9.875417937469132
_cell_length_c 9.632235172937945
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.724313290605650
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.412549027612045 0.413350636939605 -0.404051693491836
H1_0 H -0.393593387214608 0.318616424307409 -0.394867116520494
C1_0 C -0.415666051789318 0.471238204338892 -0.534462790696429
C5_0 C -0.430727548393215 0.473086557876629 -0.286367290229944
C2_0 C -0.437894429436954 0.601963827212908 -0.546051813945367
N3_0 N -0.396226267719419 0.389436935010145 -0.635108324821762
C4_0 C -0.454367783506748 0.602811041271754 -0.298704213458731
N2_0 N -0.424753625066387 0.405111434058497 -0.165678844582928
H2_0 H -0.441500595369544 0.649401915267598 -0.647533238299350
C3_0 C -0.457275473458016 0.664852586330934 -0.427843200759589
S1_0 S -0.382537975895453 0.445843854552208 -0.784778727896896
H4_0 H -0.471346085094071 0.649291552388546 -0.207878345461611
H5_0 H -0.432948316860029 0.452671107345026 -0.075082078971363
H6_0 H -0.409772317296402 0.307585641073581 -0.158289900747974
H3_0 H -0.475425796262693 0.765729779877148 -0.436478133795533
O1_0 O -0.359769908403474 0.329501200949933 -0.859649339735078
O2_0 O -0.428503588920671 0.516034544154290 -0.861654756682416
C6_0 C -0.326102686609952 0.561796958077707 -0.759660338991799
C7_0 C -0.325758681218066 0.683445953698167 -0.833247957089973
C11_0 C -0.280746503109065 0.522578627968599 -0.672399893921792
H7_0 H -0.361472624117116 0.711797848026408 -0.900601536947913
C8_0 C -0.278896425595467 0.766965465625636 -0.819415612659310
C10_0 C -0.233932494894550 0.605754866676967 -0.661069365121812
H11_0 H -0.281951153107705 0.427327214032575 -0.615845028071470
H8_0 H -0.278262400569773 0.862382737751447 -0.875820125740419
C9_0 C -0.233037279970013 0.727719224343282 -0.734375584176050
H10_0 H -0.197993438665180 0.575391787638809 -0.595228257271000
H9_0 H -0.196505440791712 0.792820039869867 -0.723641371376289
H9_1 H -0.308333373223111 0.382711236157211 -0.191770168087060
C9_1 C -0.263597893625363 0.379446008924081 -0.167917826434540
C8_1 C -0.230175025127671 0.290467316858801 -0.239750280413627
C10_1 C -0.239912007852341 0.462252900031949 -0.063426468408052
C7_1 C -0.172982966440177 0.283122172739852 -0.206813719556444
H8_1 H -0.248826150238137 0.225503737604108 -0.320565496801577
C11_1 C -0.182719779303580 0.457272722110451 -0.031398787242312
H10_1 H -0.265969636021348 0.530911192670385 -0.006617935900436
C6_1 C -0.149434094491877 0.368261933960900 -0.104230532640055
H7_1 H -0.146918584034883 0.211129098672971 -0.259623940450251
H11_1 H -0.163962542057606 0.520377453868885 0.050848855276014
S1_1 S -0.075713848273025 0.369093423812772 -0.062731203432441
N3_1 N -0.050903057970341 0.231225308888826 -0.119203969088661
O1_1 O -0.050846581192692 0.476383257507374 -0.145745177445887
O2_1 O -0.070743405669767 0.389409125420684 0.087974818249295
C1_1 C -0.066715325392518 0.108836646517354 -0.070614181583374
N1_1 N -0.046864877292143 -0.001131989123882 -0.142185901784092
C2_1 C -0.100172440411893 0.081449244812475 0.040596254923004
H1_1 H -0.025751398778897 0.018351968648074 -0.229940084223255
C5_1 C -0.057952710102008 -0.133395853977466 -0.110840447770106
H2_1 H -0.114542012009940 0.164814907728428 0.101936674106467
C3_1 C -0.111732644082742 -0.052052823594564 0.075571784891077
C4_1 C -0.091453946077627 -0.160090322323566 0.002021967715754
N2_1 N -0.037807256269737 -0.231902255308077 -0.189176765963842
H3_1 H -0.136533290138720 -0.070859481588109 0.165295790179531
H4_1 H -0.098781320705334 -0.264640113151107 0.030855882487876
H5_1 H -0.043662043650624 -0.329419699159509 -0.157598739088328
H6_1 H -0.006088374423942 -0.219172083107961 -0.256344838615910
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            160                                                 #
# Energy:          -17759.8782481 kJ/mol                               #
# Relative energy: 12.0839125 kJ/mol                                   #
# Density:         1.374992422 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_160
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 24.012291780494433
_cell_length_b 10.774029507657875
_cell_length_c 9.438281672966081
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 99.467385487501758
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.920200116516584 0.902791914702654 0.953258919175047
H1_0 H -0.906729420169378 0.811201297984676 0.957922001626174
C1_0 C -0.918863233963542 0.963232002948696 1.082669345844817
C5_0 C -0.934044149958100 0.957249749175755 0.821311608765513
C2_0 C -0.931882313121715 1.090029482100128 1.077738435656230
N3_0 N -0.904413468411242 0.887446507349554 1.198093280449542
C4_0 C -0.947075060709733 1.084541938963233 0.816323215916917
N2_0 N -0.934310641648012 0.886815645160773 0.703967585817947
H2_0 H -0.932413796641417 1.139872257859939 1.177321960485666
C3_0 C -0.945644867405151 1.148345331129995 0.944304098173573
S1_0 S -0.887324862747680 0.941566437695314 1.356486095790147
H4_0 H -0.958992387538675 1.128695547999623 0.712393824863708
H5_0 H -0.921236580618498 0.795747946624617 0.708457579476654
H6_0 H -0.938839894949849 0.929848585942918 0.606680116291848
H3_0 H -0.956133328726093 1.246947418034636 0.940153710522251
O1_0 O -0.929945852717565 1.020310677620316 1.408262075274012
O2_0 O -0.870454226468155 0.832806802619748 1.448404230709905
C6_0 C -0.825804852754770 1.035094901917700 1.355435779044204
C7_0 C -0.821969791744276 1.151548254194643 1.421224658762525
C11_0 C -0.782144745727024 0.989630369079348 1.288356970648578
H7_0 H -0.856490004056608 1.185374259384790 1.472156459163865
C8_0 C -0.773747165556420 1.223648776746115 1.419619062614132
C10_0 C -0.734138036849369 1.062270358131884 1.287757759431463
H11_0 H -0.785876547493767 0.898781714361562 1.237295325441406
H8_0 H -0.770658871523159 1.314836764689972 1.470110236073350
C9_0 C -0.729950191418944 1.179330340303042 1.352834322265888
H10_0 H -0.699867861180245 1.027607874523339 1.236028005752397
H9_0 H -0.692460042816879 1.235900532791763 1.351316991969298
H9_1 H -0.825239810200292 0.846657836968378 0.859426537543884
C9_1 C -0.781616314618176 0.865608415615368 0.850466265742438
C8_1 C -0.768800081801305 0.943420066725522 0.741922213121935
C10_1 C -0.738673697466248 0.809117244522127 0.946157959112611
C7_1 C -0.712773531783822 0.964100481287063 0.727723642759087
H8_1 H -0.802561662700857 0.986552320722738 0.667235513203828
C11_1 C -0.682272644434309 0.829785508506556 0.933826397978487
H10_1 H -0.749114489869510 0.747560130085419 1.029480538561596
C6_1 C -0.669979316649019 0.906518266262011 0.823883023111430
H7_1 H -0.702395577278314 1.023727862306776 0.642541253673342
H11_1 H -0.648610445876450 0.786384634613822 1.008819321749036
S1_1 S -0.598782288047637 0.940387795384939 0.807662235619613
N3_1 N -0.591836842534664 0.895137849085770 0.652125383638095
O1_1 O -0.590353968017511 1.072534450093066 0.838642865131852
O2_1 O -0.562919028544428 0.857199737338500 0.909388645175343
C1_1 C -0.582228400820633 0.968727227640235 0.541971599096895
N1_1 N -0.570652634139407 0.900807193250148 0.426894491773252
C2_1 C -0.581710193810535 1.098107801896079 0.528652379163781
H1_1 H -0.569812943944793 0.805284030231151 0.436100042437323
C5_1 C -0.556963277306598 0.949248949667935 0.303593992742158
H2_1 H -0.590261498919623 1.155197454556563 0.616958704499671
C3_1 C -0.568335263368334 1.150173485275615 0.403133322589297
C4_1 C -0.556045917408187 1.078793977843256 0.289805496856813
N2_1 N -0.543822415690953 0.868732027659784 0.205898723959759
H3_1 H -0.567483944009274 1.250735496890891 0.393858198469759
H4_1 H -0.544683238493692 1.119684236646912 0.193287697227982
H5_1 H -0.540821664446561 0.899500266142569 0.105488032262115
H6_1 H -0.553852643733360 0.776676304075896 0.210704018112167
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            161                                                 #
# Energy:          -17759.8773577 kJ/mol                               #
# Relative energy: 12.0848028 kJ/mol                                   #
# Density:         1.408705142 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_161
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c a'
_symmetry_Int_Tables_number 54
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z
3 -x,y,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z
7 x,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 21.751238655913291
_cell_length_b 11.674944704410526
_cell_length_c 9.257422302495458
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.671376922021621 0.859250019261169 0.010377026689356
H1_0 H -0.717407674225480 0.835761092198094 0.014134680808071
C1_0 C -0.643072428763868 0.850628451736671 -0.122109004783389
C5_0 C -0.641593162950752 0.875124304750760 0.138396987390366
C2_0 C -0.578946523550474 0.860298930590520 -0.125550736939170
N3_0 N -0.683439211388408 0.831716916253629 -0.232143143814634
C4_0 C -0.577140091528471 0.886073436672633 0.135372960009890
N2_0 N -0.675175959242348 0.876852252228117 0.259622054617515
H2_0 H -0.555346605237955 0.855256991160093 -0.228480403725941
C3_0 C -0.547074749409927 0.877054135081806 0.003927632386753
S1_0 S -0.660939166460894 0.773816965256988 -0.377917109253143
H4_0 H -0.552955827250463 0.900585325367241 0.236317613795857
H5_0 H -0.721518158041585 0.860255854537189 0.259664874090992
H6_0 H -0.652969132135393 0.874141336813828 0.356563285532042
H3_0 H -0.497063402839221 0.883164944749263 0.000430460196352
O1_0 O -0.716658715275628 0.756393365125128 -0.465983496253980
O2_0 O -0.611028505939230 0.833095646617433 -0.455678011932315
C6_0 C -0.634140947785049 0.634387605342001 -0.331914326541069
C7_0 C -0.671615063336478 0.565767546305019 -0.244833991179375
C11_0 C -0.578790982670199 0.593707365809433 -0.387513963398343
H7_0 H -0.714080149586683 0.600546696286486 -0.200960245377982
C8_0 C -0.653651611951485 0.453785259795149 -0.215362206917798
C10_0 C -0.561511017734178 0.481047254567650 -0.358111771066752
H11_0 H -0.550226200389484 0.649898652031527 -0.452912690322827
H8_0 H -0.681970825563904 0.399234391504124 -0.147007665880103
C9_0 C -0.598798568422628 0.411420425512698 -0.272839244312698
H10_0 H -0.518454187406035 0.447989224135768 -0.400744633867858
H9_0 H -0.584888519234932 0.323719126349959 -0.250127564663755
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            162                                                 #
# Energy:          -17759.8342458 kJ/mol                               #
# Relative energy: 12.1279148 kJ/mol                                   #
# Density:         1.435193656 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_162
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 13.379238826798289
_cell_length_b 9.566092337825085
_cell_length_c 9.209598245395391
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 78.186102381259516
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.824192909544608 0.913312066729515 0.347678016524952
H1_0 H -0.782012848133666 0.821503862036823 0.329181191336158
C1_0 C -0.829856706056669 0.976934982993347 0.483727463244723
C5_0 C -0.868963792154671 0.963310506480211 0.237473238505554
C2_0 C -0.884989544881118 1.102081444628897 0.508989157467387
N3_0 N -0.779850792714996 0.904023762971459 0.573276592436951
C4_0 C -0.925238032364340 1.087764877830017 0.263655107681636
N2_0 N -0.857243254077435 0.890119031760909 0.110438099854631
H2_0 H -0.893851495982524 1.152152689229418 0.616248528760250
C3_0 C -0.931855965781628 1.154897358420919 0.398805695186031
S1_0 S -0.760598669513395 0.961741523738994 0.727985217792718
H4_0 H -0.965381185028959 1.125054486993800 0.180114272558999
H5_0 H -0.814804819917105 0.799773057096437 0.094951669821383
H6_0 H -0.868080505743629 0.940616361429055 0.017020758659915
H3_0 H -0.975849845034235 1.251240097711181 0.418801232484948
O1_0 O -0.850914204852073 1.026696329444382 0.822661202085057
O2_0 O -0.717093465062189 0.842990850288072 0.795718562602400
C6_0 C -0.663351415027279 1.091251075320794 0.686760912507910
C7_0 C -0.561346760149971 1.050636152480777 0.669834613192752
C11_0 C -0.689408084558468 1.229815501530342 0.663426341565125
H7_0 H -0.542630902379067 0.942367552438203 0.687940652429352
C8_0 C -0.484712293163807 1.149993330294024 0.628013515106890
C10_0 C -0.611961312267570 1.327576091168289 0.618680680692022
H11_0 H -0.768883722846103 1.261498004582814 0.681226086540056
H8_0 H -0.404884844340906 1.119827213973702 0.613526074356555
C9_0 C -0.509771695394276 1.287619240449886 0.600089983382614
H10_0 H -0.631969177041615 1.435286370167225 0.598851105442030
H9_0 H -0.448906121456372 1.363281964598836 0.565071480775404
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            163                                                 #
# Energy:          -17759.8036808 kJ/mol                               #
# Relative energy: 12.1584797 kJ/mol                                   #
# Density:         1.459002591 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_163
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 9.687958328099324
_cell_length_b 10.204329675240979
_cell_length_c 22.960227936851073
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.010849033371791 0.359775562858598 0.949879257377824
H1_0 H 0.036117793567662 0.268418036495498 0.965003018519534
C1_0 C 0.118615630707451 0.440041498820226 0.933062730694839
C5_0 C -0.125622847858147 0.389424563723171 0.942366813335770
C2_0 C 0.084757326960014 0.557311855378457 0.905194549958746
N3_0 N 0.245075241862251 0.391486465442258 0.946620067297208
C4_0 C -0.159278334184207 0.507201042322453 0.913861436365945
N2_0 N -0.221348998400459 0.304254264123933 0.960550225608134
H2_0 H 0.166671045858142 0.624413845553363 0.893697050442704
C3_0 C -0.053581219124494 0.588401523532244 0.895605286694962
S1_0 S 0.382659515952787 0.449623585436917 0.919134355162378
H4_0 H -0.267368030401178 0.532691340869767 0.908668266540500
H5_0 H -0.321718361763448 0.333907690003670 0.956546578863673
H6_0 H -0.203291133513243 0.233299187039894 0.991436393322482
H3_0 H -0.078369091929821 0.680949538192756 0.874504551921701
O1_0 O 0.400365772550161 0.592394849611966 0.922324486861889
O2_0 O 0.494755381701415 0.372213275153522 0.945031250822411
C6_0 C 0.378382689378717 0.411096724401712 0.842873132150612
C7_0 C 0.290509453933762 0.314057836861597 0.821291678910251
C11_0 C 0.469373081204364 0.477447893561395 0.805904135511188
H7_0 H 0.217990849697373 0.264817365341143 0.850138875162154
C8_0 C 0.296041008893128 0.281431932062479 0.762275812216095
C10_0 C 0.473923507857433 0.444427349905638 0.747062792682933
H11_0 H 0.535276062621337 0.554552279642252 0.823207467029242
H8_0 H 0.227238335818093 0.205954538303742 0.745422890250557
C9_0 C 0.387884983729014 0.345959889650837 0.725299219316244
H10_0 H 0.544587219443893 0.495508987616337 0.718036376503603
H9_0 H 0.391639588247281 0.321021044069102 0.679229479311172
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            164                                                 #
# Energy:          -17759.7940627 kJ/mol                               #
# Relative energy: 12.1680979 kJ/mol                                   #
# Density:         1.44666944 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'1_rank_164
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.265482558051046
_cell_length_b 8.140086818111151
_cell_length_c 11.743577791348820
_cell_angle_alpha 82.798225660274241
_cell_angle_beta 75.870196706957515
_cell_angle_gamma 81.780609342479735
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.478385670592575 0.398789139355045 0.879922529097977
H1_0 H 0.565068243867592 0.485949071207572 0.898750048444460
C1_0 C 0.285404063905307 0.457232303867764 0.843840459707487
C5_0 C 0.564699505285071 0.234868789961653 0.888571813067423
C2_0 C 0.190400736533514 0.343546866551255 0.797236882133794
N3_0 N 0.216909527927613 0.620268350861370 0.860406600616353
C4_0 C 0.468810984629174 0.120140365937517 0.842241887229869
N2_0 N 0.736462605339599 0.194234408212632 0.939680793297279
H2_0 H 0.037906470976415 0.383305431903685 0.768605691523272
C3_0 C 0.284878242665460 0.177542810368067 0.796589005453834
S1_0 S -0.006975515051519 0.711186239435552 0.828693259785652
H4_0 H 0.534796746160531 -0.010640295471600 0.848151507609049
H5_0 H 0.809577601716654 0.074184244144919 0.939776651033818
H6_0 H 0.767314394604814 0.268436005686022 0.997005342482755
H3_0 H 0.204560841564342 0.088178244965831 0.764857476577340
O1_0 O -0.199408895711947 0.617857000000082 0.872576937643303
O2_0 O -0.033690280791024 0.878641771594630 0.867407827233235
C6_0 C 0.037210561812084 0.736295132977545 0.671664255894271
C7_0 C 0.230084969821362 0.799151721016563 0.604499070127705
C11_0 C -0.122209447628549 0.696597260804134 0.618150589360280
H7_0 H 0.353582831183113 0.827682845936484 0.647897380730203
C8_0 C 0.261658451469398 0.823841319883011 0.482286138016040
C10_0 C -0.088657162562920 0.721558321235317 0.495615859100267
H11_0 H -0.269660960621011 0.645937686589454 0.672265541169496
H8_0 H 0.410717176440492 0.873039521013859 0.428774396013431
C9_0 C 0.102302525232675 0.785622529533046 0.427896761638072
H10_0 H -0.211230390721507 0.689210140633323 0.453138310737409
H9_0 H 0.128504591029329 0.806512333316091 0.332339521353284
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            165                                                 #
# Energy:          -17759.7572535 kJ/mol                               #
# Relative energy: 12.2049071 kJ/mol                                   #
# Density:         1.449828515 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_165
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 9.783750814564241
_cell_length_b 10.526742448996593
_cell_length_c 22.178541552888419
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.019019721468869 0.362006559802979 0.048213302626347
H1_0 H 0.004109590615235 0.282139122225712 0.022511332580570
C1_0 C -0.094634802192295 0.427778829806298 0.068110697071137
C5_0 C 0.151238810336359 0.397678260034860 0.059460981965348
C2_0 C -0.071750971802605 0.537538072859405 0.101928300959069
N3_0 N -0.215293008262036 0.375140373491388 0.051143802307339
C4_0 C 0.173637637571115 0.509023631609738 0.093284232227250
N2_0 N 0.252192997412801 0.324353442613647 0.039049534679656
H2_0 H -0.158533100755692 0.593295347461894 0.116356005701104
C3_0 C 0.061908343186196 0.576973252103810 0.113526662320667
S1_0 S -0.357291629444643 0.418863489490009 0.079150190587423
H4_0 H 0.278111046922074 0.540264209254554 0.100681650792119
H5_0 H 0.239343518434003 0.253497068530059 0.007569016669227
H6_0 H 0.350993627021280 0.353760625904961 0.044711293452843
H3_0 H 0.077625794753279 0.664930418140227 0.138434446446479
O1_0 O -0.386588596561961 0.555248740011115 0.079630832104014
O2_0 O -0.460075959405034 0.339907493560929 0.048040152328445
C6_0 C -0.356836958504053 0.369788483156773 0.156616768073986
C7_0 C -0.450402336159345 0.426621126511352 0.195919968064639
C11_0 C -0.269296258231368 0.273866651358272 0.176601458799153
H7_0 H -0.516180475095366 0.502823886533239 0.179863470241808
C8_0 C -0.457674886424042 0.385289476961406 0.255488634706795
C10_0 C -0.277568030336925 0.232934297907079 0.236408603264736
H11_0 H -0.196228014432061 0.230884150465898 0.145671752750414
H8_0 H -0.530259116636746 0.429112785669847 0.286273654488406
C9_0 C -0.371670099159765 0.288177668964159 0.275716517528897
H10_0 H -0.209713852047863 0.157724358046707 0.251973718528215
H9_0 H -0.377722190470681 0.256553880879425 0.322410985506551
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            166                                                 #
# Energy:          -17759.6835180 kJ/mol                               #
# Relative energy: 12.2786425 kJ/mol                                   #
# Density:         1.381826758 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_166
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.749952026997654
_cell_length_b 11.092710874190347
_cell_length_c 11.483493041289291
_cell_angle_alpha 104.459684462164233
_cell_angle_beta 85.187385115299847
_cell_angle_gamma 90.494104242948268
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.469870978199562 0.083641585013337 0.656713357868742
H1_0 H 0.479441172591210 0.177555609451022 0.663102745634847
C1_0 C 0.587723122710175 0.014742313543274 0.655097068639645
C5_0 C 0.340827416503039 0.035371522926882 0.643621098574552
C2_0 C 0.572193559760277 -0.113641037757065 0.641535139383116
N3_0 N 0.703150880122782 0.084570898346653 0.663031089464890
C4_0 C 0.325758869995422 -0.093436046096379 0.629343265346453
N2_0 N 0.236555304952536 0.113620382965318 0.646195105469670
H2_0 H 0.663061891821878 -0.171183623835635 0.635085365097365
C3_0 C 0.441618153823950 -0.165304161191041 0.628169272913639
S1_0 S 0.850574393636703 0.036995996159418 0.683519619591387
H4_0 H 0.224798296050629 -0.133855510711593 0.615011997312439
H5_0 H 0.140136986318759 0.080562475356506 0.630606270268496
H6_0 H 0.248596940314005 0.205753855778308 0.646373586493444
H3_0 H 0.430828672230074 -0.265736820793191 0.613716953503732
O1_0 O 0.878320246957293 -0.096711970124643 0.639498846487644
O2_0 O 0.949443538593828 0.117709848399736 0.635521641487753
C6_0 C 0.860498055998718 0.075500880835940 0.842762445002192
C7_0 C 0.930478425806708 0.181669370302582 0.898955748668166
C11_0 C 0.795739289425599 -0.001479721348484 0.909757855877451
H7_0 H 0.980250353072785 0.240193860221074 0.845194002003682
C8_0 C 0.936460542952149 0.210508290714000 1.023707788449972
C10_0 C 0.801542109409130 0.028839515055273 1.034504152484016
H11_0 H 0.743221134107477 -0.084852559659216 0.864335777047626
H8_0 H 0.990688560502081 0.293069001829459 1.068638661135736
C9_0 C 0.872244536844545 0.134298901060900 1.091211102529727
H10_0 H 0.752494388263218 -0.030698712242210 1.087753060956990
H9_0 H 0.877832275755098 0.156311752177197 1.188420629756874
O1_1 O 0.447809041708085 0.342290142676695 0.659166498568800
S1_1 S 0.347953870018304 0.446554868281552 0.678743277495147
N3_1 N 0.202510512703855 0.381143369928265 0.659171517548075
O2_1 O 0.382004211130392 0.537641789252356 0.608759215657565
C6_1 C 0.347562577022919 0.525811185241218 0.834545855315159
C1_1 C 0.086453130581742 0.447194078381017 0.657210793385608
C7_1 C 0.411396846606794 0.641056968397593 0.866831343232554
C11_1 C 0.289875198196826 0.468389924359532 0.922172609648280
N1_1 N -0.029197705500489 0.374563145141822 0.639485708596377
C2_1 C 0.068762667862057 0.575143863667492 0.669719869782890
H7_1 H 0.454150555104006 0.684548707864402 0.797040318029624
C8_1 C 0.418600182003198 0.698913972249653 0.988731462438427
C10_1 C 0.297432003605259 0.527259854240805 1.043676303553723
H11_1 H 0.240576378538606 0.378386041054662 0.894943663464452
H1_1 H -0.018486874871417 0.280312564926709 0.630948205624844
C5_1 C -0.157567328651864 0.417836075364866 0.629800340078174
H2_1 H 0.157827830724434 0.634751544460517 0.680748092491833
C3_1 C -0.061511714771504 0.622186410705774 0.661730076831792
H8_1 H 0.467273991739115 0.789328262866375 1.014928749151143
C9_1 C 0.362142814650662 0.642169151538588 1.076922052089406
H10_1 H 0.253592248946205 0.483136979811261 1.112854014574459
C4_1 C -0.175216221888655 0.546056094440249 0.642028775996905
N2_1 N -0.258840740259024 0.334831995237331 0.607270527426079
H3_1 H -0.073986839503445 0.721443820535967 0.669001310632067
H9_1 H 0.367628221888886 0.687756863748834 1.171871947324872
H4_1 H -0.276021131126046 0.581029318005471 0.631624727392094
H5_1 H -0.357442066774994 0.365900441182880 0.610021415766749
H6_1 H -0.250058964025723 0.245755611302681 0.616846162637067
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            167                                                 #
# Energy:          -17759.5013935 kJ/mol                               #
# Relative energy: 12.4607670 kJ/mol                                   #
# Density:         1.442351779 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_167
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 8.326863590610605
_cell_length_b 9.267784297406598
_cell_length_c 15.392082348025449
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 75.123270342384174
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.507220866642784 0.184958913701146 -0.117581140346829
H1_0 H -0.468540386756939 0.180589564477081 -0.058947336867172
C1_0 C -0.567320117827112 0.059719915853252 -0.145484320000637
C5_0 C -0.496784822703950 0.314219277479825 -0.160796143649354
C2_0 C -0.617077755171944 0.065155780735177 -0.225551417973875
N3_0 N -0.571232670651598 -0.052458667507169 -0.087407641511762
C4_0 C -0.543196334593253 0.319926741901055 -0.241972303641923
N2_0 N -0.440543949140918 0.429539889370678 -0.123430940274234
H2_0 H -0.669696409701192 -0.028717928614402 -0.250233750594615
C3_0 C -0.602187920395446 0.195149489217291 -0.272704167016593
S1_0 S -0.635116194216735 -0.207165130444560 -0.106132140837415
H4_0 H -0.531838535568590 0.421070198352343 -0.278507376541083
H5_0 H -0.436379266573377 0.428102800158518 -0.057637959125462
H6_0 H -0.460516885986440 0.528089392735960 -0.147782829694932
H3_0 H -0.640336784146579 0.198628775876901 -0.335197697037815
O1_0 O -0.557919328315048 -0.269252100576867 -0.195409405465905
O2_0 O -0.615063235732218 -0.300123667000629 -0.031843336029878
C6_0 C -0.853289706058884 -0.197965429053530 -0.093467188893235
C7_0 C -0.947330607340518 -0.105558742965701 -0.028109678056578
C11_0 C -0.927715876027508 -0.288443779933633 -0.144207906661627
H7_0 H -0.885974136670148 -0.033985274357622 0.009353837998279
C8_0 C -1.119429733910022 -0.105081081545813 -0.012865856358592
C10_0 C -1.100243018527161 -0.286283042154687 -0.128682652578067
H11_0 H -0.851245195047242 -0.357305104585267 -0.195711856453941
H8_0 H -1.194314166491178 -0.031865701373987 0.036497985419709
C9_0 C -1.195396819047265 -0.195332698083008 -0.063121103128677
H10_0 H -1.160364357532381 -0.351902252602953 -0.169810139002759
H9_0 H -1.329089329234064 -0.190763764163342 -0.053667461983532
H10_1 H -0.117239606658560 0.206497131696511 -0.111412978205311
C10_1 C -0.071592998430380 0.204394234923962 -0.184308159622906
C11_1 C -0.055437001401241 0.072987955085291 -0.229378613709504
C9_1 C -0.030724613621565 0.332487642552988 -0.232701140455075
C6_1 C 0.004230242693640 0.070928874155051 -0.322785020086273
H11_1 H -0.089082385643765 -0.027293453672596 -0.192780025064287
C8_1 C 0.025910392490960 0.329826274896501 -0.326163959670247
H9_1 H -0.044653147926770 0.434799689937617 -0.196995392161663
S1_1 S 0.025234277260465 -0.098015560533560 -0.379214584185170
C7_1 C 0.044768158308606 0.198284262619549 -0.371860457685744
H8_1 H 0.056231483455479 0.429393115528585 -0.364380097808084
N3_1 N 0.185683681831879 -0.161930531794665 -0.353128444360752
O1_1 O 0.053594935869502 -0.068031334524809 -0.476154977566755
O2_1 O -0.125801253377595 -0.182005033482032 -0.339461457359719
H7_1 H 0.089829429533689 0.195618118295091 -0.444674666630896
C1_1 C 0.273764310825337 -0.270920985107070 -0.400533994233227
N1_1 N 0.421477571957246 -0.299661718816510 -0.377693589339475
C2_1 C 0.239214531227202 -0.355292421735246 -0.469405919904005
H1_1 H 0.437467660355157 -0.250852751595596 -0.320545883730203
C5_1 C 0.539434719730862 -0.395305774968475 -0.421950273621215
H2_1 H 0.124223071706912 -0.339018640841769 -0.488583558093196
C3_1 C 0.354720183702426 -0.456824185417211 -0.513255767920872
C4_1 C 0.505329327712789 -0.476853252445237 -0.491683099100601
N2_1 N 0.680544345119974 -0.409354656082806 -0.394784648449621
H3_1 H 0.326497197636658 -0.520501615700814 -0.567015297047019
H4_1 H 0.599363557474816 -0.550455159512487 -0.528578545181279
H5_1 H 0.770587794785620 -0.473818461088036 -0.433834177533192
H6_1 H 0.723393381063139 -0.326886340968285 -0.362637019907838
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            168                                                 #
# Energy:          -17759.4508190 kJ/mol                               #
# Relative energy: 12.5113416 kJ/mol                                   #
# Density:         1.413622428 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_168
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 13.596123052046813
_cell_length_b 18.994633286278638
_cell_length_c 9.145755907437485
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 82.684066313459567
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.696580824907415 0.071314773524546 -0.041948215054743
H1_0 H -0.676735180157478 0.018392730782721 -0.046046201947937
C1_0 C -0.730263707964422 0.097110869044792 -0.166975757609857
C5_0 C -0.705010726299674 0.104900158382114 0.090535040924843
C2_0 C -0.776268404566912 0.163309791429439 -0.157123608665704
N3_0 N -0.713840904708537 0.052160898465227 -0.282772945937751
C4_0 C -0.749899131188222 0.171670169066838 0.100801012581394
N2_0 N -0.670536699482554 0.072002093141036 0.203827457104439
H2_0 H -0.802968831095428 0.185240706130512 -0.254182281894625
C3_0 C -0.784889813371816 0.199474396768468 -0.023157541265138
S1_0 S -0.776146288770429 0.057161800065267 -0.417986244297184
H4_0 H -0.757397100500927 0.199085698905110 0.205765517293071
H5_0 H -0.651925464991152 0.019455527876702 0.196204625029776
H6_0 H -0.695338478796223 0.090102310099003 0.307054001512699
H3_0 H -0.818451488004244 0.251684854048900 -0.015743080061361
O1_0 O -0.769590475877289 0.124337279037129 -0.499431620467141
O2_0 O -0.746419396430810 -0.004473665745515 -0.510619726801317
C6_0 C -0.902752937489317 0.045043660977227 -0.345332631568952
C7_0 C -0.975644188534404 0.085768796221653 -0.399071905349138
C11_0 C -0.926993103700676 -0.006711685237427 -0.238145180153664
H7_0 H -0.954118513735107 0.125696372014376 -0.482244074842191
C8_0 C -1.074767264600057 0.074141828357273 -0.345115906455620
C10_0 C -1.026503610063177 -0.017858026822081 -0.184990865215135
H11_0 H -0.868417044840071 -0.036950540470204 -0.196501128299602
H8_0 H -1.132719091487206 0.105039689736814 -0.386266560607841
C9_0 C -1.100000183681665 0.022461501483723 -0.238581244327097
H10_0 H -1.046638866665489 -0.057685999606143 -0.100747726516014
H9_0 H -1.177643181354662 0.014211432917887 -0.197509593780287
O2_1 O -0.692579335152987 -0.070953720858778 -0.042904408027754
S1_1 S -0.640575183319390 -0.123684917680368 0.037392560645296
N3_1 N -0.622747098230434 -0.086531468188066 0.188266807656157
O1_1 O -0.551480042895733 -0.153868259384317 -0.047348256905563
C6_1 C -0.728426440478415 -0.193047997737509 0.080302672397381
C1_1 C -0.566499619116500 -0.116137335147800 0.285196202573085
C7_1 C -0.698479807845760 -0.257410329938920 0.134351357862654
C11_1 C -0.827274841638402 -0.181548275363146 0.060039100526829
N1_1 N -0.580886871437043 -0.084712964418641 0.421852787555509
C2_1 C -0.498596569635362 -0.171785676752261 0.266091670533968
H7_1 H -0.621396286481799 -0.266411429386584 0.148663999980271
C8_1 C -0.768542359274587 -0.310439250082587 0.168400698069521
C10_1 C -0.896663744395054 -0.235010580188531 0.094057297864739
H11_1 H -0.848932315610141 -0.131184475104222 0.017862327529686
H1_1 H -0.637831543425481 -0.048142657415768 0.439616432423848
C5_1 C -0.534014186878130 -0.103460979022046 0.539033483740152
H2_1 H -0.482994820743588 -0.196437230738685 0.158785477816494
C3_1 C -0.451287246156685 -0.193110558355912 0.385189945316173
H8_1 H -0.745411659624131 -0.360504322047089 0.210832986345675
C9_1 C -0.867480550046717 -0.299342717342549 0.148334423325711
H10_1 H -0.973702408288950 -0.225989986066081 0.077966467130543
C4_1 C -0.467058342665277 -0.159919972799179 0.521048951909198
N2_1 N -0.554733834835228 -0.066828247352068 0.665323982912347
H3_1 H -0.399636534189484 -0.237063362821796 0.371209345665249
H9_1 H -0.921660700828930 -0.341167056039957 0.174886064163154
H4_1 H -0.428795173659668 -0.175766796870228 0.612819435892874
H5_1 H -0.535409378905222 -0.088967373025307 0.759007002322563
H6_1 H -0.610719461528099 -0.030276465000541 0.679028634521185
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            169                                                 #
# Energy:          -17759.4420209 kJ/mol                               #
# Relative energy: 12.5201397 kJ/mol                                   #
# Density:         1.426920497 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_169
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 23.531696384035026
_cell_length_b 10.683030217448257
_cell_length_c 9.232121932942031
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.064404214878547 0.850243506498750 0.132790319231947
H1_0 H -0.071564410043288 0.945704331457692 0.138509872399734
C1_0 C -0.074736869133404 0.781652112043336 0.256255079106511
C5_0 C -0.053218672120711 0.800870654861503 -0.000283808295650
C2_0 C -0.076437900546448 0.651291950468758 0.241866650787477
N3_0 N -0.080450366306684 0.854127564104431 0.376561856983151
C4_0 C -0.052392097331550 0.670095060647697 -0.013746439236818
N2_0 N -0.043690007914682 0.881538712054905 -0.109910029562511
H2_0 H -0.085338383066259 0.595017376905921 0.336821978184300
C3_0 C -0.065253278873838 0.597875544966760 0.106956865708182
S1_0 S -0.118217971814554 0.813745706918058 0.511336724126677
H4_0 H -0.043012032374503 0.628673267097089 -0.118528985770393
H5_0 H -0.051571318783556 0.850181558285927 -0.212177297536250
H6_0 H -0.054251043963469 0.974913479008160 -0.098280871484453
H3_0 H -0.067025510710926 0.496389496972829 0.095858088486950
O1_0 O -0.113909342001654 0.683158577282976 0.557887764525760
O2_0 O -0.105196921066868 0.905948424997933 0.626148736191935
C6_0 C -0.190007407679005 0.841481873263728 0.457430324346348
C7_0 C -0.202207913500422 0.941212763140586 0.364219210584540
C11_0 C -0.232954007762571 0.764480902142788 0.511572891184387
H7_0 H -0.168254009295153 0.999632354349090 0.321292733702483
C8_0 C -0.258506261761044 0.963551654853918 0.324968961111622
C10_0 C -0.289110058252152 0.788276612913031 0.471767245962973
H11_0 H -0.222350976272785 0.686693042485716 0.582546298637640
H8_0 H -0.268437305480067 1.040548244847856 0.251881887316826
C9_0 C -0.301874024950427 0.887217843290426 0.378542476308624
H10_0 H -0.322835991299493 0.728302060654265 0.512981982108076
H9_0 H -0.345625091801905 0.903828745751815 0.345928953281817
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            170                                                 #
# Energy:          -17759.4391155 kJ/mol                               #
# Relative energy: 12.5230450 kJ/mol                                   #
# Density:         1.398537413 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_170
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 24.035702289427761
_cell_length_b 10.876098589754090
_cell_length_c 9.261389171356713
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 77.977945145601083
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.184062874017198 0.160277529892661 0.783938718358471
H1_0 H -0.174145491504545 0.067246620704213 0.774264982408349
C1_0 C -0.177602418631244 0.216034861323359 0.912869323238161
C5_0 C -0.192736905243551 0.220451707692814 0.661593259141694
C2_0 C -0.180707416447094 0.344683846512811 0.918402405009705
N3_0 N -0.168394348104608 0.134106448378899 1.016454073984092
C4_0 C -0.196868003558954 0.349369037457549 0.667421783240494
N2_0 N -0.196144973042743 0.152886643412759 0.541912143323095
H2_0 H -0.176623839776838 0.391425362668406 1.019035696908866
C3_0 C -0.190397315976052 0.408934715959182 0.795456183218884
S1_0 S -0.140599482727360 0.176090685985716 1.149783152879190
H4_0 H -0.204803973114205 0.398556736256450 0.571718773032138
H5_0 H -0.185086327143688 0.061621686097831 0.535753015420090
H6_0 H -0.191643629219801 0.197738207069586 0.443350479033887
H3_0 H -0.192777967165127 0.509058311883094 0.799548941174423
O1_0 O -0.168644938879998 0.279289683336592 1.239508085213270
O2_0 O -0.135652614056048 0.063958666781264 1.235513244203680
C6_0 C -0.069481174299422 0.221353273267145 1.072075976348592
C7_0 C -0.048278689745703 0.332155967502260 1.113216542183588
C11_0 C -0.035154108313592 0.140213859751530 0.975132080083810
H7_0 H -0.076010424834137 0.393389680350751 1.188764034018630
C8_0 C 0.008679108712902 0.361254141181355 1.057369029077694
C10_0 C 0.021577635332703 0.170456664424834 0.920129281202880
H11_0 H -0.052842443589404 0.054479478187584 0.943919031973331
H8_0 H 0.025915596073987 0.447245130950233 1.089090590965922
C9_0 C 0.043439614191282 0.281083155692369 0.961295418745228
H10_0 H 0.048844699224359 0.107492328078595 0.845679118110145
H9_0 H 0.087738838828382 0.305234090494562 0.918405279231395
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            171                                                 #
# Energy:          -17759.4100267 kJ/mol                               #
# Relative energy: 12.5521339 kJ/mol                                   #
# Density:         1.43312741 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'1_rank_171
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 15.226534324033102
_cell_length_b 9.188870421780090
_cell_length_c 16.700893677326885
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 81.463038837365502
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.119016233444417 0.422326619689796 -0.452285999566834
H1_0 H 0.177673090702619 0.427396532506515 -0.491839797209491
C1_0 C 0.096085434474065 0.289705382422673 -0.416335664181313
C5_0 C 0.073077833377644 0.548934646567412 -0.434962242600127
C2_0 C 0.018838791887874 0.285125826965144 -0.359344816693458
N3_0 N 0.154561284379968 0.182880228215516 -0.442747598732861
C4_0 C -0.003688552911613 0.544802191415553 -0.376814961339399
N2_0 N 0.103664165269852 0.669544724925308 -0.475211183686969
H2_0 H -0.003333121525939 0.182316890059715 -0.331723093096100
C3_0 C -0.029634840296944 0.412640893152519 -0.340729798768775
S1_0 S 0.153837753147363 0.029354942733035 -0.400554174960886
H4_0 H -0.041304476925623 0.644257396067264 -0.362623633620443
H5_0 H 0.082483146770394 0.769253818821027 -0.452912172133512
H6_0 H 0.161736867970399 0.664700040242621 -0.513992915709853
H3_0 H -0.089923940287221 0.407905052632240 -0.296627992705695
O1_0 O 0.070062927648445 -0.053246457280755 -0.394761811564139
O2_0 O 0.231682271462789 -0.048758759011509 -0.443556772676513
C6_0 C 0.175693477740736 0.055056439024214 -0.299306297749249
C7_0 C 0.247559423552430 0.142290285729118 -0.286483222899165
C11_0 C 0.123705448981016 -0.015272732506981 -0.234979948091077
H7_0 H 0.286316614242915 0.198717516795676 -0.337187607060844
C8_0 C 0.267615497870282 0.157090346902349 -0.208193729786843
C10_0 C 0.144060091499178 0.000959523490575 -0.156686170747126
H11_0 H 0.067675654277914 -0.081374520808659 -0.246290041054729
H8_0 H 0.323136032335926 0.224884412805859 -0.197164754393532
C9_0 C 0.216011714590426 0.086738631177351 -0.143493031076713
H10_0 H 0.102711837210843 -0.051222322410178 -0.106005338109169
H9_0 H 0.231187596798244 0.099488496856917 -0.082285765586575
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            172                                                 #
# Energy:          -17759.4021306 kJ/mol                               #
# Relative energy: 12.5600299 kJ/mol                                   #
# Density:         1.391431167 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_172
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.086958928756832
_cell_length_b 22.540807835070495
_cell_length_c 9.530265576875308
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.128130854147969
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.270169881000660 0.585698448749947 -0.125101835418720
H1_0 H -0.362429388990223 0.590418808076514 -0.118423968504358
C1_0 C -0.202475953250780 0.577437406895064 -0.002738108868998
C5_0 C -0.224835379954795 0.587469740423514 -0.256189243747248
C2_0 C -0.077149731087145 0.572552467655658 -0.014290574060797
N3_0 N -0.271419475493500 0.574529440943243 0.111901154342274
C4_0 C -0.099329459276538 0.582633641549204 -0.268248840289423
N2_0 N -0.304034014456749 0.594679882119458 -0.364458637024398
H2_0 H -0.021297764214522 0.564764790214067 0.079513724807679
C3_0 C -0.027894193333303 0.575126511853585 -0.147112166845329
S1_0 S -0.215456514207390 0.576380165779481 0.267319928606640
H4_0 H -0.061787823209787 0.583172109172902 -0.371866003013325
H5_0 H -0.277475791836754 0.585260251715054 -0.463356741332347
H6_0 H -0.395157407481516 0.587954514139654 -0.353705526487957
H3_0 H 0.069289528554004 0.570224054328055 -0.156263328776459
O1_0 O -0.315737403787823 0.558839521757262 0.356299420270407
O2_0 O -0.102690376029542 0.544159559973879 0.294627117105943
C6_0 C -0.187341107145930 0.652463914855756 0.310421047787716
C7_0 C -0.281456746205937 0.693572387530971 0.294038813237339
C11_0 C -0.075169428052248 0.669143693664813 0.368686784255759
H7_0 H -0.368429005089442 0.679965154851712 0.247833343728677
C8_0 C -0.262700700352445 0.751795119291764 0.338473499470508
C10_0 C -0.057382351459112 0.727610389375192 0.413018663474364
H11_0 H -0.003300200948350 0.636528298887380 0.380575806255059
H8_0 H -0.335539137379030 0.784036765673769 0.326387270091260
C9_0 C -0.150962379559573 0.768690417873564 0.398687922964778
H10_0 H 0.029710123388218 0.740702526771824 0.459774540380357
H9_0 H -0.136414639555570 0.813962851131601 0.434970600234820
O2_1 O -0.518336146825783 0.611548443040294 -0.152277021045425
S1_1 S -0.619982936137928 0.607819468817694 -0.256897393723931
N3_1 N -0.565986569772314 0.576333653994932 -0.390716891370417
O1_1 O -0.730238908675442 0.582499676298297 -0.201950398437594
C6_1 C -0.653224941724219 0.682078718335260 -0.312282926444296
C1_1 C -0.634282005793440 0.568855454794371 -0.511200187862589
C7_1 C -0.765144716732215 0.707199299874610 -0.286300608684749
C11_1 C -0.565536470074447 0.713704171268045 -0.383320082177818
N1_1 N -0.567814607984960 0.562565534711212 -0.629877164649430
C2_1 C -0.760100921636434 0.566530778663620 -0.529128172138072
H7_1 H -0.832008670184049 0.681551920925238 -0.231635669848643
C8_1 C -0.789413359501367 0.765025625091641 -0.331919655023801
C10_1 C -0.591141084181818 0.771113974203005 -0.429488321635012
H11_1 H -0.478863537085453 0.693245710675407 -0.403605424924182
H1_1 H -0.474889713217379 0.562771708858842 -0.618722734252607
C5_1 C -0.615931679118702 0.556079801421924 -0.763055826713237
H2_1 H -0.814646610959456 0.567612534854929 -0.437067840863062
C3_1 C -0.811597831457939 0.559689701321570 -0.663829173618467
H8_1 H -0.876273801711170 0.785160077994444 -0.311173442074299
C9_1 C -0.703154848257942 0.796659697105370 -0.404106287904332
H10_1 H -0.525001327696628 0.796109789387224 -0.487010953896242
C4_1 C -0.742038482065022 0.555429758255339 -0.781453398972341
N2_1 N -0.540045280777764 0.549757875665415 -0.869222837533700
H3_1 H -0.909382018859719 0.556210646394325 -0.676985446735889
H9_1 H -0.723111294268013 0.841289491239111 -0.441761367279913
H4_1 H -0.781802713615079 0.549677800559429 -0.886557049205377
H5_1 H -0.573565744185819 0.555332476413919 -0.969015251213398
H6_1 H -0.448681560647175 0.556413056509416 -0.856739140415514
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            173                                                 #
# Energy:          -17759.3792626 kJ/mol                               #
# Relative energy: 12.5828980 kJ/mol                                   #
# Density:         1.426204803 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_173
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.196137931625189
_cell_length_b 9.454262357240328
_cell_length_c 10.802305713875901
_cell_angle_alpha 91.959347048761344
_cell_angle_beta 96.304655732413451
_cell_angle_gamma 112.168611167804016
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.843399738412633 0.178180949423671 0.630770167243419
H1_0 H 0.887778833310542 0.099463282025806 0.582680136764708
C1_0 C 0.636147073758493 0.119321339375096 0.682348008281686
C5_0 C 0.978530357268031 0.331253453932689 0.632162971921541
C2_0 C 0.560951436435976 0.224478253556728 0.739612414130090
N3_0 N 0.506459367200516 -0.033040982605781 0.676865028364360
C4_0 C 0.904070989527738 0.436558326258763 0.691075557574496
N2_0 N 1.174941083892624 0.371477314057101 0.578159496879519
H2_0 H 0.398374818414784 0.180225071439646 0.780454118151714
C3_0 C 0.695204228039660 0.380859812883310 0.742362296172864
S1_0 S 0.598902950582938 -0.162006420511415 0.643034398339876
H4_0 H 1.008408278620171 0.558197646074546 0.691572926162381
H5_0 H 1.275319999465596 0.485313026382031 0.577429142383491
H6_0 H 1.215349913420074 0.290486254389114 0.531703176652222
H3_0 H 0.635808765333503 0.462570470377911 0.786361997001955
O1_0 O 0.393740271386983 -0.303319615255522 0.604411817934326
O2_0 O 0.776809397140465 -0.117841557744631 0.554849658091075
C6_0 C 0.744459316037517 -0.193306574356551 0.784849037979191
C7_0 C 0.609559860676469 -0.271668072473863 0.875147873298225
C11_0 C 0.989745530748228 -0.136799393953815 0.805371826945402
H7_0 H 0.418431189911518 -0.316721469687225 0.856720711950569
C8_0 C 0.723270907130940 -0.293145218279577 0.987165091095098
C10_0 C 1.101059249672499 -0.157390140364830 0.918872587958121
H11_0 H 1.093410382456455 -0.081416761442613 0.732894677663180
H8_0 H 0.619688547596403 -0.356215659795292 1.056977680460796
C9_0 C 0.968802995654909 -0.235428366584155 1.009521011354079
H10_0 H 1.292328107894214 -0.113204597166835 0.935168498729265
H9_0 H 1.057037422477417 -0.253034214342288 1.096876431300558
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            174                                                 #
# Energy:          -17759.3762283 kJ/mol                               #
# Relative energy: 12.5859322 kJ/mol                                   #
# Density:         1.386229195 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_174
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.448394904378741
_cell_length_b 10.755721901936569
_cell_length_c 9.473581414227613
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.105607104992814
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.072646646280356 0.099290366616375 0.955643370211144
H1_0 H -0.073356990778415 0.195128396811952 0.963595623708179
C1_0 C -0.083078158923777 0.031369829717575 1.076399708571789
C5_0 C -0.058067744603006 0.050600764903189 0.827057111726812
C2_0 C -0.080874522770913 -0.098327113422786 1.063926635239535
N3_0 N -0.093682861111127 0.105076972308651 1.190091463791011
C4_0 C -0.054914938327998 -0.079131700618322 0.814358109802615
N2_0 N -0.046363809747421 0.131022437075158 0.722386268424432
H2_0 H -0.088644196964659 -0.155349452385576 1.156353675170336
C3_0 C -0.066445583176850 -0.150590153682773 0.933331392014594
S1_0 S -0.101611471794097 0.059153872652848 1.347941098525097
H4_0 H -0.042784628980844 -0.120039032290276 0.713442936515676
H5_0 H -0.057460860858955 0.222885290550976 0.730458890991990
H6_0 H -0.043150138848957 0.099236043718544 0.621418057450675
H3_0 H -0.064305052260140 -0.251329360831538 0.924636710349263
O1_0 O -0.092463670258848 -0.073028729661259 1.374828016674658
O2_0 O -0.066554078701374 0.142968987130660 1.435334726852499
C6_0 C -0.174073648542264 0.091330721582860 1.392675486258084
C7_0 C -0.188142381028923 0.153630967123648 1.517637877010409
C11_0 C -0.216202194379438 0.044392819050832 1.304559561158867
H7_0 H -0.154877237688729 0.189380792262564 1.585485272945425
C8_0 C -0.245611496155693 0.168796265668808 1.554277774979241
C10_0 C -0.273337961050292 0.060778677756817 1.341835515025693
H11_0 H -0.204201255633598 -0.004312138687689 1.207816828429518
H8_0 H -0.257441053541740 0.216174693854352 1.651985517206007
C9_0 C -0.288010194759506 0.122913421342466 1.466743965306840
H10_0 H -0.306406408192382 0.024758779733411 1.273519007323227
H9_0 H -0.332462349390682 0.135899767119510 1.497122812778286
H8_1 H -0.194937380909416 -0.000089550114576 0.961629378041023
C8_1 C -0.229842509723191 -0.036134823127737 0.899132961377783
C7_1 C -0.282152120912850 0.025491884822410 0.899906061741781
C9_1 C -0.221677111114840 -0.142999348667974 0.817262246253060
C6_1 C -0.326174291205921 -0.020810920796894 0.817169992974742
H7_1 H -0.288572874384922 0.109470721137022 0.962217959509275
C10_1 C -0.265919860426688 -0.187955204945970 0.734712860335444
H9_1 H -0.180702557462609 -0.190620241996887 0.817906256490725
S1_1 S -0.391866070166280 0.062844041565346 0.807042673481876
C11_1 C -0.318423564819955 -0.126941030381011 0.734249455037260
H10_1 H -0.259658764041029 -0.270331591118773 0.669442237759583
N3_1 N -0.409019112238728 0.111242784802626 0.960608407824407
O1_1 O -0.432914714177749 -0.021308903099699 0.739833939209856
O2_1 O -0.379286525454720 0.176099871833399 0.724454812797960
H11_1 H -0.353070018985439 -0.160792157849166 0.669794190148330
C1_1 C -0.421670829715719 0.032044448980495 1.068597565311184
N1_1 N -0.424781674502611 0.090629301339431 1.197919923626126
C2_1 C -0.430831645651621 -0.096646317467447 1.066719893806078
H1_1 H -0.413412860766530 0.183965674711565 1.200451586366992
C5_1 C -0.436092673593365 0.032677153421870 1.323260984946619
H2_1 H -0.430166245172298 -0.145213257165035 0.966425959224925
C3_1 C -0.441353966801217 -0.158779712088050 1.193896169692804
C4_1 C -0.443707575143000 -0.096785621202585 1.322209846233609
N2_1 N -0.439753485393703 0.103158551164662 1.440701483882039
H3_1 H -0.448210905734244 -0.259088011833499 1.192789635472498
H4_1 H -0.452970716201207 -0.144194389067723 1.421097843789794
H5_1 H -0.440769488733061 0.059793896994936 1.536435038030403
H6_1 H -0.428660400267595 0.195469328118482 1.440437674039994
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            175                                                 #
# Energy:          -17759.3506658 kJ/mol                               #
# Relative energy: 12.6114948 kJ/mol                                   #
# Density:         1.447956749 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_175
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 15.492540115854538
_cell_length_b 9.608300494793397
_cell_length_c 15.364704271865460
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.615537440647523 0.035118393735441 0.850469692732104
H1_0 H 0.681536955992658 0.045192003248448 0.840339747632663
C1_0 C 0.584363119486281 -0.098643257649490 0.857434058112264
C5_0 C 0.566933613368964 0.152774301028150 0.857337615165579
C2_0 C 0.496389193924226 -0.114341173659453 0.875966539488553
N3_0 N 0.646380481804104 -0.195604012956631 0.842168166447331
C4_0 C 0.478667728471129 0.137956789224443 0.874703103989380
N2_0 N 0.607798680561878 0.275903525757772 0.848238517161446
H2_0 H 0.469465542027314 -0.218114606638209 0.881082731986944
C3_0 C 0.445488565356599 0.004587430483858 0.884309200445438
S1_0 S 0.639243986288409 -0.353059244325517 0.869714564625279
H4_0 H 0.438319597645927 0.229781192536659 0.880088886580466
H5_0 H 0.575035053063646 0.367967272499689 0.848776099443375
H6_0 H 0.670819732119906 0.279690738355524 0.830557950509428
H3_0 H 0.376884044374424 -0.007403923562602 0.897873336922718
O1_0 O 0.555158508153613 -0.422076535695498 0.858293690459111
O2_0 O 0.710732461284867 -0.424840085771293 0.824659675272588
C6_0 C 0.664273697216546 -0.360675451085903 0.983195990164374
C7_0 C 0.728700612259627 -0.273730502455337 1.016505147715119
C11_0 C 0.621457647297212 -0.455949337557100 1.036621692084872
H7_0 H 0.759943587498067 -0.197293969993607 0.974788423886056
C8_0 C 0.751934765473798 -0.286030340852391 1.103745835611710
C10_0 C 0.644536013283976 -0.465777070679131 1.124240506457690
H11_0 H 0.570279371131625 -0.520814615253789 1.010227466408280
H8_0 H 0.801773265652477 -0.219104937512517 1.130730841039571
C9_0 C 0.710781065719892 -0.382760587777581 1.157238608173060
H10_0 H 0.609798972518813 -0.536741621658654 1.166940722196329
H9_0 H 0.730808017258108 -0.393802992370689 1.224647280763006
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            176                                                 #
# Energy:          -17759.3469755 kJ/mol                               #
# Relative energy: 12.6151851 kJ/mol                                   #
# Density:         1.401386117 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_176
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.754216780310472
_cell_length_b 10.638997173012960
_cell_length_c 11.875689915561820
_cell_angle_alpha 95.361983879714430
_cell_angle_beta 84.185303931950074
_cell_angle_gamma 76.155956571668753
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.418022508216621 0.698114118693180 0.190128410014456
H1_0 H 0.434818371709215 0.599378844256790 0.167952739748248
C1_0 C 0.279559482904129 0.773305776940713 0.212128343807603
C5_0 C 0.536215775859382 0.745820439307193 0.191151262079764
C2_0 C 0.260309404505789 0.907800232603187 0.240297145494100
N3_0 N 0.182071624810489 0.702453451839172 0.201629338011566
C4_0 C 0.516764475829150 0.881179881054395 0.215556208929263
N2_0 N 0.663889053257307 0.660875565454960 0.171583419687153
H2_0 H 0.153278548152690 0.970103551269192 0.256619885723698
C3_0 C 0.379070682320951 0.959167259797104 0.240375980015576
S1_0 S 0.014986963550248 0.758473525735758 0.233799809775626
H4_0 H 0.609350528648951 0.920949746439391 0.215224225478730
H5_0 H 0.754223228646750 0.693509621517831 0.169972142385884
H6_0 H 0.679827728896762 0.562251158443217 0.150384261855867
H3_0 H 0.362925718330302 1.064121301405678 0.260739423387210
O1_0 O -0.041580938287451 0.895965109858047 0.221303962430322
O2_0 O -0.048871412557698 0.665887121152294 0.169832362384016
C6_0 C -0.024178179002825 0.741521917278664 0.380993169896296
C7_0 C -0.103745784154374 0.654917271273703 0.413520661805515
C11_0 C 0.025087639684358 0.817713862871752 0.462538830242958
H7_0 H -0.140588097740053 0.595873689025984 0.349097766783989
C8_0 C -0.135376191165489 0.645624475756581 0.529262730319859
C10_0 C -0.006310966964348 0.806891176154546 0.577681270431309
H11_0 H 0.087718892048822 0.884466411566216 0.436411839054948
H8_0 H -0.196812582335767 0.577965339654243 0.555417060371087
C9_0 C -0.087357898340949 0.721577980124034 0.611052515570342
H10_0 H 0.033034273064843 0.864833175593120 0.641408777775783
H9_0 H -0.112966811926479 0.714697904713917 0.701165954805139
O2_1 O 0.526177807788837 0.418619049286005 0.123121683396174
S1_1 S 0.650097576443463 0.309690187573823 0.131301701348180
N3_1 N 0.781450534977532 0.374692645045285 0.128044980176244
O1_1 O 0.666982015941572 0.193103334570004 0.050621831091151
C6_1 C 0.621939647591489 0.263905312215575 0.271060842223479
C1_1 C 0.919905169739091 0.306445541453939 0.106959690417678
C7_1 C 0.689465232139974 0.138477065698112 0.292114538605028
C11_1 C 0.533393627818219 0.353307958713720 0.357790408679667
N1_1 N 1.013858393219638 0.385171814684570 0.111691545946483
C2_1 C 0.979444996316976 0.172014796008768 0.081964572944948
H7_1 H 0.758474116131827 0.069116725219645 0.224699467053545
C8_1 C 0.667169745595728 0.102233195589673 0.401067782591321
C10_1 C 0.511845178264874 0.315816548211228 0.466261567033823
H11_1 H 0.480013058451248 0.449995514928963 0.339557102260498
H1_1 H 0.972672971033025 0.484022779565441 0.132355975659254
C5_1 C 1.159037351999372 0.341315698605081 0.092100804554974
H2_1 H 0.910389373400769 0.106434339115936 0.077165540659159
C3_1 C 1.127042653690092 0.124743322006747 0.060591937237001
H8_1 H 0.719602672646941 0.004345737617965 0.417442728367962
C9_1 C 0.578125347913970 0.190368801039288 0.487967964430986
H10_1 H 0.441569642516370 0.384322619965626 0.533869986449886
C4_1 C 1.218192193473196 0.206528703134086 0.064619041967607
N2_1 N 1.236652673159944 0.428931799137527 0.100903300585598
H3_1 H 1.172802253747258 0.020120011073816 0.040654742577123
H9_1 H 0.559493282354358 0.160859693482810 0.572312112101554
H4_1 H 1.333211444582434 0.169642592263800 0.048050130574420
H5_1 H 1.194998432890808 0.526143013653735 0.129101491259558
H6_1 H 1.344908815144803 0.398153017370894 0.094188696644608
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            177                                                 #
# Energy:          -17759.3365255 kJ/mol                               #
# Relative energy: 12.6256351 kJ/mol                                   #
# Density:         1.439727955 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_177
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 21.340954101129658
_cell_length_b 10.494214936568412
_cell_length_c 17.417792782797822
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 143.866153294326637
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.088188305039718 0.158621103259790 0.055253869177486
H1_0 H 0.132021508305029 0.210313164388839 0.137798345846998
C1_0 C 0.142038356952371 0.062993048419749 0.070213443591930
C5_0 C -0.018273963303612 0.183381031767109 -0.057952177606735
C2_0 C 0.083604004120388 -0.010514960388395 -0.039993370828738
N3_0 N 0.246162727840365 0.055694353229592 0.192740408701832
C4_0 C -0.076808340753658 0.107952773340081 -0.167515559350772
N2_0 N -0.060852676240291 0.276010385720599 -0.057263004528000
H2_0 H 0.122424308395931 -0.087616005423820 -0.031981406546281
C3_0 C -0.024721556227813 0.013206288749439 -0.156550096380128
S1_0 S 0.321654715170484 -0.051522510299941 0.232052328356003
H4_0 H -0.161667932196546 0.123917261395713 -0.257293840241564
H5_0 H -0.135713024993040 0.306113514952387 -0.144776646677667
H6_0 H -0.012480308627811 0.344989268968559 0.013767752662256
H3_0 H -0.070305421203975 -0.045364366684426 -0.241486935403414
O1_0 O 0.426400170050841 -0.029852163425514 0.369979303686854
O2_0 O 0.282403726560441 -0.183206136202391 0.201923378484239
C6_0 C 0.334286771360668 -0.019307721289331 0.144419588092158
C7_0 C 0.345698264679465 0.106817195742558 0.131422343556274
C11_0 C 0.336721417047471 -0.119698777871639 0.094411748674936
H7_0 H 0.344805951736172 0.184182409896623 0.172074282439084
C8_0 C 0.359179468273654 0.132194081175566 0.066851374408046
C10_0 C 0.349238657992145 -0.093286892966248 0.028835247514386
H11_0 H 0.328339217745508 -0.217011476575572 0.106754935558326
H8_0 H 0.369027146607169 0.230428415652246 0.057699552046118
C9_0 C 0.360625079075274 0.032469275994839 0.015206060907747
H10_0 H 0.349409762538569 -0.170998349179719 -0.012342920831562
H9_0 H 0.372235503149393 0.051679004723240 -0.034123570274856
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            178                                                 #
# Energy:          -17759.2400509 kJ/mol                               #
# Relative energy: 12.7221097 kJ/mol                                   #
# Density:         1.402027057 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_178
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.692511094689630
_cell_length_b 9.498631753998731
_cell_length_c 23.256901094640284
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.900752912923189 0.333639963071539 0.433479560691411
H1_0 H -0.805502754652451 0.338008667721737 0.425800930520345
C1_0 C -0.968050011378592 0.456165763729906 0.426212055632880
C5_0 C -0.951957429843901 0.204591804169329 0.444108995938353
C2_0 C -1.098554813179603 0.446054402889148 0.429564983428686
N3_0 N -0.894672901218415 0.571168900419081 0.417899718297641
C4_0 C -1.082462904397081 0.194697028968831 0.448047691418957
N2_0 N -0.873528818517218 0.094536843189188 0.450611933607904
H2_0 H -1.153773378718767 0.540760756885554 0.424355441445999
C3_0 C -1.153344441022573 0.315512206287270 0.440137738798415
S1_0 S -0.938401442922215 0.708567712745636 0.384629418809564
H4_0 H -1.124468640824476 0.092975900860728 0.457206478038269
H5_0 H -0.908047700285050 -0.003691965242911 0.442945442148123
H6_0 H -0.780235360379383 0.102663651788828 0.439810652399580
H3_0 H -1.254911928221611 0.308275182096374 0.441967648692471
O1_0 O -1.071650982745415 0.743222364616147 0.388261738905729
O2_0 O -0.853102622805424 0.822109164024402 0.403094981639867
C6_0 C -0.903100339070013 0.674531321759386 0.311018943483430
C7_0 C -0.807450437445705 0.748522296972680 0.283446558054140
C11_0 C -0.971514619908377 0.570410537700718 0.282264165002067
H7_0 H -0.755983767482960 0.829716247199430 0.306464566871867
C8_0 C -0.779527047525024 0.716972645129387 0.226241840329574
C10_0 C -0.942240970632355 0.539468289384570 0.225316970264124
H11_0 H -1.046844361226528 0.514467893481401 0.303953698851383
H8_0 H -0.705268578993083 0.773385354355449 0.204052460646798
C9_0 C -0.845935967690108 0.611968849775576 0.197518130206049
H10_0 H -0.994727830047568 0.458642787387224 0.202575377784223
H9_0 H -0.822960960595761 0.586848003358436 0.153150797699143
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            179                                                 #
# Energy:          -17759.1735905 kJ/mol                               #
# Relative energy: 12.7885701 kJ/mol                                   #
# Density:         1.421093267 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_179
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.751360911475208
_cell_length_b 23.724215011822338
_cell_length_c 9.141948515615265
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.988688294057596
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.344941610730133 0.319152779777572 -0.725252476674276
H1_0 H -0.438563088816033 0.330019376668243 -0.718867850475325
C1_0 C -0.286345771871162 0.327298249953260 -0.859960385171295
C5_0 C -0.285815286753923 0.310332923979360 -0.597718991410856
C2_0 C -0.155974685929936 0.325487965161281 -0.866301881134815
N3_0 N -0.367553564342065 0.337367992728349 -0.967539787364621
C4_0 C -0.155044938119738 0.307274842131950 -0.604001156420922
N2_0 N -0.355579616163950 0.306649591869154 -0.473532983080840
H2_0 H -0.106815890324065 0.331779275867020 -0.970594232872486
C3_0 C -0.092799522352848 0.315919024258101 -0.737571703944717
S1_0 S -0.323365944220122 0.366904201210468 -1.116348471842475
H4_0 H -0.106606662408022 0.299914932396402 -0.503557402971441
H5_0 H -0.311174400003908 0.310546416663965 -0.377210242099337
H6_0 H -0.448956964474653 0.316197044846397 -0.471783373654655
H3_0 H 0.008670120917988 0.315943449090779 -0.741010774848133
O1_0 O -0.222240771336462 0.338175681348544 -1.199965735429573
O2_0 O -0.437237986215551 0.375057374092139 -1.199182215161170
C6_0 C -0.270568046287649 0.435633998859311 -1.070145484635938
C7_0 C -0.161617667978976 0.457375869036250 -1.135379497880998
C11_0 C -0.344148070740059 0.467503001667832 -0.971682744721310
H7_0 H -0.106265699765409 0.431477230957625 -1.211234804957108
C8_0 C -0.126458319275826 0.512337423219573 -1.101591712662143
C10_0 C -0.307880228307075 0.522298451129852 -0.938839939428705
H11_0 H -0.428498915797251 0.449386027419887 -0.921799666100962
H8_0 H -0.041304552786326 0.530003912119350 -1.150431944995228
C9_0 C -0.199081988578726 0.544617520813184 -1.003880036080069
H10_0 H -0.364857677858103 0.547534479204239 -0.862824235327806
H9_0 H -0.170230636690127 0.587342767212297 -0.977897705275666
O1_1 O -0.569392739942888 0.371427461783103 -0.706366394440264
S1_1 S -0.680578440012544 0.366152146423273 -0.609084317978094
N3_1 N -0.634679807504754 0.336567637298230 -0.463937688790036
O2_1 O -0.787675183102218 0.338970569409158 -0.676364545962487
C6_1 C -0.723431206778511 0.435923143619563 -0.556960957751190
C1_1 C -0.715013346653869 0.323642923635172 -0.350631618101300
C7_1 C -0.836444417665385 0.445755089437102 -0.480750465071570
C11_1 C -0.638596778569354 0.479575402880441 -0.584013723317478
N1_1 N -0.657790063271278 0.320226167937533 -0.218572823244849
C2_1 C -0.843779602236621 0.314449032310688 -0.349536011484913
H7_1 H -0.903900667452329 0.412064805140245 -0.464269623778360
C8_1 C -0.861303814292804 0.499571372761377 -0.426411883279828
C10_1 C -0.666071387926584 0.533532257569198 -0.531970211117202
H11_1 H -0.552335351719216 0.471043472294479 -0.645508767229337
H1_1 H -0.566038221721495 0.334031403208508 -0.217435099467241
C5_1 C -0.717570022407151 0.310272001990247 -0.087023593471935
H2_1 H -0.890628791498447 0.315156380498396 -0.452547393940414
C3_1 C -0.907956045303375 0.305009993059303 -0.216311062846997
H8_1 H -0.948624042781520 0.507553170706281 -0.366353202656197
C9_1 C -0.776524942552374 0.543312155781265 -0.451293554339525
H10_1 H -0.601366598546711 0.567862070611363 -0.555752713544533
C4_1 C -0.847363590771266 0.302529858770099 -0.085203388674824
N2_1 N -0.649697631405248 0.309525828696816 0.033093733540435
H3_1 H -1.008737875591542 0.299833721769740 -0.215334923713863
H9_1 H -0.798075463748135 0.585218952757474 -0.409369403293287
H4_1 H -0.896178993791552 0.294661480667567 0.018667157808483
H5_1 H -0.557386096992764 0.320844509650351 0.030188925366417
H6_1 H -0.695933664395642 0.312354040441762 0.131974596670526
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            180                                                 #
# Energy:          -17759.1578804 kJ/mol                               #
# Relative energy: 12.8042801 kJ/mol                                   #
# Density:         1.399297926 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_180
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 24.167508804354824
_cell_length_b 10.584286906129377
_cell_length_c 9.272754258226863
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 93.815001169465262
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.167738670881799 0.590644619738201 0.898242098739865
H1_0 H -0.156115702851497 0.685314501024781 0.898120104571382
C1_0 C -0.161610282426132 0.528848598460695 1.029159365738600
C5_0 C -0.181530996467020 0.534230989720960 0.768635106265176
C2_0 C -0.169179836020850 0.397914361047251 1.028143842989854
N3_0 N -0.148104738192061 0.609052084483203 1.140779738624769
C4_0 C -0.190434129985529 0.402938035145838 0.767562221243956
N2_0 N -0.185975896533663 0.607571967945232 0.650378019813898
H2_0 H -0.165104154252028 0.346030911958080 1.129088235553333
C3_0 C -0.183570233918061 0.337367961501080 0.896880736081960
S1_0 S -0.133859099454216 0.561021587171783 1.301157809148881
H4_0 H -0.202990902962214 0.356726216245691 0.666069262223070
H5_0 H -0.189143447637154 0.564578533221074 0.551709687008339
H6_0 H -0.172990125266362 0.699868598003341 0.652734861559483
H3_0 H -0.189701491151375 0.235289199123288 0.895848413138582
O1_0 O -0.121454850138446 0.676215960876640 1.386721622346152
O2_0 O -0.175745907474477 0.478760375115636 1.361478964926628
C6_0 C -0.070682936229643 0.473961283455393 1.306066466683953
C7_0 C -0.030913241521493 0.502290656797018 1.208492945913311
C11_0 C -0.060137183576224 0.385550381277115 1.416357758742455
H7_0 H -0.039759867101583 0.572630881033346 1.124679217556606
C8_0 C 0.020146926308340 0.440605285554710 1.221562092652574
C10_0 C -0.008770032520964 0.325482112966865 1.429069573089043
H11_0 H -0.091546425177977 0.365479222968042 1.491899611522447
H8_0 H 0.051526151365790 0.462724515105586 1.146403653785594
C9_0 C 0.031282540118508 0.352522034045864 1.331734420713932
H10_0 H 0.000311228634836 0.258690970584883 1.516756659195706
H9_0 H 0.071306598295555 0.305424741448945 1.343142923251979
H3_1 H -0.284461696943464 0.740062147097849 0.814898696843009
C3_1 C -0.294280753283479 0.840544536857269 0.813239866370643
C2_1 C -0.307683196833996 0.899539171187836 0.941108160740795
C4_1 C -0.294252919259738 0.905136967512541 0.683272841686093
C1_1 C -0.322707992821702 1.027284196033137 0.937585542748583
H2_1 H -0.306992738976734 0.849056303769831 1.042878599501483
C5_1 C -0.307785123003692 1.034210542081948 0.681223812911883
H4_1 H -0.283737600115461 0.859940568707787 0.583665412279915
N1_1 N -0.320874412223240 1.089053489208397 0.807501066863955
N3_1 N -0.340462077057769 1.103893559524931 1.042987908035626
N2_1 N -0.308939268665595 1.106897314398727 0.562639640212285
H1_1 H -0.333932436872223 1.182451577086008 0.804003099272252
S1_1 S -0.355890021524010 1.057144057206733 1.197671759817492
H5_1 H -0.305389124986025 1.064386091433686 0.465239912217308
H6_1 H -0.323096382264840 1.198132526309523 0.561538521497624
O1_1 O -0.364814995383450 1.172913418093646 1.281337884634884
O2_1 O -0.316314211994852 0.968028097154892 1.270103462170000
C6_1 C -0.422132658517257 0.980770243885999 1.183052151871775
C7_1 C -0.435046021693283 0.890274475996909 1.076230906046786
C11_1 C -0.460282196491762 1.012291755525771 1.283958448033285
H7_1 H -0.405611843336722 0.866490220133313 0.996810674424557
C8_1 C -0.486682913257882 0.831416226337272 1.070987881595038
C10_1 C -0.511817311810512 0.952432606690556 1.277704472588614
H11_1 H -0.449660682936202 1.084075323888107 1.364883427765011
H8_1 H -0.497082063094532 0.762423425902577 0.986318845890387
C9_1 C -0.525069255592560 0.861913586153235 1.171577257358565
H10_1 H -0.541931800729980 0.978111563439357 1.355097542398391
H9_1 H -0.565217802779058 0.815236083547945 1.166728778559252
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            181                                                 #
# Energy:          -17759.1474188 kJ/mol                               #
# Relative energy: 12.8147418 kJ/mol                                   #
# Density:         1.450123199 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_181
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 22.875253093871539
_cell_length_b 9.521156273197048
_cell_length_c 10.678771489271872
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 79.082187715945267
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.942710691660225 0.528709794421850 -0.172955869798506
H1_0 H -0.950226081704356 0.558670991442302 -0.261202497701164
C1_0 C -0.929991103783406 0.633987681205045 -0.093020982132988
C5_0 C -0.940503358197640 0.388492647714007 -0.147580203920999
C2_0 C -0.912205171520750 0.591874812176787 0.019890655691677
N3_0 N -0.936617105739329 0.764973437927046 -0.138159571667515
C4_0 C -0.919298893347718 0.346417725304427 -0.038453782348589
N2_0 N -0.956934167356800 0.296314754558909 -0.230281848358606
H2_0 H -0.906109097050968 0.669667315224562 0.090191709481503
C3_0 C -0.905822041685885 0.449346475746756 0.043269318332080
S1_0 S -0.913871680435439 0.900743024098751 -0.072973576625695
H4_0 H -0.917133451673285 0.235088107404054 -0.018028944071530
H5_0 H -0.987861294566462 0.322072227007448 -0.284418369743740
H6_0 H -0.957847771706998 0.194207321882907 -0.200943639766897
H3_0 H -0.892272359669509 0.418317920683255 0.131601513111393
O1_0 O -0.925997274937864 1.019697165316926 -0.150846583301736
O2_0 O -0.936858222168825 0.911967112545607 0.064673494232720
C6_0 C -0.835003314927623 0.884412377838500 -0.093605185786863
C7_0 C -0.800311168028182 0.916437116681312 -0.212575816177501
C11_0 C -0.808827869769544 0.834384461988497 0.005712414826543
H7_0 H -0.821203560950322 0.958461233822727 -0.287996614390906
C8_0 C -0.739017117404379 0.895504243038771 -0.232524875006756
C10_0 C -0.747554975620836 0.811295982897958 -0.016257795014208
H11_0 H -0.835844504730790 0.816120236387015 0.099548167123507
H8_0 H -0.711526557830330 0.923706376534084 -0.323796808594925
C9_0 C -0.712787386243771 0.840315615908285 -0.135213901802185
H10_0 H -0.726829955564134 0.773262432312043 0.060879821399708
H9_0 H -0.664982148319006 0.823190731100512 -0.150282051945417
H9_1 H -0.832554980480547 0.342518213911398 -0.297251360896831
C9_1 C -0.785295939927614 0.355525993957525 -0.335741561750868
C8_1 C -0.761484657691260 0.304525051105063 -0.457339554634978
C10_1 C -0.748697229155265 0.424092109484698 -0.264372544538824
C7_1 C -0.701059891519136 0.320721771055213 -0.507644059191988
H8_1 H -0.790195182314461 0.253141965356213 -0.513909788415830
C11_1 C -0.687983738980984 0.439620467458997 -0.313352064476238
H10_1 H -0.767425964349214 0.466335925149605 -0.170506700818799
C6_1 C -0.664556311718793 0.387180313649550 -0.434624173315166
H7_1 H -0.682334518942593 0.281942820082681 -0.602657130640728
H11_1 H -0.658997416930689 0.492266191551307 -0.258296418699008
S1_1 S -0.586924564882717 0.410365186025277 -0.499358860814957
N3_1 N -0.565902831190634 0.277656985701854 -0.588035345612101
O1_1 O -0.581656120745197 0.532399133179441 -0.584149442333396
O2_1 O -0.556820955134266 0.424822080585122 -0.389866051264899
C1_1 C -0.571032008837447 0.146416907883318 -0.537283699503651
N1_1 N -0.558588794493095 0.040602353701739 -0.627030241316365
C2_1 C -0.587302398667421 0.105515833377980 -0.409447102713119
H1_1 H -0.551369958137773 0.069313933077483 -0.721854259621305
C5_1 C -0.559849391077347 -0.099509652669714 -0.598829348549078
H2_1 H -0.594736178132203 0.183907644854894 -0.334580120663424
C3_1 C -0.591028155106632 -0.036745077794518 -0.379351571699032
C4_1 C -0.578202567273201 -0.140522316113061 -0.471432076088230
N2_1 N -0.544614036851666 -0.192585736044161 -0.694990806292928
H3_1 H -0.602295719586665 -0.065424164826566 -0.279200788612998
H4_1 H -0.579172669595204 -0.251582028940920 -0.448203591351534
H5_1 H -0.542500161331603 -0.294155958117637 -0.665758514726331
H6_1 H -0.514595050089033 -0.166218983108975 -0.775298969260894
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            182                                                 #
# Energy:          -17759.1053612 kJ/mol                               #
# Relative energy: 12.8567994 kJ/mol                                   #
# Density:         1.488774937 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_182
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.834338539329308
_cell_length_b 8.519102586335357
_cell_length_c 11.383732790269615
_cell_angle_alpha 94.198330901266814
_cell_angle_beta 97.316689696991773
_cell_angle_gamma 95.882754766397426
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.476789757070763 0.200228091450776 0.103525012823070
H1_0 H 0.561573593852292 0.127950877362980 0.051972665961753
C1_0 C 0.286564956632699 0.130624678022667 0.148950698056234
C5_0 C 0.556381277910708 0.358048095369861 0.120933026139408
C2_0 C 0.176536951725615 0.228333743165891 0.223395694736620
N3_0 N 0.232910602483703 -0.025662845936589 0.112376700014872
C4_0 C 0.440589098756821 0.456633591220967 0.192320017974509
N2_0 N 0.739029941404795 0.410804521209777 0.069686544988295
H2_0 H 0.025050077589513 0.178277435857855 0.259503646716679
C3_0 C 0.254085202656434 0.389646220037938 0.242363211438974
S1_0 S 0.025434375034142 -0.127839304176525 0.159125375913026
H4_0 H 0.495714792751897 0.583011038587439 0.203410618146787
H5_0 H 0.803608265288949 0.527765819781535 0.083059559461561
H6_0 H 0.822285825957444 0.339476093270367 0.016559540157940
H3_0 H 0.163029175170105 0.466515094906137 0.296546214507666
O1_0 O -0.185327998173420 -0.051956348707781 0.171961777513129
O2_0 O -0.016657574238630 -0.278474206918141 0.082638832581478
C6_0 C 0.131374792370102 -0.179448327390822 0.304248872668850
C7_0 C -0.030689267473799 -0.253550460549823 0.368721948974361
C11_0 C 0.365941577113293 -0.150085306696917 0.351006515409950
H7_0 H -0.212991700785413 -0.275263506632432 0.331056196726574
C8_0 C 0.042708888107670 -0.298525527783158 0.481215845687257
C10_0 C 0.437093075944659 -0.194934048878121 0.464508530095414
H11_0 H 0.490688953103983 -0.092857867945717 0.299590747975968
H8_0 H -0.083842356448682 -0.356643670251575 0.530956804481825
C9_0 C 0.276966778294187 -0.269035839149557 0.529534432011904
H10_0 H 0.618688171742969 -0.169546295679340 0.503076112609275
H9_0 H 0.335150510365805 -0.303804748674568 0.617615305536624
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            183                                                 #
# Energy:          -17759.0669002 kJ/mol                               #
# Relative energy: 12.8952604 kJ/mol                                   #
# Density:         1.432392197 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_183
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 8.308208414175388
_cell_length_b 9.354208545809277
_cell_length_c 14.883968942838804
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.042929088500998
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.981608289801429 0.562005324800502 -0.622449299676115
H1_0 H -1.030432149778334 0.508739671326555 -0.677318664779805
C1_0 C -0.820586806875038 0.535864211897957 -0.600961221020370
C5_0 C -1.075580152213331 0.657720193605119 -0.578986810702632
C2_0 C -0.748007879809575 0.621692319553998 -0.533595396274763
N3_0 N -0.757863213913345 0.428412863299298 -0.648787063475161
C4_0 C -1.002948220801590 0.741805144823533 -0.511035746824787
N2_0 N -1.232767157768941 0.668821877913924 -0.604844206406085
H2_0 H -0.621248638108495 0.608318290360113 -0.516136256808478
C3_0 C -0.839909781142874 0.723693300874022 -0.490543709322773
S1_0 S -0.592380373082411 0.353405747497938 -0.619149728089260
H4_0 H -1.076603278931660 0.816518488399007 -0.475029519622338
H5_0 H -1.290292023281834 0.585460852925149 -0.636569590004163
H6_0 H -1.302470878357668 0.729498816255143 -0.564020274524125
H3_0 H -0.781310613510336 0.790325931419311 -0.438972046635712
O1_0 O -0.450222101131167 0.425031040510497 -0.655307754721612
O2_0 O -0.576251097508725 0.322724722413968 -0.521873991053820
C6_0 C -0.613926900082177 0.187277177836197 -0.676573852039817
C7_0 C -0.618840444647131 0.059710880820767 -0.628279425665653
C11_0 C -0.620153510078570 0.187549518620093 -0.770473041976852
H7_0 H -0.615213652974574 0.060293268238181 -0.555219072102920
C8_0 C -0.628074056361338 -0.069657699319341 -0.675047029255332
C10_0 C -0.630469867685803 0.058317494052859 -0.816445559954664
H11_0 H -0.616928807209048 0.288097981960867 -0.806752814870422
H8_0 H -0.631047852926406 -0.169253674448426 -0.637350170719024
C9_0 C -0.633485138220316 -0.070227161317610 -0.768753324406593
H10_0 H -0.634927054642605 0.058059854802208 -0.889643218857778
H9_0 H -0.641096400075967 -0.170868794069218 -0.805229204147122
O1_1 O -1.147525552413625 0.519259557278505 -0.788757600846894
S1_1 S -1.173628039004706 0.468716600068430 -0.881535926656510
N3_1 N -1.096454164803668 0.319449416073421 -0.904816429447505
O2_1 O -1.114289414966238 0.569919832134023 -0.949246793188337
C6_1 C -1.385422498374892 0.458238947530295 -0.902638912577232
C1_1 C -1.115265006515199 0.201491867080110 -0.852179003060332
C7_1 C -1.486358528857807 0.547160193431155 -0.854591161470950
C11_1 C -1.446160116998256 0.365892188075744 -0.969412592058131
N1_1 N -1.043001682256029 0.081781970331571 -0.886205855966400
C2_1 C -1.197708605839596 0.185804627600154 -0.772539543479763
H7_1 H -1.436178724998272 0.615055551082578 -0.801351498291816
C8_1 C -1.651630460866537 0.542719721541936 -0.874073498311319
C10_1 C -1.611517743716153 0.362875140417393 -0.988377299030962
H11_1 H -1.365337097332687 0.295900696146590 -1.004953975761965
H1_1 H -0.982724447149947 0.092748846764098 -0.945174520625584
C5_1 C -1.051917812772705 -0.051786356346689 -0.850135507719406
H2_1 H -1.256860822902527 0.277000178379199 -0.742959030864885
C3_1 C -1.205896379804811 0.050502347037066 -0.733365662631630
H8_1 H -1.733063021266138 0.607403494164116 -0.835301510379123
C9_1 C -1.713703804066170 0.450887677020709 -0.940589051446004
H10_1 H -1.661092225642159 0.289597065887345 -1.038954724272884
C4_1 C -1.135324816996878 -0.068904022897060 -0.770755720762375
N2_1 N -0.977856089694135 -0.159676348269270 -0.893013015464678
H3_1 H -1.271982633902137 0.037730481530625 -0.671989737882349
H9_1 H -1.843134490259460 0.444227455947619 -0.952431415544528
H4_1 H -1.145326095524414 -0.174270908688395 -0.740726189067320
H5_1 H -1.015898101438182 -0.260463182108475 -0.879248245380780
H6_1 H -0.948055981697342 -0.148242165765404 -0.958869179750355
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            184                                                 #
# Energy:          -17758.9507323 kJ/mol                               #
# Relative energy: 13.0114283 kJ/mol                                   #
# Density:         1.460927233 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_184
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.847357786796785
_cell_length_b 9.898833284540688
_cell_length_c 9.627321310876386
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 85.906540695640345
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.417232660911373 0.410478396048909 -0.304805696832962
H1_0 H -0.398403767358404 0.315654206436489 -0.301163848324936
C1_0 C -0.420859722235165 0.467904798206752 -0.434422565322805
C5_0 C -0.432017064371095 0.474148657078719 -0.181481664621728
C2_0 C -0.441797215887617 0.599491234798700 -0.439466075736052
N3_0 N -0.402485240595126 0.385789741314813 -0.541817218997153
C4_0 C -0.452466917707325 0.606824437775404 -0.186752900452409
N2_0 N -0.426100558007723 0.406727508767756 -0.062066738711042
H2_0 H -0.446508729449138 0.644944639339660 -0.540294350712601
C3_0 C -0.457271341311735 0.666744071923206 -0.315296094130003
S1_0 S -0.383891777036945 0.445785790101950 -0.691887975263337
H4_0 H -0.465649296393701 0.657349048940586 -0.089907563854696
H5_0 H -0.430984862383027 0.456678571730480 0.030580497235423
H6_0 H -0.413148287704182 0.307393553030230 -0.058978232256953
H3_0 H -0.473337459203924 0.769436162059753 -0.318998739339016
O1_0 O -0.361750075574098 0.329703760405508 -0.774898469173689
O2_0 O -0.426422686021606 0.524940397470334 -0.759697921920894
C6_0 C -0.325506268046216 0.554389966594891 -0.670571292798784
C7_0 C -0.320912597791393 0.677047167126532 -0.742043139409069
C11_0 C -0.283023461207293 0.509091152354308 -0.589330572208709
H7_0 H -0.354720524161083 0.710571321551492 -0.803855835685787
C8_0 C -0.272412027863247 0.754643580039479 -0.733125169482098
C10_0 C -0.234559069544805 0.586524121159279 -0.582721798280043
H11_0 H -0.287613101249953 0.413529601485014 -0.533868042884900
H8_0 H -0.268438989569834 0.850622649962202 -0.788067387934264
C9_0 C -0.229209036761440 0.708910378510880 -0.654635481028124
H10_0 H -0.200680526396278 0.550866902711575 -0.522219857197995
H9_0 H -0.191287347123895 0.769120958479590 -0.647939626873424
H9_1 H -0.309095006472918 0.386120950994187 -0.122691324312670
C9_1 C -0.264352118627892 0.381316441142115 -0.107554915860488
C8_1 C -0.230158008164376 0.289825944616649 -0.184406472285511
C10_1 C -0.241473472577800 0.464541434097762 -0.008974083475301
C7_1 C -0.173021745489251 0.280583669928689 -0.162644591816816
H8_1 H -0.248160167257809 0.224382329065287 -0.260455998365063
C11_1 C -0.184289161295391 0.457862677080184 0.011701680268023
H10_1 H -0.268147631986700 0.534910589824056 0.052142720727869
C6_1 C -0.150198956238739 0.366512154261658 -0.066438439920053
H7_1 H -0.146383662343826 0.207101647370873 -0.219858024985526
H11_1 H -0.166210137433285 0.521575145813930 0.089120767903673
S1_1 S -0.076252523320680 0.366622811601179 -0.041796359221476
N3_1 N -0.050903692387476 0.228854537966623 -0.104449093585764
O1_1 O -0.050182168823132 0.473506193904714 -0.130893468948417
O2_1 O -0.072645456844545 0.387224863886277 0.107987506469344
C1_1 C -0.066969408385407 0.106761533121769 -0.051279325229514
N1_1 N -0.047071729881777 -0.003209350965174 -0.128621208043215
C2_1 C -0.100616097440536 0.079775109720739 0.070077290212042
H1_1 H -0.025460774251123 0.015690711615545 -0.222399877975973
C5_1 C -0.058184079595096 -0.135052617364956 -0.093177698441432
H2_1 H -0.115066420571723 0.163252128635174 0.135270298331487
C3_1 C -0.112207441994325 -0.053259088153026 0.109305890970090
C4_1 C -0.091803422922543 -0.161247226809777 0.030022264165123
N2_1 N -0.037951217879295 -0.233797627047951 -0.177031343291487
H3_1 H -0.137150462265751 -0.071696411467064 0.206627605471537
H4_1 H -0.099045853643383 -0.265447660790435 0.061627857745904
H5_1 H -0.043810539219053 -0.330913425012216 -0.143172761796943
H6_1 H -0.006102992009606 -0.221618167911485 -0.254115950636476
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            185                                                 #
# Energy:          -17758.9107366 kJ/mol                               #
# Relative energy: 13.0514240 kJ/mol                                   #
# Density:         1.390259311 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_185
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 22.604211968304543
_cell_length_b 9.184241565898640
_cell_length_c 13.737481428933883
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 56.641261082497181
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.801642085233098 0.553624095384156 0.685381874950000
H1_0 H -0.760220012476889 0.552584193996945 0.697682373168230
C1_0 C -0.834690968366269 0.423062814721010 0.696352543795061
C5_0 C -0.816686494797660 0.682697053252616 0.654371596372032
C2_0 C -0.886744663679898 0.422791379623004 0.670626088182888
N3_0 N -0.812534445423237 0.313534415073506 0.735519987522659
C4_0 C -0.870298182641542 0.683910881681278 0.631761039004681
N2_0 N -0.779015011960012 0.800360561247129 0.646684082707713
H2_0 H -0.912902551094003 0.322217079444876 0.674004178350419
C3_0 C -0.903652992707728 0.553552173401029 0.639702162856202
S1_0 S -0.848286332056213 0.156913275618891 0.762492376826784
H4_0 H -0.883256101220960 0.785216168265231 0.606835034056555
H5_0 H -0.796723771166758 0.900439605390187 0.640790621660333
H6_0 H -0.747510743950210 0.798347806200674 0.678714150024417
H3_0 H -0.945127734792289 0.552326220016411 0.622156981035613
O1_0 O -0.841988198495729 0.083514329708355 0.661960408809172
O2_0 O -0.819034894760570 0.073896741410922 0.818384915997436
C6_0 C -0.940551113793237 0.178450850521826 0.869995663448317
C7_0 C -0.989356642733055 0.087502036778980 0.868213969510594
C11_0 C -0.962571009728558 0.285871397148788 0.955086634192932
H7_0 H -0.970636225836953 0.004140511278397 0.801340064296302
C8_0 C -1.061315058537440 0.105791973205976 0.952283271840412
C10_0 C -1.034675947277055 0.303330507188845 1.038827879680247
H11_0 H -0.923369333131158 0.355646883308589 0.954196892944555
H8_0 H -1.100224572706903 0.037123553369024 0.951638024155640
C9_0 C -1.084026553366457 0.213927682106795 1.037018355141250
H10_0 H -1.052181295528567 0.387444903635108 1.105122867194889
H9_0 H -1.140429104266321 0.227036268967203 1.101621879082215
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            186                                                 #
# Energy:          -17758.8671326 kJ/mol                               #
# Relative energy: 13.0950280 kJ/mol                                   #
# Density:         1.430534679 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_186
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 8.445494684809413
_cell_length_b 15.964130686901765
_cell_length_c 17.170393318322482
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.786037468303563 0.178164479817806 0.430733974657941
H1_0 H 0.802177387017708 0.203559169213899 0.485785287510455
C1_0 C 0.909727609034325 0.183772907082467 0.378997984444171
C5_0 C 0.647506454167942 0.137122131770451 0.416313689987417
C2_0 C 0.891004773891581 0.145647462920179 0.306129155851822
N3_0 N 1.034775550203349 0.228531009229950 0.406797536099608
C4_0 C 0.630020962009336 0.096770574901137 0.344289010457937
N2_0 N 0.536696798117124 0.136380876517106 0.472930141188511
H2_0 H 0.983327381353528 0.150608290022533 0.262520589631484
C3_0 C 0.751157923681669 0.102581309008895 0.290164135980272
S1_0 S 1.202087318134545 0.224412517340381 0.364723564772390
H4_0 H 0.521623706869815 0.063049836543497 0.332320047617601
H5_0 H 0.427403892908958 0.117941628840550 0.455322357837445
H6_0 H 0.537640507638945 0.182774708374404 0.514822082976822
H3_0 H 0.736510821527709 0.073154688905891 0.233398633841772
O1_0 O 1.310817773040664 0.272687601980336 0.414284444526416
O2_0 O 1.254366797448821 0.137986066863833 0.347526044547730
C6_0 C 1.193091471935852 0.278745153185336 0.274516795791800
C7_0 C 1.271239685901891 0.247895371226826 0.208940661066579
C11_0 C 1.113200610328572 0.355386024832475 0.272878326770805
H7_0 H 1.330874101271686 0.187467046468885 0.209852863612282
C8_0 C 1.271358208171391 0.295750711001999 0.140887988800283
C10_0 C 1.115529978288128 0.402687719327173 0.204918846442407
H11_0 H 1.050046246833367 0.377218940451795 0.324211159344823
H8_0 H 1.330308087472763 0.271423821668003 0.089259675017256
C9_0 C 1.195475036565817 0.373299377838870 0.139156159472916
H10_0 H 1.054913070849193 0.462713780926021 0.202899661818364
H9_0 H 1.197186399477566 0.410940132933150 0.086371998289943
H3_1 H 0.592657870306384 0.267604251629204 0.304532663422806
C3_1 C 0.620913374916471 0.331749878255727 0.288039929151211
C2_1 C 0.598083625954768 0.395018838356198 0.342670788527796
C4_1 C 0.676504730565950 0.347118004331210 0.213292536778249
C1_1 C 0.632520210788220 0.478150910067411 0.321954079145452
H2_1 H 0.553882467396869 0.381401227389051 0.400466364597446
C5_1 C 0.709653097958460 0.429901267873406 0.192077568530556
H4_1 H 0.693489330548918 0.297105391079703 0.171382408770574
N1_1 N 0.689610362479927 0.490924050750412 0.247202801039334
N3_1 N 0.621537561874253 0.550353092417501 0.362649513372976
N2_1 N 0.756947257718840 0.454295410995673 0.120872110940946
H1_1 H 0.713510671692731 0.551660460722669 0.231482227404806
S1_1 S 0.543671471488296 0.557353686197412 0.446999041909802
H5_1 H 0.793670583021662 0.514025550347027 0.111047618772951
H6_1 H 0.789655760449202 0.411471255783233 0.079731778223279
O1_1 O 0.546658815921126 0.480224375657469 0.493577131591493
O2_1 O 0.614295090488915 0.631602846419822 0.484036673494883
C6_1 C 0.339753107635336 0.582145512870024 0.431032065746080
C7_1 C 0.290266152106664 0.665745516112754 0.431751589642381
C11_1 C 0.230895287458596 0.517128319816852 0.420272596881736
H7_1 H 0.376659269594176 0.715014775053202 0.442438046204206
C8_1 C 0.130071024474651 0.684386788423150 0.421833387269088
C10_1 C 0.071094745996734 0.536729064819697 0.410420152999060
H11_1 H 0.270316104344227 0.452238238948626 0.421283244080513
H8_1 H 0.090220495086322 0.749198078467392 0.424323969935851
C9_1 C 0.020265921222596 0.619928535524047 0.411284207515520
H10_1 H -0.015437937189514 0.486670350046839 0.403918935609952
H9_1 H -0.105261801580729 0.633949773987620 0.405083380814188
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            187                                                 #
# Energy:          -17758.8614507 kJ/mol                               #
# Relative energy: 13.1007098 kJ/mol                                   #
# Density:         1.405454791 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_187
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.626363873798754
_cell_length_b 23.483033818935411
_cell_length_c 10.477758659866081
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 84.169226353709618
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.009316083132687 0.072355294996766 0.514191818407494
H1_0 H -0.041507140332844 0.080065855403194 0.609843118761910
C1_0 C -0.112991456677805 0.066577022799051 0.433307185009509
C5_0 C 0.130155765680023 0.066971836803082 0.477500818424448
C2_0 C -0.071202781261715 0.053103316748847 0.305032996174084
N3_0 N -0.241723062947288 0.074396097759980 0.495552425250871
C4_0 C 0.172566499376496 0.054588645194172 0.348354042628777
N2_0 N 0.218283103942520 0.074863939168805 0.567149348250465
H2_0 H -0.148535313232905 0.046479842354275 0.238500248011867
C3_0 C 0.070550996175569 0.046887054164141 0.265478258085353
S1_0 S -0.381323425805951 0.077176764264503 0.428635375437964
H4_0 H 0.282981507712096 0.049593751372688 0.317383136927888
H5_0 H 0.183660316502529 0.071693822652634 0.663524471231582
H6_0 H 0.322684081770340 0.068135875566236 0.541956352241431
H3_0 H 0.101071388759238 0.035686618988326 0.165906393466482
O1_0 O -0.387361235253783 0.041836547045210 0.313375464557572
O2_0 O -0.492759826954409 0.067418670997851 0.533293529052923
C6_0 C -0.400937229663464 0.149268426404076 0.377866832759492
C7_0 C -0.321219104059137 0.169345095337955 0.267767018911749
C11_0 C -0.495141198971201 0.185006914466093 0.449612297842704
H7_0 H -0.248372467117724 0.141220271330301 0.211979681776558
C8_0 C -0.336832812005624 0.225788810528355 0.230295730653937
C10_0 C -0.509984751604124 0.241324654138151 0.410761224974499
H11_0 H -0.556686305637864 0.168373509426975 0.534236136835665
H8_0 H -0.276464912397594 0.241863047050666 0.144356923483468
C9_0 C -0.430740971569483 0.261802486929167 0.301469603273633
H10_0 H -0.583830330929620 0.269307071514880 0.465672318508179
H9_0 H -0.441867275622257 0.305835343788843 0.271497875902115
O1_1 O -0.082604565955074 0.088688643007501 0.783627455690283
S1_1 S 0.008186129613436 0.104853159296964 0.883462916130537
N3_1 N 0.153198181117804 0.073715142878284 0.842730674921013
O2_1 O -0.052614861057214 0.095556375761434 1.015232881273015
C6_1 C 0.039127871689520 0.179521478505244 0.864381385482298
C1_1 C 0.268989999308560 0.082564750033299 0.903916631516945
C7_1 C -0.027004322078273 0.216973558519541 0.954250329920820
C11_1 C 0.124317401521656 0.199481010788558 0.757794289719975
N1_1 N 0.388918308411072 0.060902844410985 0.837927442638770
C2_1 C 0.283743649146998 0.110391410688234 1.020020499848022
H7_1 H -0.090196572480688 0.199906677153420 1.037373535426410
C8_1 C -0.009380449287978 0.275456626385475 0.936229153854900
C10_1 C 0.142533261914370 0.257945245471440 0.741683056557142
H11_1 H 0.175222120842594 0.169762892542772 0.688138837581172
H1_1 H 0.377947140574570 0.034829247765835 0.760598195898779
C5_1 C 0.520899132894058 0.068495998295631 0.872667550013296
H2_1 H 0.191483476331407 0.126765569786410 1.076072925934608
C3_1 C 0.416198851840353 0.114587086822100 1.062844095529580
H8_1 H -0.061454196353080 0.305048951706224 1.005408023114973
C9_1 C 0.075222791265568 0.295921002226095 0.830084330295149
H10_1 H 0.208754986852303 0.273902283280130 0.658975929962646
C4_1 C 0.535337795682894 0.094682328960057 0.991160748714749
N2_1 N 0.627771151067304 0.050021050485318 0.790610461367707
H3_1 H 0.427004745735155 0.135004112989092 1.154705309320153
H9_1 H 0.089205410570476 0.341541798759559 0.816101167498021
H4_1 H 0.638779490719271 0.099363843485250 1.022738827618281
H5_1 H 0.726883162253490 0.062072261191138 0.805790998292144
H6_1 H 0.611487446441335 0.045118895491989 0.696410437339914
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            188                                                 #
# Energy:          -17758.8312841 kJ/mol                               #
# Relative energy: 13.1308765 kJ/mol                                   #
# Density:         1.395270313 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_188
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.958727423955395
_cell_length_b 10.678844529524884
_cell_length_c 9.470130508942953
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 78.405702004868289
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.438365846347162 0.902045657981953 0.135155189013231
H1_0 H -0.432667084611078 0.806032040761732 0.127732945998988
C1_0 C -0.429325184784167 0.968892165044685 0.008173765708555
C5_0 C -0.446153177879483 0.953741616491407 0.269473073256748
C2_0 C -0.427398129718096 1.099425283079144 0.018732859650378
N3_0 N -0.424740984042926 0.895329556718391 -0.111094155310859
C4_0 C -0.445240711724058 1.084670906557236 0.280341206397700
N2_0 N -0.454505845169988 0.875527752921953 0.383534347446612
H2_0 H -0.420585281133952 1.154519085436644 -0.079210135399468
C3_0 C -0.435409719947802 1.154966157823556 0.154589693654773
S1_0 S -0.389158312810723 0.935912476558667 -0.263952926209557
H4_0 H -0.451933935592504 1.127154143297379 0.386663763201789
H5_0 H -0.445554393531246 0.908186955386514 0.477667851593916
H6_0 H -0.446928757672219 0.780762491937419 0.370108325899566
H3_0 H -0.433665035769301 1.256647436731076 0.161724316587559
O1_0 O -0.405583516408086 0.847279006631458 -0.368721754767840
O2_0 O -0.392260199043582 1.067602972624962 -0.304293330924681
C6_0 C -0.316449347793836 0.903206115148663 -0.258770529780274
C7_0 C -0.273601048556050 0.970017250761566 -0.350024338120454
C11_0 C -0.303445552571267 0.810670196984752 -0.165893209029478
H7_0 H -0.284742218495611 1.042896543621327 -0.419811092428785
C8_0 C -0.216780402237433 0.942947779462936 -0.348248203477378
C10_0 C -0.246457092068303 0.784917227151944 -0.164944152036180
H11_0 H -0.337306028523544 0.759887842204644 -0.094895084647856
H8_0 H -0.182978792366462 0.994361634685733 -0.418647688909991
C9_0 C -0.203280413737197 0.850513112377279 -0.256268588715628
H10_0 H -0.235716151279541 0.713283861533790 -0.093024050294639
H9_0 H -0.158956590393033 0.829709193493911 -0.255013845805718
H10_1 H -0.301384568531226 1.011330742884752 0.145849311522869
C10_1 C -0.275307784320076 1.067971373036863 0.203202312237219
C11_1 C -0.219496313180428 1.031558065014184 0.203747445383331
C9_1 C -0.297735646327452 1.176319898521473 0.276027588966363
C6_1 C -0.186530238510482 1.104761140437631 0.278430713479386
H11_1 H -0.201899026292529 0.946915703774462 0.147867105468652
C8_1 C -0.264716893016694 1.247485852752149 0.351697783934505
H9_1 H -0.340980050537503 1.205441605565238 0.273411046200762
S1_1 S -0.114179721717567 1.061660925808310 0.271565947047062
C7_1 C -0.208799895729224 1.212171207873291 0.353308220183494
H8_1 H -0.282438060684317 1.331111157508133 0.409489500533189
N3_1 N -0.081324363900629 1.104932570026357 0.116475055428855
O1_1 O -0.093448608345685 1.144107682390141 0.375228987825671
O2_1 O -0.112927808885235 0.927650716657953 0.302590322665543
H7_1 H -0.182828596069878 1.266612480251016 0.412757782950158
C1_1 C -0.073591730865729 1.031719103118740 -0.003036239426663
N1_1 N -0.064863903555120 1.099651748751787 -0.129458460510168
C2_1 C -0.071958279639836 0.900941210358996 -0.015414041017401
H1_1 H -0.071162273455762 1.195394079011857 -0.120881107246936
C5_1 C -0.054426819057022 1.048898917954270 -0.264485804404816
H2_1 H -0.078676230201068 0.844956172724127 0.081853793562036
C3_1 C -0.061440912669033 0.846665834085181 -0.151973389723685
C4_1 C -0.052229417551655 0.918123990542691 -0.276975266729607
N2_1 N -0.046408675199298 1.128049193056015 -0.377750015749829
H3_1 H -0.060908073602963 0.744945201134185 -0.160474621254770
H4_1 H -0.043576679442068 0.876313717679406 -0.383753063032484
H5_1 H -0.057076049836178 1.221466389313999 -0.363627572727882
H6_1 H -0.054092572269263 1.094345730624150 -0.472787551322897
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            189                                                 #
# Energy:          -17758.8305812 kJ/mol                               #
# Relative energy: 13.1315794 kJ/mol                                   #
# Density:         1.452941809 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_189
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.374900107177108
_cell_length_b 9.484685367934192
_cell_length_c 10.667706026103485
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 98.022076068445600
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.615386068444739 0.541031364167880 -0.367978562291112
H1_0 H -0.599370224084842 0.569870170300534 -0.273934426436509
C1_0 C -0.639664622423329 0.647320737358879 -0.456462592148431
C5_0 C -0.621216691737771 0.400272933801733 -0.395647061459904
C2_0 C -0.674019500748935 0.606301657010323 -0.582403863705607
N3_0 N -0.628255705728973 0.779015771330472 -0.406336885438620
C4_0 C -0.660769402403519 0.359339839116292 -0.520721612484736
N2_0 N -0.591443849264818 0.306829537987034 -0.301087206722070
H2_0 H -0.688078144946973 0.684847818996566 -0.656723748716549
C3_0 C -0.685487669922852 0.463585960665597 -0.611593596356510
S1_0 S -0.671223727712456 0.912149931371607 -0.492529687375660
H4_0 H -0.665279104219248 0.247755124321427 -0.543419770401509
H5_0 H -0.589732154003384 0.204357027699296 -0.329994810322235
H6_0 H -0.531715412918998 0.332788598892188 -0.223712696045063
H3_0 H -0.710262033947392 0.434872396433268 -0.710380139657228
O1_0 O -0.665792301968258 1.033698431491975 -0.407325093128422
O2_0 O -0.608725833493198 0.930088060540781 -0.603302347777648
C6_0 C -0.824325184552203 0.884475563497302 -0.553297115821479
C7_0 C -0.869135618837969 0.937197177432145 -0.672632792113834
C11_0 C -0.897359661468554 0.812464449861166 -0.479960824450014
H7_0 H -0.811154376214247 0.994514540594221 -0.727707890743837
C8_0 C -0.988501681298344 0.915643746230101 -0.719649929340494
C10_0 C -1.015996063693867 0.789968223717141 -0.528502777550714
H11_0 H -0.861542446284443 0.773974626139063 -0.386271443641476
H8_0 H -1.024603243583952 0.958574857867588 -0.811748497959650
C9_0 C -1.061336035215410 0.840437883632155 -0.648431939850018
H10_0 H -1.073930435671198 0.734048972709937 -0.472299812023672
H9_0 H -1.154243892465056 0.822485755922890 -0.684707799365445
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            190                                                 #
# Energy:          -17758.7860166 kJ/mol                               #
# Relative energy: 13.1761440 kJ/mol                                   #
# Density:         1.43342242 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'1_rank_190
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.221196298373343
_cell_length_b 9.171896342979943
_cell_length_c 24.644155569393007
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.593652213259824 0.818145701925118 0.420971400067364
H1_0 H -0.685304591402636 0.813846297219289 0.402720440415328
C1_0 C -0.533237368695642 0.952519375848762 0.422369577160880
C5_0 C -0.536567134359884 0.690781464631125 0.437221799907574
C2_0 C -0.406429823241516 0.958176817687096 0.443666110762311
N3_0 N -0.609308998399584 1.061051948266719 0.402001798472144
C4_0 C -0.406867705325798 0.695318994039732 0.455750712247710
N2_0 N -0.608105324072974 0.567870260827572 0.434965376673725
H2_0 H -0.359205047493675 1.063398801151362 0.447687329081568
C3_0 C -0.344579050205222 0.829162392230806 0.459109345622071
S1_0 S -0.551273265192045 1.213332511783080 0.381878771832432
H4_0 H -0.360859896242120 0.594525699419000 0.468741964120386
H5_0 H -0.700679985849589 0.567175103235102 0.418484493973876
H6_0 H -0.558933954387186 0.471026654257625 0.435423535172871
H3_0 H -0.244582608841169 0.834047175214286 0.474138074821093
O1_0 O -0.666111099262337 1.302069047914033 0.367429836899437
O2_0 O -0.459640101022332 1.283983485828185 0.419764010091721
C6_0 C -0.465787802920281 1.177615494688249 0.320145063191159
C7_0 C -0.520220694453531 1.225416895671987 0.271361190040458
C11_0 C -0.349704984023915 1.096215569753111 0.320643694832160
H7_0 H -0.609508119711876 1.289530584864259 0.271897755015506
C8_0 C -0.459423951102839 1.188840885318929 0.222518135373963
C10_0 C -0.292162839798895 1.057240101196843 0.271515306662694
H11_0 H -0.305106244473283 1.062577699452821 0.358635891794571
H8_0 H -0.501994036446377 1.226617972218646 0.184536291383956
C9_0 C -0.346954504516869 1.102814695873753 0.222388847629472
H10_0 H -0.203337608176614 0.991679398916712 0.271590494314922
H9_0 H -0.301254800972420 1.071128035867075 0.184320373545297
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            191                                                 #
# Energy:          -17758.7756252 kJ/mol                               #
# Relative energy: 13.1865354 kJ/mol                                   #
# Density:         1.482162251 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_191
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 7.613438121317306
_cell_length_b 8.451303419554106
_cell_length_c 17.881151166031774
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 76.169945934375761
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.286333815049727 0.614734035048946 -0.044198412267963
H1_0 H -0.182890393199801 0.537030167920427 -0.068314891397868
C1_0 C -0.284482740718104 0.679765122230093 0.026383853689730
C5_0 C -0.420899982951839 0.635390232757541 -0.081792152646188
C2_0 C -0.431427716110345 0.776318818052628 0.060924399208077
N3_0 N -0.134979544631681 0.640808512574065 0.050642732314752
C4_0 C -0.568638051645711 0.730755814603686 -0.046983149200959
N2_0 N -0.402279459991681 0.564906407612081 -0.150890406678564
H2_0 H -0.434986821841220 0.831168575654265 0.116072780275536
C3_0 C -0.570649076055537 0.799321188402782 0.023728039749714
S1_0 S -0.124254625880083 0.653648529847072 0.137620614032955
H4_0 H -0.677288731954641 0.748470713222258 -0.075799193377296
H5_0 H -0.515829441382247 0.542148872511222 -0.170015836847450
H6_0 H -0.295863797889292 0.491157016725590 -0.170836233589793
H3_0 H -0.684873320641679 0.873338077985720 0.051233170078352
O1_0 O -0.272432822423469 0.571263480866016 0.191692877396889
O2_0 O 0.059074723614504 0.601040212272916 0.139576565943244
C6_0 C -0.140539001639381 0.856777327648787 0.165326347640236
C7_0 C -0.058383720064935 0.970765805827765 0.111708405170693
C11_0 C -0.239881387974602 0.900036733655104 0.238542530139294
H7_0 H 0.015913709592382 0.934092998623509 0.054524860970616
C8_0 C -0.076593000488380 1.130128823650828 0.131864690831310
C10_0 C -0.257182725143438 1.060004203919746 0.258057810544332
H11_0 H -0.303486773670334 0.808748499433573 0.278842419460720
H8_0 H -0.015260674590577 1.219822717904191 0.090033115473302
C9_0 C -0.176068560076977 1.174947938879191 0.204956034818031
H10_0 H -0.335422414789889 1.095498980223751 0.314803875320783
H9_0 H -0.191490936854499 1.299698414335372 0.220122165226802
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            192                                                 #
# Energy:          -17758.7589427 kJ/mol                               #
# Relative energy: 13.2032178 kJ/mol                                   #
# Density:         1.452191034 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_192
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.323429992995994
_cell_length_b 9.150478077630749
_cell_length_c 26.871176445842487
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.867068677622171
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.500050676704194 0.475680465910923 0.652594503389915
H1_0 H -0.514409677049534 0.381762898212892 0.631026791730938
C1_0 C -0.364691155186265 0.538251257405539 0.656753465939887
C5_0 C -0.614822600983022 0.528848191220909 0.674661851375490
C2_0 C -0.343844292119471 0.663815522771917 0.686331881162861
N3_0 N -0.270587443763907 0.463254803450291 0.630909935015020
C4_0 C -0.594113667857952 0.654666625334400 0.704226180248892
N2_0 N -0.741201426683580 0.457011059732390 0.667252150024783
H2_0 H -0.237589154893221 0.712689332061072 0.691780963829860
C3_0 C -0.458990995417062 0.719339796492583 0.709663909981025
S1_0 S -0.112856282488039 0.519366545014738 0.623137352546115
H4_0 H -0.683487934747207 0.696377839110489 0.722895834810138
H5_0 H -0.834326150886957 0.508888265588795 0.674024811327649
H6_0 H -0.752257831956572 0.362589549869112 0.646789347492037
H3_0 H -0.442593213723488 0.816345828214648 0.732965140500893
O1_0 O -0.031988076159879 0.583541193719374 0.667841772364296
O2_0 O -0.041963905571692 0.394403822668628 0.601136476466886
C6_0 C -0.127538465180933 0.658029057174599 0.576475001861514
C7_0 C -0.127433397982029 0.804919235335119 0.590634496577519
C11_0 C -0.136066114246431 0.617346689654273 0.526124853509953
H7_0 H -0.118119806246652 0.834114800845451 0.630057637622327
C8_0 C -0.136102427574079 0.912250651976946 0.553577762380804
C10_0 C -0.144130412250524 0.725498716736373 0.489466117029309
H11_0 H -0.132729064828763 0.502134393659789 0.516374904011784
H8_0 H -0.135124488369447 1.027282678795384 0.564003481510573
C9_0 C -0.144270392564807 0.872710210123878 0.503230288652633
H10_0 H -0.148414982393168 0.695991935650035 0.450156921471693
H9_0 H -0.150055004016816 0.956796341357813 0.474491687156702
O1_1 O -0.552497625644659 0.204802079814555 0.603782669224643
S1_1 S -0.620038753706876 0.088620116149644 0.631316462787942
N3_1 N -0.781114900057332 0.141158666221446 0.635508817060244
O2_1 O -0.539490496266135 0.048515419220250 0.679493918451595
C6_1 C -0.625811405281468 -0.068873799160455 0.591768722497265
C1_1 C -0.871672797542435 0.080842998083085 0.666204305848129
C7_1 C -0.733030559581782 -0.174964869292313 0.593444051588143
C11_1 C -0.517920189999294 -0.083966813739528 0.559722010386781
N1_1 N -1.008134609572795 0.140642283401827 0.659269613604773
C2_1 C -0.848296924941927 -0.030160109180179 0.702026776032411
H7_1 H -0.817323621356989 -0.163317995078899 0.618274653067291
C8_1 C -0.732037196531490 -0.296809773340844 0.562319427713943
C10_1 C -0.518060413697986 -0.206280637385356 0.528755016916241
H11_1 H -0.436410536524700 0.000503775596682 0.558485720532784
H1_1 H -1.022043983862436 0.227722612351900 0.634358734444671
C5_1 C -1.123618567011541 0.093471945900484 0.682495249650559
H2_1 H -0.740555107116127 -0.073975304861508 0.710079936041489
C3_1 C -0.963953101222926 -0.080070861479814 0.726261525094735
H8_1 H -0.816006238652834 -0.379015591256040 0.563540463271502
C9_1 C -0.624881061794113 -0.312599562915409 0.530011820850879
H10_1 H -0.435538845063464 -0.217364108134741 0.503149536923721
C4_1 C -1.101692841696370 -0.022451004621977 0.716633862100602
N2_1 N -1.250397992668033 0.161237189019196 0.671201206779703
H3_1 H -0.945801376831064 -0.167432339639626 0.753640285322047
H9_1 H -0.625100525657748 -0.407173265334939 0.505385415796031
H4_1 H -1.190911345939740 -0.060378547390173 0.736195809954162
H5_1 H -1.259683011881296 0.252084807085641 0.648604548384580
H6_1 H -1.343610398389719 0.116049915704974 0.681216188738415
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            193                                                 #
# Energy:          -17758.7181738 kJ/mol                               #
# Relative energy: 13.2439867 kJ/mol                                   #
# Density:         1.378416555 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_193
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.682987851970134
_cell_length_b 11.051838220310826
_cell_length_c 12.729019469540852
_cell_angle_alpha 106.311915033241178
_cell_angle_beta 113.212314950834752
_cell_angle_gamma 84.715079669662060
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.341206553344917 0.174219618417607 0.845479318230196
H1_0 H 0.354817200069694 0.078719420440186 0.834697864586070
C1_0 C 0.454711066544764 0.244217277828712 0.848982052782563
C5_0 C 0.212102212016639 0.222512237110730 0.858746624813341
C2_0 C 0.432413310118564 0.374096909063623 0.864287737532871
N3_0 N 0.573278940744521 0.173570732516710 0.839423558072925
C4_0 C 0.193139752341519 0.353318224178218 0.879478107430612
N2_0 N 0.110588480270360 0.141112392280415 0.848839426182179
H2_0 H 0.519870885973382 0.432855591170663 0.869814012365125
C3_0 C 0.303698125082731 0.426272060712765 0.881397359314054
S1_0 S 0.712084502612521 0.222844845999254 0.824988722724916
H4_0 H 0.095021105534198 0.394183228072161 0.896393268062169
H5_0 H 0.016211930589151 0.173083474133062 0.864290173708651
H6_0 H 0.133864445240320 0.048928016651276 0.849624970718826
H3_0 H 0.291896825865856 0.528075311534416 0.898642946025810
O1_0 O 0.746339590048459 0.358255508671114 0.870719911262014
O2_0 O 0.837555312920304 0.141051354664754 0.872807130921877
C6_0 C 0.666820992829085 0.182859114081731 0.669112385154273
C7_0 C 0.711568750921670 0.067749421336251 0.612658374775644
C11_0 C 0.582339338351253 0.266464858294286 0.604536504611188
H7_0 H 0.777297027860598 0.003896162621099 0.664250366496357
C8_0 C 0.671312138693714 0.036368887405106 0.490320530139173
C10_0 C 0.541993546932343 0.233572701945017 0.482022594046958
H11_0 H 0.550287889134948 0.356520509978731 0.650213422399753
H8_0 H 0.705006121945904 -0.053485436317464 0.445540238904367
C9_0 C 0.586391313034093 0.118782723981595 0.424967130765667
H10_0 H 0.476734988398743 0.298138355862515 0.430797439078905
H9_0 H 0.555270743441672 0.093650762202081 0.329531728327047
O1_1 O 0.330876009660465 -0.087655606340280 0.830924120608156
S1_1 S 0.233475238352557 -0.193773988706688 0.812239834072127
N3_1 N 0.096675915411989 -0.128217285811632 0.844369599937541
O2_1 O 0.311973976675221 -0.289940803177115 0.871779687417861
C6_1 C 0.161478306873135 -0.266895977692162 0.656503998447352
C1_1 C -0.015093892160214 -0.194992058529542 0.843112783739591
C7_1 C 0.206621043788953 -0.387958149844089 0.613913274742195
C11_1 C 0.066657872889255 -0.198640983325905 0.579300313284304
N1_1 N -0.129935924568957 -0.120600375547481 0.862248365297994
C2_1 C -0.029566134710358 -0.324855621998005 0.825638598362278
H7_1 H 0.278883217844923 -0.439333147462229 0.676284251367047
C8_1 C 0.157192765402421 -0.440891149068073 0.491629220141727
C10_1 C 0.017839430357420 -0.252582246984360 0.457484119910381
H11_1 H 0.033150102316037 -0.104154501453760 0.614637425257807
H1_1 H -0.122783617882432 -0.025043796415497 0.872924663956151
C5_1 C -0.255243785372844 -0.164265908943573 0.865822173762386
H2_1 H 0.060678678383984 -0.385654645695323 0.814167277178833
C3_1 C -0.156847202675525 -0.372275271212544 0.827913626955179
H8_1 H 0.190319423799630 -0.535719658648219 0.456841016236228
C9_1 C 0.063723906994116 -0.373161845414016 0.413928170520321
H10_1 H -0.054871614362384 -0.200395372453715 0.395974106847724
C4_1 C -0.270604739228160 -0.294736643376237 0.846798443789770
N2_1 N -0.354545286852730 -0.079480879948906 0.889368098929837
H3_1 H -0.167451179483684 -0.473045513948107 0.816411052951507
H9_1 H 0.024959983264695 -0.414124060092249 0.318619080751534
H4_1 H -0.368477310509813 -0.331156223107408 0.850679169624474
H5_1 H -0.456351915003928 -0.109485530112348 0.879957728238539
H6_1 H -0.351058835701849 0.012457160715920 0.887572114889015
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            194                                                 #
# Energy:          -17758.7007416 kJ/mol                               #
# Relative energy: 13.2614190 kJ/mol                                   #
# Density:         1.409801091 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_194
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.151784994037749
_cell_length_b 12.061846945323442
_cell_length_c 11.969291961212946
_cell_angle_alpha 99.705856899065409
_cell_angle_beta 78.070191740192911
_cell_angle_gamma 70.177425767715150
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.035363245104454 0.383979733590704 0.812964333777204
H1_0 H 0.075850499749881 0.290057331854698 0.800208751695996
C1_0 C -0.116929082844555 0.443665094582802 0.802532869647595
C5_0 C 0.132383902191992 0.439386772254070 0.846823025857263
C2_0 C -0.176858294532404 0.571506957135011 0.830250010484682
N3_0 N -0.184050411904673 0.365758284327202 0.763061966581856
C4_0 C 0.074172938749537 0.567356149882550 0.872586470229342
N2_0 N 0.277366246350223 0.369033980139084 0.854352174689463
H2_0 H -0.298040729519695 0.622965028681636 0.827010319480082
C3_0 C -0.079672434530392 0.630553659533716 0.864800462527258
S1_0 S -0.359197679312066 0.413470630892182 0.742842589959663
H4_0 H 0.150917527769243 0.612607473690119 0.898174961128779
H5_0 H 0.324070165993970 0.276185542861951 0.822008323966920
H6_0 H 0.356906770095390 0.409543360203669 0.865344401654926
H3_0 H -0.126813898816436 0.729941256253928 0.886384710601976
O1_0 O -0.377904780754663 0.302841333905201 0.685754585315584
O2_0 O -0.491585964687192 0.491402741953074 0.849117175018914
C6_0 C -0.356391875050657 0.500715111057606 0.636862776401807
C7_0 C -0.215340177259711 0.465423731636526 0.544549232991859
C11_0 C -0.495950878719736 0.600286252186461 0.645449207246722
H7_0 H -0.108196902092922 0.388050966831507 0.541100809716154
C8_0 C -0.214011578642055 0.530803312561241 0.459086514360021
C10_0 C -0.493962671783277 0.664125566862075 0.558665340328460
H11_0 H -0.603494203457572 0.627156012859343 0.719366772985086
H8_0 H -0.104084743000653 0.503990733773395 0.387080841759579
C9_0 C -0.353443544157002 0.629759621454020 0.465974971585314
H10_0 H -0.601033768113900 0.742309494402779 0.563813507960989
H9_0 H -0.354228690619312 0.680747191372455 0.399184143780057
O1_1 O 0.153033673667553 0.147441812564765 0.820740168458162
S1_1 S 0.301298240495671 0.037325505468701 0.760792107152201
N3_1 N 0.447253109354242 0.081314039443346 0.752897970628958
O2_1 O 0.299894351934388 -0.031071702597901 0.647138983043223
C6_1 C 0.304155019157051 -0.059010347350352 0.859365946029396
C1_1 C 0.605042601294675 0.004237925688324 0.702235010819834
C7_1 C 0.424562780888451 -0.091164956587670 0.916530902706437
C11_1 C 0.174758649361786 -0.096765236383127 0.881310266850949
N1_1 N 0.709463160405957 0.063773986246244 0.691133085971313
C2_1 C 0.673673018939575 -0.123335647811890 0.667043901428209
H7_1 H 0.523265279024159 -0.059824203930219 0.900126832118759
C8_1 C 0.417304093183030 -0.164318890790203 0.994680282155695
C10_1 C 0.166211664519363 -0.166490147772403 0.962203027840085
H11_1 H 0.079858494429602 -0.069241795412151 0.837825629418770
H1_1 H 0.659675238858791 0.157876578752055 0.706100014903842
C5_1 C 0.874482174646934 0.007958618868804 0.655145357955625
H2_1 H 0.596762159249143 -0.174702473118903 0.669821901830333
C3_1 C 0.842028246789616 -0.182955627630293 0.630799467357309
H8_1 H 0.511901800600715 -0.190136049585699 1.038718427832346
C9_1 C 0.288338393154129 -0.201911031547365 1.017684693049294
H10_1 H 0.061598996142830 -0.190619020355596 0.984870248683098
C4_1 C 0.944405711106042 -0.120418552086164 0.625709940454519
N2_1 N 0.960066013575850 0.078739488844806 0.648494473234468
H3_1 H 0.893321051099212 -0.282318463581005 0.607082185986534
H9_1 H 0.281677468380302 -0.258492087547041 1.078954472351266
H4_1 H 1.075487740959470 -0.166794341820105 0.596961749272221
H5_1 H 1.082452217661161 0.038917559812813 0.634729443863264
H6_1 H 0.906401720460580 0.171233846370931 0.683643888973673
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            195                                                 #
# Energy:          -17758.6263267 kJ/mol                               #
# Relative energy: 13.3358339 kJ/mol                                   #
# Density:         1.429009894 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_195
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 9.396975311016746
_cell_length_b 9.217173519734198
_cell_length_c 26.756414581347894
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.588316050407422 0.228707698822377 0.838950462545721
H1_0 H -0.678280849914197 0.235952176890530 0.861376972131275
C1_0 C -0.526348649953923 0.093238854753051 0.834823886757646
C5_0 C -0.537569996913487 0.351968718336635 0.816762426232080
C2_0 C -0.404662380541773 0.081931166419638 0.804853920740089
N3_0 N -0.597365479002061 -0.009640146079035 0.861144052705869
C4_0 C -0.415407453928571 0.340439448960235 0.786743846320517
N2_0 N -0.607060029444950 0.476726345053983 0.824979375502611
H2_0 H -0.356345345452263 -0.023550736504024 0.799483653874126
C3_0 C -0.351715630503163 0.205748501724212 0.781397837976615
S1_0 S -0.535303933754826 -0.168273585990138 0.871792343749041
H4_0 H -0.376989774705678 0.436020142050091 0.767288882218211
H5_0 H -0.698974968067367 0.480505745589047 0.845830313442229
H6_0 H -0.556881083687655 0.572820274305689 0.817781901137758
H3_0 H -0.257286505051132 0.196335970628851 0.758050839781967
O1_0 O -0.654178790661017 -0.249239460100208 0.894269468523363
O2_0 O -0.468245464145638 -0.238064301985339 0.828246967831634
C6_0 C -0.402342168167710 -0.147452314600444 0.918529940505421
C7_0 C -0.441643417924327 -0.150431481509343 0.968855280095483
C11_0 C -0.261857558031931 -0.119900040685365 0.904195753603603
H7_0 H -0.551526092573436 -0.171775432052699 0.979156942213404
C8_0 C -0.338602093612747 -0.124873556711228 1.005250102221945
C10_0 C -0.160314616674230 -0.091913414770526 0.940936660921559
H11_0 H -0.232243217182090 -0.121520868422865 0.864962020979275
H8_0 H -0.367346049595083 -0.126676254419276 1.044639928896525
C9_0 C -0.198711004355340 -0.093816912744274 0.991335755539112
H10_0 H -0.050984765245250 -0.068973213840112 0.929947181564970
H9_0 H -0.119838933942771 -0.072729137567837 1.020193684250688
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            196                                                 #
# Energy:          -17758.5948362 kJ/mol                               #
# Relative energy: 13.3673244 kJ/mol                                   #
# Density:         1.419914945 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_196
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 9.687954986635669
_cell_length_b 15.567073862518157
_cell_length_c 15.464916264347101
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.787144683534444 0.645379537915193 0.026822465986642
H1_0 H 0.797263709154041 0.711388474415969 0.028178171329370
C1_0 C 0.904777581115054 0.596780739512087 0.013852690979333
C5_0 C 0.656026642642697 0.612854129918511 0.031909803806698
C2_0 C 0.888213547976545 0.507372550984549 0.011843350603680
N3_0 N 1.021198445268649 0.644723962109339 0.005055093855070
C4_0 C 0.639779397008028 0.523303276439548 0.030422737048164
N2_0 N 0.550490752178239 0.668295624286849 0.039155438878982
H2_0 H 0.978587094189896 0.467280210666689 0.003028382733148
C3_0 C 0.756407286640953 0.472562943949655 0.021347876738933
S1_0 S 1.164129557202293 0.604826726971448 -0.026730323509514
H4_0 H 0.536754162235079 0.495952694721512 0.033347119985587
H5_0 H 0.560638318133462 0.732206172143067 0.023988680695486
H6_0 H 0.452459735302321 0.645987376227642 0.030170290133812
H3_0 H 0.743500357479584 0.403144408395256 0.019996091255147
O1_0 O 1.267640569100629 0.673241086986787 -0.010848979721574
O2_0 O 1.201967350976948 0.521273817905583 0.009354736016254
C6_0 C 1.152780916451389 0.593850241255511 -0.141591645532292
C7_0 C 1.258379856723154 0.549456342407425 -0.183946836655555
C11_0 C 1.043686544463136 0.630487144240211 -0.187579738974045
H7_0 H 1.342353072897990 0.519913299982894 -0.147890915933084
C8_0 C 1.253871209095256 0.542473812384422 -0.273763470246662
C10_0 C 1.039669676988890 0.621999361880000 -0.277349062774776
H11_0 H 0.962819356275820 0.665459727951481 -0.153977743533153
H8_0 H 1.335217707900218 0.508049843116249 -0.307709702568566
C9_0 C 1.145250402664893 0.578737787981909 -0.320624962912671
H10_0 H 0.953229128999326 0.649261303034067 -0.313020646768558
H9_0 H 1.144491018913943 0.573005435251778 -0.390804616733331
H10_1 H 0.719093228699067 0.731897633739863 -0.111880184043991
C10_1 C 0.670221204518338 0.711294860054807 -0.171615393492704
C11_1 C 0.609622312736313 0.773540344703130 -0.224186026273178
C9_1 C 0.667486944064341 0.624975794735086 -0.195669438616969
C6_1 C 0.547960468038214 0.748286482100840 -0.301523962361656
H11_1 H 0.610308165775083 0.840921732369805 -0.205621944833047
C8_1 C 0.603921508952900 0.600401831529224 -0.272894558919564
H9_1 H 0.713726358349372 0.576017132349492 -0.154541536937278
S1_1 S 0.482919657670394 0.827861093299794 -0.373370257492869
C7_1 C 0.544012254065107 0.661927905603263 -0.326256286496713
H8_1 H 0.600204426237914 0.532916088632937 -0.290960539409809
N3_1 N 0.333119273623194 0.798284558461541 -0.403282950061221
O1_1 O 0.569492263266686 0.820020659549400 -0.452077319787804
O2_1 O 0.490989603355780 0.910717818249272 -0.329369825724659
H7_1 H 0.493075241745121 0.643154014706285 -0.386082644343957
C1_1 C 0.215707015438159 0.821655721751141 -0.361341313054686
N1_1 N 0.097490680444678 0.796722242051153 -0.404497310268293
C2_1 C 0.198427933796227 0.868416975448474 -0.284836231386586
H1_1 H 0.107865757968622 0.758861044681939 -0.458723936486553
C5_1 C -0.033926660077694 0.817166081821360 -0.379600111678588
H2_1 H 0.288504889183462 0.889522964135345 -0.249250414526394
C3_1 C 0.065357067594277 0.889881192620433 -0.258044632493502
C4_1 C -0.050966522195140 0.865616743529389 -0.303969419849086
N2_1 N -0.138851126591193 0.788831843829567 -0.428484276425491
H3_1 H 0.052611568257066 0.927913440925842 -0.199565241517667
H4_1 H -0.154107305738715 0.883243207163679 -0.283379917006075
H5_1 H -0.236044767583765 0.811870533799752 -0.418515254762600
H6_1 H -0.126062526296823 0.757321390303756 -0.486267897872617
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            197                                                 #
# Energy:          -17758.5854055 kJ/mol                               #
# Relative energy: 13.3767551 kJ/mol                                   #
# Density:         1.40488826 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'2_rank_197
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.578475426009856
_cell_length_b 23.318484664208381
_cell_length_c 9.586749021633961
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 85.422399971992093
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.293934122186964 0.177155492470563 -0.852051747434225
H1_0 H -0.388393750646438 0.165236345306886 -0.841440649987292
C1_0 C -0.228501078132823 0.175419254402265 -0.733863770957803
C5_0 C -0.242075061887267 0.189182116812697 -0.983566279923688
C2_0 C -0.097393281347885 0.185498333442150 -0.751196022902928
N3_0 N -0.305624448948970 0.165343567287585 -0.617025003826998
C4_0 C -0.111070055672397 0.199720110177205 -1.001449214271311
N2_0 N -0.320212788875400 0.189845343295334 -1.086229681649061
H2_0 H -0.042904136982030 0.184291281142747 -0.660350112634736
C3_0 C -0.041573608099432 0.197443358162572 -0.884862478743812
S1_0 S -0.260555545501942 0.147307205979241 -0.469822640799106
H4_0 H -0.068381449545381 0.210542742261556 -1.104791475475582
H5_0 H -0.286471364385383 0.193229103864527 -1.188199530921370
H6_0 H -0.413825831853960 0.178042038166067 -1.071658124781284
H3_0 H 0.060196190330794 0.205511574866273 -0.896786427171687
O1_0 O -0.125201244902933 0.152546978306100 -0.451273854526198
O2_0 O -0.345014878564388 0.178256120332291 -0.364659244016229
C6_0 C -0.300616567079040 0.073359501646266 -0.453820979862691
C7_0 C -0.383222724553923 0.054019989323659 -0.343227457361974
C11_0 C -0.245629537156030 0.035438239313011 -0.554252939065208
H7_0 H -0.423879506253448 0.084092045669419 -0.265197774834007
C8_0 C -0.411604275901962 -0.004347393928373 -0.334098892886694
C10_0 C -0.274264765633792 -0.022704255148920 -0.543506733314987
H11_0 H -0.181691939178985 0.051503444912689 -0.640152246679198
H8_0 H -0.475424095581186 -0.020766329579839 -0.248873066211951
C9_0 C -0.357437699717734 -0.042478477459561 -0.433323618725622
H10_0 H -0.232128246009037 -0.052608585118944 -0.621171344533985
H9_0 H -0.380674565576714 -0.087756982366993 -0.423600405624111
O2_1 O -0.528611576941806 0.126684826809134 -0.864516553030809
S1_1 S -0.643670920437618 0.138428305869931 -0.937157443052060
N3_1 N -0.593232899309422 0.154975976494062 -1.093389027742768
O1_1 O -0.730152537567103 0.180123235841071 -0.865210038191183
C6_1 C -0.725438126429712 0.071564600628762 -0.941798929367754
C1_1 C -0.671630996617777 0.164544140734605 -1.196555409495567
C7_1 C -0.836274084613459 0.062621279392190 -0.855483060730022
C11_1 C -0.671371179350011 0.027621242506334 -1.025755151070755
N1_1 N -0.608069518044381 0.176972807845529 -1.324625798643992
C2_1 C -0.804186693154409 0.161776750132585 -1.191829538379168
H7_1 H -0.876618339869974 0.097437874548367 -0.790867339797034
C8_1 C -0.892931122084867 0.008546622223026 -0.852970429988773
C10_1 C -0.728822498107130 -0.026160733178594 -1.022601954502488
H11_1 H -0.584609159376798 0.035603540701831 -1.091639339714311
H1_1 H -0.509778208249080 0.177569572445808 -1.330158576700844
C5_1 C -0.664795358029731 0.185611197767646 -1.446053958917564
H2_1 H -0.858226463383472 0.152166039208042 -1.093734438504950
C3_1 C -0.864506099466741 0.170434548723600 -1.314464173577700
H8_1 H -0.978979629228299 0.000918230661840 -0.785416607694121
C9_1 C -0.839483466125160 -0.035723923808601 -0.936003597099287
H10_1 H -0.685932673599158 -0.060636309596430 -1.086626042461981
C4_1 C -0.797491215534849 0.182455867428312 -1.441214674051399
N2_1 N -0.590672268773875 0.195941765420345 -1.564341211969961
H3_1 H -0.967305189794268 0.166880753757091 -1.312771065419305
H9_1 H -0.884011275271108 -0.077872449394714 -0.933454089336743
H4_1 H -0.844524642922806 0.188756104124158 -1.536664300579558
H5_1 H -0.494347768124350 0.189389916071243 -1.571901224969707
H6_1 H -0.632922220081461 0.196257533223450 -1.655974163703475
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            198                                                 #
# Energy:          -17758.3987238 kJ/mol                               #
# Relative energy: 13.5634368 kJ/mol                                   #
# Density:         1.497921309 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_198
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 12.504288313422908
_cell_length_b 7.317490581177675
_cell_length_c 24.162332229918448
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.399549974930182 0.797737958490278 0.498444939467055
H1_0 H -0.416086280143464 0.694926492647448 0.526162578211575
C1_0 C -0.432078118076199 0.770467397131542 0.444464985121731
C5_0 C -0.357719353807163 0.957391205973442 0.518469329495256
C2_0 C -0.416498958373058 0.915499629511953 0.407397571172245
N3_0 N -0.475673550147818 0.603976010695432 0.435673227379925
C4_0 C -0.345620978169690 1.104377998230396 0.481686689932533
N2_0 N -0.328850051175155 0.963075753986635 0.571969049747695
H2_0 H -0.441636328833882 0.900945904117721 0.364678429927891
C3_0 C -0.374672108588419 1.079783689756697 0.426854797608008
S1_0 S -0.542241144415620 0.561061366091672 0.381313082331197
H4_0 H -0.316500569331357 1.234226648122674 0.497189930960166
H5_0 H -0.347919824785720 0.854928307605169 0.596552415240460
H6_0 H -0.322038771248775 1.087645635104019 0.590639757051302
H3_0 H -0.366381770718751 1.193192954363114 0.398110011018014
O1_0 O -0.581032378441803 0.372460532449281 0.388650952182080
O2_0 O -0.625157879068329 0.696406404405744 0.367855622178378
C6_0 C -0.453186647035660 0.557050266731839 0.323376184895834
C7_0 C -0.349130916507317 0.490774163114848 0.330033282758335
C11_0 C -0.489016264576840 0.619013066431070 0.271940339561142
H7_0 H -0.320787403865700 0.450275792568102 0.370812895330275
C8_0 C -0.281280044984923 0.482439933454428 0.284329658289756
C10_0 C -0.420081444900154 0.611290156079377 0.226581847610657
H11_0 H -0.569196259891664 0.675225879008239 0.267962819898914
H8_0 H -0.200347472201343 0.430049053887729 0.289221643320547
C9_0 C -0.316651772205010 0.542085768720812 0.232557058618447
H10_0 H -0.446613099957746 0.663203070917634 0.186678376574102
H9_0 H -0.262780573564515 0.537787256550346 0.197187414610298
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            199                                                 #
# Energy:          -17758.3775661 kJ/mol                               #
# Relative energy: 13.5845945 kJ/mol                                   #
# Density:         1.390538856 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_199
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.707370689285238
_cell_length_b 11.068717402301429
_cell_length_c 11.862968284359660
_cell_angle_alpha 83.680113421024302
_cell_angle_beta 85.092669337428759
_cell_angle_gamma 108.607175118433986
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.633934959870893 0.193265161214598 0.307400071703562
H1_0 H 0.606417381597294 0.095414930801164 0.331095740416386
C1_0 C 0.780494652480723 0.265110554607649 0.279751991207976
C5_0 C 0.521509407155553 0.242442772441536 0.309055602548569
C2_0 C 0.814963738545780 0.398094844788078 0.246625389486642
N3_0 N 0.868780241614935 0.192285602961943 0.289853463695191
C4_0 C 0.555781336782714 0.375646363412999 0.276361732256189
N2_0 N 0.385246074997052 0.160302746642003 0.339758881432964
H2_0 H 0.928935099527096 0.457966473393447 0.225425954195389
C3_0 C 0.701786772959270 0.450324303520963 0.245589654081903
S1_0 S 1.041476398421909 0.243058511144723 0.255612646332040
H4_0 H 0.467749121485714 0.416374993072522 0.276612673404889
H5_0 H 0.360228612210886 0.063159932862941 0.364201365327623
H6_0 H 0.297299092968817 0.191649051497679 0.337809923610837
H3_0 H 0.729483428040194 0.553655272013058 0.219788854231758
O1_0 O 1.116457292538145 0.379806179989525 0.257878062198484
O2_0 O 1.095694370915623 0.154211053445019 0.327248203520822
C6_0 C 1.073212172717588 0.213104275060108 0.112207068188998
C7_0 C 1.005079635869355 0.260511272582638 0.026891372710194
C11_0 C 1.168617207343870 0.145742538680924 0.086542027935158
H7_0 H 0.930645857970599 0.312824226210172 0.047581684531027
C8_0 C 1.032062179872592 0.238716879528801 -0.085055282849590
C10_0 C 1.196306148999434 0.125971789280170 -0.026094039915082
H11_0 H 1.219893383743901 0.109075728927555 0.154246842374374
H8_0 H 0.977584287690212 0.273590935165516 -0.151610786608369
C9_0 C 1.127885848164639 0.171745285547725 -0.111534776298421
H10_0 H 1.270896263990753 0.073965849093415 -0.047072573602362
H9_0 H 1.149259492994424 0.154708828014680 -0.198805184033295
O2_1 O 0.502367668232532 -0.081295295063728 0.373265891383054
S1_1 S 0.364455020334434 -0.188858359511157 0.373547593377941
N3_1 N 0.239893048031177 -0.125246500828106 0.388896272775248
O1_1 O 0.347670996587812 -0.305124332661264 0.452504691470579
C6_1 C 0.367605771194195 -0.230262151690007 0.232374763376811
C1_1 C 0.094593792701375 -0.194830884683246 0.405116521216660
C7_1 C 0.360853802188211 -0.354597541175126 0.215819069832235
C11_1 C 0.376611198854550 -0.136602287661246 0.140033240284053
N1_1 N 0.006822460422176 -0.118555981846349 0.397890481839181
C2_1 C 0.023843250059006 -0.328267207059975 0.427716624002639
H7_1 H 0.348575544591439 -0.426647848953339 0.289415745537747
C8_1 C 0.366194538926794 -0.385098192638016 0.104767110997378
C10_1 C 0.381209385636786 -0.168285995002467 0.029775554760173
H11_1 H 0.378577829749426 -0.040800525882506 0.155058526894287
H1_1 H 0.057024318011449 -0.020563297273730 0.376316174053316
C5_1 C -0.142875941281059 -0.163376662257061 0.414910936077188
H2_1 H 0.088670694941891 -0.391716803524699 0.433251400397242
C3_1 C -0.129170962873968 -0.376757229716795 0.445494138161532
H8_1 H 0.358913520907763 -0.482558097302707 0.091400110983039
C9_1 C 0.377231989413036 -0.292115858004948 0.012040239730624
H10_1 H 0.386770032311959 -0.096690853926813 -0.042712381121540
C4_1 C -0.214107881838099 -0.297128664315380 0.440192710915825
N2_1 N -0.212660232946447 -0.076851411429630 0.405857910296076
H3_1 H -0.184216792901342 -0.480553554865200 0.464131244170834
H9_1 H 0.381339849778001 -0.316676115186955 -0.074190818151780
H4_1 H -0.333195482720077 -0.334684333213878 0.454029257314375
H5_1 H -0.324053850296108 -0.107226315184086 0.408914998773606
H6_1 H -0.161279221145086 0.018705274523483 0.374097118258950
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            200                                                 #
# Energy:          -17758.3572402 kJ/mol                               #
# Relative energy: 13.6049203 kJ/mol                                   #
# Density:         1.371940997 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_200
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.426045576981785
_cell_length_b 10.849178562119834
_cell_length_c 9.506826037762920
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.487125278598356
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.064928134653528 0.097848879527718 0.322140478758531
H1_0 H -0.062117114181225 0.192542054229368 0.330338366388607
C1_0 C -0.077292488993965 0.032474246630306 0.443329555460100
C5_0 C -0.058487985171139 0.048541643894767 0.190612085780620
C2_0 C -0.084749218753510 -0.095032799633906 0.429330130615644
N3_0 N -0.079941294572980 0.106025312235696 0.558914001716499
C4_0 C -0.066815998271909 -0.078688341774509 0.175476556794677
N2_0 N -0.043420529367451 0.125768940154801 0.085068899032454
H2_0 H -0.093154645312688 -0.150433242253081 0.522687593272153
C3_0 C -0.079489511694902 -0.147813413736578 0.295513921415608
S1_0 S -0.096101949927808 0.060937090593794 0.713608280810411
H4_0 H -0.061676949092793 -0.119684093702928 0.071428826665889
H5_0 H -0.048140761510547 0.097844696031957 -0.016234783313093
H6_0 H -0.048139417571436 0.219125471829305 0.097548043436559
H3_0 H -0.085026442617445 -0.246976361485907 0.285654800993186
O1_0 O -0.085910482870084 -0.069289833639910 0.743015487649823
O2_0 O -0.067161760390705 0.147187250253083 0.807095695834326
C6_0 C -0.170632738349431 0.088284428028727 0.744132295747900
C7_0 C -0.189703361574928 0.155557434929197 0.862266286693933
C11_0 C -0.209110923218092 0.036968599792724 0.652182356313696
H7_0 H -0.159075278444327 0.194488194242114 0.932793115170196
C8_0 C -0.248330446137037 0.170908589815320 0.888686697607956
C10_0 C -0.267500139780443 0.053818469826966 0.679096709910251
H11_0 H -0.193453719448286 -0.015617564253837 0.560805499752397
H8_0 H -0.264009147637870 0.221230544992898 0.981655626137665
C9_0 C -0.287070311635739 0.120499202081883 0.797402797574146
H10_0 H -0.297796862885402 0.014087594053396 0.608123808358872
H9_0 H -0.332546726804963 0.132999531774812 0.820018916381615
H10_1 H -0.194329722783857 -0.027503351083980 0.286887675260154
C10_1 C -0.230164378240960 -0.055380789868604 0.224928454814760
C11_1 C -0.281249428353097 0.010557774310935 0.235021936337523
C9_1 C -0.224464892247994 -0.156538646509032 0.134320350527545
C6_1 C -0.326494662493734 -0.026156541223548 0.153502180784654
H11_1 H -0.285883513100440 0.090537981233025 0.303711376610721
C8_1 C -0.269825705561223 -0.191853782789149 0.052901368575927
H9_1 H -0.184361320419277 -0.207321219727783 0.127270172833480
S1_1 S -0.390407502195538 0.063626445042194 0.156581509417640
C7_1 C -0.321188913143603 -0.126667151730031 0.062249513573623
H8_1 H -0.265333761668986 -0.269744087206787 -0.019036488122496
N3_1 N -0.403134062466441 0.110920370034080 0.313430867964046
O1_1 O -0.435322645833359 -0.012967594770334 0.097230345433097
O2_1 O -0.376392941912374 0.175440736016322 0.073939382775646
H7_1 H -0.356778589386295 -0.152822924442717 -0.001029427965591
C1_1 C -0.416545535373566 0.033306272201832 0.422176876118106
N1_1 N -0.419831214840525 0.092537697729250 0.550618268089507
C2_1 C -0.427155252120634 -0.093881762085583 0.422265080799368
H1_1 H -0.407888758268775 0.184816608646670 0.551673915295080
C5_1 C -0.435069717984126 0.038178984184625 0.676179641272945
H2_1 H -0.425709066271657 -0.143675959254113 0.323236801955548
C3_1 C -0.441692188816763 -0.152518654282804 0.549771500794989
C4_1 C -0.446196056119133 -0.089120860861868 0.676493412237069
N2_1 N -0.438747017894140 0.109418099748266 0.791878890465853
H3_1 H -0.450504947512046 -0.251274533093362 0.550181992027346
H4_1 H -0.459251452979200 -0.133822199408778 0.774861898859618
H5_1 H -0.426293574569830 0.200035630375706 0.791640761005784
H6_1 H -0.446474690955099 0.068496136713218 0.887139256950692
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            201                                                 #
# Energy:          -17758.3277062 kJ/mol                               #
# Relative energy: 13.6344544 kJ/mol                                   #
# Density:         1.400068295 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_201
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -x,y+1/2,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 10.905575462356953
_cell_length_b 23.450878226281020
_cell_length_c 9.248942550018578
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.408728552424109 0.066257133273132 0.320182575762312
H1_0 H 0.316073042554453 0.076381086696474 0.316621226871581
C1_0 C 0.465452314615093 0.072664823975719 0.452083691085983
C5_0 C 0.467942181791874 0.057518102969007 0.192530913933992
C2_0 C 0.593754050153736 0.069989912028385 0.454601656389985
N3_0 N 0.384631869660516 0.081452846686495 0.562131491539449
C4_0 C 0.596584248274453 0.053812659230151 0.194640832816887
N2_0 N 0.399756415433391 0.053696010105302 0.071526339345671
H2_0 H 0.641086621562631 0.074227186008178 0.557108270260740
C3_0 C 0.657045366369366 0.060662796290442 0.325512491633319
S1_0 S 0.427964952979227 0.109717847117549 0.709362674846293
H4_0 H 0.644908021473216 0.045964974545755 0.093935411934541
H5_0 H 0.443869423821588 0.057768093192715 -0.025180811302388
H6_0 H 0.308530405368430 0.064493451748220 0.071927868991599
H3_0 H 0.756961969427013 0.058730776546333 0.327181516269297
O1_0 O 0.316975322556743 0.115118540306324 0.799541312307743
O2_0 O 0.531043097969838 0.081804764330713 0.784375925727260
C6_0 C 0.473233853804414 0.180946770076843 0.668570950291976
C7_0 C 0.403076332927362 0.212088713292249 0.569741649315856
C11_0 C 0.569252337527814 0.206099348752328 0.744897526850578
H7_0 H 0.329726932093486 0.191139265690954 0.510350251350308
C8_0 C 0.428811790179881 0.269622762569093 0.549047771424188
C10_0 C 0.593398018496497 0.263934095280299 0.724068590617280
H11_0 H 0.622150111664772 0.180684588155783 0.820974711772671
H8_0 H 0.375798226037004 0.294501268194017 0.471882360661263
C9_0 C 0.523486596234315 0.295513942087131 0.626696492886751
H10_0 H 0.666159109713759 0.284634616472396 0.784968821765285
H9_0 H 0.543485439036355 0.340516282563826 0.610666090734874
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            202                                                 #
# Energy:          -17758.3250469 kJ/mol                               #
# Relative energy: 13.6371137 kJ/mol                                   #
# Density:         1.397879812 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_202
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.823435828608304
_cell_length_b 9.469902213390617
_cell_length_c 12.741688872412498
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.918221820577401
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.930525195818899 0.189441025375165 0.866880531032779
H1_0 H -0.991134604247481 0.179380992108262 0.802926730236855
C1_0 C -0.873669303607795 0.069023499588221 0.907548012140817
C5_0 C -0.913088650683164 0.322421472266627 0.905532568714832
C2_0 C -0.796441808150587 0.085333427052751 0.997032893296309
N3_0 N -0.902636956525917 -0.050345082439725 0.853399891048915
C4_0 C -0.835233722565141 0.338885457087675 0.995008620883867
N2_0 N -0.972195018715251 0.430183129087696 0.855877215167395
H2_0 H -0.755367564602065 -0.008140758039653 1.033271232978060
C3_0 C -0.779102991987738 0.219692925877130 1.039263953943107
S1_0 S -0.809264301028078 -0.187820452714032 0.859156666681215
H4_0 H -0.821886873601825 0.443799097445666 1.027548973079625
H5_0 H -0.939206261560818 0.530031580707545 0.870463883382448
H6_0 H -1.011464846898922 0.419001151468329 0.782533972446242
H3_0 H -0.719513018514186 0.231229224009336 1.109262889741569
O1_0 O -0.772775181685225 -0.233128758448920 0.964272356406704
O2_0 O -0.878678554419884 -0.295944781460930 0.797015038348957
C6_0 C -0.657224156159936 -0.141479555863455 0.787057932963508
C7_0 C -0.549006385413807 -0.079707016766893 0.838701734595954
C11_0 C -0.653756339392323 -0.155528172569209 0.677799650925404
H7_0 H -0.552018094850161 -0.072852399739362 0.923933606351210
C8_0 C -0.438081808460917 -0.027528490855167 0.779111460090140
C10_0 C -0.540647200909240 -0.106530254365652 0.619645732406266
H11_0 H -0.737802577679368 -0.204430956874688 0.638189001511226
H8_0 H -0.354370434650412 0.024198811011248 0.817453935973752
C9_0 C -0.434017141018314 -0.040295748368534 0.669989393505937
H10_0 H -0.536939607605596 -0.120302254325305 0.534778193715297
H9_0 H -0.347292571940560 0.001276139040641 0.624342155637544
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            203                                                 #
# Energy:          -17758.2800371 kJ/mol                               #
# Relative energy: 13.6821235 kJ/mol                                   #
# Density:         1.449069384 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_203
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.509255414996719
_cell_length_b 9.496957648624845
_cell_length_c 21.591238360091278
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 75.555689310795046
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.630523009253216 0.629014182049658 0.972263691639932
H1_0 H -0.609082807168375 0.600691391374021 1.014002740829516
C1_0 C -0.656528770622335 0.522673973053563 0.934266038969014
C5_0 C -0.635804844692936 0.769254921056278 0.959419090947424
C2_0 C -0.694182351793475 0.563797000435758 0.880039186168470
N3_0 N -0.640844814714969 0.391918488890109 0.955714242454840
C4_0 C -0.672186113762622 0.810170755907913 0.904791317631741
N2_0 N -0.608252348249544 0.862155452853247 1.000770061857247
H2_0 H -0.712322827860489 0.483509295886983 0.848201748148163
C3_0 C -0.700521046609208 0.706106526026485 0.865952893014581
S1_0 S -0.653246679885234 0.255688041285087 0.915253544237540
H4_0 H -0.673985731759987 0.921370172352549 0.893581243372689
H5_0 H -0.554474925935760 0.832243567960483 1.029606447441124
H6_0 H -0.601504529037662 0.964215488483238 0.985526678724668
H3_0 H -0.724463477941868 0.736261997360713 0.822050733723522
O1_0 O -0.607188785167705 0.268458012547935 0.845585932301135
O2_0 O -0.599687936712004 0.139685459133834 0.944050358090829
C6_0 C -0.809888654335425 0.217196989610983 0.929276118819599
C7_0 C -0.886849218102353 0.246875160889445 0.988955423244931
C11_0 C -0.853313627823265 0.156813097312328 0.880471402621562
H7_0 H -0.851547270503239 0.295192764554706 1.026182188569088
C8_0 C -1.008535895496253 0.215154862067587 0.999818827168797
C10_0 C -0.975379757102957 0.126292528662096 0.891861935471652
H11_0 H -0.792619271962562 0.135688236540547 0.833990160415391
H8_0 H -1.069274472024010 0.237533380419417 1.046142083638695
C9_0 C -1.052867202029796 0.154984271640876 0.951300650771398
H10_0 H -1.010059849954257 0.082073349964168 0.853571863577955
H9_0 H -1.148132839401236 0.131554030374373 0.959613663311099
O1_1 O -0.639085530492131 0.623329075103788 1.105576654630790
S1_1 S -0.685288663956552 0.603657274053173 1.174836648769986
N3_1 N -0.635367749491408 0.465901314074180 1.202519862171340
O2_1 O -0.665506718294824 0.720166505174468 1.215360146703257
C6_1 C -0.844021547365370 0.583157849755344 1.189111540210368
C1_1 C -0.638157356202533 0.337253302701377 1.175668316515420
C7_1 C -0.916504799620151 0.614857393719434 1.249706764785216
C11_1 C -0.894315651049890 0.533614851221084 1.140671079556390
N1_1 N -0.606018650575049 0.228533762754115 1.210824133082529
C2_1 C -0.669681654661796 0.299729093244050 1.119235576683722
H7_1 H -0.876329306040618 0.656922813958782 1.286381741203449
C8_1 C -1.039921227882423 0.593563993823842 1.262117441790275
C10_1 C -1.017662669561113 0.510156930791044 1.153913266140242
H11_1 H -0.837873955571844 0.516759490183394 1.092804256559572
H1_1 H -0.591704266793000 0.252740552413123 1.254707800393538
C5_1 C -0.602087470288904 0.089551201359429 1.193686344892621
H2_1 H -0.686297597459280 0.380637241048659 1.087265117884132
C3_1 C -0.675229381852513 0.157915564806470 1.103621904977963
H8_1 H -1.097542619284763 0.620097997931658 1.308799423553157
C9_1 C -1.090125253782054 0.538615176878662 1.214673374364887
H10_1 H -1.057536518163508 0.472288804027266 1.116288427451647
C4_1 C -0.643554491921571 0.051684975154057 1.140106847976687
N2_1 N -0.562582188162731 -0.005388484318890 1.229607957645697
H3_1 H -0.701973803095035 0.130812759785224 1.060202549486140
H9_1 H -1.186239986956867 0.519261101988067 1.225277509251607
H4_1 H -0.644718744372923 -0.058828871994671 1.127564127460627
H5_1 H -0.507501487580899 0.019038427381559 1.258717954223628
H6_1 H -0.565951623216131 -0.108162217308107 1.216502621146057
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            204                                                 #
# Energy:          -17758.1982533 kJ/mol                               #
# Relative energy: 13.7639073 kJ/mol                                   #
# Density:         1.430380348 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_204
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 12.191569903015239
_cell_length_b 19.991506587039698
_cell_length_c 9.755146966631983
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 103.150778863050704
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.384542974100871 0.166541661048922 -0.951174008494106
H1_0 H -0.389789209033595 0.217867264624113 -0.961099788434490
C1_0 C -0.382284583744842 0.129413547540111 -1.069525123615483
C5_0 C -0.382944369403947 0.140578490960547 -0.821016981473145
C2_0 C -0.373829856236553 0.059922495842235 -1.053202762462166
N3_0 N -0.389546591175991 0.167685460868694 -1.186463676766828
C4_0 C -0.376356324080639 0.070755359244576 -0.804834810871175
N2_0 N -0.389706142444376 0.183671795527958 -0.718206586883727
H2_0 H -0.368044196180396 0.029310497428536 -1.142931542944529
C3_0 C -0.370545673360820 0.032109560180893 -0.921046327480099
S1_0 S -0.415168398997549 0.136717271515883 -1.340073774622230
H4_0 H -0.372589452717072 0.048874189540826 -0.701905573966848
H5_0 H -0.387260939301940 0.234729930306599 -0.728716191145970
H6_0 H -0.386212823309182 0.167648765771160 -0.618154173975328
H3_0 H -0.363054531533806 -0.021945642904367 -0.908516736340137
O1_0 O -0.405096267829312 0.193404646378001 -1.434223642609840
O2_0 O -0.351447607332468 0.077358031024896 -1.362054518898375
C6_0 C -0.561276865862588 0.114538039537166 -1.384516532035401
C7_0 C -0.635197712483442 0.139509860885087 -1.306784564559348
C11_0 C -0.600517891432522 0.075408219850003 -1.504518761108762
H7_0 H -0.603625482539363 0.169992168058348 -1.213927225773252
C8_0 C -0.750079969987556 0.126155129443436 -1.351444035482246
C10_0 C -0.715656034107691 0.063000884450700 -1.549153696225457
H11_0 H -0.541618658246918 0.054554348795224 -1.561799924933824
H8_0 H -0.807968959060314 0.146022923800294 -1.291595938012150
C9_0 C -0.790314845121465 0.088976080357548 -1.473473395978955
H10_0 H -0.746465220024018 0.031938030616207 -1.641423020193619
H9_0 H -0.880359115999762 0.080139745364487 -1.510204898295068
H9_1 H -0.589397532292468 0.203703845782775 -0.917659186769991
C9_1 C -0.677742664593630 0.190716622892329 -0.955090211280946
C8_1 C -0.718721168941384 0.130542123088432 -0.913880138378977
C10_1 C -0.750051647827338 0.234544489928622 -1.043810525086416
C7_1 C -0.832469444166033 0.114100806071199 -0.959171784707870
H8_1 H -0.661611372389110 0.096272740155445 -0.845714551750959
C11_1 C -0.864212370942826 0.219339087196944 -1.087814955079511
H10_1 H -0.717875532793875 0.280902973687343 -1.078122927635126
C6_1 C -0.904954479614135 0.159420220278052 -1.044577456364854
H7_1 H -0.864362926343743 0.066865741157191 -0.928490256013772
H11_1 H -0.921255704303077 0.253474285785090 -1.156059204657627
S1_1 S -1.052679141965358 0.142491572362585 -1.091392211044569
N3_1 N -1.098440291602830 0.168148965893547 -0.959726197170844
O1_1 O -1.101071777086009 0.189199347775337 -1.206417155656208
O2_1 O -1.067273446717630 0.071509393137616 -1.125782395525151
C1_1 C -1.093053716572461 0.131251262807622 -0.841688326570677
N1_1 N -1.111062145252372 0.168453383500779 -0.729253921180147
C2_1 C -1.074992220622098 0.062528195234147 -0.819609363486701
H1_1 H -1.117763670501787 0.219642699517783 -0.740829302409794
C5_1 C -1.117177749537748 0.142698510602945 -0.601188012860808
H2_1 H -1.060148337947127 0.031233756213962 -0.904047239633371
C3_1 C -1.081090417879161 0.035096275069161 -0.690399002028414
C4_1 C -1.103558925021446 0.073312306486434 -0.581284270373330
N2_1 N -1.136296739397634 0.184869794332442 -0.502763669029429
H3_1 H -1.069038992626630 -0.018617001685749 -0.676490295955403
H4_1 H -1.111722391170188 0.051794156157964 -0.481861793717531
H5_1 H -1.133559582947343 0.235944459165385 -0.512076322531977
H6_1 H -1.132838580026386 0.167981563809315 -0.403227563549241
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            205                                                 #
# Energy:          -17758.1835624 kJ/mol                               #
# Relative energy: 13.7785982 kJ/mol                                   #
# Density:         1.448289892 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_205
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.350892515000801
_cell_length_b 8.090195081667378
_cell_length_c 22.584425150096635
_cell_angle_alpha 94.575151279069686
_cell_angle_beta 91.139525120236058
_cell_angle_gamma 98.527853020033518
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.683336616261243 0.616428235944054 0.188166410385438
H1_0 H 0.777320842552682 0.526783291616922 0.195915350851173
C1_0 C 0.474088385426463 0.561371714008036 0.170246891245728
C5_0 C 0.775606978772799 0.780949256225285 0.193877352396751
C2_0 C 0.359157052573640 0.679794470275348 0.148805317168829
N3_0 N 0.411781354531169 0.395663282996469 0.176385747316176
C4_0 C 0.659520942623528 0.900491692376252 0.172877911747741
N2_0 N 0.972308497250343 0.817999844527295 0.218444151100162
H2_0 H 0.194609623081789 0.641711668739721 0.134147496095886
C3_0 C 0.454367385045446 0.847165083092592 0.150227920202401
S1_0 S 0.171892588024334 0.308810888141186 0.162881237553222
H4_0 H 0.730676874462767 1.031517982234832 0.177084045244390
H5_0 H 1.044596392801566 0.939313516445174 0.219655889494558
H6_0 H 1.030103069403046 0.740829698450930 0.246701469414545
H3_0 H 0.361329892970751 0.940208314306192 0.135739925130751
O1_0 O 0.158840034832518 0.139887615830748 0.183001624529556
O2_0 O 0.009584630926188 0.406024625047345 0.186570634431030
C6_0 C 0.125749237731048 0.282966193092495 0.084125149068771
C7_0 C -0.084178121686135 0.235960836528931 0.062485743471808
C11_0 C 0.294687113551703 0.302932048279721 0.045485917109087
H7_0 H -0.214091266200467 0.223035984709889 0.093327245605562
C8_0 C -0.123913851344696 0.204950254653206 0.001429952855456
C10_0 C 0.252705168452683 0.273634888337363 -0.015641162183726
H11_0 H 0.456712060120083 0.341355504126219 0.063160013029678
H8_0 H -0.286509596087244 0.165462053047886 -0.015750535777900
C9_0 C 0.044294160245267 0.222910082763820 -0.037565707404838
H10_0 H 0.383245280623828 0.289520525647828 -0.046216186223099
H9_0 H 0.013435663490858 0.195732098280014 -0.085174741081238
H1_1 H 0.745609808098787 0.499471883759512 0.300274666163345
N1_1 N 0.837976828625099 0.410162297976152 0.309548646147997
C1_1 C 1.047305670101085 0.465603926212091 0.327368692713360
C5_1 C 0.744368466984765 0.246036345122288 0.305024632515641
C2_1 C 1.161132102266903 0.347930662643379 0.349879534489549
N3_1 N 1.110686458504334 0.630077683469798 0.319713289009741
C4_1 C 0.858898897910829 0.127371014828224 0.327371695043802
N2_1 N 0.548186329760121 0.208635589019894 0.280059029002120
H2_1 H 1.326526102277248 0.385337979269145 0.363838944089307
C3_1 C 1.064418715005522 0.181362975252808 0.349759844027047
S1_1 S 1.349050849085623 0.718222440958904 0.335347681045028
H4_1 H 0.787118681742247 -0.003553248818099 0.324247458014807
H5_1 H 0.474651009686492 0.087794502269630 0.279510945326708
H6_1 H 0.491414291914145 0.284762713244810 0.251297856600948
H3_1 H 1.157225258062007 0.089030124321813 0.364917613890647
O1_1 O 1.360201359469230 0.888477917651692 0.316609529363593
O2_1 O 1.514375568809233 0.623472871749941 0.312275866577233
C6_1 C 1.384078458404508 0.738587015960561 0.414409384373999
C7_1 C 1.226799715099913 0.798346528094819 0.448958458744805
C11_1 C 1.569151264968707 0.699189268072267 0.440628043434550
H7_1 H 1.082629689001621 0.826866372263298 0.427650077729757
C8_1 C 1.257162125657767 0.820297666507638 0.510490755992041
C10_1 C 1.597784175545248 0.721485028011939 0.502322468176891
H11_1 H 1.687988997867907 0.650814096503250 0.412836773694621
H8_1 H 1.136495620340396 0.867182488757632 0.537999311105628
C9_1 C 1.442697092668313 0.782598368922982 0.537144109207932
H10_1 H 1.740724222444959 0.689351326610459 0.523181746134962
H9_1 H 1.465266406785705 0.801688986482381 0.585250097097329
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            206                                                 #
# Energy:          -17758.1193045 kJ/mol                               #
# Relative energy: 13.8428560 kJ/mol                                   #
# Density:         1.471366427 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_206
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 17.444416487167896
_cell_length_b 7.630928201930716
_cell_length_c 16.908081983120507
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.451797012734873 0.690182213543814 0.443905579560233
H1_0 H 0.428369809802088 0.785196074563706 0.480367080504787
C1_0 C 0.524019570984486 0.721570037921387 0.413995056763113
C5_0 C 0.412253924619406 0.537314126270084 0.435642738302260
C2_0 C 0.558031379428051 0.587124917168227 0.369653551808925
N3_0 N 0.550530536414734 0.883050799099567 0.432686216607662
C4_0 C 0.446758893475472 0.401334506163127 0.392475272666571
N2_0 N 0.342246737973742 0.525306050444052 0.468808770922520
H2_0 H 0.614634121851347 0.605952695857962 0.344520343349433
C3_0 C 0.518841057145818 0.429291841395231 0.360212426704385
S1_0 S 0.637500064128465 0.937589950381239 0.425589034736686
H4_0 H 0.416893555469866 0.277332121076738 0.386732615570448
H5_0 H 0.321225300164514 0.626440156131975 0.501457307889146
H6_0 H 0.322988237593125 0.403037684403491 0.483657805971820
H3_0 H 0.546332165449334 0.323948921346670 0.327285192172165
O1_0 O 0.641499294174281 1.122151548268701 0.451131573413188
O2_0 O 0.691338862119972 0.820154837663501 0.466843663796689
C6_0 C 0.663734819966922 0.934675873607524 0.323686340313110
C7_0 C 0.607977451820448 0.977777971678162 0.267693926578418
C11_0 C 0.737631520290818 0.886321813895547 0.300773883484336
H7_0 H 0.550435533061387 1.010679223691978 0.287549875635139
C8_0 C 0.626321897211474 0.972088685271785 0.187598500416152
C10_0 C 0.755748336731562 0.884554742503099 0.220412595132627
H11_0 H 0.779426845745505 0.847434725983390 0.345241813053687
H8_0 H 0.582498483069841 1.000455929279511 0.143477279375129
C9_0 C 0.700347925019113 0.926457942487159 0.163937836762424
H10_0 H 0.813299651444917 0.848213969525331 0.201868458745442
H9_0 H 0.714569291371407 0.923884272988247 0.101381232316994
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            207                                                 #
# Energy:          -17757.9806434 kJ/mol                               #
# Relative energy: 13.9815172 kJ/mol                                   #
# Density:         1.462139406 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_207
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.648014625866962
_cell_length_b 10.897746985068370
_cell_length_c 13.108651755649664
_cell_angle_alpha 114.522326726407130
_cell_angle_beta 64.830022953314838
_cell_angle_gamma 97.062894041873875
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.048055822985298 0.890756880298626 0.132634146690437
H1_0 H 0.059495884935589 0.796265793828090 0.129706962074792
C1_0 C 0.162552457343508 0.977135089122735 0.146123730747870
C5_0 C -0.082747910523695 0.924180400091928 0.131215021330992
C2_0 C 0.138668985428875 1.110278944723032 0.164742587697462
N3_0 N 0.283386563287311 0.914349098632574 0.135835577337177
C4_0 C -0.108416946802720 1.058156130270473 0.152392512778878
N2_0 N -0.179566916112347 0.825814585688763 0.111796114833145
H2_0 H 0.228629795871229 1.179223332323922 0.170606498473425
C3_0 C 0.003288237019956 1.148100403321398 0.168392105725819
S1_0 S 0.424868989420033 0.987240210374133 0.162552870282856
H4_0 H -0.209639310401431 1.085961197767406 0.148225494738172
H5_0 H -0.273415954997868 0.848530630804198 0.103785153137438
H6_0 H -0.135389990592831 0.728094939194301 0.061068547008237
H3_0 H -0.011774145519494 1.250744624444678 0.179529780206847
O1_0 O 0.548069009561715 0.878767677797109 0.097526514359130
O2_0 O 0.468901154297683 1.110057391351631 0.140346439733288
C6_0 C 0.369044678465978 1.037246924685886 0.323965088331897
C7_0 C 0.461615508845295 1.124171928861763 0.377115591102893
C11_0 C 0.238827632653014 0.990144141884181 0.394758083222129
H7_0 H 0.561009291722798 1.162349871075541 0.321495795144436
C8_0 C 0.424347213271543 1.162089777432902 0.501506568159289
C10_0 C 0.202251309870170 1.029187193146142 0.519529769683999
H11_0 H 0.167036956432191 0.923891945083283 0.352245096125990
H8_0 H 0.496663290150808 1.229114606302589 0.543100164678673
C9_0 C 0.294894969837256 1.114854852977551 0.572970186544053
H10_0 H 0.101012489215595 0.992222397633816 0.574935236516652
H9_0 H 0.266156110937665 1.145320488048922 0.670297710375269
O1_1 O 0.033368076451387 0.654939742120891 0.174497675657651
S1_1 S 0.023904955148173 0.516463115166073 0.168367565909234
N3_1 N 0.183391416735006 0.438974447277848 0.119613283269837
O2_1 O -0.052868848766010 0.422686752890874 0.093348190280109
C6_1 C -0.089468421579086 0.533294863210164 0.323186221601168
C1_1 C 0.302737074400255 0.497819016144924 0.146228921283513
C7_1 C -0.217388696509361 0.457037115985491 0.348503200996759
C11_1 C -0.050150083916737 0.624018847890712 0.418167334850241
N1_1 N 0.424200717929611 0.406468089383024 0.100720913530468
C2_1 C 0.320429402609585 0.633753351983527 0.210552437992471
H7_1 H -0.248632913387868 0.388752780009072 0.274317893322961
C8_1 C -0.305380463136015 0.471220719617745 0.469651952643646
C10_1 C -0.138371565756849 0.636726763794331 0.538464692303805
H11_1 H 0.048245019541098 0.684462574803873 0.398578521250829
H1_1 H 0.416317251453314 0.307764747201432 0.046503108224133
C5_1 C 0.556314100312779 0.440147144366700 0.118293090745801
H2_1 H 0.233037654647138 0.708986805375323 0.239079181586254
C3_1 C 0.453033114218319 0.670297757563729 0.230885543125810
H8_1 H -0.406210848281650 0.413250095180759 0.489949799418448
C9_1 C -0.266176274645776 0.560729638249857 0.564560313828505
H10_1 H -0.107670185338823 0.707213863865043 0.612237128071870
C4_1 C 0.570109488478207 0.576102523958359 0.187993795984265
N2_1 N 0.665134564434343 0.342757113535704 0.070005842966417
H3_1 H 0.464986261720124 0.776590686742163 0.280646197077973
H9_1 H -0.336189770059403 0.572594978379987 0.659032075309724
H4_1 H 0.674713809850333 0.603701819476368 0.201931284053475
H5_1 H 0.663393344837616 0.248806185405867 0.004446718578736
H6_1 H 0.767687977328514 0.372585762355034 0.074666159316566
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            208                                                 #
# Energy:          -17757.8410685 kJ/mol                               #
# Relative energy: 14.1210920 kJ/mol                                   #
# Density:         1.278903768 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_208
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4_1 2_1 2'
_symmetry_Int_Tables_number 92
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -y+1/2,x+1/2,z+1/4
4 y+1/2,-x+1/2,z+3/4
5 -x+1/2,y+1/2,-z+1/4
6 x+1/2,-y+1/2,-z+3/4
7 y,x,-z
8 -y,-x,-z+1/2
_cell_length_a 8.787639319088136
_cell_length_b 8.787639319088136
_cell_length_c 33.532558261464942
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.173252168239731 0.280232466547639 0.172184433882161
H1_0 H -0.253533868463377 0.268978375447234 0.149701271114603
C1_0 C -0.083672772579547 0.156079312194237 0.180879458060358
C5_0 C -0.168621050677801 0.415556424146401 0.192032026390835
C2_0 C 0.016450771212970 0.169343710621213 0.213065516000698
N3_0 N -0.104838237340759 0.037322094343620 0.155259541853310
C4_0 C -0.067744231062382 0.429788650012447 0.224281026348501
N2_0 N -0.263470110364129 0.527923608464358 0.180230948662354
H2_0 H 0.087765633161963 0.074582967412966 0.221901756806168
C3_0 C 0.022154244244477 0.305930144064481 0.234186283126906
S1_0 S -0.044040553737495 -0.128756916149211 0.164688720823574
H4_0 H -0.063276003077037 0.536368938717875 0.240645294762316
H5_0 H -0.312287417590535 0.523720418934420 0.152415076668391
H6_0 H -0.231424942466921 0.633793449297800 0.189566690932539
H3_0 H 0.099526529048448 0.313288608865380 0.259409375545428
O1_0 O -0.098797384288657 -0.191455789263437 0.202832259088764
O2_0 O -0.083754683742139 -0.221215996174173 0.129522784823019
C6_0 C 0.158742938240156 -0.129782999032358 0.167160830953506
C7_0 C 0.241948566592331 -0.029955115872751 0.143189930154747
C11_0 C 0.230971856884130 -0.233807167054088 0.192365011341816
H7_0 H 0.183372747616222 0.051088487962099 0.124011682712269
C8_0 C 0.400402290446106 -0.033962472687790 0.144717567679403
C10_0 C 0.389703479909542 -0.238151445142588 0.193259484708624
H11_0 H 0.163325207220554 -0.309510291262758 0.210926329807260
H8_0 H 0.466463445483518 0.046390458974251 0.127140586077723
C9_0 C 0.473943741529804 -0.137973931205399 0.169619852671613
H10_0 H 0.447597460900016 -0.319991317454410 0.212392712583344
H9_0 H 0.597831565166477 -0.139163281645510 0.170728098688251
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            209                                                 #
# Energy:          -17757.8080668 kJ/mol                               #
# Relative energy: 14.1540938 kJ/mol                                   #
# Density:         1.413373731 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_209
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.325114786037393
_cell_length_b 9.689459984357702
_cell_length_c 10.535740572679261
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 79.743067511598170
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.558491503083902 0.026270802698414 -0.626943021346964
H1_0 H -0.551256598890766 0.056022179124042 -0.722560948541250
C1_0 C -0.571604426361399 0.129854492554019 -0.536013532109764
C5_0 C -0.558605109425807 -0.111271087557649 -0.598980471576045
C2_0 C -0.587648118772315 0.088526904755111 -0.407007215104059
N3_0 N -0.566714408621416 0.258484132678535 -0.587870382699114
C4_0 C -0.577390293945480 -0.152827385521321 -0.470946560679982
N2_0 N -0.541658286580604 -0.201871788126947 -0.695835436277028
H2_0 H -0.594393964298190 0.165094440159535 -0.330976844885923
C3_0 C -0.591083186436968 -0.051717830863988 -0.377553349796263
S1_0 S -0.583399412467838 0.393492194171655 -0.501917387596750
H4_0 H -0.577956036760237 -0.262078823551384 -0.447957852456904
H5_0 H -0.511249840099571 -0.174447495393134 -0.774128942316410
H6_0 H -0.537713271490782 -0.300889456314169 -0.665870261277653
H3_0 H -0.602595360012597 -0.081969467970288 -0.276782972577313
O1_0 O -0.557991967311847 0.396389664444248 -0.383982764660183
O2_0 O -0.569718355531375 0.510405598050871 -0.589704197058065
C6_0 C -0.660688493418304 0.392789734795072 -0.451438506903078
C7_0 C -0.685640676192519 0.351712320357455 -0.326706407527401
C11_0 C -0.695595784857049 0.431624383620042 -0.540434458253249
H7_0 H -0.658059473820622 0.324264315799819 -0.257479064224951
C8_0 C -0.746242165163777 0.347790991012469 -0.291836041054103
C10_0 C -0.755937120442863 0.429775647448367 -0.503917101382867
H11_0 H -0.675522291370160 0.464511222919426 -0.636848036602669
H8_0 H -0.765800064597907 0.313548550851708 -0.195350528845927
C9_0 C -0.781303015960463 0.386985657262033 -0.379958081023773
H10_0 H -0.783305607923599 0.462570781224844 -0.571843195777025
H9_0 H -0.828567011602277 0.385780479783252 -0.352543211419210
H8_1 H -0.712925371906611 0.004761331724571 -0.468069134307065
C8_1 C -0.750676207433527 -0.053844050053772 -0.421181854098909
C7_1 C -0.804827230493418 -0.032039444111670 -0.456236778336350
C9_1 C -0.744722920670718 -0.151229136538363 -0.326439779725339
C6_1 C -0.853147951986395 -0.107396303535621 -0.394680142143187
H7_1 H -0.809484567182260 0.042637621013655 -0.530760242686348
C10_1 C -0.793082187950451 -0.225604834997029 -0.265621253842688
H9_1 H -0.702149232831867 -0.169513512017574 -0.300939987545453
S1_1 S -0.922563978284386 -0.081315184175994 -0.440855333061050
C11_1 C -0.847640289491369 -0.203817655004715 -0.299220128187171
H10_1 H -0.788821108334770 -0.301327390538627 -0.191508081886074
N3_1 N -0.944989438894615 0.067005860731232 -0.390284617325351
O1_1 O -0.914114212249864 -0.101226636350360 -0.580463548223891
O2_1 O -0.963003860826096 -0.178538445171944 -0.362651498886271
H11_1 H -0.885131119388464 -0.261947389916755 -0.251128554393097
C1_1 C -0.930116368034063 0.186191601341573 -0.454423628946183
N1_1 N -0.951245958721702 0.301321480123328 -0.384022637860361
C2_1 C -0.897428884441495 0.209258486114594 -0.577784703927742
H1_1 H -0.976771531354462 0.286132771447385 -0.295268643022976
C5_1 C -0.941372829837997 0.434900874447424 -0.424245770253721
H2_1 H -0.882749187504367 0.120895025715933 -0.637925057663818
C3_1 C -0.886915548576049 0.344472425979686 -0.621360155257940
C4_1 C -0.907562606452332 0.457744317472907 -0.546937305166341
N2_1 N -0.963913586576962 0.535443944249041 -0.344620301693508
H3_1 H -0.861846588031681 0.362011943477011 -0.717570773871381
H4_1 H -0.899603122667632 0.562872731388904 -0.581308722135649
H5_1 H -0.958307927547934 0.636322537704412 -0.372630014946485
H6_1 H -0.990916410430850 0.519171208135758 -0.257949458076076
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            210                                                 #
# Energy:          -17757.8072350 kJ/mol                               #
# Relative energy: 14.1549255 kJ/mol                                   #
# Density:         1.406047084 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_210
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.758139872610480
_cell_length_b 10.760228811490883
_cell_length_c 9.569656447977241
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 76.572270745969689
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.363086829162943 0.399421827307648 0.624183332207325
H1_0 H -0.351059715186512 0.304232577483367 0.615539375992845
C1_0 C -0.346839483081207 0.466905077794474 0.498553719274653
C5_0 C -0.385730353201874 0.449444156212833 0.758984172714829
C2_0 C -0.352560924816059 0.596712425489901 0.511650674404922
N3_0 N -0.328909109491259 0.394157607482023 0.379549530425500
C4_0 C -0.392836098843603 0.579059424467979 0.772033538533583
N2_0 N -0.400617464782615 0.370869707034055 0.871417914885885
H2_0 H -0.340765906087370 0.652489466266717 0.415188297562779
C3_0 C -0.375224940060878 0.650187791007078 0.647908689114875
S1_0 S -0.276659710472265 0.442105962703522 0.220456481393749
H4_0 H -0.413205690686846 0.620327228285289 0.878558570411197
H5_0 H -0.378445598120917 0.278336113153631 0.857101813273644
H6_0 H -0.387774882808139 0.404616630979137 0.966138529750197
H3_0 H -0.379002588194329 0.751028787406672 0.657038882426128
O1_0 O -0.320409565385679 0.355809351642063 0.124954467067162
O2_0 O -0.294173123881894 0.573786811547463 0.194303146310251
C6_0 C -0.123252443366025 0.414628184758428 0.188176413944274
C7_0 C -0.069375695424487 0.333297154413406 0.079190978755397
C11_0 C -0.058886857471863 0.476854977375334 0.272567029541619
H7_0 H -0.120948603016980 0.287495979530546 0.013438039283224
C8_0 C 0.050994011752637 0.313968959378319 0.054601721930512
C10_0 C 0.060970016300542 0.455613515928504 0.248018305265007
H11_0 H -0.101701842477080 0.541998376012507 0.355271448118930
H8_0 H 0.094538682406282 0.253284368331029 -0.032531480582740
C9_0 C 0.115751113076965 0.374255780909490 0.139247717132183
H10_0 H 0.112064689409009 0.503879539017446 0.312731567424397
H9_0 H 0.209550152437880 0.359325649536965 0.119293143454585
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            211                                                 #
# Energy:          -17757.7913727 kJ/mol                               #
# Relative energy: 14.1707879 kJ/mol                                   #
# Density:         1.497338974 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_211
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.055264623428496
_cell_length_b 8.154521905239422
_cell_length_c 11.572816836041580
_cell_angle_alpha 96.374587655357402
_cell_angle_beta 101.304951140247866
_cell_angle_gamma 95.407946596863582
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.550712138086590 0.853236085311819 0.386730975588214
H1_0 H 0.454686987216505 0.944350849460342 0.408439720574636
C1_0 C 0.744061726060239 0.904746579306540 0.347816637037615
C5_0 C 0.466534646262495 0.691027411834919 0.385174291247295
C2_0 C 0.840472205606488 0.782561154307351 0.286443175912509
N3_0 N 0.810436814412253 1.070456944934066 0.377718286315972
C4_0 C 0.566775076179020 0.567654443130275 0.325627291076025
N2_0 N 0.294256958326600 0.661183891975119 0.439214465500459
H2_0 H 0.991878050885530 0.817646822485330 0.254062837171305
C3_0 C 0.748412162506071 0.616564172873213 0.275890760269099
S1_0 S 1.016593354807775 1.163436330442286 0.334855040519029
H4_0 H 0.506512587130250 0.437849625083053 0.325052637778227
H5_0 H 0.244404739578052 0.753062526068174 0.492903112071875
H6_0 H 0.216684348556871 0.542733110644212 0.432537227970772
H3_0 H 0.827863787164457 0.521244218268922 0.230884841466218
O1_0 O 1.065762679032867 1.328046604068004 0.405778489892062
O2_0 O 1.214442654414042 1.072109216901377 0.332919806520848
C6_0 C 0.912717909604524 1.196271753586602 0.184503837932810
C7_0 C 0.680996618536775 1.170765470425346 0.134704056453012
C11_0 C 1.068870778914588 1.256291806885871 0.120296107326088
H7_0 H 0.561837493269024 1.123699381261788 0.185928251872943
C8_0 C 0.605477824946972 1.206130833104198 0.019131687431620
C10_0 C 0.991419195171373 1.291688096369694 0.005412283986704
H11_0 H 1.248942541686519 1.276100692833221 0.160402343564781
H8_0 H 0.425421919100780 1.184435260384022 -0.021111347397820
C9_0 C 0.759710249934578 1.266719370111673 -0.045394377359588
H10_0 H 1.112353810931229 1.340071066863305 -0.044267960120917
H9_0 H 0.698879895998820 1.295410350622711 -0.134965008631508
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            212                                                 #
# Energy:          -17757.6469711 kJ/mol                               #
# Relative energy: 14.3151895 kJ/mol                                   #
# Density:         1.406775688 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_212
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -x,y+1/2,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 10.763608567799816
_cell_length_b 22.736096403852308
_cell_length_c 9.619452387584364
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.101171154468086 0.176641886749431 0.929131011843902
H1_0 H 0.196567817804410 0.172096942821684 0.935322796837725
C1_0 C 0.032751555371433 0.167884434859815 1.048712933344264
C5_0 C 0.052635562330401 0.190653294351705 0.802047920527884
C2_0 C -0.096778797916434 0.173128564248397 1.037094274804340
N3_0 N 0.104676838570048 0.155625464257485 1.160493902812452
C4_0 C -0.076595987982846 0.197336774587812 0.791309132047221
N2_0 N 0.131714357406685 0.197082652707974 0.695484631866533
H2_0 H -0.153470205262732 0.165831771519231 1.128450481781323
C3_0 C -0.148605187533208 0.187717743962818 0.908734682672195
S1_0 S 0.056671093145683 0.139244908670631 1.311757470956481
H4_0 H -0.116648839032461 0.209868375547373 0.691963373376083
H5_0 H 0.223894178363293 0.185916182807509 0.702776435238578
H6_0 H 0.098188012463200 0.197014880837039 0.596505695495618
H3_0 H -0.249247656594804 0.190885583898933 0.900064504318661
O1_0 O 0.138288912209300 0.170912412134422 1.410456456194867
O2_0 O -0.076298679393498 0.146291419046787 1.337873757342594
C6_0 C 0.092074359776629 0.063131744547054 1.330515202997213
C7_0 C 0.041692393740220 0.023673638886839 1.234299962921908
C11_0 C 0.162577800683186 0.043536501602986 1.443113103284624
H7_0 H -0.014350374769899 0.039701972614654 1.147924894761303
C8_0 C 0.063108151990312 -0.036274088213225 1.251281703681666
C10_0 C 0.182623253271183 -0.016743724564040 1.459525442456192
H11_0 H 0.199785862958742 0.074862899609578 1.517873381145403
H8_0 H 0.024482224672104 -0.067486181587800 1.177104110040305
C9_0 C 0.133247164911383 -0.056438072175838 1.363907325904782
H10_0 H 0.235487283925900 -0.032717435982068 1.548329247945279
H9_0 H 0.148183723325621 -0.103351037429103 1.377886483304326
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            213                                                 #
# Energy:          -17757.6274653 kJ/mol                               #
# Relative energy: 14.3346953 kJ/mol                                   #
# Density:         1.389977171 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_213
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 23.510785400259785
_cell_length_b 10.724723942185809
_cell_length_c 9.449048422247349
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.932740366803746 0.647949625593683 0.377755528621982
H1_0 H -0.925941550799819 0.552943609807036 0.370820381676658
C1_0 C -0.924334213954740 0.717772457438709 0.257067023959822
C5_0 C -0.944449636213632 0.695881654573690 0.508351392373226
C2_0 C -0.925985601918100 0.847687404847804 0.271500223261239
N3_0 N -0.917156223672369 0.647026394459337 0.139063512606382
C4_0 C -0.948037338311727 0.825989342422603 0.521820732548300
N2_0 N -0.952147021830784 0.615426314208561 0.615769480208014
H2_0 H -0.919423579930695 0.904805509453577 0.178413583490978
C3_0 C -0.937757134638789 0.899396993640120 0.403652016983734
S1_0 S -0.883373760417958 0.691093735508986 0.002158065102239
H4_0 H -0.957737194103684 0.865942702240430 0.624705723706208
H5_0 H -0.941050377662172 0.522682364840178 0.606204060211872
H6_0 H -0.946405820071743 0.648016722399995 0.716080653470805
H3_0 H -0.938497255325277 1.000542530862301 0.414594892845450
O1_0 O -0.901392711154951 0.606822386618455 -0.112732931381417
O2_0 O -0.886529675269824 0.824309538664004 -0.031215774068896
C6_0 C -0.810738754334305 0.655079541722168 0.037669455205785
C7_0 C -0.782037160906044 0.724003073895691 0.141278382851517
C11_0 C -0.783744169574968 0.558662529439952 -0.035631779908534
H7_0 H -0.803241248451772 0.799908232274948 0.196680174672205
C8_0 C -0.725690229614448 0.694687913673135 0.172153162522676
C10_0 C -0.727139616001521 0.530763994278239 -0.004242226966153
H11_0 H -0.806726571494176 0.506799211145835 -0.116420139461390
H8_0 H -0.702959282465263 0.747715844026835 0.252382573074512
C9_0 C -0.698425572288613 0.597921611582212 0.100054992197854
H10_0 H -0.705400504080075 0.456081301585638 -0.060364673195539
H9_0 H -0.654467986680589 0.575290511475052 0.124937582966217
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            214                                                 #
# Energy:          -17757.6222520 kJ/mol                               #
# Relative energy: 14.3399086 kJ/mol                                   #
# Density:         1.436489206 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_214
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.360129512272589
_cell_length_b 14.629868100539158
_cell_length_c 18.154562785677971
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 68.023756882729160
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.512134833892261 0.234155267236524 -0.698076884848327
H1_0 H 0.605836376705129 0.190804564482940 -0.718820571916451
C1_0 C 0.375089740467876 0.197900846649718 -0.646461965238196
C5_0 C 0.534374483433398 0.323668348349697 -0.721423874249597
C2_0 C 0.251926063154467 0.259163546183352 -0.614353021706088
N3_0 N 0.380869437590857 0.106433976861975 -0.635772055258532
C4_0 C 0.412453240060450 0.384907799323108 -0.687980979107266
N2_0 N 0.674751461208656 0.347810404944723 -0.774561195897069
H2_0 H 0.140648153216015 0.233184861213768 -0.575899611019074
C3_0 C 0.273415889490850 0.351066161928471 -0.634954993191064
S1_0 S 0.236291529634554 0.056131587081067 -0.572043394253757
H4_0 H 0.425754318152319 0.456201273384081 -0.705889090379092
H5_0 H 0.744681885704975 0.297351625131051 -0.809610851782641
H6_0 H 0.679522004012829 0.407318169564943 -0.804649467692176
H3_0 H 0.177371094042545 0.398167027283115 -0.610634048005042
O1_0 O 0.086412934263968 0.080193899417928 -0.574828917320517
O2_0 O 0.273047241135827 -0.042825726681413 -0.581658193564891
C6_0 C 0.232251577272283 0.087253702814714 -0.476209706557414
C7_0 C 0.090040493612934 0.098131383275230 -0.413991865745811
C11_0 C 0.370446886323721 0.096560865888106 -0.463915612705719
H7_0 H -0.015261165299524 0.089306367099713 -0.425008537690026
C8_0 C 0.086142037507957 0.117784731260152 -0.338147783965173
C10_0 C 0.364765652289216 0.116161700211217 -0.387763864651204
H11_0 H 0.480390158733686 0.088918405380816 -0.513277591759409
H8_0 H -0.024440454623503 0.126272535231646 -0.289364683978173
C9_0 C 0.222934226397074 0.126704778739222 -0.325024469416680
H10_0 H 0.471836008886914 0.121910740451201 -0.377665531028900
H9_0 H 0.219274044535969 0.141797442366816 -0.265735026044214
O2_1 O 0.810341817313158 0.157050475796174 -0.748492228674907
S1_1 S 0.890175147528661 0.127921050543743 -0.831934267961875
N3_1 N 0.854601637691336 0.205820251971206 -0.884158874189925
O1_1 O 0.856105479154073 0.034754697335189 -0.849331469758566
C6_1 C 1.091160421079004 0.131090470611738 -0.850612546594756
C1_1 C 0.844415330506542 0.192684593932377 -0.956192905130819
C7_1 C 1.195334011434357 0.149151373908082 -0.927366645429874
C11_1 C 1.142058244180421 0.106618478645482 -0.790082586975660
N1_1 N 0.816458139215684 0.272772147275634 -0.989093381578638
C2_1 C 0.855930435835097 0.112450061668275 -1.000287525000044
H7_1 H 1.154301101246066 0.169866293457911 -0.973429182780066
C8_1 C 1.352915781739100 0.141474714457117 -0.944450871826466
C10_1 C 1.300155548945748 0.099185473377322 -0.807917343123045
H11_1 H 1.060814575379252 0.093553330833695 -0.729984177946020
H1_1 H 0.807698590816607 0.332448047902286 -0.957908840402948
C5_1 C 0.800833450763388 0.279113542105522 -1.060881423745259
H2_1 H 0.875920532909888 0.048032493534794 -0.976417696765862
C3_1 C 0.838748179198075 0.117052347118009 -1.073331809811520
H8_1 H 1.434275351485142 0.155627775754613 -1.004362801832922
C9_1 C 1.405357892277203 0.115942732435387 -0.884830447835337
H10_1 H 1.340560779096281 0.080785488303600 -0.760885774331978
C4_1 C 0.811326602521890 0.198606448949140 -1.104615624300321
N2_1 N 0.773046866387264 0.362091691333507 -1.084546752336281
H3_1 H 0.848609063268177 0.054233530182178 -1.107044634775574
H9_1 H 1.528528879743503 0.109275881892349 -0.898368443690650
H4_1 H 0.800042843543007 0.202260438889547 -1.161910554904299
H5_1 H 0.790376757301001 0.418589780895585 -1.056486862103398
H6_1 H 0.783241971266706 0.369080124047636 -1.142265117006038
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            215                                                 #
# Energy:          -17757.5605364 kJ/mol                               #
# Relative energy: 14.4016242 kJ/mol                                   #
# Density:         1.458709513 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_215
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.235088013804505
_cell_length_b 7.585052261341412
_cell_length_c 18.183444799168985
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.045268829950359
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.387794314346823 0.804012766072758 0.542507861920843
H1_0 H -0.463565194757914 0.708874163435999 0.565562929786438
C1_0 C -0.328234197816916 0.775575113078240 0.471608402391810
C5_0 C -0.361529897709933 0.952563170414132 0.582822380458478
C2_0 C -0.233649112815815 0.910362886297789 0.439191987441882
N3_0 N -0.370033591898910 0.616346327873291 0.444768878640302
C4_0 C -0.267193076885562 1.087498396747353 0.550432507991264
N2_0 N -0.424914049911747 0.958976363820899 0.652033569572157
H2_0 H -0.184273034663631 0.894336613745685 0.383546492283169
C3_0 C -0.205254398972290 1.063279726114287 0.479247446953379
S1_0 S -0.350732412031378 0.568077260423615 0.360357378139277
H4_0 H -0.244010131721170 1.206016659337100 0.581770847225573
H5_0 H -0.446253296127333 1.079654658099102 0.675097188587952
H6_0 H -0.493972990438987 0.856664662295153 0.671214375330827
H3_0 H -0.131303876514143 1.167036280549195 0.453754236393299
O1_0 O -0.410411788086111 0.385352937036162 0.354259477560798
O2_0 O -0.426098459946189 0.694991488879418 0.310749438639837
C6_0 C -0.139460455581204 0.562010226485857 0.334976769755481
C7_0 C -0.029168914127253 0.503194067621829 0.386336267464827
C11_0 C -0.086945356283607 0.617187295616027 0.264942403227879
H7_0 H -0.072957856249205 0.464597495464305 0.441188334337192
C8_0 C 0.135840895387726 0.498763809672953 0.366810411325660
C10_0 C 0.078718710243534 0.612934877782819 0.246209812066600
H11_0 H -0.175242472256296 0.663768541945643 0.226335568147345
H8_0 H 0.222979942545111 0.455483795605676 0.406680698072052
C9_0 C 0.189917728820236 0.553344722061037 0.296750159799234
H10_0 H 0.121543268665177 0.659426253937470 0.192341199383619
H9_0 H 0.319238262555512 0.551659043227783 0.282654634485816
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            216                                                 #
# Energy:          -17757.5206695 kJ/mol                               #
# Relative energy: 14.4414911 kJ/mol                                   #
# Density:         1.384555945 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_216
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 22.335215092208870
_cell_length_b 11.005847334641611
_cell_length_c 9.764611827688203
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 85.193241122161155
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.430965803772764 -0.150036493402172 1.047047838969984
H1_0 H -0.430627214152322 -0.056563699200586 1.054758295143502
C1_0 C -0.427212418612178 -0.216726479268074 1.165562437577448
C5_0 C -0.434651247744163 -0.198263277246266 0.919058308852520
C2_0 C -0.427335826735932 -0.343535365641922 1.152728422051361
N3_0 N -0.425488341591834 -0.146708928597068 1.279738597559902
C4_0 C -0.435849188133687 -0.325443388264601 0.906724840783128
N2_0 N -0.435813137720640 -0.121671392628910 0.813085162136221
H2_0 H -0.425397561015562 -0.398178625561023 1.244488252950694
C3_0 C -0.431879850267684 -0.395504931528538 1.023591295363011
S1_0 S -0.398681473189425 -0.190562851309646 1.417217879490174
H4_0 H -0.440056754934312 -0.365398974505556 0.806228101116115
H5_0 H -0.435320160974923 -0.028698619905871 0.821599793951921
H6_0 H -0.435724093377629 -0.152963221047160 0.714934429576839
H3_0 H -0.432328967101231 -0.494147397860935 1.013978921861470
O1_0 O -0.424274018866552 -0.106613960457410 1.524841697572058
O2_0 O -0.404892125043213 -0.319638963431235 1.450319699055848
C6_0 C -0.320470969565591 -0.156695368376221 1.392127139179639
C7_0 C -0.298051226135910 -0.049164110855063 1.444064769388439
C11_0 C -0.282796839737240 -0.237457885452309 1.315216088373922
H7_0 H -0.327547915546846 0.011116788068876 1.506834450889919
C8_0 C -0.237220009018129 -0.021813175219060 1.417526562897377
C10_0 C -0.222258434107044 -0.208352416330168 1.287874030137902
H11_0 H -0.300497161860250 -0.322738589125685 1.279238211713992
H8_0 H -0.219055016821818 0.060375273355448 1.460425154802071
C9_0 C -0.199557875656232 -0.100559960201069 1.338457939066997
H10_0 H -0.192497357164417 -0.271262347263516 1.229110420652527
H9_0 H -0.152115449674617 -0.079222685462587 1.318821047429483
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            217                                                 #
# Energy:          -17757.3697660 kJ/mol                               #
# Relative energy: 14.5923945 kJ/mol                                   #
# Density:         1.365186579 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_217
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 13.809621050397750
_cell_length_b 20.466919064904292
_cell_length_c 9.648169870205312
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 117.181330937000652
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.353934095814258 0.421863519566365 0.393980484971178
H1_0 H -0.347945861322828 0.471757884519480 0.409458496086753
C1_0 C -0.344760323928874 0.383149183442536 0.516651271300894
C5_0 C -0.368269277580274 0.398816154688889 0.252774794948028
C2_0 C -0.347142749327629 0.315491761817789 0.495141131633920
N3_0 N -0.336494239115743 0.418024324391333 0.641267699620146
C4_0 C -0.370744131533900 0.330791060271984 0.231314966790983
N2_0 N -0.380937263632896 0.442099103157380 0.141910804840476
H2_0 H -0.342104571814294 0.283672285161925 0.587782123830713
C3_0 C -0.360694718478804 0.290667190710648 0.352635590265528
S1_0 S -0.306122275705427 0.386327126784032 0.806610320567546
H4_0 H -0.383327781888080 0.311647666555547 0.119382793850474
H5_0 H -0.368992827425917 0.491560743510362 0.161721858332918
H6_0 H -0.376286171157787 0.426137328870061 0.044862070164238
H3_0 H -0.364742847628041 0.237932089454497 0.335888658727254
O1_0 O -0.325439982607642 0.439270170723985 0.895518585890598
O2_0 O -0.357385943214092 0.323906577826768 0.807196600758093
C6_0 C -0.162309367543924 0.372996287901761 0.898855336061545
C7_0 C -0.093909632331492 0.419057575670414 0.881268318146508
C11_0 C -0.119992031712306 0.317652116398884 0.991670822361016
H7_0 H -0.128487487472694 0.461856228266372 0.808083201331682
C8_0 C 0.018341495969387 0.409160717348908 0.957888245273533
C10_0 C -0.007530326288916 0.308202985396880 1.067756628727965
H11_0 H -0.174225232441011 0.282426423652459 1.004780507143247
H8_0 H 0.072224194667465 0.444728754630604 0.944710003866275
C9_0 C 0.061458679400643 0.353863855007232 1.050945193320500
H10_0 H 0.025668375742662 0.265035043776532 1.140135205841343
H9_0 H 0.149241830968524 0.346335870974814 1.110887721162031
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            218                                                 #
# Energy:          -17757.2945310 kJ/mol                               #
# Relative energy: 14.6676296 kJ/mol                                   #
# Density:         1.324940353 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_218
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 9.812756375563115
_cell_length_b 9.642767145111913
_cell_length_c 13.207784741088123
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.080332519806611 0.838507169293286 0.891593325382564
H1_0 H 0.072164902917215 0.778183292017448 0.955811092001040
C1_0 C -0.038092882446858 0.889270329778439 0.848904034961584
C5_0 C 0.209241130788953 0.868224305190209 0.858450114751140
C2_0 C -0.024190473882007 0.978563297841755 0.765937063761065
N3_0 N -0.152486613860334 0.841993417994722 0.895865880598183
C4_0 C 0.222956785136917 0.957202263577169 0.774918646407873
N2_0 N 0.313902637035978 0.809320633983531 0.907542782812338
H2_0 H -0.114534284144262 1.019511348645257 0.729483206326538
C3_0 C 0.106146202775167 1.010485846077477 0.730518546937347
S1_0 S -0.301037644443286 0.890402166870232 0.862500462141961
H4_0 H 0.323982242576270 0.983001057757430 0.747318328725786
H5_0 H 0.412019543618512 0.830207849860120 0.887555080993857
H6_0 H 0.303940245850737 0.758325931244875 0.975331290545540
H3_0 H 0.116932945538847 1.080561454943624 0.666280447162285
O1_0 O -0.325424190101343 0.897118662710357 0.753392846099737
O2_0 O -0.394714278945604 0.796688966402666 0.917977712931291
C6_0 C -0.330768270847735 1.059173221926454 0.912213187433917
C7_0 C -0.408113088040200 1.152469363632861 0.855300525051108
C11_0 C -0.285735328469347 1.092274557983477 1.009656623817241
H7_0 H -0.440858457772630 1.125101408612638 0.779167183507796
C8_0 C -0.442321198240180 1.280274652805733 0.897545695255573
C10_0 C -0.319135023777642 1.221018332654294 1.050536211012603
H11_0 H -0.225496011641200 1.018690827023285 1.053338213481584
H8_0 H -0.505291532126840 1.351592044322550 0.854199979210061
C9_0 C -0.397948261381624 1.314144784705440 0.994733383674238
H10_0 H -0.283986781361358 1.246980190629453 1.126256107172984
H9_0 H -0.425724605655751 1.413628768200086 1.027505138569526
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            219                                                 #
# Energy:          -17757.2591745 kJ/mol                               #
# Relative energy: 14.7029860 kJ/mol                                   #
# Density:         1.402022492 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_219
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 12.067998020554333
_cell_length_b 10.812681845334149
_cell_length_c 9.128044525931152
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 82.549321176289439
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.122895512250725 0.411742294502154 0.347348715998164
H1_0 H -0.141547137443276 0.317945698454905 0.345902095461825
C1_0 C -0.139032480134176 0.467321270528203 0.483984531247349
C5_0 C -0.108294979448579 0.472911823515717 0.215922770403667
C2_0 C -0.138123913535912 0.596847926897019 0.487522213909922
N3_0 N -0.154529101200510 0.384186622918863 0.596978523693701
C4_0 C -0.103841215044238 0.602653266306320 0.218725498832716
N2_0 N -0.100428052896825 0.404878853357935 0.091193477785274
H2_0 H -0.150758259853608 0.643306599586668 0.593567618299836
C3_0 C -0.119955268416626 0.662126252655520 0.354585558359776
S1_0 S -0.222526679753191 0.420748875423953 0.751295827727018
H4_0 H -0.090350405968702 0.652645863650787 0.114854073378500
H5_0 H -0.120403501415471 0.312551359168141 0.095509423123013
H6_0 H -0.114485675045109 0.449439206212345 -0.003046761321899
H3_0 H -0.120026504359680 0.762931860257884 0.357062769072753
O1_0 O -0.221054924161863 0.310739312625663 0.846718620488177
O2_0 O -0.187420924567144 0.534682409589417 0.820656113811358
C6_0 C -0.364696707285520 0.437723198310779 0.720472092313504
C7_0 C -0.434069949352049 0.520752698216772 0.805923736343729
C11_0 C -0.406118677294730 0.359468691681322 0.618229261107279
H7_0 H -0.399246391009207 0.581524252802638 0.883213962848938
C8_0 C -0.547654723494294 0.523423375556380 0.790766743902943
C10_0 C -0.519511111260644 0.363599905034794 0.603814816026580
H11_0 H -0.349986204204694 0.297477922875081 0.550091592408943
H8_0 H -0.602921611458490 0.587501393319706 0.856883295968272
C9_0 C -0.590191035308907 0.444625885425691 0.690646826969077
H10_0 H -0.552552120789612 0.304785556287363 0.522836188966911
H9_0 H -0.678599347310348 0.446820020902506 0.678755446375732
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            220                                                 #
# Energy:          -17757.1404058 kJ/mol                               #
# Relative energy: 14.8217547 kJ/mol                                   #
# Density:         1.418616952 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_220
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.538436202074406
_cell_length_b 11.012327487975892
_cell_length_c 24.544284229377183
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 115.112462691506664
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -1.559031119697762 0.928294839507977 -0.938023192394939
H1_0 H -1.555384414808867 1.022066520754878 -0.937850570985327
C1_0 C -1.429217915116530 0.865419872943376 -0.933251701669276
C5_0 C -1.692868652764098 0.875616849751761 -0.942176653239167
C2_0 C -1.438635301396347 0.738474271138545 -0.934865291633387
N3_0 N -1.306073426570004 0.937202690258861 -0.925848649596284
C4_0 C -1.698955795512626 0.748515887942771 -0.940443904793626
N2_0 N -1.812820870546727 0.948064000211891 -0.948239075266369
H2_0 H -1.342160505158081 0.686352555975069 -0.934786466327183
C3_0 C -1.572137433941365 0.682191568716750 -0.937445288539661
S1_0 S -1.133898471189747 0.884477286196155 -0.893346493214498
H4_0 H -1.804403924601549 0.705161238601775 -0.943497570766749
H5_0 H -1.904525868390351 0.909335062535261 -0.944057064287697
H6_0 H -1.801839180702597 1.040215832909542 -0.942339190529052
H3_0 H -1.578894541504322 0.583445399018235 -0.937907853400876
O1_0 O -1.090710144140881 0.790816669869508 -0.926015818743925
O2_0 O -1.030521941746595 0.991255487304359 -0.877026918359868
C6_0 C -1.125945882020073 0.817502605449320 -0.825749763720029
C7_0 C -1.074277916568506 0.698496571624248 -0.810860731241600
C11_0 C -1.187242728371044 0.882836025441751 -0.791935013808387
H7_0 H -1.028104600463202 0.649293514505076 -0.838025854845350
C8_0 C -1.087336999068037 0.642865099681586 -0.762159785732031
C10_0 C -1.200089752359476 0.826351861282122 -0.743537774532325
H11_0 H -1.228118389958534 0.975493398771272 -0.804505883923021
H8_0 H -1.049036190284421 0.549485774948527 -0.750493309705902
C9_0 C -1.152168319080528 0.705995842199910 -0.729263686838371
H10_0 H -1.249574807653612 0.875447483109115 -0.717358083402562
H9_0 H -1.165964981733928 0.661144446146029 -0.692394350238499
O2_1 O -1.589716126489902 1.178557576172843 -0.937653023479324
S1_1 S -1.650630187762774 1.275304178125678 -0.912014455518195
N3_1 N -1.812254543687503 1.226411010182084 -0.918002260591668
O1_1 O -1.646452711332087 1.397056661028487 -0.935077580567360
C6_1 C -1.523616585371465 1.276666027127584 -0.833413662982323
C1_1 C -1.929102808537915 1.299113194479391 -0.919663198080377
C7_1 C -1.505013638523415 1.170196375863334 -0.799870341434384
C11_1 C -1.439484504868692 1.381247481665129 -0.807026381744526
N1_1 N -2.045405099196509 1.234001807534438 -0.914314621975756
C2_1 C -1.949483430058523 1.425011452831885 -0.927071329659438
H7_1 H -1.571002803943250 1.089084931540563 -0.821021817515771
C8_1 C -1.401723854678310 1.169242901348057 -0.739293600188412
C10_1 C -1.335417206070538 1.378903840559871 -0.746286876670709
H11_1 H -1.454004775293071 1.462599160000660 -0.834073070605166
H1_1 H -2.030087971896982 1.141539951692425 -0.907290005178322
C5_1 C -2.177879502342499 1.282309665868583 -0.915241690927634
H2_1 H -1.862387458495403 1.478802785258238 -0.933280153339329
C3_1 C -2.084471818073259 1.477204999977294 -0.928360362620241
H8_1 H -1.387492842522840 1.086949092094287 -0.712854269531494
C9_1 C -1.316726043519826 1.273446684115798 -0.712498107071493
H10_1 H -1.267154794591437 1.459110329815198 -0.725388777253779
C4_1 C -2.198507848814458 1.408674328311909 -0.921975583001824
N2_1 N -2.278317233213887 1.204781627267418 -0.909269351366998
H3_1 H -2.101072553319925 1.574854965991484 -0.935591701802863
H9_1 H -1.235021006775813 1.272253639373835 -0.665278820794222
H4_1 H -2.304452925902178 1.448516391789756 -0.923671771861225
H5_1 H -2.389124095296364 1.231379356337995 -0.920064657839660
H6_1 H -2.267599223400319 1.112423982833252 -0.912418926044859
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            221                                                 #
# Energy:          -17757.0500114 kJ/mol                               #
# Relative energy: 14.9121492 kJ/mol                                   #
# Density:         1.391943782 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_221
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 11.854964833498141
_cell_length_b 10.899612447965207
_cell_length_c 9.227774231399142
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 93.907935590229300
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.868375355701360 0.841775295644076 0.149669727452928
H1_0 H -0.852507900562733 0.935388000526099 0.149512938731246
C1_0 C -0.851191019673243 0.783465234289636 0.281667930336099
C5_0 C -0.886343352683948 0.784536514373730 0.018968537397303
C2_0 C -0.849689747827110 0.654908079305548 0.280461908615056
N3_0 N -0.837651306269724 0.863383217857457 0.394779006590082
C4_0 C -0.889480431461790 0.655553324882460 0.017834451096087
N2_0 N -0.898895497031697 0.854858220698386 -0.100801415150296
H2_0 H -0.837249641971186 0.605745068870501 0.382402154087229
C3_0 C -0.869252571483694 0.593411355290347 0.148308505992565
S1_0 S -0.782135427086917 0.821212431418415 0.548549681379750
H4_0 H -0.906029588700092 0.608186264791299 -0.084885213793966
H5_0 H -0.878049472181169 0.946299872951207 -0.097225062128015
H6_0 H -0.891593805269620 0.812703847996127 -0.198232113116757
H3_0 H -0.868977972177029 0.493310673459380 0.147244626887198
O1_0 O -0.774218224222184 0.932802679005928 0.638695460599064
O2_0 O -0.837005910533883 0.717039164027119 0.617050329291086
C6_0 C -0.640114287154298 0.778395390278259 0.521692095723253
C7_0 C -0.572890219927153 0.860912553279279 0.449766415602068
C11_0 C -0.596551705546198 0.668083152224606 0.577177768213695
H7_0 H -0.609160280074063 0.946140253254200 0.406325575540560
C8_0 C -0.459717547325113 0.832640612389073 0.435183784058386
C10_0 C -0.482949577651817 0.640934275489885 0.561840906863750
H11_0 H -0.650848445324990 0.605664807451323 0.632543401631882
H8_0 H -0.406261682255963 0.896626020089983 0.380567876856774
C9_0 C -0.414808687920378 0.722636646802847 0.491317367129215
H10_0 H -0.447628822237170 0.555349980488924 0.605345634093197
H9_0 H -0.326375137799303 0.700238306711907 0.480214628012841
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            222                                                 #
# Energy:          -17756.9937433 kJ/mol                               #
# Relative energy: 14.9684173 kJ/mol                                   #
# Density:         1.401570595 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_222
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.467569567411601
_cell_length_b 9.716298508676358
_cell_length_c 10.570821347776885
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 78.606607678004508
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.555113982358321 0.028660563437893 -0.625123092220768
H1_0 H -0.545121642922022 0.055720359450373 -0.721060915239891
C1_0 C -0.568419688246402 0.134578109789379 -0.536763446388074
C5_0 C -0.559276200323483 -0.108139748071546 -0.594276883772007
C2_0 C -0.588749625813054 0.097699779522047 -0.407666995529657
N3_0 N -0.559614073604264 0.261872372203269 -0.590261531533982
C4_0 C -0.581474747660230 -0.144833316564929 -0.465528716826179
N2_0 N -0.543279414809239 -0.201885436750758 -0.688408533018626
H2_0 H -0.595913906863503 0.177194043947799 -0.334328465487755
C3_0 C -0.595426805592438 -0.041186164432187 -0.374848078213971
S1_0 S -0.581035340972589 0.396722120054724 -0.508290080719659
H4_0 H -0.584637929885533 -0.253135695105405 -0.439748829353910
H5_0 H -0.512307981792520 -0.180594077896495 -0.768944608069474
H6_0 H -0.543850895119327 -0.301558965063357 -0.657583359049189
H3_0 H -0.609799306296276 -0.068045171912108 -0.273649760856111
O1_0 O -0.561218479519583 0.408259714642298 -0.385491090604210
O2_0 O -0.566414004512070 0.512194741286049 -0.597799231074508
C6_0 C -0.658790006790769 0.389632637272142 -0.467672312302767
C7_0 C -0.689873602195299 0.352571807574272 -0.562465456197610
C11_0 C -0.687567971610392 0.427669100971150 -0.344223199198796
H7_0 H -0.666890108535423 0.322338714779111 -0.658127201604266
C8_0 C -0.750380115370297 0.355082549591255 -0.533306691941364
C10_0 C -0.748242493474403 0.429925342820864 -0.316099078001511
H11_0 H -0.662460895523951 0.455916450027656 -0.271922094804528
H8_0 H -0.774833084653940 0.327722827803556 -0.607030620107480
C9_0 C -0.779603558700745 0.394062344272083 -0.410333678836743
H10_0 H -0.770985443781232 0.461261040668604 -0.220567090249263
H9_0 H -0.826894677660993 0.397803429025512 -0.388940501701607
H8_1 H -0.719990655743991 0.050415133620376 -0.435829800411629
C8_1 C -0.755854864145891 -0.018424198361378 -0.397038444740437
C7_1 C -0.807981407661877 -0.008770495793163 -0.440770530604762
C9_1 C -0.749831803759361 -0.115210311236464 -0.302663688405776
C6_1 C -0.854142932666059 -0.096491850421351 -0.389050136205940
H7_1 H -0.813095597489566 0.068014216216207 -0.512612619993065
C10_1 C -0.795936102610311 -0.202229239164730 -0.252116971741203
H9_1 H -0.709147885068793 -0.122044585282681 -0.268427518923428
S1_1 S -0.921766790782395 -0.082074618490129 -0.441932751726662
C11_1 C -0.848350445264087 -0.193526805891221 -0.295217872293964
H10_1 H -0.791868283288685 -0.276754688613562 -0.177491654620482
N3_1 N -0.948067103329005 0.064013784378491 -0.394466852529833
O1_1 O -0.909378970455098 -0.103979106635955 -0.581484810138324
O2_1 O -0.961512196992342 -0.182360723787146 -0.365230089470659
H11_1 H -0.884299157895608 -0.260604129915520 -0.254179028248671
C1_1 C -0.932736498532271 0.183297592809069 -0.458156092167562
N1_1 N -0.953240700382914 0.298124732349719 -0.386348042664319
C2_1 C -0.900158410803430 0.206166033760084 -0.582591413719022
H1_1 H -0.978487523014717 0.283056496440907 -0.296479378349701
C5_1 C -0.942202428484971 0.431288201880224 -0.425856967008650
H2_1 H -0.885822087548616 0.118106659016668 -0.643524798537269
C3_1 C -0.888828316613971 0.340995924740665 -0.625718553385970
C4_1 C -0.908540622494273 0.453888651883928 -0.549701568552880
N2_1 N -0.962962344398312 0.532067144094909 -0.344226239571991
H3_1 H -0.863695862385110 0.358424184348777 -0.722587036109454
H4_1 H -0.899426994173361 0.558687535582838 -0.583185747768322
H5_1 H -0.956913351839485 0.632371037315270 -0.373082779189836
H6_1 H -0.990256807109009 0.517101599768277 -0.256731691452488
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            223                                                 #
# Energy:          -17756.9573090 kJ/mol                               #
# Relative energy: 15.0048516 kJ/mol                                   #
# Density:         1.387125311 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_223
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.135578898147211
_cell_length_b 9.564320854275421
_cell_length_c 24.307260613281095
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 112.748497370229899
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.658601635372042 0.620772122865530 0.914828039980147
H1_0 H 0.563988528768283 0.610110953507821 0.911341593831962
C1_0 C 0.730862347271445 0.501521178540869 0.918433696626754
C5_0 C 0.704091652626744 0.754318711656349 0.917487569289514
C2_0 C 0.859719901613548 0.519975326136691 0.923824262647874
N3_0 N 0.662756722946450 0.383039063741016 0.917115312266652
C4_0 C 0.833272250350371 0.772848159116509 0.922860760189384
N2_0 N 0.621452553446505 0.858358623199163 0.914305641204251
H2_0 H 0.920470773319639 0.428755479400680 0.928496618762443
C3_0 C 0.908681720101805 0.655358830433286 0.926204602822526
S1_0 S 0.717928927638964 0.229772469160059 0.918140807680022
H4_0 H 0.872188967978810 0.878078386544559 0.926498104121692
H5_0 H 0.534017003038321 0.842134957350706 0.918251533007329
H6_0 H 0.655233913952339 0.958329454620595 0.924113695253500
H3_0 H 1.009942473129262 0.669006863470241 0.931882658610140
O1_0 O 0.858716196293666 0.210901154957069 0.947403724943781
O2_0 O 0.639620130543428 0.141436795729409 0.941667343454983
C6_0 C 0.670880087838864 0.173117489436375 0.842587471047587
C7_0 C 0.542371035359063 0.192918558527986 0.802452369586196
C11_0 C 0.759586726821589 0.099114669682866 0.826030456618107
H7_0 H 0.474719256262406 0.251916850336990 0.815956296680820
C8_0 C 0.502610004129045 0.136495877437076 0.745350797241413
C10_0 C 0.718467196936302 0.041986146523430 0.768880355957202
H11_0 H 0.859546231407426 0.086699808349780 0.857587459549095
H8_0 H 0.403135615275226 0.152944139609180 0.713594516904218
C9_0 C 0.590206750993188 0.059936764795650 0.728766187489133
H10_0 H 0.787643152672937 -0.015113429970023 0.755665485325037
H9_0 H 0.559114737001650 0.016015252098830 0.684164946245200
O2_1 O 0.389185401136146 0.648122735795686 0.898884765419863
S1_1 S 0.289887382473224 0.750616827083526 0.899106383640937
N3_1 N 0.369497493649394 0.888841620951474 0.927473344941590
O1_1 O 0.200487093034022 0.697486231695164 0.925163581081682
C6_1 C 0.194526459176325 0.795130836874792 0.823058323367268
C1_1 C 0.307644664942963 1.008915253678192 0.931217074486999
C7_1 C 0.065963420502634 0.749080026180611 0.796476334947046
C11_1 C 0.250556303428730 0.876816816196179 0.791506691497827
N1_1 N 0.381963740629406 1.127505201063475 0.936930927762219
C2_1 C 0.181855643805145 1.027204946738708 0.930057314023748
H7_1 H 0.024618017588405 0.686239730377324 0.822103592459845
C8_1 C -0.007706724723175 0.785354540499534 0.737292273105696
C10_1 C 0.175635315370842 0.913802169837745 0.732765821934901
H11_1 H 0.351468110765953 0.910730110118359 0.812693660548130
H1_1 H 0.475515503797619 1.116058447458492 0.938709687417238
C5_1 C 0.341146472150327 1.260675376866548 0.940630623361165
H2_1 H 0.123399908258632 0.935562389193805 0.928622907838524
C3_1 C 0.137467861170262 1.161958459503228 0.933575807591591
H8_1 H -0.107592839266642 0.748155541315068 0.715778856586123
C9_1 C 0.046678860676703 0.868470393046584 0.705742301637118
H10_1 H 0.218046790080753 0.976893739974052 0.707567709140186
C4_1 C 0.214193462151211 1.279269578250312 0.938239431343350
N2_1 N 0.425523994515525 1.366079701322714 0.947292886121280
H3_1 H 0.040629388561943 1.175662165685938 0.933947217520321
H9_1 H -0.011479947767048 0.897236121210425 0.659779965922252
H4_1 H 0.181235990334618 1.384487778804983 0.942071346698793
H5_1 H 0.390655267835652 1.465839951171895 0.939520639856084
H6_1 H 0.512063300154717 1.351494766106173 0.942265293814716
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            224                                                 #
# Energy:          -17756.8167149 kJ/mol                               #
# Relative energy: 15.1454457 kJ/mol                                   #
# Density:         1.433582627 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_224
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.236952577434419
_cell_length_b 9.542682179871111
_cell_length_c 10.604912952202845
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 79.221478792016185
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.686365298425106 0.965434726593143 -0.194968506765452
H1_0 H -0.692197980516994 0.936250081608694 -0.099996842599556
C1_0 C -0.671745257246361 0.860587037936929 -0.285436695846589
C5_0 C -0.686269917688627 1.105140425447070 -0.222769221952077
C2_0 C -0.654685121944111 0.903412123083017 -0.413687722867142
N3_0 N -0.676508117553998 0.729706403643685 -0.234743593060243
C4_0 C -0.667051818707710 1.147951806943378 -0.349873155326493
N2_0 N -0.702542994657778 1.196949763697084 -0.125688528085168
H2_0 H -0.646439163122058 0.825442821386961 -0.489099563745454
C3_0 C -0.651686917905168 1.045696883203064 -0.442891058540302
S1_0 S -0.649277352175388 0.596678785684121 -0.317937365565154
H4_0 H -0.666500184195250 1.259073106156563 -0.371984492874538
H5_0 H -0.704016448798846 1.298573748544704 -0.154507731743798
H6_0 H -0.733186200130251 1.169620628197023 -0.047346951963575
H3_0 H -0.639052673903377 1.076768800190976 -0.542927887080557
O1_0 O -0.664015716632695 0.475116505389216 -0.234088623941636
O2_0 O -0.665189687741169 0.587383110217179 -0.445275307123711
C6_0 C -0.571498864567420 0.615933102699113 -0.344615448326677
C7_0 C -0.541786570547729 0.673437185666954 -0.459744149875647
C11_0 C -0.541050407956208 0.572502064123334 -0.249570803021464
H7_0 H -0.565449586185556 0.700821175431837 -0.535453209132577
C8_0 C -0.481190851559927 0.690135189689781 -0.478183093729925
C10_0 C -0.480373068500082 0.587670085137650 -0.269969940503190
H11_0 H -0.564470787344942 0.524603515059385 -0.161825493405272
H8_0 H -0.457785508624886 0.733242009503956 -0.568329568962671
C9_0 C -0.450491701146141 0.647813294843168 -0.383655499347206
H10_0 H -0.456342920971742 0.550772335477625 -0.197510851987159
H9_0 H -0.403094968032823 0.659255536178898 -0.399938826439337
H5_1 H -0.782628877585941 0.793471199383553 0.012650271055121
N2_1 N -0.784559057399219 0.691501775563240 -0.015702559408141
C5_1 C -0.802344491878781 0.600045588287645 0.080614923208466
H6_1 H -0.753840047243214 0.664035911604501 -0.094329751766796
N1_1 N -0.802083712827973 0.460570953770026 0.052337481559847
C4_1 C -0.822668149655862 0.640689317117722 0.208422169936068
H1_1 H -0.792550007735757 0.431271252201689 -0.042832410042056
C1_1 C -0.816967486534270 0.355066533635033 0.141549903469874
C3_1 C -0.838903513950194 0.537569052314525 0.300156682687572
H4_1 H -0.822471220090296 0.751019898964608 0.232835490880863
C2_1 C -0.836054656955853 0.395151586480841 0.269538198425847
N3_1 N -0.810526239908033 0.225726797344342 0.087743785332542
H3_1 H -0.852440271989143 0.568026210585907 0.400230463807530
H2_1 H -0.845679590614485 0.315733013741809 0.343542674642620
S1_1 S -0.819331535480591 0.084869558638239 0.168235484900783
O1_1 O -0.795956847421882 0.087112160590917 0.287610644487284
O2_1 O -0.796562778928658 -0.025818807106355 0.076712518676298
C6_1 C -0.896029574248088 0.050131934684584 0.214367047286110
C7_1 C -0.915142564593391 -0.030874844740630 0.323995830216414
C11_1 C -0.935001203460745 0.093391820162595 0.136552579835455
H7_1 H -0.884177766575449 -0.063458770155462 0.383650151205171
C8_1 C -0.973858599089694 -0.070210928668047 0.354731507369656
C10_1 C -0.993800408918668 0.054523984205809 0.169138005223025
H11_1 H -0.919273989431759 0.156977407668004 0.051847749787401
H8_1 H -0.988969718687525 -0.133402834915660 0.439925464159301
C9_1 C -1.013190063623736 -0.027710485604142 0.277619724101684
H10_1 H -1.024676656017396 0.088425345549682 0.109716081273725
H9_1 H -1.059037171619189 -0.058617030210886 0.301439568504672
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            225                                                 #
# Energy:          -17756.7143006 kJ/mol                               #
# Relative energy: 15.2478600 kJ/mol                                   #
# Density:         1.451369624 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_225
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 10.306252446463642
_cell_length_b 8.538360737992459
_cell_length_c 13.161489487501317
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 99.917952235193439
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.533687696563920 0.706551051825836 0.115602531308449
H1_0 H -0.462550612709671 0.789302318355205 0.111033394180203
C1_0 C -0.591431294814373 0.634909480758365 0.024832409002427
C5_0 C -0.570817576992101 0.684223880833784 0.209262391790426
C2_0 C -0.695394352953911 0.531063328138165 0.031316696866185
N3_0 N -0.536301294611334 0.678237704798151 -0.057023986939914
C4_0 C -0.674413246140835 0.580826553591141 0.215427335138066
N2_0 N -0.502630284903902 0.760948188473137 0.291497665465574
H2_0 H -0.741698078156864 0.469454373791395 -0.037278460986986
C3_0 C -0.734584694292372 0.506369921286886 0.125926111769707
S1_0 S -0.598149822375850 0.631538216104450 -0.172054343582463
H4_0 H -0.704118517334902 0.561201107663531 0.289573237122213
H5_0 H -0.441467576051035 0.849207266088896 0.276725408410182
H6_0 H -0.551391252331211 0.777930742041791 0.351664375027873
H3_0 H -0.815115030496162 0.425277093519922 0.129946687632874
O1_0 O -0.502626920296753 0.671371923394032 -0.237879658888586
O2_0 O -0.648936838047162 0.468418481245591 -0.183039100642952
C6_0 C -0.735968790981232 0.757235016247174 -0.211431276318783
C7_0 C -0.712000570181985 0.906454329806106 -0.248164502513801
C11_0 C -0.863901112758658 0.706820748265832 -0.208045301039720
H7_0 H -0.611494078985530 0.942311883196566 -0.251279467574094
C8_0 C -0.818012120166000 1.005112277999052 -0.282956226341849
C10_0 C -0.969289420778676 0.806814978768894 -0.243095326004127
H11_0 H -0.881327334187909 0.589534280420397 -0.181442476991278
H8_0 H -0.800024105077430 1.120495129459515 -0.312925741899490
C9_0 C -0.946795369638139 0.955172779226279 -0.281006092949378
H10_0 H -1.069312629933260 0.766387818525474 -0.242378879813949
H9_0 H -1.028707308746341 1.032375187145607 -0.310360205164191
H10_1 H -0.714684033026847 1.076205645629012 0.058275849197298
C10_1 C -0.787158744100225 1.010679525115029 0.092480204141159
C11_1 C -0.771753545977613 1.001709701014934 0.199701496636960
C9_1 C -0.891489408679161 0.933403188139178 0.030936124206892
C6_1 C -0.862678069941859 0.916671701385513 0.245044528212141
H11_1 H -0.687312210799339 1.059458187150540 0.245042498263239
C8_1 C -0.981650927811327 0.848394943865652 0.076834372908361
H9_1 H -0.901788881547278 0.937847777346435 -0.052721364852367
S1_1 S -0.841651380045225 0.897087052054670 0.382352720092952
C7_1 C -0.968667735498236 0.840895178634360 0.183964750180987
H8_1 H -1.061895831658078 0.785602219343361 0.029190874714816
N3_1 N -0.875809918287433 1.059554303866415 0.431541156551870
O1_1 O -0.706007189003699 0.843709357291246 0.419058814244074
O2_1 O -0.945379779557824 0.787859532587534 0.400804811478774
H7_1 H -1.038858695949798 0.775635823111456 0.220166773834234
C1_1 C -0.789899458858865 1.181208802068698 0.449751683476971
N1_1 N -0.839362972018240 1.306288828101775 0.497425559624370
C2_1 C -0.663226609547268 1.198229802046068 0.426151801002354
H1_1 H -0.929289553232078 1.292310775246627 0.521201636360687
C5_1 C -0.775498656261363 1.445571871592719 0.519878329299262
H2_1 H -0.618162383350134 1.102444424425571 0.391300349631658
C3_1 C -0.596424029439766 1.339615582171232 0.447246584608587
C4_1 C -0.650122955441781 1.464086665292401 0.493387342610305
N2_1 N -0.835361046458934 1.555899348269408 0.567811023011769
H3_1 H -0.499239272878394 1.352397730532287 0.426361035599737
H4_1 H -0.599448173627996 1.575103573594851 0.508842498185396
H5_1 H -0.793548582359611 1.663512477239471 0.573267341089392
H6_1 H -0.935187681674478 1.552794246012383 0.568668239204435
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            226                                                 #
# Energy:          -17756.6753007 kJ/mol                               #
# Relative energy: 15.2868599 kJ/mol                                   #
# Density:         1.428341123 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_226
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.506584306391817
_cell_length_b 7.875105692687941
_cell_length_c 18.594096004590671
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 68.541068449464163
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -1.077675986882424 0.619625068208178 0.847534442109441
H1_0 H -0.987497202737748 0.639448161716295 0.792579541038882
C1_0 C -1.198921668496042 0.743714549016185 0.876713667489712
C5_0 C -1.060522108193045 0.479447168904332 0.887144502872669
C2_0 C -1.314651288392930 0.720740593424656 0.952358632159837
N3_0 N -1.184575007374912 0.871579550356254 0.825567578123510
C4_0 C -1.171776444373828 0.459306314760647 0.963676367209717
N2_0 N -0.932054568813901 0.372413253754318 0.849788229654041
H2_0 H -1.414982690713583 0.811684696701501 0.978173470686194
C3_0 C -1.297395781815200 0.580127571615460 0.994447749202276
S1_0 S -1.285856795128856 1.047196104105780 0.848782933845037
H4_0 H -1.161968955424475 0.347724461338390 0.995998017641972
H5_0 H -0.889677349818161 0.365742361517728 0.790347818752183
H6_0 H -0.930069335240422 0.260094263409789 0.876003594473270
H3_0 H -1.387470442088621 0.564333100836115 1.053302426132504
O1_0 O -1.327938927356759 1.097540047203810 0.929347536662436
O2_0 O -1.185571818563574 1.170304255847759 0.790692288310935
C6_0 C -1.477915247159308 1.021821812246889 0.832167647887383
C7_0 C -1.476447462347478 1.046979941522777 0.757437498247147
C11_0 C -1.625408803002886 0.974666853832116 0.892866454156883
H7_0 H -1.360596661560646 1.085607134444901 0.711250230218903
C8_0 C -1.624754686518030 1.023212566179653 0.743475367804302
C10_0 C -1.773598853026540 0.952633843696322 0.877935321735866
H11_0 H -1.626081562060820 0.957492749016105 0.951008848225846
H8_0 H -1.624537996241518 1.041080863635962 0.685420785335162
C9_0 C -1.773456444940981 0.976212268243228 0.803524170094323
H10_0 H -1.890024009468069 0.916467926705521 0.924815272512226
H9_0 H -1.889221936260184 0.956925023571307 0.792444322161183
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            227                                                 #
# Energy:          -17756.6444897 kJ/mol                               #
# Relative energy: 15.3176709 kJ/mol                                   #
# Density:         1.399151842 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_227
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c a'
_symmetry_Int_Tables_number 54
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z
3 -x,y,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z
7 x,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 23.520265732784146
_cell_length_b 10.925922321863361
_cell_length_c 9.210513010205993
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.433995889187625 0.843896900554636 0.862365647419109
H1_0 H -0.425727546123629 0.937110265655040 0.862955848880262
C1_0 C -0.425444734139266 0.784317101999202 0.732556956647288
C5_0 C -0.443285595231491 0.787886157082859 0.992219431667795
C2_0 C -0.424417342894801 0.656175132460235 0.735616693973454
N3_0 N -0.418949626690357 0.862784746691460 0.618904913993815
C4_0 C -0.444649718580817 0.659254635510203 0.994940605092398
N2_0 N -0.450055039772406 0.859127735347964 1.110138844072842
H2_0 H -0.418021427157540 0.606242769515624 0.635220967318822
C3_0 C -0.434070911133775 0.595968147368749 0.867133299168303
S1_0 S -0.390385816179935 0.818958759449632 0.471429763436634
H4_0 H -0.453138813373039 0.613040509410090 1.097008990915742
H5_0 H -0.439466758612424 0.950368192849051 1.107498101250279
H6_0 H -0.446539521347829 0.817922780660856 1.208855625088547
H3_0 H -0.433627347555717 0.496133736519850 0.869620590259863
O1_0 O -0.417634643904807 0.714729316193012 0.397645510428892
O2_0 O -0.385846449269082 0.929283928549540 0.379875201366265
C6_0 C -0.319155292639428 0.776188702516891 0.513560291846374
C7_0 C -0.288812873921202 0.847714686807214 0.612704949289216
C11_0 C -0.293320513504350 0.680349858571286 0.438580284940276
H7_0 H -0.310287929283047 0.920863519017898 0.671070860642843
C8_0 C -0.231408078380246 0.823530032154478 0.635096548695036
C10_0 C -0.235606959666646 0.657781932374732 0.461046350885246
H11_0 H -0.318105710519491 0.626364735526425 0.362169472985936
H8_0 H -0.207154778586481 0.877430493132418 0.712748165358995
C9_0 C -0.204809444867410 0.729136935948493 0.558692771188172
H10_0 H -0.214410332676833 0.585113254806119 0.401205278897415
H9_0 H -0.159874943068319 0.710539172467266 0.576018246612572
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            228                                                 #
# Energy:          -17756.5555596 kJ/mol                               #
# Relative energy: 15.4066009 kJ/mol                                   #
# Density:         1.416608669 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_228
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 10.012742917167603
_cell_length_b 12.653634544630656
_cell_length_c 9.225730368837020
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.907189280960149 0.832986863625660 0.628001182865226
H1_0 H 0.816353924383093 0.793281316746293 0.632751636358824
C1_0 C 0.966487308267873 0.841088707636549 0.493508510077950
C5_0 C 0.963683392180740 0.866845323074363 0.754679425763840
C2_0 C 1.090819813393849 0.891195626264664 0.486539930290264
N3_0 N 0.891567429792725 0.797423845901689 0.386045519390187
C4_0 C 1.090717417033043 0.913935003301812 0.748295261395612
N2_0 N 0.895209597330586 0.852678041387597 0.877664247852081
H2_0 H 1.137109189200171 0.902297964641824 0.381500048296303
C3_0 C 1.151280734133954 0.925676580956657 0.614462056037193
S1_0 S 0.952774526891670 0.760017738908148 0.234677471929038
H4_0 H 1.135954247922419 0.942400126931776 0.847780995141067
H5_0 H 0.800534132662897 0.820930582298913 0.879433564007925
H6_0 H 0.943423552339525 0.862467879453575 0.974015706352960
H3_0 H 1.249362354297767 0.962608966683807 0.608908019125501
O1_0 O 0.837228582177991 0.727176698672746 0.146905984451085
O2_0 O 1.042075880520010 0.836801511475425 0.164138905378167
C6_0 C 1.046003752918671 0.643105972462505 0.272700906143186
C7_0 C 0.996816820401356 0.545991342446151 0.224817088024403
C11_0 C 1.161801235058639 0.648719450685835 0.357808500323069
H7_0 H 0.907531485476746 0.543427320560026 0.157988480826350
C8_0 C 1.062479456149795 0.453319030814625 0.265530889741509
C10_0 C 1.224287964281604 0.555438339087928 0.400394481232327
H11_0 H 1.202093258096207 0.724504272237126 0.391778579722066
H8_0 H 1.024130330505396 0.377568074311132 0.228160172320088
C9_0 C 1.174586500671364 0.457601306296150 0.355079872861880
H10_0 H 1.312833592948812 0.559102121608623 0.468751716926884
H9_0 H 1.223616382758974 0.385094312671687 0.389507889265014
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            229                                                 #
# Energy:          -17756.5493271 kJ/mol                               #
# Relative energy: 15.4128334 kJ/mol                                   #
# Density:         1.460060443 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_229
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.610014632966051
_cell_length_b 10.637578826509587
_cell_length_c 11.367086566944499
_cell_angle_alpha 82.889331531945388
_cell_angle_beta 79.649769424548296
_cell_angle_gamma 87.588289598888196
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.048740781281284 0.326779190861043 0.140679383763740
H1_0 H 0.078949988725732 0.233152281761746 0.135940734075722
C1_0 C 0.149279506039316 0.408919975003689 0.157586825598638
C5_0 C -0.089774288629685 0.357877970639136 0.136730348679055
C2_0 C 0.103043522542244 0.532926622624412 0.175140127062934
N3_0 N 0.279035496375223 0.352307924200343 0.152350259144060
C4_0 C -0.136999523987364 0.481089078816832 0.157141074720755
N2_0 N -0.172802042785448 0.266828999990304 0.116178952677132
H2_0 H 0.179067750723218 0.602790243459659 0.182167529128741
C3_0 C -0.039145627107655 0.565689878764549 0.175841735983862
S1_0 S 0.417433566063617 0.414612535254614 0.178836806530050
H4_0 H -0.246265417200627 0.508934618135977 0.153066086687737
H5_0 H -0.127103628780836 0.194207133706568 0.071457011837533
H6_0 H -0.272785210906396 0.294138864643368 0.103500942856735
H3_0 H -0.073126437739617 0.662858779897106 0.187774379538731
O1_0 O 0.536402758029509 0.341307737491022 0.118820691783142
O2_0 O 0.422936502756948 0.552723553544862 0.152924261175304
C6_0 C 0.415730204089090 0.379873135553001 0.337186068075169
C7_0 C 0.307819559297149 0.432383182574649 0.417278931269547
C11_0 C 0.523752666118451 0.305734830431281 0.379684190101473
H7_0 H 0.224296222460693 0.490610134981313 0.383538358318911
C8_0 C 0.308010843481104 0.409549210929833 0.540510594348053
C10_0 C 0.522539258717825 0.282984303087676 0.503525477478950
H11_0 H 0.609284766710580 0.268467706760918 0.316164644073788
H8_0 H 0.224240323762655 0.450271434285534 0.603203351272371
C9_0 C 0.415091154863745 0.334965397028281 0.583989237094051
H10_0 H 0.606688387826090 0.225249334096465 0.537031194417649
H9_0 H 0.415468912731047 0.318843982903593 0.680369918444305
O1_1 O 0.070732686261819 0.064242888986493 0.151369727455765
S1_1 S 0.072728080784250 -0.075166470148604 0.163402187620005
N3_1 N 0.221257064769713 -0.139575475326535 0.119378136121263
O2_1 O -0.028530189471879 -0.129902156061336 0.102675183097043
C6_1 C 0.018170432776108 -0.122364073406048 0.320861960777605
C1_1 C 0.343263062779904 -0.097429869664132 0.143103169380500
C7_1 C 0.089096233101777 -0.217712822141466 0.383973500929149
C11_1 C -0.102168916194879 -0.061169244173627 0.378127227303623
N1_1 N 0.461096951981075 -0.165549945342008 0.095860530304502
C2_1 C 0.365154461510437 0.002124467879124 0.207218516949537
H7_1 H 0.183061806435071 -0.263683966909655 0.337944140259772
C8_1 C 0.037973367316695 -0.252335690533116 0.506268015251381
C10_1 C -0.153587977772175 -0.097935567680451 0.499222067943612
H11_1 H -0.153515413128106 0.015553616274444 0.328158745772014
H1_1 H 0.444045575557524 -0.241305858467908 0.052884723056190
C5_1 C 0.596315577134180 -0.141817527164007 0.106997700208556
H2_1 H 0.275988265749829 0.060768440768131 0.241563229444773
C3_1 C 0.502137884987496 0.027521426092272 0.220479304651087
H8_1 H 0.093095586758468 -0.325896108730903 0.556921115401471
C9_1 C -0.083485284789967 -0.193213918544505 0.563306116447478
H10_1 H -0.247765479855482 -0.051286099093152 0.544107811846344
C4_1 C 0.618188471991538 -0.042267667261742 0.171492328756976
N2_1 N 0.701627784803672 -0.216884615278083 0.058702046878750
H3_1 H 0.517753009588489 0.105970565119699 0.269301195509511
H9_1 H -0.124425739212091 -0.220995270969921 0.658021122579866
H4_1 H 0.725780877057121 -0.022223293851330 0.178868840879713
H5_1 H 0.801067539755951 -0.187650206244530 0.059728285282355
H6_1 H 0.689197292535702 -0.266952087183903 -0.010796110550339
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            230                                                 #
# Energy:          -17756.5055943 kJ/mol                               #
# Relative energy: 15.4565663 kJ/mol                                   #
# Density:         1.384199839 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_230
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'I b a 2'
_symmetry_Int_Tables_number 45
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,-y+1/2,z+1/2
7 x,-y,z+1/2
8 -x,y,z+1/2
_cell_length_a 23.524529160684207
_cell_length_b 10.640217471621503
_cell_length_c 9.558258306555475
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.070048664787007 -0.350508995692582 0.689148218996272
H1_0 H 0.077733954165144 -0.446050352376940 0.694585609051987
C1_0 C 0.077226887313515 -0.281196628679860 0.809888379589269
C5_0 C 0.057718673305517 -0.301237113596533 0.560630825651903
C2_0 C 0.071565868574008 -0.150426891430199 0.798741593988401
N3_0 N 0.087617883532729 -0.353375808239561 0.923777162109066
C4_0 C 0.050714849746925 -0.170492955503444 0.550171346631426
N2_0 N 0.053177562664789 -0.380629289340126 0.452435742891770
H2_0 H 0.077495128571268 -0.093395427302358 0.891418231418550
C3_0 C 0.058633524926502 -0.097756177604346 0.668983804820094
S1_0 S 0.115913201247980 -0.306392056439471 1.065122871883534
H4_0 H 0.039937462713637 -0.129918873741337 0.449290729976765
H5_0 H 0.055755833318401 -0.345526632767815 0.353639437583489
H6_0 H 0.064024498342817 -0.474211444168037 0.459463966076166
H3_0 H 0.055515050257656 0.004058071388869 0.660451840968587
O1_0 O 0.112170355782483 -0.171749847159175 1.094864477563078
O2_0 O 0.093474318218394 -0.389292793071280 1.176128502827988
C6_0 C 0.189215901912293 -0.344712495241024 1.045741937422042
C7_0 C 0.220992340397504 -0.278595319380453 0.946121751747148
C11_0 C 0.213584716045791 -0.440378211394359 1.125776269811040
H7_0 H 0.201629290817963 -0.203292764267949 0.885413380727795
C8_0 C 0.277825870439667 -0.310268921380275 0.925791703421246
C10_0 C 0.270612583518540 -0.471119633792244 1.104351572990020
H11_0 H 0.188263650864932 -0.489882959821924 1.203512705838144
H8_0 H 0.302960911827910 -0.259418618494224 0.848657858756240
C9_0 C 0.302409589413554 -0.407093998910572 1.003957421810595
H10_0 H 0.290273121123371 -0.545881111969195 1.165059360493677
H9_0 H 0.346618363178190 -0.432607462156279 0.987206937953718
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            231                                                 #
# Energy:          -17756.4278522 kJ/mol                               #
# Relative energy: 15.5343083 kJ/mol                                   #
# Density:         1.447829905 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_231
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 22.807501265619468
_cell_length_b 9.488363540351594
_cell_length_c 10.749579987012545
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 79.503429149791927
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.067024766895601 0.937704755219660 -0.679301258772957
H1_0 H -0.061935198071203 0.909529918786233 -0.589437035419021
C1_0 C -0.072105085940455 0.831404710559314 -0.764271615327909
C5_0 C -0.070452298693381 1.078068683378042 -0.704361846641116
C2_0 C -0.078343524507170 0.872786738648437 -0.886212182037380
N3_0 N -0.071211244906455 0.700235362837135 -0.714241930406494
C4_0 C -0.078942889419890 1.119399569486410 -0.824851347479748
N2_0 N -0.067341161734067 1.169510974606801 -0.609431908725883
H2_0 H -0.080258046787951 0.794915304889900 -0.958914042938642
C3_0 C -0.081782373384897 1.015422579451783 -0.914094898475027
S1_0 S -0.091314259097850 0.569289421697685 -0.787597805508083
H4_0 H -0.081754133096415 1.231165518032411 -0.844302624092733
H5_0 H -0.062816159187549 1.272922085694352 -0.634508038924091
H6_0 H -0.048666158458051 1.134760994345589 -0.536084175090414
H3_0 H -0.086616061335086 1.042902274418534 -1.009963123083763
O1_0 O -0.057995528993588 0.550384861099008 -0.918386639631633
O2_0 O -0.089460425195870 0.444468506440225 -0.708198556453957
C6_0 C -0.167329181181893 0.600576898541107 -0.800786638574012
C7_0 C -0.203507466460805 0.678938262420970 -0.706637871844958
C11_0 C -0.189562186611459 0.547079696375660 -0.903927582410319
H7_0 H -0.185782014178613 0.717329646802527 -0.625563968919018
C8_0 C -0.262105320308538 0.707690858034993 -0.718475565361906
C10_0 C -0.248478749296931 0.575829926843229 -0.914349560075143
H11_0 H -0.161252912496005 0.483366616514970 -0.974860565200556
H8_0 H -0.290820635273569 0.768310275582964 -0.645646703392407
C9_0 C -0.284308370174137 0.657884475244396 -0.822912261833654
H10_0 H -0.266407147276172 0.533257291511234 -0.993798807388844
H9_0 H -0.329966731792769 0.682175112208096 -0.831396726831666
H9_1 H -0.173121661633137 1.333391424974097 -0.516732612480213
C9_1 C -0.219116938827891 1.351016510974286 -0.526631087581891
C8_1 C -0.257358877963077 1.428749294603364 -0.435870671078225
C10_1 C -0.239410091835267 1.297451500866749 -0.632118273455430
C7_1 C -0.316534376317678 1.449795538363858 -0.448422543441755
H8_1 H -0.241094948940195 1.473792830498496 -0.355316360749516
C11_1 C -0.298281703368786 1.318994842051712 -0.646256548312638
H10_1 H -0.208963118638388 1.239709283523603 -0.704162538917803
C6_1 C -0.336695275166655 1.393516335829559 -0.553058193382367
H7_1 H -0.346905654934377 1.509345570290581 -0.377829289526669
H11_1 H -0.314390818215673 1.277784538722733 -0.728351991978156
S1_1 S -0.413079852654468 1.419450237022748 -0.566789765281018
N3_1 N -0.432907212202772 1.286734287219202 -0.641057523350306
O1_1 O -0.415263032904148 1.542109583176257 -0.648420520458900
O2_1 O -0.446270317679064 1.434734908566407 -0.436468653563046
C1_1 C -0.428783195511617 1.155041982364881 -0.594184263494232
N1_1 N -0.440319065719123 1.048829537653280 -0.674506130971582
C2_1 C -0.414037551936912 1.113689439990836 -0.478566634067734
H1_1 H -0.447459085479935 1.077210076195550 -0.763169667325404
C5_1 C -0.438810067205735 0.908149260253322 -0.647731683121081
H2_1 H -0.407307945869916 1.192083990332496 -0.409295153961896
C3_1 C -0.410477048033099 0.971087609651266 -0.451297295833501
C4_1 C -0.421852626956912 0.866935451307560 -0.534236686155511
N2_1 N -0.452476316399889 0.814794473032034 -0.733132022723703
H3_1 H -0.400405539290735 0.942746887025410 -0.359427712818002
H4_1 H -0.420843942274662 0.755348161579075 -0.512483296180216
H5_1 H -0.481311489971046 0.842067387684919 -0.791530449035527
H6_1 H -0.454359291435802 0.712506791173390 -0.703359990054404
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            232                                                 #
# Energy:          -17756.2815177 kJ/mol                               #
# Relative energy: 15.6806429 kJ/mol                                   #
# Density:         1.380135083 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_232
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.802049125386425
_cell_length_b 10.788775458678561
_cell_length_c 9.471610142053173
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 80.590627728939850
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.192844898311199 0.597098443579614 0.179668043950024
H1_0 H -0.185424007090727 0.691695251462500 0.174103955556739
C1_0 C -0.186774143181485 0.532916943863497 0.052428627027177
C5_0 C -0.199085180580614 0.543893499272608 0.311996621448764
C2_0 C -0.188195205088605 0.403392803419153 0.060555393806077
N3_0 N -0.180359456121125 0.608006416185424 -0.064936818378840
C4_0 C -0.200109458145424 0.414066058956617 0.320473626323437
N2_0 N -0.203907084831716 0.619754494100006 0.426377204083864
H2_0 H -0.183982626328159 0.350341992552524 -0.037722746567800
C3_0 C -0.194682367232604 0.346280334067458 0.194503674368535
S1_0 S -0.146590736080229 0.563971819328277 -0.214955085065230
H4_0 H -0.205090565412870 0.370351145779245 0.425091812458978
H5_0 H -0.195380482191555 0.584829310503643 0.520339186258593
H6_0 H -0.196579822974365 0.713755565034099 0.415555748320422
H3_0 H -0.194813997689256 0.245459768372823 0.200083306330542
O1_0 O -0.158848296494168 0.439271733970989 -0.262796230104711
O2_0 O -0.154923182798085 0.662361806007661 -0.318396116534154
C6_0 C -0.072893443449320 0.568701929122948 -0.198296074584577
C7_0 C -0.054329146730646 0.650284653816992 -0.100864344482033
C11_0 C -0.034631027551309 0.492825928370557 -0.286700661918116
H7_0 H -0.084823797143031 0.707658089261784 -0.031522367906184
C8_0 C 0.003549870612921 0.655584002011561 -0.092460199415636
C10_0 C 0.023232260299669 0.500128391129765 -0.278339273598967
H11_0 H -0.050332267276416 0.428484329935711 -0.359679079133015
H8_0 H 0.018320332031735 0.716838395570774 -0.014735422401449
C9_0 C 0.042265503510096 0.581303531107323 -0.181439095001226
H10_0 H 0.053431613144128 0.441165360191804 -0.346524465776329
H9_0 H 0.087331945592426 0.586185719704609 -0.174223060352148
H3_1 H -0.315937978111878 0.749704455127670 0.360641590197399
C3_1 C -0.317184673671550 0.850317502468398 0.369853656033399
C2_1 C -0.329931701217712 0.903170312409438 0.505538711446194
C4_1 C -0.306357053111515 0.921572071714104 0.246327602943539
C1_1 C -0.331808326090121 1.032687470860965 0.518579184513788
H2_1 H -0.337273068863913 0.847145724115353 0.601633550553603
C5_1 C -0.309697029803179 1.050895964584627 0.259369990323368
H4_1 H -0.295433802642295 0.880731834603875 0.140526477919688
N1_1 N -0.322184846727531 1.100225984392318 0.393454538546818
N3_1 N -0.341002846805269 1.105717228984432 0.636658575283082
N2_1 N -0.301084009052513 1.130221452413332 0.148083286161550
H1_1 H -0.327853247364511 1.195212095997138 0.401405776869583
S1_1 S -0.365117138712526 1.058567147715581 0.793693539160040
H5_1 H -0.313026296750539 1.221732015195749 0.161689752500635
H6_1 H -0.306581131464807 1.097367891168866 0.050325726985391
O1_1 O -0.342882682660921 1.145462041015471 0.891597789730708
O2_1 O -0.356014679817882 0.927504884325659 0.822166154828857
C6_1 C -0.439960810152505 1.085411360899466 0.817274124768850
C7_1 C -0.465401140014351 1.165159453550053 0.925140862466958
C11_1 C -0.472218806006164 1.023906347271212 0.728016482750559
H7_1 H -0.439508928145368 1.210559122803793 0.994517591635314
C8_1 C -0.524185405205904 1.183432023575563 0.943822171445584
C10_1 C -0.530768589683974 1.044053484860735 0.746774014248218
H11_1 H -0.451929415634171 0.960160665082995 0.646049568183871
H8_1 H -0.544743277148383 1.242940004689149 1.029882304690463
C9_1 C -0.556680674308479 1.123628719573031 0.854544754168118
H10_1 H -0.556397380430327 0.996347290516539 0.678292183993690
H9_1 H -0.602504422632830 1.137441851865681 0.870037005911345
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            233                                                 #
# Energy:          -17756.2312360 kJ/mol                               #
# Relative energy: 15.7309245 kJ/mol                                   #
# Density:         1.445229535 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_233
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 6.000515230115798
_cell_length_b 43.251159182020977
_cell_length_c 9.753734467208222
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 115.146842653075481
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.234379821734858 0.350298779846811 0.327483971965443
H1_0 H -0.388966759237156 0.363625224652982 0.301336783422902
C1_0 C -0.113692317819396 0.339174768562769 0.473800309669671
C5_0 C -0.155920282198641 0.346244860056092 0.215573098980898
C2_0 C 0.102176657338144 0.322318396614760 0.507267109759731
N3_0 N -0.226807482515878 0.346718438640360 0.563593265908899
C4_0 C 0.061276820452766 0.329166711482476 0.250131587786505
N2_0 N -0.290882004744601 0.358231472167148 0.079476941291831
H2_0 H 0.207592525983869 0.314202454206643 0.621648540377829
C3_0 C 0.185273647506871 0.317621641534443 0.395396444246765
S1_0 S -0.128666383900445 0.336835409768561 0.737327202031150
H4_0 H 0.127086998439637 0.326204817333115 0.162935660302024
H5_0 H -0.228049281151139 0.357152307110168 -0.002680380445510
H6_0 H -0.438768536994177 0.372624104675455 0.055679744110284
H3_0 H 0.355807135452856 0.304801548660446 0.425440525291757
O1_0 O 0.138842752329071 0.335358545749717 0.821847864159424
O2_0 O -0.258009531490710 0.357636045435440 0.799183941158906
C6_0 C -0.242106329441816 0.298771844474540 0.743273972282993
C7_0 C -0.161001476532885 0.273851899856091 0.684852914100839
C11_0 C -0.405866858925095 0.294145357845269 0.808919842052619
H7_0 H -0.033434217050054 0.277443002526362 0.633803663493912
C8_0 C -0.246757651450984 0.244224662537533 0.691277389547029
C10_0 C -0.491044499110492 0.264310037243708 0.814256156999908
H11_0 H -0.469206839279287 0.313582237257396 0.853713032980735
H8_0 H -0.183813383239893 0.224820311478805 0.646141006802149
C9_0 C -0.412077387801099 0.239394498368479 0.755586682489872
H10_0 H -0.619401236120018 0.260762928733890 0.864957577069258
H9_0 H -0.478116318443598 0.216124894958171 0.759877511539760
O1_1 O -0.658087766293934 0.392327529410304 0.201431170122856
S1_1 S -0.773908391613020 0.414753565718039 0.076122102570821
N3_1 N -0.685584593971696 0.404734714418643 -0.048825827200699
O2_1 O -1.038157543746696 0.419239856273601 0.027477108101773
C6_1 C -0.631254939286070 0.451097875733008 0.150754321569947
C1_1 C -0.800979192312552 0.412411924694444 -0.197129865471124
C7_1 C -0.725085141887056 0.467908577598177 0.236916907425051
C11_1 C -0.431622093994789 0.462055372079367 0.127182188969182
N1_1 N -0.681870392667264 0.401388058338987 -0.281283306441094
C2_1 C -1.018644188789820 0.429215309891687 -0.275005069931387
H7_1 H -0.881739564901062 0.459061595725521 0.253175219084813
C8_1 C -0.617838979078262 0.496035591245445 0.300281095180978
C10_1 C -0.327235014855180 0.490473049880921 0.190319888825451
H11_1 H -0.359429976954334 0.448672817543766 0.060426245694882
H1_1 H -0.525609424581977 0.388442909770653 -0.226466761575776
C5_1 C -0.762525574167536 0.405230745824523 -0.434215854936998
H2_1 H -1.119282602613388 0.437643896101923 -0.212969376607200
C3_1 C -1.105560933449886 0.433299415416756 -0.431101500853135
H8_1 H -0.690943143110775 0.509060445136193 0.367512015386239
C9_1 C -0.418702565956900 0.507388624577142 0.276978296230844
H10_1 H -0.175460256402994 0.499681747172199 0.169705724940736
C4_1 C -0.982363508286958 0.421765155763382 -0.512320870257366
N2_1 N -0.626753204025043 0.393477997126592 -0.500302398315767
H3_1 H -1.277960394354139 0.445638918066327 -0.492379047709111
H9_1 H -0.334681219074203 0.529405448039432 0.326081970913592
H4_1 H -1.054164527993383 0.424372632642753 -0.634348884850991
H5_1 H -0.684022370288409 0.395361039756746 -0.614729419359206
H6_1 H -0.480801084418259 0.378862991945567 -0.446704923215028
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            234                                                 #
# Energy:          -17756.1453871 kJ/mol                               #
# Relative energy: 15.8167735 kJ/mol                                   #
# Density:         1.396348099 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_234
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 12.846696641102930
_cell_length_b 20.287963996399878
_cell_length_c 9.678143067183175
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 109.910063707131371
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.147238578705840 0.079778212249158 -0.272166948079555
H1_0 H -0.147477284246678 0.029328241890248 -0.260633329478231
C1_0 C -0.163353642315275 0.118215930812870 -0.163270354537963
C5_0 C -0.131542154631643 0.103467019451062 -0.395983156849178
C2_0 C -0.167176422077783 0.186592902290809 -0.185457152263937
N3_0 N -0.171838244111283 0.082361443169304 -0.049471081050891
C4_0 C -0.133766800447927 0.172056001704745 -0.416713079137996
N2_0 N -0.113243662770997 0.059823491822647 -0.489198798572701
H2_0 H -0.178256544840919 0.218909969042513 -0.102756476268711
C3_0 C -0.151740067088084 0.212079500064079 -0.310760735626040
S1_0 S -0.192221055224053 0.112828983453822 0.091138144194098
H4_0 H -0.120071658707538 0.191763268592451 -0.513441921504378
H5_0 H -0.126942424722146 0.010190092892023 -0.483471513800356
H6_0 H -0.115038144855794 0.075636577246949 -0.590097712667861
H3_0 H -0.153062035622912 0.265390114931389 -0.325043012418965
O1_0 O -0.155680869613641 0.060865241363064 0.204384861755137
O2_0 O -0.145394412521126 0.178194249142049 0.136843106748969
C6_0 C -0.338420869817170 0.119714480015088 0.047175093656206
C7_0 C -0.395961447926624 0.073161897253531 0.099542888019175
C11_0 C -0.393428053508333 0.172909979014755 -0.038697208792249
H7_0 H -0.351753922287544 0.032147523071560 0.166447781333574
C8_0 C -0.509850344457327 0.080648607275352 0.066285667082308
C10_0 C -0.507063518366886 0.179934712076399 -0.070756882326577
H11_0 H -0.348682069536090 0.209257030731351 -0.079214308019560
H8_0 H -0.555422979140889 0.044647563473977 0.106596243352842
C9_0 C -0.565195648488932 0.133994721474275 -0.017916110606359
H10_0 H -0.549548550777591 0.221633995821810 -0.136937572805819
H9_0 H -0.653748568471488 0.140118363353335 -0.041880446349326
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            235                                                 #
# Energy:          -17756.1312117 kJ/mol                               #
# Relative energy: 15.8309489 kJ/mol                                   #
# Density:         1.442854118 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_235
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 15.442207484646993
_cell_length_b 9.521755952218557
_cell_length_c 15.609900998900700
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.121235504769726 0.444189812405903 0.156290797055165
H1_0 H -0.187424895554721 0.437059694189382 0.167876661110128
C1_0 C -0.088600043615871 0.577196820798701 0.143250153057227
C5_0 C -0.073792012471719 0.323586394450190 0.154940876266235
C2_0 C -0.000616629376555 0.587821199621557 0.122452195469010
N3_0 N -0.149701724829603 0.677641752893375 0.155615925771219
C4_0 C 0.014455849844220 0.333483270274949 0.135197352559338
N2_0 N -0.115294302640497 0.202565357172531 0.173334478000387
H2_0 H 0.027482694110079 0.690540665840297 0.111521673440314
C3_0 C 0.048879582760390 0.465393863908548 0.118656306468239
S1_0 S -0.137679427260844 0.839306969499888 0.138430868301918
H4_0 H 0.054151030085235 0.239484532285935 0.134386796819425
H5_0 H -0.083024642460838 0.109260425336487 0.172585085532058
H6_0 H -0.180385327604120 0.198960406650203 0.182349716695725
H3_0 H 0.117501360183307 0.473521320032510 0.103343459029767
O1_0 O -0.206000356704325 0.910301252225951 0.188682122798755
O2_0 O -0.050997309385855 0.899640603075556 0.151687783367821
C6_0 C -0.164176907067502 0.867237753099886 0.028296972756435
C7_0 C -0.230095950133489 0.788146357514984 -0.009662756267274
C11_0 C -0.119482438924085 0.969353070461628 -0.018268256097601
H7_0 H -0.262980304141443 0.706308417829851 0.026590670723375
C8_0 C -0.251843929977674 0.813812941044957 -0.094832426596282
C10_0 C -0.141054101531372 0.992406992139371 -0.103920222344012
H11_0 H -0.067675479699447 1.028658165519082 0.011947514942264
H8_0 H -0.302528118142256 0.752136145063301 -0.125189453819631
C9_0 C -0.207769358471439 0.915809340294981 -0.141929516111719
H10_0 H -0.103691325074573 1.067802262596520 -0.141049393719354
H9_0 H -0.224849252268388 0.933680837998571 -0.208506224924895
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            236                                                 #
# Energy:          -17756.0973430 kJ/mol                               #
# Relative energy: 15.8648176 kJ/mol                                   #
# Density:         1.375908225 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_236
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.529267402909802
_cell_length_b 10.780745762494899
_cell_length_c 9.524805945529643
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 85.002960177226129
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.693743963491752 0.098963726624911 0.732706838092187
H1_0 H -0.688816527086131 0.194169189493839 0.725832258804733
C1_0 C -0.686467853529593 0.031748291853630 0.609393986956811
C5_0 C -0.700135804549791 0.048643310955275 0.864651807325193
C2_0 C -0.685721038195795 -0.097557564954470 0.621448779068188
N3_0 N -0.682341459813986 0.103566091867803 0.491406915742642
C4_0 C -0.697642279384844 -0.080867300192820 0.877044812762080
N2_0 N -0.708778770817070 0.126613932857956 0.974965350189612
H2_0 H -0.680959185415043 -0.152692549886852 0.526056185838605
C3_0 C -0.690536628707333 -0.151590373925910 0.755130487476398
S1_0 S -0.646862708120203 0.064362989292095 0.349254514448638
H4_0 H -0.702258637328951 -0.122223462248228 0.981444258703376
H5_0 H -0.703338181635229 0.220997507733164 0.963117850744799
H6_0 H -0.699813625264427 0.095856924984394 1.071950746208801
H3_0 H -0.688582212553691 -0.252246372350070 0.763856435403641
O1_0 O -0.647030078024261 -0.066972605972927 0.310931898445353
O2_0 O -0.666132816455940 0.148825387901590 0.240192473736496
C6_0 C -0.574685114684037 0.107224114893039 0.370040019346426
C7_0 C -0.530288037038796 0.035056243923410 0.306731264214060
C11_0 C -0.563732005824212 0.213970439043223 0.446632928557556
H7_0 H -0.539906428619854 -0.049474430561015 0.251015064439257
C8_0 C -0.474056762617785 0.071987300883843 0.318516997226292
C10_0 C -0.507368465285663 0.249377306027546 0.458199095255962
H11_0 H -0.598745819970652 0.267435885431974 0.498572897572327
H8_0 H -0.439055853302933 0.016055669387478 0.270314258480361
C9_0 C -0.462615801451280 0.179050682995250 0.393541097211914
H10_0 H -0.498442308897916 0.331112810942717 0.519824362058176
H9_0 H -0.418674075950803 0.206633492366353 0.403185676318046
H3_1 H -0.820938176910267 0.250077947498266 0.894783234194274
C3_1 C -0.820621921739426 0.350723971540853 0.904173901696088
C2_1 C -0.831975341556449 0.403756044456892 1.037035994172373
C4_1 C -0.809013910298970 0.421910873305997 0.783684660697358
C1_1 C -0.831734101820137 0.533313659462763 1.050347622132245
H2_1 H -0.839849203517655 0.347670248233060 1.131009880774455
C5_1 C -0.809971604106520 0.551364648721838 0.796632386319525
H4_1 H -0.798979943403229 0.380894423626854 0.680298902976066
N1_1 N -0.821329394939507 0.600930247380146 0.927954264857049
N3_1 N -0.839507570946066 0.606049964420561 1.166722905906791
N2_1 N -0.799931754903087 0.630433732252662 0.687623688422489
H1_1 H -0.825638863044481 0.696275656945464 0.934994816851013
S1_1 S -0.863509096233295 0.558845794832438 1.318415339583266
H5_1 H -0.810826500239447 0.722652395803029 0.698485199943117
H6_1 H -0.805742012113461 0.597795880283910 0.589376441227047
O1_1 O -0.840036560790914 0.643956068787095 1.420166765880144
O2_1 O -0.855444072753903 0.427103615359574 1.347191034423627
C6_1 C -0.938331297973424 0.588074245068143 1.329813511425907
C7_1 C -0.971480773500998 0.527853886722250 1.235585067932309
C11_1 C -0.962963737089675 0.667357626152983 1.433843462360106
H7_1 H -0.951805546526491 0.464469234344994 1.156613340746820
C8_1 C -1.030112820008946 0.548641548170569 1.245603355669454
C10_1 C -1.021846995377533 0.686305733278745 1.443714324588802
H11_1 H -0.936405621830837 0.711772733276489 1.507203761331456
H8_1 H -1.056457585632861 0.501917208957123 1.173264356808068
C9_1 C -1.055230612942056 0.627579918795167 1.349641402838174
H10_1 H -1.041754460019842 0.745489878109998 1.526621466809859
H9_1 H -1.101134841662365 0.641648874580601 1.358490347339764
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            237                                                 #
# Energy:          -17756.0895055 kJ/mol                               #
# Relative energy: 15.8726550 kJ/mol                                   #
# Density:         1.409107564 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_237
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.254294090209690
_cell_length_b 9.674645282525736
_cell_length_c 10.652226962333327
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.281595765693169
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.955041056274691 0.524387777506427 -0.847659440455749
H1_0 H -0.982338244321140 0.510297866021317 -0.783700531342026
C1_0 C -0.932918719697801 0.408995326494948 -0.897876286824060
C5_0 C -0.943967830088964 0.657723067868413 -0.878673065952732
C2_0 C -0.897042698531231 0.430698414753896 -0.986906644663053
N3_0 N -0.950127942541238 0.288329744513823 -0.852088977308671
C4_0 C -0.908540604377992 0.679451810727508 -0.970259281490142
N2_0 N -0.966579385958127 0.759362702673603 -0.819727618155834
H2_0 H -0.880233260432925 0.342416042585209 -1.030584269704059
C3_0 C -0.886175974040680 0.565529170375965 -1.022894685719606
S1_0 S -0.921327743133657 0.144179848898122 -0.875356631494134
H4_0 H -0.901792577183796 0.784715813975004 -0.999922953560742
H5_0 H -0.996055837348061 0.745083431895538 -0.760421453341572
H6_0 H -0.959555045169470 0.860033962271898 -0.841850043454418
H3_0 H -0.859933018426900 0.580349223485516 -1.096085442584801
O1_0 O -0.952369233641516 0.043330064737932 -0.808409451342692
O2_0 O -0.918864536517395 0.107426809739457 -1.007443203944628
C6_0 C -0.846937385693384 0.149454688714426 -0.789769521088867
C7_0 C -0.808008191151722 0.049752924067564 -0.818747653191960
C11_0 C -0.828972511747882 0.247425916037152 -0.693859578008343
H7_0 H -0.822676710710150 -0.023910889446425 -0.895492127556864
C8_0 C -0.750648669029518 0.047030692668725 -0.749238897009132
C10_0 C -0.771263740914946 0.244525376900554 -0.625682207864701
H11_0 H -0.859831482785205 0.323654815005392 -0.671245294885003
H8_0 H -0.720125941796754 -0.030872815414944 -0.770520843809538
C9_0 C -0.732285445986291 0.144434194745536 -0.652849689728575
H10_0 H -0.756952602246491 0.320789204067068 -0.550885225086293
H9_0 H -0.687315816688546 0.142654022126167 -0.599660463222298
H9_1 H -0.834102651434935 0.652488849478269 -0.690376968935837
C9_1 C -0.786588045983090 0.641545707817582 -0.667278077247671
C8_1 C -0.757068364502881 0.584122634516417 -0.757143575726694
C10_1 C -0.755251659461960 0.683142367007156 -0.547964066919003
C7_1 C -0.696251715338747 0.571034423309090 -0.728922256926447
H8_1 H -0.781685918978118 0.547943685997717 -0.848796952430510
C11_1 C -0.694393426384670 0.668143697760229 -0.517785410718751
H10_1 H -0.777984603908194 0.727464966653070 -0.477276255329215
C6_1 C -0.665097056688862 0.613393519906264 -0.609239576047098
H7_1 H -0.673060994372442 0.526548483127851 -0.798537829117809
H11_1 H -0.669947835162170 0.697757794970279 -0.423932594021239
S1_1 S -0.586768254247837 0.605149369214606 -0.577552563191014
N3_1 N -0.565524275463953 0.739772729472958 -0.643128206647339
O1_1 O -0.570233940662154 0.487433457506654 -0.648982116359145
O2_1 O -0.567556307488455 0.599924232887992 -0.437817528591688
C1_1 C -0.570688840265195 0.868702683325703 -0.596382702159544
N1_1 N -0.558066927109948 0.972534263145010 -0.676283747058331
C2_1 C -0.586097539631118 0.910086434954827 -0.481165997048086
H1_1 H -0.552271400805988 0.943115057341545 -0.765941005553159
C5_1 C -0.557246789556940 1.110227494627612 -0.647740596163964
H2_1 H -0.592759499112614 0.832923442688961 -0.411767513792525
C3_1 C -0.588583687810627 1.050412893853731 -0.453701384520516
C4_1 C -0.574662119009335 1.151642197275222 -0.534764504545539
N2_1 N -0.540980234411460 1.201306120449832 -0.730246642971500
H3_1 H -0.599699312998458 1.080939915568760 -0.363079872841927
H4_1 H -0.574406921787111 1.260951659385700 -0.511597328272842
H5_1 H -0.510713456848167 1.175318763183577 -0.784241788758636
H6_1 H -0.538167706364134 1.300893116709668 -0.698483560457178
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            238                                                 #
# Energy:          -17756.0025319 kJ/mol                               #
# Relative energy: 15.9596287 kJ/mol                                   #
# Density:         1.380538894 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_238
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 10.616475408638635
_cell_length_b 11.807624870773816
_cell_length_c 9.568138521187445
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.600181740993279 0.143761587610169 0.549960252704775
H1_0 H 0.695768023531301 0.160409291351340 0.555031807888144
C1_0 C 0.530752111033364 0.156685754055221 0.670825591474829
C5_0 C 0.550968289385945 0.117551838688730 0.422020501349099
C2_0 C 0.399933421760330 0.144274340884293 0.659916399769128
N3_0 N 0.603380690476589 0.175880885870933 0.785292814508740
C4_0 C 0.420260200077337 0.101807664835229 0.411983341422127
N2_0 N 0.631060394741161 0.107552190922907 0.314157127654183
H2_0 H 0.343068091443035 0.153588453928866 0.753086684887241
C3_0 C 0.347312673689794 0.116669082392981 0.530780316138582
S1_0 S 0.556533915147736 0.234999193720585 0.925179311479988
H4_0 H 0.379489589635763 0.078234779244577 0.312062463463589
H5_0 H 0.595573106063331 0.110616489758472 0.215535245984797
H6_0 H 0.723916448881903 0.132660655136507 0.320274398533320
H3_0 H 0.245485239657624 0.107617893017681 0.522613752840323
O1_0 O 0.421853603958734 0.226112891526102 0.955808846725821
O2_0 O 0.640839534564772 0.193868664109316 1.036891456595519
C6_0 C 0.592728564597321 0.381108522136611 0.901064823847866
C7_0 C 0.688165987513685 0.432124792410798 0.979399103490816
C11_0 C 0.525761250206297 0.441906115288965 0.799778821865252
H7_0 H 0.738550467704364 0.383597126424919 1.058286621297551
C8_0 C 0.717509253043975 0.545643391288555 0.954967909616028
C10_0 C 0.556242293997705 0.555019116712410 0.776201701670141
H11_0 H 0.450680030138352 0.401593171217011 0.740281698773722
H8_0 H 0.791908036376198 0.586701304438534 1.014517207803864
C9_0 C 0.652549139883510 0.606484427368760 0.852918120720924
H10_0 H 0.504742906878940 0.603095355878992 0.697716753947195
H9_0 H 0.676868964605098 0.694537941927299 0.833693082146441
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            239                                                 #
# Energy:          -17755.8712397 kJ/mol                               #
# Relative energy: 16.0909209 kJ/mol                                   #
# Density:         1.41723073 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'2_rank_239
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.905669544970104
_cell_length_b 21.579341467948527
_cell_length_c 9.745809069679837
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 111.052582824814749
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.616552831292638 0.950602381433055 -0.874781221760623
H1_0 H -0.689091303389789 0.979704505806056 -0.893606488905710
C1_0 C -0.560174221264663 0.927914624431281 -0.734108843282334
C5_0 C -0.585076616254792 0.936117901728536 -0.992878076497261
C2_0 C -0.461094044331052 0.888764573611754 -0.711023644040865
N3_0 N -0.611431529439465 0.947291995557763 -0.638123393858196
C4_0 C -0.486057211708651 0.896636170974799 -0.969723095148187
N2_0 N -0.651279600402335 0.959626213059803 -1.123972022845166
H2_0 H -0.413905851982546 0.871177827019340 -0.601050013988630
C3_0 C -0.425734785696481 0.874289890928043 -0.829264803565950
S1_0 S -0.584611919630756 0.915773848477918 -0.482444269821556
H4_0 H -0.458193609761224 0.885430970634004 -1.061385369046072
H5_0 H -0.629341052098737 0.950742993865753 -1.214387150136466
H6_0 H -0.717701953305992 0.992095353773235 -1.138869660564210
H3_0 H -0.347842724087423 0.844541074981195 -0.811234311513349
O1_0 O -0.458485310246101 0.904708276816130 -0.391636954752815
O2_0 O -0.652373824867343 0.953464653305501 -0.411550818122587
C6_0 C -0.654916451976324 0.840994576140641 -0.517651064603264
C7_0 C -0.749684949781822 0.828789008992228 -0.649415346290411
C11_0 C -0.612249685760211 0.795280619240852 -0.409755494871251
H7_0 H -0.783248646273238 0.864890207266362 -0.732163310715208
C8_0 C -0.800714895459717 0.769643351301533 -0.673629581222182
C10_0 C -0.664964892757697 0.736722589134684 -0.434366816886772
H11_0 H -0.537897400520862 0.805552096201848 -0.308143463412798
H8_0 H -0.872777109242076 0.759508988809557 -0.777482420671304
C9_0 C -0.758790331549462 0.723764023542768 -0.566440327342922
H10_0 H -0.631664085741714 0.701185000321908 -0.350359608414055
H9_0 H -0.798735604386611 0.677665252125263 -0.585766207477366
O2_1 O -0.818646503602629 1.033271360631182 -0.980873469962203
S1_1 S -0.888481361546053 1.073258538194443 -1.104956757634316
N3_1 N -0.843415355945157 1.055036144888859 -1.234988686066249
O1_1 O -1.018643958828927 1.073261542511186 -1.140835627945842
C6_1 C -0.838680497511020 1.150660676342560 -1.051821475933933
C1_1 C -0.904492189690260 1.067411520980701 -1.379118591198667
C7_1 C -0.755363093332804 1.163010990003163 -0.911525370463087
C11_1 C -0.888696753117369 1.198571441591828 -1.151967960000610
N1_1 N -0.842012219184896 1.050031954613367 -1.468113445256680
C2_1 C -1.018404725271211 1.093705821301853 -1.448831028146973
H7_1 H -0.716540571490041 1.125555940929952 -0.834195061601196
C8_1 C -0.723746463811378 1.224495152020848 -0.871017325979515
C10_1 C -0.856195997046515 1.259599110797812 -1.110192236725519
H11_1 H -0.952681586683341 1.188341961461657 -1.261418453029314
H1_1 H -0.762249358161387 1.026890988931435 -1.420224871371903
C5_1 C -0.883678377177553 1.055870494007086 -1.618027064416514
H2_1 H -1.072543036186884 1.105720512388403 -1.384161767494384
C3_1 C -1.062853411902200 1.100692868252225 -1.601417536418642
H8_1 H -0.660351411450969 1.234424316821983 -0.760900709608679
C9_1 C -0.774546398889821 1.272603120984817 -0.969360412586765
H10_1 H -0.895069875033830 1.297190450236147 -1.187073501672854
C4_1 C -0.997956807297227 1.082761202800804 -1.687582127972210
N2_1 N -0.813172838277953 1.036639167430058 -1.688944070982182
H3_1 H -1.152817619069410 1.119916997165631 -1.653902847758499
H9_1 H -0.751627180432453 1.320550323327490 -0.936985498920297
H4_1 H -1.033448545709452 1.086433209234143 -1.806776119873095
H5_1 H -0.735103609727805 1.012243968833517 -1.640066706051743
H6_1 H -0.845489122827981 1.035553914872116 -1.801065917999488
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            240                                                 #
# Energy:          -17755.8540417 kJ/mol                               #
# Relative energy: 16.1081188 kJ/mol                                   #
# Density:         1.416635566 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_240
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.350139418553864
_cell_length_b 8.506571460058394
_cell_length_c 32.965483668606723
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 86.708854382612287
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.465965477684759 0.450304241152494 -0.696215440642248
H1_0 H -0.526895010616123 0.441898044378868 -0.722801823974882
C1_0 C -0.379593646440788 0.321005491723449 -0.685425955254766
C5_0 C -0.476189760184301 0.587781872179210 -0.675258557666626
C2_0 C -0.299346762039373 0.331335601977223 -0.649303050960394
N3_0 N -0.385562856272544 0.202025625051725 -0.712789345183937
C4_0 C -0.397943567794837 0.598838072965802 -0.638928976576986
N2_0 N -0.565138464788676 0.704831489264178 -0.690697965741892
H2_0 H -0.229236077719514 0.232922320263852 -0.639381347792545
C3_0 C -0.310624471641992 0.469763303583981 -0.626770562723687
S1_0 S -0.306431131826990 0.035300686196334 -0.705140728766786
H4_0 H -0.402663901214479 0.708186644610670 -0.621986701137465
H5_0 H -0.539488777436363 0.813125769663483 -0.679720581745950
H6_0 H -0.581685495341929 0.704698503142157 -0.721292364112898
H3_0 H -0.246341534518290 0.477622307593259 -0.599009927606849
O1_0 O -0.342529649212216 -0.030067670732323 -0.664369009725534
O2_0 O -0.355401198816736 -0.065124460991032 -0.738559915709530
C6_0 C -0.096181872763018 0.056568774913962 -0.712707813373196
C7_0 C 0.004893906742699 0.021736441737766 -0.681775951224991
C11_0 C -0.036851462725980 0.110857067290583 -0.750739171099472
H7_0 H -0.044103448564663 -0.021632917119474 -0.652571325680556
C8_0 C 0.169676477634551 0.044555307406898 -0.689094959064277
C10_0 C 0.127207109222697 0.132142885667290 -0.757581395941432
H11_0 H -0.118598061389579 0.137050644402617 -0.774391306947463
H8_0 H 0.249084347534719 0.019808647548530 -0.664844597837328
C9_0 C 0.230096802778955 0.100468357626905 -0.726620447448818
H10_0 H 0.174836415442511 0.175834365009145 -0.786854801199867
H9_0 H 0.358009929656600 0.122868898707789 -0.731283155801301
H8_1 H -0.822072998974538 0.401361083862684 -0.662424552871623
C8_1 C -0.863729676736756 0.439686256639139 -0.632093421352494
C7_1 C -0.866788314569594 0.599768021778339 -0.622669673931039
C9_1 C -0.912114436436644 0.328535445200322 -0.602725771405237
C6_1 C -0.921255909450889 0.647213974966483 -0.583766709973592
H7_1 H -0.823542205930455 0.686435498852464 -0.644957267033950
C10_1 C -0.968133069994904 0.377270300120585 -0.563965837257587
H9_1 H -0.905602383759733 0.203607663027447 -0.609770697451187
S1_1 S -0.915849169321079 0.850508146928393 -0.569633251282326
C11_1 C -0.974209375534245 0.537116944214474 -0.554538269854866
H10_1 H -1.004932830300236 0.290416396417719 -0.540943075609795
N3_1 N -0.877718229970667 0.860126864899157 -0.523253604410344
O1_1 O -0.792960157983593 0.925123614615450 -0.597133704995851
O2_1 O -1.080089742915419 0.911319788654631 -0.572877289265463
H11_1 H -1.016829664658376 0.577678227958577 -0.524542014252155
C1_1 C -0.730642813595678 0.825229785113712 -0.510449877311343
N1_1 N -0.703865230633292 0.889258455947894 -0.472899820058877
C2_1 C -0.606784522998283 0.734549898605949 -0.529096108129355
H1_1 H -0.794125647722605 0.960558315287458 -0.460117942651379
C5_1 C -0.563247477650252 0.876793932381169 -0.453982165227307
H2_1 H -0.623199703462177 0.680212410361280 -0.558329249740752
C3_1 C -0.463071238711480 0.717955908008869 -0.509966554396763
C4_1 C -0.438181413115501 0.788133528159416 -0.472879215884684
N2_1 N -0.551043782762745 0.949782543182782 -0.418163312416887
H3_1 H -0.366929704204200 0.648127444937299 -0.524671135098028
H4_1 H -0.326051963002461 0.776204786637905 -0.458038110301500
H5_1 H -0.440907544210421 0.964361464841034 -0.407114305503050
H6_1 H -0.644816923542626 1.005533312511217 -0.403549826301318
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            241                                                 #
# Energy:          -17755.8106135 kJ/mol                               #
# Relative energy: 16.1515471 kJ/mol                                   #
# Density:         1.461250456 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_241
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.183940758833518
_cell_length_b 9.369422125181719
_cell_length_c 12.413345292453656
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 73.078089765913333
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.092842777071577 0.887648932188906 0.658236151697135
H1_0 H -0.010147067332239 0.873884023166489 0.689400443584115
C1_0 C -0.174145711360243 0.770760637485000 0.655017077843137
C5_0 C -0.116737366942411 1.022200049454831 0.625958641158121
C2_0 C -0.288586192400999 0.793636230743705 0.616176759061710
N3_0 N -0.128007101826429 0.647035149038148 0.687990499753175
C4_0 C -0.229695248940317 1.044339968411165 0.585450697640818
N2_0 N -0.028499317497325 1.127107889675740 0.633363487514664
H2_0 H -0.355205095862482 0.704600688375058 0.612694534009457
C3_0 C -0.313911136439909 0.929581014756207 0.581268412858708
S1_0 S -0.223407174061801 0.509905838121657 0.725090417279183
H4_0 H -0.248993820897880 1.150104700117036 0.558020648382398
H5_0 H -0.064446081362807 1.228926352516178 0.635581750224133
H6_0 H 0.033995887247788 1.113703791889132 0.684040390856026
H3_0 H -0.402081107727253 0.946951392983425 0.550173823960829
O1_0 O -0.128128594882673 0.397631001529341 0.740715425256295
O2_0 O -0.344093116010806 0.535364715529119 0.820991475799608
C6_0 C -0.284517110529062 0.445611280383496 0.612840444231384
C7_0 C -0.196372652807407 0.438153026803473 0.503146849404653
C11_0 C -0.418715253772988 0.393892862136133 0.638854110958313
H7_0 H -0.091931630469295 0.478764981310026 0.482507263327455
C8_0 C -0.243475422330789 0.375797898810912 0.419545898547698
C10_0 C -0.464495745813990 0.330835586300014 0.554495718089322
H11_0 H -0.486003430284020 0.402339471453985 0.724445224454760
H8_0 H -0.174555339731963 0.366188120857561 0.334806709490419
C9_0 C -0.376721421736704 0.321436122143890 0.445060292630875
H10_0 H -0.567977743370989 0.287321796328868 0.575728678144311
H9_0 H -0.410264072344395 0.269945138991183 0.379037580647515
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            242                                                 #
# Energy:          -17755.8085399 kJ/mol                               #
# Relative energy: 16.1536207 kJ/mol                                   #
# Density:         1.434136625 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_242
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.223850853243711
_cell_length_b 14.665157401326349
_cell_length_c 9.745054701600123
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.769708826033025
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.134844347743695 0.140904739905954 0.452584363095750
H1_0 H -0.100706163172663 0.208638081611152 0.465285979854264
C1_0 C -0.181919008522110 0.097279311005580 0.564236824167924
C5_0 C -0.130034360927483 0.101424162699482 0.326392385783651
C2_0 C -0.243321543805487 0.008313306147866 0.541598143561169
N3_0 N -0.154970088806793 0.148826688640232 0.682245466336715
C4_0 C -0.184069778628391 0.011068098401312 0.305587671632313
N2_0 N -0.070033898371770 0.151503763088745 0.231100532807258
H2_0 H -0.283435604856266 -0.028126497141569 0.626018584213080
C3_0 C -0.242656500079630 -0.032941189463608 0.412759685820868
S1_0 S -0.187383441638866 0.115441559470330 0.829608173717424
H4_0 H -0.179226201971968 -0.022248150456747 0.207032591415634
H5_0 H -0.069029526541842 0.124278170300785 0.135251658384037
H6_0 H -0.075212929343205 0.221413473634141 0.231618696560320
H3_0 H -0.288078091515725 -0.102617825717826 0.395994407520354
O1_0 O -0.181782695536257 0.017176542595645 0.855360774339216
O2_0 O -0.072687808805999 0.169554455045896 0.934359595459349
C6_0 C -0.388816725246097 0.154763333879724 0.845091336273513
C7_0 C -0.467682541491863 0.111010723854593 0.941840810318182
C11_0 C -0.460864886613883 0.229906363708290 0.769154888972798
H7_0 H -0.408315553089845 0.053003353522373 1.000176125726853
C8_0 C -0.622183641422357 0.141690180638180 0.961050433944026
C10_0 C -0.613653658502162 0.261640973765181 0.792007266119966
H11_0 H -0.399310681619225 0.262444395098575 0.692448708804977
H8_0 H -0.687510183560618 0.105597816154669 1.032131385507852
C9_0 C -0.694412452737276 0.217498664691278 0.886935574035532
H10_0 H -0.671352450406769 0.320297263654415 0.734025161350943
H9_0 H -0.815422507674241 0.240674500785572 0.901703121448745
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            243                                                 #
# Energy:          -17755.8085399 kJ/mol                               #
# Relative energy: 16.1536207 kJ/mol                                   #
# Density:         1.394324097 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_243
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.785545899392208
_cell_length_b 9.609064157568955
_cell_length_c 22.917225809200794
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.102253784635757 0.457370299580182 0.677732519182895
H1_0 H -0.197314625286000 0.464110168612214 0.672519548628319
C1_0 C -0.033035144916522 0.576341276257732 0.668910403054710
C5_0 C -0.054498321812883 0.329390071357897 0.690923894230107
C2_0 C 0.096229354527526 0.562554248812599 0.671855618807150
N3_0 N -0.104387480837774 0.690669568829763 0.659893925316333
C4_0 C 0.074627093321100 0.316805800268612 0.695794703134409
N2_0 N -0.134488636129726 0.223983272826225 0.698728525674021
H2_0 H 0.153266838352341 0.653904530950106 0.665296160964926
C3_0 C 0.147349271261421 0.433274487155243 0.685507858746837
S1_0 S -0.055701262450798 0.837961331674610 0.638029711578550
H4_0 H 0.114453616439918 0.217110104638954 0.707898610083939
H5_0 H -0.101092435397233 0.124922242545667 0.697712454684963
H6_0 H -0.226024521083876 0.231072128844292 0.686439007505238
H3_0 H 0.247783331547141 0.423196414888400 0.687941411717090
O1_0 O -0.140068696168071 0.942296638503036 0.663755927665666
O2_0 O 0.076228087946710 0.865924697445653 0.646675082070719
C6_0 C -0.085641448504732 0.839654619151569 0.561544272810996
C7_0 C -0.162558894926101 0.941685213649674 0.537698909926179
C11_0 C -0.028679029679293 0.739332401979693 0.526370962183639
H7_0 H -0.204438798618635 1.019894695188296 0.565817448822636
C8_0 C -0.182670349056239 0.943119977085474 0.477543266948371
C10_0 C -0.050502199093636 0.741073828902705 0.466485062046771
H11_0 H 0.032767664677661 0.661781058988387 0.545500688059132
H8_0 H -0.240183856794192 1.024050672720794 0.458219776436068
C9_0 C -0.127290545884366 0.842852595458632 0.442144168763265
H10_0 H -0.006571001307251 0.663703885649066 0.438564638762120
H9_0 H -0.142503065280673 0.844834945804769 0.395275609527574
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            244                                                 #
# Energy:          -17755.7303761 kJ/mol                               #
# Relative energy: 16.2317845 kJ/mol                                   #
# Density:         1.435631627 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_244
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 16.157650883957842
_cell_length_b 9.275911271375106
_cell_length_c 17.650179918306094
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 60.693196671969460
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.529296329227928 0.984075002675226 0.172417412386209
H1_0 H -0.493684567214781 0.969796427108818 0.207025963499091
C1_0 C -0.578898133729534 0.868416775354550 0.165074109268987
C5_0 C -0.525944950498078 1.118427808093729 0.139048148086540
C2_0 C -0.626044633781022 0.890409053796504 0.117346800508148
N3_0 N -0.575565592557943 0.748644735302070 0.207969755590878
C4_0 C -0.575254931287159 1.141412153055745 0.093181282464503
N2_0 N -0.473525538683871 1.221006910687104 0.149842274338444
H2_0 H -0.663536350354134 0.801730584545106 0.107588302666858
C3_0 C -0.623314113879078 1.026381226409741 0.082506170690757
S1_0 S -0.614247451985352 0.594971679979655 0.198417270647943
H4_0 H -0.573170636964609 1.247506181263350 0.066194218141160
H5_0 H -0.486019691484037 1.323941125194599 0.138549245078431
H6_0 H -0.453561972756195 1.213024773652805 0.196803034960826
H3_0 H -0.660627178124503 1.042748072607114 0.045963091407280
O1_0 O -0.591924017182445 0.557000751304884 0.109842867503820
O2_0 O -0.578507661255463 0.491312876577891 0.239305644121398
C6_0 C -0.740129923847911 0.591716077935567 0.265800058145668
C7_0 C -0.791008367975610 0.715150623150795 0.308290374403589
C11_0 C -0.785200466081405 0.457873098667449 0.278831899701869
H7_0 H -0.755000252366777 0.818231936470916 0.298070452050127
C8_0 C -0.888140268017356 0.703874562572774 0.366189059917611
C10_0 C -0.881607119164012 0.447084983765277 0.338478949820798
H11_0 H -0.744656502151443 0.363018340681872 0.244127452312870
H8_0 H -0.928434709100551 0.798832171219163 0.400629045383182
C9_0 C -0.932571873295046 0.569824337877411 0.382562384087855
H10_0 H -0.916511111142177 0.342423341480901 0.352006794730824
H9_0 H -1.007294702258017 0.560807384229109 0.430938804099374
H9_1 H -0.586677374974538 1.161408138287048 0.338868343212801
C9_1 C -0.651905800965243 1.110947243948666 0.387693752482382
C8_1 C -0.731280677607168 1.104561119800851 0.376027744044383
C10_1 C -0.655689295582285 1.054461832374679 0.462780892066984
C7_1 C -0.815608379857210 1.042889232775716 0.439644777201975
H8_1 H -0.727999144248226 1.149077861585509 0.317515942055653
C11_1 C -0.739481544716250 0.992692332152912 0.527033792515520
H10_1 H -0.593471540951295 1.057890995221546 0.471494949609050
C6_1 C -0.818554027783258 0.988022282128798 0.514669715057377
H7_1 H -0.878900803795938 1.040014139504571 0.432637327261934
H11_1 H -0.743015397445226 0.948885056144606 0.585772988313412
S1_1 S -0.927766576820250 0.916071614774919 0.597885581908046
N3_1 N -0.908455804637365 0.785955823586817 0.646102126795243
O1_1 O -0.984310266020149 0.874232996930887 0.557427815452487
O2_1 O -0.969025050865981 1.031552440336791 0.663866507180622
C1_1 C -0.869483667318958 0.660712970801514 0.603627262486936
N1_1 N -0.893151870015494 0.541930596886964 0.657198151243243
C2_1 C -0.808815225466958 0.638012029073173 0.514631627809914
H1_1 H -0.939825870382094 0.555884803540753 0.722652393953451
C5_1 C -0.866380042939636 0.404004121572857 0.628819683585726
H2_1 H -0.787100395412782 0.728198457920559 0.470062011242988
C3_1 C -0.778502068402904 0.498788693252123 0.484172311934544
C4_1 C -0.806662421792836 0.381118156824335 0.539741516711485
N2_1 N -0.898347948619140 0.297402044808398 0.688471233158052
H3_1 H -0.732220687620665 0.481826937131658 0.414805041797203
H4_1 H -0.784760279522707 0.272262813975348 0.516196707766853
H5_1 H -0.895220778936397 0.195669883410261 0.665114143422677
H6_1 H -0.960624873836812 0.313158064500132 0.745426144002583
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            245                                                 #
# Energy:          -17755.6902632 kJ/mol                               #
# Relative energy: 16.2718973 kJ/mol                                   #
# Density:         1.364769224 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_245
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 23.663198188344687
_cell_length_b 10.939096127862097
_cell_length_c 9.374214812559499
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.318417044923286 0.162073503636438 0.675933740364635
H1_0 H -0.326474826987530 0.068832110915016 0.673075882372285
C1_0 C -0.323688017559214 0.218363529012004 0.806495505905299
C5_0 C -0.311316938132817 0.220938095499645 0.549149295573864
C2_0 C -0.321729757197030 0.346318516080109 0.808646833951901
N3_0 N -0.330284946320817 0.137221444664684 0.915489241404436
C4_0 C -0.307578132453299 0.349324741928839 0.551211931857324
N2_0 N -0.309418463728600 0.153102075761675 0.430110554267257
H2_0 H -0.324846674035408 0.393510206100945 0.909976343498434
C3_0 C -0.313360002273978 0.409395582154120 0.680697620834570
S1_0 S -0.355964546768995 0.178296752760720 1.064487279377837
H4_0 H -0.300286542458015 0.397792444621591 0.451883826492562
H5_0 H -0.310519818867187 0.195897701238617 0.333703054535036
H6_0 H -0.317343868833843 0.061093414119833 0.430455748833256
H3_0 H -0.311283501604060 0.509025893842007 0.682089348539117
O1_0 O -0.359913578665825 0.066445552890439 1.151404451763701
O2_0 O -0.327174102681797 0.280293804731802 1.136997463118766
C6_0 C -0.427161112232891 0.223303764654376 1.031732533709067
C7_0 C -0.447766696693923 0.332885817714488 1.086534813980239
C11_0 C -0.462080996651793 0.142983229978338 0.956029212266365
H7_0 H -0.419651934670290 0.393464773250106 1.145135260533180
C8_0 C -0.504629880819340 0.361792909216289 1.066070777477387
C10_0 C -0.518697806705543 0.173083468200041 0.936149528308973
H11_0 H -0.444922035972545 0.057991773413767 0.913870782766345
H8_0 H -0.521375500770770 0.446887216107649 1.108755546397262
C9_0 C -0.539921943973548 0.282608186321747 0.991140979269590
H10_0 H -0.546370607397994 0.110914850516858 0.878227592589125
H9_0 H -0.584132828196715 0.306588378753883 0.975592434869377
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            246                                                 #
# Energy:          -17755.6271300 kJ/mol                               #
# Relative energy: 16.3350305 kJ/mol                                   #
# Density:         1.395089893 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_246
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 24.061921242953087
_cell_length_b 10.751423074163588
_cell_length_c 9.503230089174254
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 105.080749597066799
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.430240694390039 0.853449522677590 -0.904980097423529
H1_0 H 0.423982830193708 0.948460844301390 -0.902027807192498
C1_0 C 0.420714215026124 0.783243855165197 -0.791887745357206
C5_0 C 0.443409717851718 0.806302491917902 -1.025849624106731
C2_0 C 0.422740049523801 0.653614176839272 -0.805840080385375
N3_0 N 0.411814765872943 0.853829677627297 -0.681389052220048
C4_0 C 0.448023559281581 0.676710449600689 -1.036456446516261
N2_0 N 0.451231417096553 0.886932324447496 -1.126964032342496
H2_0 H 0.415243876902301 0.595815080287806 -0.719295946668473
C3_0 C 0.436600097265788 0.602993678215309 -0.927452402254735
S1_0 S 0.385345485784443 0.804465549222554 -0.554787970005918
H4_0 H 0.459852668737843 0.637432375299643 -1.129939455558903
H5_0 H 0.446877749983028 0.853999169348100 -1.229839113608640
H6_0 H 0.439078224784411 0.978827286855286 -1.126046132949989
H3_0 H 0.438064854771116 0.502218081633303 -0.937664977810739
O1_0 O 0.393969099232460 0.672346599008198 -0.519401717514945
O2_0 O 0.406305281949358 0.890095740275857 -0.431088157456096
C6_0 C 0.309845141320535 0.831659900992487 -0.617813770219760
C7_0 C 0.278435875179003 0.769028276313248 -0.742188392056385
C11_0 C 0.283064397807231 0.913195179469714 -0.541753932604224
H7_0 H 0.299690961845889 0.703682020325909 -0.798654353657515
C8_0 C 0.219426047958357 0.790016745603301 -0.791520235565317
C10_0 C 0.223818278375276 0.932219701363518 -0.591315562864871
H11_0 H 0.308276185689378 0.959219064246927 -0.443929954705406
H8_0 H 0.194473965183433 0.741373452782880 -0.887931273845689
C9_0 C 0.192188453941161 0.871470027375979 -0.716174144967663
H10_0 H 0.202170074862555 0.992918824209934 -0.530674956939553
H9_0 H 0.145987174337590 0.885963214195724 -0.754025313678047
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            247                                                 #
# Energy:          -17755.5657775 kJ/mol                               #
# Relative energy: 16.3963830 kJ/mol                                   #
# Density:         1.457813227 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_247
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.696756535720976
_cell_length_b 9.491369513719158
_cell_length_c 22.788595690593187
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 79.069441707147192
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.132492918329712 0.526002384466445 0.446134437960696
H1_0 H -0.225072199415288 0.557282614276858 0.459689116481642
C1_0 C -0.042672240534950 0.629711194938800 0.428160930822855
C5_0 C -0.107106402713990 0.384826980474191 0.443524627587349
C2_0 C 0.082229158200649 0.585383226811705 0.406307786911144
N3_0 N -0.091169175479827 0.762232190982302 0.433302770236137
C4_0 C 0.017360411778672 0.340796117741934 0.419821495232288
N2_0 N -0.203099591230278 0.293971710526879 0.461909104389457
H2_0 H 0.156568310743854 0.662933846706300 0.393539995918353
C3_0 C 0.109577231948537 0.441963335802998 0.401670783553815
S1_0 S -0.003671225046232 0.895095926652259 0.412937082602846
H4_0 H 0.036935662843028 0.228622193643563 0.417245530926049
H5_0 H -0.279963979173373 0.323497247908957 0.494086828362176
H6_0 H -0.174701929187888 0.191719864051743 0.463082919502530
H3_0 H 0.206595113938604 0.408633808079593 0.383804507782682
O1_0 O -0.086407256596736 1.019186562263035 0.422204534774077
O2_0 O 0.109714593268628 0.905270876202621 0.440952083371350
C6_0 C 0.055716515709567 0.884871746927517 0.333974587366609
C7_0 C 0.164554254090159 0.962543609314370 0.309876558986785
C11_0 C -0.008350363859494 0.805733158383973 0.297285682366712
H7_0 H 0.213455212310680 1.023913712343484 0.339054878691423
C8_0 C 0.209140319946172 0.960444243077301 0.248250640199984
C10_0 C 0.037498990442380 0.803941770648625 0.235720511049406
H11_0 H -0.092338475128985 0.745061091773507 0.316788080017207
H8_0 H 0.294024616880424 1.019605009223316 0.228683759815911
C9_0 C 0.146029780796139 0.881095132163735 0.211196280441127
H10_0 H -0.011245767716178 0.741397550633943 0.206907379416538
H9_0 H 0.183061836842786 0.879040239035818 0.163311606654820
O1_1 O -0.387030888557503 0.533368929637583 0.402509065597310
S1_1 S -0.526578155419177 0.537101150860161 0.412810129393598
N3_1 N -0.593021574321736 0.682702633421947 0.433888433389903
O2_1 O -0.592715346883016 0.429418909682856 0.453860468344186
C6_1 C -0.571121630312465 0.501694229971742 0.342240967411300
C1_1 C -0.537763780778964 0.811721897278168 0.426559408522458
C7_1 C -0.629009979337194 0.604418134278376 0.312664854666240
C11_1 C -0.553162075571287 0.364893641898854 0.319253047039628
N1_1 N -0.626414670048219 0.919307027034350 0.433117844568397
C2_1 C -0.409404074943431 0.850429606591872 0.416630979934404
H7_1 H -0.642181761203119 0.710573149445422 0.330686628430457
C8_1 C -0.673513851410349 0.568910393165820 0.260835125314311
C10_1 C -0.598778089727168 0.330271432719473 0.267788704792880
H11_1 H -0.505955829534993 0.285559757298241 0.341806956446496
H1_1 H -0.720998021948208 0.891777644144990 0.436847520413715
C5_1 C -0.598129418090946 1.059369587224663 0.434278142194731
H2_1 H -0.336566743143254 0.769877236367065 0.412254515538407
C3_1 C -0.378064931854419 0.993103106125369 0.415521570974948
H8_1 H -0.720674233675791 0.648510331872629 0.238401190160170
C9_1 C -0.660330464193562 0.431485563895469 0.239009739739860
H10_1 H -0.586270050372301 0.223559774181245 0.250212019872658
C4_1 C -0.469494520382978 1.098563931801013 0.424660113293894
N2_1 N -0.695619599408831 1.151972871754766 0.443058643380396
H3_1 H -0.277717694120076 1.021338744223121 0.408995433238354
H9_1 H -0.697108998445358 0.403119095166069 0.199307280179105
H4_1 H -0.444563193618072 1.209060760927528 0.427077860610066
H5_1 H -0.672385887839896 1.254608709227628 0.449551591899775
H6_1 H -0.783593340902778 1.118942127757538 0.463381075562426
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            248                                                 #
# Energy:          -17755.3556771 kJ/mol                               #
# Relative energy: 16.6064834 kJ/mol                                   #
# Density:         1.38374492 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'1_rank_248
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 10.760200226566763
_cell_length_b 11.818452862669645
_cell_length_c 9.409834518276416
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.901302408250239 0.630081044200490 0.625578065232436
H1_0 H 0.806144324086447 0.641390333317055 0.631715323704947
C1_0 C 0.969340626309183 0.648979742498268 0.747268598150394
C5_0 C 0.950601780147134 0.613412555077904 0.493604807946596
C2_0 C 1.098538944998332 0.654794388339257 0.733069931864122
N3_0 N 0.897455693540926 0.655928151824139 0.866045726679816
C4_0 C 1.080498364445769 0.615236031282845 0.479970756415145
N2_0 N 0.871068028718791 0.596307615624607 0.385648625549957
H2_0 H 1.154292567329234 0.669783990304465 0.827027709228200
C3_0 C 1.151843471448675 0.637604755866388 0.599486538735645
S1_0 S 0.936505905323019 0.727471097517456 1.001453755046508
H4_0 H 1.121695722404674 0.599634068554897 0.376472276845045
H5_0 H 0.777207839097280 0.611269372538549 0.396640309520180
H6_0 H 0.902211782812834 0.609012875739267 0.284764414794815
H3_0 H 1.252549842604401 0.642352306335470 0.588742062500362
O1_0 O 0.846098747380787 0.696250332335977 1.113343478852631
O2_0 O 1.066340800875265 0.720395329108225 1.046722318010231
C6_0 C 0.906017509564446 0.871420960343676 0.954901436759362
C7_0 C 0.981128363322810 0.956751435970767 1.011032739081043
C11_0 C 0.807385297391504 0.896491389083738 0.863204111365593
H7_0 H 1.058223635127234 0.935137567184438 1.080687517571734
C8_0 C 0.956589450901736 1.069007925678669 0.974691582063627
C10_0 C 0.784261498727383 1.008986661555133 0.827341873697542
H11_0 H 0.750406617465431 0.829041945264287 0.818899968224022
H8_0 H 1.014943203122149 1.136060016251107 1.017595190907112
C9_0 C 0.858762005994890 1.095080310178677 0.882880310708391
H10_0 H 0.708096847998329 1.029279749625687 0.755475985717400
H9_0 H 0.841187960717161 1.182661640252163 0.853665721427142
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            249                                                 #
# Energy:          -17755.3410683 kJ/mol                               #
# Relative energy: 16.6210923 kJ/mol                                   #
# Density:         1.392332781 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_249
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'I b a 2'
_symmetry_Int_Tables_number 45
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,-y+1/2,z+1/2
7 x,-y,z+1/2
8 -x,y,z+1/2
_cell_length_a 23.882416412042186
_cell_length_b 10.612884020319404
_cell_length_c 9.384135470769715
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.068307245779418 -0.849006832473569 0.557282070091846
H1_0 H 0.077241076901073 -0.944485933966216 0.561222253109544
C1_0 C 0.075870226086573 -0.780723807735143 0.680744729625041
C5_0 C 0.057506679257739 -0.798199039188066 0.426362800027939
C2_0 C 0.072617594004205 -0.649336350513414 0.670245036044276
N3_0 N 0.084296183594409 -0.854312076376609 0.797136318967919
C4_0 C 0.052665720738404 -0.666559255681102 0.416424044862406
N2_0 N 0.052723831131029 -0.877447150102226 0.315792105596718
H2_0 H 0.079246299055291 -0.593393727102536 0.765322323062636
C3_0 C 0.061302747695355 -0.594710166996946 0.537981809646790
S1_0 S 0.119054555275840 -0.811466020680219 0.932540323586298
H4_0 H 0.043022983523181 -0.624609124323051 0.313721310740797
H5_0 H 0.058110689879619 -0.843031254545827 0.215581102757325
H6_0 H 0.061809847273208 -0.972198571621989 0.324630750598820
H3_0 H 0.059927617014039 -0.492381850417904 0.529692626748750
O1_0 O 0.115319024952085 -0.678956554822048 0.974076878848448
O2_0 O 0.103345936089107 -0.901185860317869 1.046701723097157
C6_0 C 0.190477028796079 -0.843627276590537 0.889165127568845
C7_0 C 0.232433007587014 -0.770364380620186 0.951444817633176
C11_0 C 0.203423757253813 -0.942149208883449 0.795713348291984
H7_0 H 0.221352359185853 -0.693282840175530 1.022456273086818
C8_0 C 0.288262633378112 -0.796769603855340 0.919504482085892
C10_0 C 0.259410795128358 -0.967123705570659 0.764448034951122
H11_0 H 0.170267174725098 -0.997836837432122 0.747017715137120
H8_0 H 0.321214666560088 -0.739789369747839 0.967192364447708
C9_0 C 0.301753868725148 -0.894635473316125 0.826177280323042
H10_0 H 0.269909215836325 -1.043292456617968 0.691412854737197
H9_0 H 0.345343660679514 -0.914090087632837 0.800964764324387
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            250                                                 #
# Energy:          -17755.3386432 kJ/mol                               #
# Relative energy: 16.6235173 kJ/mol                                   #
# Density:         1.427057947 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_250
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 12.313792278429963
_cell_length_b 9.519644701621610
_cell_length_c 10.826673234725554
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 66.100880473162221
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.364947744562938 0.435013774051560 -0.770553997711801
H1_0 H -0.373369042062627 0.406971195332004 -0.675357986789091
C1_0 C -0.354321737487302 0.328962651901011 -0.861816564686638
C5_0 C -0.361438223686202 0.575052266854102 -0.798876680852324
C2_0 C -0.345031864203932 0.370353958296946 -0.989903477901260
N3_0 N -0.353125208963824 0.198439071145513 -0.812158466882326
C4_0 C -0.348769178660466 0.616303765209281 -0.928111944505038
N2_0 N -0.366760532882524 0.666316010299307 -0.700961200844437
H2_0 H -0.340358022027947 0.292585810788524 -1.064779959490745
C3_0 C -0.342763695434558 0.512554453906759 -1.020540953078934
S1_0 S -0.316420998032377 0.066913245746775 -0.910348712598201
H4_0 H -0.346525888164629 0.727798957206079 -0.949893658636364
H5_0 H -0.402861729811321 0.631658395427873 -0.603732578891700
H6_0 H -0.375828725806530 0.769419244671635 -0.719789024686928
H3_0 H -0.336326156325884 0.539931293736227 -1.120895762247387
O1_0 O -0.321097025533764 -0.057180708617723 -0.828244717234500
O2_0 O -0.384655298285227 0.049750001143468 -0.995085573654597
C6_0 C -0.165153401259849 0.093809237964630 -1.025349104948566
C7_0 C -0.090091919137281 0.173258575812822 -0.984434459538402
C11_0 C -0.123917868264928 0.034379466735531 -1.154208896603479
H7_0 H -0.123116648393579 0.216551871006337 -0.882757868903534
C8_0 C 0.026865543328292 0.196040963065312 -1.075335580147723
C10_0 C -0.006488359739864 0.057522345419860 -1.244165826674485
H11_0 H -0.182715463653547 -0.029816884232112 -1.183536734554841
H8_0 H 0.086513748506521 0.256894960518460 -1.044422565810081
C9_0 C 0.068230704532803 0.139556913364906 -1.205340145968220
H10_0 H 0.026813682003686 0.010410228939554 -1.344428118654249
H9_0 H 0.159508377757774 0.158248092718273 -1.275491959662564
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            251                                                 #
# Energy:          -17755.3074808 kJ/mol                               #
# Relative energy: 16.6546798 kJ/mol                                   #
# Density:         1.425253431 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_251
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.413037113585178
_cell_length_b 9.154802695213673
_cell_length_c 31.428962475323541
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 106.281072039484997
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.511245818287348 0.527517524139797 -0.191357688843218
H1_0 H -0.466712675034750 0.531037489360293 -0.218875317772407
C1_0 C -0.573648458246826 0.655025152720683 -0.179422960116033
C5_0 C -0.507015172014999 0.396772120839708 -0.170375092072364
C2_0 C -0.633278532083372 0.650364351340875 -0.142167100887028
N3_0 N -0.570331093805940 0.767801971156902 -0.207521390903269
C4_0 C -0.566315960133215 0.391367127095111 -0.132872405360426
N2_0 N -0.445640183973898 0.280509889068173 -0.186915605297639
H2_0 H -0.684021304885492 0.747747466051612 -0.131363165007886
C3_0 C -0.628405833390398 0.518482688607449 -0.119600793817350
S1_0 S -0.640703300604200 0.924163316833315 -0.201374105680336
H4_0 H -0.567477123384644 0.288283752696478 -0.115894498872733
H5_0 H -0.465164480172868 0.180172191534885 -0.175239624078803
H6_0 H -0.433250273914810 0.283104761517176 -0.218282122772668
H3_0 H -0.677416730496830 0.515233300566456 -0.091005592623219
O1_0 O -0.564199375867441 0.995644202420757 -0.158317672366802
O2_0 O -0.626414022167530 1.011802379394378 -0.239427697299571
C6_0 C -0.856454098714637 0.906787443225822 -0.207480087971257
C7_0 C -0.948058719685075 0.814517619872158 -0.240861366881059
C11_0 C -0.931338452507666 0.986078564194742 -0.180490222029947
H7_0 H -0.886353283029514 0.751234130077424 -0.260892784232686
C8_0 C -1.117869242700982 0.802320389634003 -0.247283369249352
C10_0 C -1.101848904448025 0.971840133859736 -0.187054521249880
H11_0 H -0.858266264389132 1.055091347065997 -0.153946289709693
H8_0 H -1.190514620375513 0.729443368708016 -0.272637582161220
C9_0 C -1.194461995044327 0.880224853772234 -0.220294037780050
H10_0 H -1.160237532117194 1.028594458618301 -0.164916633362153
H9_0 H -1.325877060626660 0.864887550451345 -0.224039756174576
H10_1 H -0.108127553758255 0.516168382578521 -0.189991275960379
C10_1 C -0.071959584068587 0.503044198338839 -0.154134600902321
C11_1 C -0.042705640904880 0.363879596876552 -0.135662949460924
C9_1 C -0.056921236267726 0.625419595441927 -0.126747661140291
C6_1 C 0.002936759472463 0.348608103032722 -0.089611679772632
H11_1 H -0.056664885391291 0.268013026109055 -0.156780861341845
C8_1 C -0.010168765781014 0.609268435166575 -0.080803316401066
H9_1 H -0.081402240632386 0.733719380328059 -0.141317409586117
S1_1 S 0.026979092366507 0.172396988315592 -0.064782822990975
C7_1 C 0.020457732928503 0.470469654331654 -0.061993741087957
H8_1 H 0.003927681119333 0.704493266112003 -0.059395448494529
N3_1 N 0.187574365575418 0.113053957348701 -0.077078809831736
O1_1 O -0.123150553265267 0.088240429815323 -0.086417630402675
O2_1 O 0.053877067263788 0.196531979394027 -0.016842074683369
H7_1 H 0.056623725024597 0.455356696898860 -0.026247702856401
C1_1 C 0.271066916514245 -0.004376336616880 -0.056270662388102
N1_1 N 0.413131793438458 -0.035556242665257 -0.068589512082672
C2_1 C 0.237142652340070 -0.096040990440409 -0.024053936514129
H1_1 H 0.429756860227982 0.020389738863297 -0.095184199289949
C5_1 C 0.528960199937086 -0.137645766878097 -0.048914914633870
H2_1 H 0.126765175958454 -0.079218909948681 -0.013351995283140
C3_1 C 0.348241524515772 -0.206580564623126 -0.005341192451260
C4_1 C 0.494610585668017 -0.228769367192260 -0.016753547080795
N2_1 N 0.668744697223003 -0.146669632526003 -0.061827526543592
H3_1 H 0.320037012097122 -0.275900603546651 0.019814919776750
H4_1 H 0.584953575422140 -0.310626306922744 -0.000693492227526
H5_1 H 0.703522115872547 -0.060743538695298 -0.077878080200733
H6_1 H 0.766425400424097 -0.193426897633436 -0.038997686960291
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            252                                                 #
# Energy:          -17755.2208469 kJ/mol                               #
# Relative energy: 16.7413137 kJ/mol                                   #
# Density:         1.454242908 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_252
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 22.184156915014746
_cell_length_b 9.644102272389373
_cell_length_c 10.692998562034893
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.483774222474139
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.548501306604654 0.718789151633188 -0.144498385144303
H1_0 H -0.522181693384843 0.737065628616659 -0.216419688934813
C1_0 C -0.569498578358154 0.832195011682858 -0.082691162837008
C5_0 C -0.559694176921163 0.583576279320738 -0.116309683560065
C2_0 C -0.603366284292778 0.805551430985721 0.018819309915061
N3_0 N -0.553199927267226 0.953811530705952 -0.132388916764706
C4_0 C -0.594287484761842 0.556979724540639 -0.015172780133977
N2_0 N -0.538266290481514 0.484766187554963 -0.186648150426730
H2_0 H -0.618136248064863 0.892039367064700 0.073004540125151
C3_0 C -0.614816366241405 0.668180582861159 0.050610194351259
S1_0 S -0.580681402701922 1.099971185719184 -0.099514353075239
H4_0 H -0.602788140257284 0.450317983851307 0.010313935715116
H5_0 H -0.510293866887198 0.502149445770462 -0.256064160742032
H6_0 H -0.545465171077856 0.383017372775250 -0.165192883161737
H3_0 H -0.640316313882149 0.646957651245115 0.130685745348431
O1_0 O -0.588881231736227 1.123860007615028 0.032731497189003
O2_0 O -0.542176719852000 1.200880440119500 -0.158408491748257
C6_0 C -0.653644130664986 1.107153907925849 -0.185311708547785
C7_0 C -0.659711768890267 1.171542653856143 -0.302776329990631
C11_0 C -0.703011123640821 1.041850307940707 -0.137538866876283
H7_0 H -0.621770010282581 1.226325265550779 -0.337168516407837
C8_0 C -0.715398635829374 1.166473815879552 -0.374978331270744
C10_0 C -0.758216357438118 1.035849179668132 -0.211701108406427
H11_0 H -0.698523833431716 0.996498231424812 -0.044020855357978
H8_0 H -0.720547402420148 1.219134471021046 -0.465509770450487
C9_0 C -0.764158987985653 1.096272754606439 -0.330981643032517
H10_0 H -0.796792905385625 0.984947255890657 -0.175570590723288
H9_0 H -0.807076991120276 1.090641402955813 -0.389226914466328
H9_1 H -0.686545143244126 0.665756115169686 -0.221411073835899
C9_1 C -0.728398859686138 0.617083447077328 -0.260952199743090
C8_1 C -0.761581755903095 0.674556407561600 -0.366097039969869
C10_1 C -0.748846023106219 0.496954207832153 -0.206048328298685
C7_1 C -0.815444129378130 0.612805650267295 -0.415121914565941
H8_1 H -0.745788759425484 0.767919937025513 -0.410006516420334
C11_1 C -0.803176487000463 0.434949048596822 -0.253727228219202
H10_1 H -0.722425739068299 0.451496142952217 -0.125329097985907
C6_1 C -0.836371510128665 0.494101770143554 -0.357473130408057
H7_1 H -0.841361792115197 0.656775793187332 -0.497170213278048
H11_1 H -0.819602697270839 0.341713883165361 -0.211043678431973
S1_1 S -0.909704191778245 0.432470384434831 -0.416860360595435
N3_1 N -0.920908061625338 0.289985155113464 -0.348648251185340
O1_1 O -0.908726144212497 0.427119661663455 -0.554122085397442
O2_1 O -0.952330201020245 0.533610673073243 -0.371103846488352
C1_1 C -0.920576994553432 0.162273416740137 -0.401291130193349
N1_1 N -0.932757465710711 0.057673292281924 -0.318625680439742
C2_1 C -0.910887317072121 0.121596706872186 -0.523680529161488
H1_1 H -0.935617510129561 0.084478575042476 -0.226200780561321
C5_1 C -0.937699421320468 -0.079614921164495 -0.349187404817956
H2_1 H -0.902512233187706 0.199558847078205 -0.592603923772170
C3_1 C -0.914257307984430 -0.018307778610520 -0.555755774595527
C4_1 C -0.927619653317308 -0.120009914679084 -0.471019572024475
N2_1 N -0.951094291163648 -0.170012237989608 -0.259093629829971
H3_1 H -0.907642332491024 -0.047908308964884 -0.651635047062407
H4_1 H -0.932732452134922 -0.228543909770741 -0.496638185718403
H5_1 H -0.958530389806175 -0.269488750358196 -0.288971878652465
H6_1 H -0.977379306922049 -0.135600154998420 -0.192354390393036
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            253                                                 #
# Energy:          -17755.0820218 kJ/mol                               #
# Relative energy: 16.8801388 kJ/mol                                   #
# Density:         1.419720281 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_253
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.714283745486131
_cell_length_b 9.819023029116606
_cell_length_c 10.018179970219846
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.437836245808668
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.080467210383956 0.090208823339852 -0.781939286707096
H1_0 H -0.098874442456303 0.186057293242804 -0.772343869382339
C1_0 C -0.078249926895771 0.033215762685617 -0.907942772635224
C5_0 C -0.065508941192320 0.024001606034544 -0.667451945738252
C2_0 C -0.058644210638627 -0.100785571572118 -0.918226840055546
N3_0 N -0.096647386366249 0.117015081927800 -1.006793041430001
C4_0 C -0.046491283802619 -0.110708996100987 -0.678069615842540
N2_0 N -0.069728059178242 0.091262547639819 -0.550220674824857
H2_0 H -0.055072040073921 -0.146244805113381 -1.016430820544427
C3_0 C -0.043233114351742 -0.170495585837151 -0.803191958867847
S1_0 S -0.115510808737433 0.055996079818555 -1.147869653203480
H4_0 H -0.033540260509192 -0.163856893707737 -0.588515260345217
H5_0 H -0.064929650709981 0.038730234078053 -0.463782508220945
H6_0 H -0.082639189662412 0.191235650359262 -0.541285331520210
H3_0 H -0.028515009346516 -0.275133983656019 -0.810870972989361
O1_0 O -0.137038194585291 0.173687878912820 -1.223658299288119
O2_0 O -0.073083634403722 -0.024997054791940 -1.220031672552944
C6_0 C -0.174362351323417 -0.052394862055492 -1.114343769225598
C7_0 C -0.177895786707011 -0.178356619884960 -1.178126181439180
C11_0 C -0.216699526138891 -0.007786790318904 -1.026440410778705
H7_0 H -0.144522606419977 -0.210556957765162 -1.246263950542490
C8_0 C -0.224444886336343 -0.261575437415003 -1.152398800237026
C10_0 C -0.262879039061205 -0.091992299722230 -1.001445612963569
H11_0 H -0.213354498805396 0.091687200681263 -0.979226665571013
H8_0 H -0.227545707553555 -0.360241405220310 -1.201174569376295
C9_0 C -0.266632626703914 -0.219036626327867 -1.063811329498685
H10_0 H -0.296249171595638 -0.058427194557612 -0.933684320513896
H9_0 H -0.302616973238042 -0.284844350377391 -1.043097805609494
H9_1 H -0.183583039040346 0.126368400787683 -0.559566218705217
C9_1 C -0.229009982541082 0.121100792155405 -0.544533123749112
C8_1 C -0.265090760750084 0.143200982766866 -0.651500362716950
C10_1 C -0.251077048944596 0.093605373876881 -0.417563414836190
C7_1 C -0.323456810141940 0.138931582890528 -0.632160729917589
H8_1 H -0.247782541569543 0.166362231671463 -0.749931969535465
C11_1 C -0.309225965306032 0.089855476081443 -0.397016609010849
H10_1 H -0.222810179110034 0.076937380406111 -0.334360681142189
C6_1 C -0.345170322341067 0.113150900244372 -0.504486640159280
H7_1 H -0.351996110721269 0.156625967344260 -0.714830538790060
H11_1 H -0.326549059674643 0.069232856154338 -0.298100368794987
S1_1 S -0.419566273216068 0.115707782155700 -0.473813448951363
N3_1 N -0.433978552601707 0.250242797254668 -0.391587515412663
O1_1 O -0.446843955911764 0.113064247144886 -0.604652473169164
O2_1 O -0.432075477946212 0.001118174575638 -0.385482284120024
C1_1 C -0.428686331979253 0.376840741280435 -0.445321368387973
N1_1 N -0.444615494404458 0.479158660818857 -0.358209675367494
C2_1 C -0.409114667040806 0.417350771272560 -0.571585161416764
H1_1 H -0.453736829346337 0.449248411448659 -0.261316586633926
C5_1 C -0.442825440556433 0.614864237658116 -0.386371499693092
H2_1 H -0.400056110122554 0.341679097924023 -0.647483376980655
C3_1 C -0.404164241102396 0.555892393613836 -0.599804236749783
C4_1 C -0.420345673124364 0.655803830241498 -0.509680825788671
N2_1 N -0.461279069133289 0.703809310142899 -0.292941446377170
H3_1 H -0.388823868319535 0.586288858570322 -0.697892373335320
H4_1 H -0.418666217668835 0.763545752867209 -0.533666326000749
H5_1 H -0.492212998011088 0.676455304358949 -0.226426104602666
H6_1 H -0.465029356988649 0.801545707784397 -0.325727309329087
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            254                                                 #
# Energy:          -17755.0714078 kJ/mol                               #
# Relative energy: 16.8907528 kJ/mol                                   #
# Density:         1.416110651 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_254
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 7.385229318729920
_cell_length_b 14.446665341618765
_cell_length_c 11.579520768095229
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 71.165362601723771
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.273984583446904 0.101342468699779 0.445239127556845
H1_0 H -0.274552380035633 0.154416574320782 0.385100041410178
C1_0 C -0.301746225086134 0.127063550298763 0.564348219315047
C5_0 C -0.238677762275756 0.013476921726426 0.401103403946454
C2_0 C -0.279461617123441 0.057948926547853 0.643615886711096
N3_0 N -0.349077234422858 0.217409943555162 0.584164843477393
C4_0 C -0.220247884479029 -0.056308065057243 0.480591010114746
N2_0 N -0.219267536241960 0.001128735348740 0.281919154941992
H2_0 H -0.294411835489010 0.074985893110521 0.737406959910873
C3_0 C -0.238781103001348 -0.032130995299141 0.599945129499912
S1_0 S -0.387588019334646 0.268036325875430 0.710135430583523
H4_0 H -0.192159415554068 -0.127081970997086 0.448074185329949
H5_0 H -0.287167907799220 0.046471208957745 0.241325672487473
H6_0 H -0.206185402052723 -0.064922795879434 0.250424448988103
H3_0 H -0.224490979756966 -0.085781262281287 0.662248189925062
O1_0 O -0.230427750325948 0.259998396458480 0.762818298390656
O2_0 O -0.438329749506857 0.364107587747858 0.691677591385661
C6_0 C -0.592546673833787 0.217030571649822 0.819659285625115
C7_0 C -0.571476367918950 0.168897499522870 0.919066204712745
C11_0 C -0.772347496286953 0.225893300718570 0.804267981084387
H7_0 H -0.432695350713926 0.164849056319853 0.932441612065847
C8_0 C -0.731856139408683 0.128648717645595 1.003774109016025
C10_0 C -0.931924423038643 0.186692938052620 0.890479566978172
H11_0 H -0.787809453583537 0.263331661858604 0.726296179779363
H8_0 H -0.714049088487341 0.091113630398682 1.080956116859183
C9_0 C -0.911548396584776 0.137758817106565 0.989890573112507
H10_0 H -1.071853015395276 0.194614772645031 0.879579243861077
H9_0 H -1.036791113706853 0.107442534461338 1.056625371853415
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            255                                                 #
# Energy:          -17755.0613445 kJ/mol                               #
# Relative energy: 16.9008161 kJ/mol                                   #
# Density:         1.462259211 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_255
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.636804797716277
_cell_length_b 9.562865972189584
_cell_length_c 23.521787474477300
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 108.813188309640083
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.640298176771876 0.603229085954624 0.191358569023949
H1_0 H -0.542566816224114 0.630870829358421 0.199617217675027
C1_0 C -0.733187564241116 0.709391480551862 0.175914289481608
C5_0 C -0.669945755124724 0.464397514052213 0.191036058189632
C2_0 C -0.867234347892551 0.670437108147134 0.155680777539066
N3_0 N -0.676862908269049 0.838264513022511 0.184081612212752
C4_0 C -0.804058914189332 0.425097894676261 0.171404020899726
N2_0 N -0.569339409054307 0.371726247702139 0.207772720786324
H2_0 H -0.943538441545085 0.750253545478598 0.145007194618934
C3_0 C -0.899572002599851 0.528950477428732 0.153897545023336
S1_0 S -0.758459279072275 0.979231298804148 0.165149204684517
H4_0 H -0.829146233337876 0.315443443620876 0.172737891142634
H5_0 H -0.597912818037505 0.270037356226700 0.208940662265127
H6_0 H -0.479791619091315 0.397854040289153 0.238522396876071
H3_0 H -1.003835822951324 0.500189274306879 0.140522234564855
O1_0 O -0.889654333107244 0.982606437361816 0.173360772581479
O2_0 O -0.667284859195893 1.090933960398012 0.195898939533437
C6_0 C -0.788650686342222 1.003799341444671 0.086497767533065
C7_0 C -0.735907729369489 0.913483299110478 0.053432272749708
C11_0 C -0.866316090399879 1.118563875380162 0.059228915331462
H7_0 H -0.675287711350348 0.825027310134530 0.075470665121501
C8_0 C -0.762439296239478 0.938104238473236 -0.007873517700092
C10_0 C -0.890763280949545 1.143034208316267 -0.001657955459528
H11_0 H -0.908098614585213 1.187048671076256 0.085440316189494
H8_0 H -0.722894101940250 0.867424338851370 -0.034261383803194
C9_0 C -0.839592319422606 1.052536407825047 -0.035266783689275
H10_0 H -0.951028339915935 1.232173962612503 -0.023217271789925
H9_0 H -0.861228975188680 1.071448596195130 -0.082996062594779
O1_1 O -0.398156979221864 0.651031672203988 0.170411022190184
S1_1 S -0.269872523164491 0.648404125383420 0.159465202976594
N3_1 N -0.183181244466004 0.787528176544669 0.179346899784972
O2_1 O -0.180174752660657 0.533050710349541 0.186691664923794
C6_1 C -0.310514486949002 0.629729495672589 0.079905096235807
C1_1 C -0.236213836352632 0.917522194510047 0.175334284090885
C7_1 C -0.255212403222134 0.521274392720384 0.056054295923020
C11_1 C -0.402995615543766 0.720820744972380 0.042023047116495
N1_1 N -0.140980332447362 1.022008574156467 0.190043556946570
C2_1 C -0.369257555762348 0.960419823539590 0.159025577727719
H7_1 H -0.186891605851929 0.448271090739554 0.086013942119625
C8_1 C -0.291869527601583 0.504848329759337 -0.006127550649138
C10_1 C -0.439255223290268 0.703040613805509 -0.019864268397089
H11_1 H -0.446822594542050 0.804504364634434 0.060653936444299
H1_1 H -0.044158102316631 0.992670193493474 0.196879506945274
C5_1 C -0.167825635900567 1.161699160223848 0.190371346936179
H2_1 H -0.446920446823738 0.882504023925153 0.150852284793368
C3_1 C -0.398863985397269 1.102435686408534 0.156760851553573
H8_1 H -0.249022178860692 0.420049256661525 -0.024792501749739
C9_1 C -0.384136653979699 0.595314548905820 -0.044161822987544
H10_1 H -0.511558174219533 0.773546701189952 -0.049373314154031
C4_1 C -0.300903165207240 1.204466639213807 0.171685688242853
N2_1 N -0.064989093200322 1.252289106853342 0.207287392085745
H3_1 H -0.502564091940791 1.133514171953835 0.144729134306952
H9_1 H -0.414407821582436 0.581523986768933 -0.092633025621122
H4_1 H -0.323249324562058 1.315126043307145 0.172169297347515
H5_1 H -0.091706689943835 1.353920627975333 0.209873193787947
H6_1 H 0.023650289696339 1.223262938009058 0.237837075167639
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            256                                                 #
# Energy:          -17754.9834501 kJ/mol                               #
# Relative energy: 16.9787105 kJ/mol                                   #
# Density:         1.418767543 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_256
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.599401322300029
_cell_length_b 9.571696501376232
_cell_length_c 10.582861290769904
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 77.537688940908311
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.557150248360966 0.031262087770850 -0.121963208056903
H1_0 H -0.550038211835084 0.059986379765638 -0.217843209007663
C1_0 C -0.571525453662114 0.136668827141820 -0.031415015561957
C5_0 C -0.556530578004754 -0.107691894692438 -0.093084337141682
C2_0 C -0.588728554420258 0.096330489823365 0.098503561372862
N3_0 N -0.565983939790964 0.266125935324549 -0.084817475093268
C4_0 C -0.575319887833582 -0.148421946563772 0.036586777408007
N2_0 N -0.539295940205381 -0.199393665090515 -0.190217943396817
H2_0 H -0.597292601751361 0.175870196899603 0.173092633917716
C3_0 C -0.590880254705437 -0.045469717536517 0.129600516610713
S1_0 S -0.584946265358514 0.403893848749772 -0.001933025699083
H4_0 H -0.575246639791726 -0.258569545207756 0.060863016003130
H5_0 H -0.509651749886454 -0.172324054643588 -0.272163571606156
H6_0 H -0.537573786490775 -0.300768559952083 -0.161621826183525
H3_0 H -0.603686181065767 -0.075640708398125 0.230834727986236
O1_0 O -0.567320183430819 0.408727911194357 0.122775167049790
O2_0 O -0.565126943297474 0.520006105301805 -0.090456035186180
C6_0 C -0.662669630844473 0.412002853885116 0.034729574828483
C7_0 C -0.692664096595612 0.431342956510691 0.162421103017358
C11_0 C -0.692353973323833 0.405732154031934 -0.066296429835509
H7_0 H -0.668918740746133 0.435982930446076 0.239724141186316
C8_0 C -0.752952822771989 0.446562182871955 0.188897498212842
C10_0 C -0.752494702413080 0.420842605771032 -0.038911363892500
H11_0 H -0.668696686660406 0.389102906384038 -0.165322994183842
H8_0 H -0.776543125515180 0.462790499859537 0.288044361398133
C9_0 C -0.782747759422570 0.441947461442888 0.088603901200218
H10_0 H -0.775807969335651 0.415932206530280 -0.117098849462133
H9_0 H -0.829670313493037 0.454641679544328 0.110215994092952
H9_1 H -0.679576209916868 -0.042855183420391 0.035193797554261
C9_1 C -0.724774552285348 -0.051732469113708 0.028897130560014
C8_1 C -0.761634187948688 0.062978511366120 0.058509082266254
C10_1 C -0.745867555824761 -0.178274924667765 -0.007850653290444
C7_1 C -0.819895169596284 0.051938983104934 0.051728124269441
H8_1 H -0.745136291936103 0.161684945325240 0.086822103629272
C11_1 C -0.803943614482525 -0.190515773558325 -0.014480697638911
H10_1 H -0.717143337718821 -0.268103701215578 -0.030685333059260
C6_1 C -0.840861276554532 -0.075346451706466 0.016218378605150
H7_1 H -0.848728154977534 0.141543047394998 0.073366868752068
H11_1 H -0.820283949976879 -0.289146940783725 -0.043076173410280
S1_1 S -0.915651283479969 -0.089728600084476 0.007409296188003
N3_1 N -0.939000949503356 -0.229425305693151 0.082859838579061
O1_1 O -0.916614907493736 -0.087204534299740 -0.130984058649794
O2_1 O -0.946294174793733 0.024729880124864 0.085516571047580
C1_1 C -0.930851979047004 -0.359231085230989 0.031005266241331
N1_1 N -0.944923185167763 -0.464150172765118 0.122390559946807
C2_1 C -0.911177502965529 -0.400742081130029 -0.098150097104630
H1_1 H -0.952328222449081 -0.434679263597163 0.217950173097973
C5_1 C -0.943138024924097 -0.603820876119226 0.094737249603898
H2_1 H -0.901216853912016 -0.322049739722593 -0.173330725388442
C3_1 C -0.906752508977331 -0.542618706614573 -0.127418711945652
C4_1 C -0.922503719391050 -0.645252307376276 -0.034067749902424
N2_1 N -0.959224726413939 -0.695487860313746 0.192443515696986
H3_1 H -0.891912043624458 -0.573511155071398 -0.227908709777439
H4_1 H -0.921602948818699 -0.755640524145048 -0.057902047091001
H5_1 H -0.988716905485788 -0.669596791273306 0.275209416162477
H6_1 H -0.960166515105554 -0.797309677391917 0.164203323852181
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            257                                                 #
# Energy:          -17754.8966990 kJ/mol                               #
# Relative energy: 17.0654615 kJ/mol                                   #
# Density:         1.378654986 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_257
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 15.457069642157480
_cell_length_b 11.146709132170995
_cell_length_c 7.435482871558007
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 69.639108357349301
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.096804275346185 0.501792217188836 0.198687475504523
H1_0 H 0.149896792590840 0.563196495918547 0.172189327201234
C1_0 C 0.121580562377144 0.382143769128402 0.186595112700127
C5_0 C 0.009208656105393 0.542769885051680 0.233608322741960
C2_0 C 0.051034836787823 0.297865646383449 0.211981069175232
N3_0 N 0.212415360613146 0.365876232938515 0.154562255037715
C4_0 C -0.061748598061133 0.458508435485150 0.266044815209363
N2_0 N -0.003923466757432 0.663203638525772 0.236925706081998
H2_0 H 0.066886310290509 0.202844168469168 0.201924783524874
C3_0 C -0.039134363324610 0.337564852142381 0.252703444739296
S1_0 S 0.264332956005670 0.242507408269548 0.097569502135464
H4_0 H -0.132051948588801 0.489185193489213 0.295970632912704
H5_0 H -0.064318983043106 0.690098762940353 0.222121070717991
H6_0 H 0.051065309502119 0.713221440616749 0.153959406976238
H3_0 H -0.093448466937315 0.271519621858932 0.272815493853431
O1_0 O 0.260073069141987 0.189621721257947 -0.081325201515951
O2_0 O 0.359611245607676 0.264780602329260 0.091347755113148
C6_0 C 0.216949144133355 0.133516500470520 0.281610144589544
C7_0 C 0.174612252585945 0.030753678501725 0.243298756017414
C11_0 C 0.223671066715450 0.152778875063639 0.462239854882847
H7_0 H 0.172354174477971 0.015629917260632 0.100497846961980
C8_0 C 0.137594515702675 -0.053351653904628 0.389081162187981
C10_0 C 0.187112257023672 0.067658669254445 0.605913316309809
H11_0 H 0.257323001463836 0.232975852767782 0.490003064687359
H8_0 H 0.104913081341065 -0.134039923705219 0.360271339404031
C9_0 C 0.143542483419225 -0.034715225536925 0.569853386700167
H10_0 H 0.193322692436440 0.081198452859673 0.745702061923414
H9_0 H 0.115930657677809 -0.100298150425543 0.683844258474421
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            258                                                 #
# Energy:          -17754.8799697 kJ/mol                               #
# Relative energy: 17.0821909 kJ/mol                                   #
# Density:         1.417356732 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_258
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.324465285639068
_cell_length_b 9.242325002785220
_cell_length_c 30.405517822819771
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.196338085584046
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.053254878005319 0.452695988841111 -0.307672917303109
H1_0 H 0.008667345500069 0.449119115443624 -0.279009949884249
C1_0 C -0.121272545440064 0.325971060360316 -0.321449945672313
C5_0 C -0.063482450095322 0.582486279136601 -0.328570758485995
C2_0 C -0.200226617474775 0.329463618672489 -0.361000170117961
N3_0 N -0.102998256656061 0.214365967409614 -0.292694544509895
C4_0 C -0.144162626782562 0.587645619278174 -0.367908190942420
N2_0 N 0.005560495822451 0.698982858566791 -0.310351458915100
H2_0 H -0.257458489994258 0.233220752091631 -0.373384329072941
C3_0 C -0.209646118436705 0.460713551974912 -0.383408209115070
S1_0 S -0.177036702484116 0.059960894337444 -0.301399385652041
H4_0 H -0.157854378629201 0.690124251561256 -0.384797925104248
H5_0 H -0.025575508512551 0.797579727394948 -0.322168855713272
H6_0 H 0.037746266410720 0.697448884908188 -0.278346263168542
H3_0 H -0.274504854527826 0.464277047838146 -0.413632691234655
O1_0 O -0.134012074766381 -0.004613923403141 -0.344746147913933
O2_0 O -0.132288315270882 -0.031968652478495 -0.264294157170331
C6_0 C -0.390202030447001 0.073193145284437 -0.296227197581723
C7_0 C -0.484649726678569 -0.013173703575926 -0.322309779569748
C11_0 C -0.458608326898353 0.164543407685950 -0.263802180832325
H7_0 H -0.427952659238954 -0.080323168071704 -0.348009921595529
C8_0 C -0.651483268971842 -0.008353042549268 -0.315340116290347
C10_0 C -0.625031172064950 0.167614208771287 -0.257009089726911
H11_0 H -0.382159550434939 0.233242311878680 -0.244608499174531
H8_0 H -0.727986313572548 -0.071052566018285 -0.336240656090095
C9_0 C -0.720990474955162 0.081051630273926 -0.282702246460036
H10_0 H -0.680608883148945 0.239879954560198 -0.232480799306997
H9_0 H -0.851078795651722 0.087981975572216 -0.278504660184284
H8_1 H 0.353531944556366 0.476242488956874 -0.303022785809275
C8_1 C 0.367002086247876 0.480673697821042 -0.338774988131333
C7_1 C 0.368320939573240 0.353018951868122 -0.362933870576234
C9_1 C 0.382770175294944 0.613443454148078 -0.360462548275073
C6_1 C 0.384759420383555 0.359526633621672 -0.408784389635932
H7_1 H 0.356268338088242 0.248959805260377 -0.346548610015804
C10_1 C 0.398181763838338 0.619189438129422 -0.406286279474240
H9_1 H 0.382323129322700 0.712742609878363 -0.341315933555276
S1_1 S 0.397046457840552 0.194903999068652 -0.438848900936948
C11_1 C 0.398991026307006 0.491493487638766 -0.430870657361709
H10_1 H 0.408541579163989 0.722714014699515 -0.423224183059927
N3_1 N 0.227941661597952 0.124939728520595 -0.424355151477324
O1_1 O 0.412977513760878 0.234207440865983 -0.486029461007197
O2_1 O 0.535857725503612 0.113700817993109 -0.423182619898684
H11_1 H 0.410708175681147 0.493943785071750 -0.466650876897291
C1_1 C 0.171793102722467 0.005977205565492 -0.443867589142165
N1_1 N 0.011643937227360 -0.022638553946316 -0.432753928307950
C2_1 C 0.249689642494102 -0.090040550836695 -0.473747335664728
H1_1 H -0.040965067830829 0.040099071196948 -0.408342791859131
C5_1 C -0.078216553816004 -0.126962350225970 -0.451649478122296
H2_1 H 0.375960980369706 -0.075396454842455 -0.483109227590140
C3_1 C 0.162836222684018 -0.202152216391244 -0.491665346486070
C4_1 C -0.000484169631528 -0.222103073791578 -0.481527527814693
N2_1 N -0.237507696499659 -0.134719467818716 -0.439980897475199
H3_1 H 0.225181964783782 -0.274188661773334 -0.515158227131879
H4_1 H -0.070313513309547 -0.305182576399123 -0.497121913553766
H5_1 H -0.293827544819162 -0.043668578470708 -0.427969967135791
H6_1 H -0.304064763418718 -0.186854477472209 -0.462665595814343
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            259                                                 #
# Energy:          -17754.8468274 kJ/mol                               #
# Relative energy: 17.1153332 kJ/mol                                   #
# Density:         1.416674514 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_259
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 6.352494701768146
_cell_length_b 23.106449698643978
_cell_length_c 8.061342101741394
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 98.963178913144532
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.934941770084987 0.440402744774785 0.382785015861759
H1_0 H -1.024692967624442 0.449194048397536 0.475444498294283
C1_0 C -0.726420374735913 0.423284591827818 0.432212107419015
C5_0 C -1.031023857166082 0.445323674526202 0.219333781380156
C2_0 C -0.616584904235289 0.403041309001268 0.306676251899797
N3_0 N -0.659490381778817 0.428875546859689 0.599952984029902
C4_0 C -0.921952808157763 0.424022693412044 0.093278912010466
N2_0 N -1.224241744126147 0.469909420428879 0.188992503330013
H2_0 H -0.451674425051363 0.390005837371759 0.339167465079275
C3_0 C -0.716952186190760 0.403203675233902 0.139787582124933
S1_0 S -0.419824370696208 0.414577524325160 0.681294809060426
H4_0 H -0.996889068106172 0.427087269715029 -0.036903015281582
H5_0 H -1.274543141108197 0.498415045519507 0.272238484724699
H6_0 H -1.298350380699870 0.470616320237142 0.067671369680033
H3_0 H -0.627695978170876 0.389234749461133 0.042022738907703
O1_0 O -0.257202812383190 0.442014001067746 0.596193230293663
O2_0 O -0.406226267850497 0.428231262307655 0.860174688317344
C6_0 C -0.380352798125111 0.338235427280051 0.666262502956735
C7_0 C -0.192970479756704 0.317133005301911 0.618072309935508
C11_0 C -0.537083201654324 0.300521676368532 0.705924200203096
H7_0 H -0.073299532473896 0.347276265385295 0.587258479826911
C8_0 C -0.163071926702251 0.257439889246517 0.608673201123821
C10_0 C -0.505592503076211 0.241056535598519 0.696196783091671
H11_0 H -0.681761270883241 0.317762297267184 0.744041973068629
H8_0 H -0.018812126076491 0.240594960027223 0.568828443909686
C9_0 C -0.319222965810929 0.219470986996949 0.647105899040733
H10_0 H -0.625898603782250 0.211344251407114 0.728395034323992
H9_0 H -0.295716778183601 0.172974584775117 0.637306633073956
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            260                                                 #
# Energy:          -17754.8204096 kJ/mol                               #
# Relative energy: 17.1417509 kJ/mol                                   #
# Density:         1.423329219 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_260
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.526577195705025
_cell_length_b 16.707040601293432
_cell_length_c 15.396682394067803
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 108.292345240817667
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.800432251848204 0.507783318039309 0.849253684229648
H1_0 H -0.813058864417860 0.468674365645727 0.795708050700700
C1_0 C -0.667271121336605 0.547374917660674 0.883015888152347
C5_0 C -0.919317001938212 0.518254392397700 0.879713063775992
C2_0 C -0.652225705969121 0.600042110056485 0.956237284270957
N3_0 N -0.570924531864633 0.529282003907160 0.837043953457726
C4_0 C -0.905412579603096 0.571921041617634 0.951742484388752
N2_0 N -1.042417804040292 0.475297502485739 0.839270478731966
H2_0 H -0.548135506649278 0.631046836170451 0.985671546818591
C3_0 C -0.771759206461610 0.611424503131752 0.988628525472649
S1_0 S -0.417028009764103 0.573655286609916 0.852829153020585
H4_0 H -0.998946824291577 0.581277376401845 0.976636821962788
H5_0 H -1.138002663039536 0.493705183290515 0.850091089467522
H6_0 H -1.060611407152792 0.452706273899943 0.774713393220636
H3_0 H -0.760598907350398 0.653442093904891 1.044447580766828
O1_0 O -0.331917975134048 0.592850046152473 0.947369076328773
O2_0 O -0.337670989010703 0.523730055909662 0.803810680402579
C6_0 C -0.455291791558480 0.665925858019580 0.790680453355893
C7_0 C -0.338204887734603 0.702987637779453 0.769799702863744
C11_0 C -0.595180159979638 0.700999413232056 0.765932193504867
H7_0 H -0.229575745184777 0.675034856499263 0.788796138556981
C8_0 C -0.362136409960032 0.776042179995550 0.723984745949265
C10_0 C -0.617685318231839 0.774388327370191 0.720322646607565
H11_0 H -0.686315476592836 0.672230796354831 0.781908054725390
H8_0 H -0.270664618482274 0.805412928063317 0.708899529502241
C9_0 C -0.501497075954756 0.812091083728153 0.699551522334098
H10_0 H -0.726819843557350 0.801849611764352 0.702028633118685
H9_0 H -0.518122373400551 0.870124234747488 0.665530216707233
O1_1 O -0.897589999941434 0.405692609355189 0.688907564364024
S1_1 S -1.030155166956317 0.357008613415611 0.642249525601427
N3_1 N -1.165041088173374 0.412337224419270 0.643852374040897
O2_1 O -1.032938110160448 0.277013723605251 0.679997591871279
C6_1 C -1.024615493601922 0.343471637079248 0.528540612910438
C1_1 C -1.308234856263420 0.390538430756892 0.603170362615635
C7_1 C -0.972801785284254 0.270898617935873 0.505254219737783
C11_1 C -1.065774213445731 0.406240430755255 0.465913586465598
N1_1 N -1.407355055555709 0.431724711755331 0.635430289161074
C2_1 C -1.366500416112174 0.334554975507006 0.533592261423658
H7_1 H -0.942245693629320 0.222908560370503 0.555298246500393
C8_1 C -0.960943415481230 0.261692167669850 0.417766602794025
C10_1 C -1.050532692660590 0.396853632351728 0.379437994899085
H11_1 H -1.110302672200295 0.461164290196672 0.484666490582791
H1_1 H -1.365585225714475 0.469979421694111 0.689909671815716
C5_1 C -1.556783621314629 0.420045263210068 0.605611641974559
H2_1 H -1.292973420090391 0.300701783381998 0.506178698890438
C3_1 C -1.519078514726962 0.323512705203301 0.499958216058957
H8_1 H -0.921750699663639 0.205160802647341 0.398691196877440
C9_1 C -0.998288824977007 0.324888438341675 0.355269015152468
H10_1 H -1.079378562005795 0.446297259289410 0.331255034813810
C4_1 C -1.615335208697445 0.365570900193768 0.534246020369117
N2_1 N -1.640859575940914 0.461997568712075 0.645527406841259
H3_1 H -1.563776717263616 0.280431708463653 0.445192575118748
H9_1 H -0.989145828214587 0.316750172393178 0.287209271341855
H4_1 H -1.733936468457947 0.356244329567099 0.508782765650822
H5_1 H -1.743377663304506 0.439207865204100 0.638310304773366
H6_1 H -1.594582611206221 0.487879278492380 0.708471075736440
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            261                                                 #
# Energy:          -17754.6924679 kJ/mol                               #
# Relative energy: 17.2696926 kJ/mol                                   #
# Density:         1.405066743 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_261
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 21.292304735256344
_cell_length_b 6.531733568701499
_cell_length_c 8.473657708984268
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.534629208035649 0.269018117840284 0.340910608275330
H1_0 H 0.498925533012512 0.376472168394350 0.351640381905802
C1_0 C 0.572343271188412 0.234721368685130 0.470379539137128
C5_0 C 0.538082321905415 0.162614931319208 0.202338632034337
C2_0 C 0.616230488994542 0.075482612711982 0.458367678787954
N3_0 N 0.560868008818099 0.363825735734697 0.592700302555404
C4_0 C 0.580526946904290 -0.001585236546201 0.192154583284902
N2_0 N 0.499704330357814 0.219800347325165 0.084321242593745
H2_0 H 0.646001455003994 0.041579430783627 0.558359105806136
C3_0 C 0.618698765908112 -0.041724062389086 0.321189547729453
S1_0 S 0.601532328635713 0.350124298804830 0.751833839400903
H4_0 H 0.583353559399527 -0.088587547292161 0.083207580867376
H5_0 H 0.478803843096529 0.362203051530779 0.086149304167211
H6_0 H 0.510903810553511 0.164567073204146 -0.023932618583904
H3_0 H 0.652051026523755 -0.168004036125613 0.314753000289274
O1_0 O 0.574838463242601 0.507350598061068 0.856767663547593
O2_0 O 0.606432975443319 0.143930758703194 0.818617011288842
C6_0 C 0.678477065756893 0.435246292299421 0.701153341664507
C7_0 C 0.685145690181259 0.636476440077890 0.647491985613062
C11_0 C 0.729577767284292 0.301998814535227 0.706736041481134
H7_0 H 0.644652883682854 0.738226201020302 0.647718269661300
C8_0 C 0.743662659914373 0.702672277554904 0.594750482452527
C10_0 C 0.787987437007783 0.370041249147542 0.653367928867328
H11_0 H 0.723432494801992 0.147747704318571 0.752813091778566
H8_0 H 0.749498207855259 0.858408046799448 0.550955859675590
C9_0 C 0.794904171030187 0.568840098760351 0.596038025007312
H10_0 H 0.827967402211650 0.266370059652647 0.654087171771907
H9_0 H 0.840245053309321 0.617643071398977 0.550124311439280
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            262                                                 #
# Energy:          -17754.6748131 kJ/mol                               #
# Relative energy: 17.2873474 kJ/mol                                   #
# Density:         1.38374988 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'1_rank_262
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.606644097020362
_cell_length_b 9.662024572230045
_cell_length_c 22.313342848719824
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 81.881548669361010
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.326170855733363 0.273737318809956 -0.195189695493914
H1_0 H -0.460995839954143 0.258592642603779 -0.221211558368130
C1_0 C -0.202035298054442 0.158766863895059 -0.179636612932941
C5_0 C -0.270465469863634 0.407754065371588 -0.183328996216990
C2_0 C -0.004726841480862 0.182826745518215 -0.148706071866857
N3_0 N -0.295027478298400 0.038570227236937 -0.197366758208560
C4_0 C -0.077956563162649 0.431454813663720 -0.150496270214484
N2_0 N -0.406733672237845 0.508077509286938 -0.202175671117039
H2_0 H 0.106171250362232 0.096005790556634 -0.139012450000794
C3_0 C 0.051959142531173 0.318552535344798 -0.134579295067214
S1_0 S -0.202816129219636 -0.110337801357552 -0.180255346390415
H4_0 H -0.030111393685760 0.537116163721855 -0.140593858726414
H5_0 H -0.514097287566642 0.490366204663631 -0.235005626604695
H6_0 H -0.347805521118222 0.608126162334880 -0.200926551316999
H3_0 H 0.205842223547223 0.336956059539529 -0.110787535293052
O1_0 O -0.314862996260899 -0.207019327032687 -0.219180332990082
O2_0 O 0.057855899457414 -0.123308770871231 -0.182037549544426
C6_0 C -0.332224045647724 -0.149941323318687 -0.104358894764574
C7_0 C -0.555574763562357 -0.216460992164383 -0.093295100564513
C11_0 C -0.203322369575903 -0.118013159382710 -0.056944297077792
H7_0 H -0.655585378933245 -0.238370043884925 -0.130564710749473
C8_0 C -0.646878603815539 -0.253596419046414 -0.034079890680742
C10_0 C -0.299080600749611 -0.153195060276132 0.002135322957216
H11_0 H -0.027396003082781 -0.069350603020478 -0.066411260459713
H8_0 H -0.819028714598948 -0.307245333221379 -0.025087988275386
C9_0 C -0.519644524229332 -0.221851427225865 0.013615313496786
H10_0 H -0.198835020832657 -0.128213189603206 0.039067175622741
H9_0 H -0.594074696442334 -0.250454921690302 0.059646174510770
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            263                                                 #
# Energy:          -17754.6082708 kJ/mol                               #
# Relative energy: 17.3538898 kJ/mol                                   #
# Density:         1.450950954 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_263
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.574857617237200
_cell_length_b 10.628550290165299
_cell_length_c 11.632790684350182
_cell_angle_alpha 101.373057395738826
_cell_angle_beta 99.921288315115518
_cell_angle_gamma 91.340227580484196
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.110039334389540 0.369796689848690 0.123711731659655
H1_0 H 0.133922505783579 0.274297016157201 0.111379135127870
C1_0 C 0.222711589743558 0.459902442439293 0.143103023483253
C5_0 C -0.028005569826606 0.398427807666383 0.125119486725055
C2_0 C 0.193084547050499 0.589340769573116 0.174148684465255
N3_0 N 0.345395021441602 0.405611391941822 0.123332588316396
C4_0 C -0.057457857675093 0.527730482401332 0.158023045480600
N2_0 N -0.127549967090790 0.299723582892036 0.097586265644595
H2_0 H 0.276857129283568 0.663375183782706 0.185874317213836
C3_0 C 0.054299608559440 0.620369160233454 0.183040314605927
S1_0 S 0.500274183143695 0.473131427360017 0.170465533606792
H4_0 H -0.166926018497545 0.552797653557552 0.156806146221342
H5_0 H -0.109678644510179 0.218067468368947 0.040675327534799
H6_0 H -0.230543816991088 0.325387297245250 0.087709134565979
H3_0 H 0.032544560549500 0.721504828891244 0.205126254251303
O1_0 O 0.591784476846182 0.408726174357649 0.090424010438844
O2_0 O 0.510779232917241 0.614287380729747 0.193899349860827
C6_0 C 0.559609314104386 0.428749024677144 0.311018638167682
C7_0 C 0.469270020293358 0.362827745700193 0.363958324479065
C11_0 C 0.702096275896674 0.458764787952723 0.364389888093704
H7_0 H 0.358418558867487 0.341123326296768 0.322429730220122
C8_0 C 0.522643906816448 0.323270458233563 0.469616829517757
C10_0 C 0.754408367204278 0.419058463810957 0.469941284877992
H11_0 H 0.771283036063566 0.511968019254301 0.323363107736685
H8_0 H 0.452279617280664 0.271951971091675 0.511231175766676
C9_0 C 0.665208034105996 0.350227031425166 0.521819320108225
H10_0 H 0.865112556308210 0.442366878260825 0.512446112422476
H9_0 H 0.706741552854828 0.320093330239941 0.604473787285567
O1_1 O 0.159947144112941 0.106987673556247 0.113736230364905
S1_1 S 0.166162888736974 -0.010870032978282 0.162444398026072
N3_1 N 0.293747900290625 -0.097371968318114 0.135565042263296
O2_1 O 0.037722682627277 -0.097530403430542 0.123306912811798
C6_1 C 0.183886684812931 0.042584923800794 0.320509398284119
C1_1 C 0.427633372608261 -0.046756252874052 0.145244102906388
C7_1 C 0.273375949335745 -0.016784879894541 0.398944632752814
C11_1 C 0.102974461436291 0.143483336939811 0.363161011661497
N1_1 N 0.523728205075484 -0.138461984664646 0.120753127548778
C2_1 C 0.480004629794192 0.081768503646955 0.177303508331900
H7_1 H 0.335906131316668 -0.094738579914362 0.364022736691889
C8_1 C 0.282263682392816 0.025575866451205 0.521673392662747
C10_1 C 0.112064595393194 0.184422635298107 0.485776361472873
H11_1 H 0.033630969452925 0.189140311663601 0.301042488552029
H1_1 H 0.487753442441970 -0.233218383267239 0.104285648059429
C5_1 C 0.664663060362265 -0.111776019373155 0.124724544388368
H2_1 H 0.407115168742800 0.156912078219322 0.192830448929271
C3_1 C 0.624389842278780 0.110840402128407 0.185870384724694
H8_1 H 0.351893008941970 -0.020565530338487 0.583180719983771
C9_1 C 0.201852495500945 0.126101908879501 0.565135070343683
H10_1 H 0.048441733726591 0.262157989151830 0.519608620757875
C4_1 C 0.718035078117368 0.016351530587026 0.160120055120826
N2_1 N 0.746653279768283 -0.211455349237381 0.098321142272486
H3_1 H 0.664204936752091 0.210921667976182 0.212063434530582
H9_1 H 0.209280193527006 0.159699326198568 0.660759711831335
H4_1 H 0.830045388888840 0.037597523584333 0.162923753164273
H5_1 H 0.846747048908214 -0.183144224096910 0.091195890135507
H6_1 H 0.700291156400370 -0.289918821076263 0.035144476137566
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            264                                                 #
# Energy:          -17754.6057403 kJ/mol                               #
# Relative energy: 17.3564203 kJ/mol                                   #
# Density:         1.41462907 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'1_rank_264
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.364080352281460
_cell_length_b 10.952214332411494
_cell_length_c 9.648026537764592
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 77.102002711020944
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.351248033692741 0.900735540492654 0.001003771353829
H1_0 H -0.359440123747528 0.806899038167662 -0.003686957468951
C1_0 C -0.334768475943841 0.964875475773403 -0.124866395437203
C5_0 C -0.368862576178396 0.952394336086485 0.133080334438334
C2_0 C -0.332863904983326 1.092507968436336 -0.115601632303025
N3_0 N -0.326163613037383 0.891138625365851 -0.239516375565747
C4_0 C -0.365404697613880 1.080311412561306 0.142356714959498
N2_0 N -0.389500901721961 0.877533946303409 0.245579867753338
H2_0 H -0.324319459079856 1.145477810979850 -0.212001375244658
C3_0 C -0.347984388705841 1.147685527287718 0.017645779386875
S1_0 S -0.311054655746804 0.932942912855715 -0.399391030644151
H4_0 H -0.381485600524653 1.122825057774811 0.246653939966252
H5_0 H -0.383285127547509 0.784501275765070 0.237017763961405
H6_0 H -0.403484063490571 0.910510347371192 0.346436667430287
H3_0 H -0.347685174297631 1.246997468646811 0.024148174173102
O1_0 O -0.393605567845873 0.853773637593165 -0.459235121603288
O2_0 O -0.321764166271968 1.063152144640781 -0.427437631300896
C6_0 C -0.163384234577185 0.885685487117385 -0.489431214509881
C7_0 C -0.105223832824455 0.952029590506336 -0.608870105053077
C11_0 C -0.111455363595514 0.780562446563756 -0.446751499773710
H7_0 H -0.146198369400582 1.035255666651727 -0.637793872292182
C8_0 C 0.005998224908096 0.911329429121270 -0.687363028821567
C10_0 C -0.000792903652738 0.740181183097079 -0.527265017638885
H11_0 H -0.156232942648647 0.732068966797984 -0.350988097667546
H8_0 H 0.053447058672840 0.963814187904737 -0.778790374471146
C9_0 C 0.057430042180736 0.804822231938663 -0.647692405839817
H10_0 H 0.041057931476333 0.658823456911301 -0.494711042049928
H9_0 H 0.144076401941743 0.773351234554858 -0.709483640386308
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            265                                                 #
# Energy:          -17754.4626860 kJ/mol                               #
# Relative energy: 17.4994746 kJ/mol                                   #
# Density:         1.344745474 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_265
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 12.156670716203145
_cell_length_b 10.736744136854711
_cell_length_c 9.438045419372207
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.303501719432688
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.881606684699441 0.598418209706794 0.832485457928614
H1_0 H -0.872894804035447 0.694047839031521 0.838567972211674
C1_0 C -0.863322056079261 0.530744639166761 0.953511858928703
C5_0 C -0.895383987702239 0.548441057368301 0.701288632744759
C2_0 C -0.857412210103009 0.401186039646062 0.939550240825734
N3_0 N -0.856411499746198 0.602693085123966 1.071608885496846
C4_0 C -0.888054324416756 0.418652308440915 0.686671620312992
N2_0 N -0.915692578420940 0.627243365377768 0.593967856158947
H2_0 H -0.844156013941999 0.345526615908903 1.033267125461494
C3_0 C -0.868680475641997 0.347514482086748 0.806084504022313
S1_0 S -0.786608518277702 0.564796442681634 1.204030144655369
H4_0 H -0.898295621751527 0.377564889318322 0.582674296119148
H5_0 H -0.903595467509591 0.721710529494390 0.605081939656183
H6_0 H -0.898185397662524 0.597183845855610 0.493204077603464
H3_0 H -0.861990903480972 0.246713821399399 0.795576630676762
O1_0 O -0.823431365419976 0.650077272332135 1.319304583119009
O2_0 O -0.786092472211359 0.433173084100415 1.243909515896526
C6_0 C -0.647809940532539 0.607654897387122 1.159364953737984
C7_0 C -0.627447364885305 0.715153493715194 1.079117529158441
C11_0 C -0.561699234419934 0.533919073239920 1.206713191653626
H7_0 H -0.695424188811554 0.769778544575806 1.039480486605243
C8_0 C -0.518924733692492 0.749488694641752 1.047419978747864
C10_0 C -0.453421738863023 0.569792641332750 1.174882000192478
H11_0 H -0.579793199503326 0.448840587310198 1.265559726179102
H8_0 H -0.502323842998450 0.831698728867392 0.982619828066338
C9_0 C -0.432065345121007 0.677408022799627 1.095794902267302
H10_0 H -0.385639171714017 0.512427166166531 1.210308473251847
H9_0 H -0.347482365300083 0.704074313282656 1.070193918597326
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            266                                                 #
# Energy:          -17754.4329997 kJ/mol                               #
# Relative energy: 17.5291609 kJ/mol                                   #
# Density:         1.470409585 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_266
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.159776030273958
_cell_length_b 15.423657585963054
_cell_length_c 10.564857633497105
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 57.880132735195659
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.241941304411698 0.580532997115141 0.047353860810663
H1_0 H -0.229763888644307 0.634025340637259 -0.016165089221273
C1_0 C -0.249069297481728 0.595024933200957 0.178952352921969
C5_0 C -0.258996691949856 0.501745514566139 -0.002908960521475
C2_0 C -0.275758135652047 0.521657496347673 0.266919048970891
N3_0 N -0.230031197992710 0.679794087579524 0.201119202077749
C4_0 C -0.283499068373238 0.428390071558760 0.083516822686979
N2_0 N -0.250532190663227 0.501028790871275 -0.134071894518604
H2_0 H -0.287198051178860 0.529330837718877 0.373332922571328
C3_0 C -0.292205954246123 0.440265343235265 0.217487243787044
S1_0 S -0.262599017280290 0.714256847235954 0.354278649663914
H4_0 H -0.298899806917754 0.364823678946702 0.046878953092895
H5_0 H -0.259958775800790 0.557969633543715 -0.178167470406954
H6_0 H -0.270878271988992 0.444645508032289 -0.173187204759259
H3_0 H -0.317009583282846 0.384190522492989 0.287967772861172
O1_0 O -0.251499519283366 0.809656359779285 0.341659963452070
O2_0 O -0.436136978221544 0.680107746292610 0.487974033915596
C6_0 C -0.061157696053580 0.683049158611700 0.367002271557181
C7_0 C 0.123349929561053 0.714182181052371 0.261067484493102
C11_0 C -0.091772857225114 0.630922166932300 0.485418728853276
H7_0 H 0.144343439403193 0.755334611242990 0.169795128058995
C8_0 C 0.278940025195470 0.692845090431018 0.275293792992149
C10_0 C 0.065072098433860 0.609306585384840 0.497911562376446
H11_0 H -0.237869489800187 0.609756616192049 0.568030707863308
H8_0 H 0.422131221839973 0.718405536075145 0.195008060084625
C9_0 C 0.249524910081686 0.640237056695549 0.393744917998930
H10_0 H 0.042631786634796 0.569109855691709 0.590530691826453
H9_0 H 0.370354817362438 0.625123480052839 0.406258255944112
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            267                                                 #
# Energy:          -17754.0566138 kJ/mol                               #
# Relative energy: 17.9055468 kJ/mol                                   #
# Density:         1.318597233 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_267
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 24.386373882850503
_cell_length_b 11.096386861191933
_cell_length_c 9.608296814120271
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 75.008784175375425
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.319464568412071 0.646231219479679 0.240262811662180
H1_0 H -0.326028416116447 0.554733557261139 0.235800024020120
C1_0 C -0.322900500267832 0.715064687859122 0.123272895315605
C5_0 C -0.310464287971783 0.690696878772718 0.364976292554065
C2_0 C -0.316900248552063 0.840002192608340 0.135100550853910
N3_0 N -0.331708973445721 0.648212190944847 0.012631970450840
C4_0 C -0.305844665533091 0.816165094645119 0.378152854436004
N2_0 N -0.306740678421192 0.611757208329715 0.467937008256490
H2_0 H -0.317075066579170 0.896691158930468 0.043446279232556
C3_0 C -0.308877192895618 0.888300629392292 0.262470702404212
S1_0 S -0.349399024339288 0.704618465987319 -0.121861510116394
H4_0 H -0.299045765002970 0.852955396830051 0.477187644276045
H5_0 H -0.315456458360082 0.521388718587205 0.462259027625186
H6_0 H -0.311116695051304 0.642240676188961 0.570331069617227
H3_0 H -0.305059734973470 0.985719336894862 0.270957907954468
O1_0 O -0.321563906049975 0.817926217829999 -0.177432000328323
O2_0 O -0.342453477921279 0.605715508221108 -0.227747335726420
C6_0 C -0.423756903820048 0.732611426168766 -0.062460282718452
C7_0 C -0.442944516376173 0.839046865160434 0.012332153058036
C11_0 C -0.461982110276647 0.646123698951799 -0.086269761849497
H7_0 H -0.412828927236025 0.906780252999594 0.027781453719890
C8_0 C -0.501147416218436 0.857302386827469 0.065665018793113
C10_0 C -0.520122389001856 0.666618791838086 -0.034542731966207
H11_0 H -0.446068614460423 0.564681933578924 -0.146138098571548
H8_0 H -0.516561841855936 0.939602197477797 0.124423821846258
C9_0 C -0.539693208175145 0.771689160604446 0.042184257447370
H10_0 H -0.550202829721598 0.600595080962302 -0.054809136066725
H9_0 H -0.585026151638945 0.788059548100003 0.082407229246335
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            268                                                 #
# Energy:          -17753.9305699 kJ/mol                               #
# Relative energy: 18.0315907 kJ/mol                                   #
# Density:         1.487785222 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_268
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 13.207024344205879
_cell_length_b 9.125765332350776
_cell_length_c 9.235478194937304
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.910985647747609
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.311617889586693 0.416916540667408 -0.896959439734177
H1_0 H -0.264507655569142 0.326176013753513 -0.889984121679477
C1_0 C -0.318159363451807 0.485991232487402 -1.029716647091255
C5_0 C -0.361166715202774 0.461017636543570 -0.775780309102933
C2_0 C -0.382499042602924 0.607600070764121 -1.040487638071262
N3_0 N -0.259226063518869 0.421208169648066 -1.130356185414490
C4_0 C -0.425786646211939 0.582353965222115 -0.786840157824456
N2_0 N -0.345412690180383 0.385226633623673 -0.652231908115524
H2_0 H -0.393274394899331 0.660401438284049 -1.144622477698003
C3_0 C -0.434982998294076 0.653476471926750 -0.919111087654634
S1_0 S -0.251931664498797 0.472050038136632 -1.294701051780492
H4_0 H -0.470243418229272 0.613534266346623 -0.693982996301618
H5_0 H -0.360462999765869 0.434797974355804 -0.555645851988794
H6_0 H -0.297933825494976 0.296372936849232 -0.648268578786833
H3_0 H -0.485756125844927 0.747158326110285 -0.927736282977763
O1_0 O -0.201943816144768 0.350403239743176 -1.370443072868570
O2_0 O -0.349481840865041 0.518080797369088 -1.360535021552538
C6_0 C -0.167446674483546 0.624855894914103 -1.306377349286478
C7_0 C -0.188654533227689 0.757727019820079 -1.237808548907913
C11_0 C -0.081419895344764 0.610153781057133 -1.390927087412541
H7_0 H -0.254375565588804 0.769527115506893 -1.169655164935840
C8_0 C -0.123721699904247 0.876190727649097 -1.257306465908467
C10_0 C -0.016819948106318 0.729339620457589 -1.409623782021837
H11_0 H -0.066719272544362 0.505102880402936 -1.441308037845664
H8_0 H -0.139792914468132 0.979740294242144 -1.203860028775171
C9_0 C -0.038453500433156 0.862817351762651 -1.343657103808115
H10_0 H 0.050130544000759 0.718719983774441 -1.476278829087218
H9_0 H 0.011693268436423 0.956010375432015 -1.358497314798365
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            269                                                 #
# Energy:          -17753.8726851 kJ/mol                               #
# Relative energy: 18.0894755 kJ/mol                                   #
# Density:         1.493457603 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_269
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 8.835880299690215
_cell_length_b 9.213263214461016
_cell_length_c 27.239102932632424
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.416237385874420 0.088035566038648 0.656415566374697
H1_0 H 0.327191037799055 0.096249674542502 0.631756369503165
C1_0 C 0.484455190625845 -0.046313947487967 0.660200386970918
C5_0 C 0.460126094535542 0.209105254320537 0.681691653503442
C2_0 C 0.602743768000878 -0.059763937878559 0.694168595129506
N3_0 N 0.422074217056394 -0.145386507961669 0.629417622951289
C4_0 C 0.579337012617138 0.195872198892643 0.715343492626328
N2_0 N 0.386268615324445 0.334100340372800 0.672875299816289
H2_0 H 0.655154281040110 -0.164865858573720 0.699528746406282
C3_0 C 0.648058480371006 0.061609340686438 0.720886956135168
S1_0 S 0.477118956735479 -0.309509311135209 0.624477223294699
H4_0 H 0.611145593879298 0.289088813200185 0.737387511463957
H5_0 H 0.437018810047770 0.430409773431917 0.681496456464028
H6_0 H 0.297383933737788 0.338622324052543 0.648689988031468
H3_0 H 0.740392834541670 0.050639901425783 0.747081275651766
O1_0 O 0.526568231144239 -0.375872373807359 0.671027026467571
O2_0 O 0.352826111601387 -0.386526521492986 0.599512169737294
C6_0 C 0.634806516750613 -0.314987141938965 0.583493635890503
C7_0 C 0.621706388724294 -0.396424181932300 0.540551262991082
C11_0 C 0.770135576478994 -0.244141731182033 0.595051954774262
H7_0 H 0.514491111771540 -0.448791723960921 0.532691606609645
C8_0 C 0.745259364373103 -0.409554417736928 0.509003253707811
C10_0 C 0.892975574515780 -0.257838140375851 0.563304021065913
H11_0 H 0.780110833163983 -0.178775235670448 0.628108065984354
H8_0 H 0.735576311452095 -0.473644166328302 0.475525205919457
C9_0 C 0.881231192944009 -0.340860075183962 0.520587627814736
H10_0 H 0.998625575955722 -0.202651808139732 0.571975193568802
H9_0 H 0.977936435873909 -0.351136833730495 0.496118565713296
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            270                                                 #
# Energy:          -17753.8000157 kJ/mol                               #
# Relative energy: 18.1621449 kJ/mol                                   #
# Density:         1.455574708 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_270
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.646388417427602
_cell_length_b 9.539382710900448
_cell_length_c 22.674454002345026
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 98.886694793020794
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.421267648403715 0.616985963014589 0.692469457181737
H1_0 H -0.511489863021030 0.589140164057768 0.699056410937208
C1_0 C -0.343464065649860 0.511389682414803 0.677272475827821
C5_0 C -0.392123210794212 0.756380207390312 0.693143900443283
C2_0 C -0.228155590520113 0.551675778562143 0.659877309893516
N3_0 N -0.392648316695618 0.381582569013256 0.682615803987401
C4_0 C -0.277739445499365 0.797192118153731 0.674707872303131
N2_0 N -0.476521830550760 0.848431250199200 0.709270947847666
H2_0 H -0.161232684003872 0.472317925935982 0.650563176462205
C3_0 C -0.198387170957402 0.693742728344106 0.658556482845432
S1_0 S -0.331499025411500 0.242222034434700 0.661213859161958
H4_0 H -0.252859137795447 0.907581042784786 0.675690241021605
H5_0 H -0.534913840968131 0.821558771117214 0.739340001764008
H6_0 H -0.447562556957367 0.950537517905327 0.710516131878541
H3_0 H -0.107413328687289 0.723289349430019 0.646240926279228
O1_0 O -0.191884822077382 0.238030492100547 0.669381098396035
O2_0 O -0.391946653700198 0.126928515447973 0.689066274639096
C6_0 C -0.381203598277537 0.225545148401896 0.582439319374081
C7_0 C -0.324827675027511 0.118957681632089 0.553213244634378
C11_0 C -0.472460438339025 0.313832624208625 0.551049950855799
H7_0 H -0.253205861364070 0.051573692684916 0.578332051977250
C8_0 C -0.359671366001512 0.101663154356906 0.491942549836589
C10_0 C -0.506634757755690 0.295612202282577 0.489509888379085
H11_0 H -0.515237124316025 0.396469786438655 0.574426182006793
H8_0 H -0.315679391656959 0.019213200561518 0.468935476211105
C9_0 C -0.449985319491713 0.190247096545924 0.459976588539942
H10_0 H -0.577353354101500 0.364550009648607 0.464609089248492
H9_0 H -0.475754126821602 0.176708076835706 0.412004203841270
O2_1 O -0.684884814056356 0.573831978465358 0.676692398501268
S1_1 S -0.824258263290231 0.580829662996581 0.665167584295946
N3_1 N -0.893421682809993 0.438557440623891 0.678697565326224
O1_1 O -0.883668433881567 0.690117081736334 0.696961725712070
C6_1 C -0.864577438852946 0.619506795126480 0.587441413384923
C1_1 C -0.844600784111608 0.309040198884453 0.672837710596754
C7_1 C -0.817352358355069 0.533818408982059 0.545875535193387
C11_1 C -0.938935420200832 0.736574604754641 0.568753003758280
N1_1 N -0.923021902566002 0.203331771531695 0.687731450412522
C2_1 C -0.729955751648919 0.267214219984674 0.654855972495677
H7_1 H -0.759015924158021 0.443072816860806 0.560591680331615
C8_1 C -0.845994871863602 0.565279312610534 0.485425924896097
C10_1 C -0.967475029624415 0.766883147517603 0.507954882117280
H11_1 H -0.972252872962293 0.804668783513070 0.601526246723788
H1_1 H -1.011680240817956 0.231978912952665 0.696090453695558
C5_1 C -0.894619034414279 0.063710137314948 0.688078059857588
H2_1 H -0.661974072708505 0.345939149984026 0.646099363910797
C3_1 C -0.701777449587665 0.125083862420342 0.652232493438403
H8_1 H -0.809337679617697 0.499001356032327 0.452940849899771
C9_1 C -0.921048663205275 0.681477346869413 0.466328115695822
H10_1 H -1.025581963047690 0.858102182430420 0.493187435236724
C4_1 C -0.781803864803974 0.021999409227844 0.668491388189354
N2_1 N -0.978228515664257 -0.027419029825749 0.706031205588335
H3_1 H -0.611414126380553 0.094722236260601 0.639196661012613
H9_1 H -0.941410267797630 0.705807471684113 0.418986448995483
H4_1 H -0.757240858341093 -0.088456006125193 0.669081805793597
H5_1 H -0.947081769348127 -0.128692143786090 0.710366112644066
H6_1 H -1.035558274748666 0.003811326342732 0.735777506968180
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            271                                                 #
# Energy:          -17753.7930452 kJ/mol                               #
# Relative energy: 18.1691154 kJ/mol                                   #
# Density:         1.411293729 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_271
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.259594840786505
_cell_length_b 9.184907705736588
_cell_length_c 31.053121617380906
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 84.923024421021552
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.001883719861659 0.050431300075175 -0.431459851004161
H1_0 H -0.052457654346449 0.005621578002363 -0.403637231051408
C1_0 C 0.164667816389850 0.017654881477041 -0.441441137437109
C5_0 C -0.087624055021767 0.140962952121237 -0.454935763479874
C2_0 C 0.246182850771874 0.098443575859380 -0.475191670539277
N3_0 N 0.220800892401775 -0.089539350962562 -0.417138720963719
C4_0 C -0.006346518717438 0.219780506973436 -0.488895922915172
N2_0 N -0.249843794682225 0.150936269748503 -0.443887406264781
H2_0 H 0.374985720834574 0.082383538861184 -0.483689998993307
C3_0 C 0.159906548324227 0.197996859482282 -0.497944226077170
S1_0 S 0.389517901952734 -0.169062657570316 -0.431342870347566
H4_0 H -0.075480673712191 0.291473125445297 -0.508173919838720
H5_0 H -0.308388194942573 0.064600108542063 -0.428598718907733
H6_0 H -0.313808374549661 0.192079413469116 -0.467907225364568
H3_0 H 0.225595476015661 0.257922010492155 -0.524280328129139
O1_0 O 0.410095534636224 -0.206190243858948 -0.477743081810933
O2_0 O 0.530882687807177 -0.095486374517620 -0.415194480591667
C6_0 C 0.363843649304426 -0.336721978036064 -0.402999419302351
C7_0 C 0.403540616825080 -0.347697693013500 -0.360360472350009
C11_0 C 0.307318334398207 -0.457146654150605 -0.424680757146906
H7_0 H 0.450445906477453 -0.253601663330441 -0.344278041039837
C8_0 C 0.384616227568357 -0.480950397838376 -0.339068547047239
C10_0 C 0.288954613059479 -0.589894004365848 -0.403102038837704
H11_0 H 0.280646496044897 -0.446917005271465 -0.458230175876904
H8_0 H 0.415143286474066 -0.490902135540161 -0.305825716512836
C9_0 C 0.327210797436000 -0.601551740271881 -0.360385206898400
H10_0 H 0.246290188595405 -0.684483495944060 -0.419884527828470
H9_0 H 0.312962017375643 -0.705296354420545 -0.343674055461252
O2_1 O -0.125083708530233 0.030478723711855 -0.342219589850667
S1_1 S -0.169277065091202 0.100381022028497 -0.299965282001987
N3_1 N -0.093743603292237 0.256064828312882 -0.293303870227052
O1_1 O -0.125966359215306 0.011144714722145 -0.263285183694780
C6_1 C -0.384243910708686 0.115769256821591 -0.293628781256499
C1_1 C -0.111780814313031 0.367827854474248 -0.321389115948811
C7_1 C -0.478261648801437 0.032418954169551 -0.319423230429848
C11_1 C -0.454670554443614 0.205670414371518 -0.260798808829109
N1_1 N -0.044445570901610 0.495781962764298 -0.308528917055625
C2_1 C -0.188812687896782 0.370608013972093 -0.359683860855503
H7_1 H -0.420961712919006 -0.032537325832125 -0.345793221874970
C8_1 C -0.647179345014300 0.037214608316316 -0.311641280960747
C10_1 C -0.623144937121514 0.209537214040089 -0.253353015241812
H11_1 H -0.378449611604668 0.272240115065465 -0.241770595742983
H1_1 H 0.015004479667037 0.492941419389001 -0.280573252347841
C5_1 C -0.050803750529210 0.625377183129342 -0.329630966358211
H2_1 H -0.242776198271599 0.272875565012624 -0.371739750423622
C3_1 C -0.195345472755151 0.501476529015779 -0.382291647294577
H8_1 H -0.722052941720571 -0.024318405324251 -0.332400565957028
C9_1 C -0.718801659900895 0.124815142428146 -0.278548122516528
H10_1 H -0.680741135274662 0.280715049393535 -0.228536268799937
C4_1 C -0.128111284626572 0.629234302934647 -0.368107230886055
N2_1 N 0.017905364969621 0.742244006834937 -0.312291862588855
H3_1 H -0.257575765952985 0.502803225037202 -0.411804800128197
H9_1 H -0.850288680984914 0.132076878954017 -0.273542986823630
H4_1 H -0.135394184020057 0.731445988148658 -0.385374446937769
H5_1 H 0.047160400656990 0.740671552438261 -0.281075456137955
H6_1 H -0.007846015710970 0.841697762612188 -0.324448728286188
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            272                                                 #
# Energy:          -17753.7758590 kJ/mol                               #
# Relative energy: 18.1863016 kJ/mol                                   #
# Density:         1.344514839 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_272
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 18.224960416870161
_cell_length_b 8.784594735167788
_cell_length_c 17.849657085141402
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 59.532454443261102
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.608123627496312 0.910724148515972 -0.719762530806545
H1_0 H -0.553365614356585 0.915145357386549 -0.715383167397312
C1_0 C -0.634359952287080 1.043994085937846 -0.739856438809936
C5_0 C -0.650373825707854 0.775314316320288 -0.701262927558487
C2_0 C -0.713887991749566 1.040693953270150 -0.734455828645601
N3_0 N -0.576781265677855 1.158681637772384 -0.763530832243465
C4_0 C -0.728152894253292 0.770181805533764 -0.699388576800520
N2_0 N -0.615742654737951 0.654848476676128 -0.683103202841843
H2_0 H -0.739755972039411 1.144206913460184 -0.744732937846124
C3_0 C -0.758882654097108 0.904181296854235 -0.714572844816217
S1_0 S -0.587768828711558 1.312638770427843 -0.805054204800928
H4_0 H -0.762254644956274 0.663058845236681 -0.686037501856575
H5_0 H -0.637629343447655 0.551899009983106 -0.689682742338281
H6_0 H -0.552056251710039 0.656751787620408 -0.702795268662414
H3_0 H -0.819392188716932 0.901812251978705 -0.713002873449331
O1_0 O -0.671521164107023 1.385287741312377 -0.753625598131594
O2_0 O -0.515144502507935 1.409032222979776 -0.821361953938510
C6_0 C -0.571957734895348 1.264232807462492 -0.908982003185343
C7_0 C -0.641046004239305 1.244145378726868 -0.921379598403884
C11_0 C -0.488431790627113 1.239002363104106 -0.976586834598614
H7_0 H -0.705568278784734 1.267367369167780 -0.869193290596929
C8_0 C -0.625993063211930 1.196012940003493 -1.002497937137371
C10_0 C -0.474204892411220 1.193341748516921 -1.057512088205737
H11_0 H -0.435553723975414 1.256124960348399 -0.965559110703374
H8_0 H -0.679893372720989 1.177742338297583 -1.011750130473228
C9_0 C -0.543070246083762 1.171037271164870 -1.070153606325647
H10_0 H -0.409275807144909 1.174737292758806 -1.110425994810717
H9_0 H -0.532207606174199 1.134567357688141 -1.133180756767950
H3_1 H -0.685317813030461 0.900122017764463 -0.550857246096383
C3_1 C -0.745548510985281 0.901236879490791 -0.489662596326836
C2_1 C -0.793336625858363 1.035009384442121 -0.464724728124765
C4_1 C -0.772173975551659 0.769968818105053 -0.439545450509832
C1_1 C -0.869706362088969 1.039540602100623 -0.384607170772419
H2_1 H -0.771617233118604 1.134912905625920 -0.505935343744942
C5_1 C -0.849038654758300 0.775010930297542 -0.359862753446254
H4_1 H -0.736281171696927 0.664405629357649 -0.460485172640676
N1_1 N -0.892676378345913 0.908977652263674 -0.335221491610233
N3_1 N -0.927238342724529 1.154233458398707 -0.346822161371123
N2_1 N -0.881864793736979 0.655119895524641 -0.305058281151142
H1_1 H -0.946392731305715 0.914094790592370 -0.273374508812726
S1_1 S -0.912278497555472 1.315202419115842 -0.393886935510713
H5_1 H -0.859829135783356 0.551760737044870 -0.334048164193626
H6_1 H -0.944936059578803 0.656468346987296 -0.257235352582329
O1_1 O -0.828248136838794 1.382752995817353 -0.422648373013319
O2_1 O -0.984850623993435 1.410167444911461 -0.333391892486207
C6_1 C -0.923362788893440 1.292062089226508 -0.486713300691315
C7_1 C -0.862892016378487 1.352338489827225 -0.566903850047979
C11_1 C -0.996253791905372 1.218584325775712 -0.475678635656659
H7_1 H -0.806358230356384 1.408077589036153 -0.574172200850693
C8_1 C -0.876421329725966 1.339959379082656 -0.636945001942820
C10_1 C -1.008732468454380 1.206148842124919 -0.546142834984327
H11_1 H -1.042538171530817 1.171883122675082 -0.412621092544967
H8_1 H -0.829557609395510 1.387276296442546 -0.699604320412378
C9_1 C -0.948984348701289 1.267273606451222 -0.626685984281637
H10_1 H -1.065534860493125 1.149132272143111 -0.537501462345247
H9_1 H -0.958848755312121 1.260086868156670 -0.681839182286376
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            273                                                 #
# Energy:          -17753.4768051 kJ/mol                               #
# Relative energy: 18.4853555 kJ/mol                                   #
# Density:         1.463289369 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_273
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 11.747810715176252
_cell_length_b 13.358159612588683
_cell_length_c 14.421658764621931
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 1.023370167963653 0.870758602876033 0.578834495511368
H1_0 H 0.970777992276729 0.873373876774253 0.635466687294637
C1_0 C 1.139276628590392 0.864884193213808 0.595162858113972
C5_0 C 0.973773248526965 0.867327531901468 0.493133898694215
C2_0 C 1.209677016764854 0.857121549338205 0.516912678361786
N3_0 N 1.166638229179541 0.866154856783601 0.686275810129270
C4_0 C 1.044619019178211 0.861285940091008 0.415156932363865
N2_0 N 0.859227444164001 0.870743242611359 0.488096790096109
H2_0 H 1.301041300588252 0.851950642245539 0.526073465995951
C3_0 C 1.161268929376952 0.855875117601927 0.428767481326033
S1_0 S 1.292907820379640 0.841654767522049 0.718792470408976
H4_0 H 1.006453813979193 0.859020793523528 0.346703903609268
H5_0 H 0.813410550519877 0.863340702106860 0.547682733683934
H6_0 H 0.824246036730509 0.844801825927810 0.428066391292460
H3_0 H 1.216455091606564 0.848922429658378 0.368448925008454
O1_0 O 1.294593640160951 0.850012794868696 0.820609549398722
O2_0 O 1.336567807220602 0.745863033880744 0.683236283050410
C6_0 C 1.384148662792542 0.938985179351218 0.678272886699492
C7_0 C 1.347384079664115 1.037885571075043 0.689234523649861
C11_0 C 1.491116891989789 0.916807272845419 0.641767907941125
H7_0 H 1.263146375097647 1.053571898118333 0.717219345850443
C8_0 C 1.420214058626488 1.115492633857742 0.664448368643695
C10_0 C 1.563051446530339 0.995440598699446 0.616572582951291
H11_0 H 1.518274685889614 0.839400837762897 0.634292327093779
H8_0 H 1.393096671599125 1.192506387914182 0.674760298868627
C9_0 C 1.527988515077143 1.094246004260981 0.628400429997391
H10_0 H 1.647074030488096 0.978805131874396 0.588916617631283
H9_0 H 1.584626494460303 1.155792689401864 0.610484521503766
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            274                                                 #
# Energy:          -17753.1623105 kJ/mol                               #
# Relative energy: 18.7998500 kJ/mol                                   #
# Density:         1.428215126 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_274
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.510705702725017
_cell_length_b 10.503078803803882
_cell_length_c 23.533858706143597
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 80.523816668157281
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.011219401971760 0.651927334726866 -0.056424600375056
H1_0 H -0.044577928685254 0.744877065631888 -0.048269092459346
C1_0 C -0.109790765913101 0.566787461173404 -0.071079887805726
C5_0 C 0.128678809652610 0.624259093526760 -0.056064521490004
C2_0 C -0.060453693805373 0.444752032518239 -0.088155092247444
N3_0 N -0.242740368607618 0.617108796302894 -0.065509933028154
C4_0 C 0.179671152839292 0.504143939593371 -0.075367997916340
N2_0 N 0.212094893811326 0.715927037635864 -0.038668395402330
H2_0 H -0.135551635455473 0.372698602455678 -0.096841797589787
C3_0 C 0.083634715328702 0.416561491787772 -0.090940956220140
S1_0 S -0.374793624760624 0.544703704753523 -0.083682572213554
H4_0 H 0.290621434459846 0.481185033383078 -0.074801527798603
H5_0 H 0.169136280145285 0.781257481180405 -0.008612097322037
H6_0 H 0.313538692934952 0.687409198003412 -0.036277577170455
H3_0 H 0.119753764388271 0.320826160227514 -0.103708911999129
O1_0 O -0.378023242005177 0.406290628407806 -0.074584195500508
O2_0 O -0.501434898441788 0.613547959918774 -0.055515904828311
C6_0 C -0.368867257123303 0.565597649061791 -0.159619677966810
C7_0 C -0.278804077416347 0.654798799015211 -0.190890786789430
C11_0 C -0.461955427468546 0.491902813829657 -0.186339960675279
H7_0 H -0.205105202546815 0.709956232312464 -0.169959968065980
C8_0 C -0.282785714689965 0.670878505320762 -0.249520280307055
C10_0 C -0.465719089352899 0.509367461445985 -0.244761013970128
H11_0 H -0.529466327111105 0.420824324989597 -0.161594665393705
H8_0 H -0.210878641942070 0.738808317825713 -0.274237490806357
C9_0 C -0.376195164964787 0.598976191355388 -0.276369390814004
H10_0 H -0.537089662831279 0.451601932589127 -0.265918300462459
H9_0 H -0.377256973960985 0.610534654965298 -0.322268993628899
O2_1 O -0.059995604381062 0.915644432899201 -0.046567481027757
S1_1 S -0.048702279963010 1.028158337872337 -0.084486887423238
N3_1 N -0.189173768763612 1.113148150702279 -0.075589259142671
O1_1 O 0.069830793107486 1.114439893309694 -0.080177111479929
C6_1 C -0.013481115229536 0.966304113097322 -0.156200486300680
C1_1 C -0.319919157714095 1.061594890501047 -0.076318809910075
C7_1 C 0.091772196494810 0.872463445973632 -0.167420766767897
C11_1 C -0.082249631822703 1.012930531661434 -0.199825796233350
N1_1 N -0.430187408727869 1.146810078492904 -0.061014654303028
C2_1 C -0.356288167646829 0.938436250389979 -0.091493801806229
H7_1 H 0.145774397133495 0.838175215519130 -0.133028386129835
C8_1 C 0.128079501494192 0.824932019025784 -0.223098582252684
C10_1 C -0.045349287559458 0.964280198361929 -0.255470293031538
H11_1 H -0.163446407751648 1.086292697114692 -0.190205456687498
H1_1 H -0.403090733748518 1.240555217557559 -0.055686746021810
C5_1 C -0.571018239812035 1.118219145022471 -0.058623155035506
H2_1 H -0.274374267792732 0.866470560973322 -0.101323937326729
C3_1 C -0.498813245135100 0.908903713468420 -0.092060045208345
H8_1 H 0.211502118828506 0.753236544596353 -0.232224624454081
C9_1 C 0.059306330740877 0.870430663862489 -0.267040283376791
H10_1 H -0.097584890889025 1.000254143937024 -0.290081441013232
C4_1 C -0.607117756068035 0.996263290674663 -0.075647852740340
N2_1 N -0.668780992415283 1.209593605996382 -0.041788025405131
H3_1 H -0.525652928478894 0.813074365910948 -0.104138817678465
H9_1 H 0.088119060422336 0.833465871757603 -0.310555848334744
H4_1 H -0.718852957805539 0.973253848894355 -0.074055650942738
H5_1 H -0.649823899835542 1.278561961051452 -0.013406659721762
H6_1 H -0.771926080084631 1.179705562034187 -0.037696118597925
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            275                                                 #
# Energy:          -17752.7768687 kJ/mol                               #
# Relative energy: 19.1852918 kJ/mol                                   #
# Density:         1.413353038 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'2_rank_275
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 23.211745864398008
_cell_length_b 9.520590965994446
_cell_length_c 10.661618471670415
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 96.013610248105593
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.055759862780450 0.957315821116538 -0.863295012327141
H1_0 H -0.047181207416250 0.929015669089819 -0.769953612458067
C1_0 C -0.067717947277372 0.850834878992327 -0.950344514224969
C5_0 C -0.059588256748082 1.097457478445992 -0.890925756458651
C2_0 C -0.085635849900874 0.890894441164600 -1.074764178252964
N3_0 N -0.060918278953710 0.720061967128752 -0.900108162739287
C4_0 C -0.079897301511852 1.137325178940620 -1.014437029875500
N2_0 N -0.045030879467402 1.191031013141083 -0.798166031433077
H2_0 H -0.092469619988505 0.811983486802655 -1.148039380053005
C3_0 C -0.092052450619554 1.032987996969980 -1.103979440128113
S1_0 S -0.082504279463551 0.585834338034256 -0.981853684025549
H4_0 H -0.082636393910999 1.248386134180950 -1.037368617858813
H5_0 H -0.015770825922606 1.166344626151806 -0.722813392452087
H6_0 H -0.045512437368092 1.293465385837725 -0.826675202912309
H3_0 H -0.104897472525918 1.061450102911826 -1.201742352916174
O1_0 O -0.054563314025095 0.567624943972987 -1.098280415180088
O2_0 O -0.077570092754163 0.465993021611394 -0.895344831922303
C6_0 C -0.158077884976530 0.609512810435840 -1.029340121839334
C7_0 C -0.181551563825367 0.560265708587433 -1.147074661253177
C11_0 C -0.192794708851665 0.674675356652598 -0.947110888831171
H7_0 H -0.153602429197929 0.509579165451495 -1.209331765929925
C8_0 C -0.240635647656336 0.578021609594880 -1.183208790380146
C10_0 C -0.251569720286900 0.693186624841027 -0.984735466183958
H11_0 H -0.173871711958445 0.711295214862888 -0.855172398315942
H8_0 H -0.259424149698269 0.539478560509281 -1.274691839803356
C9_0 C -0.275440641910169 0.645398791850779 -1.102690495161111
H10_0 H -0.279235083322400 0.743069936186189 -0.921455292399282
H9_0 H -0.321184312969178 0.662298993905709 -1.131761315290803
H9_1 H -0.202183101188218 1.232116463788031 -0.880926220166901
C9_1 C -0.239002769450715 1.295972012875738 -0.860342761732372
C8_1 C -0.287835508595819 1.305944143426560 -0.948140853276388
C10_1 C -0.236803972264048 1.369676430530358 -0.746629672498301
C7_1 C -0.334536723760154 1.389710073782666 -0.922998118406459
H8_1 H -0.289573170544772 1.249889963689578 -1.037434177182040
C11_1 C -0.283037312463652 1.454539308678001 -0.720718551075985
H10_1 H -0.198769908089417 1.362100333835385 -0.678050597132388
C6_1 C -0.331746000006232 1.463185546648428 -0.809347410087597
H7_1 H -0.372441438302204 1.399312001362567 -0.991450217263889
H11_1 H -0.281327276732667 1.514813534721249 -0.633650282123784
S1_1 S -0.389167277898342 1.579218340203608 -0.781292196748594
N3_1 N -0.389358198090105 1.595730801051888 -0.633309839956541
O1_1 O -0.372379919665328 1.718703186188783 -0.825493766524729
O2_1 O -0.443036752257453 1.523185525212440 -0.848546205872075
C1_1 C -0.411114795288503 1.496264970844408 -0.560970468919172
N1_1 N -0.413293049013243 1.539426754611028 -0.438393776854841
C2_1 C -0.432909937105264 1.361928869861100 -0.592713871895724
H1_1 H -0.397830894051293 1.639182375123450 -0.415271610526646
C5_1 C -0.439896117067533 1.467938393455263 -0.350086839986783
H2_1 H -0.429964714553298 1.321845122261158 -0.686920701118169
C3_1 C -0.460456476765002 1.286687441569532 -0.504309686984159
C4_1 C -0.465147933854725 1.338232774397563 -0.383878162274245
N2_1 N -0.439932239079359 1.526515198452778 -0.233928428370836
H3_1 H -0.479809578574874 1.185151139891334 -0.530051881707567
H4_1 H -0.488121858913922 1.281215171628659 -0.316571716400600
H5_1 H -0.423863241922187 1.625645329122529 -0.221747481584093
H6_1 H -0.474433993547883 1.501772885818569 -0.186035330772491
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            276                                                 #
# Energy:          -17752.4203518 kJ/mol                               #
# Relative energy: 19.5418088 kJ/mol                                   #
# Density:         1.368348092 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_276
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 12.458732532612522
_cell_length_b 10.511945485233271
_cell_length_c 9.250729458559908
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.777601792127584
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.352095905287091 0.411517014974269 0.690095483322682
H1_0 H -0.324639077374687 0.318243955870678 0.695379940619835
C1_0 C -0.348951926383715 0.471327807619126 0.557967013979853
C5_0 C -0.379690710136273 0.468703920223242 0.815223629678854
C2_0 C -0.381624537475254 0.598741124909091 0.551276025817156
N3_0 N -0.311598647650577 0.393954775614351 0.453784589088668
C4_0 C -0.407656226083643 0.597902410962874 0.810275353051992
N2_0 N -0.379408841825612 0.397203844586408 0.936078087566901
H2_0 H -0.383436010240998 0.647360923122511 0.447886236566344
C3_0 C -0.409035794723567 0.660138991821097 0.678048626618778
S1_0 S -0.279920284160480 0.441899563854569 0.298959013524406
H4_0 H -0.429978500750000 0.644455137670526 0.909140165393572
H5_0 H -0.380714252227889 0.443360622626408 1.032988666393454
H6_0 H -0.347854757719473 0.307131720388302 0.938724311799787
H3_0 H -0.430872650958678 0.760398295872421 0.673194422166893
O1_0 O -0.262479497013704 0.326151929789389 0.213276850645330
O2_0 O -0.354921879403744 0.533348939192859 0.227842041388370
C6_0 C -0.151263538935289 0.517689464500954 0.315151515481438
C7_0 C -0.075051530785424 0.485679123997337 0.215435425126684
C11_0 C -0.128408141051626 0.608737624055871 0.422471244812778
H7_0 H -0.094055678058599 0.413630747812698 0.133961402044174
C8_0 C 0.025053930387695 0.545449597208403 0.223514611386462
C10_0 C -0.028079212348608 0.667411227295023 0.429640550179943
H11_0 H -0.187449249172112 0.633101219299347 0.500701547902878
H8_0 H 0.085144984181969 0.519447041169759 0.146974435294843
C9_0 C 0.048698018741703 0.636272081816030 0.330352771696957
H10_0 H -0.009585073797584 0.736741886312321 0.514765589375452
H9_0 H 0.126734862485737 0.682752345709947 0.336715591575825
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            277                                                 #
# Energy:          -17751.9611042 kJ/mol                               #
# Relative energy: 20.0010564 kJ/mol                                   #
# Density:         1.403531716 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_277
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.989508460854939
_cell_length_b 10.847059822816639
_cell_length_c 9.757771140929547
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 68.384736284339724
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.828326404203483 0.596123521580549 0.951774954746672
H1_0 H -0.818464193252904 0.689829842657458 0.936172328374961
C1_0 C -0.832815198092584 0.524705269464998 0.836881571653655
C5_0 C -0.845181218361100 0.553566644772064 1.089872459959797
C2_0 C -0.858149277058460 0.399264464015615 0.866571354744658
N3_0 N -0.811027924984490 0.590413449844499 0.711209878885699
C4_0 C -0.867550957232635 0.427291734033686 1.118142384158588
N2_0 N -0.837175845795057 0.634914562251967 1.189147005999924
H2_0 H -0.868352230934438 0.340740521780783 0.781969546807569
C3_0 C -0.874753827724910 0.352881705994474 1.006185883335241
S1_0 S -0.815882120796227 0.534399603406629 0.562924577166127
H4_0 H -0.882368065823969 0.392422701659343 1.227815259444414
H5_0 H -0.828988729647878 0.728075919435215 1.170750926465952
H6_0 H -0.861378422440157 0.608814045078561 1.296421406499328
H3_0 H -0.894481447604872 0.255097955987266 1.027635871893881
O1_0 O -0.907263026018954 0.439557521289433 0.582904596255524
O2_0 O -0.824339102473725 0.642214390964633 0.474839810130086
C6_0 C -0.674330622777331 0.464329188631347 0.460060325879448
C7_0 C -0.614291219706189 0.498822677203307 0.313259468537324
C11_0 C -0.628655498598114 0.371189453673047 0.523789478016052
H7_0 H -0.650795929149941 0.571695272771982 0.265641500698929
C8_0 C -0.508469347815990 0.438287997124921 0.229044499567590
C10_0 C -0.523119495165948 0.311446370984811 0.438538803735155
H11_0 H -0.674253121903579 0.345450961874198 0.638706517494055
H8_0 H -0.460685220339071 0.465985332769189 0.114942941863926
C9_0 C -0.463590012049297 0.343907025207973 0.291035043721973
H10_0 H -0.486991596822149 0.239557459817194 0.488179283258244
H9_0 H -0.381594612587186 0.296123337822525 0.225457583628772
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            278                                                 #
# Energy:          -17751.9342764 kJ/mol                               #
# Relative energy: 20.0278842 kJ/mol                                   #
# Density:         1.400974054 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_278
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'I b a 2'
_symmetry_Int_Tables_number 45
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,-y+1/2,z+1/2
7 x,-y,z+1/2
8 -x,y,z+1/2
_cell_length_a 24.100288528266603
_cell_length_b 10.685657467879089
_cell_length_c 9.179001029585926
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.075591506369716 -0.848184689615784 0.538222790234274
H1_0 H 0.089436758595496 -0.940227485854148 0.537563140310920
C1_0 C 0.078708887920026 -0.785495133107680 0.669278332843194
C5_0 C 0.063043134160103 -0.793526912971101 0.407866701386088
C2_0 C 0.066822094925296 -0.657180311465445 0.667429887405603
N3_0 N 0.094291099396056 -0.860458627540630 0.781429608625018
C4_0 C 0.055341101927483 -0.663185894550434 0.404485469235665
N2_0 N 0.059175436454498 -0.866959887296720 0.289746659392547
H2_0 H 0.065689057737837 -0.606636292648510 0.769676114436484
C3_0 C 0.057352612747705 -0.597496061514700 0.534431956095095
S1_0 S 0.115233373198759 -0.807440110608359 0.934511541619606
H4_0 H 0.047026646220521 -0.618628103330624 0.300472781195994
H5_0 H 0.059200842021197 -0.823536957864155 0.191037002630544
H6_0 H 0.071685594944413 -0.959128860663906 0.291580618438942
H3_0 H 0.051747573107768 -0.496309552237088 0.532866921839399
O1_0 O 0.078072458980002 -0.714809749956264 1.002230254414066
O2_0 O 0.125991573006773 -0.919021716613012 1.024157096889721
C6_0 C 0.181103265315714 -0.735205434348478 0.905266375068761
C7_0 C 0.185211731591917 -0.618967633836652 0.835411009598992
C11_0 C 0.228757642202405 -0.800086481517753 0.947244984293354
H7_0 H 0.148437324286855 -0.565701957361910 0.807262047026996
C8_0 C 0.237484260814237 -0.571892417373012 0.801241974160671
C10_0 C 0.280888558241356 -0.749918564486399 0.916364223595139
H11_0 H 0.224658858772098 -0.889220169704848 1.002963386094700
H8_0 H 0.240819640240741 -0.482891291540715 0.744209883271961
C9_0 C 0.285385283335824 -0.636983491734917 0.841060328186418
H10_0 H 0.317947431515959 -0.800640654240269 0.950036411640389
H9_0 H 0.325835606656175 -0.598892720884768 0.812907770069454
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            279                                                 #
# Energy:          -17751.7413622 kJ/mol                               #
# Relative energy: 20.2207984 kJ/mol                                   #
# Density:         1.380740325 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_279
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 23.673850906168084
_cell_length_b 10.902855734309234
_cell_length_c 9.292398347465120
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.927448788636244 0.356134460066037 0.847469519326244
H1_0 H -0.917668824926853 0.448167462824262 0.839208679507873
C1_0 C -0.921178815759007 0.284746547662679 0.725655152615540
C5_0 C -0.940204498125147 0.311842039365327 0.981003044600533
C2_0 C -0.927685334543568 0.157989772067400 0.742913533148040
N3_0 N -0.909346011872173 0.351392324428145 0.606081447193874
C4_0 C -0.944420331169927 0.184409169431135 0.999125874819357
N2_0 N -0.948468995764836 0.393414265259943 1.087860712308772
H2_0 H -0.926505836424591 0.099579361809456 0.648777104122025
C3_0 C -0.938134702944320 0.109811034646973 0.879446224659580
S1_0 S -0.890229183009570 0.291828371809030 0.456641720657309
H4_0 H -0.953921786510406 0.148534119300235 1.105394208313232
H5_0 H -0.935435064301244 0.483449771119403 1.077094057077140
H6_0 H -0.943952488986831 0.360787264307455 1.189803470240916
H3_0 H -0.941764571719514 0.010664900633550 0.891288324243292
O1_0 O -0.924870666239881 0.188613785827735 0.407544504441812
O2_0 O -0.886761341306377 0.396050416536042 0.355905748249482
C6_0 C -0.819986806639325 0.236733855936367 0.481495809834539
C7_0 C -0.774536652009346 0.310833986032301 0.441546892154957
C11_0 C -0.810900035058074 0.123046235867205 0.547719408827378
H7_0 H -0.782526765624014 0.397804166534854 0.388249708454721
C8_0 C -0.719554747925551 0.272090908421466 0.470738709121974
C10_0 C -0.755894992588342 0.087107227150447 0.580067744829349
H11_0 H -0.846070539417902 0.063161302722306 0.573713228901426
H8_0 H -0.684003917566222 0.329170735313247 0.438295880438263
C9_0 C -0.710228913534323 0.161412119068990 0.542389591171843
H10_0 H -0.748667853026026 -0.000104096578011 0.634005673145357
H9_0 H -0.667598045868281 0.132363250272987 0.569656303010668
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            280                                                 #
# Energy:          -17751.4402699 kJ/mol                               #
# Relative energy: 20.5218907 kJ/mol                                   #
# Density:         1.398887894 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_280
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 22.908843521537811
_cell_length_b 5.353585696845570
_cell_length_c 9.651352310943626
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.447644682433421 0.218095211775016 0.113043959009764
H1_0 H 0.473144554212518 0.063371571607605 0.096902266427026
C1_0 C 0.428817051108178 0.348919571094663 -0.001885849273507
C5_0 C 0.438232573836076 0.286332075965113 0.247611897435090
C2_0 C 0.397681456545730 0.570370209998386 0.022989564186483
N3_0 N 0.444099429075146 0.236813781730004 -0.122297197340164
C4_0 C 0.405779822118289 0.504634316993457 0.272441508067944
N2_0 N 0.459219280039985 0.138277540191574 0.347314234872092
H2_0 H 0.384972224539101 0.686585669640181 -0.063882473546798
C3_0 C 0.386860556803663 0.642521926579623 0.159542393585661
S1_0 S 0.428366959607359 0.342591196561043 -0.271944017740147
H4_0 H 0.398293026066845 0.564109714535724 0.378535237827242
H5_0 H 0.491071461244303 0.008367807230854 0.327946939764308
H6_0 H 0.457595798142569 0.198911460972962 0.447831377554478
H3_0 H 0.363051964443245 0.815364054821922 0.178512486839213
O1_0 O 0.428417757014081 0.614682905543529 -0.283814279369242
O2_0 O 0.468013766161717 0.208595289559799 -0.366734437583142
C6_0 C 0.356163502760523 0.245145817212050 -0.317811419803604
C7_0 C 0.308542070404835 0.389215524820765 -0.274755497906967
C11_0 C 0.348129833206989 0.036203680602633 -0.402456504771533
H7_0 H 0.315295990776565 0.554284579015165 -0.211180369187408
C8_0 C 0.252566306501973 0.323939637288139 -0.318078499593204
C10_0 C 0.291991187488557 -0.024558966571965 -0.447279625567013
H11_0 H 0.385494647452730 -0.076376122244098 -0.432257140631505
H8_0 H 0.215286027898845 0.435154334733122 -0.285422797364229
C9_0 C 0.244317278759688 0.119648877639020 -0.405872423641409
H10_0 H 0.285619188213633 -0.185114920943528 -0.514936925556653
H9_0 H 0.200697979425218 0.075516440880950 -0.443520771592779
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            281                                                 #
# Energy:          -17750.7471400 kJ/mol                               #
# Relative energy: 21.2150205 kJ/mol                                   #
# Density:         1.462580114 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_281
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 19.904916960668331
_cell_length_b 8.863348388084935
_cell_length_c 15.993728960112831
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 53.365310334391367
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.626270153451246 1.122081930886251 -0.420446606140409
H1_0 H 0.573200090937777 1.174638732721793 -0.404444773309007
C1_0 C 0.648854025391962 1.155530332869712 -0.356061661333703
C5_0 C 0.665403104555700 1.018964894052278 -0.499380928319226
C2_0 C 0.718579034945902 1.078826832812919 -0.375304128604990
N3_0 N 0.599340965972934 1.260184377255643 -0.283929136569117
C4_0 C 0.734058617245055 0.940323509701997 -0.517614049017640
N2_0 N 0.634679955318386 1.000193066178284 -0.554423306831062
H2_0 H 0.739288099684389 1.104880595429367 -0.327956325725540
C3_0 C 0.759123224203618 0.972553971881812 -0.454826825465533
S1_0 S 0.589207018596087 1.292586763252603 -0.180157468463320
H4_0 H 0.766607169825724 0.858467704006501 -0.580337605860297
H5_0 H 0.649483937056591 0.905840959454742 -0.599272341780983
H6_0 H 0.581374746119991 1.055466553306122 -0.530906969493736
H3_0 H 0.812154261414792 0.912160287780472 -0.467472995703845
O1_0 O 0.512266335993776 1.218750488403584 -0.091058764713625
O2_0 O 0.663077594498738 1.264055601666543 -0.181523726941661
C6_0 C 0.570803022047449 1.489859705734467 -0.168580468985731
C7_0 C 0.637937055760432 1.586747865267715 -0.203794241110490
C11_0 C 0.491926035549083 1.545067623225029 -0.131727628364487
H7_0 H 0.698845891718215 1.539816067932025 -0.233431557552118
C8_0 C 0.626168347103058 1.741996953504504 -0.202426230916273
C10_0 C 0.480844340617164 1.700398355833926 -0.130649814461292
H11_0 H 0.440865744286483 1.467398856402094 -0.106883537275206
H8_0 H 0.678667589802139 1.817407758072434 -0.230079253656564
C9_0 C 0.547667673402159 1.798690872685449 -0.166099241679342
H10_0 H 0.420008292349429 1.745105564729192 -0.103629473121932
H9_0 H 0.538624644832852 1.919986687248019 -0.165852334634993
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            282                                                 #
# Energy:          -17750.4701224 kJ/mol                               #
# Relative energy: 21.4920382 kJ/mol                                   #
# Density:         1.372399267 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_282
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 17.096980610341738
_cell_length_b 8.469111832465545
_cell_length_c 17.128138270629105
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 103.351017362837680
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.353121322868412 0.599221174137698 -0.706075956593757
H1_0 H 0.299990114519453 0.611287893776752 -0.749812263898103
C1_0 C 0.375662042438425 0.724189828930210 -0.654349279324914
C5_0 C 0.394912386474279 0.461831124077432 -0.704435025479176
C2_0 C 0.448692093021218 0.708893343160143 -0.597240833653066
N3_0 N 0.321515995072858 0.844341021536765 -0.667184148674196
C4_0 C 0.468160168675923 0.446345719136626 -0.647873893442580
N2_0 N 0.363869736812224 0.349686853055173 -0.759369909473381
H2_0 H 0.469828545256376 0.803370000442619 -0.555173716342858
C3_0 C 0.493678327532587 0.571339118779983 -0.595765378401589
S1_0 S 0.341864799230453 1.014089098212546 -0.626806119441836
H4_0 H 0.502340360821177 0.337719331676536 -0.645078205367601
H5_0 H 0.303172516396505 0.349876829467013 -0.784765778751083
H6_0 H 0.386429036677498 0.239838172704733 -0.745294480312800
H3_0 H 0.550232834719174 0.560737962567616 -0.551139555819247
O1_0 O 0.424723493114996 1.065914827644689 -0.621821356775346
O2_0 O 0.279268910905130 1.120098462677796 -0.671719528121370
C6_0 C 0.325537868543143 1.012487935615313 -0.527740699877574
C7_0 C 0.247198376168168 1.034334265106702 -0.518022280421310
C11_0 C 0.390212341122533 0.999254646236237 -0.461488177306030
H7_0 H 0.197707696504503 1.046764554899376 -0.570488448039204
C8_0 C 0.234488732080980 1.047179025532532 -0.440941190204858
C10_0 C 0.376691459520785 1.012693799434366 -0.384478335315366
H11_0 H 0.451144230583911 0.982383819790001 -0.468574719415551
H8_0 H 0.174157891051055 1.069459915717184 -0.432796442436238
C9_0 C 0.299178210144306 1.038208003058184 -0.374168926166629
H10_0 H 0.427811598585641 1.007263175674770 -0.333025623137481
H9_0 H 0.289640667264175 1.055103641439162 -0.314076251588488
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            283                                                 #
# Energy:          -17750.2483771 kJ/mol                               #
# Relative energy: 21.7137835 kJ/mol                                   #
# Density:         1.417838615 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_283
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 23.622158437536676
_cell_length_b 9.604501766918975
_cell_length_c 10.594355148410004
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 103.652021489958045
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.191851566635877 0.216634605710775 -0.622442685243488
H1_0 H -0.199822198261275 0.189092119488279 -0.718887961844812
C1_0 C -0.177173959556989 0.110689937760589 -0.532307667644931
C5_0 C -0.191776038930548 0.354853163948171 -0.592114730983784
C2_0 C -0.158215373604527 0.149403842463348 -0.401661711838475
N3_0 N -0.184704989195898 -0.017764778789516 -0.586948666006940
C4_0 C -0.172623244378355 0.393630938183352 -0.461289114031889
N2_0 N -0.208459778676449 0.447677727614775 -0.689140830981942
H2_0 H -0.148359645445212 0.069050537168997 -0.328140694036820
C3_0 C -0.155876612181849 0.290088771745458 -0.368792154706736
S1_0 S -0.167303749661006 -0.158829904930793 -0.509208104801146
H4_0 H -0.173691181474886 0.502845380809051 -0.435758764149697
H5_0 H -0.210000522840981 0.548714343905460 -0.659837698916063
H6_0 H -0.238630205740689 0.421458098333075 -0.772114820577146
H3_0 H -0.142043410101528 0.318963334872037 -0.266818447004162
O1_0 O -0.171620503829902 -0.159442634637192 -0.373171488854696
O2_0 O -0.200168423544348 -0.268189458618245 -0.592160412130538
C6_0 C -0.092257855002766 -0.193316768383145 -0.503601033819210
C7_0 C -0.065816267467768 -0.302534494770015 -0.423591966144719
C11_0 C -0.062046707101819 -0.120758089444736 -0.580999343265368
H7_0 H -0.089668812318110 -0.355966095823613 -0.361772826934297
C8_0 C -0.009084324823388 -0.341192222931859 -0.424030827753509
C10_0 C -0.004893929100532 -0.159544706191556 -0.579375440083325
H11_0 H -0.082799864028194 -0.034233764947037 -0.640574259936046
H8_0 H 0.011468758920999 -0.427502165762896 -0.363703631428892
C9_0 C 0.021388139791851 -0.270153771667571 -0.502236661818824
H10_0 H 0.019523596237480 -0.102355277009060 -0.637610920613390
H9_0 H 0.065654276865786 -0.300948493444804 -0.502899498786065
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            284                                                 #
# Energy:          -17750.1883602 kJ/mol                               #
# Relative energy: 21.7738004 kJ/mol                                   #
# Density:         1.420912253 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_284
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.945900953752702
_cell_length_b 12.266987855692411
_cell_length_c 10.628233856560913
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.630860549503112
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.028681035850032 0.174295777660081 0.892134123171637
H1_0 H 0.021119638530746 0.246327634164648 0.921153040442207
C1_0 C 0.015775370454211 0.137320766126222 0.773966744406598
C5_0 C -0.123498875332494 0.119889456446702 0.973625162379492
C2_0 C -0.044760715985119 0.038338689374179 0.734185086858932
N3_0 N 0.112968592571929 0.206290784515932 0.713015945530453
C4_0 C -0.185104015331739 0.021404244847639 0.934251336131009
N2_0 N -0.153521082931295 0.166423571943691 1.087834247245842
H2_0 H -0.015495601621812 0.006511529039671 0.641238455331747
C3_0 C -0.144402465367025 -0.017647967024617 0.814884680748640
S1_0 S 0.205834091361535 0.169387521339804 0.588682195877560
H4_0 H -0.257906655995185 -0.025121175521060 0.998482264407098
H5_0 H -0.213657213201746 0.120768629017124 1.151424490606024
H6_0 H -0.073136544819693 0.214404116126165 1.125224088068700
H3_0 H -0.188480853502766 -0.095608844261510 0.784449303176172
O1_0 O 0.108769468789696 0.138544563440299 0.484833353045503
O2_0 O 0.313182341148843 0.256304307786363 0.559124248056828
C6_0 C 0.306055641655334 0.049141424322930 0.628435179510563
C7_0 C 0.306377216754966 -0.041731866919725 0.549491331366747
C11_0 C 0.384659773579625 0.049031777833266 0.739550351078769
H7_0 H 0.243289280415292 -0.040159893632833 0.464213808210452
C8_0 C 0.388829930277216 -0.133651579817356 0.581200013087806
C10_0 C 0.465602451214715 -0.043561073440706 0.770689891079527
H11_0 H 0.380978041612379 0.120052942283119 0.801157486805015
H8_0 H 0.391879905230820 -0.204024280938706 0.518853162003500
C9_0 C 0.468591855125405 -0.134482900358337 0.691280932692942
H10_0 H 0.527264487445666 -0.045318326563039 0.856775654385443
H9_0 H 0.534249343565876 -0.205302440452680 0.716178378650438
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            285                                                 #
# Energy:          -17750.0717588 kJ/mol                               #
# Relative energy: 21.8904018 kJ/mol                                   #
# Density:         1.359671783 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_285
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 10.554061763351520
_cell_length_b 9.309265180051005
_cell_length_c 24.790191617498785
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.910852650394418 0.728479637436143 0.173453930280957
H1_0 H -0.817308777257207 0.729691393358006 0.160552309031640
C1_0 C -0.973164046782470 0.598624326000515 0.171733411026074
C5_0 C -0.965058798097719 0.856442746323232 0.186965729552690
C2_0 C -1.100763780197639 0.598084515866539 0.187080407040149
N3_0 N -0.897078263582771 0.490401475147082 0.154038055736150
C4_0 C -1.093953208455758 0.856936910335173 0.201074040951483
N2_0 N -0.891740169566079 0.974097879936066 0.185885565892522
H2_0 H -1.151803568077592 0.497123612405734 0.187851914418557
C3_0 C -1.159013509659316 0.727675069808760 0.201030959535004
S1_0 S -0.944414490655734 0.332823136427121 0.140374632864823
H4_0 H -1.138374838324735 0.957707979661149 0.212344496159172
H5_0 H -0.800746449107118 0.972911363966517 0.171496102579968
H6_0 H -0.933805994241290 1.071740781695649 0.190150939250326
H3_0 H -1.259311329020148 0.727492997686390 0.211410573097393
O1_0 O -0.828571147775184 0.247306611718258 0.131870035197766
O2_0 O -1.033231094305508 0.269374126461043 0.179480268720552
C6_0 C -1.021572736862639 0.333615402461566 0.076061931614353
C7_0 C -0.990843157988415 0.224938017099015 0.039471759397420
C11_0 C -1.111571421642005 0.438207756347323 0.063039451212945
H7_0 H -0.919375413517908 0.145881300938715 0.050155559155302
C8_0 C -1.050935503033334 0.221184799865584 -0.010634154555007
C10_0 C -1.170737981339267 0.433361105982971 0.012853677633862
H11_0 H -1.134649350106209 0.523665216385380 0.091265644982886
H8_0 H -1.025768070993709 0.137751748715649 -0.039563716216709
C9_0 C -1.140957005488503 0.325035558076931 -0.023990618741610
H10_0 H -1.239320380853636 0.516208969019050 0.002364878262367
H9_0 H -1.187686810519280 0.322181836584176 -0.063054399423779
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            286                                                 #
# Energy:          -17749.9091635 kJ/mol                               #
# Relative energy: 22.0529971 kJ/mol                                   #
# Density:         1.36665695 g/cm^3                                   #
#                                                                      #
########################################################################
data_vi_Z'1_rank_286
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.428475080466686
_cell_length_b 8.930756410153291
_cell_length_c 13.012059781105920
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.797787728654754
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.926368604755839 0.935016079821706 0.869138898973656
H1_0 H -0.996846740057029 0.940080593928549 0.813985279244755
C1_0 C -0.861176084331152 1.064679788875180 0.891216005978933
C5_0 C -0.909407692065464 0.801341824808564 0.917583361158670
C2_0 C -0.773425652426503 1.058167945685204 0.971216496935124
N3_0 N -0.892606991057683 1.182280948642200 0.829964891047007
C4_0 C -0.824144632507109 0.795244888402980 0.999361600328914
N2_0 N -0.977143184341215 0.682525986684891 0.883968805735996
H2_0 H -0.721482754716600 1.157999668359199 0.992405172523218
C3_0 C -0.757792977718456 0.924453550117107 1.024546613694186
S1_0 S -0.803644286746853 1.327644074783074 0.825453646187264
H4_0 H -0.811257700084101 0.689911969917416 1.039637368513393
H5_0 H -1.014377416258240 0.684626927614149 0.811436133080459
H6_0 H -0.943560671939145 0.580764970241038 0.905482562122068
H3_0 H -0.691248845636504 0.922213267111513 1.087905669315355
O1_0 O -0.865436720557354 1.431292125384164 0.753712651184121
O2_0 O -0.772710879333351 1.395305816545320 0.924793551125390
C6_0 C -0.657950752118894 1.269444571261533 0.763356557852817
C7_0 C -0.539520768666928 1.295371475618435 0.807609439829670
C11_0 C -0.666550039472719 1.198269974538106 0.667955342241489
H7_0 H -0.535452549862707 1.350143516097345 0.881931148639210
C8_0 C -0.427668413288438 1.251604815552500 0.754934485739743
C10_0 C -0.554459719612644 1.153784598107515 0.616915704280458
H11_0 H -0.759348437325736 1.178639690171854 0.633576260405875
H8_0 H -0.334475443478014 1.273604582271340 0.787988901484341
C9_0 C -0.434971884852081 1.180232257784339 0.660023202836023
H10_0 H -0.561847433331623 1.098028247240554 0.542891948456780
H9_0 H -0.347916080329024 1.143766644101609 0.619985003135017
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            287                                                 #
# Energy:          -17749.8579446 kJ/mol                               #
# Relative energy: 22.1042159 kJ/mol                                   #
# Density:         1.391157074 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_287
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -x,y+1/2,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 10.808605323221949
_cell_length_b 23.968437925038920
_cell_length_c 9.188898264760219
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N 0.406528716291484 0.068992951693927 0.826382218259863
H1_0 H 0.314539610927763 0.081535478886510 0.823371665073843
C1_0 C 0.465456590184988 0.073735038465548 0.958737741549611
C5_0 C 0.463754763317451 0.057007453366546 0.697975187954779
C2_0 C 0.593163844540449 0.063327035052344 0.961137479533512
N3_0 N 0.387216179602677 0.088617432853953 1.067672364746696
C4_0 C 0.591884841412874 0.047791682293391 0.699372249665021
N2_0 N 0.393360071163034 0.055154774186102 0.576793571409896
H2_0 H 0.641682168708041 0.065293249805303 1.064269419831645
C3_0 C 0.654139236856923 0.051130260390238 0.831260318161595
S1_0 S 0.432881902101027 0.114976490197131 1.217298730254077
H4_0 H 0.638570339057208 0.038233702071255 0.597751451562837
H5_0 H 0.437988703419518 0.058633815856615 0.479657638036563
H6_0 H 0.304083434788414 0.069915233627274 0.577608864975938
H3_0 H 0.753889317023793 0.044585896494238 0.833144320781836
O1_0 O 0.322835973663829 0.117092916843123 1.311659367917400
O2_0 O 0.540889575021160 0.087841462447021 1.284435858475270
C6_0 C 0.471298411873686 0.186145080520955 1.180173752921629
C7_0 C 0.564866972673217 0.199485675151587 1.080711770347217
C11_0 C 0.402918139512600 0.228011822953063 1.248298804947332
H7_0 H 0.618641698669018 0.166885949831500 1.028059162816698
C8_0 C 0.586426150354267 0.255287403784176 1.047193787145141
C10_0 C 0.426750066344903 0.283780370405494 1.215246477231615
H11_0 H 0.332270175781203 0.216530560916821 1.326806037613893
H8_0 H 0.655916747969757 0.266099818422511 0.966359350329244
C9_0 C 0.517785144651956 0.297455968785812 1.113949341109761
H10_0 H 0.372728914504941 0.316317089591025 1.267992670959849
H9_0 H 0.535234489227333 0.340820584463367 1.085604012405742
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            288                                                 #
# Energy:          -17749.4098500 kJ/mol                               #
# Relative energy: 22.5523106 kJ/mol                                   #
# Density:         1.408867331 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_288
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 13.501278417083245
_cell_length_b 7.370855525042532
_cell_length_c 13.400856990068473
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 118.200474555515115
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.547225445662056 0.124369903573926 -0.191277439955297
H1_0 H -0.586113053575063 0.115486804991259 -0.141358009274157
C1_0 C -0.431777360020933 0.107261246050108 -0.138418516765841
C5_0 C -0.613630058871094 0.150482117408868 -0.304734990394547
C2_0 C -0.380260679971131 0.116455124140190 -0.208075085611548
N3_0 N -0.386598884704953 0.086072767710336 -0.025252500567118
C4_0 C -0.562748005038833 0.154045386749111 -0.374479390954245
N2_0 N -0.726064126736921 0.169618235429779 -0.343742093651135
H2_0 H -0.289830774625093 0.104255742530415 -0.170282374299775
C3_0 C -0.446416135642816 0.138599823372165 -0.324273537927586
S1_0 S -0.262565109776574 0.024633956535643 0.058256080645787
H4_0 H -0.614273930341656 0.172375434938828 -0.465092058359162
H5_0 H -0.751855797771698 0.180621370765214 -0.283718776818183
H6_0 H -0.765600070257088 0.253423192042091 -0.412483195104050
H3_0 H -0.405819921903406 0.146626319265512 -0.377701247635663
O1_0 O -0.269771920913835 -0.107355244171938 0.137294710613587
O2_0 O -0.194075064045020 -0.037929079492285 0.005723757133849
C6_0 C -0.194085722068616 0.220524034840069 0.139471404621711
C7_0 C -0.152243631284503 0.220137014879278 0.256605450183797
C11_0 C -0.181117681580261 0.371818711012190 0.083629582664684
H7_0 H -0.163798410442269 0.101529205638293 0.298235760150233
C8_0 C -0.096216537272986 0.373558058578916 0.318942023178452
C10_0 C -0.125459098054887 0.524102129648505 0.146630889457947
H11_0 H -0.214888230110426 0.371795453343785 -0.008026073945486
H8_0 H -0.063605953422398 0.374827897908247 0.410363000443041
C9_0 C -0.082947145737383 0.524977335310941 0.264137895760405
H10_0 H -0.115774109080849 0.643785888914904 0.104585339663125
H9_0 H -0.038940137108321 0.644290383961053 0.312711258051236
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            289                                                 #
# Energy:          -17748.5988418 kJ/mol                               #
# Relative energy: 23.3633188 kJ/mol                                   #
# Density:         1.411879499 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_289
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 12.151946426881018
_cell_length_b 10.286085539255740
_cell_length_c 9.589767906627168
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.929710546977418
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.115791196764968 0.905336545695195 0.119291093939406
H1_0 H -0.113872147205699 0.804669420988360 0.116162194328751
C1_0 C -0.149484339055276 0.967815659779336 -0.009767100994791
C5_0 C -0.100508034981165 0.964232221020045 0.249292191722646
C2_0 C -0.169888571247821 1.101831585808881 -0.005426528071757
N3_0 N -0.154816424111150 0.887565969599930 -0.123117088541365
C4_0 C -0.121546961971051 1.097694046927652 0.253854570610359
N2_0 N -0.065029161801870 0.889623662544275 0.366532785910117
H2_0 H -0.197367036623701 1.153708868327025 -0.104762025427682
C3_0 C -0.156596229437196 1.163949187415403 0.126188375411471
S1_0 S -0.219330704331463 0.916667381532989 -0.281050006453781
H4_0 H -0.109695983040322 1.146096231399626 0.356498592480624
H5_0 H -0.081794387791002 0.923999139168141 0.459782941363339
H6_0 H -0.076124195861520 0.790718605062040 0.358275193462561
H3_0 H -0.174171629202173 1.267692243974609 0.129270454038405
O1_0 O -0.258726131972133 1.049801069458304 -0.314049937450600
O2_0 O -0.147571941717436 0.864407071917850 -0.375767478062512
C6_0 C -0.340479634386018 0.813573327756557 -0.312626859131396
C7_0 C -0.429761036415156 0.849074243995340 -0.422584910641816
C11_0 C -0.342207487097218 0.695994694938781 -0.240381647408351
H7_0 H -0.426105146058115 0.941161007658580 -0.476909497984078
C8_0 C -0.521320466464642 0.765627746701174 -0.462188105382719
C10_0 C -0.433028375954345 0.611870960005016 -0.282722665653937
H11_0 H -0.274121513082577 0.671340606581171 -0.151695420078894
H8_0 H -0.590966109395097 0.793937867387002 -0.547718980300814
C9_0 C -0.522305528752917 0.646269853768107 -0.393076721741116
H10_0 H -0.434451097047997 0.518932333903775 -0.228707478844048
H9_0 H -0.593131352830184 0.580382441996325 -0.424658777278129
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            290                                                 #
# Energy:          -17748.4361880 kJ/mol                               #
# Relative energy: 23.5259726 kJ/mol                                   #
# Density:         1.400758243 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_290
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -x,y+1/2,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 9.588837817184894
_cell_length_b 23.041927032702901
_cell_length_c 10.700425420752392
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.038819339005547 0.558120391652749 0.345298895052550
H1_0 H -0.066881214635918 0.549940645353074 0.254184537349069
C1_0 C -0.144491014808646 0.571754524728716 0.428136931271531
C5_0 C 0.100072350408437 0.559329873756525 0.373742431810953
C2_0 C -0.104876148455666 0.589714973129375 0.547952668536243
N3_0 N -0.273651648480782 0.564439889076264 0.378656571097886
C4_0 C 0.139776657098518 0.578602339224828 0.492953549270223
N2_0 N 0.192466136649189 0.543578969405279 0.285050552129875
H2_0 H -0.185110106488026 0.598021927877980 0.616781965358326
C3_0 C 0.036288460516276 0.593350178625622 0.577691664480437
S1_0 S -0.413648408048830 0.582124110625467 0.448590771985574
H4_0 H 0.249718188685512 0.579111578632601 0.517047069801578
H5_0 H 0.293919232722474 0.542299471307710 0.314172869985053
H6_0 H 0.166063252153056 0.513623662962882 0.218501378501789
H3_0 H 0.065775931971422 0.606644493239332 0.671658271499044
O1_0 O -0.525263287045934 0.552474105819679 0.379866572141496
O2_0 O -0.414207456868063 0.574475671721891 0.584795944047579
C6_0 C -0.443035401516897 0.657991261977620 0.424086159409239
C7_0 C -0.391342325575742 0.685778815172007 0.318039083591256
C11_0 C -0.527972612980533 0.687621320201820 0.509055778197829
H7_0 H -0.323226254694589 0.662472640306462 0.254230626050969
C8_0 C -0.427086185005921 0.743505094634136 0.295681059934277
C10_0 C -0.561871992529685 0.745501516042865 0.486356576890739
H11_0 H -0.566093399981823 0.665293700364226 0.591955479809840
H8_0 H -0.387641140768613 0.765193599245209 0.212592424707815
C9_0 C -0.512517964450189 0.773344964159565 0.379262738271971
H10_0 H -0.626112579949953 0.769232558006809 0.552852877389226
H9_0 H -0.539979438815762 0.818490220362947 0.362154633086521
#END
 
########################################################################
#                                                                      #
# Structure prediction using Avant-garde Materials Simulation Software #
# GRACE                                                                #
# Calculations by:                                                     #
# Stephen Chan, John Kendrick and Frank Leusen                         #
#                                                                      #
# Rank:            291                                                 #
# Energy:          -17747.3979870 kJ/mol                               #
# Relative energy: 24.5641736 kJ/mol                                   #
# Density:         1.414922194 g/cm^3                                  #
#                                                                      #
########################################################################
data_vi_Z'1_rank_291
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 12.536928358744534
_cell_length_b 10.564081754257236
_cell_length_c 17.672319104794823
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_0 N -0.324820637956052 0.393558783077749 0.520754480192633
H1_0 H -0.251715442827392 0.420015355628886 0.498166624898922
C1_0 C -0.364123594450601 0.277809887468314 0.498000913897162
C5_0 C -0.377747374366387 0.475636407000920 0.566987844079945
C2_0 C -0.464359230639583 0.242004467219509 0.525830984144873
N3_0 N -0.296239418480278 0.214276669314322 0.451476660252236
C4_0 C -0.476924683782700 0.439430398640458 0.595970479732021
N2_0 N -0.328726734778547 0.587345150263088 0.582856304781399
H2_0 H -0.498469516181887 0.151164773876839 0.510780763010263
C3_0 C -0.518782358425177 0.323139503281107 0.574431476003570
S1_0 S -0.335769788095130 0.091218587337412 0.406766593925471
H4_0 H -0.521072003302046 0.503496754550609 0.632363261138614
H5_0 H -0.281725792814452 0.626725952872099 0.541631165989886
H6_0 H -0.372771528444008 0.650850554358412 0.612526999419906
H3_0 H -0.597467678645153 0.295744604547901 0.594673562922343
O1_0 O -0.250907240451167 0.055948569009000 0.354393867656864
O2_0 O -0.371183583856981 -0.011259260512840 0.458086590263886
C6_0 C -0.448805595098761 0.139330879010284 0.352374370909079
C7_0 C -0.438091669402167 0.246648974088327 0.306579754197143
C11_0 C -0.544403801126451 0.071783669263196 0.355396330057132
H7_0 H -0.363708258827115 0.299969403974691 0.306282400025580
C8_0 C -0.524437303689543 0.285620216549214 0.262743595994278
C10_0 C -0.630015165104889 0.110927300812904 0.310481708352616
H11_0 H -0.551765185873390 -0.009469280444499 0.392890874400115
H8_0 H -0.517182558624347 0.369240536365761 0.227121744377896
C9_0 C -0.620014384416393 0.217501085858576 0.264336813477439
H10_0 H -0.704322122726865 0.057630976764537 0.311342066718792
H9_0 H -0.686426977989172 0.246700399500187 0.228877671232834
#END

#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            1
# Energy:          -5561.6327925 kJ/mol
# Relative energy: 0.0000000 kJ/mol
# Density:         0.7799236767 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_1
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.192585498194259
_cell_length_b 12.766486253287377
_cell_length_c 8.109989999351825
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 59.898541152704560
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -1.008760866397760 0.445122516428342 0.724496217488925
H1_0 H -0.755736256280132 0.421932366732209 0.593929541491106
H2_0 H -0.975349196572630 0.526794104748610 0.755173939112834
H3_0 H -1.234684527198651 0.442789669744927 0.692912724547415
C2_0 C -1.085347399539131 0.372664596893421 0.890363201552105
H4_0 H -1.338956995037980 0.397874723112190 1.019285545104232
H5_0 H -0.863530067955336 0.380879318679434 0.924476509542559
C3_0 C -1.119560909330265 0.257739768366221 0.848918905327793
H6_0 H -1.166129158457324 0.206807022078641 0.967935057447236
H7_0 H -1.349487318673506 0.245846926758363 0.822302810910650
H8_0 H -0.867595791385536 0.230562292353445 0.721700062690442
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            2
# Energy:          -5561.5179534 kJ/mol
# Relative energy: 0.1148391 kJ/mol
# Density:         0.7781672767 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_2
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 4.162860184828951
_cell_length_b 8.424525249978078
_cell_length_c 10.732508054449212
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.215786918471574 0.388699345642823 0.887660016003712
H1_0 H -0.038866602238752 0.423004433477850 0.887505983837579
H2_0 H 0.355981728574419 0.496052667172668 0.867143016437823
H3_0 H 0.277172740970319 0.350531588497487 0.982428654227731
C2_0 C 0.281924587184267 0.258398939382043 0.792009330757972
H4_0 H 0.140146789600993 0.152132995893149 0.815232797176930
H5_0 H 0.535135997545285 0.221658695246219 0.798335327259484
C3_0 C 0.207393863158752 0.310267659363025 0.658696729855949
H6_0 H -0.046247738792905 0.344059209478474 0.648658702679626
H7_0 H 0.352894059404613 0.413624698525989 0.632004014633381
H8_0 H 0.255916724480127 0.215576081614168 0.591080496178746
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            3
# Energy:          -5561.4762281 kJ/mol
# Relative energy: 0.1565644 kJ/mol
# Density:         0.7778549653 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_3
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.164648031158020
_cell_length_b 10.743885194998384
_cell_length_c 9.262666108882071
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 114.697617084285440
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.277833398740043 0.158665651070553 0.439419956329378
H1_0 H -0.240650745921501 0.091479201717667 0.534295265385610
H2_0 H -0.056612673634904 0.147591984930890 0.405238448637871
H3_0 H -0.519972297838990 0.132419653623989 0.335910546292040
C2_0 C -0.301306457181910 0.292118104879229 0.491085906195365
H4_0 H -0.060010067467466 0.315098515534829 0.597303786874259
H5_0 H -0.519161427946036 0.299155187839630 0.528434580359218
C3_0 C -0.354812217558902 0.387339183210016 0.360493185996684
H6_0 H -0.596337454976190 0.367646664350611 0.253343073439656
H7_0 H -0.376872843959675 0.482328695280348 0.398822770822048
H8_0 H -0.132917381373115 0.385871889876942 0.325683982014110
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            4
# Energy:          -5561.4591440 kJ/mol
# Relative energy: 0.1736486 kJ/mol
# Density:         0.7792848098 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.635332804127257
_cell_length_b 7.689655956524693
_cell_length_c 11.199234488117815
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 109.688082939159003
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.861385784839133 0.911773152795576 -0.197209013389673
H1_0 H -0.795131757507444 0.962203061898341 -0.275914236281025
H2_0 H -0.902239851318658 1.023967875508901 -0.144243974064484
H3_0 H -1.080255572912175 0.842932399363631 -0.238200487817794
C2_0 C -0.615586773016584 0.792124911362923 -0.111129115588499
H4_0 H -0.396680584957453 0.862551739154305 -0.075573657405879
H5_0 H -0.575896297687176 0.682756831410801 -0.167101799122755
C3_0 C -0.697995466163583 0.722100403167766 0.000925308330467
H6_0 H -0.515702389357430 0.639020184869092 0.062398666346814
H7_0 H -0.734906634841669 0.828656622164469 0.059545659114695
H8_0 H -0.909574676406592 0.644828987358047 -0.031381697524309
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            5
# Energy:          -5561.4336190 kJ/mol
# Relative energy: 0.1991735 kJ/mol
# Density:         0.778349498 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_5
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 12.774044643291639
_cell_length_b 7.013083277796889
_cell_length_c 4.200484368764358
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.742461577272129 0.150811466557474 0.613680461374561
H1_0 H -0.793106708364692 0.032227966682401 0.540877695989023
H2_0 H -0.769052064042739 0.278983135073790 0.486772535366668
H3_0 H -0.755395871205130 0.175808071071787 0.868925915951001
C2_0 C -0.627327044414878 0.109775019555038 0.542842438296099
H4_0 H -0.618094512995416 0.076894555751125 0.288285868210548
H5_0 H -0.602611329312363 -0.019918117815749 0.669965456827096
C3_0 C -0.555313658423232 0.275269572469526 0.632428328119166
H6_0 H -0.559130180015191 0.305769448314352 0.888713028317177
H7_0 H -0.473293840504492 0.244702351052041 0.574105128652419
H8_0 H -0.577631304707087 0.406372591755546 0.506342841396242
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            6
# Energy:          -5561.4308208 kJ/mol
# Relative energy: 0.2019717 kJ/mol
# Density:         0.7766475582 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_6
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.161966193554421
_cell_length_b 8.440028489281612
_cell_length_c 10.737485249016821
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.067069585288095
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.715417023544542 0.861011139627275 -0.887580084173641
H1_0 H -0.772844836723315 0.899015609774957 -0.982347231403676
H2_0 H -0.857680274125979 0.754365254932049 -0.866641144568022
H3_0 H -0.461164701565594 0.826000346837609 -0.887779857734764
C2_0 C -0.782997436098522 0.991544936040124 -0.792106830593469
H4_0 H -1.035756559566621 1.028860556055957 -0.797980158498526
H5_0 H -0.639157244788528 1.097087330601590 -0.815794013001530
C3_0 C -0.713163531132974 0.939920035739707 -0.658879979754060
H6_0 H -0.762722566922007 1.034726747287427 -0.591341201607346
H7_0 H -0.860526397134290 0.837135503197273 -0.631833562278942
H8_0 H -0.460176094803793 0.905575904051380 -0.649139987439581
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            7
# Energy:          -5561.4079699 kJ/mol
# Relative energy: 0.2248226 kJ/mol
# Density:         0.7748700335 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_7
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.204936907386798
_cell_length_b 7.027404343520012
_cell_length_c 12.795696205210508
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.432571682564259
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.788451981906729 0.224212723785994 -0.555001392511895
H1_0 H -1.044197846139142 0.192120151113715 -0.557549687661433
H2_0 H -0.719751749011301 0.254659723587297 -0.473425474458681
H3_0 H -0.663671828970566 0.094057063203770 -0.578194388225299
C2_0 C -0.710419445520382 0.390267328101136 -0.627092936015376
H4_0 H -0.455624991701561 0.424482647343845 -0.618724637618459
H5_0 H -0.837431672217143 0.518616134896559 -0.601879310344032
C3_0 C -0.793251132065808 0.349324271134563 -0.741838834037028
H6_0 H -0.731836499287164 0.469135204136452 -0.792476937920324
H7_0 H -0.665451848459563 0.223272506724205 -0.769442405447190
H8_0 H -1.048746309031413 0.321618196775213 -0.753643571178554
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            8
# Energy:          -5561.3477475 kJ/mol
# Relative energy: 0.2850450 kJ/mol
# Density:         0.7752441628 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_8
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 7.007584577821995
_cell_length_b 4.185756211820918
_cell_length_c 13.198656405941625
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 77.393016291495485
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.730996562536594 0.267617504122781 0.738381643911293
H1_0 H -0.865616803647181 0.134485034225727 0.770725101478635
H2_0 H -0.763811413761935 0.522855312575684 0.751787487038827
H3_0 H -0.622102240302527 0.202076372599945 0.783157040331571
C2_0 C -0.658189541641934 0.196439626702108 0.622848231624116
H4_0 H -0.619672198156313 -0.058104962397022 0.612482719629958
H5_0 H -0.521429208553326 0.327863748992225 0.592874041673351
C3_0 C -0.808254667268857 0.279885291757018 0.558637509457470
H6_0 H -0.754798063218841 0.221172641861540 0.476302549764957
H7_0 H -0.945510735798358 0.148539584099774 0.586265106996487
H8_0 H -0.843794070562319 0.535818989072441 0.563675538974144
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            9
# Energy:          -5561.3289421 kJ/mol
# Relative energy: 0.3038504 kJ/mol
# Density:         0.7780154599 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_9
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 10.740396338803917
_cell_length_b 8.401463456139346
_cell_length_c 4.172035265009951
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.658284537229090 0.058215807309243 0.417734925269918
H1_0 H -0.591513070194508 -0.036684189119354 0.473269805651156
H2_0 H -0.632292203999462 0.162750947573441 0.561215976334514
H3_0 H -0.646157685962339 0.090669068306285 0.164546965981640
C2_0 C -0.792189320329056 0.007498715494872 0.486993537995922
H4_0 H -0.800462087160941 -0.028178443770264 0.739832103863891
H5_0 H -0.814777467706877 -0.099841178145431 0.347099052790170
C3_0 C -0.886849652851948 0.138127780109737 0.412769507615181
H6_0 H -0.982214894390704 0.100211219536654 0.467728598121075
H7_0 H -0.867705576622217 0.246206941026151 0.552572100749630
H8_0 H -0.884048368794856 0.171663417635799 0.158321399726901
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            10
# Energy:          -5561.2794064 kJ/mol
# Relative energy: 0.3533861 kJ/mol
# Density:         0.7702482435 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_10
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 4.208352153056984
_cell_length_b 7.058280886793689
_cell_length_c 12.801761150377637
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.292771539652994 1.099970461710390 1.242012779384233
H1_0 H 0.227336649076994 1.219568472796594 1.292359181843696
H2_0 H 0.547093163523435 1.072336340137498 1.253993902782592
H3_0 H 0.162516040534206 0.974737358077698 1.269724506668908
C2_0 C 0.219606119813543 1.140181556767110 1.127231459764645
H4_0 H 0.348517983012781 1.267898040382565 1.101969117132079
H5_0 H -0.034226333743857 1.174312932833070 1.118591697894945
C3_0 C 0.303924196626348 0.974569036365085 1.055508004717111
H6_0 H 0.559307066034624 0.942827370454719 1.058485465393193
H7_0 H 0.177131120914768 0.845073212496474 1.078601834885597
H8_0 H 0.242982733757559 1.004502692233140 0.973826005404682
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            11
# Energy:          -5561.2419337 kJ/mol
# Relative energy: 0.3908588 kJ/mol
# Density:         0.771971831 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_11
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 4.174006719819404
_cell_length_b 5.908661514952766
_cell_length_c 7.952278565318406
_cell_angle_alpha 99.153489081479961
_cell_angle_beta 95.446714438392945
_cell_angle_gamma 99.148278060630261
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.126769980782169 0.981879185979107 0.757543384689915
H1_0 H 0.284893735928920 0.880950145715990 0.685623296973084
H2_0 H -0.090120643318284 0.984331564323524 0.668597576933626
H3_0 H 0.045374398598491 0.886460738553072 0.857959651549353
C2_0 C 0.306850099655934 1.228555286592310 0.832418365514272
H4_0 H 0.517868687445771 1.220176766723790 0.923896371790507
H5_0 H 0.146481594512412 1.324001327178999 0.907653288477374
C3_0 C 0.422114353614931 1.364774717061227 0.694789334510553
H6_0 H 0.583205323472018 1.273966293899050 0.617331430076557
H7_0 H 0.214360378776639 1.385973373770062 0.606601662919687
H8_0 H 0.558295325657870 1.539118797839645 0.751077147485639
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            12
# Energy:          -5561.2250153 kJ/mol
# Relative energy: 0.4077772 kJ/mol
# Density:         0.7682481232 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_12
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.925821382608567
_cell_length_b 8.081391632065092
_cell_length_c 8.146316249008981
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 77.760140318622049
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.598303944273049 0.721985181039530 -0.425298004564712
H1_0 H -0.567212705094555 0.657786070158206 -0.313210102363409
H2_0 H -0.430127332912283 0.759936886841974 -0.500441324252349
H3_0 H -0.672723234054585 0.631333714308123 -0.499300931698131
C2_0 C -0.759686327921679 0.869571521321033 -0.376479069405632
H4_0 H -0.779779024263001 0.936012315925237 -0.490495112142115
H5_0 H -0.679748815863309 0.958643725775608 -0.303842314145137
C3_0 C -0.997111354577335 0.819299677368445 -0.275032094993056
H6_0 H -0.982511882037621 0.756011099077832 -0.158375800494812
H7_0 H -1.110693516237638 0.926587114848248 -0.240550810238161
H8_0 H -1.083695945203843 0.733639124965873 -0.346441240478442
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            13
# Energy:          -5561.2236437 kJ/mol
# Relative energy: 0.4091488 kJ/mol
# Density:         0.7658701092 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_13
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.571657157119908
_cell_length_b 4.194261600272215
_cell_length_c 13.230748516501221
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 126.487002286328234
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.808293362863867 0.797212555638775 0.154924501361581
H1_0 H -0.754845821517782 0.743093686926270 0.099295222535639
H2_0 H -0.845075647623622 1.051985379194619 0.142623557787951
H3_0 H -0.943664960145696 0.663328804625299 0.113923524128070
C2_0 C -0.658888813658162 0.713718219777000 0.293626901044263
H4_0 H -0.523759234597357 0.846574825853081 0.331791019978050
H5_0 H -0.619811416160916 0.460080392366566 0.302272911960436
C3_0 C -0.731183848468594 0.782269083696714 0.372781946686018
H6_0 H -0.864213187305504 0.647734361361239 0.338120120696181
H7_0 H -0.622757428488801 0.717367647373936 0.471691113332855
H8_0 H -0.764646204831879 1.036534362116606 0.369809650208251
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            14
# Energy:          -5561.2163674 kJ/mol
# Relative energy: 0.4164252 kJ/mol
# Density:         0.7801977721 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_14
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 4_1/a'
_symmetry_Int_Tables_number 88
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -y,x+1/2,z+1/4
4 y+1/2,-x,z+3/4
5 -x,-y+1/2,-z+1/4
6 x+1/2,y,-z+3/4
7 y,-x,-z
8 -y+1/2,x+1/2,-z+1/2
9 x+1/2,y+1/2,z+1/2
10 -x,-y,z
11 -y+1/2,x,z+3/4
12 y,-x+1/2,z+1/4
13 -x+1/2,-y,-z+3/4
14 x,y+1/2,-z+1/4
15 y+1/2,-x+1/2,-z+1/2
16 -y,x,-z
_cell_length_a 11.413130081949681
_cell_length_b 11.413130081949681
_cell_length_c 11.528085777442012
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -1.052127071140309 -0.282979318975845 -0.171084666953187
H1_0 H -1.093309560881000 -0.266698915194295 -0.086488322404028
H2_0 H -0.997346846391889 -0.361649911675742 -0.162413948325265
H3_0 H -1.122245422990486 -0.303298568371969 -0.233058474512951
C2_0 C -0.979947781624067 -0.177381411928755 -0.210187110732893
H4_0 H -1.038183898510278 -0.101586610640223 -0.222226363741826
H5_0 H -0.941682675278951 -0.195136485279390 -0.296038696847637
C3_0 C -0.882711962975248 -0.145490900681009 -0.124765013644309
H6_0 H -0.832566750187463 -0.068971887642475 -0.154158585992936
H7_0 H -0.918997898338789 -0.125133144486092 -0.038848179144147
H8_0 H -0.820576933542635 -0.218173097449811 -0.113651014057334
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            15
# Energy:          -5561.1888266 kJ/mol
# Relative energy: 0.4439659 kJ/mol
# Density:         0.7730068008 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 4.174846339704922
_cell_length_b 7.922881247705125
_cell_length_c 5.809909061976613
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 99.654449733142570
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.398469893860987 0.091716440965649 0.973624503914662
H1_0 H -0.486696322744808 -0.015059755078128 0.860121808958715
H2_0 H -0.245872896759087 0.170241247406295 0.879755492942947
H3_0 H -0.610545483877783 0.167717320884866 0.997236764602396
C2_0 C -0.209727294633850 0.032785673156384 1.207962959600031
H4_0 H -0.004066463773486 -0.046299891722438 1.177710142702104
H5_0 H -0.364840323021848 -0.049338462297485 1.295356741945491
C3_0 C -0.083876554310208 0.178835421102967 1.369866428507726
H6_0 H 0.069190281903234 0.264637199122610 1.286583354413262
H7_0 H -0.285463171838684 0.253899965774047 1.415642114609972
H8_0 H 0.061613470672594 0.133737429485233 1.533195175871912
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            16
# Energy:          -5561.1882099 kJ/mol
# Relative energy: 0.4445826 kJ/mol
# Density:         0.7751623757 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_16
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.157750885715954
_cell_length_b 7.930840464877923
_cell_length_c 11.659591458517584
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 79.352733112875910
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.577945081063984 0.719652086488644 -0.438061545239036
H1_0 H -0.427639973887173 0.635929345211328 -0.394417482143167
H2_0 H -0.427425153297361 0.759920928619175 -0.520918173980846
H3_0 H -0.780776613652060 0.643847504619905 -0.458807130707434
C2_0 C -0.705074742859595 0.869713217482041 -0.360651159880119
H4_0 H -0.858479734419630 0.949648780974696 -0.405944423749147
H5_0 H -0.498002984647608 0.949351882062525 -0.347588378820249
C3_0 C -0.900228639119164 0.816398350062106 -0.242083468143129
H6_0 H -0.749328859473205 0.740549019857517 -0.193529856098176
H7_0 H -0.991193441953877 0.925458515939299 -0.187773554854520
H8_0 H -1.112982504771259 0.739497062747659 -0.252110629567963
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            17
# Energy:          -5561.1651426 kJ/mol
# Relative energy: 0.4676499 kJ/mol
# Density:         0.7665990903 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_17
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 6.620944533920773
_cell_length_b 4.193370740227056
_cell_length_c 14.110333460135349
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 102.770044749813778
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.382016641756245 0.717449128834858 0.153967372643104
H1_0 H -0.545773058052050 0.779522841461253 0.127403061459675
H2_0 H -0.325269594310621 0.848750265566632 0.222036835548628
H3_0 H -0.374087746089076 0.462112401705510 0.171861420332243
C2_0 C -0.253796436626421 0.795801370067150 0.079250321049680
H4_0 H -0.272490833778550 1.049951371254985 0.059815796024456
H5_0 H -0.314981082809984 0.664076213846223 0.011509133532808
C3_0 C -0.023885967423359 0.720226933296896 0.115553152574771
H6_0 H 0.065598927629231 0.780455488936348 0.061201454074369
H7_0 H 0.042386718195492 0.854265723651025 0.182063268760624
H8_0 H 0.000486863557679 0.465492261935290 0.132560742889328
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            18
# Energy:          -5561.1567801 kJ/mol
# Relative energy: 0.4760124 kJ/mol
# Density:         0.7681679687 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_18
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P c'
_symmetry_Int_Tables_number 7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
_cell_length_a 4.227791372445153
_cell_length_b 6.490436863210540
_cell_length_c 8.090712465118173
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 59.173042197196260
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.069958152632390 0.113930858700669 -0.104764899895206
H1_0 H -0.089715029282590 -0.045229384013786 -0.144362428708096
H2_0 H -0.326836168844266 0.149852467186850 0.029937545531078
H3_0 H 0.154466563016063 0.119226613552348 -0.073839744781921
C2_0 C -0.002678110431196 0.265470943853303 -0.264144046669011
H4_0 H -0.223647440397444 0.250277343947151 -0.297172237051486
H5_0 H 0.252664459975456 0.223326803939597 -0.397606890284117
C3_0 C 0.020560404071666 0.489203357613626 -0.212626642288870
H6_0 H 0.061525563809987 0.595116555518983 -0.327737098883262
H7_0 H -0.233027509099309 0.535736350807933 -0.080705759077370
H8_0 H 0.249780800314023 0.511965534630696 -0.187211166891738
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            19
# Energy:          -5561.1461900 kJ/mol
# Relative energy: 0.4866025 kJ/mol
# Density:         0.7705202097 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_19
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 12.971199340429656
_cell_length_b 4.239419481492718
_cell_length_c 6.912591439914239
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.254803216434086 0.270471581676502 0.927635118198493
H1_0 H 0.231221823307491 0.150315572821521 1.061294870740643
H2_0 H 0.201917599207729 0.195949094635283 0.812435235329672
H3_0 H 0.243610624632038 0.524690775932021 0.950568146687935
C2_0 C 0.366777083979076 0.194769893735818 0.877200995307473
H4_0 H 0.388177646337869 0.314873122932066 0.741892768634315
H5_0 H 0.374210273570824 -0.058886147569321 0.846810391153971
C3_0 C 0.442423033713699 0.287496180380009 1.036876301365687
H6_0 H 0.424039156175572 0.167417111381821 1.173504595131507
H7_0 H 0.522058464321331 0.226777484447433 0.998393754369078
H8_0 H 0.439948661813748 0.542516536124888 1.064951155981226
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            20
# Energy:          -5561.1150639 kJ/mol
# Relative energy: 0.5177286 kJ/mol
# Density:         0.7679754099 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_20
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.490754320329701
_cell_length_b 4.222919117853358
_cell_length_c 13.255158469680689
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 126.634910310996787
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.192100897293487 0.792368395736355 0.904837881158758
H1_0 H 0.245679899314543 0.727567768756918 0.850027047880027
H2_0 H 0.158673444566101 1.046827528061816 0.891368295002831
H3_0 H 0.052903166888749 0.666573904696310 0.863775528307213
C2_0 C 0.341339365924240 0.711284896307732 1.043983600759895
H4_0 H 0.479835092728747 0.837450776115848 1.082299975202531
H5_0 H 0.377812282398132 0.457775088457421 1.053740455614631
C3_0 C 0.268261033207903 0.790522992913360 1.122065949910130
H6_0 H 0.236635048515182 1.044413535248075 1.117845387050192
H7_0 H 0.131892842495753 0.662703173257964 1.087293271110209
H8_0 H 0.376683643104699 0.727088986878400 1.221270521211487
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            21
# Energy:          -5561.0672542 kJ/mol
# Relative energy: 0.5655383 kJ/mol
# Density:         0.766977668 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_21
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 6.617812672506800
_cell_length_b 4.195130593709735
_cell_length_c 7.044838238322633
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 77.491814706882622
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.118729086627921 0.508436367411382 0.308466171696717
H1_0 H -0.172417632833824 0.375495364223498 0.444426831156962
H2_0 H -0.131473200321346 0.763435893329867 0.344554033127312
H3_0 H 0.046117824252082 0.454542968833288 0.255472603084896
C2_0 C -0.245843385445134 0.422984750362015 0.158605792184028
H4_0 H -0.223517477552663 0.169357138524153 0.119891374819852
H5_0 H -0.186680132769455 0.555065721197053 0.022916235019221
C3_0 C -0.476666592528290 0.490598582715229 0.230423752588415
H6_0 H -0.565272392814961 0.424524810654955 0.121542829745681
H7_0 H -0.540572230991707 0.356433282079844 0.363857180798830
H8_0 H -0.504999747781630 0.744770477168715 0.263616007992085
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            22
# Energy:          -5561.0655237 kJ/mol
# Relative energy: 0.5672688 kJ/mol
# Density:         0.7676508444 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_22
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 4.202108920025944
_cell_length_b 6.627999119606775
_cell_length_c 7.020647322041499
_cell_angle_alpha 102.463114219058610
_cell_angle_beta 91.177152373389077
_cell_angle_gamma 91.684518397304956
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.208514090706651 0.023821337349824 0.768237130232633
H1_0 H 0.336107297358945 -0.039750700663232 0.634656459286593
H2_0 H -0.047128330771213 -0.004025356964255 0.733174722636750
H3_0 H 0.271807814673320 -0.065554733773804 0.877235952207204
C2_0 C 0.289916918117922 0.254095506935326 0.841537578120689
H4_0 H 0.545278132003093 0.275969343544797 0.881280266896836
H5_0 H 0.163965614824963 0.312538787697992 0.977285169578823
C3_0 C 0.208118274265757 0.382279979740919 0.691659648187273
H6_0 H 0.334837287977422 0.329192679006783 0.555505834570519
H7_0 H -0.047750445606898 0.370042913284622 0.654023667903067
H8_0 H 0.272390974785163 0.546622483568072 0.745958992365837
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            23
# Energy:          -5561.0622468 kJ/mol
# Relative energy: 0.5705457 kJ/mol
# Density:         0.7692758378 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_23
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 12.951835416471605
_cell_length_b 4.216894798851557
_cell_length_c 6.971163563448099
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.994759041322376 0.706528027224783 0.030059334723635
H1_0 H 1.005784314922114 0.452034106136721 0.003263246344798
H2_0 H 1.047533009343879 0.774369012905434 0.146217692726162
H3_0 H 1.018956520324010 0.833473084850844 -0.100008195765970
C2_0 C 0.882563942184742 0.780908365710554 0.080522489009496
H4_0 H 0.874947124795743 1.034870505484720 0.113877342322078
H5_0 H 0.861119969277042 0.654963036397851 0.212886600588992
C3_0 C 0.806944707167492 0.693555248037604 -0.079239799318036
H6_0 H 0.727196335626706 0.753500859422809 -0.040380570485683
H7_0 H 0.825482022813626 0.818783910029273 -0.213203993879193
H8_0 H 0.809338521041080 0.438349352266146 -0.110585064866278
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            24
# Energy:          -5561.0586891 kJ/mol
# Relative energy: 0.5741034 kJ/mol
# Density:         0.766688356 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_24
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 7.014508134395423
_cell_length_b 4.212124773395435
_cell_length_c 13.245824989617107
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 77.460552729517204
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.231760011754073 0.209150360820967 0.988572916539293
H1_0 H -0.366710495278616 0.341197706933029 1.020009842030550
H2_0 H -0.123390793010202 0.277745008091244 1.033104568385234
H3_0 H -0.264455210693817 -0.043888595412411 1.003153747817213
C2_0 C -0.158908351544727 0.275083418869927 0.873203345267524
H4_0 H -0.022086304313247 0.144368761315689 0.844237919828097
H5_0 H -0.120915016940823 0.527980895223175 0.861644022491334
C3_0 C -0.308306930125262 0.186953899044484 0.809376099320301
H6_0 H -0.254384376376509 0.239573133829122 0.726979789199702
H7_0 H -0.344036678702433 -0.067102475300845 0.816246428704653
H8_0 H -0.445483091547962 0.318348211567389 0.835543469234692
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            25
# Energy:          -5561.0342550 kJ/mol
# Relative energy: 0.5985375 kJ/mol
# Density:         0.7758248433 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_25
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 6.561276762588734
_cell_length_b 7.951495152087686
_cell_length_c 7.999678992797382
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 115.235724745600351
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.491504269469744 0.669307039809709 0.243514500027710
H1_0 H -0.569329279375320 0.758949487923579 0.129212159801249
H2_0 H -0.477276543336116 0.732848645709885 0.369975621788804
H3_0 H -0.608226364195856 0.563368945445086 0.217675317695305
C2_0 C -0.261197939408537 0.611517293819601 0.261117957466549
H4_0 H -0.281235544810472 0.545637930567701 0.134025744747670
H5_0 H -0.191199745863662 0.517633145099182 0.372297860562691
C3_0 C -0.094126569189160 0.756254943613053 0.298954049423749
H6_0 H -0.157607679414541 0.850604398242971 0.188106806366722
H7_0 H -0.064085757657660 0.820565144013415 0.428980791340965
H8_0 H 0.069364198860430 0.712339853487647 0.309189709663292
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            26
# Energy:          -5560.9679804 kJ/mol
# Relative energy: 0.6648121 kJ/mol
# Density:         0.7667017803 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_26
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 7.905370127327579
_cell_length_b 7.962609465724976
_cell_length_c 12.137726519989419
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.266651484690588 0.861552646944309 0.011470753530495
H1_0 H 0.165650126668575 0.855649009883121 0.073431882846032
H2_0 H 0.347421933084117 0.969452820038650 0.031853451928272
H3_0 H 0.343907535053512 0.747729851837206 0.020460169733515
C2_0 C 0.195671138334068 0.876487087099099 -0.105143618192302
H4_0 H 0.116639616297472 0.989902868122404 -0.111131777874943
H5_0 H 0.110287334273818 0.770363603802687 -0.121523823515421
C3_0 C 0.332923552277185 0.881999111541478 -0.193668527252214
H6_0 H 0.418737587336989 0.988883152353258 -0.181110132975035
H7_0 H 0.410337722437129 0.767338875341742 -0.192275829438112
H8_0 H 0.278686596218589 0.893542491507051 -0.276489160273208
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            27
# Energy:          -5560.9320449 kJ/mol
# Relative energy: 0.7007476 kJ/mol
# Density:         0.7705532898 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_27
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 6.418033479449131
_cell_length_b 7.906473801814857
_cell_length_c 7.947585626454984
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 109.521525464932466
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.524460779570324 0.732725665660951 -0.875527095893216
H1_0 H -0.648591027409621 0.833864243506949 -0.903240983062408
H2_0 H -0.544619274792308 0.654178013005720 -0.767996338120995
H3_0 H -0.563799424584841 0.653334885215836 -0.995538976318190
C2_0 C -0.290057223266768 0.803470907860733 -0.824054269323521
H4_0 H -0.258813464230968 0.887687798414206 -0.708103858035732
H5_0 H -0.275828693199530 0.883624703599183 -0.932900627547719
C3_0 C -0.112749698285949 0.665994555459486 -0.781366267368046
H6_0 H -0.118895281882163 0.586687922427447 -0.669493587138445
H7_0 H -0.135326386322726 0.582024428415815 -0.896274659963163
H8_0 H 0.053862325078806 0.720073055212331 -0.744563676365187
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            28
# Energy:          -5560.9256522 kJ/mol
# Relative energy: 0.7071404 kJ/mol
# Density:         0.7659198747 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_28
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 6.627106608978889
_cell_length_b 4.208017051229380
_cell_length_c 14.048005882421355
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 102.541307658020472
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.381526237005532 0.189604445215266 0.404175191250450
H1_0 H -0.367589222119491 -0.063887906467495 0.423071292402988
H2_0 H -0.546318552486353 0.240984148278327 0.377011730171792
H3_0 H -0.329362154119845 0.324016707576729 0.472147426047627
C2_0 C -0.253987150182823 0.274212683128640 0.329263559811492
H4_0 H -0.276202661567792 0.526906079997070 0.309605189050452
H5_0 H -0.312700849402645 0.141988465186449 0.261265578857503
C3_0 C -0.023586293659367 0.206617583029267 0.365602196544245
H6_0 H 0.040082856045746 0.340650282357154 0.432529285415385
H7_0 H 0.004780393979854 -0.046336148688320 0.382754275278067
H8_0 H 0.065248698551919 0.271975304443338 0.311116990220006
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            29
# Energy:          -5560.8740040 kJ/mol
# Relative energy: 0.7587885 kJ/mol
# Density:         0.764175665 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_29
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.252479919796006
_cell_length_b 5.606963466374284
_cell_length_c 8.373241012586755
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 81.596951052231631
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.647381030873898 0.234939969993362 0.671574429827041
H1_0 H -0.553549809942990 0.273660310907413 0.748455542932002
H2_0 H -0.584967987684787 0.163104781697464 0.556929617084507
H3_0 H -0.726502721753403 0.093590200304019 0.730980061554036
C2_0 C -0.746261788348152 0.458221107239167 0.645319808633270
H4_0 H -0.835814221264835 0.416025752234536 0.564104828843480
H5_0 H -0.664467309466406 0.593993162875876 0.582095370458631
C3_0 C -0.834780052708588 0.561867675035900 0.803065459884694
H6_0 H -0.747633739041816 0.612573830149969 0.884470853217512
H7_0 H -0.905976794888171 0.721200618098566 0.782118711166754
H8_0 H -0.919725290707782 0.431349478443573 0.867495997500347
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            30
# Energy:          -5560.8588897 kJ/mol
# Relative energy: 0.7739028 kJ/mol
# Density:         0.7638400486 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_30
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 4.227260829185414
_cell_length_b 6.984133014052862
_cell_length_c 6.496068070146911
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.470691546499324
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.792482212880886 0.081298691214069 0.009948440836525
H1_0 H -0.727283256593920 -0.034474577099555 -0.095068181074131
H2_0 H -0.668623686563888 0.211556422801167 -0.037981517703798
H3_0 H -1.047306555350334 0.107219551141319 -0.012860809960196
C2_0 C -0.710585281745922 0.031269944357171 0.233975868702273
H4_0 H -0.456356743471669 -0.001025374290746 0.249965420123908
H5_0 H -0.833564798814410 -0.101259031970454 0.276441319302231
C3_0 C -0.794587659003321 0.190554880403988 0.384379904512965
H6_0 H -0.671784130562882 0.324606004846357 0.347933875533866
H7_0 H -1.049640320362838 0.221015354353624 0.378232509052221
H8_0 H -0.729920454802986 0.152110723443061 0.543750754786314
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            31
# Energy:          -5560.7725625 kJ/mol
# Relative energy: 0.8602300 kJ/mol
# Density:         0.7653448263 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_31
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.466274630441574
_cell_length_b 6.593858064832135
_cell_length_c 11.547373764586231
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 113.150516224620532
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -1.229162208982555 0.333745380866029 -0.686347098838404
H1_0 H -1.335931267842071 0.433711948660946 -0.766309513686820
H2_0 H -1.291443234620888 0.373911255386078 -0.609695715580588
H3_0 H -1.295963072454689 0.177813653468915 -0.715282800357752
C2_0 C -0.927813961327997 0.352338998827843 -0.643917204771043
H4_0 H -0.867272490346567 0.510833156691747 -0.618271862476551
H5_0 H -0.871426251849865 0.317321232718505 -0.723342381760626
C3_0 C -0.774673888101801 0.213892009252170 -0.532933587861929
H6_0 H -0.824286289206978 0.053855307934931 -0.557309584454273
H7_0 H -0.558734100279997 0.230513129330561 -0.503003769291978
H8_0 H -0.822953649390029 0.247941088095675 -0.451181266757498
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            32
# Energy:          -5560.7305242 kJ/mol
# Relative energy: 0.9022683 kJ/mol
# Density:         0.7617882482 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_32
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4_2/n'
_symmetry_Int_Tables_number 86
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y+1/2,x+1/2,z+1/2
4 y+1/2,-x+1/2,z+1/2
5 -x+1/2,-y+1/2,-z+1/2
6 x+1/2,y+1/2,-z+1/2
7 y,-x,-z
8 -y,x,-z
_cell_length_a 13.565697548938653
_cell_length_b 13.565697548938653
_cell_length_c 4.178524134179764
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.399923882073975 0.154774143460368 0.707514019502968
H1_0 H -0.458922975404484 0.119342365785106 0.846112298792904
H2_0 H -0.330851995233696 0.116348568415337 0.763446956578665
H3_0 H -0.416111002738183 0.142452132830972 0.453028732012074
C2_0 C -0.393086582519054 0.264789743743335 0.782993019887919
H4_0 H -0.332398392511028 0.297672752558696 0.644654745663133
H5_0 H -0.373212648128139 0.274823885013523 1.036269362378382
C3_0 C -0.488561942323033 0.320320764882408 0.711419192104366
H6_0 H -0.482547264268151 0.398821399771452 0.771857038876169
H7_0 H -0.507619536528558 0.315394994759353 0.456375788864300
H8_0 H -0.550698924309031 0.289623681823124 0.847504707095768
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            33
# Energy:          -5560.6435388 kJ/mol
# Relative energy: 0.9892537 kJ/mol
# Density:         0.7694956729 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_33
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4_2/n'
_symmetry_Int_Tables_number 86
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y+1/2,x+1/2,z+1/2
4 y+1/2,-x+1/2,z+1/2
5 -x+1/2,-y+1/2,-z+1/2
6 x+1/2,y+1/2,-z+1/2
7 y,-x,-z
8 -y,x,-z
_cell_length_a 13.512774489033683
_cell_length_b 13.512774489033683
_cell_length_c 4.169137358044843
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.679319741938887 0.011701463503986 0.800012722886101
H1_0 H -0.684815855649298 -0.007863334653542 1.055104091331650
H2_0 H -0.600479077126226 0.017910524949305 0.740257623289296
H3_0 H -0.709842793442550 -0.050604339557113 0.662450270147906
C2_0 C -0.735180082775524 0.107460200525562 0.728201529621506
H4_0 H -0.724202875347764 0.128073647088045 0.475344644323821
H5_0 H -0.702918199189764 0.168252154723863 0.869393927216330
C3_0 C -0.845802286667331 0.100052374727327 0.799862563153110
H6_0 H -0.880741033875074 0.041323426210051 0.656932353801937
H7_0 H -0.859159916694391 0.082601525921557 1.053455132479073
H8_0 H -0.884351470164012 0.169624570494141 0.746898901691901
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            34
# Energy:          -5560.6009989 kJ/mol
# Relative energy: 1.0317936 kJ/mol
# Density:         0.7679796637 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_34
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 15.785288424732443
_cell_length_b 4.140445465873898
_cell_length_c 12.164297915756974
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 106.380123125797255
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.130273559349700 0.707271468819860 -0.250668324700164
H1_0 H 0.087062870566421 0.745641050055188 -0.195287463932877
H2_0 H 0.189823652939708 0.854539360219917 -0.216633270509225
H3_0 H 0.150822204622846 0.452819229995864 -0.242352577670885
C2_0 C 0.084245865563007 0.793479304253348 -0.375354858099177
H4_0 H 0.062168709626438 1.046540497193246 -0.380594249805730
H5_0 H 0.023765602926166 0.648165205388047 -0.406111407419589
C3_0 C 0.143063918341680 0.742549323680929 -0.454387733048072
H6_0 H 0.203217051509438 0.890005964749032 -0.427208720546874
H7_0 H 0.163833806460358 0.489116223221200 -0.453887593986166
H8_0 H 0.109048132368083 0.807501260833911 -0.543346186362879
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            35
# Energy:          -5560.5986746 kJ/mol
# Relative energy: 1.0341179 kJ/mol
# Density:         0.7643053737 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_35
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 16.024799944657687
_cell_length_b 4.136072013557304
_cell_length_c 11.812702256074061
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.786917207918535
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.359311471998740 1.342691377160758 -0.550267189875827
H1_0 H 0.395639771834723 1.431751259331898 -0.467227438178411
H2_0 H 0.323007700136291 1.129943201004593 -0.532531797894364
H3_0 H 0.312949842686875 1.530468482890692 -0.586256326174609
C2_0 C 0.417397833009687 1.259955002226478 -0.633880039973616
H4_0 H 0.463773432371600 1.075054811055829 -0.594538459591625
H5_0 H 0.455255239402487 1.473798759969527 -0.646815737030489
C3_0 C 0.368398977376489 1.139471866820313 -0.750949388557315
H6_0 H 0.330294013685170 0.924510105982746 -0.741017072361519
H7_0 H 0.324343651773584 1.325352898464442 -0.794718204758504
H8_0 H 0.411270848209683 1.074782888932928 -0.808852168245322
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            36
# Energy:          -5560.5805228 kJ/mol
# Relative energy: 1.0522697 kJ/mol
# Density:         0.7649472265 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_36
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 6.203601897888475
_cell_length_b 6.582599956214335
_cell_length_c 11.224713034890385
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 56.651271219096856
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.355476364517554 0.308716740757099 -0.578927274208223
H1_0 H 0.524412754610073 0.402649096710369 -0.609471276034240
H2_0 H 0.401639227337071 0.151425099949461 -0.568200658548510
H3_0 H 0.196789457837940 0.359191112899558 -0.472950963771208
C2_0 C 0.279981057844297 0.324462664525966 -0.687238429005920
H4_0 H 0.444673480182898 0.280136792392591 -0.793546974829565
H5_0 H 0.239589884397225 0.484139623632589 -0.697258364932173
C3_0 C 0.046110115112236 0.193976471888658 -0.647766455632566
H6_0 H -0.008203237280170 0.210872235085550 -0.725214557492871
H7_0 H 0.084695216537246 0.032313284985640 -0.643135183686147
H8_0 H -0.122585324982339 0.236200584456660 -0.542562937073148
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            37
# Energy:          -5560.5782262 kJ/mol
# Relative energy: 1.0545663 kJ/mol
# Density:         0.761613975 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_37
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 18.323636234149841
_cell_length_b 4.139498522650314
_cell_length_c 11.800727649568557
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 120.763352714362213
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.367706396841403 1.349206966850432 -0.120151382692780
H1_0 H 0.329802712291506 1.146721705565130 -0.117602314542137
H2_0 H 0.323664514154744 1.548064953677051 -0.173717098260735
H3_0 H 0.409812216684125 1.430007111905957 -0.018254907857189
C2_0 C 0.417436844187319 1.250328342321343 -0.186264036198031
H4_0 H 0.461843303965126 1.054549765413157 -0.129185778813995
H5_0 H 0.457136596255615 1.453799701143739 -0.183056803821999
C3_0 C 0.360210687566565 1.142466241903927 -0.329186644904445
H6_0 H 0.397238539577184 1.069132693318641 -0.374194357431689
H7_0 H 0.320349898546422 0.936598425082963 -0.335928981611308
H8_0 H 0.317457120627588 1.338163971136425 -0.389614429227985
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            38
# Energy:          -5560.5623525 kJ/mol
# Relative energy: 1.0704400 kJ/mol
# Density:         0.7543367139 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_38
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 4.195212605923244
_cell_length_b 7.681823429262360
_cell_length_c 12.048359211542847
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.993013673621710 0.933909073212490 0.684651924067007
H1_0 H 1.136808755660344 0.815508738759555 0.673866481013836
H2_0 H 0.741932685823725 0.893567045935784 0.688651344668102
H3_0 H 1.055160113184371 0.990916062241661 0.765277144817292
C2_0 C 1.049262514852191 1.062175581789458 0.589696512705425
H4_0 H 1.300384572691368 1.103518160959396 0.589849769970126
H5_0 H 0.909650316931569 1.181261589816395 0.604247926230259
C3_0 C 0.964300615686927 0.986693235853771 0.476154325709145
H6_0 H 1.006529807878844 1.080556013302580 0.409107999138559
H7_0 H 1.105809931499496 0.869690288520390 0.458095427362082
H8_0 H 0.711729562341056 0.949264280131895 0.472527974105945
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            39
# Energy:          -5560.5304901 kJ/mol
# Relative energy: 1.1023024 kJ/mol
# Density:         0.7581963796 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_39
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 12.207074563739759
_cell_length_b 4.155449949568959
_cell_length_c 15.896122625138494
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 73.367798699042879
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.750011894491676 0.787680231645926 -0.869469676401111
H1_0 H 0.739737244607272 1.042002071390338 -0.849879462726464
H2_0 H 0.717483436349037 0.642721227512490 -0.809697197634104
H3_0 H 0.694863848640055 0.741259640884108 -0.911853247007620
C2_0 C 0.875042031994146 0.708519831724153 -0.915620270793527
H4_0 H 0.904480319399584 0.852183188324155 -0.976101171356161
H5_0 H 0.882187687806108 0.455659756975193 -0.937061060635802
C3_0 C 0.953669088268615 0.768185061659630 -0.857743678018341
H6_0 H 0.927737173852611 0.622493574487617 -0.797620699688394
H7_0 H 1.042860709338079 0.707753639346946 -0.891820786366766
H8_0 H 0.951345826330800 1.021602667932979 -0.837564950495521
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            40
# Energy:          -5560.5195364 kJ/mol
# Relative energy: 1.1132561 kJ/mol
# Density:         0.758524286 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_40
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 7.680387918506741
_cell_length_b 12.042116719882673
_cell_length_c 4.174995096050592
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.262417786648743 0.976126926376687 0.085568557318750
H1_0 H 0.379787257351367 0.958738711141122 0.227445302588841
H2_0 H 0.298682643197008 0.969951271564507 -0.168424885385329
H3_0 H 0.167876922635303 0.910019033474440 0.135118311470247
C2_0 C 0.188905992013587 1.090953134374261 0.162651922170075
H4_0 H 0.148130423580840 1.093742151833065 0.415182403656899
H5_0 H 0.069737558042624 1.104995581208252 0.022117593007166
C3_0 C 0.318687834893476 1.184464464780647 0.097763688604794
H6_0 H 0.358847308338937 1.185526865528223 -0.154892061789128
H7_0 H 0.263254172872690 1.266143049350958 0.153586728839773
H8_0 H 0.437040306762331 1.174359247969394 0.242807996217911
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            41
# Energy:          -5560.5161812 kJ/mol
# Relative energy: 1.1166113 kJ/mol
# Density:         0.7653367592 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_41
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 8.769964969010941
_cell_length_b 10.554582803591424
_cell_length_c 4.134470953129492
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.200013011230827 0.962812320387225 0.221244591934752
H1_0 H 0.274353575958149 0.902628439773067 0.370215228580749
H2_0 H 0.226112197824408 0.941753032309053 -0.033056338874210
H3_0 H 0.081769071285904 0.933723321582515 0.266459545475308
C2_0 C 0.224815100953942 1.103105960417914 0.295720943123258
H4_0 H 0.193335486478793 1.122502269491184 0.548610073247822
H5_0 H 0.146735348691298 1.160630701720252 0.147887966312513
C3_0 C 0.388767484711671 1.146164652356488 0.236436563772888
H6_0 H 0.404490518995140 1.246350501757785 0.298032186061650
H7_0 H 0.469612961012922 1.090970128951491 0.382524171054513
H8_0 H 0.420899844265999 1.134046184287697 -0.018574803289244
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            42
# Energy:          -5560.4907714 kJ/mol
# Relative energy: 1.1420211 kJ/mol
# Density:         0.7553609943 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_42
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 4.154661398341584
_cell_length_b 8.870126414057500
_cell_length_c 10.521834083246990
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 1.049888831412147 0.950748771534162 1.035812642711004
H1_0 H 0.899128794816769 1.021981569448158 1.097168067103385
H2_0 H 1.301928144250791 0.979441239937394 1.056159903865648
H3_0 H 1.012537056319652 0.833077282914439 1.064519386462653
C2_0 C 0.970618241441510 0.975413439703741 0.895520602638268
H4_0 H 0.720211698112800 0.941307968545048 0.877035191507289
H5_0 H 1.120473448581271 0.900590799167523 0.836715153538141
C3_0 C 1.019253406977759 1.138517786132744 0.852978213247289
H6_0 H 0.870567475846403 1.216160870883871 0.909300995095932
H7_0 H 1.271333596083329 1.173481778465858 0.864309882253698
H8_0 H 0.955277897064204 1.153957958118734 0.752710190748430
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            43
# Energy:          -5560.4503577 kJ/mol
# Relative energy: 1.1824348 kJ/mol
# Density:         0.7572454327 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_43
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.201510236311612
_cell_length_b 7.652957526977859
_cell_length_c 12.738051934417078
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 70.796942789113402
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.313633031501913 0.263822977059528 -0.524728221897927
H1_0 H 0.573006689317297 0.298182265532911 -0.530864099460442
H2_0 H 0.193087794856765 0.383683651577073 -0.540776787463014
H3_0 H 0.326169486944192 0.171311207603992 -0.591779316663547
C2_0 C 0.121013562420560 0.188029289746254 -0.410475046270225
H4_0 H 0.244376549387304 0.066920411861622 -0.397621539892477
H5_0 H -0.133546602185333 0.149296509842802 -0.408049165536171
C3_0 C 0.094710350370222 0.315355266417462 -0.315576718669379
H6_0 H -0.043347882698885 0.258073819197232 -0.234399262465410
H7_0 H 0.345313885413662 0.353828169094997 -0.314228319788135
H8_0 H -0.037427525200084 0.435602830635329 -0.324337221742463
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            44
# Energy:          -5560.4394362 kJ/mol
# Relative energy: 1.1933563 kJ/mol
# Density:         0.7626031978 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_44
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.550927183361988
_cell_length_b 4.147631030809292
_cell_length_c 12.163206718350876
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 62.914849061616877
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -1.240397560544026 0.053729190728488 0.869654689351872
H1_0 H -1.123446024904075 -0.096316552389818 0.845833678621171
H2_0 H -1.327766462053344 0.020965504968971 0.968471052726299
H3_0 H -1.197233052610973 0.306485612326611 0.855719380654238
C2_0 C -1.331054197806829 -0.033652134393296 0.790639385404762
H4_0 H -1.450219482463486 0.113797116898080 0.818909041080982
H5_0 H -1.376751745983020 -0.285160938601408 0.808815752128365
C3_0 C -1.212319511692467 0.011897184019075 0.652571848188533
H6_0 H -1.093663573633778 -0.137642751413148 0.620878558526674
H7_0 H -1.279223559337305 -0.053105348480629 0.597205917755125
H8_0 H -1.169476454194170 0.263870027897442 0.631184094122797
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            45
# Energy:          -5560.4380003 kJ/mol
# Relative energy: 1.1947922 kJ/mol
# Density:         0.7542161777 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_45
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.190180864286418
_cell_length_b 12.069828654036142
_cell_length_c 7.683118727513307
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.033631589903337
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.788138329730132 0.523900135083614 0.263244228792746
H1_0 H -0.731561067411447 0.590123782874018 0.169355945888421
H2_0 H -0.654254282503526 0.540611446739919 0.380968250683752
H3_0 H -1.043032857938200 0.530324498337107 0.300164988736145
C2_0 C -0.707293282125763 0.409564496302064 0.188666719189773
H4_0 H -0.453248555352983 0.406904694740276 0.147511073960243
H5_0 H -0.840656192968938 0.396005745001521 0.069616556099394
C3_0 C -0.779351233069747 0.315770804053606 0.317712926943978
H6_0 H -0.720822973569855 0.234480493089032 0.261315002990012
H7_0 H -0.641353184761257 0.325281428107062 0.435913541529348
H8_0 H -1.033160269386552 0.314633531544715 0.358674563766807
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            46
# Energy:          -5560.4290026 kJ/mol
# Relative energy: 1.2037899 kJ/mol
# Density:         0.7626789703 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_46
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 12.175354652872288
_cell_length_b 4.143352905595383
_cell_length_c 8.520174119903739
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 116.685405371567853
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.154446375745971 0.850157409794131 -0.715503916441321
H1_0 H -0.118752026286414 0.995830848579632 -0.594979670379196
H2_0 H -0.098914583172931 0.905640346746896 -0.783963552345866
H3_0 H -0.138495019443941 0.595489073302271 -0.675669736591622
C2_0 C -0.290854374914691 0.917013021490437 -0.830685121410107
H4_0 H -0.323225263464867 0.773774628211434 -0.952091723911062
H5_0 H -0.303366574113419 1.171072247448542 -0.872832547800891
C3_0 C -0.370221663398873 0.843016483325398 -0.738100872104330
H6_0 H -0.363217232995958 0.587448448267311 -0.700391121831390
H7_0 H -0.341192828028836 0.986618668843454 -0.617593987065966
H8_0 H -0.467580920133304 0.896135871590496 -0.822119747536479
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            47
# Energy:          -5560.3908901 kJ/mol
# Relative energy: 1.2419024 kJ/mol
# Density:         0.7673528221 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_47
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.144477336337357
_cell_length_b 8.697232356184417
_cell_length_c 11.301705418089757
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 110.452691773572383
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.843217998318706 0.700739124654297 -0.038648050532036
H1_0 H -0.751332641624288 0.778424850916166 -0.096760674056159
H2_0 H -1.118625609544668 0.724433832083112 -0.061264573248489
H3_0 H -0.818648548832264 0.582600498032055 -0.068557204125371
C2_0 C -0.642797002060569 0.724392123870654 0.101954260506385
H4_0 H -0.370326419272200 0.694579977314883 0.122945333127728
H5_0 H -0.737288043939807 0.643536224897820 0.157337617745677
C3_0 C -0.668747478731075 0.888452843280500 0.145996917948661
H6_0 H -0.571931143549079 0.971995643950713 0.093469328649043
H7_0 H -0.936841858518263 0.919616629848001 0.131180374925421
H8_0 H -0.519459939931403 0.903163720945014 0.246682531336247
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            48
# Energy:          -5560.3831627 kJ/mol
# Relative energy: 1.2496298 kJ/mol
# Density:         0.7597916073 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_48
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 18.383964945787742
_cell_length_b 4.172258275371937
_cell_length_c 12.069171330889217
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 56.391104455194863
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.864443765894068 0.724040785811927 0.894793667941105
H1_0 H -0.804265373195810 0.866705288469433 0.849088292235746
H2_0 H -0.845565342480013 0.470209892619356 0.882589884311450
H3_0 H -0.903246825661048 0.776495246140126 1.001765578405478
C2_0 C -0.914913136712236 0.797519842941341 0.831135542711770
H4_0 H -0.935416899600683 1.050318963260130 0.848772989982032
H5_0 H -0.975658384851320 0.656488125236306 0.880984811341733
C3_0 C -0.862122635753237 0.729000754206942 0.681827380233602
H6_0 H -0.802073894186097 0.873018594069022 0.628831196595053
H7_0 H -0.842669761495071 0.475791240252766 0.661126258149269
H8_0 H -0.899537334041616 0.783330696539804 0.638157960465719
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            49
# Energy:          -5560.2661420 kJ/mol
# Relative energy: 1.3666505 kJ/mol
# Density:         0.7503879422 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_49
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 12.101740342366138
_cell_length_b 4.191367953111936
_cell_length_c 7.757343614210825
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 97.255064961020778
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C 0.070427087704038 1.074336328540581 -0.224761818380136
H1_0 H 0.068518052109034 0.821958587640025 -0.186894831332365
H2_0 H -0.010419138546943 1.131438187883697 -0.298987085844966
H3_0 H 0.078209723237789 1.216200456298444 -0.104719812158338
C2_0 C 0.166695935880448 1.141669021121398 -0.329441185878993
H4_0 H 0.164189806849916 1.393489288951385 -0.369928826852439
H5_0 H 0.155447111017016 1.001988729780132 -0.450546841161864
C3_0 C 0.280535590224627 1.066488650304371 -0.228855672389229
H6_0 H 0.286750427167293 0.813505940556287 -0.191791265865432
H7_0 H 0.348595285618668 1.117880614370627 -0.305720607061209
H8_0 H 0.295362468903991 1.207776678853055 -0.108866594068415
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            50
# Energy:          -5560.1941789 kJ/mol
# Relative energy: 1.4386136 kJ/mol
# Density:         0.7506278919 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_vii_rank_50
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 7.744006137984586
_cell_length_b 4.188950404570353
_cell_length_c 12.117737627466051
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 96.953006197051209
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_0 C -0.724073257125533 0.526687186988016 0.570392899558768
H1_0 H -0.684491861374668 0.778446959821924 0.569036297387675
H2_0 H -0.798852381198386 0.473316924571986 0.489736012132280
H3_0 H -0.604953685976562 0.381880161057909 0.577287716846772
C2_0 C -0.829347550163171 0.460143026280602 0.666718178181386
H4_0 H -0.870814397950354 0.208706513496369 0.664138822673600
H5_0 H -0.950100173467155 0.601297522805772 0.655851597269020
C3_0 C -0.728793562612149 0.534115151485465 0.780211617540642
H6_0 H -0.690431503209723 0.786607464716920 0.786341654252649
H7_0 H -0.806420000588145 0.484934730835988 0.848274919628803
H8_0 H -0.609447325261459 0.390697376010364 0.794893458964909
#END

#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            1
# Energy:          -5880.2724546 kJ/mol
# Relative energy: 0.0000000 kJ/mol
# Density:         1.021811587 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_1
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 4_1/a'
_symmetry_Int_Tables_number 88
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -y,x+1/2,z+1/4
4 y+1/2,-x,z+3/4
5 -x,-y+1/2,-z+1/4
6 x+1/2,y,-z+3/4
7 y,-x,-z
8 -y+1/2,x+1/2,-z+1/2
9 x+1/2,y+1/2,z+1/2
10 -x,-y,z
11 -y+1/2,x,z+3/4
12 y,-x+1/2,z+1/4
13 -x+1/2,-y,-z+3/4
14 x,y+1/2,-z+1/4
15 y+1/2,-x+1/2,-z+1/2
16 -y,x,-z
_cell_length_a 16.553909198696399
_cell_length_b 16.553909198696399
_cell_length_c 5.417480874785421
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.843832862063700 0.188985969119430 -1.894193088001508
C4_0 C 0.846752687049936 0.134238831527200 -1.675770396075632
C6_0 C 0.922853130581877 0.156754977539302 -1.980837494010755
H2_0 H 0.794994514328691 0.177250839629086 -2.009348636595079
C5_0 C 0.938077269382854 0.121335105148395 -1.720818618717759
H9_0 H 0.827919220940346 0.162049584124331 -1.500778946692163
H10_0 H 0.811583562264851 0.078286240622089 -1.702134934879708
H13_0 H 0.965248788373630 0.202901546698234 -2.047919959819574
H14_0 H 0.917029360166506 0.109508980466949 -2.123155001263521
H11_0 H 0.975869003537608 0.160488896911085 -1.605656051841356
H12_0 H 0.960886683176090 0.059371411173336 -1.710110631421523
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            2
# Energy:          -5879.8967147 kJ/mol
# Relative energy: 0.3757399 kJ/mol
# Density:         1.024448164 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_2
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.606782272307012
_cell_length_b 8.915974451051831
_cell_length_c 9.878185641738463
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 118.950883784618853
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.122111382209923 0.468584307232923 0.139245476280077
C4_0 C -0.254843232642687 0.385490976141735 0.142920491947288
C6_0 C -0.167002567856637 0.399900125068859 -0.014132512164221
H2_0 H -0.129747162742527 0.584745304953623 0.138538902156659
C5_0 C -0.253997631258468 0.274555766073504 0.023300818354641
H9_0 H -0.228136358117390 0.341264622515192 0.256760425279209
H10_0 H -0.366556590220440 0.450615923745721 0.095422325660838
H13_0 H -0.067377232796076 0.368658898481420 -0.033232321385789
H14_0 H -0.250457113971742 0.469918566397828 -0.112286560379619
H11_0 H -0.175704853190163 0.178788880340190 0.080022454083620
H12_0 H -0.368259313244246 0.235028548292839 -0.069554943545818
H2_1 H 0.065290344806971 0.366000012609417 0.303067351963244
N2_1 N 0.156252224654581 0.305397729491269 0.391476725754097
C4_1 C 0.190923951988892 0.351859359076512 0.549948407015512
C6_1 C 0.319323331238870 0.352714029394628 0.427015633974532
C5_1 C 0.370615197789414 0.350652685244925 0.601361244545350
H9_1 H 0.146870818573625 0.465067838056153 0.553481184487403
H10_1 H 0.148090943053615 0.274376488255150 0.608084413951376
H13_1 H 0.323564600179278 0.466165990248220 0.384781942256133
H14_1 H 0.379631048716557 0.274834865537347 0.386258537094858
H11_1 H 0.442620478544364 0.444440662261988 0.672161938604825
H12_1 H 0.428209889902622 0.244873323688994 0.656753729095759
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            3
# Energy:          -5879.4908980 kJ/mol
# Relative energy: 0.7815566 kJ/mol
# Density:         1.023114969 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_3
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 4_1/a'
_symmetry_Int_Tables_number 88
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -y,x+1/2,z+1/4
4 y+1/2,-x,z+3/4
5 -x,-y+1/2,-z+1/4
6 x+1/2,y,-z+3/4
7 y,-x,-z
8 -y+1/2,x+1/2,-z+1/2
9 x+1/2,y+1/2,z+1/2
10 -x,-y,z
11 -y+1/2,x,z+3/4
12 y,-x+1/2,z+1/4
13 -x+1/2,-y,-z+3/4
14 x,y+1/2,-z+1/4
15 y+1/2,-x+1/2,-z+1/2
16 -y,x,-z
_cell_length_a 16.134829546683108
_cell_length_b 16.134829546683108
_cell_length_c 11.390587927658791
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.343767205827667 0.630316596980627 -0.755296762651655
C4_0 C -0.389330195057343 0.566498252026411 -0.824334425157848
C6_0 C -0.385292343524709 0.697719165312575 -0.822719900035859
H2_0 H -0.356985876260458 0.631267656929497 -0.666143399989028
C5_0 C -0.415112347105292 0.633514256108861 -0.914285868031681
H9_0 H -0.350239897123536 0.515535790504469 -0.856532956766901
H10_0 H -0.442628003705638 0.539519202570845 -0.777553013420008
H13_0 H -0.343078404606201 0.746362056126145 -0.854291843864209
H14_0 H -0.436584314945694 0.727371572218901 -0.774611508447820
H11_0 H -0.377501828369776 0.633129765042148 -0.994357555055086
H12_0 H -0.480690116341564 0.635542477240287 -0.938480402125936
H2_1 H -0.223695278533272 0.625728432283107 -0.760315935198780
N2_1 N -0.159768322875828 0.627147859457159 -0.748306110021911
C4_1 C -0.131372796962602 0.565768377436719 -0.658714781644335
C6_1 C -0.134501902775890 0.696520981254892 -0.669168616349854
C5_1 C -0.084486481591136 0.635176368290986 -0.592839559854633
H9_1 H -0.094343805042691 0.514241777870402 -0.693669843353341
H10_1 H -0.182847982459640 0.539216171536081 -0.607454234981418
H13_1 H -0.099602008501329 0.746307901604710 -0.712713195695569
H14_1 H -0.187260548987521 0.724315967384914 -0.621886012593396
H11_1 H -0.018003968083954 0.636109493584511 -0.612263861724448
H12_1 H -0.093496760033999 0.638829235598800 -0.497679212614834
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            4
# Energy:          -5879.4152208 kJ/mol
# Relative energy: 0.8572338 kJ/mol
# Density:         1.038957189 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.565879090637841
_cell_length_b 4.266441151909136
_cell_length_c 9.994494067420154
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.917931090089965
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.883407221102733 0.977135030551130 0.278202082405478
C4_0 C -0.727530385715322 1.079631788473451 0.223082106674301
C6_0 C -0.823114906663290 0.987446727830779 0.416247171674550
H2_0 H -0.972427315202251 1.136393889095232 0.262476142117664
C5_0 C -0.654345096319994 0.985990624307121 0.356385871053574
H9_0 H -0.686483014685140 0.955792620287686 0.131909831620341
H10_0 H -0.721130895812413 1.333998872678933 0.204307687793716
H13_0 H -0.859399226821136 0.790373575950499 0.480957673376346
H14_0 H -0.851779104334539 1.207544970968641 0.469351789215162
H11_0 H -0.603189248404969 0.750599334903470 0.352834777822136
H12_0 H -0.570812561436320 1.148677412363875 0.399071794403506
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            5
# Energy:          -5879.4003182 kJ/mol
# Relative energy: 0.8721364 kJ/mol
# Density:         1.010779831 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_5
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.797108991381528
_cell_length_b 4.413980609412256
_cell_length_c 10.460799272672716
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 123.963723108583864
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.603308383981221 0.698398505072290 0.247845287315522
C4_0 C -0.664957772198310 0.779810674213670 0.345374664182663
C6_0 C -0.775766184068250 0.681936507557197 0.109831435154077
H2_0 H -0.531996902509672 0.864604054637780 0.241831076109249
C5_0 C -0.837405731301827 0.662851476862837 0.217136435388660
H9_0 H -0.601880415506104 0.665927039292921 0.457805687015433
H10_0 H -0.663845290297781 1.025937444112066 0.364052185836846
H13_0 H -0.801376998234781 0.488669032521757 0.033228113334530
H14_0 H -0.816813802813438 0.891111932976101 0.040124085209391
H11_0 H -0.859219776565406 0.429047741644521 0.236668734687869
H12_0 H -0.943499148968678 0.802471074510253 0.187836171423085
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            6
# Energy:          -5879.3995772 kJ/mol
# Relative energy: 0.8728774 kJ/mol
# Density:         1.013228831 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_6
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.405130827920650
_cell_length_b 17.980700406263896
_cell_length_c 7.730113750003829
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.864107293463448
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.822315473023520 0.798551925055953 0.749071773775391
C4_0 C -0.752238262874934 0.853895572779067 0.617784393060863
C6_0 C -1.089525842706663 0.814868492213350 0.699412583962653
H2_0 H -0.771447697077316 0.744446258815511 0.721671412924818
C5_0 C -1.012657481552586 0.889244624340063 0.619301086518577
H9_0 H -0.590402463827303 0.888445570827392 0.659313118127175
H10_0 H -0.723163311303199 0.828506452758830 0.491311052268579
H13_0 H -1.208082953763647 0.816591305180718 0.808045914073756
H14_0 H -1.173868353229727 0.776513105591590 0.599778223614562
H11_0 H -1.015361511044525 0.935635792310586 0.711160602456129
H12_0 H -1.108001949564933 0.905953109082374 0.494906507589708
H2_1 H -0.728636092266834 0.830656544384581 0.986654479083680
N2_1 N -0.684833196736848 0.850371133363816 1.112064743889329
C4_1 C -0.424565928115500 0.877444694065361 1.145412128798011
C6_1 C -0.780030531722843 0.926541400557083 1.142624167553579
C5_1 C -0.521353320533318 0.949368679941169 1.226323605007494
H9_1 H -0.303243521852275 0.841225875606492 1.229941855076041
H10_1 H -0.332297334667746 0.888192004795804 1.025993102571258
H13_1 H -0.935289442650272 0.928738688621442 1.225430553731445
H14_1 H -0.834108292441559 0.957330400692476 1.021894599896795
H11_1 H -0.509170707205600 0.948070092586187 1.368441545689511
H12_1 H -0.445068938510925 1.002081904493733 1.184163101722321
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            7
# Energy:          -5879.3032490 kJ/mol
# Relative energy: 0.9692056 kJ/mol
# Density:         1.035353024 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_7
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 35.406309542476301
_cell_length_b 4.264892636360906
_cell_length_c 10.010168812810942
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 104.237802967662944
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.154336783253530 0.774856400053749 0.683571594720963
C4_0 C 0.193186181295706 0.672390956205923 0.666854715374525
C6_0 C 0.169434967540487 0.763325108494780 0.836317677328436
H2_0 H 0.132110232122028 0.615838328959710 0.645622083684775
C5_0 C 0.211508059723163 0.765107515884621 0.818178696162158
H9_0 H 0.194747100462513 0.418027673266899 0.649392833193250
H10_0 H 0.203398288990795 0.796753731079096 0.586072344832506
H13_0 H 0.162299658173975 0.542730281258634 0.881951374744205
H14_0 H 0.160423706037973 0.959979401313783 0.892298557317484
H11_0 H 0.232362158813058 0.602040000641845 0.881225208269012
H12_0 H 0.224268930749208 1.000594577534263 0.827543218198861
H2_1 H 0.118341360771136 1.115950421822523 0.607260999594543
N2_1 N 0.096148127538302 1.275088584879081 0.569078036046994
C4_1 C 0.081194789220746 1.263088943420446 0.416273779232933
C6_1 C 0.057239654441615 1.172991601226934 0.585410458622372
C5_1 C 0.039058978217058 1.264122398781785 0.433775467602154
H9_1 H 0.088455657925179 1.042614151227652 0.370862270928371
H10_1 H 0.090217178029566 1.459875693562829 0.360394567970371
H13_1 H 0.055683247774132 0.918790754846215 0.603316566307914
H14_1 H 0.046916558352842 1.298503485949178 0.665648848581761
H11_1 H 0.018370512227441 1.099720007101245 0.370924844346742
H12_1 H 0.026107267811465 1.498955226204616 0.423515723886270
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            8
# Energy:          -5879.3003034 kJ/mol
# Relative energy: 0.9721511 kJ/mol
# Density:         1.023930521 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_8
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 17.276919774956088
_cell_length_b 4.382414560619331
_cell_length_c 10.366814335886787
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 70.686200925983229
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.697822368931196 0.204373219652438 -0.351146527027670
C4_0 C -0.666484725347888 0.281146992830202 -0.237258498157724
C6_0 C -0.612201411829578 0.194767241644814 -0.448100154667912
H2_0 H -0.734313671300838 0.371751445869419 -0.372854743017199
C5_0 C -0.580460039907260 0.169225998012788 -0.325513857551170
H9_0 H -0.667730540283256 0.528060045295670 -0.216066282546803
H10_0 H -0.696979451305766 0.160966041556911 -0.140808157807637
H13_0 H -0.592887040975186 0.409198294865030 -0.505624237678078
H14_0 H -0.599141919380963 0.004387918351276 -0.521204210820506
H11_0 H -0.527812205845364 0.310455403391530 -0.327556774687646
H12_0 H -0.568726493339651 -0.067488760380901 -0.303312365110761
H2_1 H -0.765400844930837 -0.128257401871223 -0.375706259877764
N2_1 N -0.801884097174115 -0.295894113669619 -0.397231285503828
C4_1 C -0.887554142768436 -0.304182085275034 -0.300376763460156
C6_1 C -0.833141423589549 -0.220295946653535 -0.511351606510672
C5_1 C -0.919213732416616 -0.331517880259202 -0.422961413640733
H9_1 H -0.900685143361035 -0.494009052837687 -0.226869898005608
H10_1 H -0.906774954229284 -0.089317720878519 -0.243321398512808
H13_1 H -0.802652630062085 -0.341349336188436 -0.607564119701878
H14_1 H -0.831808014370396 0.026433265958420 -0.532988174989693
H11_1 H -0.931003255107060 -0.568358368378489 -0.444769957014544
H12_1 H -0.971884331365531 -0.190732181130052 -0.421271772183050
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            9
# Energy:          -5879.2982278 kJ/mol
# Relative energy: 0.9742268 kJ/mol
# Density:         1.037532055 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_9
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 19.549526223711897
_cell_length_b 4.270207574895313
_cell_length_c 19.981378625821645
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 61.224256762990763
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.942256970269897 1.022278534175715 -0.581269891715778
C4_0 C 0.864412521725423 0.920902907942681 -0.570026679587208
C6_0 C 0.911547390509847 1.017094757779942 -0.496969907793234
H2_0 H 0.986502355949404 0.861182160451413 -0.610550061363770
C5_0 C 0.827423867095881 1.016932526248594 -0.485103638015469
H9_0 H 0.844428468852533 1.044418892622809 -0.605781125106215
H10_0 H 0.860920705706358 0.666644002859889 -0.577456174698154
H13_0 H 0.929479850309672 1.216200617900469 -0.474163680622769
H14_0 H 0.925644007406353 0.799169771600039 -0.476682907831495
H11_0 H 0.801632770274544 1.251668992293007 -0.474443401425309
H12_0 H 0.785715989106414 0.854704703566439 -0.442708879427441
H2_1 H 1.014180632786771 1.360541231854463 -0.638247650341880
N2_1 N 1.058639661213427 1.521118120621707 -0.667310480149068
C4_1 C 1.136638927294221 1.413963434964236 -0.680214560394351
C6_1 C 1.088207978444691 1.527865847660439 -0.751384378523564
C5_1 C 1.172796325771218 1.518010749997649 -0.764544550611339
H9_1 H 1.157624156744322 1.530780194254299 -0.644447632973097
H10_1 H 1.139749177247861 1.158623265189138 -0.674064679797975
H13_1 H 1.070642955493081 1.735277891546280 -0.771909353151764
H14_1 H 1.072791588873261 1.317565583784877 -0.773282525528030
H11_1 H 1.199632835264229 1.750538887742305 -0.774563130754757
H12_1 H 1.213437201988087 1.356336721011829 -0.808024459024742
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            10
# Energy:          -5879.2586425 kJ/mol
# Relative energy: 1.0138121 kJ/mol
# Density:         1.016495278 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_10
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P c'
_symmetry_Int_Tables_number 7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
_cell_length_a 5.358725675704298
_cell_length_b 9.221593529720357
_cell_length_c 7.566367145828234
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 93.790174231653282
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.981910973828197 0.207605454501962 0.652244719566751
C4_0 C -0.892152876270527 0.358535955735526 0.626911674391598
C6_0 C -1.245853084959367 0.258279535916074 0.627331323890468
H2_0 H -0.932767364895512 0.163131551808646 0.775902547651653
C5_0 C -1.153759845142111 0.399917545178246 0.543864127689394
H9_0 H -0.844632709886914 0.416326074854393 0.752393326579159
H10_0 H -0.733667773011878 0.368439821655402 0.542742861724780
H13_0 H -1.333958353418363 0.278060009311006 0.752821877163074
H14_0 H -1.369958494611305 0.187615672902084 0.544174906962197
H11_0 H -1.235725621492605 0.501758741400952 0.586414206257121
H12_0 H -1.163698488136807 0.396173980013380 0.398857196291157
H2_1 H -0.896211607029843 0.018322394704623 0.540308687127232
N2_1 N -0.837720862378719 -0.085700101894715 0.512081660555579
C4_1 C -0.569524317168581 -0.112768576604597 0.567449985954553
C6_1 C -0.911201531835716 -0.198174683343468 0.640795720298140
C5_1 C -0.643678279005426 -0.261066715959421 0.643099713591930
H9_1 H -0.442063079783025 -0.111069543865732 0.459492407578262
H10_1 H -0.496157384768519 -0.038623019150939 0.672793540091975
H13_1 H -1.066579429966521 -0.268271940108204 0.592014457602327
H14_1 H -0.953128674835737 -0.152993936279379 0.770295090285169
H11_1 H -0.628812572682072 -0.349259405956816 0.547146048453365
H12_1 H -0.554365768392251 -0.294058719932188 0.770967544794118
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            11
# Energy:          -5879.2380882 kJ/mol
# Relative energy: 1.0343664 kJ/mol
# Density:         1.01956233 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_11
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.167845855667760
_cell_length_b 4.386408763574586
_cell_length_c 10.386984789885823
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.216009298203446
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.604274865213558 0.207029152894889 0.201553232471080
C4_0 C -0.666829129675503 0.280800382468084 0.071858186277374
C6_0 C -0.775282817779056 0.200898414069948 0.255525346768176
H2_0 H -0.530884008859218 0.374631536373383 0.240672203428251
C5_0 C -0.838840288104136 0.171399803601095 0.117485210420996
H9_0 H -0.663792506871788 0.526962869664504 0.050187474740233
H10_0 H -0.606324422876584 0.158214294450410 -0.008614711027169
H13_0 H -0.813125232896976 0.416726393090106 0.302144946880669
H14_0 H -0.801792671049900 0.012694977137282 0.322974961989485
H11_0 H -0.943881996117806 0.312083072394246 0.092425546296577
H12_0 H -0.862776358251546 -0.065631496470871 0.090628306890975
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            12
# Energy:          -5879.2376464 kJ/mol
# Relative energy: 1.0348082 kJ/mol
# Density:         1.038097758 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_12
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 8.579426046153415
_cell_length_b 4.272363551410724
_cell_length_c 19.950637766112358
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.403158323024243
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.385382967915149 0.471697162970816 0.110041906185593
C4_0 C -0.229407360838666 0.568047323000580 0.138731191130552
C6_0 C -0.323446735260732 0.479272140612718 0.041322696907268
H2_0 H -0.473226194779829 0.633746722381575 0.117169529474691
C5_0 C -0.155585581245598 0.472198050657942 0.072427564021949
H9_0 H -0.220734544367690 0.821670701906805 0.148345394926570
H10_0 H -0.190694100262865 0.442475906734644 0.184600106056514
H13_0 H -0.349590690628361 0.699803629714355 0.014516731983239
H14_0 H -0.360643055461801 0.283589060144316 0.008701529033474
H11_0 H -0.070366039318781 0.631983868816276 0.051635738401915
H12_0 H -0.106409912151287 0.235518209094361 0.074468158832308
H2_1 H -0.529026552011618 0.133809050392865 0.130441229066900
N2_1 N -0.617660387864604 -0.027103890047823 0.137142084672158
C4_1 C -0.773918783177639 0.079022699476988 0.110661407998742
C6_1 C -0.676214093060003 -0.034013828507082 0.206423785935526
C5_1 C -0.845508573075056 -0.025092732690156 0.176892057496904
H9_1 H -0.816087569868577 -0.038048278193858 0.064256054481898
H10_1 H -0.780534591257334 0.334161284995923 0.102873543011775
H13_1 H -0.640650048237242 -0.241109808638600 0.235876060542773
H14_1 H -0.645404676824550 0.176378793468053 0.236120610663474
H11_1 H -0.899113226009929 -0.257574489793306 0.173531341688010
H12_1 H -0.926700085511657 0.136537830298185 0.199821531143555
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            13
# Energy:          -5879.2079609 kJ/mol
# Relative energy: 1.0644937 kJ/mol
# Density:         1.036924901 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_13
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 9.980363731268671
_cell_length_b 4.278021708117071
_cell_length_c 17.137956462954531
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.462711876603180
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.277597438943657 1.000825205620291 -0.691901733552944
C4_0 C 0.225826527842582 0.896247741882826 -0.613782720880230
C6_0 C 0.416201838949546 1.015054389453928 -0.661748641203818
H2_0 H 0.265384864848926 0.837706660830879 -0.735964804638320
C5_0 C 0.358166657561131 1.003569132318225 -0.577301367403772
H9_0 H 0.133078712688394 1.012978959202180 -0.593442432860036
H10_0 H 0.210755670838550 0.641414559850637 -0.610052938485305
H13_0 H 0.472741045399406 1.225009753254837 -0.679273931893738
H14_0 H 0.477581304069312 0.808364602559156 -0.676825213785793
H11_0 H 0.350481495181860 1.235036491910088 -0.550162929831634
H12_0 H 0.405485931299707 0.842816584282322 -0.536722964213547
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            14
# Energy:          -5879.1886400 kJ/mol
# Relative energy: 1.0838146 kJ/mol
# Density:         1.032820279 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 19.567904249688794
_cell_length_b 4.262666176020862
_cell_length_c 10.020826225622459
_cell_angle_alpha 89.999999999999986
_cell_angle_beta 61.472539731209658
_cell_angle_gamma 90.000000000000057
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.308127687764269 0.223820021254241 -0.836212262656782
C4_0 C 0.338079076546651 0.236792287541832 -1.003711950523237
C6_0 C 0.385710074203204 0.326330950612041 -0.858177293256301
H2_0 H 0.263752248714013 0.382656989751326 -0.775898715084148
C5_0 C 0.422146115107562 0.236041441416473 -1.027824523048359
H9_0 H 0.320206089860088 0.040119680876141 -1.050930941431960
H10_0 H 0.323524869372953 0.457529525189998 -1.041631579701823
H13_0 H 0.406304857140476 0.200525353327481 -0.788318386565226
H14_0 H 0.388680803877013 0.580590197779666 -0.841505748080803
H11_0 H 0.448087819705676 0.001268626742445 -1.051153705567645
H12_0 H 0.463412798196688 0.400984251991327 -1.110878957829485
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            15
# Energy:          -5879.1866564 kJ/mol
# Relative energy: 1.0857982 kJ/mol
# Density:         1.038367806 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 13.388115878636109
_cell_length_b 4.264483888748311
_cell_length_c 17.156330621686759
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 48.221273931065255
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.725340253796680 0.024513644134756 0.422281664485488
C4_0 C -0.586197858333379 0.031798007810393 0.381401932253645
C6_0 C -0.775898591049375 -0.087501803181525 0.525468158181143
H2_0 H -0.739310647597104 -0.134959305502216 0.384565225927631
C5_0 C -0.642792249711000 0.015501222884985 0.494541102129017
H9_0 H -0.526539324435695 -0.176732315168256 0.334956180433027
H10_0 H -0.528566087819121 0.241569076817533 0.335464738604685
H13_0 H -0.790912991657774 -0.343441135394297 0.535221836541866
H14_0 H -0.868139319960489 0.027999751197567 0.593567877372456
H11_0 H -0.595323623316920 -0.148927983949780 0.510303868417067
H12_0 H -0.649509959991008 0.246189564683634 0.525877243305800
H2_1 H -0.767194887972547 0.365056065707257 0.370976933042868
N2_1 N -0.781318417497575 0.526875474069647 0.333936378417349
C4_1 C -0.724142868472030 0.429089742517716 0.227673571320118
C6_1 C -0.918574146769978 0.520023769244755 0.371021903847309
C5_1 C -0.856556554702143 0.524455412478214 0.256321168493747
H9_1 H -0.704922783045040 0.174946672865071 0.214063550658545
H10_1 H -0.632681269919838 0.554961615735856 0.162841848842219
H13_1 H -0.972599901391685 0.300099357830353 0.411240379238868
H14_1 H -0.983250687015988 0.717324906775745 0.421357532362298
H11_1 H -0.898105341887427 0.362869332451625 0.234687827096844
H12_1 H -0.852578900862213 0.760504389496399 0.229136099213641
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            16
# Energy:          -5879.1545500 kJ/mol
# Relative energy: 1.1179046 kJ/mol
# Density:         1.028734043 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_16
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.285187000016997
_cell_length_b 17.150809328789911
_cell_length_c 8.138233287723606
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.099848706170405
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.724381207848632 0.652783707167443 0.808729924400448
C4_0 C -0.987792990360262 0.641716597984747 0.753141838505134
C6_0 C -0.662547112044437 0.570770416481407 0.761981365921094
H2_0 H -0.627274032332216 0.695652846863057 0.742739747586905
C5_0 C -0.948877929307775 0.552522680750712 0.758552681171370
H9_0 H -1.136186492817624 0.667073971002317 0.834202857551331
H10_0 H -1.014460027697914 0.662956858387416 0.627132119690365
H13_0 H -0.550086346741818 0.539009811727304 0.851458009220638
H14_0 H -0.567908562319247 0.565227922871356 0.639780935970214
H11_0 H -1.022221474974729 0.526357898859718 0.873450941633517
H12_0 H -1.015893949114985 0.518465839133950 0.654870792970161
H2_1 H -0.630326554840946 0.683760277580347 1.036539268385768
N2_1 N -0.551613263064981 0.697805903845017 1.147706520902235
C4_1 C -0.649524691706113 0.651587272495059 1.291514579992070
C6_1 C -0.294506104354482 0.664487562722520 1.170188266459477
C5_1 C -0.375114796422437 0.642800769281051 1.348457184033011
H9_1 H -0.733738452312614 0.595401220671910 1.256563130518508
H10_1 H -0.783971208298870 0.682835322291736 1.373641451504408
H13_1 H -0.256297432843151 0.612256288938270 1.094153097615627
H14_1 H -0.137051311265522 0.705553254235395 1.150771211951791
H11_1 H -0.316208207293758 0.585917372033552 1.394516987923466
H12_1 H -0.327602319799685 0.688208436330204 1.436936786186012
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            17
# Energy:          -5879.1428645 kJ/mol
# Relative energy: 1.1295900 kJ/mol
# Density:         1.032277564 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_17
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 20.212372326795148
_cell_length_b 4.277667076083612
_cell_length_c 19.537324789326004
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 119.549683763874341
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.168819236080257 1.219534191581241 -0.637790813740293
C4_0 C 0.178146264496999 1.311395145914660 -0.706162939004079
C6_0 C 0.252994891567590 1.228865863084807 -0.585689454905200
H2_0 H 0.139874322974269 1.382099795700161 -0.622997100878066
C5_0 C 0.262860437890726 1.216629047671224 -0.659176314996440
H9_0 H 0.141614578227009 1.183528243456050 -0.760931773309632
H10_0 H 0.170524565159705 1.564152260289656 -0.718682277574338
H13_0 H 0.276798271785992 1.035756451498092 -0.543287704399868
H14_0 H 0.273319846269345 1.450950490215831 -0.553361968577039
H11_0 H 0.273091474794334 0.979174607048960 -0.672867679209080
H12_0 H 0.304444039168497 1.375278384258083 -0.661003888607757
H2_1 H 0.112907219576662 0.881833876642006 -0.622244212270967
N2_1 N 0.083587652009704 0.721968597572946 -0.607165151620405
C4_1 C -0.000027282956127 0.716242082915302 -0.662394071736512
C6_1 C 0.069997887629588 0.831109985963876 -0.542644496783029
C5_1 C -0.014091979030448 0.729237983369696 -0.591583953983686
H9_1 H -0.021276106832634 0.925622060167205 -0.700021659856354
H10_1 H -0.020386807723440 0.508573003371559 -0.700300058074234
H13_1 H 0.076418799762219 1.086047209891909 -0.533538674167602
H14_1 H 0.104964738645155 0.714470945221749 -0.485720071950134
H11_1 H -0.057292418925660 0.892832423978371 -0.595106460858581
H12_1 H -0.024905205519326 0.498469094454250 -0.574823773609646
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            18
# Energy:          -5879.1367019 kJ/mol
# Relative energy: 1.1357527 kJ/mol
# Density:         1.036459151 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_18
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 9.969282846314430
_cell_length_b 4.279235658322195
_cell_length_c 34.329152464423558
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.957367349406155
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.280396045106802 0.499397570795594 -0.595786325863077
C4_0 C 0.418722680254981 0.485481615893491 -0.580745234486132
C6_0 C 0.227363014757964 0.603451224625091 -0.556757963503219
H2_0 H 0.268650874460977 0.662649123561095 -0.617760119366175
C5_0 C 0.359402988683116 0.496602111605586 -0.538568492962242
H9_0 H 0.475666554487103 0.275736198450091 -0.589512405300539
H10_0 H 0.480310579352927 0.692260055480497 -0.588268700474996
H13_0 H 0.134304981863877 0.486309197811904 -0.546603358985395
H14_0 H 0.212005235746840 0.858129967420642 -0.554869437281780
H11_0 H 0.351491693944452 0.265127619113803 -0.525027606088695
H12_0 H 0.406071426642942 0.657433084029110 -0.518302574570946
H2_1 H 0.238875067949476 0.163082474769689 -0.631874967222638
N2_1 N 0.226737945036639 -0.000757880133207 -0.653757952249084
C4_1 C 0.088450223608723 -0.012837565356371 -0.668836995271660
C6_1 C 0.280246475730450 0.099910347179790 -0.692868556465861
C5_1 C 0.148170396871383 -0.007471748184687 -0.710982706973560
H9_1 H 0.027881368947985 0.196300075051834 -0.661667340788298
H10_1 H 0.030433296236970 -0.220222609286564 -0.659775362706361
H13_1 H 0.295876400312708 0.354358081556128 -0.695074398636113
H14_1 H 0.373309623397711 -0.018187812635171 -0.702828694637315
H11_1 H 0.102239840540068 0.151391285766197 -0.731648588623377
H12_1 H 0.155518779364037 -0.240709389736430 -0.724034026766663
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            19
# Energy:          -5879.0896516 kJ/mol
# Relative energy: 1.1828030 kJ/mol
# Density:         1.024114028 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_19
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2'
_symmetry_Int_Tables_number 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/2,y+1/2,-z
4 x+1/2,-y+1/2,-z
_cell_length_a 8.140456229846672
_cell_length_b 16.745489476709565
_cell_length_c 5.433059293312256
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.839766772817899 0.666297970733069 0.726022878982970
C4_0 C 0.785460896481344 0.583103407835073 0.670816712994484
C6_0 C 0.773508245988348 0.658878263768568 0.981199031282820
H2_0 H 0.779977337282855 0.709618459906024 0.623060802450293
C5_0 C 0.764907916551373 0.567267004207307 0.949354446537144
H9_0 H 0.668258974542690 0.580321034121344 0.569985844329165
H10_0 H 0.876288672454954 0.546691190771239 0.571678291893750
H13_0 H 0.651217892705148 0.686215137066587 1.003533933713493
H14_0 H 0.854108019807145 0.682330109782640 1.126201239307120
H11_0 H 0.651988038311825 0.537482351854312 1.008631180002643
H12_0 H 0.870598028753586 0.536380110132783 1.030231645991978
H2_1 H 1.072006286027678 0.688385588294622 0.616079257588312
N2_1 N 1.180363462610863 0.691879029381457 0.516744451604651
C4_1 C 1.185332083646320 0.636933885774260 0.300661486760573
C6_1 C 1.322984280479355 0.648850740825656 0.626898772517535
C5_1 C 1.362960131082925 0.613845935324067 0.370614997836097
H9_1 H 1.099974755165389 0.586067977278824 0.317752763649861
H10_1 H 1.164727193964224 0.665568109549838 0.121469726519418
H13_1 H 1.286925301310151 0.602414407484447 0.760228133220128
H14_1 H 1.415690427016514 0.687690526420693 0.712325941442630
H11_1 H 1.395991882600798 0.550599873027805 0.360635155431085
H12_1 H 1.454667585425426 0.649547860999809 0.272353348377995
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            20
# Energy:          -5879.0818229 kJ/mol
# Relative energy: 1.1906317 kJ/mol
# Density:         1.016033542 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_20
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 10.287268500806135
_cell_length_b 4.391077896598914
_cell_length_c 16.525708568636713
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.689278786866967 0.435294880231408 0.321017342530264
C4_0 C -0.821152936312985 0.514973383255012 0.290142982132747
C6_0 C -0.640003706245108 0.417006142295657 0.236465454243413
H2_0 H -0.645537705924763 0.602666200629292 0.356079104605356
C5_0 C -0.781631421948339 0.394904866137054 0.205734920130564
H9_0 H -0.901994365776321 0.400832409548181 0.321184054180920
H10_0 H -0.839863633997817 0.762248122208380 0.290097517490254
H13_0 H -0.575002793393043 0.223437027112120 0.224486004552804
H14_0 H -0.591280044627911 0.627461565184336 0.216061684711438
H11_0 H -0.812525908345073 0.159148463000970 0.195536620722927
H12_0 H -0.808302822511996 0.532735701732670 0.153119755370691
H2_1 H -0.627572235411252 0.101994784405930 0.387400598303276
N2_1 N -0.583013566695303 -0.062705821766988 0.423031379054786
C4_1 C -0.452452323554794 0.027258507951639 0.454200560629298
C6_1 C -0.633309457943389 -0.076896220030687 0.507456177848950
C5_1 C -0.492010816194396 -0.085785253733288 0.539274227937561
H9_1 H -0.370082393726949 -0.086053013881357 0.424542125113568
H10_1 H -0.436142115262177 0.275357681259155 0.452394590339319
H13_1 H -0.695901379781360 -0.274380157221288 0.520189064288942
H14_1 H -0.685238748315921 0.131192667911699 0.526209902717253
H11_1 H -0.458134366996570 -0.317725020841223 0.551779779991382
H12_1 H -0.468202724273893 0.060456784475680 0.590861784404286
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            21
# Energy:          -5879.0762356 kJ/mol
# Relative energy: 1.1962190 kJ/mol
# Density:         1.006615009 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_21
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.476468271188449
_cell_length_b 16.843229271329854
_cell_length_c 10.190344680727021
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.281614098428804
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.093329210851453 0.588254481729413 0.274395425033138
C4_0 C -0.116218115269795 0.505163153838990 0.321938995688565
C6_0 C -0.042775523900992 0.557867618636354 0.143017963564939
H2_0 H 0.093233056310505 0.619241715108493 0.327300373113301
C5_0 C -0.157519223368794 0.475092136495038 0.176310772984957
H9_0 H 0.095533736593194 0.483345532194322 0.385642126430830
H10_0 H -0.304883859984393 0.495056189988708 0.374812734836721
H13_0 H 0.199208451727564 0.557977577985147 0.134995711610103
H14_0 H -0.173648804902780 0.588710763659569 0.055190053007721
H11_0 H -0.021623153614451 0.423666385715534 0.158266133025191
H12_0 H -0.396252918531949 0.464400190304510 0.129779423014765
H2_1 H -0.392185853547577 0.649352044328013 0.353505916466891
N2_1 N -0.542941737739047 0.674187245554360 0.407079289017431
C4_1 C -0.569216905325572 0.762198102934598 0.400845869667126
C6_1 C -0.438674508841275 0.678336651664151 0.554841120015825
C5_1 C -0.569190272244879 0.763448677138549 0.552634245343966
H9_1 H -0.772613510788401 0.784560707553492 0.332392406570437
H10_1 H -0.366786291800371 0.791732067596889 0.376289052319242
H13_1 H -0.536221175078189 0.632880374452874 0.611435305654534
H14_1 H -0.188426392189910 0.677130328465430 0.586858432766906
H11_1 H -0.800410819438264 0.764354476912382 0.573256743139316
H12_1 H -0.431892242576603 0.808423153002022 0.614417657075752
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            22
# Energy:          -5879.0753427 kJ/mol
# Relative energy: 1.1971119 kJ/mol
# Density:         1.004256587 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_22
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.639920454795556
_cell_length_b 4.455915757465744
_cell_length_c 19.158949170923666
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 113.404275839222421
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.349748523307044 0.722002867872954 0.626110151926691
C4_0 C -0.511484696359826 0.786485996265810 0.578132158301170
C6_0 C -0.385552326779780 0.704583276480270 0.694792068753701
H2_0 H -0.275041154700631 0.892478561256301 0.627413426349046
C5_0 C -0.554724893729685 0.668389251400730 0.642670855585431
H9_0 H -0.535224264409999 1.028114584870744 0.567266247294876
H10_0 H -0.557437081701121 0.667660835319190 0.523428298746580
H13_0 H -0.362059429320214 0.914802712373454 0.727915107590666
H14_0 H -0.330373397235775 0.518538282564250 0.733632859237149
H11_0 H -0.636321976572475 0.799183503634204 0.656666248578944
H12_0 H -0.590227371282840 0.432773775716453 0.634729341534988
H2_1 H -0.227964925787492 0.392673479742510 0.618235945228036
N2_1 N -0.152332726789933 0.223039538191810 0.620256163273807
C4_1 C 0.008353710504564 0.288199510311670 0.669888279985482
C6_1 C -0.112441179866336 0.207208844238910 0.552838564114960
C5_1 C 0.055590127614508 0.169652008172089 0.606743155464549
H9_1 H 0.031887711759817 0.530040939287691 0.680678185242858
H10_1 H 0.051654124180126 0.170450810652277 0.724713573947529
H13_1 H -0.133551659233957 0.418742718823681 0.520247759301696
H14_1 H -0.166507913550156 0.022820243404044 0.513268062754511
H11_1 H 0.139184173871542 0.299848737440894 0.594185407625339
H12_1 H 0.090482959326607 -0.066281681971161 0.615001636470848
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            23
# Energy:          -5879.0752415 kJ/mol
# Relative energy: 1.1972131 kJ/mol
# Density:         1.001338992 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_23
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 13.330237788956135
_cell_length_b 4.447732241635744
_cell_length_c 16.086110881072127
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 52.579888511897892
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -1.292711822609789 0.732258594569287 0.591353900008564
C4_0 C -1.245350728283452 0.722269051127598 0.480393813906617
C6_0 C -1.422019357657172 0.802552134543817 0.625522009241466
H2_0 H -1.252718947232064 0.900056307535042 0.607776411643574
C5_0 C -1.382851093482657 0.690433030537902 0.518580970047668
H9_0 H -1.201373774787338 0.934893164165227 0.437868837900129
H10_0 H -1.179742899982059 0.536984372679991 0.434005741234479
H13_0 H -1.443652959802432 1.045309077412870 0.637023217052141
H14_0 H -1.498652225585389 0.682967332453387 0.696042923710619
H11_0 H -1.411163169084241 0.826177725209217 0.479198034710537
H12_0 H -1.409599051473022 0.455827283512875 0.521061671382985
H2_1 H -1.238449088593662 0.400235058408873 0.632922765958051
N2_1 N -1.200130492205465 0.229807128217697 0.649988494126421
C4_1 C -1.071710822043498 0.293248654795565 0.618842277038468
C6_1 C -1.250980110479365 0.212442959776542 0.761759434074691
C5_1 C -1.114803769792869 0.175218836105917 0.726325647801548
H9_1 H -0.994451308731425 0.173492799074924 0.548643342432884
H10_1 H -1.048590253372551 0.535052269607467 0.608397428879947
H13_1 H -1.317541612900976 0.026903135282624 0.806174792752265
H14_1 H -1.295320694312867 0.423644747984908 0.805233625233767
H11_1 H -1.089470619106108 -0.060932094571587 0.723565335485610
H12_1 H -1.088009472914996 0.306309818234294 0.767650396546870
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            24
# Energy:          -5879.0576373 kJ/mol
# Relative energy: 1.2148173 kJ/mol
# Density:         1.005391779 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_24
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.102529826106590
_cell_length_b 4.425725263224217
_cell_length_c 21.040731347930237
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.032671995537115
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.402216086786742 0.695020568321968 0.400555147325830
C4_0 C -0.336555215324918 0.775404743292390 0.464150023177201
C6_0 C -0.230627969257449 0.679723989349053 0.374158893227451
H2_0 H -0.475136012869563 0.862079251745092 0.380518826414561
C5_0 C -0.164637059808292 0.660039373356236 0.442510972799970
H9_0 H -0.337691829276931 1.020802111671602 0.473287482165452
H10_0 H -0.397123248596145 0.660961753373386 0.504540293251616
H13_0 H -0.191389428981771 0.888446372332601 0.349535631138147
H14_0 H -0.206420270527687 0.486881022048913 0.342374447400913
H11_0 H -0.057556531629624 0.799336564503381 0.454005691514401
H12_0 H -0.141452115429876 0.426924848056695 0.457445879838628
H2_1 H -0.540028290209018 0.363366641556005 0.373497064128668
N2_1 N -0.611533960229334 0.193324434331483 0.353890052564756
C4_1 C -0.785048978515108 0.180928045956196 0.378101364444893
C6_1 C -0.671295483356396 0.255165661723808 0.288640993587820
C5_1 C -0.844070914013857 0.139028614211099 0.309177761891753
H9_1 H -0.828293449922936 0.395415907611272 0.399265838119195
H10_1 H -0.810698529812620 -0.002598007368103 0.412088816292713
H13_1 H -0.672162857519459 0.497784171934599 0.276506693570576
H14_1 H -0.605439602294216 0.132848344937456 0.250567727057493
H11_1 H -0.951288442799799 0.270203903155109 0.294378152951679
H12_1 H -0.862892296131099 -0.099145312558472 0.297010062640888
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            25
# Energy:          -5879.0563072 kJ/mol
# Relative energy: 1.2161474 kJ/mol
# Density:         1.019689697 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_25
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 17.436245022792434
_cell_length_b 4.377253559725315
_cell_length_c 10.278973987050126
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 71.464668877024096
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.050972888473956 0.184292335323145 -0.668714846455102
C4_0 C -0.082000874239779 0.268652851183769 -0.520583859844540
C6_0 C -0.135435488352552 0.164238128962651 -0.672630796627894
H2_0 H -0.015996069126592 0.351362543362610 -0.732116400774454
C5_0 C -0.166386261365408 0.147544335138062 -0.514197618107726
H9_0 H -0.051150915618019 0.156460550587746 -0.455558982855347
H10_0 H -0.081907157664752 0.517266990036694 -0.503364384078311
H13_0 H -0.147342744031462 -0.032394687895842 -0.729953648626469
H14_0 H -0.155734665130687 0.373463722831922 -0.712000546995656
H11_0 H -0.176822520479035 -0.087650434664818 -0.476098757364443
H12_0 H -0.218922562858975 0.287357546389050 -0.460339232106791
H12_1 H -0.281153746920967 0.686724672954967 -0.699277006101541
C5_1 C -0.332433406370035 0.833633108548136 -0.696777776413958
C4_1 C -0.417717603486465 0.724443549781663 -0.610417728247556
C6_1 C -0.364177985809618 0.819058576997456 -0.821013153369504
H11_1 H -0.319523613536694 1.067505887838731 -0.671797491927925
N2_1 N -0.448601015398085 0.810043817684133 -0.725135893242768
H9_1 H -0.447200096402139 0.842424143214049 -0.513027796266033
H10_1 H -0.419991471087367 0.476345309403311 -0.590942801147582
H13_1 H -0.350942173951627 1.013698627191369 -0.892460885145415
H14_1 H -0.345907597577850 0.607250354664989 -0.880993618419065
H2_1 H -0.484741816949021 0.644969416828560 -0.749167446066990
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            26
# Energy:          -5879.0540428 kJ/mol
# Relative energy: 1.2184118 kJ/mol
# Density:         1.028590755 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_26
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 9.997881609506118
_cell_length_b 4.293891399045632
_cell_length_c 8.595675440264973
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.627869023745887
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.223822843496251 0.478120562149398 -0.115263525214259
C4_0 C 0.278537951282315 0.379325813372472 -0.271489469770713
C6_0 C 0.086370981870529 0.488877307655614 -0.175961432677415
H2_0 H 0.235726113866801 0.314360853278486 -0.028085653084719
C5_0 C 0.147206393686096 0.485565470920369 -0.344140909522196
H9_0 H 0.371428141909439 0.498065443507964 -0.310768041207837
H10_0 H 0.294579091930445 0.125914278672385 -0.280692510141107
H13_0 H 0.027729300194844 0.694551754565129 -0.139613047968005
H14_0 H 0.026289933535882 0.279432236231211 -0.147933987978093
H11_0 H 0.154486118210685 0.718580426900746 -0.395688511793428
H12_0 H 0.102377804933928 0.327529289346227 -0.427259816256069
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            27
# Energy:          -5879.0035407 kJ/mol
# Relative energy: 1.2689139 kJ/mol
# Density:         1.005560992 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_27
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.648757523356055
_cell_length_b 4.410667639001425
_cell_length_c 19.333364521438675
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 66.454531933964788
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -1.245063787254013 0.233895707225779 0.924824354098407
C4_0 C -1.342164374913462 0.298205549226386 1.005409051127568
C6_0 C -1.108952729192482 0.227251602856852 0.942980378843072
H2_0 H -1.244398720871577 0.403536833426124 0.887317349964384
C5_0 C -1.212844651846266 0.190246160687795 1.027412530032834
H9_0 H -1.367542922251440 0.541449368415593 1.016982098188288
H10_0 H -1.449058836953900 0.171646605378167 1.028285077183226
H13_0 H -1.046221116869416 0.443584865111676 0.931077603935523
H14_0 H -1.028914943556784 0.043035039765818 0.915844161239682
H11_0 H -1.187327047005844 0.327995886730726 1.067971507873358
H12_0 H -1.225539060003704 -0.046941573953480 1.045722752599157
H2_1 H -1.261124353472500 -0.096346147974408 0.863713924146372
N2_1 N -1.259627673488284 -0.265267019138369 0.825877390202000
C4_1 C -1.394276683851527 -0.270203727756479 0.806539835409129
C6_1 C -1.160775511802451 -0.199878964725587 0.745615123605714
C5_1 C -1.288357946845289 -0.309282438673233 0.722481360698635
H9_1 H -1.456219545425482 -0.053150375898495 0.817704790435846
H10_1 H -1.475269579219160 -0.453309354926058 0.833479105870660
H13_1 H -1.136188748465991 0.043794342046855 0.734206744033356
H14_1 H -1.053440417579198 -0.324701367568060 0.723433071569324
H11_1 H -1.312232673243650 -0.173248647263427 0.681154452207061
H12_1 H -1.275117833625920 -0.547109199955315 0.704654343137986
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            28
# Energy:          -5878.9981789 kJ/mol
# Relative energy: 1.2742757 kJ/mol
# Density:         1.009678329 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_28
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 17.023011408476194
_cell_length_b 5.343947668533164
_cell_length_c 16.550762691430744
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 86.251145067263877
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.344136619473507 1.037767810614113 -0.316621820463710
C4_0 C 0.345627069804241 0.814079021693206 -0.370546972501062
C6_0 C 0.420506266628595 1.123232616962619 -0.356330251855910
H2_0 H 0.296023932466961 1.152839052960007 -0.324318439638863
C5_0 C 0.434600641679923 0.856176759288494 -0.390211121868608
H9_0 H 0.326686951538249 0.638521779896360 -0.340682191517206
H10_0 H 0.311168925471942 0.840277646426484 -0.424075887748402
H13_0 H 0.462680166300138 1.196781555592513 -0.314694440133607
H14_0 H 0.413749962415124 1.262010326569349 -0.404701733161204
H11_0 H 0.470900489859303 0.742771904538610 -0.352006810385702
H12_0 H 0.456927352310503 0.838438375968052 -0.453486387605715
H2_1 H 0.324850179723021 0.892451232431289 -0.208993107109784
N2_1 N 0.310891462796939 0.770600193511325 -0.161347613067866
C4_1 C 0.340699259692732 0.841117772219262 -0.081934541149439
C6_1 C 0.360418238165233 0.540320036166661 -0.163123551321003
C5_1 C 0.368347143430564 0.568244129575015 -0.071059165733057
H9_1 H 0.295683235581120 0.914618361289146 -0.037537401239637
H10_1 H 0.390298407047582 0.974229435757021 -0.087097131217656
H13_1 H 0.331898991601994 0.371230025999513 -0.185019753637071
H14_1 H 0.417370679799174 0.564050024609665 -0.198228848107496
H11_1 H 0.325077423148499 0.455462225367171 -0.035206997973179
H12_1 H 0.426600395081652 0.538864941010450 -0.048396684956690
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            29
# Energy:          -5878.9767317 kJ/mol
# Relative energy: 1.2957229 kJ/mol
# Density:         1.025980577 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_29
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P c'
_symmetry_Int_Tables_number 7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
_cell_length_a 5.285255201268141
_cell_length_b 8.620020357931066
_cell_length_c 8.117679272166651
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.111601880126258
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.359832914889698 0.195799017310894 0.104485891329447
C4_0 C -0.094940124320877 0.222289144653838 0.154954627494428
C6_0 C -0.422804335495979 0.360245135746197 0.144416236806600
H2_0 H -0.454224366604227 0.111653126620072 0.173879135798097
C5_0 C -0.136865841541759 0.398703527920660 0.136606300818249
H9_0 H -0.064120638183723 0.189249083254127 0.283921830604477
H10_0 H 0.051752354237817 0.167075005662183 0.076055282085883
H13_0 H -0.507527119367474 0.376494345450622 0.269238697698610
H14_0 H -0.543702423739112 0.417968459045585 0.055486726139091
H11_0 H -0.063426850793286 0.474652315014840 0.231962287382886
H12_0 H -0.073776148742473 0.442013266860193 0.015063499456376
H2_1 H -0.452528815194694 0.130262563515917 -0.123273752699365
N2_1 N -0.530562394682295 0.101286805957041 -0.234641585428312
C4_1 C -0.430485216764433 0.191259786024733 -0.379695428745389
C6_1 C -0.786690890322621 0.168311567043979 -0.258582210605525
C5_1 C -0.704367826981685 0.210993305516554 -0.437095332044179
H9_1 H -0.342811991516383 0.302254438957700 -0.345781331081200
H10_1 H -0.298192414162410 0.126992897271418 -0.461611439408487
H13_1 H -0.824860214736675 0.272444039143378 -0.182602416761831
H14_1 H -0.944995549435397 0.087074323877114 -0.239620159242302
H11_1 H -0.760761311078384 0.324850555037368 -0.482933276637326
H12_1 H -0.753629906184231 0.121496481645083 -0.526304819660227
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            30
# Energy:          -5878.9579861 kJ/mol
# Relative energy: 1.3144685 kJ/mol
# Density:         1.020842747 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_30
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b a 2'
_symmetry_Int_Tables_number 32
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
_cell_length_a 17.179497867111490
_cell_length_b 8.115606871120375
_cell_length_c 5.329040702136633
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.800129582289057 0.374744369173533 0.521194150087090
C4_0 C -0.834834311932612 0.346996250159378 0.774133846732376
C6_0 C -0.846400565730207 0.233785616884462 0.420661408294809
H2_0 H -0.814176107735767 0.488333914901533 0.444228504147767
C5_0 C -0.858301133877327 0.171486527138722 0.691770904444236
H9_0 H -0.794242446855371 0.359950692651283 0.932010969635136
H10_0 H -0.886094836863972 0.425406720176753 0.810764022326015
H13_0 H -0.814469816093854 0.152639928183155 0.291584859641293
H14_0 H -0.901178624312310 0.272347686186217 0.330609137965082
H11_0 H -0.814831042701379 0.078613555299140 0.742805776250350
H12_0 H -0.916303150289198 0.127882874587326 0.744726839943633
H2_1 H -0.694615112143537 0.282693554186801 0.447174195875782
N2_1 N -0.652096297851424 0.214374350119994 0.356301273280394
C4_1 C -0.639230725246067 0.266019349417207 0.091374310246802
C6_1 C -0.569858421745995 0.256419925314990 0.417249816132565
C5_1 C -0.550497740608366 0.252580575783525 0.133885860339564
H9_1 H -0.665783663226575 0.185626738196206 -0.050580581595182
H10_1 H -0.657541114612640 0.393899016056271 0.054599785328755
H13_1 H -0.540103779161278 0.167175516761712 0.539240055293120
H14_1 H -0.562702906566286 0.380505478630338 0.498400643203883
H11_1 H -0.526931349666264 0.133417531179633 0.073596585918367
H12_1 H -0.513808951330650 0.351373504091832 0.059455235108163
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            31
# Energy:          -5878.9466504 kJ/mol
# Relative energy: 1.3258042 kJ/mol
# Density:         1.014876466 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_31
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 17.276324953433235
_cell_length_b 5.310615400113703
_cell_length_c 8.145728959782463
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.699526855784388 0.051976783581375 0.181619772559721
C4_0 C 0.652815398807672 0.142923075509187 0.323781879521345
C6_0 C 0.669789999607190 -0.207968432502969 0.209767075436350
H2_0 H 0.684281964143761 0.127453387289927 0.068709883324926
C5_0 C 0.647658691912154 -0.131048998280726 0.386401419572728
H9_0 H 0.682265289553117 0.280410834771993 0.402907402278369
H10_0 H 0.595900365013977 0.219286953643656 0.287796272084966
H13_0 H 0.712463444082093 -0.359082362028317 0.193253108993298
H14_0 H 0.618282798240213 -0.252564638288349 0.135024123037645
H11_0 H 0.693526667595599 -0.172280956170518 0.475233910693153
H12_0 H 0.592119097646048 -0.197255751450920 0.434281463027214
H2_1 H 0.805193958697374 0.127081496061997 0.272368892915162
N2_1 N 0.848382531151478 0.212595628374862 0.340984553387964
C4_1 C 0.863809973113701 0.478246483679529 0.292524236616830
C6_1 C 0.929625094541699 0.144719517722567 0.298802943673936
C5_1 C 0.951485757817553 0.426749638062465 0.308315976435984
H9_1 H 0.847000759502210 0.519481667672136 0.164818238657796
H10_1 H 0.838030350007812 0.621334649918587 0.373008385115361
H13_1 H 0.936333735026184 0.068484195449259 0.173603831635045
H14_1 H 0.957721225873921 0.015006852558925 0.385435821985033
H11_1 H 0.989580922186567 0.502274594195194 0.212888172159350
H12_1 H 0.974261534021897 0.480080126631377 0.429079369287827
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            32
# Energy:          -5878.9402209 kJ/mol
# Relative energy: 1.3322337 kJ/mol
# Density:         1.023257196 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_32
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 18.030535621173627
_cell_length_b 4.279289149758053
_cell_length_c 10.001616865721758
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 73.845475759152464
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.310240936343163 0.477062818534525 -0.361118840110672
C4_0 C -0.387351690596438 0.579406085852952 -0.272577159586200
C6_0 C -0.340105622568831 0.482830657948746 -0.485970415933576
H2_0 H -0.266395599618426 0.637208557272000 -0.365528244529219
C5_0 C -0.423523201750622 0.482690931622338 -0.389511685324940
H9_0 H -0.407535668769638 0.457529326262061 -0.172152949081762
H10_0 H -0.390695564669595 0.833331135330769 -0.253246657535997
H13_0 H -0.322143908148534 0.284355738383523 -0.557365790072971
H14_0 H -0.326007417638227 0.700575708044636 -0.546548834265010
H11_0 H -0.448851710513791 0.248139727092778 -0.373840299363328
H12_0 H -0.464784622230804 0.643912499390900 -0.414788287056170
H2_1 H -0.239169247869554 0.137582267829902 -0.351019770243512
N2_1 N -0.195463837073438 -0.023449520100293 -0.355932697409143
C4_1 C -0.165295990887873 -0.022060819932161 -0.231473662282964
C6_1 C -0.118248637859097 0.076424553921222 -0.444870955596516
C5_1 C -0.081990489153910 -0.023792849080713 -0.328452716219902
H9_1 H -0.183585955713793 -0.221398618749638 -0.160706676969253
H10_1 H -0.178748080976367 0.194773276283648 -0.170049362561672
H13_1 H -0.098631594463385 -0.045233521286349 -0.545301850933610
H14_1 H -0.114226894003333 0.330496477732029 -0.464003958989969
H11_1 H -0.056955175705543 -0.258869989470433 -0.344998905808942
H12_1 H -0.040463469754306 0.135886371198651 -0.303017026391565
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            33
# Energy:          -5878.9382649 kJ/mol
# Relative energy: 1.3341897 kJ/mol
# Density:         1.003175905 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_33
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.550183774043138
_cell_length_b 5.324134162185722
_cell_length_c 16.630986488309812
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.039027188747724
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.676451314790770 0.772966126369143 0.191206880603226
C4_0 C -0.680313443253844 0.542104421035054 0.140616194699740
C6_0 C -0.829635445565010 0.853323785444088 0.161251531911924
H2_0 H -0.582434075904436 0.890272111988671 0.176014471587368
C5_0 C -0.857830702264401 0.581908351777903 0.132113363776936
H9_0 H -0.612961278034735 0.561492570415419 0.082534685216655
H10_0 H -0.641780262272865 0.369708531546691 0.170010306131353
H13_0 H -0.818683089184563 0.988229934830124 0.110996338505083
H14_0 H -0.912072556305369 0.931020643431480 0.207746007696418
H11_0 H -0.902869694517224 0.558027540322100 0.072174415801008
H12_0 H -0.929639043650970 0.471030031172693 0.175562315269940
H2_1 H -0.643581314145459 0.645124744748798 0.298622484526905
N2_1 N -0.624034407759004 0.531918959407267 0.348001818061685
C4_1 C -0.694074818684600 0.622428398077387 0.426498283894028
C6_1 C -0.727285440626569 0.306130961738862 0.353152469887726
C5_1 C -0.756431911818718 0.354532288916732 0.444366363878393
H9_1 H -0.609773550466855 0.701461342480590 0.467314683787487
H10_1 H -0.789670447492570 0.759200691697141 0.420217294629388
H13_1 H -0.670320856810526 0.129529427955064 0.333958388615214
H14_1 H -0.834728456281363 0.328344152276126 0.319969775466622
H11_1 H -0.678005584103011 0.245127851676616 0.480937232766889
H12_1 H -0.876664286987004 0.336451305020506 0.469661422299429
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            34
# Energy:          -5878.9066188 kJ/mol
# Relative energy: 1.3658358 kJ/mol
# Density:         1.030100564 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_34
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 34.581604398795669
_cell_length_b 4.272187048748960
_cell_length_c 9.967903628715890
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.379081103657455
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.097652128225193 0.222671785835280 0.794768854322750
C4_0 C 0.082670945528566 0.224357073559074 0.934615427755552
C6_0 C 0.058741019123901 0.316294902235102 0.743565203033741
H2_0 H 0.119301067178805 0.385638015050694 0.777441847446674
C5_0 C 0.040922636609343 0.215610998324331 0.878702548957974
H9_0 H 0.092318178789377 0.027119739556747 0.997151221271329
H10_0 H 0.088974048115673 0.443417603203905 0.988885673127089
H13_0 H 0.049109685126234 0.191452130585033 0.652955428295090
H14_0 H 0.056126102731350 0.570177821032565 0.725581768987899
H11_0 H 0.028826340940692 -0.021414676444333 0.875520211371243
H12_0 H 0.019825048923152 0.373584640344429 0.924235257765258
H2_1 H 0.133255026494764 -0.115206193051504 0.750231399849467
N2_1 N 0.155149866169420 -0.275988126821238 0.732653531020163
C4_1 C 0.193834838608259 -0.174973483399833 0.783506507677076
C6_1 C 0.170048329790113 -0.269132217876221 0.592633929996130
C5_1 C 0.211842427292247 -0.271453680085491 0.648177714282617
H9_1 H 0.203933239847871 -0.297820455004014 0.874160568505904
H10_1 H 0.195629662643811 0.079218163610251 0.801512671022576
H13_1 H 0.160905713192949 -0.466763413757983 0.529417634408514
H14_1 H 0.163105883801716 -0.050067383472214 0.539320418703899
H11_1 H 0.224371916664315 -0.506959461444489 0.651050323547824
H12_1 H 0.232593189992419 -0.110474194980670 0.602678524848322
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            35
# Energy:          -5878.9013812 kJ/mol
# Relative energy: 1.3710734 kJ/mol
# Density:         0.9905785778 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_35
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 4_1/a'
_symmetry_Int_Tables_number 88
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -y,x+1/2,z+1/4
4 y+1/2,-x,z+3/4
5 -x,-y+1/2,-z+1/4
6 x+1/2,y,-z+3/4
7 y,-x,-z
8 -y+1/2,x+1/2,-z+1/2
9 x+1/2,y+1/2,z+1/2
10 -x,-y,z
11 -y+1/2,x,z+3/4
12 y,-x+1/2,z+1/4
13 -x+1/2,-y,-z+3/4
14 x,y+1/2,-z+1/4
15 y+1/2,-x+1/2,-z+1/2
16 -y,x,-z
_cell_length_a 26.064925940420675
_cell_length_b 26.064925940420675
_cell_length_c 4.508140272275790
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.645561638576123 -0.583731732129626 -1.754919205600363
C4_0 C 0.591145022897873 -0.588681436439888 -1.656820542966552
C6_0 C 0.638994046046447 -0.527068367578248 -1.782294243931281
H2_0 H 0.671669988395119 -0.594142064868485 -1.590233233237900
C5_0 C 0.580165296176153 -0.534097780192987 -1.774569687704936
H9_0 H 0.569861090490174 -0.620563945991624 -1.758682868619829
H10_0 H 0.587305777026602 -0.591649273658191 -1.413784315926714
H13_0 H 0.655661976816797 -0.510288726658647 -1.984395458777009
H14_0 H 0.653660262384565 -0.505633126385682 -1.589020789054736
H11_0 H 0.563010607861347 -0.534213898679559 -1.996262097226892
H12_0 H 0.558206089229913 -0.508230707920025 -1.631426027145430
H2_1 H 0.689876195992412 -0.603994738895787 -2.088752188621966
N2_1 N 0.714874313043331 -0.607291838941452 -2.266336151650830
C4_1 C 0.761678405898988 -0.574759557623492 -2.256924053920404
C6_1 C 0.747125611089353 -0.654265437949572 -2.278383335972593
C5_1 C 0.793269683650766 -0.620769600171875 -2.374101849253545
H9_1 H 0.759881522063239 -0.540031129679332 -2.395105221410508
H10_1 H 0.773043874516907 -0.563387608370095 -2.030173186045790
H13_1 H 0.733569226014140 -0.683767558528437 -2.434206350591493
H14_1 H 0.753125761298600 -0.672371308048338 -2.059636206749876
H11_1 H 0.797966010293342 -0.619712651099291 -2.615615947467208
H12_1 H 0.830445484638502 -0.628604078012401 -2.271054770632058
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            36
# Energy:          -5878.8902158 kJ/mol
# Relative energy: 1.3822388 kJ/mol
# Density:         1.035012966 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_36
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.264500511486064
_cell_length_b 34.586863988352505
_cell_length_c 5.432146018990441
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 66.152438862217338
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.765157372082877 0.404911075481887 0.531438161282005
C4_0 C -0.925663322952503 0.419421661684439 0.813668575110180
C6_0 C -0.613860007144824 0.443816643595851 0.437306718606691
H2_0 H -0.585431059353833 0.383201289217524 0.501478269689348
C5_0 C -0.861279768581017 0.461416762001653 0.707929093337929
H9_0 H -1.193310215641399 0.410442563121238 0.924763081104449
H10_0 H -0.780814542274857 0.411910137433329 0.935267121933570
H13_0 H -0.637423795286946 0.454072628150660 0.253818577625708
H14_0 H -0.342819429590173 0.445910051455668 0.407022654717767
H11_0 H -1.087838272719887 0.474772669283046 0.696175783824640
H12_0 H -0.752119181319682 0.481439457348907 0.808093808723650
H2_1 H -1.052541203480259 0.369101138434000 0.437013199458579
N2_1 N -1.201656151342080 0.347217964162986 0.409361822281707
C4_1 C -1.071143280100624 0.331883588063706 0.129260219582376
C6_1 C -1.148544389248560 0.308671217575108 0.509083598144915
C5_1 C -1.117067409560077 0.290202730891328 0.240893185450590
H9_1 H -1.223663740312035 0.340371938475928 0.016575179042422
H10_1 H -0.800826223676115 0.339216429868249 0.006996332319458
H13_1 H -1.361155591671546 0.298863870709197 0.693880354903346
H14_1 H -0.908795875400924 0.306869878019080 0.539860756574673
H11_1 H -1.355900333497939 0.276743539393612 0.253918721617599
H12_1 H -0.905304347169866 0.269955223955555 0.143883327826597
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            37
# Energy:          -5878.8750601 kJ/mol
# Relative energy: 1.3973945 kJ/mol
# Density:         0.9882953722 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_37
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.335238555154529
_cell_length_b 4.528368452652854
_cell_length_c 15.884970020061544
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.052358166498891
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.088625458280885 0.238774943041215 0.302243067453387
C4_0 C -0.347029692694134 0.180703712416849 0.335043634689106
C6_0 C 0.003771825411525 0.259113094348817 0.389978289944758
H2_0 H -0.011319998537436 0.067947996642094 0.266472687398716
C5_0 C -0.269228092652866 0.301304187717128 0.421812870410655
H9_0 H -0.496264730650621 0.297266534902300 0.301805309988835
H10_0 H -0.394575246848943 -0.056473597676920 0.337332889904197
H13_0 H 0.136585651605493 0.440050404051261 0.401028154303786
H14_0 H 0.087258050824856 0.051518086152963 0.412755745012329
H11_0 H -0.318431577764799 0.534384448748699 0.430409472153144
H12_0 H -0.329081570220486 0.177239773247322 0.477784003311554
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            38
# Energy:          -5878.8597065 kJ/mol
# Relative energy: 1.4127481 kJ/mol
# Density:         0.9923584475 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_38
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.328445497922881
_cell_length_b 4.496909020725157
_cell_length_c 31.901572333584923
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.080427205425423
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.589081398958878 0.739701804046092 0.401478379068195
C4_0 C -0.496219159231921 0.754448149256616 0.445187910968017
C6_0 C -0.848655367909449 0.685936624664853 0.417707628245845
H2_0 H -0.514302254435238 0.567917979409130 0.383311135674207
C5_0 C -0.768767888874888 0.802474010993845 0.461079161697021
H9_0 H -0.416332186318400 0.542464233530763 0.456214357531747
H10_0 H -0.360101178414387 0.932838988803269 0.450990565802895
H13_0 H -0.900182091684115 0.448174540767590 0.418522296265369
H14_0 H -0.996178015004945 0.807931080612226 0.401317993634487
H11_0 H -0.830862700114317 0.677184733558975 0.488783070938752
H12_0 H -0.813951447744113 1.038053277477234 0.465651072230918
H2_1 H -0.488075294453167 1.067641342819843 0.366837812357582
N2_1 N -0.413852362227634 1.239859860203247 0.348693739728477
C4_1 C -0.153749981012016 1.188490350107143 0.332543285923995
C6_1 C -0.506237770668087 1.253642118511681 0.304952940436295
C5_1 C -0.233866241760569 1.304878435991160 0.289175279693446
H9_1 H -0.100780694722611 0.951203879635097 0.331649463467228
H10_1 H -0.007141270366581 1.311394288867779 0.349023557548459
H13_1 H -0.584500918670718 1.041094525229315 0.293861542155067
H14_1 H -0.643639130987199 1.430775955285638 0.299149269016359
H11_1 H -0.170161546947827 1.180912748516639 0.261465567102842
H12_1 H -0.190903901925475 1.541309064452121 0.284794520828090
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            39
# Energy:          -5878.8569773 kJ/mol
# Relative energy: 1.4154773 kJ/mol
# Density:         1.01677388 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_39
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.455880378556605
_cell_length_b 4.274259582406017
_cell_length_c 20.641137549504418
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.238268915591874
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.880456204830938 0.473007138288678 0.633874476261803
C4_0 C -0.830074980977418 0.479532673248922 0.702745243323166
C6_0 C -0.718890736149083 0.572134187946781 0.612823358318008
H2_0 H -0.968532879571818 0.633371019851848 0.622945094586587
C5_0 C -0.655296563505730 0.475340322141547 0.679793872787660
H9_0 H -0.861738022979587 0.698623348812286 0.727998595053248
H10_0 H -0.872368505629962 0.281697773601270 0.732274837037225
H13_0 H -0.709591144446168 0.826009605211225 0.604180387496686
H14_0 H -0.671647390022110 0.448552835348875 0.570025130746876
H11_0 H -0.573469664942703 0.635757011050398 0.703573156586068
H12_0 H -0.604625974156628 0.239380318120046 0.679587218034072
H2_1 H -1.022776387321587 0.132177468029939 0.611694286109606
N2_1 N -1.111329056115033 -0.028343839610178 0.601869883212648
C4_1 C -1.267458121500750 0.049404321655627 0.632176698610190
C6_1 C -1.180834716604167 0.010313950511158 0.536304066034818
C5_1 C -1.347943393613806 -0.017370820611861 0.566873627399354
H9_1 H -1.277413270317131 0.296999801801606 0.646769210516061
H10_1 H -1.301427240700595 -0.098277142654316 0.673661750011103
H13_1 H -1.158570444089687 0.243593647768211 0.515320983618959
H14_1 H -1.144799654007720 -0.167210723163311 0.500574427937735
H11_1 H -1.438176943268493 0.147466297901825 0.550684774307280
H12_1 H -1.395150571211119 -0.255709491482004 0.564183706353472
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            40
# Energy:          -5878.8481683 kJ/mol
# Relative energy: 1.4242863 kJ/mol
# Density:         1.024086663 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_40
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.354843219933802
_cell_length_b 8.160041988534990
_cell_length_c 17.128801064001241
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 81.708509855886518
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.463174849140599 0.690119609479008 -0.308638456088989
C4_0 C -0.336789071584539 0.834628988710693 -0.350692747359721
C6_0 C -0.652470542471849 0.688985293011542 -0.364589427656820
H2_0 H -0.355394065036617 0.584485799214346 -0.310904332685788
C5_0 C -0.578457303704376 0.867112969494540 -0.387932624356414
H9_0 H -0.278013399158190 0.929995916299458 -0.311835932493099
H10_0 H -0.174366005342736 0.801667375692443 -0.395009735767530
H13_0 H -0.847653084803372 0.665018914204736 -0.337527684846768
H14_0 H -0.604085236278179 0.603104021241977 -0.414160841780472
H11_0 H -0.702057469407599 0.957163756235040 -0.354315900058779
H12_0 H -0.556047034229267 0.897958951106749 -0.450739019747384
H2_1 H -0.651185768415957 0.791269976829332 -0.212356486688410
N2_1 N -0.773419104720918 0.850567268926399 -0.168888970820237
C4_1 C -0.752554943637196 0.793108233145623 -0.087383108742154
C6_1 C -1.036143627866562 0.784982142754760 -0.161012135829482
C5_1 C -1.042520638286729 0.774389603133905 -0.070656349866567
H9_1 H -0.653258886387486 0.675134821972608 -0.086076981489970
H10_1 H -0.664927166230195 0.881392825734755 -0.051161393240616
H13_1 H -1.047413786720369 0.663568412700046 -0.188530056609864
H14_1 H -1.173265290231635 0.866061015487587 -0.183370799133808
H11_1 H -1.117269128292321 0.661733766131661 -0.041456967843061
H12_1 H -1.135590334684842 0.880077407633643 -0.039414617319438
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            41
# Energy:          -5878.8447855 kJ/mol
# Relative energy: 1.4276691 kJ/mol
# Density:         1.02826963 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_41
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 9.948689102814468
_cell_length_b 4.289707839535876
_cell_length_c 34.568115012376417
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.323768692111756
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.455394392753409 0.250807994533110 0.652560473117064
C4_0 C -0.315240027471510 0.229500340792997 0.667757098477236
C6_0 C -0.503793839879185 0.347514254016931 0.691472159208094
H2_0 H -0.469046670923489 0.416698417347255 0.631041945418409
C5_0 C -0.369940067679913 0.233476424650319 0.709507007645796
H9_0 H -0.260380802575742 0.020414259833952 0.658511820219852
H10_0 H -0.253130322092847 0.435315956912492 0.661118094753150
H13_0 H -0.596313460815040 0.230709841312233 0.700900454933233
H14_0 H -0.517928055052824 0.601476093480765 0.694222040450580
H11_0 H -0.377737412030811 0.000078755466945 0.722202332929913
H12_0 H -0.320064618284560 0.388609163057765 0.730228135319947
H2_1 H -0.501749732427143 -0.084088729571656 0.616867652975733
N2_1 N -0.515984098094424 -0.248274493391808 0.595166482973863
C4_1 C -0.656776764239416 -0.265498161380964 0.580308461498807
C6_1 C -0.468948294879490 -0.144791386043777 0.556360334861351
C5_1 C -0.603723661884405 -0.253417392341323 0.538410204853746
H9_1 H -0.711565620812029 -0.476100079629547 0.589047534299957
H10_1 H -0.718307756713743 -0.060720337168392 0.587807753724408
H13_1 H -0.376978351292931 -0.260866731353697 0.546267464845017
H14_1 H -0.454323029033945 0.109365150311644 0.554385346790351
H11_1 H -0.597236109469758 -0.484093570654274 0.524928911008452
H12_1 H -0.654009892214812 -0.093532887717294 0.518357376787229
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            42
# Energy:          -5878.8236191 kJ/mol
# Relative energy: 1.4488355 kJ/mol
# Density:         0.9778179634 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_42
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 5.363457039098088
_cell_length_b 4.553463204000510
_cell_length_c 7.942947392088497
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.490536119937985
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N  0.915197445948634 -0.658502898984808 -0.605110828273821
C4_0 C  1.004902315415364 -0.647157089262045 -0.780770117655645
C6_0 C  0.654859069867548 -0.700360932651832 -0.670317432496546
H2_0 H  0.985653570364986 -0.831364862936681 -0.532416127103080
C5_0 C  0.734846202073317 -0.586226729349242 -0.844064376840573
H9_0 H  1.076267365752741 -0.859655766366820 -0.825748119809221
H10_0 H  1.145736444645635 -0.477309344491927 -0.803723085684094
H13_0 H  0.596874745508307 -0.932961340155202 -0.674885651925983
H14_0 H  0.512837813607792 -0.575124407252392 -0.603764441551426
H11_0 H  0.666810639345671 -0.704871851840436 -0.955949612414183
H12_0 H  0.698061606015862 -0.351051013158616 -0.860538799709773
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            43
# Energy:          -5878.8227768 kJ/mol
# Relative energy: 1.4496778 kJ/mol
# Density:         1.028237215 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_43
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 34.691070616394185
_cell_length_b 4.259368442351036
_cell_length_c 9.984343333011848
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.310798628652961
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.152570394676919 0.723798500894104 -0.952776548629138
C4_0 C -0.191085687113236 0.825562853527716 -1.003595629225034
C6_0 C -0.167556617567222 0.726287151075529 -0.813139527895498
H2_0 H -0.130664817941609 0.884599295160151 -0.969658385221192
C5_0 C -0.209171360053337 0.725913339257659 -0.868945656408160
H9_0 H -0.192938795917782 1.080845841794621 -1.020875638683097
H10_0 H -0.200999961245872 0.703500067353645 -1.094403613469818
H13_0 H -0.160691785179538 0.944088156286836 -0.758439641162133
H14_0 H -0.158506049552604 0.525949502334776 -0.751178430360031
H11_0 H -0.229787833607613 0.887224335802290 -0.822935783966867
H12_0 H -0.221803485345209 0.490202839518554 -0.873002465321926
H2_1 H -0.116951762004309 0.384116326333070 -0.997766421131137
N2_1 N -0.094998931009594 0.224178251373342 -1.015478464154996
C4_1 C -0.056487248278597 0.328225827452324 -0.965319726680295
C6_1 C -0.080305687223920 0.231645317162173 -1.155538933527307
C5_1 C -0.038578589051395 0.233717696032447 -1.100873987170988
H9_1 H -0.046177523857314 0.204876897724955 -0.875221128261057
H10_1 H -0.054989694997054 0.583206117179183 -0.947090579869031
H13_1 H -0.089192502258904 0.032064945979119 -1.218225040074971
H14_1 H -0.087623699606852 0.450246634813838 -1.208932704002524
H11_1 H -0.025604766342855 -0.000778843955113 -1.098590732903490
H12_1 H -0.018262094069469 0.397943325742496 -1.146527995643923
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            44
# Energy:          -5878.8112846 kJ/mol
# Relative energy: 1.4611700 kJ/mol
# Density:         1.026658997 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_44
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 69.291684165537660
_cell_length_b 9.963694285918310
_cell_length_c 4.280274429834538
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.673657074905056 -0.550161836719608 0.036187987034070
C4_0 C -0.666025639638987 -0.689911123805805 0.047901176807094
C6_0 C -0.654352533762191 -0.500112259083532 -0.063764242672691
H2_0 H -0.684502243685227 -0.535653018101584 -0.127616187362756
C5_0 C -0.645211111464379 -0.634248527414809 0.041530981126659
H9_0 H -0.670412172164420 -0.747042319065065 0.255495976215535
H10_0 H -0.669544753732745 -0.749901212661624 -0.160901040356486
H13_0 H -0.649527213978584 -0.408351778476033 0.055656210003631
H14_0 H -0.653284125529101 -0.483946560193546 -0.318007465242536
H11_0 H -0.638670170019548 -0.628600016783058 0.274256572850494
H12_0 H -0.634985145697291 -0.682036293911999 -0.118632184431207
H2_1 H -0.691521077282145 -0.504567652945847 0.372216623646189
N2_1 N -0.702327378591621 -0.489364685478904 0.536368027674639
C4_1 C -0.721726132505400 -0.537713146915749 0.436469108628188
C6_1 C -0.709722588381431 -0.348959761563256 0.548189326577452
C5_1 C -0.730618086448075 -0.403036134437830 0.543458804127723
H9_1 H -0.722853156402334 -0.553254360049500 0.182177255031945
H10_1 H -0.726693449781679 -0.629378005284659 0.555100148501809
H13_1 H -0.706158481961263 -0.289427686626435 0.338872880558815
H14_1 H -0.705195330427497 -0.292016307415020 0.755296383006723
H11_1 H -0.740837501615952 -0.354412408107931 0.384633258637615
H12_1 H -0.737065933666699 -0.408445371884915 0.776786330837096
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            45
# Energy:          -5878.7937909 kJ/mol
# Relative energy: 1.4786637 kJ/mol
# Density:         1.031053476 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_45
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.282972018358993
_cell_length_b 34.539060312502926
_cell_length_c 5.510326029608405
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 64.482543348712909
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -1.700579639687718 0.347521952449793 0.924512477785688
C4_0 C -1.844270445737148 0.308138307015629 1.017410615157011
C6_0 C -1.523049177078562 0.333225497261629 0.642441880212944
H2_0 H -1.884260384236561 0.368822067388138 0.954198998365006
C5_0 C -1.579542227156153 0.291101299311566 0.747212342690065
H9_0 H -1.827359022795758 0.298367991592313 1.201329989826032
H10_0 H -2.114104522461414 0.304844123040183 1.046263788444096
H13_0 H -1.254750234440809 0.343225968097316 0.532645329806286
H14_0 H -1.663192992956113 0.339833977214543 0.520084301727199
H11_0 H -1.351355426933051 0.278726573585123 0.759856870807223
H12_0 H -1.676680835317351 0.270442222268232 0.645561711248663
H2_1 H -1.418266229775228 0.383021535319581 1.020208071683051
N2_1 N -1.270576766682546 0.405160574870416 1.044904551055495
C4_1 C -1.330651298365269 0.443491153884772 0.947673174875607
C6_1 C -1.407780608529874 0.420545505110397 1.324738000258799
C5_1 C -1.370203602390674 0.462245346223751 1.214112643504168
H9_1 H -1.116080417413222 0.453729136564529 0.761431511192682
H10_1 H -1.571060743399359 0.444468782636945 0.920846480796876
H13_1 H -1.253125811326941 0.412780723528053 1.432911678962553
H14_1 H -1.678919389466847 0.412450693032112 1.451084985046061
H11_1 H -1.133421052512444 0.476564599841827 1.197299951271150
H12_1 H -1.589115449527236 0.481878481723610 1.314163942471263
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            46
# Energy:          -5878.7868275 kJ/mol
# Relative energy: 1.4856271 kJ/mol
# Density:         1.021310893 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_46
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 18.070633191205619
_cell_length_b 4.279784220734604
_cell_length_c 10.010214167442479
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 106.408064797356133
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.690519320383151 0.276895787578217 -0.111654973976019
C4_0 C -0.613290257367805 0.177543486562390 -0.022145677857562
C6_0 C -0.660792133995528 0.267793525399051 -0.236249383672791
H2_0 H -0.734107197321979 0.116261482295840 -0.115424977411225
C5_0 C -0.577411490001662 0.271276939837471 -0.139404245886508
H9_0 H -0.593182698134033 0.302312856674520 0.077621822986137
H10_0 H -0.609639928579892 -0.075880591925497 -0.001530363231618
H13_0 H -0.679072044163390 0.464008348899590 -0.308887241346573
H14_0 H -0.674612911853991 0.048210640633747 -0.295580884652322
H11_0 H -0.552309560715801 0.506228532595506 -0.125038337739873
H12_0 H -0.536046065304898 0.109517517321096 -0.163430182487544
H2_1 H -0.761825478118748 0.615369800905169 -0.102737204919564
N2_1 N -0.804993129870451 0.778036322645663 -0.106795797601571
C4_1 C -0.882539957412948 0.685667201242560 -0.197168692188055
C6_1 C -0.835174767634632 0.774341537582149 0.017214567061894
C5_1 C -0.918335511245421 0.784756595531608 -0.080450791752812
H9_1 H -0.887810766258910 0.432452401577977 -0.218263108119369
H10_1 H -0.901516009307359 0.811447540260709 -0.296712392307359
H13_1 H -0.822838261492166 0.554644969291508 0.076824574797580
H14_1 H -0.815951500091138 0.970035628892690 0.089777389547287
H11_1 H -0.960659385804754 0.627015734776105 -0.056893310110779
H12_1 H -0.942262960698437 1.021730797502289 -0.095148790150284
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            47
# Energy:          -5878.7799239 kJ/mol
# Relative energy: 1.4925307 kJ/mol
# Density:         1.024411154 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_47
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 10.023083794698818
_cell_length_b 4.248920400816457
_cell_length_c 17.385416394998629
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.109485845695198 0.763768169619143 0.772821571688633
C4_0 C -0.159186698811916 0.665860261083105 0.850082839911874
C6_0 C 0.030667337456418 0.737915313108027 0.800958800780521
H2_0 H -0.131947781083931 0.605154138771677 0.729301036130580
C5_0 C -0.020780775845475 0.741422551046563 0.884686629711323
H9_0 H -0.245120639409110 0.801208468250963 0.871420538394053
H10_0 H -0.183481023743786 0.413167552489274 0.853251011964317
H13_0 H 0.097051019411662 0.930080915740950 0.782954069187267
H14_0 H 0.078168531341755 0.512459524937124 0.785698255163008
H11_0 H -0.016170540383872 0.975981617453765 0.910816123468568
H12_0 H 0.022182855014454 0.569876620117640 0.924571542262988
H2_1 H -0.154060518473741 1.103565837268787 0.700932891069079
N2_1 N -0.174586664670747 1.265119543764786 0.657789937429833
C4_1 C -0.312477432585727 1.242377666767811 0.626234415690027
C6_1 C -0.119573056067373 1.180143901226474 0.580909531602825
C5_1 C -0.254993440206132 1.266447794733469 0.543984846747414
H9_1 H -0.359614149195398 1.012332210656216 0.637192029846883
H10_1 H -0.381106824065931 1.428122709147959 0.645376854135816
H13_1 H -0.096505904954239 0.927301814143597 0.575371092002821
H14_1 H -0.031493872473205 1.316064564833382 0.563242513020426
H11_1 H -0.295165533947973 1.107126059218193 0.500271968423540
H12_1 H -0.256778982417043 1.507795508719197 0.521753716768205
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            48
# Energy:          -5878.7776825 kJ/mol
# Relative energy: 1.4947721 kJ/mol
# Density:         1.025262798 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_48
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 17.926530013812119
_cell_length_b 4.248217151273517
_cell_length_c 10.017514602413121
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 75.861607508337755
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.057976437505209 0.513442611158492 -0.691799218403745
C4_0 C -0.086810474951847 0.476822189524203 -0.539795004279878
C6_0 C -0.134821107467407 0.415997162350054 -0.710209946989646
H2_0 H -0.014042819801937 0.357879104505272 -0.734506077457249
C5_0 C -0.170258234092365 0.482317302741232 -0.556060676811386
H9_0 H -0.071474578563487 0.248201732825755 -0.501820882794364
H10_0 H -0.069414035388849 0.664411046962834 -0.478214990324872
H13_0 H -0.137388372314790 0.164589844803001 -0.735897353504478
H14_0 H -0.155977573869169 0.555509212356112 -0.785864772767183
H11_0 H -0.210265485895230 0.307694572104335 -0.498220510490186
H12_0 H -0.196567311604298 0.716279532660064 -0.537763354807621
H12_1 H -0.286181829906135 0.863292387165444 -0.686107501356491
C5_1 C -0.329509038543257 1.020996491253040 -0.709766309355228
C4_1 C -0.365606483255011 0.927489890769006 -0.829341057373890
C6_1 C -0.412139527349522 1.000749799394352 -0.617386870257410
H11_1 H -0.307056770206716 1.262073370881401 -0.719706136508580
N2_1 N -0.442871578632388 1.013921790397882 -0.742687728340284
H9_1 H -0.347550440215693 1.059650029416687 -0.926164521134124
H10_1 H -0.359728554533122 0.673698758803709 -0.852892271373250
H13_1 H -0.431698464305867 1.191312188626522 -0.542892211604844
H14_1 H -0.423383355424872 0.774192571992665 -0.562525137378713
H2_1 H -0.485711542981959 0.850068430798324 -0.743598091060900
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            49
# Energy:          -5878.7750868 kJ/mol
# Relative energy: 1.4973678 kJ/mol
# Density:         1.044185148 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_49
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4_2/n'
_symmetry_Int_Tables_number 86
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y+1/2,x+1/2,z+1/2
4 y+1/2,-x+1/2,z+1/2
5 -x+1/2,-y+1/2,-z+1/2
6 x+1/2,y+1/2,-z+1/2
7 y,-x,-z
8 -y,x,-z
_cell_length_a 11.654705356538102
_cell_length_b 11.654705356538102
_cell_length_c 5.347604044539494
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.052027291979890 0.172276140600705 1.053660797375561
C4_0 C 0.054842142586402 0.213732081321939 1.317608344764368
C6_0 C 0.114947570497682 0.277098215118485 0.971319831190942
H2_0 H 0.098154319999071 0.097202519483237 1.026515185583958
C5_0 C 0.089424940943235 0.334654941638116 1.225660900101999
H9_0 H -0.026957775919608 0.205673564902293 1.418207637752052
H10_0 H 0.121928460133086 0.172431327470678 1.431365961674486
H13_0 H 0.079734419765727 0.318233344218541 0.803220694832388
H14_0 H 0.207216831073316 0.262146890077808 0.941238352204687
H11_0 H 0.017027839887966 0.394526633625427 1.218016932057290
H12_0 H 0.161560448296240 0.376114685671006 1.320793600601405
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            50
# Energy:          -5878.7641607 kJ/mol
# Relative energy: 1.5082939 kJ/mol
# Density:         1.019963027 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_50
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 9.980692688372839
_cell_length_b 4.304555447061004
_cell_length_c 18.016025593307241
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 73.892401020230096
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.857296591201738 1.964057960707310 -0.691084177342813
C4_0 C 0.769585062625741 2.062282244841194 -0.613445886688137
C6_0 C 0.982129367134349 1.950315918030447 -0.661048615825796
H2_0 H 0.864458821137699 2.128771007395070 -0.734116080696280
C5_0 C 0.885604081260251 1.954438541617390 -0.577550933527365
H9_0 H 0.751934054649288 2.315163641730001 -0.608692589804389
H10_0 H 0.668004205052018 1.944546102729037 -0.593950918557635
H13_0 H 1.049115571651140 2.157950939491402 -0.674989156524191
H14_0 H 1.047756006856412 1.743919935897745 -0.679149053496115
H11_0 H 0.913404766767145 2.111507243511389 -0.536383899416515
H12_0 H 0.866844732999794 1.722147290159755 -0.551926754277774
H2_1 H 0.847114196755398 1.629141596025361 -0.762293249022548
N2_1 N 0.854989605010434 1.463309633207943 -0.805124853287590
C4_1 C 0.943638081049007 1.557750559668026 -0.882832965828219
C6_1 C 0.731015201239402 1.444174136056211 -0.835724621593020
C5_1 C 0.828599215164757 1.445342013215698 -0.918990293920162
H9_1 H 0.961199040860995 1.810611061936663 -0.888559013843350
H10_1 H 1.045174959537139 1.439926541386456 -0.901377126406574
H13_1 H 0.663228150869861 1.650823388394739 -0.822838026961558
H14_1 H 0.665931889089771 1.237293784689589 -0.817133233607398
H11_1 H 0.800917423508845 1.599601687427848 -0.960735019782342
H12_1 H 0.848631732566250 1.211949145680734 -0.943939432748430
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            51
# Energy:          -5878.7599357 kJ/mol
# Relative energy: 1.5125189 kJ/mol
# Density:         1.021288315 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_51
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 18.753792546920451
_cell_length_b 5.284085026062983
_cell_length_c 7.494317428753065
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.144172266797848 0.212704237615507 0.405025227279115
C4_0 C 0.069765352527113 0.305292657601602 0.381569301866837
C6_0 C 0.118770883738183 -0.053396071548026 0.388801257670899
H2_0 H 0.167561915416362 0.259025207079475 0.526265485517644
C5_0 C 0.048784294773754 0.044393508581066 0.304491743693862
H9_0 H 0.042439442246559 0.346414157232353 0.508783944926741
H10_0 H 0.064050676670213 0.470515886538777 0.293805974945890
H13_0 H 0.109497046902715 -0.146911090496189 0.518315253259893
H14_0 H 0.152854456191452 -0.176964497970499 0.307391919760412
H11_0 H -0.001168446214416 -0.040189628513152 0.350753583191504
H12_0 H 0.050052747636669 0.041167240989282 0.158349865228572
H2_1 H 0.239363883062905 0.288560521177476 0.287790857302448
N2_1 N 0.290386956197768 0.351795927170923 0.260176373781335
C4_1 C 0.345345148439638 0.270342295337909 0.392579583339394
C6_1 C 0.301641138728723 0.619932477965022 0.315774436659877
C5_1 C 0.374359701620227 0.544070042966076 0.396274626084639
H9_1 H 0.322671792880854 0.213826433835484 0.522057095868457
H10_1 H 0.381165623829311 0.120192852478021 0.344982170262869
H13_1 H 0.263835861189044 0.681472445974219 0.419666313841854
H14_1 H 0.300818381876140 0.758667066371945 0.206609799688552
H11_1 H 0.388639163163956 0.624234771005977 0.526017888521756
H12_1 H 0.418517752469885 0.572239208663125 0.302436939207448
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            52
# Energy:          -5878.7490188 kJ/mol
# Relative energy: 1.5234358 kJ/mol
# Density:         1.0177128 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_52
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.432385162430593
_cell_length_b 4.337101511282051
_cell_length_c 16.471585233370931
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.260321759436181
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.954161734919450 0.798073713310476 0.696480534829554
C4_0 C -0.825838044901939 0.722687037718575 0.662342529850138
C6_0 C -1.010214349328357 0.799113826412128 0.613264326926695
H2_0 H -0.991845098502196 0.630425131976305 0.734666250084152
C5_0 C -0.873839020979092 0.825483337253377 0.577632771794579
H9_0 H -0.745320475001870 0.850950456115213 0.689228569889613
H10_0 H -0.803216339706377 0.474390753921685 0.664761109763899
H13_0 H -1.077407275585071 0.988827010281353 0.600992617197201
H14_0 H -1.057418874465889 0.579792792994063 0.596905041108694
H11_0 H -0.847368539942550 1.063704142757423 0.563283616759603
H12_0 H -0.850740316677204 0.677732673737533 0.525818799900381
H14_1 H -0.731159811940816 1.100118100429633 0.813801209142715
C6_1 C -0.669998653557678 1.291597178020535 0.834878576940669
N2_1 N -0.533928393682048 1.265780456783256 0.808131511053778
C5_1 C -0.626270551218794 1.253921611324887 0.924097675482060
H13_1 H -0.716793138179964 1.509600430952404 0.818107216956715
C4_1 C -0.496975707818885 1.141592206749967 0.889362271257130
H2_1 H -0.519783002310826 1.109113240336328 0.761429787425087
H11_1 H -0.618331949411804 1.473996400166746 0.956382891543984
H12_1 H -0.679951889681373 1.091438525830920 0.961742594228329
H9_1 H -0.409410455375722 1.243290886384237 0.915257161248777
H10_1 H -0.487100213688728 0.888559493349016 0.889993177169790
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            53
# Energy:          -5878.7430955 kJ/mol
# Relative energy: 1.5293591 kJ/mol
# Density:         1.025910716 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_53
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 17.917944728337773
_cell_length_b 4.264791265889567
_cell_length_c 9.971322524983648
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 104.006913768898670
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.557850523103640 0.526763432186811 -0.306866117743779
C4_0 C -0.634337238775915 0.417352100812299 -0.290801966259082
C6_0 C -0.586804999070613 0.514328886951330 -0.460185006194769
H2_0 H -0.513525024402507 0.370018358098023 -0.268879451057845
C5_0 C -0.670186468130739 0.504561907995134 -0.443301109221087
H9_0 H -0.635954083213742 0.163026370926413 -0.271906051661334
H10_0 H -0.655855645385235 0.541345785721879 -0.211037957698316
H13_0 H -0.570729171696241 0.296857300511588 -0.505828029176059
H14_0 H -0.570149867684086 0.714485302663976 -0.515939258787635
H11_0 H -0.709290265036399 0.334679210059959 -0.506339123153104
H12_0 H -0.697747800910746 0.735666281362609 -0.454579364423416
H11_1 H -0.787262707283950 0.118749238935160 -0.318473182067591
C5_1 C -0.829797428735722 -0.037645998569210 -0.291430847979226
C4_1 C -0.865775343881132 0.064258314210611 -0.172108164560467
C6_1 C -0.912626564331015 -0.026467580450270 -0.383514711891837
H12_1 H -0.806351350223722 -0.276055059971684 -0.277828104160436
N2_1 N -0.943029398784366 -0.027872745816815 -0.257033420974439
H9_1 H -0.860377846460258 0.318597849293224 -0.151878318827691
H10_1 H -0.847216390638463 -0.060786598088755 -0.073301367747232
H13_1 H -0.924560518070312 0.193555677815231 -0.442804606574450
H14_1 H -0.931893864443151 -0.223266818285527 -0.454577295584637
H2_1 H -0.985973936347888 0.136255620876629 -0.258210909633664
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            54
# Energy:          -5878.7388475 kJ/mol
# Relative energy: 1.5336071 kJ/mol
# Density:         1.01754681 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_54
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 10.000609883697587
_cell_length_b 4.284208497203006
_cell_length_c 17.397541072673192
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.924362439046054 0.971545412746444 0.183392262856575
C4_0 C -0.871915773977523 1.067534508735761 0.260036805321409
C6_0 C -1.063110834238786 0.974268336293457 0.214635696431673
H2_0 H -0.907850535637656 1.133050309715248 0.139985119095916
C5_0 C -1.005695723240660 0.966909928091872 0.297073279319159
H9_0 H -0.780934506245644 0.944708969083802 0.278422771679467
H10_0 H -0.854435052777559 1.321119539150279 0.264541481139898
H13_0 H -1.125924599249230 0.777484382322010 0.196300413909535
H14_0 H -1.117254358007749 1.192740556639730 0.202423429819734
H11_0 H -1.001595632228643 0.730568739291064 0.321065917703293
H12_0 H -1.050470458663915 1.124076814424587 0.339466467145585
H2_1 H -0.880092110556326 0.631793875242695 0.112877420110050
N2_1 N -0.861842828412576 0.472718734331596 0.069111106312799
C4_1 C -0.721221136232301 0.478950110632893 0.040582526991872
C6_1 C -0.909844317388690 0.578923829501962 -0.007763878060062
C5_1 C -0.773403446086894 0.487008847113011 -0.042949388018274
H9_1 H -0.659895346503139 0.278108960487245 0.057929999884839
H10_1 H -0.667384256327593 0.694142059064766 0.056248202557210
H13_1 H -0.999065517949725 0.456520739068214 -0.029151706007511
H14_1 H -0.928385881114750 0.832439436331778 -0.010210750770051
H11_1 H -0.774976479057644 0.256045014300474 -0.070023437065620
H12_1 H -0.726279793070038 0.653528384129683 -0.082225690757495
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            55
# Energy:          -5878.7310602 kJ/mol
# Relative energy: 1.5413944 kJ/mol
# Density:         0.9949857932 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_55
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 8.048422892482275
_cell_length_b 8.509142164938739
_cell_length_c 11.130787834770869
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.104565240254340 0.618617197160921 0.500441348982395
C4_0 C 0.128906932666887 0.469214587495503 0.568357562920714
C6_0 C 0.244611440115383 0.574495805738071 0.419187321910178
H2_0 H -0.009700544388798 0.625625923284635 0.457408236645791
C5_0 C 0.305097869373345 0.455500126777660 0.514434821092437
H9_0 H 0.117495852985250 0.479562260182277 0.666365444823886
H10_0 H 0.046495343328087 0.373624091412592 0.537604657258009
H13_0 H 0.328891722152087 0.671304203614743 0.395800380421554
H14_0 H 0.202502717181387 0.516532632214105 0.335898739603423
H11_0 H 0.400652382344960 0.505728914581162 0.573028816768064
H12_0 H 0.345949716308808 0.339675283567537 0.483406720350453
H2_1 H 0.201850946888519 0.800705781415060 0.587210802793541
N2_1 N 0.279269503897572 0.879598682544802 0.631074826467650
C4_1 C 0.204207805571149 1.033877158087135 0.663704525845017
C6_1 C 0.306509396251605 0.845195731989562 0.760793853407936
C5_1 C 0.287875765741659 1.022234770384564 0.788399367475673
H9_1 H 0.239511534434279 1.132161089798303 0.605099425498205
H10_1 H 0.067518441565780 1.030294374448199 0.670132160252104
H13_1 H 0.425742404321224 0.788596388762951 0.782244012752228
H14_1 H 0.205485717028421 0.775159638843233 0.801059615001695
H11_1 H 0.407806864847878 1.083171600509096 0.790947850573049
H12_1 H 0.215286390490121 1.055792058300671 0.867353822628064
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            56
# Energy:          -5878.7203826 kJ/mol
# Relative energy: 1.5520720 kJ/mol
# Density:         1.002646303 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_56
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 5.319776214685784
_cell_length_b 8.552596351791932
_cell_length_c 16.626477773023094
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.044783717457669 0.360121771986158 0.093114455535011
C4_0 C -0.190961141343049 0.452762462333062 0.102250709640724
C6_0 C 0.144307132941450 0.431198649605265 0.168305218547235
H2_0 H 0.144362928858455 0.386139632265282 0.041017147730437
C5_0 C -0.126713375195932 0.476965515501804 0.192098707454505
H9_0 H -0.187861046502199 0.563488951505054 0.068271310358272
H10_0 H -0.364211090671498 0.389689287957784 0.086858441235933
H13_0 H 0.263361477679284 0.534852593760534 0.157607540316929
H14_0 H 0.247135568413576 0.350201703047048 0.207655833760234
H11_0 H -0.156286266960780 0.593041703385064 0.218158052156061
H12_0 H -0.215836378011839 0.388939827878508 0.230602073866110
H2_1 H -0.100563626241754 0.149987317900730 0.079043801262450
N2_1 N -0.228469105200798 0.062288136440188 0.065543137220273
C4_1 C -0.446592931898958 0.051200030715875 0.121453976250011
C6_1 C -0.155085636486791 -0.100374768158578 0.086387320716913
C5_1 C -0.425192464055406 -0.128924063760262 0.117474717753899
H9_1 H -0.404624466212116 0.095969255277345 0.182298012521939
H10_1 H -0.620516770413014 0.106428348540841 0.099893592106045
H13_1 H -0.014940026780200 -0.107512366713034 0.135175139613782
H14_1 H -0.088158638937532 -0.171019872465826 0.035466838976866
H11_1 H -0.447940229063600 -0.195015111838432 0.173371609703425
H12_1 H -0.547789874663838 -0.179100550739600 0.071202017614177
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            57
# Energy:          -5878.7197613 kJ/mol
# Relative energy: 1.5526933 kJ/mol
# Density:         1.036033722 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_57
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 17.847222992855400
_cell_length_b 4.242704290513224
_cell_length_c 9.994746094297993
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 104.683107091050246
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.054554545989462 -0.003556578710759 -0.728484996999076
C4_0 C -0.088519039508352 -0.142736612422793 -0.619887081898221
C6_0 C -0.133376283961211 0.027904327825483 -0.823232643566205
H2_0 H -0.018345359045324 -0.158129946768992 -0.762449889589017
C5_0 C -0.169425913492807 -0.023023751874427 -0.699593075082959
H9_0 H -0.084360542016642 -0.401845523197378 -0.615465203027003
H10_0 H -0.064455571659348 -0.049186225929126 -0.515364464719772
H13_0 H -0.148221026845575 -0.162309551282721 -0.900480210683239
H14_0 H -0.144268150451741 0.255072754536452 -0.877779532295014
H11_0 H -0.217761879696166 -0.189176813278790 -0.714569856465986
H12_0 H -0.185823245719675 0.197859388017415 -0.657775021674558
H11_1 H -0.289276238312680 0.182466211033301 -0.989481763298470
C5_1 C -0.328458027195882 0.010596334166188 -1.052865431795989
C4_1 C -0.364628423927681 0.096670207501153 -1.205892375986072
C6_1 C -0.412416588994464 -0.000965317002965 -1.037886502569516
H12_1 H -0.300442128078640 -0.221214176449606 -1.040540646312449
N2_1 N -0.441495138634320 -0.014959378843848 -1.191469278997886
H9_1 H -0.363284929921553 0.352157724150968 -1.225089380525357
H10_1 H -0.342815239586533 -0.027756909517089 -1.284925580943866
H13_1 H -0.428989435399998 0.217512451379956 -0.993142979855214
H14_1 H -0.428865260576098 -0.202272884476549 -0.982273268346972
H2_1 H -0.486339659964975 0.141411728379315 -1.230658985358071
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            58
# Energy:          -5878.7086097 kJ/mol
# Relative energy: 1.5638449 kJ/mol
# Density:         1.030949309 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_58
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.317908896374110
_cell_length_b 8.252139549116183
_cell_length_c 8.598191536436016
_cell_angle_alpha 81.648439089717087
_cell_angle_beta 80.406026472725316
_cell_angle_gamma 86.550228806119577
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.452152628176198 0.698352712123020 0.128577426661012
C4_0 C 0.338223544136307 0.853507590252385 0.183669929685420
C6_0 C 0.626537221735732 0.682940103839458 0.249378949254869
H2_0 H 0.329122274040918 0.603096049584789 0.142067573131268
C5_0 C 0.573506503949354 0.866538065572832 0.264727348342510
H9_0 H 0.302644827885101 0.951612614560021 0.088013945385056
H10_0 H 0.161377994957740 0.836122491768459 0.270750959554421
H13_0 H 0.823290911705241 0.641583227743759 0.207649171702158
H14_0 H 0.553601250199743 0.603608223050214 0.360614181464953
H11_0 H 0.718605498580606 0.944712244827208 0.189693561054556
H12_0 H 0.539471285267584 0.900771896396679 0.384953524315818
H2_1 H 0.668577412703911 0.659873009584151 -0.074780519960428
N2_1 N 0.805172078345847 0.627495762616019 -0.167124720164602
C4_1 C 0.775059862900888 0.716861671228088 -0.327036920996535
C6_1 C 1.053299222758476 0.706673172778791 -0.177065203533409
C5_1 C 1.062393360203524 0.752559399317851 -0.358652673672653
H9_1 H 0.705973239490193 0.642512226923596 -0.406237127466242
H10_1 H 0.652695035179500 0.829126536572733 -0.321516811614906
H13_1 H 1.205810716300930 0.625320459712324 -0.134794731959291
H14_1 H 1.035058808732403 0.815664889691433 -0.114741369205628
H11_1 H 1.177304861162206 0.664094551434430 -0.426810530237220
H12_1 H 1.117110033149714 0.876823106514907 -0.411289920494296
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            59
# Energy:          -5878.6969978 kJ/mol
# Relative energy: 1.5754567 kJ/mol
# Density:         1.020282191 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_59
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 7.612598471388852
_cell_length_b 9.194898010496138
_cell_length_c 10.620359204356602
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.771595068764778 0.202902493342669 0.654114063106782
C4_0 C 0.735071256909756 0.353694929313274 0.698214902534487
C6_0 C 0.776199176197582 0.255749555892278 0.521528589123688
H2_0 H 0.889614769768671 0.159308274914595 0.685653066112801
C5_0 C 0.679007641141914 0.395152723457387 0.563051983063055
H9_0 H 0.635811314234117 0.362184620554233 0.772939459013541
H10_0 H 0.853941138274495 0.412667074898615 0.728844204913635
H13_0 H 0.711323769375170 0.185001607657164 0.452437317108055
H14_0 H 0.910470044903955 0.278552843338740 0.487701388032019
H11_0 H 0.536662976296183 0.387357523561598 0.549271445428790
H12_0 H 0.725795592262889 0.498820741325983 0.525321649814026
H2_1 H 0.653053891069121 0.017183367195122 0.705118810006071
N2_1 N 0.620931664119467 -0.086404311430828 0.735791638330726
C4_1 C 0.744015524623494 -0.202529709519231 0.692749427149445
C6_1 C 0.671763631430870 -0.117833412555580 0.868598276303861
C5_1 C 0.736566391145984 -0.269218053592244 0.826119970600545
H9_1 H 0.876221304660377 -0.161184569123018 0.670220446713937
H10_1 H 0.696032643963389 -0.268427527051106 0.613635248226789
H13_1 H 0.781525206653537 -0.049671771862427 0.902017039192110
H14_1 H 0.564511163819645 -0.111672055869881 0.937574151123879
H11_1 H 0.859171818260860 -0.310265115120725 0.866503927266197
H12_1 H 0.634162892540509 -0.352511763799440 0.834627500835563
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            60
# Energy:          -5878.6875399 kJ/mol
# Relative energy: 1.5849147 kJ/mol
# Density:         1.009155238 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_60
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 19.778478544130149
_cell_length_b 34.172065058795880
_cell_length_c 4.448127829368327
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.213330521140403 -0.164238218008709 0.262716764845341
C4_0 C 0.210469667255883 -0.120887155298759 0.234184058281426
C6_0 C 0.288002585133472 -0.162309471815144 0.301112819194259
H2_0 H 0.186007618637686 -0.176131923040841 0.438785938161166
C5_0 C 0.287176995161214 -0.120584989009071 0.166757612470308
H9_0 H 0.176096476030793 -0.110107443423597 0.058302004660193
H10_0 H 0.198048979176256 -0.105911864700347 0.447159542177279
H13_0 H 0.316387674929407 -0.184968917955352 0.179281565627467
H14_0 H 0.304262404287891 -0.162632622317091 0.538425918942409
H11_0 H 0.297620774572014 -0.120560976932391 -0.075125825205129
H12_0 H 0.318467576286407 -0.098254557033505 0.274851910469355
H2_1 H 0.171298637894413 -0.191091497716503 -0.064540780875208
N2_1 N 0.142097385458001 -0.205694196675240 -0.223666310755372
C4_1 C 0.074736630928302 -0.217618995210592 -0.103359294550698
C6_1 C 0.160818260697775 -0.247687791580918 -0.261541607045765
C5_1 C 0.085701426804828 -0.259294297457476 -0.229363176980028
H9_1 H 0.031711708627749 -0.200830787873325 -0.192144559696436
H10_1 H 0.072478675352443 -0.216848062450691 0.144157054785745
H13_1 H 0.185970249854303 -0.254566153345633 -0.475477663759084
H14_1 H 0.192361878050706 -0.259071947569325 -0.076815796078805
H11_1 H 0.060902615801330 -0.263875845629230 -0.446650908059292
H12_1 H 0.073768473935916 -0.283923344084195 -0.081113725409129
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            61
# Energy:          -5878.6842952 kJ/mol
# Relative energy: 1.5881594 kJ/mol
# Density:         0.9879374026 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_61
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b a 2'
_symmetry_Int_Tables_number 32
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
_cell_length_a 17.213829175062060
_cell_length_b 10.004023864558130
_cell_length_c 4.458181198553058
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.261352917681278 0.808436821523077 0.183261315238499
C4_0 C -0.338052983735440 0.746032655251690 0.120384424867083
C6_0 C -0.297924688171574 0.943598738818169 0.175819323425584
H2_0 H -0.220008899580158 0.792203685557398 0.017123657082715
C5_0 C -0.378427987044452 0.877368042836662 0.215633431316981
H9_0 H -0.346765609383030 0.723082783619295 -0.119370886525298
H10_0 H -0.350694546497829 0.655465547472002 0.251627466710694
H13_0 H -0.291930448400894 0.994403364690203 -0.042601230066685
H14_0 H -0.278237672541020 1.012421877919101 0.352308720194015
H11_0 H -0.426286590336441 0.913659613588437 0.075779899686499
H12_0 H -0.397264996673504 0.875828923734831 0.450364252506379
H2_1 H -0.193180681303220 0.778832014618209 0.515024715455711
N2_1 N -0.150951454641206 0.782001475356435 0.681857313052852
C4_1 C -0.081893933769171 0.695601782939207 0.628760050282535
C6_1 C -0.100611782207381 0.902821504650071 0.666560749092532
C5_1 C -0.028764967924830 0.813391408536121 0.719777745869704
H9_1 H -0.074516607201866 0.667360404189546 0.391195733827223
H10_1 H -0.079689015611614 0.604389189676058 0.766005532667322
H13_1 H -0.099971423195741 0.949721754435339 0.442284243236499
H14_1 H -0.113659712503764 0.980208616562508 0.834092482950504
H11_1 H 0.022802899283660 0.832119004929917 0.582687084568377
H12_1 H -0.011930739953362 0.809577222121423 0.956667970960274
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            62
# Energy:          -5878.6835404 kJ/mol
# Relative energy: 1.5889142 kJ/mol
# Density:         1.02334046 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_62
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 17.560102552989385
_cell_length_b 4.255903432443326
_cell_length_c 10.217372670987222
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 103.916645966788849
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.941863564609576 0.534474681313992 -0.758197351730979
C4_0 C -0.863460974882404 0.629792434133845 -0.674561002843361
C6_0 C -0.911288949813699 0.555145881357403 -0.882026404827129
H2_0 H -0.986251433278307 0.694266326366374 -0.756376706844718
C5_0 C -0.826626907163808 0.547065164102221 -0.793207740287463
H9_0 H -0.859707858926623 0.882921770427629 -0.650686266649935
H10_0 H -0.843345463316298 0.496637694534417 -0.580392929048208
H13_0 H -0.925413130515214 0.780049290394162 -0.935937009380282
H14_0 H -0.929480789586706 0.362663909152817 -0.954499747261308
H11_0 H -0.784341285043348 0.712967008397342 -0.817341659876829
H12_0 H -0.801273454496122 0.310527223057607 -0.784414216669802
H11_1 H -0.713197308208574 0.182412925400615 -0.505705257983565
C5_1 C -0.664612738534252 0.342766917086171 -0.464285620437146
C4_1 C -0.581091952394190 0.235457503621687 -0.468203951101205
C6_1 C -0.633650355045895 0.350614443802529 -0.309302320341938
H12_1 H -0.679084004496972 0.576806523318319 -0.507965125334886
N2_1 N -0.551728482712772 0.343197251374807 -0.325997062298863
H9_1 H -0.576867442209000 -0.021126905451208 -0.479276319450975
H10_1 H -0.553369083418404 0.350293862631646 -0.541133822003743
H13_1 H -0.649857339383542 0.138044379838916 -0.260626552681336
H14_1 H -0.647878124961383 0.557616645120945 -0.255143266944647
H2_1 H -0.515824058570647 0.181781770238109 -0.264200617837689
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            63
# Energy:          -5878.6718641 kJ/mol
# Relative energy: 1.6005905 kJ/mol
# Density:         0.9853692063 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_63
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4/n'
_symmetry_Int_Tables_number 85
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y+1/2,x+1/2,z
4 y+1/2,-x+1/2,z
5 -x+1/2,-y+1/2,-z
6 x+1/2,y+1/2,-z
7 y,-x,-z
8 -y,x,-z
_cell_length_a 18.692118489512801
_cell_length_b 18.692118489512801
_cell_length_c 4.406089459241430
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.726755985154339 -0.437493442167995 0.247355195258952
C4_0 C -0.678915617029180 -0.498409117706812 0.326489199941790
C6_0 C -0.663805774201655 -0.388630529581129 0.237177747388021
H2_0 H -0.763676294390682 -0.423925159188136 0.414638464130745
C5_0 C -0.613949115551101 -0.454349090665076 0.216417739259773
H9_0 H -0.677136946727456 -0.509462836144773 0.572228437409452
H10_0 H -0.690648095095084 -0.548694933115935 0.206863236394890
H13_0 H -0.656157581753362 -0.358022549764116 0.448774477461513
H14_0 H -0.663530611855234 -0.350905757691519 0.045515043356988
H11_0 H -0.565974613115505 -0.454402553356928 0.358961031256377
H12_0 H -0.598686112541567 -0.466938574975744 -0.017481613827518
H2_1 H -0.788291534522909 -0.413729133998897 -0.086280443127786
N2_1 N -0.820333115576757 -0.390850856485114 -0.252482077720188
C4_1 C -0.898267265220802 -0.405148950849738 -0.217903886926086
C6_1 C -0.833412820255048 -0.312860557589477 -0.211428388336254
C5_1 C -0.913620259665140 -0.325178022103566 -0.279926559109898
H9_1 H -0.913388296924741 -0.421497088621891 0.014105651251320
H10_1 H -0.920126038284576 -0.444394324853054 -0.378912275990184
H13_1 H -0.824124219760712 -0.294348022744048 0.023265913078665
H14_1 H -0.803147749116017 -0.278073778218820 -0.366586234758549
H11_1 H -0.952837700523219 -0.298326805815096 -0.134955177800065
H12_1 H -0.927029157417160 -0.315067074753335 -0.518120364641105
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            64
# Energy:          -5878.6566348 kJ/mol
# Relative energy: 1.6158198 kJ/mol
# Density:         1.044249631 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_64
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 4.292940633150446
_cell_length_b 9.831544348157292
_cell_length_c 34.418218858781444
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.523498966395115 0.781090991896796 0.529050777530774
C4_0 C 0.518858712702170 0.923744206703287 0.543786456533209
C6_0 C 0.420388596013383 0.731737491421069 0.567963758558957
H2_0 H 0.364077491352478 0.763162709234102 0.506984922302080
C5_0 C 0.519113275222348 0.869275760290460 0.585859750285591
H9_0 H 0.716735507458855 0.986825182009916 0.534570544978202
H10_0 H 0.301909019226758 0.978100758714714 0.536629411352944
H13_0 H 0.539975181982700 0.639704323808484 0.578333099435193
H14_0 H 0.166926183417392 0.714805179714530 0.569668963376744
H11_0 H 0.753205041218028 0.865899216497852 0.598514045263809
H12_0 H 0.359601391158533 0.916983017068963 0.606588052356738
H12_1 H 0.852866872696101 0.623980066532217 0.642389225678168
C5_1 C 1.012903295977375 0.670426275596271 0.663285409910877
C4_1 C 0.921163613767194 0.809646197593497 0.680724423834653
C6_1 C 1.005226594093634 0.617370527905492 0.705499604213036
H11_1 H 1.248612380391293 0.670798196069392 0.651058540711338
N2_1 N 1.021697761694877 0.760703991067375 0.719755523247460
H9_1 H 1.045185232796125 0.900178900162028 0.670099993113465
H10_1 H 0.668490198878962 0.828657209934360 0.678932077017105
H13_1 H 1.195964093966335 0.550973001094395 0.715151200992300
H14_1 H 0.782631067679828 0.567330051953382 0.712526313299759
H2_1 H 0.865021224339408 0.780401470731362 0.741899126081467
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            65
# Energy:          -5878.6528608 kJ/mol
# Relative energy: 1.6195938 kJ/mol
# Density:         1.030590872 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_65
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 9.906629019987713
_cell_length_b 69.501747305806319
_cell_length_c 4.275544476952874
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.510008144194795 -0.702434252676164 -0.002038667924389
C4_0 C 0.651071814043481 -0.709840868360430 -0.017946249358518
C6_0 C 0.461651326827911 -0.721763166373947 0.099367255793507
H2_0 H 0.495850616199533 -0.691656334145515 0.162699218949684
C5_0 C 0.596629362334735 -0.730665526873789 -0.010089245284772
H9_0 H 0.707008461368660 -0.705388646381612 -0.227550535072728
H10_0 H 0.712332197752997 -0.706241894023242 0.189201565507245
H13_0 H 0.369059723297187 -0.726715433505844 -0.017702233200632
H14_0 H 0.446788016393892 -0.722861370467296 0.354182369523558
H11_0 H 0.590236749050806 -0.737191907707383 -0.242818879458289
H12_0 H 0.646186818591235 -0.740790745710849 0.148894524887345
H2_1 H 0.463629548789189 -0.684447771278800 -0.337176480599236
N2_1 N 0.449832986677418 -0.673704659139883 -0.502619278654097
C4_1 C 0.497236413532570 -0.654314278658232 -0.401895861116567
C6_1 C 0.308717141942635 -0.666390228470146 -0.524164520772683
C5_1 C 0.362361231653838 -0.645519705829085 -0.515167645199716
H9_1 H 0.590085165888455 -0.649376203553523 -0.517798855721159
H10_1 H 0.511177732207630 -0.653104285975832 -0.146850568216528
H13_1 H 0.254416683274042 -0.670919053986133 -0.735704644826048
H14_1 H 0.245996168294029 -0.669976405784452 -0.319332061278893
H11_1 H 0.369593324389730 -0.638946704855268 -0.747596473866612
H12_1 H 0.311417626105519 -0.635485480357274 -0.357249134110471
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            66
# Energy:          -5878.6381654 kJ/mol
# Relative energy: 1.6342892 kJ/mol
# Density:         1.016665576 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_66
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 27.011573212923743
_cell_length_b 4.254972526555517
_cell_length_c 20.619624543023846
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 140.979476991648710
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.190684416100387 0.280631703788669 -0.425046425964899
C4_0 C 0.110642121911191 0.179020852094847 -0.527112156243343
C6_0 C 0.165334769374942 0.270541651516478 -0.381709994204538
H2_0 H 0.234787482403174 0.121216636912364 -0.391675640313613
C5_0 C 0.078536583577920 0.272167916871524 -0.492313384382106
H9_0 H 0.087026425313147 0.304367110951804 -0.593527258399105
H10_0 H 0.106710120957855 -0.075875551653346 -0.540122478229237
H13_0 H 0.185749667098098 0.468950347998576 -0.331227104161367
H14_0 H 0.181503539081209 0.050173871805907 -0.340451312040640
H11_0 H 0.052642742769195 0.507941323049400 -0.518186401118576
H12_0 H 0.038191899972033 0.108202180121929 -0.509560167492359
H2_1 H 0.261724555917265 0.622402511523826 -0.375994067380922
N2_1 N 0.306097728219495 0.781568146218184 -0.341457520422574
C4_1 C 0.383737452516476 0.699122250453340 -0.233444808415232
C6_1 C 0.339846737519973 0.740354132511999 -0.373350403592547
C5_1 C 0.423350913348587 0.762224572112084 -0.259280300420825
H9_1 H 0.401634411065571 0.847312761630133 -0.174163946773470
H10_1 H 0.387815629975152 0.450375259150579 -0.214580948618982
H13_1 H 0.322355609485382 0.919989956871232 -0.426584233938534
H14_1 H 0.327541875237940 0.506903081666725 -0.406702243323899
H11_1 H 0.448098502188570 0.999463932410200 -0.237432464032944
H12_1 H 0.467142373255814 0.592632142528385 -0.231566358001141
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            67
# Energy:          -5878.6340600 kJ/mol
# Relative energy: 1.6383946 kJ/mol
# Density:         0.9947878987 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_67
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.436023154187135
_cell_length_b 5.281785347383380
_cell_length_c 32.542238816996800
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.554616047271594
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.241274821175398 0.090804939129549 -0.597516897939731
C4_0 C -0.312631582362413 0.349286224584667 -0.581939308321954
C6_0 C -0.227949021657524 -0.005271103308809 -0.554560508742448
H2_0 H -0.409154008244265 0.010410405895735 -0.615451188724749
C5_0 C -0.198481268246501 0.270157957406302 -0.539060107697455
H9_0 H -0.193785551722739 0.503618450431853 -0.597805999782474
H10_0 H -0.556171129523906 0.392055310641828 -0.581855446247273
H13_0 H -0.040132450944398 -0.135270784585163 -0.548410347360622
H14_0 H -0.439438835122507 -0.095711861277009 -0.544148416434088
H11_0 H 0.036246609042541 0.325364038204799 -0.533892540798657
H12_0 H -0.334700829684082 0.325111975453030 -0.512315579535648
H2_1 H 0.092021941567363 -0.009167286226003 -0.631910747078980
N2_1 N 0.261738277188723 -0.088879553008484 -0.649970468304665
C4_1 C 0.281954586344985 0.011328090193115 -0.692646241094568
C6_1 C 0.190194991951793 -0.345332706011687 -0.666218530203210
C5_1 C 0.308682522706508 -0.262741140066884 -0.708970505238688
H9_1 H 0.472690033358285 0.139748860846213 -0.698389471770709
H10_1 H 0.073468174046963 0.105981120620391 -0.702807861883729
H13_1 H 0.306784474480258 -0.501622734112819 -0.650796720431577
H14_1 H -0.053558455307824 -0.387096144565301 -0.666292101584904
H11_1 H 0.542951938122531 -0.319861691806825 -0.714545744155496
H12_1 H 0.173214143086053 -0.313675550017235 -0.735709836189040
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            68
# Energy:          -5878.6298810 kJ/mol
# Relative energy: 1.6425735 kJ/mol
# Density:         0.9911485283 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_68
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.438007420573376
_cell_length_b 10.047890937147541
_cell_length_c 17.161437396884928
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.491595407103432
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -1.003718997651472 0.782259757550547 -0.346383725377803
C4_0 C -1.024971892143797 0.904529260753965 -0.395072401738887
C6_0 C -1.056042153498892 0.698904985881041 -0.416922440955545
H2_0 H -1.168907970543505 0.776409005815838 -0.303927241526794
C5_0 C -0.969531109888961 0.819058642917752 -0.468372026927961
H9_0 H -1.251322026911399 0.949955279680292 -0.395136079588869
H10_0 H -0.858845263649550 0.982136493848846 -0.380604474747781
H13_0 H -1.294134106397670 0.669914155903208 -0.424935844084192
H14_0 H -0.915518910592567 0.609039743724335 -0.420404716260000
H11_0 H -1.108749102735816 0.839006144059532 -0.519967520868454
H12_0 H -0.731783754902075 0.817486657545803 -0.485052915940055
H2_1 H -0.664560562688385 0.792177642704074 -0.277437087618595
N2_1 N -0.499970960220696 0.807333318173924 -0.234863028779083
C4_1 C -0.506981992160509 0.942306148175448 -0.198626854647622
C6_1 C -0.574510119647233 0.746308057139815 -0.158451402192919
C5_1 C -0.480898092177128 0.876941393466107 -0.117268527068876
H9_1 H -0.723443306865973 0.994373759927031 -0.207368880283857
H10_1 H -0.324377222988181 1.009309701102147 -0.216474635256796
H13_1 H -0.816715778109884 0.724397373957986 -0.152282067932006
H14_1 H -0.446392942421324 0.655666770938641 -0.144107450025355
H11_1 H -0.627327500061319 0.914514948024258 -0.071212577405483
H12_1 H -0.248004193562365 0.873978732247015 -0.095560675383837
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            69
# Energy:          -5878.6282840 kJ/mol
# Relative energy: 1.6441706 kJ/mol
# Density:         1.023761098 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_69
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 4.296223062729530
_cell_length_b 17.357775480640772
_cell_length_c 5.347933331712921
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 111.744315902015217
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.387334002657799 0.410882879119363 0.275989898978616
C4_0 C -0.241266132125645 0.440206490708199 0.557883873687097
C6_0 C -0.542903984588840 0.487640474401516 0.182084287831584
H2_0 H -0.561617518225671 0.367087771238232 0.248635465907911
C5_0 C -0.313553058527291 0.523706811788746 0.451987298475596
H9_0 H -0.384723094897356 0.423444978164899 0.682703692831160
H10_0 H 0.022204703869109 0.424374893815290 0.666089426842985
H13_0 H -0.810500768406340 0.489707298094875 0.153132646838322
H14_0 H -0.514829837675939 0.508882804236696 -0.002222421915857
H11_0 H -0.431497296416143 0.562008558829569 0.553721350461053
H12_0 H -0.093306232457408 0.552561855505846 0.438804870831481
H2_1 H -0.093719027686795 0.338740702805831 0.184464965784821
N2_1 N 0.061896129142890 0.296648101250205 0.156858989354911
C4_1 C -0.046042207301963 0.266161128940834 -0.122793674421237
C6_1 C 0.022903108260961 0.218655395771545 0.257617686056533
C5_1 C 0.015553124040200 0.183212473065290 -0.009854466282345
H9_1 H -0.311864357901754 0.277334853983342 -0.245008731855304
H10_1 H 0.105876630849577 0.286252719944670 -0.235933484814744
H13_1 H -0.215645166867121 0.211098692232508 0.287825951322168
H14_1 H 0.228789747158252 0.201180328180212 0.443026866557157
H11_1 H -0.178618733694061 0.140360170691688 -0.106581965863332
H12_1 H 0.258906505273622 0.160089794330644 0.004333681384217
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            70
# Energy:          -5878.6254305 kJ/mol
# Relative energy: 1.6470241 kJ/mol
# Density:         1.028427682 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_70
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a 4.270571476305539
_cell_length_b 9.927304358621800
_cell_length_c 17.774204544306407
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.841460408549096
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.902830433860318 -0.330293044539869 0.330996600179349
C4_0 C -0.741273074582859 -0.381427606812994 0.407998852513618
C6_0 C -0.892061914776961 -0.190557144561666 0.361973607396535
H2_0 H -0.773892751180153 -0.344123302529422 0.288070866527277
C5_0 C -0.820530264358946 -0.247698533647972 0.444623548150449
H9_0 H -0.845222677100067 -0.474131300033022 0.426221566446280
H10_0 H -0.481962500572712 -0.396954670041843 0.413287627947187
H13_0 H -1.114987934938799 -0.133436222740510 0.343833648937925
H14_0 H -0.693444047076274 -0.129668835765585 0.349194017468963
H11_0 H -1.034226067254722 -0.254635938667068 0.469574348241475
H12_0 H -0.628345945904677 -0.199881353328337 0.486327778465257
H2_1 H -1.298736773831664 -0.375633066669411 0.259766201170266
N2_1 N -1.499356639878024 -0.391170687581655 0.216555917784634
C4_1 C -1.535213546835061 -0.532634374250011 0.187920725709055
C6_1 C -1.461566634752926 -0.344015427361137 0.139277882038625
C5_1 C -1.593531407813804 -0.480318965278854 0.104328824457514
H9_1 H -1.314538183005795 -0.592818210351136 0.203660283858615
H10_1 H -1.730716007353066 -0.588720636607717 0.205176265952634
H13_1 H -1.209976939444886 -0.327326578576565 0.135624556026158
H14_1 H -1.599178851710726 -0.252966604937191 0.118443294920982
H11_1 H -1.462427537402131 -0.529853961270391 0.065229982212056
H12_1 H -1.847874883365428 -0.476285736764586 0.076928161695145
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            71
# Energy:          -5878.6159726 kJ/mol
# Relative energy: 1.6564820 kJ/mol
# Density:         1.021112007 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_71
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 20.545216437121713
_cell_length_b 4.250100219329197
_cell_length_c 17.015640176103698
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.030155054889946
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.101629300503610 0.531650670055653 0.555032498056189
C4_0 C -0.132790884664528 0.454190199710580 0.632383375107346
C6_0 C -0.036098880945156 0.490511699024607 0.590054620589223
H2_0 H -0.111386088103951 0.371229951476047 0.510845125256251
C5_0 C -0.067433363593541 0.519646210609613 0.672877250290539
H9_0 H -0.174479089686361 0.603653798176179 0.648884251726070
H10_0 H -0.147669478030565 0.205442101025486 0.637260674845825
H13_0 H 0.000224754532371 0.667695905602949 0.572386281924488
H14_0 H -0.015317775636862 0.255046523765840 0.579213180531777
H11_0 H -0.064558911651580 0.759219430306049 0.696374629751701
H12_0 H -0.051819132383682 0.353410349965633 0.717848237272670
H2_1 H -0.122577405712248 0.870590530164037 0.483830289231097
N2_1 N -0.133575753691762 1.028615822968317 0.439387536204012
C4_1 C -0.112222368704620 0.921431540374338 0.359639341215352
C6_1 C -0.202758216452375 1.017606591185650 0.414561491189012
C5_1 C -0.179653976769311 1.012489660591943 0.327632166321693
H9_1 H -0.069468009164385 1.045343888536601 0.335189249526902
H10_1 H -0.103184553073760 0.665997739597931 0.356759852019994
H13_1 H -0.232577259588244 1.218472147286884 0.434096759849591
H14_1 H -0.227984075640735 0.798815842675840 0.432129156218604
H11_1 H -0.179851110762486 1.246708552313927 0.300724111028574
H12_1 H -0.203216092966590 0.845555259272281 0.288206943879477
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            72
# Energy:          -5878.6137772 kJ/mol
# Relative energy: 1.6586773 kJ/mol
# Density:         1.023472072 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_72
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 26.791607189396863
_cell_length_b 4.256178495413143
_cell_length_c 20.625267321734952
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 140.935466572656424
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.058006165210708 0.251378780057729 0.913161230368873
C4_0 C 0.136032173517691 0.139812808337328 1.016714856080722
C6_0 C 0.089941341863522 0.254021503740498 0.877971138073195
H2_0 H 0.012400692841641 0.091857680541763 0.874464698837462
C5_0 C 0.174976184506254 0.235623682009607 0.991129778615506
H9_0 H 0.156769939452987 0.260285417089637 1.081581231739345
H10_0 H 0.137649085449117 -0.115823306857661 1.026915223237652
H13_0 H 0.074208582897632 0.463553537871485 0.833806770916752
H14_0 H 0.073700807587911 0.044480824173200 0.833121602385844
H11_0 H 0.204161576154283 0.465314804795441 1.022994237758396
H12_0 H 0.215375045995601 0.066949392393664 1.009358941791718
H2_1 H -0.013736511493794 0.590459773315259 0.864963210510930
N2_1 N -0.058468879636211 0.752645507467885 0.828359056252247
C4_1 C -0.086104059900294 0.763729268384336 0.869064671045275
C6_1 C -0.138393218158669 0.645779148687057 0.726553897727668
C5_1 C -0.172900028939724 0.751577289637021 0.757702921110486
H9_1 H -0.069355876220127 0.554617431834722 0.914404556150441
H10_1 H -0.067487749960734 0.973839270597675 0.914794957246731
H13_1 H -0.142046613546933 0.389692453503672 0.715550322045445
H14_1 H -0.160994071227223 0.763434628661898 0.660018401816971
H11_1 H -0.213017690528929 0.588854449469493 0.741956153833449
H12_1 H -0.200627599464681 0.984115462966764 0.727548069193104
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            73
# Energy:          -5878.6116878 kJ/mol
# Relative energy: 1.6607668 kJ/mol
# Density:         1.027061416 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_73
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 9.928353953028275
_cell_length_b 4.271662290637121
_cell_length_c 17.969464915835747
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 104.298549573543198
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.254906693894960 0.946795025114208 -0.056872409304990
C4_0 C 0.170241943341558 0.850705800114951 -0.133967419032960
C6_0 C 0.381367221107076 0.963494289538004 -0.087298650800284
H2_0 H 0.259992992221365 0.780540786494272 -0.014122074385180
C5_0 C 0.288228038317753 0.961027189737573 -0.170102966714588
H9_0 H 0.152354625084318 0.595961847603948 -0.139225778273584
H10_0 H 0.069466990749666 0.970197354337745 -0.152560280537796
H13_0 H 0.448409354807003 0.754848542140079 -0.074121537976119
H14_0 H 0.445996639125546 1.171737731817973 -0.069128553226734
H11_0 H 0.318195599638161 0.803874176530408 -0.211397674927313
H12_0 H 0.270285407101740 1.195520239249459 -0.195308408626840
H12_1 H 0.010619241562377 0.698678052022795 -0.290502683293572
C5_1 C -0.055882796738621 0.862142244001239 -0.330103079801560
H11_1 H -0.048120823429159 1.093897895638495 -0.303192275244011
C4_1 C -0.207556553558567 0.759804768357950 -0.365514739670568
C6_1 C -0.039594975383880 0.872566713865861 -0.413376614641121
N2_1 N -0.193729192825167 0.862585090667824 -0.442580014404020
H9_1 H -0.289764818995040 0.879859322960397 -0.345183736519922
H10_1 H -0.222566439036128 0.505191985358586 -0.361737775881316
H13_1 H 0.009581787683102 1.081390593278868 -0.430694407379995
H14_1 H 0.013417818497067 0.664038065369796 -0.428507367754691
H2_1 H -0.228521892382718 0.699434394199572 -0.485836580588974
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            74
# Energy:          -5878.6080058 kJ/mol
# Relative energy: 1.6644488 kJ/mol
# Density:         0.9849786395 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_74
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4_2/n'
_symmetry_Int_Tables_number 86
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y+1/2,x+1/2,z+1/2
4 y+1/2,-x+1/2,z+1/2
5 -x+1/2,-y+1/2,-z+1/2
6 x+1/2,y+1/2,-z+1/2
7 y,-x,-z
8 -y,x,-z
_cell_length_a 18.753893372384489
_cell_length_b 18.753893372384489
_cell_length_c 4.378845782182579
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.323220773265621 -0.606277220898490 0.264719622176940
C4_0 C -0.398983176366889 -0.585170261763384 0.312088875061491
C6_0 C -0.343373105860885 -0.682775503943911 0.295260094052579
H2_0 H -0.287887056686977 -0.588770590556315 0.431225519640494
C5_0 C -0.422110271253993 -0.662362588509419 0.237655286948281
H9_0 H -0.410971448960093 -0.570232353526181 0.550295860413691
H10_0 H -0.418018158946470 -0.542372453118697 0.160886880441547
H13_0 H -0.334617123851151 -0.704067921866182 0.527195317266345
H14_0 H -0.317498748997899 -0.718698466220796 0.130315828932843
H11_0 H -0.462705402643879 -0.686743232083677 0.383312905836332
H12_0 H -0.437764434203090 -0.669074655440161 -0.001763538419983
H2_1 H -0.262785949180576 -0.583431051350150 -0.069305274212818
N2_1 N -0.223107723213804 -0.574273793729580 -0.230899998896283
C4_1 C -0.174594992035713 -0.514137823055976 -0.152029883529525
C6_1 C -0.162146158492584 -0.624990126384833 -0.208758388517340
C5_1 C -0.109949413086793 -0.561525342562482 -0.233980781737007
H9_1 H -0.182722666796667 -0.465271577550062 -0.286218104134714
H10_1 H -0.176076760710174 -0.500188109690243 0.092676480542342
H13_1 H -0.160247056258039 -0.665762411249207 -0.389137232272277
H14_1 H -0.158867842518832 -0.651907211495150 0.014939574037796
H11_1 H -0.091514393662876 -0.553127766292673 -0.468716497361547
H12_1 H -0.064082700621719 -0.560628486139490 -0.079632617821685
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            75
# Energy:          -5878.5903188 kJ/mol
# Relative energy: 1.6821358 kJ/mol
# Density:         1.019109892 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_75
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 20.575392892814435
_cell_length_b 4.283474365166046
_cell_length_c 16.900073063907421
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.926109260019288
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.141466215097767 1.050044743040810 -0.697209987327824
C4_0 C 0.205668558556582 0.949360240387194 -0.667972784385766
C6_0 C 0.113714177546644 1.047335175614008 -0.614618022759895
H2_0 H 0.120723055059893 0.889967865490655 -0.734912717242446
C5_0 C 0.183398114932175 1.048037079148065 -0.583273191305976
H9_0 H 0.213681558170448 0.695406451431119 -0.673084059172186
H10_0 H 0.247755895861778 1.070365548083261 -0.695432441182272
H13_0 H 0.087068093849269 0.830574527001017 -0.599450357650748
H14_0 H 0.082312456668567 1.247153624727935 -0.599176605150355
H11_0 H 0.193621460900686 0.887734412491448 -0.534807943804194
H12_0 H 0.200016169513792 1.282596492974428 -0.567836631392840
H2_1 H 0.119145412433100 1.389488088920991 -0.767808590689049
N2_1 N 0.100120717475678 1.550964718586459 -0.806527019126707
C4_1 C 0.038548636159691 1.446350476222707 -0.842293112972059
C6_1 C 0.133140856957056 1.555703857494511 -0.886456666421422
C5_1 C 0.066071480846739 1.547453781787587 -0.924670622767249
H9_1 H -0.005454976248257 1.565578725578391 -0.819263685885400
H10_1 H 0.030851556417946 1.192230121449441 -0.837581070375801
H13_1 H 0.164078286150459 1.760939771655540 -0.898316272592286
H14_1 H 0.162111459442644 1.343910938101379 -0.899525243499087
H11_1 H 0.049248471968590 1.779549714712096 -0.941977219785495
H12_1 H 0.060173849594723 1.385659428520184 -0.973998921394724
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            76
# Energy:          -5878.5852102 kJ/mol
# Relative energy: 1.6872444 kJ/mol
# Density:         1.013305593 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_76
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 35.673006106192013
_cell_length_b 4.309184777245527
_cell_length_c 10.332459789363337
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 70.479077131560729
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.153306651483997 0.433384317912087 0.649808625227375
C4_0 C 0.168347214695556 0.525565379116731 0.762718960523427
C6_0 C 0.194826450314519 0.425824242869660 0.551882591352635
H2_0 H 0.135255845326713 0.597802839098284 0.626490006031185
C5_0 C 0.210380529002533 0.416002844386452 0.674656241117050
H9_0 H 0.166956761994546 0.778039576210364 0.781038237139931
H10_0 H 0.153960888032499 0.407411843007110 0.861030606659729
H13_0 H 0.203579610950303 0.640681954842933 0.491111785003945
H14_0 H 0.201644126154847 0.227217792199639 0.481041169427189
H11_0 H 0.235449439009986 0.567208836616747 0.670064980529569
H12_0 H 0.216908789645718 0.179490364069775 0.699819574849932
H2_1 H 0.119780009145850 0.097212670434135 0.625562535660216
N2_1 N 0.101783364187184 -0.067961249822552 0.602487692991303
C4_1 C 0.086874712629781 0.021316267162047 0.488914195731316
C6_1 C 0.060224215294739 -0.074420960929882 0.700064670019675
C5_1 C 0.044759991969614 -0.086522441918156 0.577093487756686
H9_1 H 0.101309274238975 -0.098986896092529 0.391182669016853
H10_1 H 0.088349451511178 0.273335493243122 0.469438756228589
H13_1 H 0.053289104292360 -0.271833972272960 0.771686999497379
H14_1 H 0.051505759496980 0.141476224904375 0.760075835350442
H11_1 H 0.038119452214461 -0.323389476619894 0.552618852929119
H12_1 H 0.019791170509809 0.064927083532761 0.580962129798137
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            77
# Energy:          -5878.5843863 kJ/mol
# Relative energy: 1.6880683 kJ/mol
# Density:         0.9896949608 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_77
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2'
_symmetry_Int_Tables_number 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/2,y+1/2,-z
4 x+1/2,-y+1/2,-z
_cell_length_a 9.979816142659910
_cell_length_b 17.380858273564328
_cell_length_c 4.418188430688019
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.783243354361862 0.150277544170538 0.495072467245881
C4_0 C 0.903835303308230 0.100405911222141 0.522563425482831
C6_0 C 0.695603565867410 0.081865269844808 0.538737207857239
H2_0 H 0.776935012585842 0.192317603082013 0.661885481796844
C5_0 C 0.815384358710173 0.029404530068714 0.457022180945288
H9_0 H 0.984956448968268 0.113611663593540 0.362322775420803
H10_0 H 0.946135887333548 0.099424019242924 0.753393945542953
H13_0 H 0.606815662116263 0.079863824235067 0.391795472996529
H14_0 H 0.663200231261267 0.074183653087413 0.775707320292113
H11_0 H 0.816206486564255 0.013380758312391 0.217151519868719
H12_0 H 0.831383273904165 -0.022053756190944 0.594868092772512
H2_1 H 0.793513976385413 0.218902814805796 0.158619037734076
N2_1 N 0.806719581228049 0.261203702261759 -0.005195156438782
C4_1 C 0.742209686901748 0.335777570728777 0.072803548655260
C6_1 C 0.941086050272950 0.298815190078323 0.001981162357861
C5_1 C 0.871979014723343 0.378236760731662 -0.020135516772531
H9_1 H 0.650423066720796 0.348784583688474 -0.055180590914251
H10_1 H 0.720100360873896 0.341361164098530 0.316589543494887
H13_1 H 1.008771062741545 0.282220453675956 -0.183078679579985
H14_1 H 0.994401415357639 0.290738591338362 0.218348458772910
H11_1 H 0.867759336038580 0.399846045988077 -0.252931933495103
H12_1 H 0.908178048327226 0.424091927581007 0.128778507829631
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            78
# Energy:          -5878.5807274 kJ/mol
# Relative energy: 1.6917272 kJ/mol
# Density:         1.023737191 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_78
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 9.913081572161410
_cell_length_b 4.290449811390729
_cell_length_c 17.936069445379818
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 76.217630964238722
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.754951350790127 1.428983131329456 -0.943223493416953
C4_0 C 0.881926587131747 1.404992995164741 -0.912812530782516
C6_0 C 0.672025609519527 1.524236965699491 -0.865990456801399
H2_0 H 0.760613362491733 1.596212136230744 -0.985691847637334
C5_0 C 0.790043832961177 1.408156131511108 -0.830027129689867
H9_0 H 0.944564824623302 1.195325655277097 -0.931268960143937
H10_0 H 0.950647381550804 1.609945369189936 -0.925676644893147
H13_0 H 0.570665061072579 1.408200927749469 -0.847696637657552
H14_0 H 0.655671272415846 1.778149854746764 -0.860194066299290
H11_0 H 0.770952056895072 1.174455561046713 -0.805064320089025
H12_0 H 0.821861048266901 1.561974491579775 -0.788637569280728
H12_1 H 0.508663445802884 1.262725706983956 -0.708591514268142
C5_1 C 0.441060565720753 1.425445524975135 -0.669805364618509
C4_1 C 0.458206564360516 1.442841059148868 -0.586520651596629
C6_1 C 0.290429402410186 1.318496717697206 -0.634319002251534
H11_1 H 0.446638948679354 1.653910741886408 -0.697678167909306
N2_1 N 0.304391068991167 1.425892835191175 -0.557417433882507
H9_1 H 0.505489171552768 1.654957499432159 -0.569704191967472
H10_1 H 0.513581360943724 1.239667204262017 -0.570771723843745
H13_1 H 0.207107894912627 1.433476778581455 -0.655035115469985
H14_1 H 0.277096026711149 1.064174664317694 -0.637461815294168
H2_1 H 0.271854053136100 1.263481983398632 -0.514004224421626
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            79
# Energy:          -5878.5782973 kJ/mol
# Relative energy: 1.6941572 kJ/mol
# Density:         0.9846664908 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_79
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 4.475056612604188
_cell_length_b 5.299822488786490
_cell_length_c 32.478079128818607
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.235576848452197 0.660051467661210 0.097675605489428
C4_0 C 0.221325411436992 0.755418136128456 0.054608247458046
C6_0 C 0.295132366304258 0.400569964704814 0.082109029367278
H2_0 H 0.406160999466311 0.736483257155528 0.115524014368351
C5_0 C 0.178771501370331 0.481615251314658 0.039293060593388
H9_0 H 0.039568663355435 0.890128587515335 0.048614778594101
H10_0 H 0.433053467933788 0.839345913282250 0.043859883062405
H13_0 H 0.174467814429967 0.249898349183503 0.098277521266253
H14_0 H 0.534951694039591 0.351952530862252 0.081609451435202
H11_0 H -0.057147239823960 0.433747281475760 0.034691300268661
H12_0 H 0.307092250282385 0.422048716389370 0.012303376146776
H2_1 H -0.094466989544936 0.757601008797650 0.131882569431176
N2_1 N -0.264279304542353 0.834035872523238 0.149883998481629
C4_1 C -0.281773916218181 0.733690151612687 0.192611683237483
C6_1 C -0.199523337143384 1.090673822950669 0.166264676894741
C5_1 C -0.315395320083613 1.006260601671618 0.208948538501322
H9_1 H -0.467508707526848 0.602275104778944 0.198161237818533
H10_1 H -0.072711720861285 0.643180187727859 0.203019348532473
H13_1 H -0.318503885183113 1.244592680215810 0.150678787021858
H14_1 H 0.041102652331909 1.136329931354620 0.166668001826028
H11_1 H -0.549130369220447 1.058894555828083 0.214210562084413
H12_1 H -0.182844248134293 1.059470981638577 0.235921481920448
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            80
# Energy:          -5878.5716469 kJ/mol
# Relative energy: 1.7008077 kJ/mol
# Density:         0.9822065679 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_80
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.491387656078865
_cell_length_b 32.424795194261080
_cell_length_c 7.104579060176301
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 131.725133475097039
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.176298400071998 0.149201143091109 0.075858138003327
C4_0 C -0.266454609500713 0.192174620169883 -0.022668589798783
C6_0 C 0.020222690328318 0.165261613114717 0.331794998705493
H2_0 H -0.426601539218950 0.131117137045090 -0.002847475429704
C5_0 C 0.046158682435727 0.208393651383459 0.250762291709054
H9_0 H -0.213406272184823 0.198305082701612 -0.150560534903792
H10_0 H -0.572373289763336 0.202115520697797 -0.116436338583380
H13_0 H 0.300976203624790 0.149892216468624 0.487303847211895
H14_0 H -0.177321826694124 0.164924011498561 0.372953218849865
H11_0 H 0.336834156919275 0.214197381588360 0.307537873932167
H12_0 H -0.036443022784976 0.235010165171306 0.302429195009840
H2_1 H 0.050448955673265 0.114831993928444 -0.022987679777006
N2_1 N 0.143339089201863 0.097099250743139 -0.097790319510675
C4_1 C -0.183284513223078 0.080984075806376 -0.356653573551020
C6_1 C 0.265841007638879 0.054179468459416 0.000271545101641
C5_1 C 0.026830780365567 0.038548926233970 -0.272151412955698
H9_1 H -0.221905236696685 0.097305558553170 -0.507079379253607
H10_1 H -0.474967680836033 0.079748209586448 -0.407455106768488
H13_1 H 0.589716458281195 0.048865676578121 0.137041946808503
H14_1 H 0.141813065500655 0.042947861342825 0.082589000540881
H11_1 H 0.214218810976480 0.034421354068089 -0.318242279408841
H12_1 H -0.158360957028098 0.011059652308773 -0.330807634388824
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            81
# Energy:          -5878.5615446 kJ/mol
# Relative energy: 1.7109100 kJ/mol
# Density:         1.018657862 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_81
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 20.593191789059436
_cell_length_b 4.267559574070675
_cell_length_c 16.947787515856731
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.066640504740377
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.361607986800585 1.013913583050974 -0.693768409567186
C4_0 C 0.293758515426843 1.006304805163433 -0.664726730887465
C6_0 C 0.386279308730735 0.921099400725307 -0.613952653153238
H2_0 H 0.370863876705791 0.851521761826562 -0.737773477853139
C5_0 C 0.320430089913488 1.017767679571539 -0.578912192034242
H9_0 H 0.262827468403834 1.201220848000282 -0.685052009494557
H10_0 H 0.268375590180960 0.784495498350943 -0.678080883484875
H13_0 H 0.429842656309606 1.048483189133950 -0.593375289156309
H14_0 H 0.395537536912606 0.667469314144521 -0.608577896249595
H11_0 H 0.321193879292814 1.255718666136059 -0.554627425168518
H12_0 H 0.298741147970533 0.859036023437910 -0.536050020102216
H2_1 H 0.385267569308743 1.353269190300347 -0.764166849047590
N2_1 N 0.393635265731083 1.512318433895303 -0.809195565693999
C4_1 C 0.460986652407267 1.502885504843800 -0.839959010724426
C6_1 C 0.367629153609976 1.407949931838221 -0.887578489065587
C5_1 C 0.432999283779941 1.495263403519383 -0.925139824205070
H9_1 H 0.487545994345437 1.286758553231315 -0.824150786321670
H10_1 H 0.491333960638842 1.704508006743261 -0.823057476896496
H13_1 H 0.357574856722967 1.154253281649564 -0.889989164552441
H14_1 H 0.324232680205079 1.534986972094049 -0.908596836408284
H11_1 H 0.454059920118753 1.326695373582234 -0.966015427590831
H12_1 H 0.431991132391080 1.727047762245743 -0.952965923041428
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            82
# Energy:          -5878.5586083 kJ/mol
# Relative energy: 1.7138463 kJ/mol
# Density:         1.023914374 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_82
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 34.950011923758012
_cell_length_b 9.935150571093560
_cell_length_c 4.266619618217402
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.221484518216442 -0.030540655468305 -0.477400791393576
C4_0 C -0.206602013886149 -0.170997233572011 -0.464211582065854
C6_0 C -0.183132594582046 0.018675222287164 -0.578243323928827
H2_0 H -0.242975202496193 -0.015895217016928 -0.641753854701281
C5_0 C -0.165235615673364 -0.116124312478481 -0.471894128198382
H9_0 H -0.215352159512777 -0.227612880290499 -0.255080134730181
H10_0 H -0.213729865708289 -0.231506767588775 -0.672784848042913
H13_0 H -0.173389975595339 0.110594908582837 -0.458963054194622
H14_0 H -0.181011393762086 0.034623117333391 -0.833371109876794
H11_0 H -0.152166597426811 -0.110446678888430 -0.238808355034215
H12_0 H -0.145112180155025 -0.164761514881978 -0.632685267433355
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            83
# Energy:          -5878.5555155 kJ/mol
# Relative energy: 1.7169391 kJ/mol
# Density:         1.012459272 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_83
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.321359106489507
_cell_length_b 17.759070673954973
_cell_length_c 10.616477215392530
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 66.849709606145055
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -1.012193933901797 0.568258423873077 0.712909759634508
C4_0 C -1.156105600834395 0.538795986463455 0.855640497888217
C6_0 C -0.868853954729086 0.492581394255540 0.661777663041109
H2_0 H -0.832207104054901 0.610173956725800 0.695153744722051
C5_0 C -1.108551288014776 0.457554526988145 0.798677816080853
H9_0 H -0.998125587040726 0.550632711360260 0.913540543734892
H10_0 H -1.413757867906440 0.557699930964730 0.917007670201618
H13_0 H -0.602062885155537 0.487380823459306 0.646307308722810
H14_0 H -0.895638537273541 0.474218220888570 0.567815025115937
H11_0 H -1.002679958385431 0.415952727673678 0.846740360527201
H12_0 H -1.338308830141814 0.434560855946480 0.793215484181262
H2_1 H -1.299604658369358 0.634233584570951 0.662334795775680
N2_1 N -1.437261946411459 0.673505340633919 0.633328232073452
C4_1 C -1.304153417728403 0.685823936864131 0.482467161527691
C6_1 C -1.362089116917244 0.753398342815852 0.653981074509018
C5_1 C -1.323495730354492 0.771829142645175 0.506055166640653
H9_1 H -1.459550101228085 0.661563870905852 0.431859345097944
H10_1 H -1.043454061825017 0.665805851005366 0.428448331914864
H13_1 H -1.564116953916854 0.782332960543361 0.737945584121083
H14_1 H -1.125274316740126 0.760078022112432 0.669092242233408
H11_1 H -1.550079024634273 0.797091209233105 0.501386795924752
H12_1 H -1.104049716596658 0.804903546485728 0.442361132591826
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            84
# Energy:          -5878.5541025 kJ/mol
# Relative energy: 1.7183521 kJ/mol
# Density:         1.009147118 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_84
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.803207525105313
_cell_length_b 4.282624316113405
_cell_length_c 20.126705623218857
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 62.807414273352229
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -1.149400518452973 -0.000496045443684 0.639787580867122
C4_0 C -0.985236933850997 -0.020979351084288 0.583132219600266
C6_0 C -1.106579045770603 -0.085579798816928 0.699623699625160
H2_0 H -1.219448544208227 -0.163037237465061 0.631981005406702
C5_0 C -0.937954898517829 -0.001979783673443 0.646444638514700
H9_0 H -0.955160392046109 -0.247207831939080 0.553772753367394
H10_0 H -0.946035570346857 0.166353118373189 0.541179082619518
H13_0 H -1.122356571326175 -0.336019715490394 0.713937413731689
H14_0 H -1.164637400807263 0.050967047545034 0.751328526836762
H11_0 H -0.848840189619515 -0.162485294426086 0.643960580744256
H12_0 H -0.908546074176952 0.236068837587696 0.655262246429569
H2_1 H -1.273153227564336 0.335458748946257 0.631096990836565
N2_1 N -1.338439392637383 0.499869393926266 0.620367034860168
C4_1 C -1.362613359274500 0.429082252111721 0.554075220203938
C6_1 C -1.506774251366904 0.477388410741219 0.669562437082789
C5_1 C -1.533939600145910 0.513937281267376 0.600113832141496
H9_1 H -1.293724933630652 0.570678274971648 0.504334473763074
H10_1 H -1.345554832707095 0.180379811784917 0.538030426344544
H13_1 H -1.554296949797549 0.657196063704192 0.713184685768875
H14_1 H -1.543310131827468 0.246522594648335 0.696140994502243
H11_1 H -1.558159703168917 0.755841483176718 0.591154979109323
H12_1 H -1.618187105272219 0.359293108595227 0.595593401052636
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            85
# Energy:          -5878.5501169 kJ/mol
# Relative energy: 1.7223377 kJ/mol
# Density:         1.018229387 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_85
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 19.804412463260217
_cell_length_b 4.266930821304046
_cell_length_c 20.572035956715450
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 121.021226196287742
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.051042316139694 1.168170284867566 -0.920113659569743
C4_0 C -0.079040253074812 1.276347670654192 -0.998995782674379
C6_0 C -0.133640602488651 1.172188193056635 -0.936573463689019
H2_0 H -0.013671949621611 1.326432725627427 -0.878832971223004
C5_0 C -0.163795811990660 1.179461021171114 -1.022409454093063
H9_0 H -0.073013042769911 1.531542686172149 -1.002711305277055
H10_0 H -0.051650279615915 1.157528873295691 -1.027017382131662
H13_0 H -0.148622869301916 1.387508289168571 -0.917032366290285
H14_0 H -0.150012751037486 0.968922058058248 -0.914763770245283
H11_0 H -0.211340112519699 1.343678393613627 -1.057469467377393
H12_0 H -0.179624822606871 0.946379615290492 -1.048408092888361
H2_1 H 0.019138836648111 0.828100178213092 -0.858257907125017
N2_1 N 0.057532195865045 0.666180254602297 -0.818897370490606
C4_1 C 0.137453133346397 0.664640086845199 -0.809198201778482
C6_1 C 0.092277481994975 0.767178597847737 -0.738432775548731
C5_1 C 0.174496232132877 0.665593909156222 -0.722209669849275
H9_1 H 0.150959211436398 0.880070725239967 -0.829926725001650
H10_1 H 0.149481855187606 0.461656926567113 -0.834651561544530
H13_1 H 0.087844468750941 1.021988769910520 -0.732546686177932
H14_1 H 0.068600565885302 0.645765596157192 -0.707356229231022
H11_1 H 0.223788005932603 0.825924346679840 -0.689271494499240
H12_1 H 0.190988350721900 0.430664858471800 -0.697410559906425
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            86
# Energy:          -5878.5311320 kJ/mol
# Relative energy: 1.7413226 kJ/mol
# Density:         1.005285988 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_86
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 20.148715325156715
_cell_length_b 4.301021821922867
_cell_length_c 9.760566773652670
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 63.123263251233354
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.120901623217946 0.590714978626752 -0.661148114102148
C4_0 C -0.169353443594028 0.607196082097060 -0.492277044188466
C6_0 C -0.054736746748496 0.665405038994127 -0.637119517915751
H2_0 H -0.132765285029670 0.755182463055999 -0.724891793278394
C5_0 C -0.099518313920765 0.575821886407179 -0.466005161631267
H9_0 H -0.196951841426655 0.834486976727870 -0.453910046963498
H10_0 H -0.211856885881726 0.424256283238408 -0.445660265330747
H13_0 H -0.039891758736680 0.914332862129408 -0.652763012323952
H14_0 H -0.004705311625072 0.528409079894717 -0.707278765563149
H11_0 H -0.095295556546742 0.729273516977868 -0.380845888615736
H12_0 H -0.089239625832359 0.335420728837932 -0.443479616433605
H2_1 H -0.131651282922037 0.253797322208079 -0.780815912120448
N2_1 N -0.140798585990330 0.090434573947877 -0.848893978393323
C4_1 C -0.199289334981858 0.181738205770349 -0.894733955129613
C6_1 C -0.083942770993146 0.094112588423339 -1.013015429429387
C5_1 C -0.146854409953237 0.086930914837817 -1.062090280984361
H9_1 H -0.251959677984935 0.053859157449724 -0.835768165073020
H10_1 H -0.211453853663676 0.433054853568766 -0.882278036089867
H13_1 H -0.045051625147487 -0.102887517667971 -1.047750049766413
H14_1 H -0.051287879809174 0.311118210858560 -1.046915955226697
H11_1 H -0.158104045518048 -0.148091541123371 -1.089569992402290
H12_1 H -0.142324443554323 0.245820508739510 -1.153552049616182
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            87
# Energy:          -5878.5224702 kJ/mol
# Relative energy: 1.7499844 kJ/mol
# Density:         1.021696692 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_87
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 9.923694851253954
_cell_length_b 69.803945583675755
_cell_length_c 4.286708804287635
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.263858003094822 0.326677689143566 -0.561714434492983
C4_0 C -0.214417831229868 0.345883011527522 -0.661543745384232
C6_0 C -0.404253220595324 0.334198544806559 -0.545460705415931
H2_0 H -0.250109063799343 0.315965821943763 -0.726679577479955
C5_0 C -0.348911723661007 0.354888221210846 -0.553551995255592
H9_0 H -0.122024177403270 0.350693870549165 -0.543631637658357
H10_0 H -0.198932717190544 0.346992823056895 -0.915588565272878
H13_0 H -0.460189865355903 0.329821941336284 -0.336213667134160
H14_0 H -0.465742997057895 0.330674555380541 -0.751831765739096
H11_0 H -0.342495874950630 0.361421134911997 -0.321575969707980
H12_0 H -0.397831873859175 0.364990626864083 -0.712764555890827
H2_1 H -0.217901689661619 0.308886000782036 -0.227243404592169
N2_1 N -0.204273073234267 0.298261994315764 -0.060801885972477
C4_1 C -0.063821226709630 0.290827975930848 -0.039399934550373
C6_1 C -0.252999722586003 0.278949232403332 -0.156766020047515
C5_1 C -0.118827293269077 0.270116905372651 -0.042766810940566
H9_1 H -0.001542953065884 0.294141636228491 -0.245438360214537
H10_1 H -0.008771514799787 0.295458047998266 0.169720828635694
H13_1 H -0.267341385037607 0.277547096526896 -0.410808512700814
H14_1 H -0.345709706122100 0.274233584835040 -0.039413800830422
H11_1 H -0.068994858168883 0.259873468283336 -0.197911388073564
H12_1 H -0.126596891085681 0.263843234502848 0.190941110118734
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            88
# Energy:          -5878.5206753 kJ/mol
# Relative energy: 1.7517793 kJ/mol
# Density:         1.020380555 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_88
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 20.571857652322077
_cell_length_b 4.263920287159859
_cell_length_c 8.477402798917909
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.594657070806363
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.363282175369664 -0.092577883960426 -0.615075849998706
C4_0 C -0.387351566385061 -0.000072857005402 -0.775731413571493
C6_0 C -0.295135803089263 -0.084754040979820 -0.670009392170248
H2_0 H -0.373023251366809 0.070211608997304 -0.527644029253507
C5_0 C -0.321158699669579 -0.097267488513498 -0.842728073519556
H9_0 H -0.430882633912101 -0.127145333666905 -0.818755231065497
H10_0 H -0.396545464610083 0.253764948476614 -0.787051263313636
H13_0 H -0.264300564466657 -0.279566549535886 -0.627719247118648
H14_0 H -0.269848278281310 0.137496159675169 -0.642473486479259
H11_0 H -0.321806719974339 -0.335943543612085 -0.890643834972482
H12_0 H -0.299067172868802 0.060837027036082 -0.927756811150514
H2_1 H -0.386307577789727 -0.430662793013153 -0.473244569856788
N2_1 N -0.394925484573120 -0.593157369502075 -0.385084878218381
C4_1 C -0.461467304551205 -0.575744816111327 -0.320256776489283
C6_1 C -0.366318964937176 -0.505806327425198 -0.227734779586791
C5_1 C -0.431430474157398 -0.588766078195860 -0.151359991281962
H9_1 H -0.486392594471227 -0.351763255422232 -0.345947203116321
H10_1 H -0.493994423185115 -0.768203840538838 -0.356809920323498
H13_1 H -0.354384334919125 -0.254252895627069 -0.217899112533646
H14_1 H -0.323311113693139 -0.642734610239756 -0.190487159785132
H11_1 H -0.450051881237534 -0.424364006842131 -0.064412278583826
H12_1 H -0.431721194722695 -0.825734593793509 -0.101454536398806
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            89
# Energy:          -5878.5204958 kJ/mol
# Relative energy: 1.7519588 kJ/mol
# Density:         0.9818132985 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_89
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 4'
_symmetry_Int_Tables_number 79
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z
4 y,-x,z
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,-y+1/2,z+1/2
7 -y+1/2,x+1/2,z+1/2
8 y+1/2,-x+1/2,z+1/2
_cell_length_a 18.683522439693441
_cell_length_b 18.683522439693441
_cell_length_c 4.426117319442091
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.320543341597463 -0.608573469881471 1.253661009317679
C4_0 C 0.333579639874132 -0.686801707912978 1.220764312696238
C6_0 C 0.398652177202420 -0.594563008264240 1.224021604115171
H2_0 H 0.289065834851718 -0.586346831673140 1.084476929449509
C5_0 C 0.413594505344811 -0.674306286308878 1.293247772496866
H9_0 H 0.302604541381137 -0.720700720708347 1.376259386407463
H10_0 H 0.325174358111584 -0.706525982559299 0.988225225571878
H13_0 H 0.419917462726444 -0.554651819561372 1.382889619184196
H14_0 H 0.414839452819223 -0.579232364394975 0.993075342866959
H11_0 H 0.426159149962876 -0.683397802939909 1.531932225600784
H12_0 H 0.453287200149905 -0.701845801505597 1.153555290833062
H2_1 H 0.263926042193379 -0.575015155886077 1.583071222153966
N2_1 N 0.227821288895174 -0.562287944058358 1.754064512780025
C4_1 C 0.180092023387951 -0.500303194539654 1.690891975778452
C6_1 C 0.164489301500762 -0.610622824666116 1.765665289600330
C5_1 C 0.115658638051023 -0.544549195007992 1.805060663722903
H9_1 H 0.193486100001835 -0.450969868773188 1.814102637525583
H10_1 H 0.176065955682598 -0.487427568435399 1.448305501182458
H13_1 H 0.165367596349126 -0.650119620497889 1.949858706708983
H14_1 H 0.154660144940062 -0.639140641354649 1.551232388321057
H11_1 H 0.103259241631013 -0.534073632666337 2.042890043044186
H12_1 H 0.066277647378082 -0.542458720240947 1.672560298742248
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            90
# Energy:          -5878.5193636 kJ/mol
# Relative energy: 1.7530910 kJ/mol
# Density:         0.9835864249 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_90
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.295783143699802
_cell_length_b 5.319877931873333
_cell_length_c 17.166664843424719
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 55.097269512328417
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.848152149614172 0.721959561479154 0.277194581633311
C4_0 C -0.705189856820415 0.626403933060424 0.269027493065515
C6_0 C -0.853953147118874 0.940428470365995 0.333348920886271
H2_0 H -0.947948312123607 0.607702038004939 0.312964995735374
C5_0 C -0.678142433743858 0.892430189116520 0.293418144322914
H9_0 H -0.732063279423307 0.488107068091224 0.324317560523898
H10_0 H -0.613641408166858 0.546782809303022 0.199388718700465
H13_0 H -0.932468255875938 0.908826599092726 0.410907249408187
H14_0 H -0.886311555918408 1.120323680790076 0.317325913756773
H11_0 H -0.642500594652950 0.907467631421579 0.342252534829573
H12_0 H -0.597613288705667 1.005026176471533 0.229875213122190
H2_1 H -0.838881015454553 0.860296804988121 0.169697027748750
N2_1 N -0.840176796749181 0.972686538689466 0.120598213228785
C4_1 C -0.738871170632221 1.201134466024317 0.091680388940748
C6_1 C -0.744630560864437 0.883119500496404 0.020565424266127
C5_1 C -0.680768377679225 1.153334582740082 -0.012387302160845
H9_1 H -0.803211792004902 1.376241872703518 0.126022649421641
H10_1 H -0.642360249218950 1.182093050836535 0.101560732858870
H13_1 H -0.813963131401261 0.800058416034703 -0.003324035446413
H14_1 H -0.650067131321831 0.749908472174447 0.004564038663280
H11_1 H -0.748686168058244 1.259791016064584 -0.032341948883398
H12_1 H -0.554142221068991 1.175882152640643 -0.067564367226735
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            91
# Energy:          -5878.5188758 kJ/mol
# Relative energy: 1.7535788 kJ/mol
# Density:         1.010117798 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_91
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.257503711018218
_cell_length_b 8.106618411177822
_cell_length_c 8.932737062831791
_cell_angle_alpha 86.157448768555071
_cell_angle_beta 83.866573672291111
_cell_angle_gamma 83.378760963021463
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.715416417561198 0.185746933145602 0.910587721462836
C4_0 C 0.435046259211163 0.244533927242619 0.934959698822322
C6_0 C 0.763704901525560 0.348030518031057 0.829741978489048
H2_0 H 0.800054661590276 0.165138212525474 1.010864756871280
C5_0 C 0.473137182961766 0.385407526312441 0.811964686229425
H9_0 H 0.306421869013488 0.152252106230611 0.916401402024385
H10_0 H 0.377183909262953 0.292294697366098 1.047606196806114
H13_0 H 0.896753354679862 0.338189879226342 0.726238413084244
H14_0 H 0.832159393723311 0.435698992396282 0.901656035199310
H11_0 H 0.424391700905560 0.354141119686535 0.701774999325444
H12_0 H 0.381553209945791 0.510179731814999 0.836688558213054
H2_1 H 0.923518576837925 -0.019988111750425 0.823158334442332
N2_1 N 1.071458658576972 -0.109209354082556 0.788776910786813
C4_1 C 1.272592695544263 -0.043694019181392 0.677190243129762
C6_1 C 1.009606361091548 -0.222005462486928 0.675857548887326
C5_1 C 1.265525086761776 -0.193806635773981 0.580248059178807
H9_1 H 1.454085060255127 -0.029849407660632 0.723264473089001
H10_1 H 1.206422245093487 0.075493248914851 0.619404799032673
H13_1 H 0.984462916028541 -0.349302443082595 0.720575489745335
H14_1 H 0.839978787918278 -0.173185344668535 0.617439420767766
H11_1 H 1.419703494598320 -0.293784193824800 0.598990201677475
H12_1 H 1.258430928228307 -0.167639859664768 0.458870132813701
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            92
# Energy:          -5878.5139144 kJ/mol
# Relative energy: 1.7585402 kJ/mol
# Density:         0.9855325337 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_92
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P -4'
_symmetry_Int_Tables_number 81
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
_cell_length_a 13.254552645099293
_cell_length_b 13.254552645099293
_cell_length_c 4.380646788468454
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.149864927061382 -0.295744160499525 0.235148452244871
C4_0 C -0.162372797331268 -0.187364783345713 0.316335997274273
C6_0 C -0.038116376022326 -0.283778982490158 0.244803770892542
H2_0 H -0.177981197796718 -0.345406509894362 0.398452916601801
C5_0 C -0.051473882246814 -0.168170045988398 0.224104937012137
H9_0 H -0.221215111552663 -0.147310285214076 0.187630922534012
H10_0 H -0.175783432429939 -0.175489792760004 0.562301880562308
H13_0 H 0.002719432302391 -0.321481725434431 0.058363830183023
H14_0 H -0.004571730858895 -0.307662080799217 0.463748590284898
H11_0 H -0.044371972668121 -0.140008323848553 -0.009970066130766
H12_0 H -0.005466495813466 -0.121343565377328 0.375696190363152
H2_1 H -0.198998131747342 -0.375024652977428 -0.101567377010153
N2_1 N -0.215772703910821 -0.428759955174061 -0.266585008757137
C4_1 C -0.313630406351389 -0.482137435213573 -0.222671530810412
C6_1 C -0.160730087625961 -0.525803606067081 -0.224738066221216
C5_1 C -0.260018745027032 -0.583552895118338 -0.286170844879747
H9_1 H -0.374022379375867 -0.458872890277075 -0.379738525773461
H10_1 H -0.342370628725594 -0.477185383254151 0.013236689102143
H13_1 H -0.097616822862889 -0.537843603367043 -0.383741543282280
H14_1 H -0.132900962547215 -0.536755990605961 0.010437760788686
H11_1 H -0.267071143554371 -0.607489619600315 -0.524672260860008
H12_1 H -0.278278610986088 -0.647330865728798 -0.137805007362960
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            93
# Energy:          -5878.5136981 kJ/mol
# Relative energy: 1.7587565 kJ/mol
# Density:         1.005849451 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_93
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 20.665615322505825
_cell_length_b 4.326300652310070
_cell_length_c 19.989367339423367
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 122.449611551483613
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.321279962443582 -0.249895240982892 0.560484124307944
C4_0 C -0.307177726955040 -0.281611914421730 0.641472988401532
C6_0 C -0.238460879684384 -0.308920753684003 0.593108656383065
H2_0 H -0.357824196422881 -0.415911567796616 0.520274691145700
C5_0 C -0.220535678735875 -0.234264800271492 0.677015658805385
H9_0 H -0.336766912171567 -0.110104929040933 0.656365111063397
H10_0 H -0.320339010830640 -0.514383681877352 0.653582998839954
H13_0 H -0.212602035139510 -0.160071953153926 0.569077505116836
H14_0 H -0.226324100619926 -0.551983711383368 0.586974015352146
H11_0 H -0.202665491758421 0.006246109773423 0.694170127554416
H12_0 H -0.180692595291152 -0.386636505171085 0.725639315563506
H2_1 H -0.381832086031162 0.082312791593714 0.489813726413034
N2_1 N -0.417956291025513 0.250547725341498 0.450142598131490
C4_1 C -0.500912054844257 0.204878780103026 0.418784569212227
C6_1 C -0.433934961238917 0.221648479590058 0.368411725603948
C5_1 C -0.519608016719995 0.286334642153829 0.334928806483257
H9_1 H -0.515540425277860 -0.036686950700530 0.422994753977047
H10_1 H -0.524338546454414 0.355389411389160 0.445064691457336
H13_1 H -0.424389123661275 -0.014007990971611 0.354231910027660
H14_1 H -0.402872433643589 0.386089598752623 0.353661775379129
H11_1 H -0.561853958005838 0.143210286044203 0.285435305360878
H12_1 H -0.534571892766098 0.530491835112874 0.320103923940891
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            94
# Energy:          -5878.5086216 kJ/mol
# Relative energy: 1.7638330 kJ/mol
# Density:         0.9856784609 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_94
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 32.606137096833407
_cell_length_b 5.299839206765390
_cell_length_c 4.452890764648843
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.902697908592291 0.409121447921348 1.013545639793698
C4_0 C -0.945592210380317 0.504969436020092 1.005279382251179
C6_0 C -0.918161430546616 0.149019923107145 1.069854260543768
H2_0 H -0.884546296996865 0.483147774512661 1.184366616007821
C5_0 C -0.960966469882611 0.231957051111232 0.958022282799266
H9_0 H -0.955904834001492 0.585605169865782 1.220899983767923
H10_0 H -0.951869866568935 0.642530595736593 0.826242122493961
H13_0 H -0.918304842792948 0.097224379960995 1.309964635453275
H14_0 H -0.902286555857098 -0.000183724748575 0.944430909099278
H11_0 H -0.987674434285607 0.170615648329759 1.087753610187542
H12_0 H -0.965890924421695 0.187695591540679 0.720304605615591
H2_1 H -0.868320506123647 0.507006922327143 0.683844433160942
N2_1 N -0.850029533317830 0.580789332772395 0.513621658454840
C4_1 C -0.807385610916973 0.480941563073115 0.504312580465514
C6_1 C -0.833949499350352 0.838798050098064 0.573988361083290
C5_1 C -0.791182712228282 0.753067610716493 0.464034627118352
H9_1 H -0.801425246169145 0.345651370760129 0.322108743483334
H10_1 H -0.797409820944658 0.395259369908945 0.717995897430674
H13_1 H -0.849302914728931 0.990400716222990 0.449131466547596
H14_1 H -0.834005187237943 0.888644272494162 0.814656955069885
H11_1 H -0.785627633568463 0.800936829905482 0.228039239140750
H12_1 H -0.764570010879530 0.809547170089224 0.597946337231523
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            95
# Energy:          -5878.5048983 kJ/mol
# Relative energy: 1.7675563 kJ/mol
# Density:         1.016711922 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_95
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 9.890069476813707
_cell_length_b 4.306979506492365
_cell_length_c 19.842709878443014
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 61.958693509034326
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -1.113616351335299 0.534367007861250 0.136921700869401
C4_0 C -1.172277436688897 0.549415356651288 0.080197070490301
C6_0 C -1.268739208689492 0.442836356758409 0.197565246708695
H2_0 H -1.029305813541489 0.367927507035168 0.124539948247715
C5_0 C -1.338051611981604 0.554604440462962 0.146306538938743
H9_0 H -1.132891255958702 0.751398657882547 0.041899592273691
H10_0 H -1.147759074510124 0.338458736989970 0.044968732909492
H13_0 H -1.306351527905706 0.562099322506920 0.252459090326866
H14_0 H -1.281252909430445 0.190440482296899 0.208053847967038
H11_0 H -1.385702363985814 0.789620985033813 0.160705056784407
H12_0 H -1.421357827909059 0.402191358261510 0.141210755820038
H2_1 H -0.973986900593631 0.868930824951022 0.127954703192026
N2_1 N -0.887502286724421 1.031962772459158 0.113875268147681
C4_1 C -0.734651567896393 0.926072722035412 0.053701463717991
C6_1 C -0.826725874922899 1.055178691258041 0.169637900857665
C5_1 C -0.661621086936892 1.042218674810571 0.102977030195477
H9_1 H -0.727008802964766 0.671986154566016 0.045992496458215
H10_1 H -0.696100049358998 1.035809369112148 -0.002360456278338
H13_1 H -0.854884649643778 0.853320337830511 0.208090150440133
H14_1 H -0.861027721704863 1.266718672201367 0.204671169536717
H11_1 H -0.580907578295803 0.886536261704634 0.109377758826030
H12_1 H -0.609132008990163 1.272244876175354 0.085680669501546
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            96
# Energy:          -5878.4986620 kJ/mol
# Relative energy: 1.7737926 kJ/mol
# Density:         1.040420251 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_96
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.207673047073023
_cell_length_b 34.618340380483126
_cell_length_c 5.440252012390197
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 66.918489508892762
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.296902521625483 0.903989751449714 0.451477104402963
C4_0 C -0.043774419425726 0.920042586167826 0.194591575748859
C6_0 C -0.354915912289280 0.943405117475567 0.571321107871840
H2_0 H -0.186662523383110 0.884748691477100 0.541104928259622
C5_0 C -0.182119573468226 0.961112278962220 0.288968705081465
H9_0 H 0.226664872698128 0.916120793537889 0.170711638249933
H10_0 H -0.072488719852001 0.908985634905428 0.015203544484363
H13_0 H -0.207673565649103 0.949008287567472 0.696585206198342
H14_0 H -0.626972281258046 0.950693985223652 0.687366477801399
H11_0 H 0.008226606392047 0.984015884228942 0.261102921236894
H12_0 H -0.370059867410343 0.970865318036411 0.208671143395132
H2_1 H -0.687125034002887 0.867557548129883 0.540294583892158
N2_1 N -0.886640036451758 0.848149598326858 0.630799603017968
C4_1 C -0.825561943164257 0.809066327326436 0.505781326701313
C6_1 C -0.882034799798895 0.831463885342431 0.882445636584184
C5_1 C -0.919077756171420 0.790477306296433 0.783806551521261
H9_1 H -0.991257739439815 0.801968289814405 0.398442715350789
H10_1 H -0.554455334105427 0.803959480141887 0.370230300498867
H13_1 H -1.091697516411149 0.841657875462517 1.065569111668273
H14_1 H -0.634082569709106 0.835929540445697 0.902537042052020
H11_1 H -1.184456683645655 0.779465490512280 0.870685985038764
H12_1 H -0.744132574550903 0.768221596731290 0.800707384109204
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            97
# Energy:          -5878.4985239 kJ/mol
# Relative energy: 1.7739306 kJ/mol
# Density:         1.022059103 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_97
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P c'
_symmetry_Int_Tables_number 7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
_cell_length_a 4.286436003520183
_cell_length_b 17.415576753731671
_cell_length_c 5.521641495433711
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 115.817833159683488
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.813630383335805 0.193325572368356 0.875504928921301
C4_0 C 0.633495426290574 0.165391648334968 0.592822873441236
C6_0 C 0.955992385770698 0.115014974833105 0.967153011781799
H2_0 H 0.998295865951437 0.235404823476817 0.905867773714515
C5_0 C 0.688668437001865 0.081706190340008 0.696238258259700
H9_0 H 0.365085351281207 0.185572109975330 0.483239022974958
H10_0 H 0.773045047736979 0.178463847081439 0.470695279541622
H13_0 H 0.940038797241063 0.095500978107004 1.150855667498766
H14_0 H 1.225664440665108 0.108199302444866 0.995904949599273
H11_0 H 0.460148235209914 0.057371617882195 0.708479601084844
H12_0 H 0.783931643694458 0.040730101399580 0.593839480487426
H2_1 H 0.532543279249528 0.263540562557537 0.971751856283645
N2_1 N 0.384452411378823 0.307439426301575 0.995634007408624
C4_1 C 0.523880454813180 0.338771618716959 1.274448812911678
C6_1 C 0.440654892401740 0.383228570504234 0.895183186934197
C5_1 C 0.481855499311588 0.421168354422916 1.160567900047954
H9_1 H 0.796492601277341 0.323255744637631 1.400673527700871
H10_1 H 0.371693287954421 0.323526485012443 1.384026786535345
H13_1 H 0.680354485291088 0.385255280457945 0.867792542199679
H14_1 H 0.224191158304649 0.402871201877822 0.708324900904033
H11_1 H 0.699853053977592 0.460676764800030 1.258638534130665
H12_1 H 0.244294741060945 0.449219344297011 1.143480917237869
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            98
# Energy:          -5878.4960433 kJ/mol
# Relative energy: 1.7764113 kJ/mol
# Density:         1.003201825 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_98
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 9.729335635795618
_cell_length_b 4.324313852167707
_cell_length_c 20.130444248445617
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 63.212357844895628
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.849973304673966 0.268656457670800 0.610340636140862
C4_0 C -1.014754574938399 0.261173494085817 0.666649787281485
C6_0 C -0.895921454351890 0.357559483618704 0.551663231562114
H2_0 H -0.784065013735500 0.434179033956182 0.620329717030741
C5_0 C -1.062694343226935 0.254075323588517 0.603197877486867
H9_0 H -1.046861419144301 0.061664532438225 0.704458067754790
H10_0 H -1.052730123043561 0.473445567860072 0.700515555263543
H13_0 H -0.834490086762300 0.233698369224283 0.498660183709072
H14_0 H -0.886492785671462 0.608124320161662 0.540223111379289
H11_0 H -1.087024936075623 0.019657302902782 0.590667566210542
H12_0 H -1.156033260879466 0.408089791966912 0.608070117046841
H2_1 H -0.725091899553812 -0.063534054389649 0.617534582905006
N2_1 N -0.662486065806211 -0.229709587269585 0.629616191438765
C4_1 C -0.493328773446575 -0.222304193942724 0.580654910916438
C6_1 C -0.636203730627922 -0.156460815982046 0.695271935587448
C5_1 C -0.465818769926449 -0.253128862315090 0.650256594806586
H9_1 H -0.449853209919321 -0.408030631871882 0.539006647635188
H10_1 H -0.452087722602363 0.000682809633184 0.551873545493633
H13_1 H -0.707301229501925 -0.289716675277644 0.745708923124572
H14_1 H -0.649081734993388 0.091688107519016 0.709605233083507
H11_1 H -0.445315203474090 -0.492751121060564 0.661178172577374
H12_1 H -0.378464308697402 -0.103581682926954 0.653658060332246
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            99
# Energy:          -5878.4892271 kJ/mol
# Relative energy: 1.7832275 kJ/mol
# Density:         1.010036819 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_99
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 17.442187632488903
_cell_length_b 4.326668702496898
_cell_length_c 19.916215815099786
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.769142010184012
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.443096737552987 1.467445404853804 -0.858686382568082
C4_0 C 0.413121470010409 1.445588415502245 -0.787747658857909
C6_0 C 0.366210740782081 1.570150949048358 -0.880094801755560
H2_0 H 0.486122742512639 1.630818744041303 -0.866677375324303
C5_0 C 0.330246057019642 1.454943283676901 -0.812436203995513
H9_0 H 0.430867112991198 1.236520762072198 -0.761180272323137
H10_0 H 0.427045307085818 1.648128045385743 -0.756898533125251
H13_0 H 0.346826644451702 1.459282513112776 -0.926082192727680
H14_0 H 0.361882343451283 1.822891111741950 -0.886055252679296
H11_0 H 0.304513463214502 1.224765163517187 -0.816200674529662
H12_0 H 0.289574338104638 1.608935930132683 -0.785843800179328
H2_1 H 0.513660775265131 1.131461615006500 -0.883523373009020
N2_1 N 0.555663340897929 0.964665797541534 -0.892166385073036
C4_1 C 0.633182773909755 1.051984118704149 -0.869563120431279
C6_1 C 0.586076983965207 0.950957418963520 -0.963086235622893
C5_1 C 0.668633644077898 0.940904272680922 -0.937728601256653
H9_1 H 0.639973527263580 1.302827564872337 -0.861931554742979
H10_1 H 0.651010919298567 0.931591543600964 -0.824153112059121
H13_1 H 0.574847452367954 1.162654497813227 -0.991837831538231
H14_1 H 0.566257405054099 0.751910245022054 -0.991971269764786
H11_1 H 0.711213167449541 1.091264613618640 -0.962965490410528
H12_1 H 0.691874685076070 0.705961307439304 -0.935437381052252
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            100
# Energy:          -5878.4857247 kJ/mol
# Relative energy: 1.7867299 kJ/mol
# Density:         1.011625356 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_100
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 9.952211981370436
_cell_length_b 4.321915543165765
_cell_length_c 9.860122517829135
_cell_angle_alpha 90.000000000000014
_cell_angle_beta 62.118529797224340
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.773440776784807 1.303891980753257 -0.612813889505405
C4_0 C 0.894432355898842 1.397531800617745 -0.767418363167224
C6_0 C 0.661855376783393 1.280567545940475 -0.673401525266631
H2_0 H 0.746964648270761 1.470613321499036 -0.528267250678883
C5_0 C 0.794321334190748 1.282713160471403 -0.838884375247006
H9_0 H 0.913992690012701 1.649480691537260 -0.779300812310638
H10_0 H 1.004273621163107 1.281368498266378 -0.804128274127395
H13_0 H 0.587355917048362 1.484564131128523 -0.647826903048489
H14_0 H 0.589942413064299 1.072924984527805 -0.636229738661401
H11_0 H 0.783229738312532 1.435401360437063 -0.921668170989931
H12_0 H 0.825648465865287 1.050453216421056 -0.888499179925952
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            101
# Energy:          -5878.4797323 kJ/mol
# Relative energy: 1.7927222 kJ/mol
# Density:         1.039900884 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_101
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a 18.839159462521778
_cell_length_b 5.337100796912694
_cell_length_c 8.004083761524388
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 115.001940481627130
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.415729342036886 1.342890305505627 0.207827246131178
C4_0 C 0.336502647531458 1.459781822408132 0.130271056193633
C6_0 C 0.382446372787597 1.111377610116569 0.250703603494046
H2_0 H 0.457253962924769 1.434512590420615 0.321293448855191
C5_0 C 0.299839558066532 1.196958412445736 0.114206463187580
H9_0 H 0.326067293387848 1.579578260678792 0.229852466568958
H10_0 H 0.321630694642967 1.567262289998645 0.002643355993100
H13_0 H 0.388919152644915 1.103437783482872 0.394154981982694
H14_0 H 0.404944765840326 0.935875983381984 0.220322623285035
H11_0 H 0.251980327677984 1.176766607717453 0.156577831151212
H12_0 H 0.282063078141074 1.114834114244940 -0.023110999521543
H2_1 H 0.484163174290941 1.331377798816877 0.077742113033423
N2_1 N 0.528594457846727 1.354457039260549 0.034861946394807
C4_1 C 0.560509286287257 1.114592298103624 -0.001228780751313
C6_1 C 0.605486702524684 1.410187346889065 0.192053720576923
C5_1 C 0.644412098108238 1.198131545220040 0.128584665126587
H9_1 H 0.541062222135525 0.947011387942727 0.048112071573874
H10_1 H 0.548387915677257 1.084634116178488 -0.146655361480260
H13_1 H 0.605475237671138 1.375596953742547 0.327632368092079
H14_1 H 0.627076400490332 1.601721257168207 0.191651343730270
H11_1 H 0.679999697552901 1.063762733624890 0.234148085860429
H12_1 H 0.678340723732645 1.265562682365179 0.055283302322098
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            102
# Energy:          -5878.4775922 kJ/mol
# Relative energy: 1.7948624 kJ/mol
# Density:         1.000145212 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_102
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.304780499693141
_cell_length_b 8.599295828548911
_cell_length_c 20.556072841087204
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.723900765130651
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -1.004260483858554 0.637136795592711 -0.625370768313638
C4_0 C -1.033386064240252 0.678916650511592 -0.695965711129643
C6_0 C -1.119560633258169 0.794550802946464 -0.608713638561418
H2_0 H -1.154518587014681 0.548239232545565 -0.614013793947979
C5_0 C -1.056832671918049 0.852561715915495 -0.677596512927448
H9_0 H -0.834378529207684 0.643612631967319 -0.722878315032179
H10_0 H -1.248520008259848 0.634279327034950 -0.722352961406577
H13_0 H -0.988928848343770 0.850281350641981 -0.566745554597049
H14_0 H -1.369211706424804 0.795326846443166 -0.600417683641801
H11_0 H -0.834465870995195 0.914204736714049 -0.678507415346660
H12_0 H -1.240078702484571 0.921183243193973 -0.704194050204871
H2_1 H -0.652088647032228 0.497648262386679 -0.605702003390357
N2_1 N -0.488662148192353 0.409406452127062 -0.598719400377289
C4_1 C -0.566004837222395 0.265695570519503 -0.637167113036007
C6_1 C -0.511920013767002 0.320610489157142 -0.536995762831220
C5_1 C -0.478906426033021 0.167674906113098 -0.575290877029246
H9_1 H -0.428582552844015 0.248414744049924 -0.679402083063080
H10_1 H -0.815684229258284 0.256463618426118 -0.653778720808658
H13_1 H -0.332383582130291 0.347901765009679 -0.497576501368950
H14_1 H -0.742695346224949 0.331572461152170 -0.517842273970191
H11_1 H -0.237432338884529 0.126368889239967 -0.572877515575995
H12_1 H -0.631970822676651 0.070743947737015 -0.564857003106171
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            103
# Energy:          -5878.4688845 kJ/mol
# Relative energy: 1.8035701 kJ/mol
# Density:         1.008354688 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_103
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.275397819995722
_cell_length_b 10.055650147364434
_cell_length_c 17.500106227632468
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.762281241609372
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.751114640349159 0.269869650312339 -0.571558751287688
C4_0 C -0.690878452724544 0.136933838592119 -0.537382816859293
C6_0 C -0.700880556966061 0.333095316293135 -0.495812150142976
H2_0 H -0.588108081268254 0.297969741884329 -0.613394546623261
C5_0 C -0.751259361992381 0.196562120844238 -0.457016136307474
H9_0 H -0.847205810207084 0.057226410525446 -0.556173815764818
H10_0 H -0.446671302283628 0.103810347972140 -0.545921526475877
H13_0 H -0.865607457356780 0.413290008224684 -0.480776234987661
H14_0 H -0.460481391071099 0.370511719710763 -0.489157363783950
H11_0 H -0.993311443981363 0.182281534201536 -0.436786554713303
H12_0 H -0.592291681471278 0.168348479442978 -0.411574379767782
H2_1 H -1.086797338315340 0.323744705812260 -0.637316521505282
N2_1 N -1.244035583357516 0.362375401434353 -0.675910045804844
C4_1 C -1.148146870495572 0.343003717767444 -0.757534602272252
C6_1 C -1.219456974871380 0.509233964562875 -0.685655820603112
C5_1 C -1.220982044322308 0.491071241931189 -0.773312531846113
H9_1 H -0.897580105748961 0.319387191766564 -0.765188749878205
H10_1 H -1.284870705283295 0.267906177742669 -0.788036203999156
H13_1 H -0.996835896652252 0.550499978380930 -0.665543452381050
H14_1 H -1.412857886088460 0.566254847178127 -0.659242901619642
H11_1 H -1.049101889717909 0.547866410868567 -0.807108666465832
H12_1 H -1.453123114682515 0.506336065787687 -0.797170130019043
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            104
# Energy:          -5878.4646917 kJ/mol
# Relative energy: 1.8077629 kJ/mol
# Density:         1.012252889 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_104
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.919625805164154
_cell_length_b 4.295085780262383
_cell_length_c 9.973882402626497
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 118.159741295715705
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.386922941102884 0.526643899010503 0.772228205690806
C4_0 C -0.233859009838162 0.425043573302189 0.893244118670742
C6_0 C -0.327304306969704 0.534836343451126 0.660239757317883
H2_0 H -0.473168412982395 0.364441439053586 0.746977942843199
C5_0 C -0.162228172271442 0.532392149079879 0.792865013049870
H9_0 H -0.195009315309828 0.541649372174221 1.003431362075065
H10_0 H -0.225666763945994 0.171144385989113 0.911895028757631
H13_0 H -0.363537837171759 0.737826772837293 0.584156487393077
H14_0 H -0.354137591090150 0.322965655620455 0.589973313990447
H11_0 H -0.112125600187714 0.765849143351720 0.822795617183802
H12_0 H -0.080422995678785 0.375348178466716 0.783023847328779
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            105
# Energy:          -5878.4643097 kJ/mol
# Relative energy: 1.8081449 kJ/mol
# Density:         1.021838155 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_105
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 8.176574519849273
_cell_length_b 5.457592933332753
_cell_length_c 16.756105418178059
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 96.934248480546358
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.875417582167559 0.240869744432474 0.586039249643433
C4_0 C -0.806104251519313 0.493970997221727 0.590184649069064
C6_0 C -0.796251115600506 0.192346152383642 0.669412270256809
H2_0 H -0.831912379360297 0.132885930387629 0.542303866000346
C5_0 C -0.773504744867493 0.471059995205896 0.682683998475080
H9_0 H -0.691071986677394 0.509468728772243 0.562269875118081
H10_0 H -0.891103768803151 0.637204266333472 0.564786001386318
H13_0 H -0.678018995459044 0.094345649534154 0.671547517946497
H14_0 H -0.874496364227999 0.094766298742338 0.707889142173439
H11_0 H -0.654126929276688 0.534220540279245 0.712011323958047
H12_0 H -0.871795417906103 0.552702503384293 0.712974522404383
H2_1 H -1.110110255553623 0.130386499926516 0.567181912163999
N2_1 N -1.215019630025133 0.022218008637249 0.559921966309014
C4_1 C -1.209935613311582 -0.183517687478161 0.618735093413601
C6_1 C -1.361588341337144 0.126347032181426 0.592763448744433
C5_1 C -1.388819161741909 -0.123242442213020 0.632769961914943
H9_1 H -1.121904586382276 -0.152928273076527 0.673075251669693
H10_1 H -1.185112811344689 -0.364689315724149 0.594224876491931
H13_1 H -1.330650570346544 0.273058690588532 0.637300705656499
H14_1 H -1.459654543401127 0.192430384280112 0.547218996125805
H11_1 H -1.416297267136388 -0.120698071032092 0.695075935304247
H12_1 H -1.480037261297676 -0.237101923258808 0.596651094621110
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            106
# Energy:          -5878.4633938 kJ/mol
# Relative energy: 1.8090608 kJ/mol
# Density:         1.000304364 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_106
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 7.919662290291466
_cell_length_b 11.403603412423990
_cell_length_c 16.791458326249494
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.742532518013316 0.848262345774228 0.587466140260635
C4_0 C 0.814123824995844 0.860180004592663 0.668913111008129
C6_0 C 0.698173183791145 0.975146382335011 0.587760050668008
H2_0 H 0.824182509882790 0.822367845324328 0.542492903930270
C5_0 C 0.711185478805013 0.974350433386420 0.679605189494417
H9_0 H 0.787676097583623 0.786391136755025 0.709072262203740
H10_0 H 0.951243257590534 0.877119217070421 0.669378832442560
H13_0 H 0.575287534035797 0.996275719335138 0.560892148061367
H14_0 H 0.795141422285969 1.031496179629398 0.560280599594622
H11_0 H 0.588889869094299 0.958764227129981 0.708288567511026
H12_0 H 0.773572038784747 1.048824344101601 0.708232470913928
H2_1 H 0.532321212579432 0.761832249423334 0.571322019824959
N2_1 N 0.413891744735237 0.724203827270553 0.563888261105503
C4_1 C 0.371449407197611 0.631965793400069 0.623496678192869
C6_1 C 0.271530887244258 0.797282088680351 0.594310235320138
C5_1 C 0.193882572762949 0.686448739769732 0.632454606909172
H9_1 H 0.445849884226281 0.639214584104500 0.678888596994410
H10_1 H 0.380298888280479 0.541437188801782 0.601581590694830
H13_1 H 0.311402436972805 0.862372962410934 0.639208698618109
H14_1 H 0.197227280032083 0.841674215919711 0.548009784204578
H11_1 H 0.140964846303760 0.693958557329902 0.692478912010892
H12_1 H 0.100500754379210 0.645216068956817 0.593323635923950
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            107
# Energy:          -5878.4532271 kJ/mol
# Relative energy: 1.8192275 kJ/mol
# Density:         0.9924872104 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_107
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.347679236821263
_cell_length_b 20.365429315580439
_cell_length_c 8.631264686290830
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.590966304644795
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.535592105892316 0.375431106482392 0.137495796517746
C4_0 C -0.433286871270179 0.392461009978739 0.296925969730847
C6_0 C -0.546461157281244 0.304693076428473 0.180904610728425
H2_0 H -0.373599849833151 0.385806510262114 0.051624834217226
C5_0 C -0.539458641260842 0.324088716545545 0.353949608867300
H9_0 H -0.182372483935338 0.399191684823424 0.305137934503030
H10_0 H -0.546883697794550 0.435755851952817 0.347730785613187
H13_0 H -0.339003405220501 0.277299692980263 0.144645367134925
H14_0 H -0.749715198399214 0.278071439286816 0.139185152612760
H11_0 H -0.382879490770864 0.296845198453915 0.429016692978433
H12_0 H -0.768754582957375 0.324890433853994 0.407465216664601
H2_1 H -0.873819353979899 0.394613223141429 -0.000003066650559
N2_1 N -1.034669974269920 0.399827199543888 -0.087377340023054
C4_1 C -0.962989072276376 0.361569392698350 -0.230302209463097
C6_1 C -1.002653710792808 0.462138854961265 -0.176753291022009
C5_1 C -1.039820680394521 0.422819761164616 -0.328586954230950
H9_1 H -0.718350875683262 0.347582446211464 -0.239753363877393
H10_1 H -1.104604523328683 0.317383714107277 -0.246626954883180
H13_1 H -0.771932212974775 0.484116036604715 -0.166729698505077
H14_1 H -1.174807652363926 0.499963915613821 -0.149590397031897
H11_1 H -0.886219295427157 0.434890139354697 -0.425515371683428
H12_1 H -1.277975795063495 0.422487163526081 -0.369333972350942
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            108
# Energy:          -5878.4522284 kJ/mol
# Relative energy: 1.8202262 kJ/mol
# Density:         0.9776856801 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_108
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4_2/n'
_symmetry_Int_Tables_number 86
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y+1/2,x+1/2,z+1/2
4 y+1/2,-x+1/2,z+1/2
5 -x+1/2,-y+1/2,-z+1/2
6 x+1/2,y+1/2,-z+1/2
7 y,-x,-z
8 -y,x,-z
_cell_length_a 18.739486269917862
_cell_length_b 18.739486269917862
_cell_length_c 4.418295225020785
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.893406040197571 -0.320619936716140 0.249810042864343
C4_0 C -0.916828635339837 -0.395637698158139 0.301568291169950
C6_0 C -0.817434374794601 -0.343199122038328 0.278318104199345
H2_0 H -0.908811175377731 -0.284581761251989 0.416519865701925
C5_0 C -0.840457626286665 -0.421539544706192 0.228154607367287
H9_0 H -0.931922900898649 -0.406250108759707 0.538752500096820
H10_0 H -0.960343873761440 -0.413941934904509 0.153764394197568
H13_0 H -0.795310881178022 -0.334027745018670 0.506489667441126
H14_0 H -0.781083507756532 -0.319176912679471 0.111349564030801
H11_0 H -0.817414668641049 -0.462263093945042 0.376045891534250
H12_0 H -0.834492191925789 -0.438488653244711 -0.007845455091552
H2_1 H -0.913302518673758 -0.259308926213923 -0.083725385808056
N2_1 N -0.920932576917381 -0.220779797771613 -0.250400664381605
C4_1 C -0.874600921823543 -0.156708466902304 -0.217215493789248
C6_1 C -0.985381345850506 -0.175496149138164 -0.207400724255215
C5_1 C -0.940041268741329 -0.108818772943777 -0.280888470668646
H9_1 H -0.853744713455942 -0.149725989633359 0.014464734883527
H10_1 H -0.829604927156504 -0.153955470390806 -0.376733989435399
H13_1 H -1.005088732779444 -0.175463255621702 0.028010203154827
H14_1 H -1.030227739516730 -0.187909095036034 -0.358831488651868
H11_1 H -0.947271170205759 -0.061460811976131 -0.139084452140686
H12_1 H -0.943913045566191 -0.093290630656362 -0.519344425509383
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            109
# Energy:          -5878.4464248 kJ/mol
# Relative energy: 1.8260298 kJ/mol
# Density:         1.000966328 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_109
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b a 2'
_symmetry_Int_Tables_number 32
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
_cell_length_a 16.752907635799495
_cell_length_b 10.419764625241621
_cell_length_c 4.340820031203182
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.321018409107150 0.089300666776181 0.928809012898189
C4_0 C -0.232235728697188 0.082575311324799 0.936474070103784
C6_0 C -0.325605364624513 -0.049773373954380 1.007744142311054
H2_0 H -0.346017628784328 0.149495507655012 1.092622342155642
C5_0 C -0.237252005282773 -0.065241098368202 0.912438580837214
H9_0 H -0.202349576855323 0.134534150729907 0.748437313359236
H10_0 H -0.206502736068414 0.114905936872311 1.157239312798504
H13_0 H -0.370454523342962 -0.104280878336587 0.876996091725911
H14_0 H -0.335164748601099 -0.067322090657117 1.255634152769293
H11_0 H -0.230809557216134 -0.099469792171880 0.675093794214052
H12_0 H -0.198535557456386 -0.122128606288516 1.062790131410059
H2_1 H -0.374462436486610 0.179404950618569 0.594805930809067
N2_1 N -0.407553583863808 0.225722968579447 0.425750684031513
C4_1 C -0.442089920807177 0.351576424792552 0.520238724662334
C6_1 C -0.489301304141364 0.171709025209406 0.388313419562402
C5_1 C -0.524331311652886 0.308804400158733 0.394818240604450
H9_1 H -0.414098640678143 0.435387976766088 0.411037556940356
H10_1 H -0.442050523822838 0.366360904294888 0.771648202492092
H13_1 H -0.498015166943656 0.115355521164897 0.176865318225883
H14_1 H -0.508785079541278 0.112935484686656 0.585730487291591
H11_1 H -0.537291473799517 0.346720765965669 0.164732905223622
H12_1 H -0.576224538517078 0.324781940113418 0.543233882773753
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            110
# Energy:          -5878.4444227 kJ/mol
# Relative energy: 1.8280319 kJ/mol
# Density:         1.018611661 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_110
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 36.027184628118562
_cell_length_b 4.291280173291445
_cell_length_c 9.938603310261929
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 75.745271637324450
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.403379008301900 -0.219594265947269 -0.379616270517884
C4_0 C -0.441935222520148 -0.316705316693964 -0.296328125541783
C6_0 C -0.418147368836110 -0.208995190529941 -0.507055073910647
H2_0 H -0.381987136001540 -0.383680385092274 -0.383228382325683
C5_0 C -0.459542127741504 -0.207075576443798 -0.415287022904316
H9_0 H -0.444486358564280 -0.570550764400652 -0.279195845087916
H10_0 H -0.451546288916384 -0.198688843388052 -0.195639963659696
H13_0 H -0.411728185263566 -0.421375562315994 -0.570868399040270
H14_0 H -0.408679812039480 -0.006461839163545 -0.574424816367383
H11_0 H -0.480212078550012 -0.362236979131780 -0.445512520581075
H12_0 H -0.471809923703671 0.027577987132571 -0.398259306649430
H2_1 H -0.368310695702277 0.116768188683968 -0.364020343650381
N2_1 N -0.346769219994586 0.279749816664801 -0.368074271907204
C4_1 C -0.308370093823832 0.178618013726279 -0.451276566659261
C6_1 C -0.331907055275507 0.289806565381618 -0.240815183349507
C5_1 C -0.290536726304181 0.287800352862150 -0.332809145105089
H9_1 H -0.306209688163442 -0.075581715144941 -0.467608191588210
H10_1 H -0.298639057246950 0.294658164442383 -0.552388881040503
H13_1 H -0.338558232537848 0.078206641090196 -0.176597346164937
H14_1 H -0.341088946055259 0.493355604826057 -0.173788116351363
H11_1 H -0.270025977466461 0.131541159601960 -0.302274641238143
H12_1 H -0.278060614961301 0.521666965133563 -0.350725351494754
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            111
# Energy:          -5878.4369945 kJ/mol
# Relative energy: 1.8354601 kJ/mol
# Density:         0.9975977071 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_111
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 20.161785890930126
_cell_length_b 4.346558623510484
_cell_length_c 19.354284003832934
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 116.295051684724129
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.362812197919028 0.006405620690935 -0.926451434551081
C4_0 C -0.417489037790577 -0.021741436828928 -1.008937337526525
C6_0 C -0.301469422623162 -0.051486915065375 -0.947886290378947
H2_0 H -0.368554957589949 -0.160299115136724 -0.890926015341817
C5_0 C -0.354369189510323 0.027131726432204 -1.032486501065714
H9_0 H -0.442218311622249 -0.253163303289475 -1.024121219633473
H10_0 H -0.462379349231432 0.148645598964272 -1.028641311749604
H13_0 H -0.283457054783357 -0.294041647040562 -0.940519295157837
H14_0 H -0.252570047160146 0.095492851390470 -0.918381444750005
H11_0 H -0.353106291214228 -0.121639536776100 -1.077516036661748
H12_0 H -0.349576375385544 0.267540570947735 -1.046716366439053
H2_1 H -0.372403194179704 0.338331924709516 -0.865504644060997
N2_1 N -0.380273779591352 0.507407999244046 -0.831859325049968
C4_1 C -0.446007075789354 0.462163794813104 -0.817019971662683
C6_1 C -0.330893715525042 0.484044922880058 -0.747709655992865
C5_1 C -0.398188865845867 0.547754595509449 -0.731610662177619
H9_1 H -0.465193204717816 0.221149880003366 -0.824079265693449
H10_1 H -0.493534596150523 0.610586509338662 -0.850946388364358
H13_1 H -0.308081831439593 0.251083362314288 -0.729365448934754
H14_1 H -0.284965384293391 0.649513950272165 -0.725524911864343
H11_1 H -0.404274579078698 0.407037727135841 -0.687882222919915
H12_1 H -0.403199595767386 0.791166896313202 -0.719923206838515
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            112
# Energy:          -5878.4279692 kJ/mol
# Relative energy: 1.8444854 kJ/mol
# Density:         1.037192344 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_112
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.314450282000482
_cell_length_b 16.633104772101223
_cell_length_c 8.297918432466126
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 85.533768894305695
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.765405868730592 0.917152095084472 0.894275961816712
C4_0 C -1.001309951682393 0.910609889732727 0.808874122106613
C6_0 C -0.678185471810680 0.838241109534086 0.825277116370046
H2_0 H -0.653441555417575 0.965507256793869 0.855063091754744
C5_0 C -0.950478243339754 0.819805403045191 0.783461021859550
H9_0 H -1.173992656079693 0.928737792258045 0.880670537927838
H10_0 H -0.991495659458250 0.944119652172542 0.693779821027329
H13_0 H -0.594572588218589 0.798021963499665 0.911571867460833
H14_0 H -0.545258225610913 0.843797152289341 0.717219697619332
H11_0 H -1.053896229256280 0.782737927642033 0.875459274232636
H12_0 H -0.975355303875369 0.794624745131350 0.663855978843275
H2_1 H -0.638844343321451 0.925442427936827 1.118265307572239
N2_1 N -0.517254419342107 0.932650937493919 1.208571980210223
C4_1 C -0.615832694740356 0.908965070058066 1.374398831015923
C6_1 C -0.314172453395421 0.871000562904346 1.212845949051859
C5_1 C -0.357495243691614 0.870120788466530 1.399146624568339
H9_1 H -0.678518749422784 0.959063568069970 1.453963581463491
H10_1 H -0.768167918797609 0.863821673608842 1.376029569347120
H13_1 H -0.128427216462411 0.889620972139192 1.157978140722364
H14_1 H -0.364633649072997 0.812828226778062 1.160016643440033
H11_1 H -0.230404040688558 0.911203365251046 1.456676237620780
H12_1 H -0.357273947544803 0.811793204218629 1.460113237125770
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            113
# Energy:          -5878.4254102 kJ/mol
# Relative energy: 1.8470444 kJ/mol
# Density:         1.000774583 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_113
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 17.650932586069086
_cell_length_b 9.911957208588520
_cell_length_c 4.331875936519415
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.174460776915249 0.638074961649051 0.377163624504320
C4_0 C -0.254793205826127 0.656440949336948 0.279229307840113
C6_0 C -0.185277407230915 0.488982262320638 0.383170008866743
H2_0 H -0.135148802988262 0.669337518375242 0.213333347559848
C5_0 C -0.272041738703741 0.509256770290293 0.375544074678100
H9_0 H -0.285194230555489 0.737176477153914 0.401760947185648
H10_0 H -0.260910047452853 0.673223828339991 0.028830839079835
H13_0 H -0.161250074337632 0.438395187813958 0.586750916655826
H14_0 H -0.163659898828525 0.438035981486483 0.174541505203485
H11_0 H -0.298012180537565 0.501580174865968 0.604691353813156
H12_0 H -0.304189263214736 0.446853550558019 0.213512141140488
H2_1 H -0.111585223206707 0.700751548199212 0.712695284959915
N2_1 N -0.070325871339122 0.720495305397902 0.877649144395450
C4_1 C 0.005897962767937 0.665229694001697 0.802335649377106
C6_1 C -0.038904950916236 0.859751829427666 0.870900148970287
C5_1 C 0.041794066622136 0.800587361101190 0.902369333580074
H9_1 H 0.013723913669840 0.645444887321476 0.553633994774594
H10_1 H 0.021741833401119 0.574192848390323 0.931319627762754
H13_1 H -0.047525042200758 0.911261400364184 0.647916887601702
H14_1 H -0.059336415575127 0.926146648932465 1.056127102074432
H11_1 H 0.086351923917106 0.842811184944108 0.755448682667879
H12_1 H 0.061611594945938 0.799031055158634 1.142100936308247
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            114
# Energy:          -5878.4245312 kJ/mol
# Relative energy: 1.8479234 kJ/mol
# Density:         1.009068742 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_114
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 17.442055995134744
_cell_length_b 4.317939653638041
_cell_length_c 9.986134185670657
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.955695289121593
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.193743260597186 1.219654856503701 -0.283853723130062
C4_0 C 0.163720523894665 1.210902539207458 -0.425329233151595
C6_0 C 0.116443389976749 1.312138769850306 -0.238714241912022
H2_0 H 0.236263090464326 1.384144858910751 -0.265666415229121
C5_0 C 0.081003886786224 1.203792397051946 -0.374818059227622
H9_0 H 0.175758453654966 1.423955571236152 -0.481627621724165
H10_0 H 0.183072703298270 1.011892515125620 -0.483875249019477
H13_0 H 0.110727437375545 1.564016705550048 -0.223539396923543
H14_0 H 0.097802012775959 1.192782137012921 -0.148266466216609
H11_0 H 0.038901292727433 1.356567024486024 -0.424780590992920
H12_0 H 0.057242147928281 0.969146442944140 -0.370644335638347
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            115
# Energy:          -5878.4178807 kJ/mol
# Relative energy: 1.8545739 kJ/mol
# Density:         1.003959405 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_115
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.329612969905180
_cell_length_b 9.820968632808139
_cell_length_c 17.782272330244545
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.356611117773738
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.718865473119333 0.868191626369841 -0.670077521370262
C4_0 C -0.826913377783299 0.837226005937338 -0.748877615175057
C6_0 C -0.712464497158610 1.016166641954038 -0.688273431434659
H2_0 H -0.876884193127672 0.843085466442895 -0.629871104148155
C5_0 C -0.726548695657787 0.981381323287232 -0.773074485173286
H9_0 H -0.711410665451146 0.749982182936054 -0.774365010341502
H10_0 H -1.079025584030975 0.821890486783626 -0.754998118764005
H13_0 H -0.506685547543844 1.070443787134548 -0.665648697406807
H14_0 H -0.919497367089693 1.071376849433268 -0.670961442319970
H11_0 H -0.498642745343014 0.982813565434273 -0.797721871993222
H12_0 H -0.888695553171566 1.039717289367484 -0.809206571555475
H2_1 H -0.373040671623908 0.809061842342696 -0.606786703667471
N2_1 N -0.202732276116873 0.791049248258610 -0.565076992673083
C4_1 C -0.283694227162327 0.840111371231091 -0.489077306686703
C6_1 C -0.189626109109786 0.648544225468886 -0.536642488027637
C5_1 C -0.171096360802633 0.703144409983273 -0.454994170997242
H9_1 H -0.162610559497066 0.932964631683974 -0.470085698327774
H10_1 H -0.534090434370907 0.855685742468597 -0.483795432876988
H13_1 H 0.007505832184757 0.588948399747800 -0.555576325246485
H14_1 H -0.403266821570778 0.590194610750192 -0.549361984956767
H11_1 H 0.066553828118818 0.708038509142393 -0.431440041883452
H12_1 H -0.317612204243163 0.654166321112360 -0.414149855132665
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            116
# Energy:          -5878.4094491 kJ/mol
# Relative energy: 1.8630055 kJ/mol
# Density:         1.039291741 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_116
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 4.283763856493936
_cell_length_b 9.854836872121709
_cell_length_c 34.574579688742595
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.029051053850676 0.218592582548067 0.528946770094054
C4_0 C -0.073898814871108 0.267877309097827 0.567698865036641
C6_0 C 0.023376769158580 0.076226089458285 0.543571939064336
H2_0 H -0.130492209639093 0.236805642794991 0.506978065634092
C5_0 C 0.023518320802196 0.130372820004748 0.585473991935889
H9_0 H 0.047085102385415 0.359337753722606 0.578063676582067
H10_0 H -0.327780324891277 0.285214341672419 0.569370467816165
H13_0 H 0.221383063715376 0.013129678188282 0.534395538854684
H14_0 H -0.194274088437608 0.022221656442939 0.536410599902931
H11_0 H 0.257699445927653 0.133096875718045 0.598199975042281
H12_0 H -0.137357109847641 0.083043783216478 0.606021887562875
H11_1 H 0.255836354340054 0.327856628853408 0.650959549895745
C5_1 C 0.490410576506991 0.327394101886542 0.663603232239139
C4_1 C 0.579012551314018 0.188136770905981 0.680996960475104
C6_1 C 0.494276061452355 0.380008327863320 0.705664005499782
H12_1 H 0.653898502204375 0.373434907790690 0.643134583109561
N2_1 N 0.475837191604525 0.236939028446382 0.719773111401206
H9_1 H 0.454026300159690 0.098312154824517 0.670214973280222
H10_1 H 0.832127942483277 0.168557899939021 0.679533585396301
H13_1 H 0.302373190241008 0.446285846425722 0.715012621127795
H14_1 H 0.716750657692576 0.429780387247569 0.713026714369546
H2_1 H 0.631545685939002 0.217090906714561 0.741937415762995
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            117
# Energy:          -5878.4020761 kJ/mol
# Relative energy: 1.8703785 kJ/mol
# Density:         1.012112629 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_117
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.263442486922556
_cell_length_b 10.085701383978725
_cell_length_c 17.481151806368135
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 85.524881685508660
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.723644648456389 0.240731992870574 -0.924070053001694
C4_0 C -0.703881683222953 0.173046263453175 -1.000146175084552
C6_0 C -0.851119446306411 0.362014348559341 -0.959464556257123
H2_0 H -0.886143088574921 0.197553257450310 -0.884217575777932
C5_0 C -0.743836078253954 0.308030721248532 -1.040030394229237
H9_0 H -0.483104453687086 0.119034094516477 -1.014369384155441
H10_0 H -0.901742085093604 0.104814727665525 -1.007273053537442
H13_0 H -0.744804021864369 0.455331884889414 -0.942020891428820
H14_0 H -1.108954837072021 0.370040152686504 -0.949572278508782
H11_0 H -0.519909927308620 0.350352846337202 -1.063417872411692
H12_0 H -0.913024419839909 0.313122654486642 -1.083946510704183
H2_1 H -0.399288458542680 0.183947977940475 -0.857241506759979
N2_1 N -0.250754594265051 0.134033244363221 -0.822914024099037
C4_1 C -0.319208996558668 -0.010313787282204 -0.814319185027231
C6_1 C -0.326567601835907 0.152957523866963 -0.739009799679252
C5_1 C -0.288669507184060 0.002004529958478 -0.727085305047425
H9_1 H -0.151956465106406 -0.075635512389793 -0.847175140989994
H10_1 H -0.559711251407896 -0.036912361824116 -0.827822975548635
H13_1 H -0.165816417227886 0.219669422061741 -0.711216098388046
H14_1 H -0.569996048255978 0.186785273802173 -0.724668077647111
H11_1 H -0.053382167798404 -0.024776593178541 -0.711122345563373
H12_1 H -0.464157685422105 -0.048651809291125 -0.688487381747203
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            118
# Energy:          -5878.3953197 kJ/mol
# Relative energy: 1.8771349 kJ/mol
# Density:         1.007691975 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_118
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 20.702845827049543
_cell_length_b 4.296454795902817
_cell_length_c 19.707175791834800
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 59.178757308643384
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.373416062422983 0.461735697927529 -0.692516115996561
C4_0 C 0.418356352959053 0.564413211513985 -0.656807942613633
C6_0 C 0.303871436551217 0.462072098024946 -0.612876670256055
H2_0 H 0.372906731396935 0.622762314845863 -0.731559328867095
C5_0 C 0.352858048510913 0.467327403178998 -0.574464514163787
H9_0 H 0.472282636794561 0.443105399151328 -0.679419135697974
H10_0 H 0.428830850989609 0.817347935799308 -0.661980278548261
H13_0 H 0.266910992320725 0.259921674949214 -0.600620689277961
H14_0 H 0.270027307274028 0.675633254517872 -0.600561349623546
H11_0 H 0.360804931922059 0.235453853666567 -0.556751595348160
H12_0 H 0.336494645788618 0.629612761702166 -0.525435463356730
H2_1 H 0.385780068585618 0.122940272076607 -0.763989043836188
N2_1 N 0.382940426979004 -0.038573127927382 -0.801564586820169
C4_1 C 0.331676794900095 0.053548414115733 -0.830345707513772
C6_1 C 0.447934113483015 -0.033715550980257 -0.884175892758866
C5_1 C 0.392539878033853 -0.045050720850745 -0.914781080363204
H9_1 H 0.277719055961995 -0.070547659241411 -0.802403858111764
H10_1 H 0.320445801499018 0.306003626759013 -0.825780834498353
H13_1 H 0.487294444852977 -0.229189928827278 -0.899589380417105
H14_1 H 0.480256774148359 0.185415975777399 -0.899930317659858
H11_1 H 0.384021227848951 -0.281712407993782 -0.929434621204740
H12_1 H 0.403378312793025 0.111281134720995 -0.963347674919930
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            119
# Energy:          -5878.3943118 kJ/mol
# Relative energy: 1.8781428 kJ/mol
# Density:         1.028859594 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_119
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.358473217748891
_cell_length_b 7.676523006989525
_cell_length_c 11.926986045637035
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 105.570948574451137
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.940551517653161 0.636437693216592 0.843996513641767
C4_0 C -0.952176019857601 0.704555813780900 0.958880540267958
C6_0 C -0.818550870147600 0.776366268051168 0.839223088933741
H2_0 H -0.890822051860106 0.512644348214012 0.846348891631430
C5_0 C -0.875179171865740 0.878153145212696 0.933402891394945
H9_0 H -1.078182803981386 0.708005970112556 0.970368272580301
H10_0 H -0.871197953126742 0.634863847978022 1.033577677250445
H13_0 H -0.838248240526036 0.839169552581268 0.753769491483619
H14_0 H -0.688273315443325 0.732710468029233 0.869695661219597
H11_0 H -0.968628872271960 0.976801263122894 0.895408418609276
H12_0 H -0.779062379276561 0.936912555342737 1.004104312156078
H2_1 H -1.148145975701062 0.717907999468755 0.723392266667661
N2_1 N -1.241111044211246 0.802546165683441 0.680747394900651
C4_1 C -1.345903824975957 0.870218044913889 0.754134738056256
C6_1 C -1.391291049787929 0.725554350751422 0.599419417469915
C5_1 C -1.499947105833721 0.850987965577741 0.649022825561029
H9_1 H -1.312691268944924 1.001033892890701 0.790389812582429
H10_1 H -1.351579893008879 0.781473861071153 0.825822246836231
H13_1 H -1.396081102782286 0.736499698469728 0.506667871917001
H14_1 H -1.412717061992139 0.588159685495252 0.618513635832079
H11_1 H -1.529220182214756 0.971433967683700 0.598238056081558
H12_1 H -1.613321898512576 0.799011808148927 0.665415137094607
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            120
# Energy:          -5878.3852635 kJ/mol
# Relative energy: 1.8871911 kJ/mol
# Density:         1.01176043 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_120
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 17.060965650848626
_cell_length_b 5.401578835134190
_cell_length_c 8.134621196501636
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.090683342237875 0.203699102148267 0.446854758692073
C4_0 C 0.173926294082001 0.152377581152926 0.490505525537742
C6_0 C 0.100163779737234 0.464918495160241 0.502504682030419
H2_0 H 0.049172974309917 0.104631816657215 0.512570143753050
C5_0 C 0.190050342100906 0.434030158618606 0.491555324947139
H9_0 H 0.181268115159567 0.068173745580825 0.612989175786460
H10_0 H 0.205837883526309 0.039381715275569 0.400364966151332
H13_0 H 0.080236177035586 0.495423669362189 0.629744071072364
H14_0 H 0.072442947635734 0.604285126437853 0.423280931010388
H11_0 H 0.225389112211514 0.508780763515140 0.592304117472492
H12_0 H 0.213811420748400 0.499854509422401 0.374235854977274
H2_1 H 0.062745789307717 0.106437143177118 0.215944378471979
N2_1 N 0.053604174009194 0.015033132692494 0.105604166270024
C4_1 C 0.094850411625795 0.122139027524502 -0.039640460432272
C6_1 C 0.100917467174979 -0.215749971027990 0.088348028453449
C5_1 C 0.119426976158032 -0.142126736901772 -0.090838814666690
H9_1 H 0.145464970802671 0.238869780926619 -0.006347956331596
H10_1 H 0.057088425044503 0.225745205000595 -0.124785616071533
H13_1 H 0.153924454705763 -0.216284701226211 0.166175479023465
H14_1 H 0.068705168179339 -0.388771722987884 0.109797858390220
H11_1 H 0.179367790151513 -0.170515784684983 -0.134809040367146
H12_1 H 0.077961786937066 -0.222569593650575 -0.178572623470634
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            121
# Energy:          -5878.3792389 kJ/mol
# Relative energy: 1.8932156 kJ/mol
# Density:         0.9890713036 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_121
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 4.419950591691835
_cell_length_b 5.259669582643877
_cell_length_c 16.493236162802582
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.729618765066764 0.658662971419957 0.052020809342406
C4_0 C 0.711399841460191 0.757534995195522 0.136437627377001
C6_0 C 0.807660811333377 0.401476172841187 0.083514949024622
H2_0 H 0.897135239309363 0.741277228192794 0.016431204631952
C5_0 C 0.691453127018444 0.481437540872096 0.168186450561387
H9_0 H 0.919707817369760 0.855081595335196 0.156392573911222
H10_0 H 0.518042689519203 0.883684126927024 0.148237258793413
H13_0 H 1.053002947335300 0.362689928112123 0.083177835288031
H14_0 H 0.691926214830915 0.243640750330916 0.052972514082968
H11_0 H 0.831092491689030 0.431312507439450 0.220638770936395
H12_0 H 0.458063341028942 0.420665998195625 0.179469610048309
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            122
# Energy:          -5878.3718199 kJ/mol
# Relative energy: 1.9006347 kJ/mol
# Density:         1.012186758 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_122
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.269822363044688
_cell_length_b 9.035845180357606
_cell_length_c 8.720763388421775
_cell_angle_alpha 67.749371453661141
_cell_angle_beta 82.371357175965372
_cell_angle_gamma 96.628593845027950
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.968653295561415 0.325019688775773 0.902080745282218
C4_0 C 1.079488047960399 0.271315827315847 0.770092119915857
C6_0 C 0.748845663674411 0.184252408650922 0.966515951463593
H2_0 H 1.085021128196634 0.328376124195221 0.987846961255582
C5_0 C 0.814170589366921 0.162017712615060 0.799174049423451
H9_0 H 1.151795571409556 0.369661783430223 0.644424024783512
H10_0 H 1.234769940221770 0.199965242568086 0.805048444047994
H13_0 H 0.557285103748843 0.213522920255812 0.998163347905650
H14_0 H 0.778813948381385 0.079870115572569 1.075842672074267
H11_0 H 0.693931047369303 0.220404897922179 0.708299287496797
H12_0 H 0.816133088704494 0.038235982001504 0.807519097181921
H2_1 H 0.856382599213579 0.536530324478778 0.843738205390826
N2_1 N 0.784666655648800 0.644161872138909 0.815990284108277
C4_1 C 0.922363897442947 0.777549867403951 0.653021684753491
C6_1 C 0.541747410674001 0.641752858968696 0.745890968567012
C5_1 C 0.655833895139791 0.812712027661379 0.607516237934070
H9_1 H 1.053340518856885 0.874496373970790 0.665372176325520
H10_1 H 1.032217589265104 0.733723735578603 0.567104385094043
H13_1 H 0.362256747221523 0.626455891722862 0.834110013092943
H14_1 H 0.516255798932538 0.548925764060798 0.692936994885428
H11_1 H 0.593160370769500 0.909567087454210 0.641466135039922
H12_1 H 0.630794215886213 0.835875032916690 0.478292915563773
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            123
# Energy:          -5878.3700572 kJ/mol
# Relative energy: 1.9023974 kJ/mol
# Density:         1.022872942 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_123
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 69.966669014972155
_cell_length_b 9.881830113743430
_cell_length_c 4.289918791879165
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.048167883901445 -0.454751515817859 0.547767688062316
C4_0 C -0.040691433559273 -0.313970830641478 0.522632790572373
C6_0 C -0.028914974452060 -0.503647945376377 0.644704142995803
H2_0 H -0.058761850967282 -0.467289513067096 0.714613249577209
C5_0 C -0.020046052994123 -0.369476131039123 0.528443194600009
H9_0 H -0.045256901004717 -0.259838237326060 0.311790997824926
H10_0 H -0.044007930436438 -0.250185614321832 0.726416848987384
H13_0 H -0.024238148162348 -0.597193805459617 0.529036494064911
H14_0 H -0.027526812883589 -0.517299311312874 0.898767834925855
H11_0 H -0.013720679368351 -0.378219312953624 0.295562268358443
H12_0 H -0.009859562771802 -0.318916933655112 0.683166791818031
H2_1 H -0.066005418028047 -0.500348296796692 0.214398946433914
N2_1 N -0.076606359826230 -0.513481011485026 0.047886385962935
C4_1 C -0.083844012220917 -0.654931176583360 0.022967125944562
C6_1 C -0.095910403443685 -0.466420818222663 0.147285280195511
C5_1 C -0.104590561445789 -0.601426021528410 0.031924781490414
H9_1 H -0.080301383893992 -0.718634939166591 0.225851420295473
H10_1 H -0.079299146400099 -0.708409922373076 -0.188905991240365
H13_1 H -0.097194180015955 -0.452977719924802 0.401523691597060
H14_1 H -0.100800440496597 -0.373129199103066 0.032489321169070
H11_1 H -0.114564602892857 -0.653080108043430 0.188193741509730
H12_1 H -0.111093157283167 -0.593635568897889 -0.199832769045561
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            124
# Energy:          -5878.3662049 kJ/mol
# Relative energy: 1.9062496 kJ/mol
# Density:         0.9809103543 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_124
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 10.193238939138801
_cell_length_b 17.586181093597780
_cell_length_c 4.313465087393940
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.399989611951505 0.318291616543856 0.185027406211431
C4_0 C 0.542979645118165 0.321519392873972 0.114181658039885
C6_0 C 0.403531258731786 0.233784333313148 0.165524368583320
H2_0 H 0.341020645526341 0.344575083420177 0.021158849156344
C5_0 C 0.554478208567352 0.236293825809689 0.197302142991445
H9_0 H 0.563951681015709 0.332892512308436 -0.132520393320712
H10_0 H 0.598908867327558 0.362043883085932 0.256094130590213
H13_0 H 0.371528916201092 0.211711337501841 -0.061910225104361
H14_0 H 0.347760734713455 0.204302610513733 0.347636550825143
H11_0 H 0.612341123836434 0.199987961592467 0.043193487648041
H12_0 H 0.587213999864266 0.227468184766471 0.436502915438926
H2_1 H 0.312230110271837 0.370362966126269 0.519834873311457
N2_1 N 0.266246091974773 0.404215695560728 0.684871077334136
C4_1 C 0.137361092852431 0.435899577572081 0.584861518542836
C6_1 C 0.321826005269946 0.482537486527971 0.700261085330581
C5_1 C 0.181334721193174 0.515617325418084 0.694716128091253
H9_1 H 0.122184998275157 0.432919117326136 0.332226054516859
H10_1 H 0.051706671140215 0.410501586437587 0.700294533600974
H13_1 H 0.379129957288791 0.498100439569474 0.492888535777760
H14_1 H 0.381996255105684 0.493987275087589 0.906800925924375
H11_1 H 0.162778965030747 0.563555559162602 0.538894558685164
H12_1 H 0.144834679891581 0.529853060934677 0.926381953724929
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            125
# Energy:          -5878.3598490 kJ/mol
# Relative energy: 1.9126056 kJ/mol
# Density:         0.9700905324 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_125
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4_2'
_symmetry_Int_Tables_number 77
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z+1/2
4 y,-x,z+1/2
_cell_length_a 13.303115217294476
_cell_length_b 13.303115217294476
_cell_length_c 4.417945770141577
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.926738868872507 0.283901543547835 -0.381307644655608
C4_0 C -0.979188905742735 0.186597153107665 -0.436237217604243
C6_0 C -1.024391961561052 0.338228567325454 -0.406253194526290
H2_0 H -0.875425402782854 0.304498310043552 -0.547721547592524
C5_0 C -1.080510520369998 0.237599060782682 -0.360300342796117
H9_0 H -0.975101600752506 0.161871325786716 -0.674323076954039
H10_0 H -0.954583831914600 0.124217904422176 -0.290716738110382
H13_0 H -1.037150968486524 0.370702963276704 -0.632945004213005
H14_0 H -1.035964002018753 0.397566410255285 -0.236354872554560
H11_0 H -1.144235541975938 0.221357146671828 -0.508821574332279
H12_0 H -1.103446751333244 0.225784607124416 -0.124783020031290
H2_1 H -0.846060407782521 0.324875633713923 -0.047458820852494
N2_1 N -0.799797685867039 0.356287067302045 0.117431119218910
C4_1 C -0.784862758089870 0.466722648234422 0.084849771435993
C6_1 C -0.690439675248589 0.339756958990178 0.066219239537456
C5_1 C -0.671087148838659 0.451710791162982 0.139641416794641
H9_1 H -0.801140812079366 0.494426161179872 -0.145552907392826
H10_1 H -0.826642847400892 0.513050214327697 0.248132127474631
H13_1 H -0.672231253617964 0.321029331302718 -0.170896004413504
H14_1 H -0.655685411580913 0.283175868532827 0.214283812496178
H11_1 H -0.618721650030298 0.492916093236755 -0.005621209237733
H12_1 H -0.650406196089228 0.463496816638683 0.377110597109084
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            126
# Energy:          -5878.3586800 kJ/mol
# Relative energy: 1.9137746 kJ/mol
# Density:         1.038313795 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_126
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'A b a 2'
_symmetry_Int_Tables_number 41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/2,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 34.488154003500128
_cell_length_b 9.829877383727617
_cell_length_c 4.309458209421074
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.280081107974703 0.246707912632863 0.843985960225927
C4_0 C -0.294166878705216 0.390358316811233 0.846590091754568
C6_0 C -0.319191766530403 0.199861883190505 0.742995486837368
H2_0 H -0.258173919145378 0.229047207163556 0.684913256128811
C5_0 C -0.336398240479619 0.337982849347485 0.845476830663623
H9_0 H -0.284692860889506 0.450186287712485 1.047940842249870
H10_0 H -0.286834935095760 0.447653159532701 0.634738212609605
H13_0 H -0.329771736695282 0.107985807558646 0.861577370326168
H14_0 H -0.321280293049614 0.183827468642290 0.490378453415199
H11_0 H -0.349133281924837 0.334307108129062 1.078323216084430
H12_0 H -0.356831141848066 0.387526665761817 0.687513865156323
H12_1 H -0.400929798950333 0.140445545667778 1.103602546619245
C5_1 C -0.414303160869286 0.132639693682464 1.333571087169058
C4_1 C -0.432133885277336 0.268305317759289 1.445695730590687
C6_1 C -0.456335200323946 0.078524226622567 1.322024810329026
H11_1 H -0.394138662880005 0.081258969659623 1.490701954730187
N2_1 N -0.471124816102470 0.220769250140522 1.342884542922799
H9_1 H -0.429990058443224 0.281920950016623 1.698955955924954
H10_1 H -0.422008113011468 0.362023326255080 1.332101980157490
H13_1 H -0.463756889654285 0.015259861687113 1.524692319953023
H14_1 H -0.465270568736961 0.023956218935021 1.111465943459616
H2_1 H -0.492831429223785 0.234122376771122 1.506776009292025
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            127
# Energy:          -5878.3557023 kJ/mol
# Relative energy: 1.9167523 kJ/mol
# Density:         1.000632118 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_127
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 20.042601010144981
_cell_length_b 4.303293184572617
_cell_length_c 9.828885386414756
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 63.398205053982281
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.115263791377492 1.038792633534858 -0.664076821357776
C4_0 C -0.167995475198327 0.968404677315545 -0.502951942054631
C6_0 C -0.051544917875941 1.022336621670248 -0.625412817189151
H2_0 H -0.114486064372309 0.873760327602426 -0.741922263704262
C5_0 C -0.106893944812669 1.060168851573619 -0.455373598308313
H9_0 H -0.219754126915093 1.104876521314175 -0.456555557962757
H10_0 H -0.182639141977454 0.719789288813778 -0.482769814093580
H13_0 H -0.008925670647197 1.203181442582962 -0.677971595237515
H14_0 H -0.023653401474525 0.793605083523556 -0.649926308978602
H11_0 H -0.111831054311487 1.302213666945233 -0.417337798288476
H12_0 H -0.099227738492262 0.910425121293631 -0.373511456981088
H2_1 H -0.124817628422058 1.374513026124547 -0.784891626940298
N2_1 N -0.126336243508256 1.538748108647905 -0.860979958909019
C4_1 C -0.195600804836426 1.531578944408832 -0.881477694433666
C6_1 C -0.081321978482242 1.452002456427655 -1.023899218312806
C5_1 C -0.147470672537993 1.546034658381054 -1.055730331158104
H9_1 H -0.226818695129702 1.311519727319527 -0.844131809113442
H10_1 H -0.234318509118757 1.725133854026062 -0.827352629478435
H13_1 H -0.068904881236893 1.201234903982262 -1.040014235534547
H14_1 H -0.028853311078525 1.581160191746763 -1.083573577997551
H11_1 H -0.162259258721927 1.389328979713057 -1.125686980931670
H12_1 H -0.141996037436260 1.782992615552306 -1.100359317095434
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            128
# Energy:          -5878.3530651 kJ/mol
# Relative energy: 1.9193895 kJ/mol
# Density:         1.010490566 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_128
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 8.186228121939418
_cell_length_b 17.350463175193088
_cell_length_c 5.284600637389939
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.676753940377824 0.196494619986554 0.972474282030802
C4_0 C 0.702216787990770 0.161738836697502 1.227409107947126
C6_0 C 0.818002749172051 0.151212019169512 0.873403718985079
H2_0 H 0.564347566156268 0.183020257896679 0.893430462130915
C5_0 C 0.877437601050449 0.139439148432361 1.148275484932817
H9_0 H 0.687186064371534 0.201554072449116 1.387057111731804
H10_0 H 0.625128287911924 0.110600580499198 1.261143977818897
H13_0 H 0.899115998233218 0.183215416585617 0.745280052514480
H14_0 H 0.781619277157941 0.096827626148528 0.781060393848316
H11_0 H 0.967819853240771 0.183034522819671 1.201986241417101
H12_0 H 0.921661593038729 0.082290764098740 1.203171528335393
H2_1 H 0.768773120001686 0.302476564190941 0.900001040188102
N2_1 N 0.834386608703871 0.344780410969389 0.805962510143040
C4_1 C 0.779235513976489 0.425653199251790 0.847244420635301
C6_1 C 0.790449704338360 0.351215565829079 0.533171914422396
C5_1 C 0.791313424066662 0.439837064666911 0.559000588234666
H9_1 H 0.858282331359235 0.459963229798868 0.972061300644973
H10_1 H 0.652583903992966 0.430040758238327 0.916810512072327
H13_1 H 0.877450110359686 0.324652295538574 0.401320198619405
H14_1 H 0.667297729688990 0.328986239605195 0.491139713121434
H11_1 H 0.908525934924967 0.465398246589144 0.503795332579610
H12_1 H 0.692042360069504 0.471675557059669 0.468072264746017
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            129
# Energy:          -5878.3515141 kJ/mol
# Relative energy: 1.9209405 kJ/mol
# Density:         1.0242449 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_129
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 10.078756071464706
_cell_length_b 69.471813645216386
_cell_length_c 4.230385662661825
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.524379489064661 0.201693037784987 -0.860566782293529
C4_0 C -0.653600784660995 0.209746723791524 -0.750160817539004
C6_0 C -0.464937200619331 0.221329946014553 -0.854172057835804
H2_0 H -0.481903955776221 0.192106872885478 -0.702406248338147
C5_0 C -0.605649950749906 0.230138992802760 -0.841666083052457
H9_0 H -0.741109794510182 0.204089829323512 -0.873866845340317
H10_0 H -0.668749207177146 0.208061341196122 -0.493613382417273
H13_0 H -0.403092748610278 0.224815138297476 -1.060303471937975
H14_0 H -0.407144081315984 0.224277277469342 -0.638164991456887
H11_0 H -0.641574199474442 0.234692554118453 -1.074465175257862
H12_0 H -0.622743399384199 0.241748622009967 -0.671693642986017
H2_1 H -0.480262698936096 0.183752403461794 -1.204225402737785
N2_1 N -0.436610567795334 0.174007260361461 -1.358110871928051
C4_1 C -0.499804495872111 0.154604344430703 -1.357683013248115
C6_1 C -0.311576405311274 0.165560131398803 -1.229418847431147
C5_1 C -0.361999733829961 0.145187079194766 -1.314532539948782
H9_1 H -0.554547316514808 0.151098040881718 -1.574723336711948
H10_1 H -0.566088486987383 0.152170699471740 -1.154042634295306
H13_1 H -0.220782660530728 0.170527735801748 -1.347590083894571
H14_1 H -0.300490309155403 0.167782463071668 -0.972880218459225
H11_1 H -0.320263980193051 0.139669967961252 -1.536021143760102
H12_1 H -0.353206938213811 0.134079139190378 -1.132382142129697
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            130
# Energy:          -5878.3371500 kJ/mol
# Relative energy: 1.9353046 kJ/mol
# Density:         0.9978623196 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_130
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.755304151631950
_cell_length_b 5.231484756651935
_cell_length_c 16.624498997094655
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 86.575807967526444
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.597127701551294 0.871166141826949 0.845329293936861
C4_0 C -0.567660426305123 1.128080803029260 0.880419163424054
C6_0 C -0.679104299985718 0.793188384268713 0.922658918157552
H2_0 H -0.497315118345672 0.769050398342129 0.831616102195270
C5_0 C -0.695958061902375 1.077830480891895 0.946404816422286
H9_0 H -0.454116055829116 1.143159515132911 0.905351413202161
H10_0 H -0.580994898003229 1.289507057755656 0.839271918204785
H13_0 H -0.605494524168748 0.687869907322460 0.962914085186016
H14_0 H -0.783982187650446 0.681502715133550 0.916214424036133
H11_0 H -0.673739819131062 1.130863331272019 1.008304522500306
H12_0 H -0.806228065663004 1.158265089327476 0.931149667588749
H2_1 H -0.677057849910373 0.994687008976846 0.740552526127561
N2_1 N -0.705868319584046 1.125242007714289 0.697169378786737
C4_1 C -0.826059546740739 1.039864014024905 0.643309300133941
C6_1 C -0.809385562972530 1.331165320209220 0.730234207389842
C5_1 C -0.910105679865160 1.297485144635610 0.657685941155643
H9_1 H -0.783706194403093 0.994464986231338 0.581375604854757
H10_1 H -0.893618951651170 0.876389636957298 0.667431147194910
H13_1 H -0.753535271350394 1.516874049249060 0.738268730123926
H14_1 H -0.870530869359116 1.277792168657808 0.787693219770490
H11_1 H -0.883498133128483 1.436301630321238 0.609510922566489
H12_1 H -1.034120646139172 1.291078101946948 0.670550066187356
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            131
# Energy:          -5878.3332840 kJ/mol
# Relative energy: 1.9391706 kJ/mol
# Density:         1.039243019 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_131
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.225825449203669
_cell_length_b 8.423364125619932
_cell_length_c 16.584736799712431
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.384591407028893
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.258263797727426 0.328852241676651 -0.549204126818151
C4_0 C 0.201605799849038 0.163500300828384 -0.576321892166744
C6_0 C 0.534622238976786 0.286159348008375 -0.539034078524271
H2_0 H 0.175637779927583 0.356750381463393 -0.494800218537067
C5_0 C 0.488329880694673 0.139353060682312 -0.593256070736009
H9_0 H 0.136012844937363 0.086170097481552 -0.527207351122621
H10_0 H 0.063723579273330 0.153625443727067 -0.627176478547818
H13_0 H 0.587049541324789 0.252850404178355 -0.476524340120023
H14_0 H 0.669530793150063 0.376766508723239 -0.559035238165647
H11_0 H 0.576179918928649 0.027216327079744 -0.574032542945482
H12_0 H 0.533786073942386 0.161891154856055 -0.656408746473720
H2_1 H 0.076815748406411 0.516392187511781 -0.607199968635936
N2_1 N -0.048013955337840 0.609832787742254 -0.617680893727090
C4_1 C 0.055408613657979 0.752122674531989 -0.658777427103146
C6_1 C -0.241944051142540 0.590836119472311 -0.684321944193319
C5_1 C -0.201655452175604 0.767569226329348 -0.706105856715487
H9_1 H 0.114458250932417 0.849655956221845 -0.618528348090547
H10_1 H 0.214478294469689 0.724875884101459 -0.699170533360052
H13_1 H -0.432312483073443 0.552809323899898 -0.665275033453899
H14_1 H -0.179027405569559 0.511233214091069 -0.732855651898470
H11_1 H -0.336234384990180 0.845168797241335 -0.675337886723495
H12_1 H -0.196274913651737 0.800486815489627 -0.769843576276183
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            132
# Energy:          -5878.3233842 kJ/mol
# Relative energy: 1.9490704 kJ/mol
# Density:         1.023632018 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_132
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a 5.235809634557753
_cell_length_b 17.493973357220877
_cell_length_c 8.096320129657560
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.652920423358538
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.705005022215109 -0.449249303111205 -0.327851860445425
C4_0 C -0.446255352518560 -0.416424520148167 -0.304485729679591
C6_0 C -0.804938457549614 -0.406733974167504 -0.179076245193903
H2_0 H -0.784674632403503 -0.434008585750880 -0.438187059130642
C5_0 C -0.527708252004871 -0.397923588026807 -0.123540050653002
H9_0 H -0.286402504153770 -0.456145989862097 -0.327469063322521
H10_0 H -0.408667200852116 -0.364103531707520 -0.377676367879393
H13_0 H -0.937672616588349 -0.439435387955365 -0.097701575362779
H14_0 H -0.894010902145684 -0.351525558932649 -0.208782881284592
H11_0 H -0.477710848507275 -0.443388481660003 -0.037660300166896
H12_0 H -0.469838551786526 -0.342624682794862 -0.074230777398468
H2_1 H -0.775232935932885 -0.556500905342324 -0.235916106202373
N2_1 N -0.875612882735462 -0.597608588031006 -0.168038522694538
C4_1 C -0.821495574707252 -0.678773965816907 -0.213091817014512
C6_1 C -1.143350589032539 -0.606722782376990 -0.220602382298714
C5_1 C -1.112342978271908 -0.694332731990827 -0.210160409069687
H9_1 H -0.706957576382113 -0.710113239673822 -0.124566962139385
H10_1 H -0.731390628835831 -0.685848320067806 -0.337645085371006
H13_1 H -1.289681928878332 -0.579577122806478 -0.139268475435512
H14_1 H -1.169614168383347 -0.587322392669525 -0.348207614284036
H11_1 H -1.184665015017379 -0.717486294937788 -0.091387142271996
H12_1 H -1.186487431697576 -0.728673503816349 -0.310555925001028
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            133
# Energy:          -5878.3205123 kJ/mol
# Relative energy: 1.9519423 kJ/mol
# Density:         1.016011019 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_133
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 34.626743657337421
_cell_length_b 20.326341854866058
_cell_length_c 4.242580072185813
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.036079368902220 0.114466573391156 -0.070935503731902
C4_0 C 0.003743819980304 0.086648049427087 -0.069599515829965
C6_0 C -0.020706852540473 0.179101801603381 0.037664569569175
H2_0 H -0.054371540643955 0.091804272068848 0.089695667445073
C5_0 C 0.020491417980351 0.157023104964668 -0.054573168044085
H9_0 H 0.010252972549905 0.057531986591159 0.143170646513460
H10_0 H 0.010943756512032 0.056815920590733 -0.277342555414366
H13_0 H -0.024032331210462 0.186736640551021 0.293459333045332
H14_0 H -0.032713396907286 0.221979785095536 -0.086157535452316
H11_0 H 0.043637379568064 0.166148628160054 0.115848026197433
H12_0 H 0.029524528025379 0.175532957938090 -0.285490776245790
H2_1 H -0.068416661574386 0.082100495389963 -0.411517619200527
N2_1 N -0.084575175058619 0.054366680583680 -0.568935314151659
C4_1 C -0.127037343502848 0.065172123148890 -0.545926437741293
C6_1 C -0.089763744264968 -0.015299208543758 -0.467322825761561
C5_1 C -0.133357420569711 -0.010121535906322 -0.541369965847063
H9_1 H -0.139601752391518 0.092878676343486 -0.743419452334954
H10_1 H -0.135878613752567 0.089078035064858 -0.323938285810593
H13_1 H -0.072832379646117 -0.051320185578470 -0.602657372143236
H14_1 H -0.084008958142958 -0.022814263435938 -0.214311001376711
H11_1 H -0.140802665676649 -0.030105626386500 -0.773428323548933
H12_1 H -0.153496456313926 -0.029854801915272 -0.366516930835521
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            134
# Energy:          -5878.3043349 kJ/mol
# Relative energy: 1.9681197 kJ/mol
# Density:         0.9783700173 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_134
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.392333881830941
_cell_length_b 20.948144313566054
_cell_length_c 9.429869635347135
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 63.315110355950083
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -1.574360038353474 0.374287293914159 0.619358515789905
C4_0 C -1.833526009766604 0.386762698763590 0.785556355817159
C6_0 C -1.599652920895704 0.304473820529558 0.652658794649986
H2_0 H -1.653583620948380 0.387449534160793 0.534628572057492
C5_0 C -1.774544320876126 0.318868406971864 0.832681685639233
H9_0 H -1.775749248617819 0.427387792164534 0.843324444002242
H10_0 H -2.092417285034330 0.393184079304522 0.796612195478093
H13_0 H -1.353511155417077 0.279329013206100 0.604251510069353
H14_0 H -1.769110838098902 0.279249403619870 0.613416727865020
H11_0 H -1.595813511836510 0.318186695087680 0.884574539966379
H12_0 H -1.999998231249554 0.290686935053897 0.907352058757622
H2_1 H -1.104364648240226 0.396808116498395 0.484016300369697
N2_1 N -0.856678728780640 0.405310215616662 0.398614259328168
C4_1 C -0.812887261846844 0.466592810132860 0.311190200216904
C6_1 C -0.752252927067153 0.369192025313775 0.247872237056142
C5_1 C -0.595753620726789 0.431078325511975 0.154034052783757
H9_1 H -0.690929234711532 0.505059255992263 0.346384462546921
H10_1 H -1.053780056553008 0.484849550527117 0.317098622593394
H13_1 H -0.579632502744863 0.328875211337753 0.231965759843583
H14_1 H -0.969936539446953 0.351887453211923 0.229967493674729
H11_1 H -0.321965549002183 0.434772683506441 0.118146006172897
H12_1 H -0.642678917050265 0.441829644340900 0.051988745016353
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            135
# Energy:          -5878.2955167 kJ/mol
# Relative energy: 1.9769379 kJ/mol
# Density:         1.005403595 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_135
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 20.611019184034603
_cell_length_b 4.317117544581436
_cell_length_c 20.133737751245235
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 122.627670555425283
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.169461566029859 0.276069748183043 0.702530121981184
C4_0 C -0.254467700746535 0.260438463383599 0.665358398452584
C6_0 C -0.179741211076579 0.207748527245376 0.624917963455646
H2_0 H -0.138343419576672 0.110349979514487 0.745739607012680
C5_0 C -0.265516029637744 0.299818916987131 0.583537252798047
H9_0 H -0.274431985784509 0.032321846678585 0.672044808793135
H10_0 H -0.278537051437111 0.439568379164142 0.684816933536356
H13_0 H -0.172216939037950 -0.039540807895366 0.616832222623594
H14_0 H -0.143225492619001 0.345440054205981 0.611608750810603
H11_0 H -0.307876136797641 0.150906705945562 0.535630236143353
H12_0 H -0.276038500932148 0.541008876239471 0.563389313685123
H2_1 H -0.110401582332219 0.612298354285993 0.772348809400244
N2_1 N -0.076694517216080 0.774545679645811 0.815678346105191
C4_1 C 0.005557725082423 0.777709867522136 0.839903857886384
C6_1 C -0.053078741611394 0.676139459188843 0.896680368740285
C5_1 C 0.030474327557141 0.777001887174372 0.927297381512199
H9_1 H 0.022184602363475 0.978668572060172 0.818833466678927
H10_1 H 0.023173879324971 0.565548450165458 0.823121054546353
H13_1 H -0.082906735881172 0.796816438756443 0.920799725681843
H14_1 H -0.058459383586829 0.424271169719475 0.901641822165633
H11_1 H 0.043715262808181 1.009484775039042 0.953175880017927
H12_1 H 0.076864762979630 0.619086108638279 0.967403733431350
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            136
# Energy:          -5878.2887005 kJ/mol
# Relative energy: 1.9837541 kJ/mol
# Density:         1.003321011 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_136
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 10.303623064755099
_cell_length_b 4.336243679639758
_cell_length_c 19.555674141683003
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 120.092969909276661
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.774428272184281 0.543364848282178 0.170148692529354
C4_0 C -0.661154632401764 0.563325836209873 0.255944426655644
C6_0 C -0.890379411094053 0.442816177194247 0.189749902164492
H2_0 H -0.749784272561918 0.379338760271742 0.139582327334677
C5_0 C -0.788893164019089 0.556032683829314 0.275543571593601
H9_0 H -0.587192756705763 0.359985226562457 0.278630939215126
H10_0 H -0.590506580813116 0.770822219083099 0.272945701474770
H13_0 H -0.907386315792390 0.190876542401416 0.185863968346444
H14_0 H -1.000094306960761 0.555276203819431 0.154909269654077
H11_0 H -0.774919248147082 0.402142660121488 0.323163571850989
H12_0 H -0.819741792421435 0.785888199302126 0.285930390011892
H2_1 H -0.752789503388425 0.878340763533724 0.110143799744232
N2_1 N -0.730075761665819 1.046704596950764 0.079855049592237
C4_1 C -0.841123191980330 1.060123509344464 -0.006353593254610
C6_1 C -0.609291134701085 0.966896041432286 0.062193939411935
C5_1 C -0.710643579639533 1.079186773406385 -0.023702762530371
H9_1 H -0.919455728659642 1.255507298503025 -0.024572645552612
H10_1 H -0.907012703072148 0.846547528439599 -0.029376110901385
H13_1 H -0.502812114138354 1.089551938644849 0.098393113968063
H14_1 H -0.585698556920555 0.717484067073791 0.065809603142900
H11_1 H -0.685463562337797 1.315987325427538 -0.032883700900153
H12_1 H -0.717785486906477 0.933068980311836 -0.071117396066471
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            137
# Energy:          -5878.2775213 kJ/mol
# Relative energy: 1.9949333 kJ/mol
# Density:         0.9706641173 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_137
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I -4'
_symmetry_Int_Tables_number 82
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,-y+1/2,z+1/2
7 y+1/2,-x+1/2,-z+1/2
8 -y+1/2,x+1/2,-z+1/2
_cell_length_a 18.723204146215263
_cell_length_b 18.723204146215263
_cell_length_c 4.457999617795483
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.566594803658669 0.225059695570900 -1.489534651877195
C4_0 C 0.613355848209303 0.160701626469019 -1.492307872409043
C6_0 C 0.503371204571445 0.179393676267227 -1.554445419535429
H2_0 H 0.578699130027002 0.261914328780303 -1.657187257521359
C5_0 C 0.546532731574749 0.113122943441877 -1.455177064884663
H9_0 H 0.640543437092536 0.152163376075590 -1.708985701976640
H10_0 H 0.653639164462847 0.159047626592466 -1.312837488945959
H13_0 H 0.489493543398177 0.177808622605138 -1.794983637324600
H14_0 H 0.455063458085462 0.192791948256246 -1.426065715568136
H11_0 H 0.542914799207704 0.065079895285602 -1.594395646697829
H12_0 H 0.536629079021080 0.098633986342342 -1.220864521645624
H2_1 H 0.587254039603770 0.286689355013472 -1.158084755209000
N2_1 N 0.607464025191022 0.318529282066785 -0.986927490335385
C4_1 C 0.593175374210980 0.396385006823264 -1.016804061697737
C6_1 C 0.685660839259634 0.332190686414834 -1.004841498205580
C5_1 C 0.671772352605471 0.411726761504110 -0.931504991278044
H9_1 H 0.580513179223718 0.412734894986362 -1.248779384250288
H10_1 H 0.551408307781062 0.417139887717225 -0.867078381763610
H13_1 H 0.707787828355643 0.324622191482685 -1.232267569254231
H14_1 H 0.718150484689918 0.301113354431162 -0.845953489509763
H11_1 H 0.700471162023621 0.451930150346840 -1.062283652231782
H12_1 H 0.678099240153215 0.423745231058631 -0.692408903618010
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            138
# Energy:          -5878.2712804 kJ/mol
# Relative energy: 2.0011741 kJ/mol
# Density:         1.033368252 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_138
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 8.038649861827164
_cell_length_b 5.332392902300294
_cell_length_c 17.122965542088732
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.541276011049779 0.596289093021473 0.597809485181162
C4_0 C -0.544228544873837 0.715471891390396 0.519271527523116
C6_0 C -0.475848095302943 0.360931212477286 0.562680206884962
H2_0 H -0.465219058087731 0.682532828815246 0.638704416152124
C5_0 C -0.536140733308512 0.452139614686409 0.481778150745226
H9_0 H -0.654287876889388 0.831416994248745 0.507301612392850
H10_0 H -0.432123960304020 0.827697523461254 0.506501338096299
H13_0 H -0.530709181964083 0.188274680906015 0.586137512483234
H14_0 H -0.339194538442742 0.344214234228464 0.565775778078523
H11_0 H -0.659585243433882 0.378949258787800 0.466875968870236
H12_0 H -0.452669877195356 0.426559531440029 0.431937946603840
H2_1 H -0.736084095859057 0.588879394212609 0.665734342639798
N2_1 N -0.823509716398422 0.609578218313910 0.709901550602429
C4_1 C -0.743733723040115 0.664287937488361 0.786808764269286
C6_1 C -0.888890275756835 0.366862458332016 0.740790968713422
C5_1 C -0.842310284285507 0.446937095219336 0.824744703612783
H9_1 H -0.768430789050046 0.853916471798088 0.809307144139484
H10_1 H -0.608186498706072 0.634248229110748 0.786366964759488
H13_1 H -1.021681996739481 0.335455746076865 0.729012811684104
H14_1 H -0.819709372954768 0.201218679723456 0.720312213573654
H11_1 H -0.948978224260744 0.509509235208048 0.859430861986060
H12_1 H -0.770391924585993 0.311904369051657 0.859129471007920
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            139
# Energy:          -5878.2643262 kJ/mol
# Relative energy: 2.0081284 kJ/mol
# Density:         0.989898383 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_139
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.472491665819893
_cell_length_b 5.335732547460371
_cell_length_c 16.712539285008457
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 48.499753949792250
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.625807674221110 0.015191806998817 0.213695151898724
C4_0 C -0.697884776577449 0.100886585558782 0.170266618526488
C6_0 C -0.724921435989795 -0.214272362267503 0.257321078596263
H2_0 H -0.645438077181017 0.128518475195528 0.272144672075449
C5_0 C -0.755078133486557 -0.169654802853834 0.180975988822344
H9_0 H -0.795236723950930 0.233046738676005 0.223358555143441
H10_0 H -0.616144344066813 0.182788767920766 0.089763114010450
H13_0 H -0.831861979661585 -0.195477283843595 0.341910053103962
H14_0 H -0.665497068774592 -0.387647302480720 0.248280608260930
H11_0 H -0.874196044739807 -0.194261667843734 0.213264676704017
H12_0 H -0.675144123502807 -0.275930378082180 0.106429561239237
H2_1 H -0.417130308950031 -0.122184390264877 0.135847893307682
N2_1 N -0.325723748005348 -0.243614115001171 0.106354137596506
C4_1 C -0.328224898038229 -0.475083686943572 0.057567259660131
C6_1 C -0.172401775139393 -0.173900541950538 0.001700024102054
C5_1 C -0.150893560435165 -0.448085862053316 -0.035960002753695
H9_1 H -0.393920637544440 -0.451411144754090 0.031180540310266
H10_1 H -0.371672361515019 -0.643680473598815 0.107727606325262
H13_1 H -0.181231273094543 -0.042471700785132 -0.045014679971561
H14_1 H -0.088139489965306 -0.098115707782332 0.006573839987968
H11_1 H -0.105960923982938 -0.479051834267591 -0.116822563155870
H12_1 H -0.083273697964881 -0.560462465610564 -0.024219471142859
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            140
# Energy:          -5878.2524244 kJ/mol
# Relative energy: 2.0200302 kJ/mol
# Density:         1.020892905 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_140
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 9.880655191307154
_cell_length_b 35.124949453704545
_cell_length_c 4.281418784889965
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.220494269447218 0.471530670137350 -0.994687849459881
C4_0 C -0.079113745905864 0.457029449276281 -0.970452453967583
C6_0 C -0.267829009304492 0.433142857189332 -1.095343428931067
H2_0 H -0.233541838850780 0.492732702170338 -1.160723486621984
C5_0 C -0.132898689686804 0.415736046824138 -0.980392934290114
H9_0 H -0.015461158696113 0.464119791901819 -1.173745528459625
H10_0 H -0.025463757711843 0.465989005665556 -0.758127894765557
H13_0 H -0.281318185329728 0.430699338869308 -1.350138295802908
H14_0 H -0.361166595476464 0.423401221676524 -0.980486091554478
H11_0 H -0.081413897463887 0.395900012164949 -1.137563546384619
H12_0 H -0.140723600446808 0.402698948096793 -0.748500806262187
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            141
# Energy:          -5878.2472007 kJ/mol
# Relative energy: 2.0252539 kJ/mol
# Density:         1.012290085 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_141
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.930879333287303
_cell_length_b 8.146001688751321
_cell_length_c 10.564891779702027
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 61.243473107875040
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.624362602745873 0.796492165379283 0.178281148074417
C4_0 C -0.664766209833829 0.805760035317398 0.059682065324278
C6_0 C -0.777905416399137 0.724390534699808 0.274638428351679
H2_0 H -0.532057002029267 0.721863879908291 0.159788199212493
C5_0 C -0.836426502377906 0.795278065929582 0.174335685406129
H9_0 H -0.623611040321159 0.916178031987699 -0.008096985838787
H10_0 H -0.627867461498600 0.696959717068108 -0.011190509251122
H13_0 H -0.831830696303001 0.767010620577760 0.387000601896773
H14_0 H -0.778205570057022 0.589020656534537 0.274533100046283
H11_0 H -0.888964820972574 0.916791435267682 0.209414374247191
H12_0 H -0.911781045025447 0.717854482167460 0.150846080144924
H2_1 H -0.626851122840277 1.004275213634671 0.280025319013408
N2_1 N -0.645677202121689 1.112110129558964 0.338400369989157
C4_1 C -0.695742823989421 1.252600555979736 0.280429959061712
C6_1 C -0.794609800913029 1.119877498130834 0.474978073004250
C5_1 C -0.817064755078990 1.296972711737524 0.436355409644856
H9_1 H -0.748640195841495 1.213039479775915 0.214468883257584
H10_1 H -0.605827734517992 1.343397694154193 0.219277814775118
H13_1 H -0.882297565844337 1.035596622411456 0.476128495520001
H14_1 H -0.786644433118081 1.100454780784268 0.574047604778902
H11_1 H -0.931470148854557 1.332997937388201 0.455603993396334
H12_1 H -0.774336555190130 1.388651168028181 0.484215328681971
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            142
# Energy:          -5878.2459074 kJ/mol
# Relative energy: 2.0265472 kJ/mol
# Density:         1.002955359 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_142
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 4.310901709918102
_cell_length_b 9.953349580013516
_cell_length_c 17.624644675629419
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.770306125082429 0.530075776194105 0.930774326103006
C4_0 C 0.688701842702239 0.584956314297980 1.006811687027916
C6_0 C 0.762759756160351 0.391348281085996 0.962175213066061
H2_0 H 0.606496797795835 0.549459109778841 0.888951041601715
C5_0 C 0.786482609132152 0.450122558012561 1.043180337945685
H9_0 H 0.817199773374442 0.675558983620375 1.023319915721249
H10_0 H 0.438268588552390 0.604708003107280 1.013452727335373
H13_0 H 0.951945572540573 0.325787732938222 0.942795525468052
H14_0 H 0.540558693789341 0.339352989169030 0.952201944058650
H11_0 H 1.025371978958098 0.451801257272076 1.064431959869394
H12_0 H 0.634782972894088 0.407806990393310 1.086885196525031
H2_1 H 1.107717620257362 0.583909825357554 0.866272067293449
N2_1 N 1.270639532434270 0.613606776043219 0.826146381492909
C4_1 C 1.167644617457612 0.592511227591790 0.746258863686944
C6_1 C 1.277651056473758 0.761610467444926 0.813515920452527
C5_1 C 1.265324179385626 0.738168423622805 0.726921581705598
H9_1 H 1.288262229735991 0.510768457535312 0.716399792642263
H10_1 H 0.915429164266769 0.576206093926814 0.741224993936283
H13_1 H 1.484238152298608 0.812336187006421 0.836378936275260
H14_1 H 1.069981611704864 0.813718920775069 0.835147501038685
H11_1 H 1.493744736657758 0.744279140562179 0.699883611182108
H12_1 H 1.101162009587131 0.799438018336155 0.694607968877366
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            143
# Energy:          -5878.2418803 kJ/mol
# Relative energy: 2.0305743 kJ/mol
# Density:         1.031823704 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_143
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'A b a 2'
_symmetry_Int_Tables_number 41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/2,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 34.518022986398186
_cell_length_b 9.832018622165146
_cell_length_c 4.331868262044907
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.471340982306655 0.279033260099849 1.124602644578490
C4_0 C -0.432271241581318 0.230517205396417 1.221465707370205
C6_0 C -0.456431653004891 0.421127658139052 1.106272445180341
H2_0 H -0.492820210635048 0.265088891315987 1.289251869083671
C5_0 C -0.414509147154431 0.366171161621392 1.109680699508402
H9_0 H -0.429650152301026 0.216344864860216 1.472993045661686
H10_0 H -0.422487371014540 0.136828381143765 1.106564961253187
H13_0 H -0.463312465414606 0.483127271920018 1.311106582164173
H14_0 H -0.465739037843485 0.477209582624144 0.899981913483935
H11_0 H -0.393799912220514 0.416381344517446 1.263425710898593
H12_0 H -0.401830949226703 0.359121835387590 0.878409246929455
H12_1 H -0.357257554129525 0.127727332111183 0.759925368505931
C5_1 C -0.336156015907644 0.176116212770817 0.606564239649406
C4_1 C -0.294069061857321 0.122882048201836 0.615768370250357
C6_1 C -0.319049304198245 0.314155705999637 0.709674869662723
H11_1 H -0.348015861922020 0.179109886485585 0.372069306067095
N2_1 N -0.279800286361238 0.266240015948984 0.616665286803937
H9_1 H -0.284058423785726 0.061507883213542 0.419616130368357
H10_1 H -0.287508275087541 0.066993878088646 0.830052324346989
H13_1 H -0.329157314222874 0.406036427373439 0.589244028301957
H14_1 H -0.321823855246923 0.330765300104308 0.960395479609006
H2_1 H -0.258207298121966 0.284199326456083 0.777450382422103
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            144
# Energy:          -5878.2388796 kJ/mol
# Relative energy: 2.0335750 kJ/mol
# Density:         1.007231212 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_144
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.561535043900452
_cell_length_b 7.826357141994637
_cell_length_c 11.514521178276357
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 77.423758823060581
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.123126010061349 0.092319381720970 0.247991973031743
C4_0 C -0.238005373301245 0.135747127423677 0.171961172868395
C6_0 C -0.185175699361994 0.239060317386483 0.327558673044262
H2_0 H -0.143297716667185 -0.026204718420442 0.289038174921158
C5_0 C -0.255892823559293 0.316655428809977 0.226900639518123
H9_0 H -0.190065579424187 0.124481323668093 0.075725590458933
H10_0 H -0.350618746993187 0.062301419737450 0.195272997734639
H13_0 H -0.092953046865215 0.313888923629591 0.357716241590243
H14_0 H -0.278494202275828 0.201594839724924 0.405565417277573
H11_0 H -0.174065736900176 0.409118818235468 0.174044187638417
H12_0 H -0.376000472974207 0.372203453523157 0.250445649113340
H2_1 H 0.101088691209495 0.175351800016184 0.166786780468035
N2_1 N 0.184335944778505 0.260745467112340 0.120787715944358
C4_1 C 0.349700965607751 0.197637302450728 0.072441882310967
C6_1 C 0.165983015091167 0.298610669890310 -0.002216842748222
C5_1 C 0.349922212903264 0.295309554114251 -0.044442566432624
H9_1 H 0.356839494414096 0.058178720352768 0.058564832983082
H10_1 H 0.438078403727399 0.234948411931933 0.124090993679484
H13_1 H 0.108397043095278 0.194674977924464 -0.042132951692102
H14_1 H 0.103446235137744 0.418696259143596 -0.011845493618674
H11_1 H 0.399442053782113 0.230468171501676 -0.128507471908108
H12_1 H 0.403090726628270 0.422884025965418 -0.045675380340532
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            145
# Energy:          -5878.2371629 kJ/mol
# Relative energy: 2.0352917 kJ/mol
# Density:         0.985160514 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_145
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 4.355955383048904
_cell_length_b 9.017811893716692
_cell_length_c 10.136559736721923
_cell_angle_alpha 100.250447898614553
_cell_angle_beta 99.971716859626980
_cell_angle_gamma 92.136243990753883
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.076011781944820 0.712968962710868 0.738639032972351
C4_0 C 0.142265286072950 0.791123068977626 0.883934953634083
C6_0 C 0.155463713598450 0.857069989095427 0.695479181820639
H2_0 H 0.224255579098402 0.627669217039641 0.717224939616676
C5_0 C 0.120052826486052 0.944878286509667 0.837020146431466
H9_0 H -0.026992434165634 0.761281115998165 0.945493137370509
H10_0 H 0.379147955917010 0.775755058186442 0.937036974266133
H13_0 H -0.003426545800708 0.880285760491164 0.605774661591895
H14_0 H 0.397241216255761 0.866473147309457 0.677307663330114
H11_0 H -0.111161253764140 0.988647858542211 0.837335192557768
H12_0 H 0.299129768884563 1.034935316514253 0.887786612854249
H2_1 H -0.284779511734002 0.572366187149542 0.712222876436829
N2_1 N -0.456080281709227 0.487331616097620 0.706921223398389
C4_1 C -0.378765803859598 0.387275269012124 0.808382543911398
C6_1 C -0.457117360966729 0.356419130259239 0.593840877464435
C5_1 C -0.488254363684544 0.248246764741557 0.693922604927127
H9_1 H -0.126419621501943 0.391234055684693 0.849986572457925
H10_1 H -0.505736088656074 0.406261170846270 0.894066757975752
H13_1 H -0.232751079072720 0.349885524132662 0.557483138758588
H14_1 H -0.646356366080691 0.350254224853867 0.505651239247712
H11_1 H -0.343848279407982 0.151331096834804 0.690031902636973
H12_1 H -0.731659557693714 0.209097022594968 0.689555332161221
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            146
# Energy:          -5878.2336052 kJ/mol
# Relative energy: 2.0388494 kJ/mol
# Density:         0.9928229952 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_146
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 4_1/a'
_symmetry_Int_Tables_number 88
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -y,x+1/2,z+1/4
4 y+1/2,-x,z+3/4
5 -x,-y+1/2,-z+1/4
6 x+1/2,y,-z+3/4
7 y,-x,-z
8 -y+1/2,x+1/2,-z+1/2
9 x+1/2,y+1/2,z+1/2
10 -x,-y,z
11 -y+1/2,x,z+3/4
12 y,-x+1/2,z+1/4
13 -x+1/2,-y,-z+3/4
14 x,y+1/2,-z+1/4
15 y+1/2,-x+1/2,-z+1/2
16 -y,x,-z
_cell_length_a 26.607934880644756
_cell_length_b 26.607934880644756
_cell_length_c 4.316235949347193
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.647288172488240 0.075256658555518 -1.527901905205438
C4_0 C 0.592848713740965 0.083179007856621 -1.466010502770512
C6_0 C 0.640155289944313 0.019964487946168 -1.498529504649560
H2_0 H 0.671417000810423 0.090606047054870 -1.363698043559221
C5_0 C 0.583093483800770 0.027425849422792 -1.546231404523286
H9_0 H 0.584730352557290 0.091709120949876 -1.220921238465587
H10_0 H 0.574755315184005 0.111895157220793 -1.611179121218525
H13_0 H 0.649215771023706 0.005472752386762 -1.265626638583050
H14_0 H 0.660536620023182 -0.002704442764962 -1.670790470981865
H11_0 H 0.557571019524825 0.006208250633675 -1.396307836599814
H12_0 H 0.571761234121821 0.022208205177933 -1.788024306394303
H2_1 H 0.688095008873579 0.097000685373278 -1.865989874003591
N2_1 N 0.715430628516548 0.107029357721150 -2.026475536856154
C4_1 C 0.762345974116938 0.076740239882156 -1.998734149580395
C6_1 C 0.743771036337005 0.153298003263122 -1.939614363007045
C5_1 C 0.793661578103065 0.125649164660228 -2.007999420384072
H9_1 H 0.765517195379963 0.056886632641791 -1.775175248357713
H10_1 H 0.768195317307529 0.049329523955000 -2.186248053060497
H13_1 H 0.739524342722665 0.163295001962732 -1.692941237089311
H14_1 H 0.735034278338677 0.186528682204520 -2.080965406806988
H11_1 H 0.824031823637533 0.129630356195613 -1.838981389282286
H12_1 H 0.808420316628562 0.134082516376394 -2.239166636396541
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            147
# Energy:          -5878.2277417 kJ/mol
# Relative energy: 2.0447129 kJ/mol
# Density:         1.035311999 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_147
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 17.170195751819527
_cell_length_b 5.321083099896648
_cell_length_c 8.018616463613856
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.316472165344408
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.692214055007989 0.108045366149705 -0.650728000906730
C4_0 C -0.616525028649538 0.168302507268396 -0.566895718732003
C6_0 C -0.659115384520614 -0.132579239365022 -0.715267249244286
H2_0 H -0.736562094244508 0.082954087472984 -0.565015947915002
C5_0 C -0.576489576248699 -0.048656464220190 -0.661885942392781
H9_0 H -0.594885655047500 0.359061617145629 -0.592261182414768
H10_0 H -0.618051883409562 0.141042976053304 -0.430913170859444
H13_0 H -0.668890180449807 -0.162537025164306 -0.849391070199384
H14_0 H -0.679676316168234 -0.300594723745553 -0.648649406268424
H11_0 H -0.540133676512341 0.013989649024112 -0.765681830609488
H12_0 H -0.543131271528780 -0.181864260398142 -0.585837744735962
H2_1 H -0.763237170639146 0.317593848810664 -0.795033083870618
N2_1 N -0.804428180332730 0.411092055628768 -0.866977095625607
C4_1 C -0.836235867913691 0.644576396743542 -0.790682491829128
C6_1 C -0.883656867404906 0.297140249489597 -0.865311733071457
C5_1 C -0.919022162458042 0.562180228291984 -0.843755728525435
H9_1 H -0.829038268566426 0.652284030505282 -0.654014988924677
H10_1 H -0.813462361241347 0.819714828110451 -0.843642624290544
H13_1 H -0.893907874395716 0.176576740941695 -0.755731745363458
H14_1 H -0.899388777734113 0.190773432142183 -0.978131446018424
H11_1 H -0.965887855921779 0.583848554598497 -0.752911994228811
H12_1 H -0.937254229904008 0.645857751401494 -0.962608095673441
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            148
# Energy:          -5878.2182838 kJ/mol
# Relative energy: 2.0541708 kJ/mol
# Density:         1.008063632 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_148
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 17.431030064406052
_cell_length_b 5.321452395986680
_cell_length_c 8.111443949417698
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.653377769964737 0.897058422457281 0.802571183375176
C4_0 C 0.571902705963142 0.855380406896735 0.850893086272535
C6_0 C 0.646730964114765 1.166333106840144 0.850771340565278
H2_0 H 0.694336727466740 0.800449974319124 0.869994882678485
C5_0 C 0.558510845998062 1.142446642170725 0.843105577448404
H9_0 H 0.538934180560137 0.736277940414751 0.765802088113424
H10_0 H 0.565132784029901 0.780488055565965 0.976812519718288
H13_0 H 0.674631386339522 1.299856335436616 0.766755817545023
H14_0 H 0.667143469704426 1.203199350506851 0.977025646549996
H11_0 H 0.535125905988909 1.202464978341085 0.723965833439716
H12_0 H 0.525301646455615 1.229021791380242 0.942546976791707
H2_1 H 0.685396648143043 0.809236099354228 0.573929003899163
N2_1 N 0.699358753599705 0.729544896634395 0.461194068977527
C4_1 C 0.662969965372704 0.479199814990358 0.434818566554985
C6_1 C 0.655674038142369 0.831594797292188 0.317663500326373
C5_1 C 0.641614101015936 0.559854603065216 0.257901633203392
H9_1 H 0.701431375801635 0.317561218020626 0.450164430823339
H10_1 H 0.611730495782299 0.449229526673227 0.512349558048233
H13_1 H 0.689034266862370 0.954929725002207 0.236016186193458
H14_1 H 0.602392338656673 0.928981396674071 0.353300315108993
H11_1 H 0.684434781973962 0.502238734098515 0.166591154628696
H12_1 H 0.584220569664232 0.511147591112104 0.213352940637809
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            149
# Energy:          -5878.2118036 kJ/mol
# Relative energy: 2.0606510 kJ/mol
# Density:         1.01083805 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_149
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 19.520596132089135
_cell_length_b 5.270276732239463
_cell_length_c 17.381594426068517
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 57.056996534262424
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.427817364412391 -0.208384036947022 0.020351376714807
C4_0 C -0.361193619027330 -0.273723885376134 0.034719105497105
C6_0 C -0.432215628747399 0.051230510089854 0.056921857122951
H2_0 H -0.481010786654822 -0.312372545462626 0.060444397423613
C5_0 C -0.346099578752152 0.012536749701382 0.038491243175575
H9_0 H -0.383370383064388 -0.369321048783214 0.100719480112128
H10_0 H -0.311277844049677 -0.387271177619251 -0.020124919320615
H13_0 H -0.479129914749657 0.067303464504202 0.130920827216758
H14_0 H -0.441531701596825 0.205115806525315 0.021119301864300
H11_0 H -0.335149228746728 0.077746438825565 0.090699346211758
H12_0 H -0.298048654402720 0.087480341453586 -0.028383630411699
H2_1 H -0.413848014822432 -0.378454188128559 -0.093303250214252
N2_1 N -0.411940005984172 -0.515975503641475 -0.136842237012501
C4_1 C -0.381489025174925 -0.432563555196348 -0.232029549765160
C6_1 C -0.342760557596644 -0.698500330994666 -0.172631085209724
C5_1 C -0.329418163088405 -0.676814838744479 -0.268566765825685
H9_1 H -0.429174392686105 -0.404810985898945 -0.246665867293051
H10_1 H -0.343485302516608 -0.260005880609094 -0.252790752815652
H13_1 H -0.359312370443263 -0.885084013430515 -0.138984709010721
H14_1 H -0.290629388267046 -0.622803773876730 -0.171510516770979
H11_1 H -0.360360781659218 -0.828172899147910 -0.281530352791222
H12_1 H -0.266615296193879 -0.659012429337774 -0.327670534083415
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            150
# Energy:          -5878.2113342 kJ/mol
# Relative energy: 2.0611204 kJ/mol
# Density:         1.024980806 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_150
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 34.901258009875789
_cell_length_b 5.369774477011464
_cell_length_c 8.125090742764032
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 76.388786174120881
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.096058394536651 0.863646165733440 0.498879926675912
C4_0 C 0.078366374299592 0.633971697531960 0.443811656911833
C6_0 C 0.057680333190225 0.924436891225350 0.618285344858245
H2_0 H 0.118047183702329 0.829337027570165 0.562445332946764
C5_0 C 0.036734860392406 0.728904118522258 0.530858130729541
H9_0 H 0.084802007220208 0.607749065426128 0.305834077816971
H10_0 H 0.086490589603165 0.461693039449989 0.500877734279294
H13_0 H 0.048316060630643 1.119390197244914 0.613449258070611
H14_0 H 0.057200825886562 0.877706403042869 0.750716229479120
H11_0 H 0.020935573457785 0.810301438578055 0.442333033272432
H12_0 H 0.017200333289461 0.597484895215166 0.613311160545500
H2_1 H 0.130710632337417 1.077382703467144 0.321596119335662
N2_1 N 0.151213192898176 1.171888089990340 0.229554554131487
C4_1 C 0.191159699052005 1.056691599675306 0.186325712396397
C6_1 C 0.168009686446623 1.399449031188894 0.290706346373983
C5_1 C 0.209587050986522 1.317098804200235 0.193160456059442
H9_1 H 0.198438838360948 0.955936101248780 0.065127209151056
H10_1 H 0.196661831644055 0.931929866809131 0.286136806931337
H13_1 H 0.156613402473631 1.575568446568541 0.253049756267258
H14_1 H 0.164833317340342 1.402611222960612 0.429008650634894
H11_1 H 0.218584435746415 1.404438845905226 0.068089802426233
H12_1 H 0.233648274403192 1.332946447788223 0.257992155742031
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            151
# Energy:          -5878.1983968 kJ/mol
# Relative energy: 2.0740578 kJ/mol
# Density:         0.9870875218 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_151
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.872377045898849
_cell_length_b 5.277419212480138
_cell_length_c 17.617728528235784
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 68.666254588977566
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.673323528778318 0.628784263441855 0.203555307740459
C4_0 C -0.796521261213143 0.424229155736888 0.232992884904345
C6_0 C -0.745315514578548 0.709991252392121 0.143388116993202
H2_0 H -0.674787578218563 0.759434169212784 0.247810622115789
C5_0 C -0.833144106235100 0.451550380097862 0.153974974343178
H9_0 H -0.749517611655190 0.241899718936067 0.245016357606494
H10_0 H -0.901108569724886 0.478655282101394 0.287559372154589
H13_0 H -0.656600600428702 0.756652887908503 0.082765304849298
H14_0 H -0.830810658521673 0.869525483482486 0.164496442595986
H11_0 H -0.766571970934089 0.314173060163118 0.107111269902246
H12_0 H -0.960306439330029 0.452554889250604 0.159892554957739
H2_1 H -0.456114855636618 0.498301566642562 0.169873799563927
N2_1 N -0.348305389796582 0.397217746122959 0.153070841066237
C4_1 C -0.352992333753084 0.154231087782943 0.110827737240452
C6_1 C -0.216317258512030 0.488562960640792 0.078310431171183
C5_1 C -0.180608885906322 0.210692059668935 0.049927819150369
H9_1 H -0.443146202086349 0.155566523472372 0.081004214515994
H10_1 H -0.372668714885628 -0.015989463880537 0.149062829777373
H13_1 H -0.260904271032291 0.599311929132319 0.037599014948140
H14_1 H -0.120630013088896 0.597872454151859 0.089060141324301
H11_1 H -0.153094563479074 0.168355065200131 -0.014502522210126
H12_1 H -0.087452064599788 0.126424459688442 0.069196669523045
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            152
# Energy:          -5878.1912953 kJ/mol
# Relative energy: 2.0811593 kJ/mol
# Density:         1.013987925 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_152
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.247401220744909
_cell_length_b 17.403852698674072
_cell_length_c 10.403145459378083
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 76.578098950353549
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -1.071927307749927 0.428164463776110 0.223535320239612
C4_0 C -1.031420537221683 0.508040587414197 0.170579632919386
C6_0 C -1.251250379722252 0.458037916721825 0.354347581872687
H2_0 H -1.208329952477124 0.393548363977416 0.176086253875358
C5_0 C -1.122465705866323 0.539647412931089 0.313185319975473
H9_0 H -0.788293790587480 0.521224854460763 0.110667848217371
H10_0 H -1.209487888202055 0.523662199247904 0.113131457500461
H13_0 H -1.180804517925088 0.431884774975600 0.439672433217241
H14_0 H -1.516145811815403 0.453617385911450 0.369181181394557
H11_0 H -0.910571069966892 0.554837945069971 0.351159956947509
H12_0 H -1.296472676419653 0.586989528730086 0.333102015792833
H2_1 H -0.694705606814669 0.364291783061639 0.157515193730287
N2_1 N -0.508488354392187 0.332817953785736 0.098511948876406
C4_1 C -0.557064905965709 0.320286142468596 -0.037518805455431
C6_1 C -0.533041455158356 0.248427021986615 0.123418346359426
C5_1 C -0.480862549156374 0.234029478326174 -0.026696326751658
H9_1 H -0.808608502963007 0.330589408045369 -0.044518154875644
H10_1 H -0.393806834578606 0.353533640421272 -0.115165116597398
H13_1 H -0.774692564850302 0.230187323103909 0.179617293832105
H14_1 H -0.350873600281178 0.225197396466359 0.172674855711582
H11_1 H -0.641691900272071 0.192825540731109 -0.058752734164812
H12_1 H -0.229721364348441 0.219591533398533 -0.074275225506305
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            153
# Energy:          -5878.1849164 kJ/mol
# Relative energy: 2.0875382 kJ/mol
# Density:         1.006324617 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_153
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 5.441888622141393
_cell_length_b 8.097428783585938
_cell_length_c 8.718519530556264
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 78.788395847189079
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.049082030957161 0.558472104113555 -0.389015003420290
C4_0 C 0.137361514458704 0.570340469414388 -0.284579767847919
C6_0 C -0.183411492373224 0.705160323718461 -0.309733455957395
H2_0 H -0.149887766565155 0.449155777353627 -0.376408572794779
C5_0 C 0.054527600297829 0.750581725555509 -0.246994610606383
H9_0 H 0.092443140068769 0.489762147645604 -0.180813577204586
H10_0 H 0.332651467842596 0.547906823964019 -0.341970687895518
H13_0 H -0.342264235154183 0.672630498730443 -0.215454220489202
H14_0 H -0.248022249222132 0.794022142707714 -0.388557730517108
H11_0 H 0.031172288566454 0.790849026365370 -0.125201452711734
H12_0 H 0.171534938742452 0.839555006635601 -0.322926075204575
H2_1 H 0.144420221276960 0.653308479313836 -0.589278631562628
N2_1 N 0.272611017966719 0.716636608859372 -0.672046405935053
C4_1 C 0.535260932947936 0.657430752678562 -0.684398710394214
C6_1 C 0.278899305307993 0.666313810244549 -0.837266390767874
C5_1 C 0.567957079325443 0.658274977806391 -0.864430334286186
H9_1 H 0.656751497069860 0.739067798229663 -0.631507938215329
H10_1 H 0.546836771158280 0.532094885769794 -0.637027096858923
H13_1 H 0.195621414351969 0.756212998737915 -0.906617828186827
H14_1 H 0.193180576471118 0.544764538586115 -0.848525702485389
H11_1 H 0.656815675875771 0.771707146925366 -0.916925194951654
H12_1 H 0.660047781582618 0.551458605644143 -0.927979800614368
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            154
# Energy:          -5878.1815198 kJ/mol
# Relative energy: 2.0909348 kJ/mol
# Density:         1.006198603 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_154
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.198849066390682
_cell_length_b 8.195337700528993
_cell_length_c 9.048930251562794
_cell_angle_alpha 78.863950906635750
_cell_angle_beta 91.550986413792884
_cell_angle_gamma 85.740557823346577
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.446046197259489 0.151776579240180 0.279266286385787
C4_0 C 0.532825169291816 0.307641482799800 0.188319266138319
C6_0 C 0.273237290892528 0.133242520981704 0.150511804881854
H2_0 H 0.588058240676833 0.055537531548208 0.315196527675117
C5_0 C 0.290381074441833 0.320216734562154 0.082947575780999
H9_0 H 0.555245010308834 0.408647597091325 0.250620303210343
H10_0 H 0.712206736974740 0.287665635914442 0.129522920685479
H13_0 H 0.083080823237646 0.090735470995591 0.182135352122387
H14_0 H 0.361906242969575 0.051951366210088 0.078383089642277
H11_0 H 0.130688257181829 0.399106241924664 0.115349271615303
H12_0 H 0.314435424744512 0.355573841333556 -0.038361360877639
H2_1 H 0.291431225143779 0.157118056298828 0.476756893636939
N2_1 N 0.210732204824755 0.155633705195338 0.580591874014078
C4_1 C -0.067736393568791 0.216708805922978 0.570273880544231
C6_1 C 0.273073499986695 0.296914229353341 0.653380089023439
C5_1 C -0.013655370913438 0.320693328495467 0.691539492263222
H9_1 H -0.127495029355387 0.296443742007105 0.460247835444041
H10_1 H -0.201759932169980 0.118859363065163 0.595091260016048
H13_1 H 0.334139883295220 0.405254800000822 0.573336412198225
H14_1 H 0.417863272206314 0.264170669326659 0.747323229764663
H11_1 H -0.103616383666269 0.448413682836288 0.673872982582530
H12_1 H -0.051402292460093 0.255049637568520 0.805427215060985
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            155
# Energy:          -5878.1805441 kJ/mol
# Relative energy: 2.0919105 kJ/mol
# Density:         0.9868630246 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_155
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 19.802632353265750
_cell_length_b 4.368176677200637
_cell_length_c 18.085090349770173
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.709595062504960
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.104620592716938 0.024846435362786 0.003943773855816
C4_0 C -0.157043390112597 -0.012548710755886 0.052576679905809
C6_0 C -0.048848807992970 -0.028823911850377 0.070301032685031
H2_0 H -0.106994140528961 -0.139489210178284 -0.037937895027333
C5_0 C -0.100375199666994 0.040726169615000 0.122664991342376
H9_0 H -0.199791818554049 0.151931975646833 0.041705644516331
H10_0 H -0.178654545925214 -0.246019330332449 0.050893740813763
H13_0 H -0.003970382800191 0.121762759846004 0.073845940299358
H14_0 H -0.031021318183933 -0.268424596459063 0.074731013197364
H11_0 H -0.097944805541656 0.279739680846044 0.141388035155538
H12_0 H -0.099747984983795 -0.109222403470253 0.171286777308213
H2_1 H -0.107494571055677 0.357357495569917 -0.066339633905365
N2_1 N -0.118837650338326 0.523838701309779 -0.107905809663693
C4_1 C -0.095074737614574 0.456358747650636 -0.179674947818634
C6_1 C -0.191554015642163 0.513451627550570 -0.148210969937652
C5_1 C -0.166579999236255 0.551264801863670 -0.223676817811603
H9_1 H -0.084102553428593 0.211409373012215 -0.186613437758067
H10_1 H -0.050423950870228 0.590518373417932 -0.189051530116689
H13_1 H -0.216410115900060 0.290067295848466 -0.143503637849277
H14_1 H -0.224731401941521 0.693897726122630 -0.131991274464373
H11_1 H -0.190339036489547 0.406521117688223 -0.270788234430879
H12_1 H -0.167930418609910 0.789984106054392 -0.242408166949774
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            156
# Energy:          -5878.1788735 kJ/mol
# Relative energy: 2.0935811 kJ/mol
# Density:         0.9829524352 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_156
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 24.212500551084116
_cell_length_b 4.372470660166614
_cell_length_c 19.820684465417798
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 132.654961061692177
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.142059176501628 0.221208391735411 0.510027912636973
C4_0 C 0.070219533150858 0.305404374174169 0.416727665136698
C6_0 C 0.103249384489002 0.218100801207915 0.544468943524507
H2_0 H 0.184073418281086 0.385993202105905 0.541785011337233
C5_0 C 0.026795336362726 0.203572335060114 0.444509790935328
H9_0 H 0.065177597207923 0.552994650711124 0.402820145625921
H10_0 H 0.058817857743965 0.181839410898735 0.360043442418895
H13_0 H 0.110872850439045 0.431984411052807 0.579567143686113
H14_0 H 0.118202922875788 0.024810427741466 0.589709602582353
H11_0 H -0.018069789728737 0.353361869040005 0.425666161082842
H12_0 H 0.005156581836677 -0.030119035783220 0.422559791281254
H2_1 H 0.212103236959415 -0.116384418170357 0.567010931835783
N2_1 N 0.253592357565238 -0.280543020734329 0.607616759901070
C4_1 C 0.320837172165806 -0.233839404428521 0.619666921686291
C6_1 C 0.300929243755806 -0.237927933259895 0.708013742808213
C5_1 C 0.371634082758962 -0.299293455205042 0.723297343860271
H9_1 H 0.326217282103042 0.003701939736246 0.606079633326937
H10_1 H 0.324923188955024 -0.388488282233643 0.579555923887895
H13_1 H 0.299541380311990 -0.002032357160911 0.726740368174501
H14_1 H 0.288694922704651 -0.396658693890712 0.739479996168783
H11_1 H 0.420418123713314 -0.150949247266014 0.771354046761707
H12_1 H 0.389579573068018 -0.538816693867919 0.740445647182574
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            157
# Energy:          -5878.1629722 kJ/mol
# Relative energy: 2.1094824 kJ/mol
# Density:         1.031832708 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_157
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 4.331781093371191
_cell_length_b 9.854335108311293
_cell_length_c 34.440244703805185
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.967283496235099 0.731829214944920 0.279889030691338
C4_0 C 1.063471135041807 0.682028523119031 0.318934728709147
C6_0 C 0.983560526221903 0.874476140654187 0.294428921107000
H2_0 H 1.124214662519807 0.712436027900641 0.257910295853516
C5_0 C 0.971061541080691 0.820557149832016 0.336500297517827
H9_0 H 0.939827608386968 0.591505941704281 0.329249325933817
H10_0 H 1.313934497255228 0.663184612797877 0.320957987818177
H13_0 H 0.796299908716416 0.941274766433959 0.284568167638369
H14_0 H 1.205464722059550 0.924124796957197 0.287879127155597
H11_0 H 0.736130034590684 0.819973402735207 0.348306478859180
H12_0 H 1.127355084062577 0.866303871867872 0.357765711516647
H11_1 H 1.330049019481755 0.612617368767837 0.390988726492247
C5_1 C 1.486991825802431 0.618883085487448 0.415812794363018
C4_1 C 1.356355313016338 0.578853433493989 0.456010410816309
C6_1 C 1.541871106132434 0.761097790766821 0.433485584213774
H12_1 H 1.701908471674209 0.565841726941156 0.408653898080992
N2_1 N 1.497056253339163 0.703567729726090 0.473105417647158
H9_1 H 1.102074576046512 0.579930101137281 0.457011474148525
H10_1 H 1.437332475131101 0.483273001075836 0.468843392391060
H13_1 H 1.362200289202166 0.834579683662576 0.425004709767577
H14_1 H 1.768894641565154 0.808125224050885 0.428733875792905
H2_1 H 1.344588022137892 0.756924997691641 0.490538311605218
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            158
# Energy:          -5878.1600911 kJ/mol
# Relative energy: 2.1123635 kJ/mol
# Density:         0.999347998 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_158
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 9.634690002022289
_cell_length_b 5.249159635632791
_cell_length_c 15.007041331713754
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.217032162208395 0.497263423855758 0.466921360568822
C4_0 C -0.260300152520669 0.596371656147088 0.378326746423821
C6_0 C -0.188453873295401 0.244087261351164 0.426070324328138
H2_0 H -0.131600630309275 0.584276824398759 0.496252100757875
C5_0 C -0.282617314230605 0.319021861652232 0.346972012023971
H9_0 H -0.350620758179741 0.724144345066768 0.379307487461886
H10_0 H -0.175506181072260 0.691164582044176 0.341408147421479
H13_0 H -0.218553920465786 0.079245020647544 0.466736152474759
H14_0 H -0.079107877674532 0.219906758168362 0.405542793587858
H11_0 H -0.390043116905074 0.256278889544545 0.356771281989428
H12_0 H -0.248575472193959 0.267959799011841 0.279777266302017
H2_1 H -0.381907437360971 0.411655434177425 0.537483428994581
N2_1 N -0.468612386723826 0.327499256816723 0.566121667567327
C4_1 C -0.444641864575124 0.066327183152291 0.601662548482064
C6_1 C -0.505104247734397 0.418553266825629 0.657138558012474
C5_1 C -0.526753134341375 0.138972938514113 0.686393842993247
H9_1 H -0.334460777829739 0.026032819177937 0.616084474988797
H10_1 H -0.485205873691952 -0.088318843822564 0.559858286859146
H13_1 H -0.418102050108065 0.511296893874838 0.692286998419816
H14_1 H -0.595566163399934 0.545871546174977 0.659720689587239
H11_1 H -0.483769852123692 0.080672935432103 0.750747204440783
H12_1 H -0.635885614130522 0.081032166121653 0.682993705814472
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            159
# Energy:          -5878.1568878 kJ/mol
# Relative energy: 2.1155668 kJ/mol
# Density:         1.019364587 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_159
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.512291033632280
_cell_length_b 10.639286043917529
_cell_length_c 8.223456313469521
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.469536921263128
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.619444071674597 0.802630029395487 -0.880758752429887
C4_0 C -0.675604780630924 0.921469295263980 -0.960712585346426
C6_0 C -0.775933864225803 0.785278990849590 -0.808479148176845
H2_0 H -0.530806276855986 0.817528360234716 -0.792070566288132
C5_0 C -0.846632238352034 0.888886945426013 -0.921112914499446
H9_0 H -0.631495460522843 1.006700819158508 -0.898185177888022
H10_0 H -0.649324172658224 0.928960894414699 -1.090126540262305
H13_0 H -0.775414249341001 0.809941722328175 -0.678435925948826
H14_0 H -0.825322449690449 0.690182589550298 -0.823654255531737
H11_0 H -0.913836491140629 0.962841880889053 -0.863048176014800
H12_0 H -0.916440804079167 0.852111428509574 -1.025486127768973
H2_1 H -0.482879689911102 0.703877069372106 -1.021406985590136
N2_1 N -0.396546176424601 0.669501032291755 -1.094845608593974
C4_1 C -0.312563769515708 0.555991018375976 -1.029697288581054
C6_1 C -0.246732217105050 0.741962183475713 -1.083132903438869
C5_1 C -0.154685777343856 0.616863857590863 -1.072428825585793
H9_1 H -0.346034335260897 0.467103728564806 -1.089705870202676
H10_1 H -0.322755688917258 0.543905098540851 -0.897302776441913
H13_1 H -0.226705278143312 0.803783489503230 -1.187430329858659
H14_1 H -0.232819153639913 0.797999488633445 -0.970536551772175
H11_1 H -0.115244597203918 0.586220887911662 -1.191190839870845
H12_1 H -0.056498341347052 0.610465595374238 -0.982471710995921
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            160
# Energy:          -5878.1487047 kJ/mol
# Relative energy: 2.1237499 kJ/mol
# Density:         0.9902461568 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_160
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b a 2'
_symmetry_Int_Tables_number 32
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
_cell_length_a 20.298885331233546
_cell_length_b 8.644100815160984
_cell_length_c 4.365200261770933
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.601995988906859 0.915366606120738 0.288749743672089
C4_0 C -0.638377852658719 0.771928428266756 0.204283432761640
C6_0 C -0.538910600741777 0.827278909066688 0.294348426604790
H2_0 H -0.604205130526673 1.001841172728955 0.124051147835983
C5_0 C -0.578387345477433 0.674479906116872 0.306905354559243
H9_0 H -0.685014077939666 0.754794981634499 0.328075237260434
H10_0 H -0.648131986388061 0.762498657438769 -0.043620389634493
H13_0 H -0.506965023324481 0.854064883194981 0.490260780005793
H14_0 H -0.509676342134964 0.839245234652068 0.082820020787304
H11_0 H -0.583591415515445 0.629776300053874 0.540499796685423
H12_0 H -0.562533928111880 0.580358909601152 0.156120357396448
H2_1 H -0.616762135686440 1.054546417329773 0.622982685666851
N2_1 N -0.625312048535954 1.138637927748114 0.788846361803848
C4_1 C -0.695846474345708 1.184377293912946 0.812428453142589
C6_1 C -0.607690238235097 1.298604009039370 0.691801948061902
C5_1 C -0.675398017618565 1.356581983880363 0.806816563829729
H9_1 H -0.721191186287939 1.141518728124043 1.018225057730276
H10_1 H -0.725170770875007 1.151164646021190 0.609888810336631
H13_1 H -0.563454346053872 1.346192982075063 0.802987530360839
H14_1 H -0.601883794510654 1.310339828382691 0.441831283064882
H11_1 H -0.673155064114544 1.408229200719046 1.035825371430897
H12_1 H -0.703138494186790 1.433553788848364 0.655302418436904
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            161
# Energy:          -5878.1476554 kJ/mol
# Relative energy: 2.1247992 kJ/mol
# Density:         1.016066575 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_161
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 10.189288804904049
_cell_length_b 4.220031883217439
_cell_length_c 19.964158732186771
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 60.409178427986888
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -1.755121152991840 0.020060677513573 0.822647793930831
C4_0 C -1.662276348737342 0.137176545736094 0.742046548680492
C6_0 C -1.890918851225328 0.009576690688494 0.812962807256235
H2_0 H -1.762590534264233 0.178959378652404 0.863944051478149
C5_0 C -1.787728339402280 0.031245224637367 0.724709307499978
H9_0 H -1.645922782299918 0.396043125164334 0.738654996774678
H10_0 H -1.551499448181178 0.022898236593691 0.709241388814141
H13_0 H -1.964428313376496 0.218801382336659 0.836792967958715
H14_0 H -1.960726562187908 -0.204291262487641 0.836238033674011
H11_0 H -1.820868634217343 0.198212710202499 0.693823009297058
H12_0 H -1.765061022907249 -0.200319183004788 0.696247569247323
H2_1 H -1.725474724359360 -0.322982127869084 0.880359593257653
N2_1 N -1.737730613494726 -0.472521133823966 0.924292776615538
C4_1 C -1.834452226210584 -0.330671038397897 1.002128668055476
C6_1 C -1.606383595686783 -0.474636900767162 0.937835165702848
C5_1 C -1.714536186658984 -0.421493468143292 1.024794514371717
H9_1 H -1.848047424320077 -0.072406420582417 1.000021778446148
H10_1 H -1.946741316911604 -0.438466921747799 1.035231547754587
H13_1 H -1.528148490260060 -0.274587389215934 0.910489147930848
H14_1 H -1.540511409494390 -0.695356143182928 0.920861099850737
H11_1 H -1.682602280926072 -0.239727225825464 1.053174689535886
H12_1 H -1.741711537658993 -0.641157952890079 1.058364546492974
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            162
# Energy:          -5878.1440195 kJ/mol
# Relative energy: 2.1284351 kJ/mol
# Density:         0.9829670612 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_162
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.333440754919269
_cell_length_b 14.301202445843201
_cell_length_c 12.509284143248921
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 84.454337353456523
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.975292393452352 0.613383885890840 0.606952146460693
C4_0 C -0.996964861042114 0.621871499919192 0.489118283216714
C6_0 C -1.031443557705475 0.715706337939786 0.619586507520916
H2_0 H -1.147399983094744 0.572065691963674 0.646269568940667
C5_0 C -0.942815236445930 0.728356361090760 0.497726457405494
H9_0 H -0.826249024412840 0.580729590136585 0.438397024613864
H10_0 H -1.230283362477096 0.605377441035137 0.466235257837671
H13_0 H -0.887728709913296 0.750998540121390 0.675181898226414
H14_0 H -1.276778081301166 0.732970939676598 0.643067715216958
H11_0 H -0.698667162053336 0.747573248207547 0.479106697333318
H12_0 H -1.087447347189694 0.774708066935620 0.453858761662052
H2_1 H -0.657094008570796 0.550974597453027 0.674585151095400
N2_1 N -0.511425820833813 0.516683962935949 0.723202518942729
C4_1 C -0.546364848659770 0.550135002123716 0.836498274243978
C6_1 C -0.623635242955478 0.422301648169831 0.759340137165528
C5_1 C -0.562785383153631 0.447567341462503 0.875636568289029
H9_1 H -0.764433335819642 0.588541504409873 0.857790017071511
H10_1 H -0.352906768820904 0.593262823115637 0.859346649474924
H13_1 H -0.871779730505386 0.411483705606903 0.750487780980976
H14_1 H -0.492130073274965 0.363497149450722 0.720910051157216
H11_1 H -0.743452675178215 0.429871452422909 0.939690138068356
H12_1 H -0.339460376320391 0.421383125249708 0.897277088254613
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            163
# Energy:          -5878.1421601 kJ/mol
# Relative energy: 2.1302945 kJ/mol
# Density:         1.000872568 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_163
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.288063545470099
_cell_length_b 9.381581981365215
_cell_length_c 10.130365397969003
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 59.147230551135330
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.982968661126150 0.278995667809705 -0.776812018149227
C4_0 C -0.820835044744005 0.215678206200173 -0.808700450771237
C6_0 C -0.890880137331106 0.403916523465483 -0.876411764997813
H2_0 H -1.057537056411056 0.303630379169785 -0.661019493989115
C5_0 C -0.724528335601895 0.319845131337835 -0.944520866863977
H9_0 H -0.796498883886984 0.234548339091658 -0.714550545511618
H10_0 H -0.807254922183230 0.101039717797063 -0.834696664286218
H13_0 H -0.894449258244632 0.499196716163196 -0.811403864941332
H14_0 H -0.932086335394938 0.434600854251289 -0.956686179154100
H11_0 H -0.616157054818916 0.374986711667420 -0.952960049230528
H12_0 H -0.686800841844359 0.271262782558400 -1.056033111921606
H2_1 H -1.106759124458657 0.213183920141482 -0.878249310579115
N2_1 N -1.170531988802896 0.183629011106104 -0.933261650003583
C4_1 C -1.330065195296763 0.261327789570248 -0.884549792153784
C6_1 C -1.266570661806202 0.048262973910876 -0.876207163847114
C5_1 C -1.411265007432696 0.117893911139406 -0.886264712786753
H9_1 H -1.321315456784695 0.345430402841565 -0.963907930931127
H10_1 H -1.387754263403239 0.306581406011841 -0.767594563814623
H13_1 H -1.203919300650153 -0.045920724304641 -0.946835806741451
H14_1 H -1.304639608343761 0.024576950034072 -0.755933057019030
H11_1 H -1.401506080908855 0.098362793412993 -0.997290527999882
H12_1 H -1.539529695655228 0.096429667679902 -0.793317954088937
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            164
# Energy:          -5878.1382021 kJ/mol
# Relative energy: 2.1342525 kJ/mol
# Density:         0.9737713071 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_164
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 4.406108969137678
_cell_length_b 9.902738619234656
_cell_length_c 17.851381379832098
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.500865424117158 0.939332832059353 0.349791909648933
C4_0 C 0.456335608517652 1.031098418616113 0.414962339168588
C6_0 C 0.465924820121421 0.820429294493715 0.400048704621126
H2_0 H 0.335121245128495 0.945240127665165 0.308426299748880
C5_0 C 0.530788202473893 0.912331471963853 0.468085882858720
H9_0 H 0.606876262528959 1.119573261586830 0.416135335793369
H10_0 H 0.219606743999215 1.065866146681407 0.421080601190551
H13_0 H 0.624046394419961 0.736792658913601 0.388925170631131
H14_0 H 0.232993367437214 0.779652068886424 0.400769534731786
H11_0 H 0.770199354199837 0.910764531782702 0.484720983318647
H12_0 H 0.388677546100198 0.899426801322174 0.517818951270105
H2_1 H 0.837553462802829 0.928317132669957 0.282334685624487
N2_1 N 1.002227473003436 0.918560670617903 0.240961300708055
C4_1 C 0.924811492254851 0.988802861180593 0.169845826909109
C6_1 C 1.000290814749965 0.786108628009584 0.201219220732412
C5_1 C 1.021587245300862 0.861672138619456 0.125568056442658
H9_1 H 0.680362725346149 1.010905555480612 0.164290471720565
H10_1 H 1.051956846293512 1.082625169729050 0.159776823404146
H13_1 H 0.785192619706696 0.730274501102882 0.207512029189933
H14_1 H 1.187887310522469 0.718010186117536 0.216054949901919
H11_1 H 0.872922595941123 0.827889065056345 0.080141613064736
H12_1 H 1.254999102929023 0.868448203078233 0.104607480776642
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            165
# Energy:          -5878.1346582 kJ/mol
# Relative energy: 2.1377964 kJ/mol
# Density:         0.977701194 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_165
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 9.919526556847519
_cell_length_b 17.694638895282470
_cell_length_c 4.419779035172537
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.691307880049607 0.849198860340149 0.100392026840345
C4_0 C 0.780947167890412 0.915391985159190 0.153468743887449
C6_0 C 0.571178005368624 0.899297009143259 0.123496398470413
H2_0 H 0.694669325904582 0.807683708490907 0.267034759844175
C5_0 C 0.662982535634546 0.968498242664929 0.069628614546520
H9_0 H 0.811704352954134 0.921459114425826 0.392240552536624
H10_0 H 0.871685109869068 0.917161177845327 0.010941028789719
H13_0 H 0.525781193238281 0.899638724410381 0.351452952400366
H14_0 H 0.491354853152230 0.887789514944242 -0.042792070240794
H11_0 H 0.646575827001905 1.018272328365872 0.211693911464481
H12_0 H 0.665581431542661 0.985812654187700 -0.168378110506066
H2_1 H 0.679294471773872 0.781147805915651 -0.234554449018181
N2_1 N 0.666164032446270 0.740501261836726 -0.401869601745322
C4_1 C 0.532513255270462 0.701955191593420 -0.399318422593193
C6_1 C 0.734172520418397 0.667352505469989 -0.338065542258122
C5_1 C 0.605008968484822 0.625134533830354 -0.436983304442392
H9_1 H 0.479149071800981 0.706617686066091 -0.181114742030143
H10_1 H 0.463200554625762 0.719629494320703 -0.579976591526688
H13_1 H 0.757202089392186 0.659199111597486 -0.095814894349777
H14_1 H 0.826570826170274 0.657289702011668 -0.469383652365040
H11_1 H 0.570903838571607 0.578008946285285 -0.295791941058504
H12_1 H 0.609179874982444 0.606521486337509 -0.673308409945869
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            166
# Energy:          -5878.1295357 kJ/mol
# Relative energy: 2.1429189 kJ/mol
# Density:         0.9941781189 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_166
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 8.002214923211893
_cell_length_b 11.522163286868524
_cell_length_c 16.548586713758731
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.697903340124083 0.135590489538003 0.079603280045915
C4_0 C 0.752945710651328 0.141014269651217 0.165435240053410
C6_0 C 0.724512510291817 0.007648935486854 0.079565384230386
H2_0 H 0.770548556284815 0.180774567825468 0.038264587065723
C5_0 C 0.720721051553221 0.009175306845173 0.172944741734801
H9_0 H 0.886258974471828 0.162906491358328 0.172681439790231
H10_0 H 0.678965569910909 0.199384642950669 0.203899050327173
H13_0 H 0.848085585267318 -0.018153113175755 0.056089286006621
H14_0 H 0.628505176083822 -0.042892556334979 0.047690101448653
H11_0 H 0.813838907912228 -0.042996639980182 0.204952517000869
H12_0 H 0.596261607890082 -0.010142290647111 0.197038659465214
H2_1 H 0.476968252083979 0.206298871156085 0.064110375413246
N2_1 N 0.365269544338271 0.252013494601124 0.061874456074680
C4_1 C 0.350188711216457 0.345357571170652 0.123822619424601
C6_1 C 0.219359605203061 0.191113913475915 0.098601177373401
C5_1 C 0.169248452776088 0.305604823017115 0.140755306508616
H9_1 H 0.432859779674852 0.331927099307935 0.176472074188466
H10_1 H 0.369252524063331 0.433974657587546 0.101179896487274
H13_1 H 0.255843516114443 0.122911276078606 0.141993744963513
H14_1 H 0.130410038527176 0.154530055720854 0.054903283353756
H11_1 H 0.128636757433349 0.301370753710670 0.203793316015590
H12_1 H 0.077521257761931 0.354425070449128 0.105306152838065
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            167
# Energy:          -5878.1252371 kJ/mol
# Relative energy: 2.1472175 kJ/mol
# Density:         0.9821475275 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_167
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.392973077387362
_cell_length_b 10.491965724746697
_cell_length_c 16.755113717110827
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.049263469809645
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.971466686712481 0.608743093133899 -0.335240549850997
C4_0 C -0.965902415268534 0.648053627113673 -0.249905047676722
C6_0 C -1.052992442924983 0.476494962637574 -0.311159471519228
H2_0 H -1.137109962268613 0.653986905360899 -0.369490627007346
C5_0 C -0.947271506159699 0.506309904658148 -0.225108917632119
H9_0 H -0.774470605656093 0.710381741708690 -0.233520228014520
H10_0 H -1.179191301203259 0.693719227929137 -0.230142996645260
H13_0 H -0.931626418928168 0.401033111420695 -0.343577504895222
H14_0 H -1.299623086392819 0.457316310857245 -0.314816998191336
H11_0 H -0.713335789146426 0.474790338711348 -0.213725480580976
H12_0 H -1.093112394619463 0.474447271092857 -0.176073489539879
H2_1 H -0.638351299398997 0.671572000218273 -0.397791037744277
N2_1 N -0.469350055966380 0.711854697202042 -0.433145424138302
C4_1 C -0.466114782596078 0.663920621288413 -0.516762007655215
C6_1 C -0.535985536656741 0.842868445015109 -0.462448385171070
C5_1 C -0.431845734749540 0.802471064326531 -0.546916233935564
H9_1 H -0.683640475077143 0.620508466639958 -0.535234643691604
H10_1 H -0.281772449944911 0.596462279132345 -0.530287211037124
H13_1 H -0.780291603535881 0.867325514540512 -0.460308246019552
H14_1 H -0.406702630000240 0.918910370790646 -0.432636814462719
H11_1 H -0.573383428268238 0.831714908165965 -0.597495018485330
H12_1 H -0.194576306822700 0.828287483916145 -0.559022381201281
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            168
# Energy:          -5878.1231338 kJ/mol
# Relative energy: 2.1493208 kJ/mol
# Density:         1.006601775 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_168
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 20.582330007512798
_cell_length_b 4.245394340527321
_cell_length_c 20.199209658617971
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 58.629266621848863
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.851293331835129 0.759381130487621 0.939072945276263
C4_0 C -0.909611484259456 0.730458165589805 0.916834951033046
C6_0 C -0.790431500784297 0.685039974661150 0.857920416429544
H2_0 H -0.857338470160488 0.596132308837625 0.980226273640683
C5_0 C -0.846134431117878 0.766276202928375 0.830759640034511
H9_0 H -0.936847727299674 0.496387537592337 0.929642920803946
H10_0 H -0.954480813261322 0.910756525669064 0.941744301422970
H13_0 H -0.774135408110303 0.434224788227308 0.849196283786080
H14_0 H -0.738576571112247 0.828381698001263 0.835082814849075
H11_0 H -0.847520646567170 0.608750947341798 0.788625995208206
H12_0 H -0.839969153027232 1.009706015800436 0.810280280545440
H2_1 H -0.864691073912279 1.099108181208004 1.009430430226498
N2_1 N -0.874706426882091 1.259777623372516 1.052479457481228
C4_1 C -0.946291846079906 1.201426461227792 1.128022850636116
C6_1 C -0.829332545291869 1.196645457225248 1.089381873839660
C5_1 C -0.901923950336481 1.241138476242466 1.170024013202338
H9_1 H -0.992368390549518 1.369635780958201 1.142285585944436
H10_1 H -0.968611028013664 0.960346697085233 1.133413591169578
H13_1 H -0.781909840114729 1.360194056490456 1.072785404553699
H14_1 H -0.807269423794294 0.953792610836714 1.079851156793594
H11_1 H -0.906855908501899 1.479646366798165 1.192999643786952
H12_1 H -0.912697366099184 1.069986399549829 1.215146738943466
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            169
# Energy:          -5878.1227288 kJ/mol
# Relative energy: 2.1497258 kJ/mol
# Density:         0.9878957046 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_169
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 17.599959054486948
_cell_length_b 5.290404205380429
_cell_length_c 17.581616641299952
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 110.283044445140362
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.203686334929876 0.678934601859717 0.164771804148745
C4_0 C -0.233834644164985 0.468674304152087 0.105503489445881
C6_0 C -0.150238659530527 0.767072863782623 0.120542542802883
H2_0 H -0.249030626341339 0.802387479644053 0.166041218521817
C5_0 C -0.160397373915249 0.507434229512133 0.077720088073458
H9_0 H -0.240072874807542 0.285895377474938 0.132507794782070
H10_0 H -0.291794659652722 0.512486871281695 0.057063823627340
H13_0 H -0.088890436897901 0.822425071633305 0.159696054192792
H14_0 H -0.176440280881062 0.922647290339872 0.077739494722248
H11_0 H -0.110513091662085 0.378020916699513 0.108024530562395
H12_0 H -0.171605449806605 0.506622677360475 0.012457306600077
H2_1 H -0.163751732928312 0.534366358144613 0.272754950935782
N2_1 N -0.148465820330884 0.423565759833585 0.324709367354927
C4_1 C -0.073765441720074 0.498662459061407 0.392317905289892
C6_1 C -0.109566324012056 0.178397841797105 0.317909273280690
C5_1 C -0.049831276936235 0.216632083879666 0.405262128754281
H9_1 H -0.083980862043725 0.601803444413341 0.442105642342960
H10_1 H -0.030918080713246 0.608089307849511 0.371938588765211
H13_1 H -0.149921775986101 0.013457888750609 0.304854450008886
H14_1 H -0.078429308913522 0.183809297490031 0.273080474144152
H11_1 H -0.071427682715154 0.127973650338784 0.450322928760362
H12_1 H 0.013719277431170 0.165947529099486 0.418391423347946
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            170
# Energy:          -5878.1159540 kJ/mol
# Relative energy: 2.1565005 kJ/mol
# Density:         1.041470832 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_170
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.323863090945799
_cell_length_b 7.338671211998220
_cell_length_c 18.659238095119942
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.403868714104306
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.520258059191147 0.332257429203212 -0.641526739861898
C4_0 C -0.650132914113771 0.269543363459637 -0.573481135993041
C6_0 C -0.291146960212028 0.373337717548070 -0.601423193722061
H2_0 H -0.599609519194770 0.443823838416078 -0.665926574730318
C5_0 C -0.391324400017122 0.247994691124370 -0.540166401085603
H9_0 H -0.764681113920819 0.376648762372478 -0.546266648130987
H10_0 H -0.766615664939142 0.147138121387573 -0.578336814191347
H13_0 H -0.279207829018997 0.516648202178786 -0.584021373611187
H14_0 H -0.112743599835275 0.336376305471125 -0.629413924904284
H11_0 H -0.372905222857904 0.295816137064956 -0.485131860359686
H12_0 H -0.318145890794916 0.108752186297068 -0.544987286155516
H2_1 H -0.370129457114455 0.197419536483889 -0.735096927168719
N2_1 N -0.281233309189641 0.178819097920594 -0.784847289068397
C4_1 C -0.319871022017607 0.336576066123721 -0.833850033916896
C6_1 C -0.005575529100406 0.219334547536708 -0.786684112678886
C5_1 C -0.035440029850908 0.336486044060004 -0.854515052613981
H9_1 H -0.450876556128880 0.310078260949759 -0.876470736162605
H10_1 H -0.380550025582890 0.461583318316079 -0.805521682099160
H13_1 H 0.116626467099704 0.099123822779839 -0.791294409645126
H14_1 H 0.053187657449678 0.301405080704820 -0.741032982529911
H11_1 H 0.009961616819916 0.261705433800460 -0.904338076822216
H12_1 H 0.061175299921707 0.468112005103217 -0.856404341080514
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            171
# Energy:          -5878.0973373 kJ/mol
# Relative energy: 2.1751173 kJ/mol
# Density:         0.9784864095 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_171
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.003243075591252
_cell_length_b 4.413465305311737
_cell_length_c 19.874997579512343
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.032393401985132
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.006139988322497 0.965443583542326 0.896042516315176
C4_0 C 0.142131569901326 1.001497089750756 0.951409942751762
C6_0 C 0.102807502388666 0.992678997324242 0.843412349795412
H2_0 H -0.074648942772558 1.134346248918334 0.894536401434274
C5_0 C 0.243175766656710 0.920706681121324 0.899241696644660
H9_0 H 0.159103429140590 1.236877364595035 0.969922131813599
H10_0 H 0.145989457240893 0.851537760700133 0.995784167236642
H13_0 H 0.106351134831826 1.224564352119488 0.822877865476963
H14_0 H 0.074395524349330 0.834685490377273 0.800066889923270
H11_0 H 0.345160482538871 1.056608356848703 0.900037280113503
H12_0 H 0.273121156543809 0.679756662979168 0.900629056031855
H2_1 H -0.132542500508842 0.636618532897217 0.892589076958457
N2_1 N -0.215245601635345 0.469459670061395 0.881726678980045
C4_1 C -0.360625902910561 0.540451235328203 0.903695498265981
C6_1 C -0.294421577262272 0.470823044829147 0.808719608931081
C5_1 C -0.447477479214983 0.440492682951063 0.832383622308459
H9_1 H -0.380962378373368 0.412597216069487 0.948581454697255
H10_1 H -0.374723243127278 0.783986089770094 0.913298031175873
H13_1 H -0.261380914586472 0.286276957830599 0.777376066005817
H14_1 H -0.283451358022428 0.687589584683307 0.782454215273407
H11_1 H -0.486188484123620 0.204971859507625 0.831777747915861
H12_1 H -0.541042768027999 0.583667843060997 0.807261846804123
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            172
# Energy:          -5878.0970060 kJ/mol
# Relative energy: 2.1754486 kJ/mol
# Density:         0.9819603767 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_172
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2'
_symmetry_Int_Tables_number 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/2,y+1/2,-z
4 x+1/2,-y+1/2,-z
_cell_length_a 8.655448490749734
_cell_length_b 20.426839603097196
_cell_length_c 4.368724246855639
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.915281018512471 0.601779007256269 0.505715867634318
C4_0 C 0.826977110673347 0.539154500718884 0.501065754432874
C6_0 C 0.772426403624154 0.638015611783381 0.592188198844975
H2_0 H 1.002106767405443 0.603861852572114 0.669284205502920
C5_0 C 0.674566075400653 0.578543551822938 0.489785536765934
H9_0 H 0.853149600976467 0.507344864733857 0.305230066906776
H10_0 H 0.839225787296267 0.510140767678503 0.712489382516741
H13_0 H 0.755225019814358 0.684467950657265 0.469456217962103
H14_0 H 0.763740873579146 0.647507982226533 0.840198482528866
H11_0 H 0.629646871403612 0.583866147772906 0.256648499081966
H12_0 H 0.580676136810461 0.562837592263106 0.640836596544026
H2_1 H 1.053525745764079 0.616978877476000 0.169409028887422
N2_1 N 1.138563953597249 0.625264379225326 0.005650180471469
C4_1 C 1.183808207525083 0.695450657162091 -0.018392789679868
C6_1 C 1.297393400900425 0.608181453842903 0.110582394762519
C5_1 C 1.355944081925494 0.675656981125224 -0.000536168260839
H9_1 H 1.144683464253194 0.719813092884626 -0.229332985587856
H10_1 H 1.146237207591231 0.725141716939772 0.178732780958553
H13_1 H 1.346991091188374 0.564438439270950 0.001182885159336
H14_1 H 1.305858874231097 0.602224951278687 0.360755905810598
H11_1 H 1.411842969303662 0.673604681840690 -0.225402310977134
H12_1 H 1.429387100506612 0.703510690044374 0.156319010015645
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            173
# Energy:          -5878.0914141 kJ/mol
# Relative energy: 2.1810405 kJ/mol
# Density:         1.016628778 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_173
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.436610214895060
_cell_length_b 8.292288514405678
_cell_length_c 16.907468871371815
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 78.182265157333319
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.299355741934537 0.622134459231129 -0.187434388321556
C4_0 C -0.047867118302499 0.555038073215042 -0.182090528560782
C6_0 C -0.409972258914908 0.550392002830246 -0.106891962685837
H2_0 H -0.369949119418314 0.569540430195944 -0.233810457042508
C5_0 C -0.143190915064617 0.525159435293195 -0.090798584476089
H9_0 H -0.001726344943579 0.442390138766985 -0.216572557274650
H10_0 H 0.109574220075069 0.639346885066686 -0.199846467887031
H13_0 H -0.510339007355532 0.436463913948674 -0.111164385249680
H14_0 H -0.535748577928963 0.631168574138381 -0.065688327005166
H11_0 H -0.101912915150468 0.407862731475543 -0.066894944184552
H12_0 H -0.086776815092409 0.620065717354643 -0.053156965447505
H2_1 H -0.427472099756842 0.851630310954096 -0.182039743819836
N2_1 N -0.534732101683908 0.955844665356103 -0.173251452624672
C4_1 C -0.439908577868468 1.089175852335475 -0.128705520003396
C6_1 C -0.766388678314221 0.946470625328672 -0.108807358470099
C5_1 C -0.711997267468658 1.118858532481010 -0.082224282346790
H9_1 H -0.316876854826656 1.048173637919354 -0.088265352759457
H10_1 H -0.344472544071438 1.186849287030023 -0.167039806501647
H13_1 H -0.754179410845642 0.856765757354801 -0.061519467489169
H14_1 H -0.940771807066797 0.925266108780505 -0.130496994729435
H11_1 H -0.741086168395177 1.143634106192668 -0.017407381821940
H12_1 H -0.807600941681736 1.210809516251527 -0.111451541468090
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            174
# Energy:          -5878.0887124 kJ/mol
# Relative energy: 2.1837421 kJ/mol
# Density:         1.029363917 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_174
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 5.352133250962238
_cell_length_b 7.984455169482649
_cell_length_c 34.484838989950205
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.405477455120704 0.864748703631229 0.151633856880702
C4_0 C 0.287776804187586 0.859322997068966 0.190731970296371
C6_0 C 0.638225497003654 0.790820866607498 0.167983693809339
H2_0 H 0.316552345520672 0.792584160723737 0.130767310415441
C5_0 C 0.549823189491546 0.840763658071944 0.209055039118348
H9_0 H 0.177224558699351 0.970478954686136 0.198426157635902
H10_0 H 0.170967703776913 0.747254517908487 0.195342798963281
H13_0 H 0.811783215105698 0.847074194140699 0.157169003853057
H14_0 H 0.650821716203824 0.653863780604676 0.164273392732894
H11_0 H 0.628068284532631 0.960843282153010 0.218564663373123
H12_0 H 0.571854604908220 0.748562527468754 0.232295218529914
H2_1 H 0.414112791823903 1.063164440637106 0.117767812457356
N2_1 N 0.391802446174012 1.149734154298933 0.095609087716994
C4_1 C 0.632504236227497 1.214160377969552 0.079524130381426
C6_1 C 0.333378571650967 1.067069888772143 0.057812752434005
C5_1 C 0.550310558247049 1.163025809996781 0.038217574524119
H9_1 H 0.798315828244067 1.145782271450528 0.089826696277590
H10_1 H 0.663683586076945 1.348433640551415 0.084633604009844
H13_1 H 0.360305484147394 0.930452289271114 0.058474144843233
H14_1 H 0.144227292795920 1.093069971459733 0.046853089759489
H11_1 H 0.682880842885333 1.087332276052509 0.021567399054292
H12_1 H 0.489095537304839 1.268483936389808 0.020275646878430
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            175
# Energy:          -5878.0816109 kJ/mol
# Relative energy: 2.1908437 kJ/mol
# Density:         0.9603740792 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_175
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 4.613484530652133
_cell_length_b 7.893154085556129
_cell_length_c 21.687988400163086
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.714782977424933 0.351038822925980 0.136923281596353
C4_0 C 0.717496647487904 0.535884796463865 0.123470898349844
C6_0 C 0.693054408663477 0.388165344477861 0.204005017978397
H2_0 H 0.540074943503537 0.283759421117078 0.118779536582739
C5_0 C 0.801789412572541 0.570024814447970 0.191317783509544
H9_0 H 0.871152946563972 0.575306513924211 0.087491055519261
H10_0 H 0.501561414953867 0.586845005172257 0.111908244934837
H13_0 H 0.825419447551392 0.306601285275368 0.233871861703325
H14_0 H 0.467551568525918 0.387008155891414 0.221167827476589
H11_0 H 1.036850495325788 0.581654712526177 0.197343929973552
H12_0 H 0.693494131720300 0.674347971210760 0.215252832306981
H2_1 H 1.040682054066705 0.221573494124411 0.111046924671567
N2_1 N 1.215758371753881 0.149073710196535 0.096085520498908
C4_1 C 1.183439116916606 0.075315811204716 0.033297335230176
C6_1 C 1.232263299214475 -0.024264715553042 0.122912400110284
C5_1 C 1.300918797214087 -0.095050491802694 0.058029998012213
H9_1 H 0.955672063648624 0.065905043170384 0.018040426027207
H10_1 H 1.307844333889485 0.139645693753777 -0.002946150988034
H13_1 H 1.022837998760365 -0.070418583022262 0.140937602977988
H14_1 H 1.397741861495200 -0.040356414067852 0.158955059268657
H11_1 H 1.189739392052969 -0.210994475536233 0.043615464271858
H12_1 H 1.534352856802259 -0.109571086242770 0.050255553940896
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            176
# Energy:          -5878.0740538 kJ/mol
# Relative energy: 2.1984008 kJ/mol
# Density:         0.9984542797 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_176
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 20.257319967738400
_cell_length_b 4.252986179442857
_cell_length_c 19.996949338640736
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 118.131997640480364
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.339549847608108 0.973760375020130 -0.099077025654333
C4_0 C 0.317894939882492 1.060926640546986 -0.039901910976255
C6_0 C 0.259619129642161 0.991466763354107 -0.158105824422863
H2_0 H 0.374033731068718 1.135534268341078 -0.106397651586357
C5_0 C 0.235978372585348 0.971588653455252 -0.095180405257945
H9_0 H 0.346555333195949 0.927164080485044 0.013264877484903
H10_0 H 0.324491802804094 1.314074883650259 -0.026397889823002
H13_0 H 0.241232080289620 0.801907032927672 -0.200462145517970
H14_0 H 0.244478496956151 1.218859495127478 -0.188194476517699
H11_0 H 0.222199238873264 0.731263756744623 -0.086323765676782
H12_0 H 0.191881977998596 1.130860736892650 -0.099087066374253
H2_1 H 0.395665386990691 0.632592662560742 -0.112955045920485
N2_1 N 0.428181690956578 0.473609156164282 -0.123977527583970
C4_1 C 0.431315918218421 0.536400028644109 -0.195750675485339
C6_1 C 0.510057652167455 0.537820407866492 -0.079492503630538
C5_1 C 0.517345580000233 0.499170603013866 -0.152575292808940
H9_1 H 0.399682083101402 0.369348792967401 -0.241829107706384
H10_1 H 0.413885586474924 0.777299406205962 -0.217447277293650
H13_1 H 0.541233068292454 0.373089464538736 -0.032773832144289
H14_1 H 0.522365680993677 0.779344496256832 -0.056921842959136
H11_1 H 0.535741949680685 0.263080860683704 -0.158390925182373
H12_1 H 0.550820712908214 0.673561719996893 -0.163524099519293
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            177
# Energy:          -5878.0736994 kJ/mol
# Relative energy: 2.1987552 kJ/mol
# Density:         1.028138482 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_177
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.206640321515892
_cell_length_b 16.998227290348332
_cell_length_c 9.682415254610834
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 59.415578993318945
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.560935175139203 0.384843149299739 0.108547306619659
C4_0 C -0.792308737784242 0.342013895635581 0.252299851664316
C6_0 C -0.343550353716732 0.320696572147043 0.079140043121532
H2_0 H -0.607193757886364 0.396074320221630 0.018458771252050
C5_0 C -0.540805661566002 0.296111327720424 0.256910618977612
H9_0 H -0.938823064752196 0.379351823166455 0.355402445310305
H10_0 H -0.932241440311277 0.302885103479788 0.226635981793564
H13_0 H -0.114565541270043 0.340525871697345 0.037249429568213
H14_0 H -0.337256867047953 0.274763784126675 -0.003162863223449
H11_0 H -0.470948909367689 0.325000161342211 0.333595360944452
H12_0 H -0.575276283060555 0.233387613445302 0.285822185985141
H2_1 H -0.457645519078007 0.494471902469105 0.144008157827968
N2_1 N -0.391578961456836 0.547138755260174 0.170397886329573
C4_1 C -0.607297988041113 0.577618593562543 0.333794329807238
C6_1 C -0.166165872074976 0.535051870739801 0.220328169283145
C5_1 C -0.346434056173114 0.590698711251834 0.364176378258095
H9_1 H -0.765369779408171 0.532487221450239 0.414036649108801
H10_1 H -0.736425245575932 0.629276392931231 0.336077690954784
H13_1 H -0.163257803593627 0.474155407068279 0.258673363186838
H14_1 H 0.062590293659941 0.551712825940978 0.130537458780617
H11_1 H -0.379810868537294 0.572602905349791 0.480644548750479
H12_1 H -0.261744570455318 0.651181550765004 0.339258002517123
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            178
# Energy:          -5878.0731932 kJ/mol
# Relative energy: 2.1992614 kJ/mol
# Density:         1.019517335 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_178
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 5.306380418714367
_cell_length_b 8.357438630398319
_cell_length_c 16.775410610135889
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.252121754110173 0.389449875475023 0.187482143978204
C4_0 C 0.315951289883212 0.319878471906504 0.107998048978678
C6_0 C -0.008835521845031 0.323224920991430 0.180645713395258
H2_0 H 0.352657365242984 0.336460560596840 0.233417971866086
C5_0 C 0.032528933838288 0.297352511565618 0.090401750156057
H9_0 H 0.422184813814592 0.400276254944104 0.068572309795733
H10_0 H 0.418943085662910 0.205740387137309 0.111992410987761
H13_0 H -0.159141735720063 0.405862863767326 0.198794711407669
H14_0 H -0.034426881268901 0.209769709758982 0.213202340090167
H11_0 H -0.046542724313431 0.393836098641453 0.053962463001642
H12_0 H -0.026222010711356 0.182512682599084 0.065299632758688
H2_1 H 0.389000472547859 0.618772568721891 0.181519311717609
N2_1 N 0.497546359788695 0.720507951794044 0.173833105432239
C4_1 C 0.384717347200953 0.852767558503223 0.126358672846231
C6_1 C 0.705517406120909 0.707277962978257 0.114622728003145
C5_1 C 0.644097759760630 0.878797940245226 0.086342959331894
H9_1 H 0.241355589155065 0.812382867957922 0.083152428775509
H10_1 H 0.305373972833339 0.951133542040745 0.161874083532639
H13_1 H 0.668384893302571 0.618396610854080 0.067358139252210
H14_1 H 0.892497603930318 0.683502723358914 0.140022976830988
H11_1 H 0.648097554769386 0.902683004458855 0.022212049663678
H12_1 H 0.756524998304409 0.968952399414002 0.117717913809131
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            179
# Energy:          -5878.0535501 kJ/mol
# Relative energy: 2.2189045 kJ/mol
# Density:         1.022755591 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_179
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a 5.210869495880881
_cell_length_b 14.626264444950600
_cell_length_c 5.825168651921688
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 123.364355215709949
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.806953411855573 0.299589652042310 -0.647270191801443
C4_0 C -0.825982567652411 0.388945028725838 -0.535313955962793
C6_0 C -0.591118851279630 0.340755322972299 -0.710602554629125
H2_0 H -1.008959385339203 0.274386294885156 -0.816274941919886
C5_0 C -0.520823991040347 0.417302701380543 -0.500954498323780
H9_0 H -1.020086253711289 0.431905013115026 -0.687525972012925
H10_0 H -0.831283082781458 0.384202437827763 -0.349616911166727
H13_0 H -0.707528025825987 0.367590908032485 -0.922247189989572
H14_0 H -0.402317312706794 0.296075859461634 -0.672959289918164
H11_0 H -0.500616469600797 0.487288904155307 -0.555229432124787
H12_0 H -0.321331074606511 0.400733595091544 -0.295725447050798
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            180
# Energy:          -5878.0533614 kJ/mol
# Relative energy: 2.2190932 kJ/mol
# Density:         0.9784947367 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_180
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.449588361280566
_cell_length_b 18.290830427038561
_cell_length_c 9.526027645288794
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.128463065348612
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.458887081102619 0.389497510687436 0.516640815850899
C4_0 C -0.503847556374741 0.422724609219262 0.374858507017498
C6_0 C -0.500125195360072 0.315338998376277 0.454749605475691
H2_0 H -0.620784214271789 0.403625455594995 0.588727466209115
C5_0 C -0.435541718634672 0.347531473820614 0.308322695451293
H9_0 H -0.737986381162815 0.440120481053871 0.354418706097944
H10_0 H -0.353783120269287 0.468631687560152 0.351683300748324
H13_0 H -0.732674917198244 0.294875304650882 0.462011281832537
H14_0 H -0.346223816993038 0.273240169221130 0.496664437911937
H11_0 H -0.577575637749836 0.329562964774955 0.219720118869253
H12_0 H -0.198513777195482 0.341939762412029 0.280780728818438
H2_1 H -0.121200403624744 0.405514478365357 0.640076612209144
N2_1 N 0.048183839254760 0.406554958617724 0.716919664483629
C4_1 C -0.029235622200205 0.446841862944451 0.847133985737900
C6_1 C 0.072732998793025 0.337171816849363 0.798222402870276
C5_1 C 0.089508843164303 0.381771691458661 0.936005225016773
H9_1 H -0.272993168878872 0.455604843067818 0.858035816811468
H10_1 H 0.085425245362345 0.499682388415033 0.860474707056475
H13_1 H -0.130852994718176 0.302894693057976 0.790153419993206
H14_1 H 0.268227581901947 0.303262727137545 0.772685021828955
H11_1 H -0.048974091462208 0.363249022962052 1.022861779037452
H12_1 H 0.320600316873755 0.390020865820123 0.974691552998287
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            181
# Energy:          -5878.0402768 kJ/mol
# Relative energy: 2.2321778 kJ/mol
# Density:         1.000785855 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_181
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.407653132412674
_cell_length_b 12.420191925180760
_cell_length_c 13.845985887192430
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.036509361277851
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.981571852856895 0.460803615356890 -0.307399171213491
C4_0 C -1.089637505421770 0.555798603312644 -0.250802445835612
C6_0 C -0.972386677079486 0.395610906714167 -0.217052817744439
H2_0 H -1.139227669102746 0.431945644601672 -0.356062301283996
C5_0 C -0.988885788124978 0.500167471948241 -0.156636132343210
H9_0 H -0.978933473771645 0.632312417727517 -0.270338946065163
H10_0 H -1.337398017987970 0.567143208394846 -0.253644586084046
H13_0 H -0.768856363957538 0.345160511641633 -0.209967028126919
H14_0 H -1.174015347892282 0.344145401795553 -0.206292980952184
H11_0 H -0.765675707138750 0.527306741697902 -0.132813237428030
H12_0 H -1.147656049589952 0.501657612444048 -0.094980740301275
H2_1 H -0.638117593496407 0.415298806932628 -0.391078744191197
N2_1 N -0.472278366983975 0.367203407446848 -0.422669666068763
C4_1 C -0.500890495775781 0.348437498870605 -0.528491164526447
C6_1 C -0.518885420926315 0.250139583965010 -0.404779597251405
C5_1 C -0.432612155252511 0.227763807513441 -0.511440554408947
H9_1 H -0.342873952343663 0.394891596292223 -0.574346471063137
H10_1 H -0.733577998237588 0.361471400349240 -0.554161309878384
H13_1 H -0.375469483202845 0.215334947137164 -0.348584752546787
H14_1 H -0.757559396062911 0.229312408342826 -0.388313213708170
H11_1 H -0.190980166293165 0.209044968391332 -0.521033218884772
H12_1 H -0.567251461719202 0.168324628934823 -0.550358773372994
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            182
# Energy:          -5878.0352832 kJ/mol
# Relative energy: 2.2371714 kJ/mol
# Density:         1.029142881 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_182
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 17.418733737974478
_cell_length_b 5.286870123204123
_cell_length_c 8.108207529546496
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 99.243480394955171
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.196667033460595 0.409260130649223 -0.765273660680493
C4_0 C -0.164602541167960 0.653892849160104 -0.694106869677675
C6_0 C -0.117301002506512 0.297226247705520 -0.734895569639404
H2_0 H -0.237249590825199 0.323111004509884 -0.703135469657014
C5_0 C -0.082687832237754 0.567078109620666 -0.720195147791166
H9_0 H -0.189205754377727 0.822279879394975 -0.762095724644448
H10_0 H -0.168954201649161 0.678246548136372 -0.560782998656992
H13_0 H -0.103308521659169 0.175739396311147 -0.835955994935461
H14_0 H -0.104494114936870 0.191339389631155 -0.616326149444538
H11_0 H -0.067316035089053 0.634938853252601 -0.838432560250758
H12_0 H -0.034178319755304 0.603913987124252 -0.619413560789676
H2_1 H -0.264338747805688 0.405669281297743 -0.983639768727818
N2_1 N -0.308871397292927 0.382341792137717 -1.084009712311088
C4_1 C -0.384412598622858 0.324869473846298 -1.026791848203408
C6_1 C -0.341098464443512 0.626616808367255 -1.158037666552997
C5_1 C -0.423761752239661 0.546028664611136 -1.133173346023528
H9_1 H -0.407059064083281 0.134245740604944 -1.060205183156651
H10_1 H -0.382103986296451 0.351150692336851 -0.891438022799666
H13_1 H -0.331930165558193 0.656947468062855 -1.287589303758741
H14_1 H -0.319397457054263 0.794316058193062 -1.084571075003026
H11_1 H -0.460872432609368 0.485692060852601 -1.248465765212447
H12_1 H -0.456062290559806 0.681185182174226 -1.068334585032712
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            183
# Energy:          -5878.0351589 kJ/mol
# Relative energy: 2.2372957 kJ/mol
# Density:         1.020698538 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_183
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 34.121566675220755
_cell_length_b 5.395998248868574
_cell_length_c 8.071812986796408
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.404517846962055 0.364893706183307 0.597228517675578
C4_0 C 0.442802125900197 0.422719891468236 0.677967359326269
C6_0 C 0.421619843103301 0.135139809123511 0.523575396506791
H2_0 H 0.382524576122359 0.333008726970414 0.683382450305700
C5_0 C 0.463208132183250 0.226613862129120 0.568417851991082
H9_0 H 0.452439458436763 0.616070968297258 0.663342272891782
H10_0 H 0.443298618387177 0.376333577728223 0.810803955706932
H13_0 H 0.415094831178365 0.109670718778815 0.391281290313041
H14_0 H 0.413292472995891 -0.035829775160330 0.589318228909710
H11_0 H 0.479015896685513 0.306483949280752 0.463114652891989
H12_0 H 0.482406971798826 0.094363536493430 0.631358450671267
H2_1 H 0.370179630024760 0.577775473549317 0.455933918555961
N2_1 N 0.349294199172055 0.666810583133167 0.383856214194663
C4_1 C 0.309949000749884 0.547463318771404 0.386076498746994
C6_1 C 0.332214983527895 0.894886830063077 0.458700688623773
C5_1 C 0.290936933920548 0.805477371493798 0.407174937842594
H9_1 H 0.302607635812962 0.440565978562950 0.274357673905064
H10_1 H 0.305232456125186 0.427950526191962 0.495150038776484
H13_1 H 0.342891172234966 1.068960436002819 0.404888391126503
H14_1 H 0.335766436754687 0.904870484475354 0.594377003281486
H11_1 H 0.281320403523566 0.885711401334931 0.289193823348315
H12_1 H 0.267292536817908 0.822975060465074 0.498078670741499
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            184
# Energy:          -5878.0336217 kJ/mol
# Relative energy: 2.2388329 kJ/mol
# Density:         1.02537378 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_184
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 34.063998139279697
_cell_length_b 5.280735782421957
_cell_length_c 8.236252890875123
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 86.908266683986227
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.151376147975389 0.171367644838146 -0.839817008184046
C4_0 C -0.167396214837419 0.419821747093480 -0.890127642466767
C6_0 C -0.191617537448069 0.061039989614909 -0.835379513902635
H2_0 H -0.131098477537096 0.087929761324688 -0.921642807406922
C5_0 C -0.208862803220723 0.331883822466833 -0.828964221167759
H9_0 H -0.154814222066618 0.584806189094836 -0.830784259353083
H10_0 H -0.165198487423579 0.451020173260114 -1.022751518352472
H13_0 H -0.198745138167837 -0.064882479606737 -0.731739484984745
H14_0 H -0.198256448811758 -0.039693751538995 -0.948132896622053
H11_0 H -0.216561676740300 0.394262992266587 -0.704341838356619
H12_0 H -0.233352317129411 0.373680885783406 -0.905428167181799
H2_1 H -0.117893229252538 0.152212322428492 -0.652074540990024
N2_1 N -0.095549291426035 0.120703549228729 -0.573737999394407
C4_1 C -0.078674562910685 0.357871292316108 -0.507010156359925
C6_1 C -0.057322777990473 0.066413956583979 -0.664596251047144
C5_1 C -0.036930738653974 0.269239859300882 -0.563500253536873
H9_1 H -0.084596751752721 0.383439983786359 -0.375508736513358
H10_1 H -0.087866304551804 0.531312055208817 -0.568776405896311
H13_1 H -0.046986993380762 -0.129876070452827 -0.653556152497531
H14_1 H -0.057655555575354 0.114088483009300 -0.794674023998055
H11_1 H -0.020426926966530 0.189565532211979 -0.465090215469934
H12_1 H -0.018281480691202 0.406396717968597 -0.630749251043998
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            185
# Energy:          -5878.0301607 kJ/mol
# Relative energy: 2.2422939 kJ/mol
# Density:         1.029927285 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_185
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 4.300579554625187
_cell_length_b 9.808385318090782
_cell_length_c 34.917109051602438
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.026640143271209 0.494840879338789 0.780001599539917
C4_0 C -0.082912959189756 0.447301474536147 0.818291049712419
C6_0 C 0.009057842356866 0.639129095823973 0.793576981328149
H2_0 H -0.126428759983204 0.474792209486395 0.757864952869977
C5_0 C 0.002609776382391 0.587829544346979 0.835366834428416
H9_0 H -0.335232368979602 0.427574584174384 0.819112196149378
H10_0 H 0.039752672543853 0.357485790970366 0.829550757423981
H13_0 H -0.209345666450458 0.690119673240289 0.785437116818250
H14_0 H 0.203974811055131 0.704411847379969 0.784803176222409
H11_0 H -0.165002469432300 0.635430680952868 0.854791388995464
H12_0 H 0.232891372874315 0.588465724776177 0.848812549574835
H12_1 H 0.219447068914377 0.361068789400805 0.903713690064101
C5_1 C 0.455447134366146 0.367130098265829 0.915436527154377
C4_1 C 0.565341446128662 0.230793270750737 0.933076102227543
C6_1 C 0.462831560203315 0.423204099594846 0.956780173389728
H11_1 H 0.607702183839092 0.415857910020288 0.894374715281268
N2_1 N 0.471381262476508 0.280875480351787 0.971673856045275
H9_1 H 0.818535501871197 0.215676408689275 0.930291937980404
H10_1 H 0.447008678762944 0.137336938094736 0.923682080466662
H13_1 H 0.677103447304463 0.480921003701278 0.962796820821019
H14_1 H 0.263513991457322 0.484081149600762 0.966521510074797
H2_1 H 0.635853865990052 0.264893193978272 0.992965856924727
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            186
# Energy:          -5878.0174949 kJ/mol
# Relative energy: 2.2549597 kJ/mol
# Density:         1.042518492 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_186
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 4.354776941295671
_cell_length_b 9.673317996475580
_cell_length_c 17.270869596311911
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.019967331053249 0.752870469730881 0.809599065672685
C4_0 C -0.074490045999160 0.704529879148933 0.888042353778108
C6_0 C 0.006339321431300 0.898988319241917 0.837427482724287
H2_0 H -0.137280688510200 0.732473077967137 0.766153212823670
C5_0 C 0.020235702181621 0.846256690813053 0.921722549814070
H9_0 H -0.323633635335252 0.686119249340704 0.892831683045337
H10_0 H 0.047618171019420 0.612416287699594 0.909120054278634
H13_0 H -0.214184566648927 0.949606568074250 0.824304945068309
H14_0 H 0.192759275456999 0.966198694636567 0.816979623605949
H11_0 H -0.133537746073558 0.894344748186177 0.963992628336554
H12_0 H 0.254639476661767 0.845651366209837 0.944827486573408
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            187
# Energy:          -5878.0164916 kJ/mol
# Relative energy: 2.2559630 kJ/mol
# Density:         1.025712706 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_187
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 4.299276555065143
_cell_length_b 9.837898062270432
_cell_length_c 34.965996647125436
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.020729155976439 0.719224529242998 0.028308312422970
C4_0 C 0.024547162044114 0.577443825564991 0.043307702132936
C6_0 C -0.072076645520320 0.770037874450422 0.066802257606394
H2_0 H -0.143178830518149 0.735863569910689 0.007016926408771
C5_0 C 0.034798627132533 0.633861280600923 0.084529555055309
H9_0 H -0.192094925317236 0.521408917171948 0.037408276559648
H10_0 H 0.221504295812865 0.515202726504667 0.033600578228616
H13_0 H -0.324975662960548 0.786095797733234 0.069601094433607
H14_0 H 0.048033507897074 0.862948478525292 0.076070333908439
H11_0 H -0.117845929798063 0.586467821127718 0.105743380471561
H12_0 H 0.271669388092405 0.638782442252813 0.096039216260579
H12_1 H 0.166786469432241 0.863412973540371 0.145023831084672
C5_1 C -0.000446877091805 0.909645847567638 0.164700251548212
C4_1 C 0.082221737655330 1.050164827135683 0.181678532037675
C6_1 C -0.001593367038426 0.858332560346876 0.206426407623348
H11_1 H -0.232231773504865 0.907429587891960 0.151642540534819
N2_1 N -0.022582937147152 1.002025224136236 0.220032744381232
H9_1 H -0.043953016693154 1.139128368494625 0.170632814987057
H10_1 H 0.333852385428525 1.071245986378891 0.180474602235672
H13_1 H -0.193711568335789 0.792019776945556 0.215427038679271
H14_1 H 0.219265068522798 0.808868484773546 0.214254185684281
H2_1 H 0.131484954082222 1.022617283028453 0.241995311823083
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            188
# Energy:          -5878.0087596 kJ/mol
# Relative energy: 2.2636950 kJ/mol
# Density:         1.012637936 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_188
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.287041483533931
_cell_length_b 8.397384053976737
_cell_length_c 17.036636229405094
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 81.992304923708176
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.468915667994644 0.787294508480124 -0.068660077255109
C4_0 C -0.632795880113875 0.771904514066766 -0.132682552434179
C6_0 C -0.354684938592230 0.628526133107127 -0.090093644224299
H2_0 H -0.344855676254774 0.883461389995289 -0.074172553768544
C5_0 C -0.586078530586993 0.590279095567428 -0.133178034682701
H9_0 H -0.829574654394909 0.815133352458402 -0.117133409660258
H10_0 H -0.549535783190637 0.827856263655350 -0.189042021278430
H13_0 H -0.323120594720078 0.553175374964351 -0.039612673020279
H14_0 H -0.175226256040269 0.634790616856797 -0.131646278722029
H11_0 H -0.736938983801511 0.525983736524193 -0.095274545894298
H12_0 H -0.548587917530141 0.530678785532542 -0.190751125075186
H2_1 H -0.682089107856125 0.851056707344039 0.031123881728394
N2_1 N -0.799636653994226 0.895313629641056 0.080123602155693
C4_1 C -0.760667576628532 0.819811862899023 0.156670382389090
C6_1 C -1.065463701625543 0.831914458070118 0.089710902881623
C5_1 C -1.053458300551095 0.808932645392132 0.179151055473612
H9_1 H -0.653451219036351 0.892366742206559 0.194317040977217
H10_1 H -0.670513101907852 0.701399909507360 0.149337790196011
H13_1 H -1.208908547888496 0.913402725221930 0.071706413945531
H14_1 H -1.080480915213378 0.717243032378350 0.059024182121232
H11_1 H -1.131590723519923 0.911417144642028 0.214351760838743
H12_1 H -1.132410193351636 0.699046799418592 0.207169136217205
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            189
# Energy:          -5877.9981832 kJ/mol
# Relative energy: 2.2742714 kJ/mol
# Density:         0.985623892 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_189
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.393225153954244
_cell_length_b 9.582536580123280
_cell_length_c 18.294819080209976
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.345297691280834
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.524611596053462 0.282291742534670 -0.906789484182165
C4_0 C -0.517382624105795 0.202220874746550 -0.836945151764756
C6_0 C -0.449703334111497 0.152947891046281 -0.947442338686224
H2_0 H -0.359929933955113 0.360137490305280 -0.907511495249534
C5_0 C -0.542439438233301 0.064844723492275 -0.881046735627092
H9_0 H -0.298554155701194 0.211450462175568 -0.805588886110552
H10_0 H -0.702418020367153 0.227091643167991 -0.800395256663827
H13_0 H -0.205233412080818 0.143438867831674 -0.958150872959922
H14_0 H -0.581224812568449 0.138397090746180 -0.999272841635464
H11_0 H -0.391987050860956 -0.021106425817393 -0.863722652973993
H12_0 H -0.776967268729745 0.026193841360173 -0.886954781640749
H2_1 H -0.861802271901419 0.410806993798688 -0.903474902781935
N2_1 N -1.022377314764485 0.485039012522034 -0.890197706652392
C4_1 C -0.972672271864138 0.625265741935256 -0.922960038949889
C6_1 C -0.971806980453845 0.545388902306501 -0.815678224050846
C5_1 C -1.032058082825549 0.692369852355057 -0.847975100635485
H9_1 H -1.127615244437561 0.651522949058398 -0.969539445107564
H10_1 H -0.736094012419352 0.640932733051896 -0.939205175969654
H13_1 H -1.126673207926182 0.506684600783566 -0.774488093713093
H14_1 H -0.735195832709290 0.533334573118280 -0.793937940226443
H11_1 H -1.270061591816430 0.724590592998327 -0.843538258086633
H12_1 H -0.882007155764620 0.777410233161997 -0.829100416297526
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            190
# Energy:          -5877.9883663 kJ/mol
# Relative energy: 2.2840883 kJ/mol
# Density:         1.007667538 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_190
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 5.313403932844124
_cell_length_b 8.156626927637291
_cell_length_c 8.690620830679098
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.274019229330491
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.693380170537218 0.375613796017819 -0.190857026785919
C4_0 C -0.646962056844104 0.334509977231262 -0.354244282975501
C6_0 C -0.961598914891807 0.325064476490850 -0.214671784809168
H2_0 H -0.593657531001302 0.307951298555456 -0.108126816164406
C5_0 C -0.934140283777524 0.341975801208626 -0.390302424971392
H9_0 H -0.526347680448988 0.422039672420610 -0.413072391785491
H10_0 H -0.570700142050572 0.210093222323553 -0.369875715879403
H13_0 H -1.098700878146521 0.404087694741736 -0.159278503170984
H14_0 H -0.996132858341580 0.197158783291885 -0.180748498666900
H11_0 H -0.995483679497326 0.462344653836469 -0.433720471817378
H12_0 H -1.017941638071181 0.246292501369432 -0.464321396094312
H2_1 H -0.602946477330958 0.606600019140956 -0.128425163121625
N2_1 N -0.515125043689565 0.717217792960220 -0.102804995895379
C4_1 C -0.622380813776939 0.863283944634273 -0.185280403418617
C6_1 C -0.274420757876650 0.740127060683153 -0.182899476262745
C5_1 C -0.351841951532151 0.919090663324763 -0.217953157293414
H9_1 H -0.732731363642537 0.831971962341748 -0.291487207634568
H10_1 H -0.735694891468647 0.944513174129301 -0.114619351918706
H13_1 H -0.264097783678518 0.665995830211748 -0.288713449087248
H14_1 H -0.102594656634576 0.718682396775807 -0.111339693440562
H11_1 H -0.315590126047614 0.967431723795223 -0.332354866977585
H12_1 H -0.279317097605460 1.004694299915109 -0.129880890675467
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            191
# Energy:          -5877.9877312 kJ/mol
# Relative energy: 2.2847234 kJ/mol
# Density:         1.014232076 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_191
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 21.346214610651995
_cell_length_b 5.187795429982807
_cell_length_c 17.492444418652603
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 129.456477428653301
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.096084320598730 0.497768485131201 -0.663809553141634
C4_0 C -0.092831781669249 0.369160027739867 -0.737300809427197
C6_0 C -0.172227446368923 0.632351506106314 -0.745619374846041
H2_0 H -0.046347741133042 0.614901727794354 -0.614344853987449
C5_0 C -0.183107622189864 0.436126570545115 -0.819816600082931
H9_0 H -0.052825782142368 0.468344800302262 -0.747485946085872
H10_0 H -0.075882520905045 0.164253133874500 -0.722629870380693
H13_0 H -0.162155731429273 0.830047351235198 -0.759041316162995
H14_0 H -0.219472757870231 0.638426134757032 -0.737952451183496
H11_0 H -0.200581480623235 0.511628816663221 -0.889363984215041
H12_0 H -0.223704096277900 0.276856131027652 -0.836000234630606
H2_1 H -0.080764637965359 0.312550656882156 -0.552556445310233
N2_1 N -0.065241503744123 0.243815699980318 -0.486877934768493
C4_1 C -0.121067583932556 0.321545524626581 -0.467389880667278
C6_1 C -0.085036545455361 -0.031784610884199 -0.487415510835514
C5_1 C -0.114942243735700 0.045451173762710 -0.430002419921434
H9_1 H -0.099437897119149 0.481694958825417 -0.415022932322233
H10_1 H -0.183035314052900 0.366945963365236 -0.535417858590548
H13_1 H -0.033686996516146 -0.165093728399681 -0.452340083673409
H14_1 H -0.134957069539784 -0.104571588956640 -0.562142537845341
H11_1 H -0.066874986582535 0.028947116618124 -0.349655640026520
H12_1 H -0.170303741103556 -0.044944309235373 -0.451174100944084
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            192
# Energy:          -5877.9736340 kJ/mol
# Relative energy: 2.2988206 kJ/mol
# Density:         1.022761962 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_192
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 4.281938282731762
_cell_length_b 9.902510812411663
_cell_length_c 34.979133822414134
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.989416602429470 0.437201312505275 0.779536030055925
C4_0 C 1.004400008603807 0.296213187635337 0.794472189304002
C6_0 C 1.071150908135438 0.489429982653143 0.818181516322854
H2_0 H 1.152591325792719 0.456313586102767 0.758362396216247
C5_0 C 0.975972386593173 0.351914184967018 0.835592002567679
H9_0 H 0.820053178067605 0.228316549380373 0.784060684635918
H10_0 H 1.232142072428926 0.247607211918132 0.789393014043797
H13_0 H 0.939566581523764 0.579236679780496 0.827159144142405
H14_0 H 1.322756356580077 0.510165476290735 0.821615885836761
H11_0 H 0.734532164600055 0.351560506909636 0.846005407144320
H12_0 H 1.128357879197844 0.308465022233952 0.857500673872386
H12_1 H 0.820399493342361 0.587473703713074 0.895464215773714
C5_1 C 0.991077980717432 0.629545390438857 0.915468465669962
C4_1 C 0.984683802473937 0.576656932380085 0.956975331941738
C6_1 C 0.919775080068766 0.769581802792484 0.932893327097218
H11_1 H 1.224259873947664 0.623905471021295 0.902625167918872
N2_1 N 1.016319814132620 0.718023543878171 0.971210743861662
H9_1 H 1.171945891762993 0.507653740596797 0.965865276940048
H10_1 H 0.758547683618161 0.530496717427092 0.964422750001849
H13_1 H 1.055687155083775 0.856216864687817 0.922391670016185
H14_1 H 0.669485347812462 0.795055577020396 0.931402746841871
H2_1 H 0.860410287634772 0.741032572064648 0.992940131275907
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            193
# Energy:          -5877.9701132 kJ/mol
# Relative energy: 2.3023414 kJ/mol
# Density:         1.029539324 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_193
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 4.280663841644546
_cell_length_b 9.840850720033721
_cell_length_c 34.977006655233147
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.972201544089387 0.781302562291520 0.528805485659829
C4_0 C 0.983182915793739 0.924165476612128 0.543005221893384
C6_0 C 1.079010216085842 0.732208263341455 0.567012501084165
H2_0 H 1.129594824637425 0.762257233631492 0.506914482345791
C5_0 C 0.989704586710331 0.871098934698312 0.584527706129184
H9_0 H 1.200515217600495 0.977311983122141 0.535208244864253
H10_0 H 0.784545731546691 0.987842284801589 0.534383287265998
H13_0 H 1.332554007686546 0.712886955568443 0.568118264737373
H14_0 H 0.955732340248191 0.641872437394203 0.577722983989170
H11_0 H 1.156957269930438 0.918299373734803 0.604112997118435
H12_0 H 0.758269532153634 0.870308431144309 0.597925835360712
H11_1 H 0.774097042754202 0.651983318382060 0.654266684158731
C5_1 C 0.532262809247501 0.651259333863384 0.664564102156736
C4_1 C 0.437066952893345 0.512318458606711 0.681627679850477
C6_1 C 0.501904317251342 0.706196375714217 0.705777718345944
H12_1 H 0.380462972424371 0.695509607314563 0.642678650550764
N2_1 N 0.516906046679830 0.563951285003945 0.720435895552499
H9_1 H 0.569722749524769 0.422417762258116 0.672519729492749
H10_1 H 0.185573164568951 0.491285738810689 0.678012122219107
H13_1 H 0.685432658066851 0.774417231429979 0.716453265763900
H14_1 H 0.273622532895571 0.754759601442678 0.710799781029011
H2_1 H 0.353027104210815 0.544168386498754 0.741489316700333
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            194
# Energy:          -5877.9588005 kJ/mol
# Relative energy: 2.3136541 kJ/mol
# Density:         1.041139651 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_194
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 4.266731163381772
_cell_length_b 9.841045317475471
_cell_length_c 34.699550525607378
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.498790914553099 0.203633144626789 0.527177472043973
C4_0 C 0.463112962260905 0.262436577035505 0.566489495121883
C6_0 C 0.642870096174247 0.078690395084607 0.543942784890959
H2_0 H 0.651028294054662 0.256211093094633 0.509331070473582
C5_0 C 0.520288606378631 0.120435634036994 0.584202847489268
H9_0 H 0.648255359750293 0.335663640000973 0.574119574451525
H10_0 H 0.234501114322115 0.310498029649453 0.571870607067870
H13_0 H 0.900659586992476 0.078623485330307 0.542010168555427
H14_0 H 0.555228179838314 -0.016967158249449 0.531730992903302
H11_0 H 0.685044464164351 0.114476714927377 0.608321606420576
H12_0 H 0.302932641739454 0.068210630233188 0.592162290641277
H12_1 H 0.321950285832932 0.354943313756362 0.644609576932958
C5_1 C 0.492119687340868 0.402747406779412 0.663915275815829
C4_1 C 0.405591301917763 0.542594507033186 0.681183232322826
C6_1 C 0.503444927397934 0.351724248163271 0.705963121110051
H11_1 H 0.723018163614592 0.402555080186809 0.650069261520932
N2_1 N 0.520112003449088 0.495624931944722 0.719565938634305
H9_1 H 0.526930448065970 0.632504825629199 0.669700229683910
H10_1 H 0.151095681442235 0.561693049549922 0.680672689631984
H13_1 H 0.701953845134651 0.287320241332394 0.714502329964776
H14_1 H 0.285089469476491 0.300184409398129 0.714502685729664
H2_1 H 0.367484923082652 0.515358384748026 0.742023184933375
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            195
# Energy:          -5877.9512434 kJ/mol
# Relative energy: 2.3212112 kJ/mol
# Density:         1.002351996 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_195
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 20.194585009383982
_cell_length_b 4.247424392604675
_cell_length_c 9.954600176582252
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 62.400298098286171
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.335608695918847 0.451253980443430 0.790443567619490
C4_0 C -0.315478022902137 0.486527256383706 0.915797381049057
C6_0 C -0.256544695127427 0.512662204446163 0.677766446611728
H2_0 H -0.373547334595054 0.615338536879685 0.789754519816209
C5_0 C -0.232498868181591 0.435474252928261 0.800611594378492
H9_0 H -0.325963395641632 0.725166906409840 0.965117876511657
H10_0 H -0.341831932079745 0.314841821962444 1.008227492565938
H13_0 H -0.245807870609647 0.761026902313771 0.641366781741221
H14_0 H -0.234928811359070 0.362673736109005 0.576386339826530
H11_0 H -0.191046713904237 0.588965498392969 0.808945010703309
H12_0 H -0.215022931234676 0.189743621668270 0.796001260879688
H2_1 H -0.392914202563312 0.112627949172730 0.765957809295576
N2_1 N -0.429775090302353 -0.046692216873514 0.757281962796974
C4_1 C -0.432668947664803 -0.030903106541499 0.610584150474947
C6_1 C -0.509287610333392 0.057721379029653 0.839428466396193
C5_1 C -0.518927089306682 -0.022904864399883 0.698048338663946
H9_1 H -0.408797230644278 0.188391496735011 0.546991733393647
H10_1 H -0.406602893205094 -0.231423631400760 0.534229456421784
H13_1 H -0.514900157252722 0.311629674974190 0.865333577602905
H14_1 H -0.543742845473544 -0.072436571660540 0.944202086641585
H11_1 H -0.547469345425000 0.150102881544707 0.661565837133512
H12_1 H -0.544267365416658 -0.254708009617640 0.705704461348084
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            196
# Energy:          -5877.9497200 kJ/mol
# Relative energy: 2.3227346 kJ/mol
# Density:         1.035506107 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_196
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 5.329532476298444
_cell_length_b 7.325777878736497
_cell_length_c 9.389990008230031
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.611571881207851
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.984103606147711 0.609807446141908 -0.782917766215748
C4_0 C -1.206750107614737 0.562168849936027 -0.699936683275282
C6_0 C -0.853976097526092 0.678409724186013 -0.649621678707949
H2_0 H -0.899879277216263 0.500922220314603 -0.832362133225576
C5_0 C -1.112036560311337 0.695676237005442 -0.582240167725100
H9_0 H -1.389272922943941 0.589765363508261 -0.754418256348249
H10_0 H -1.205448546471729 0.419747213724609 -0.661629338478561
H13_0 H -0.742458454440716 0.802920326051964 -0.661897909700803
H14_0 H -0.734948193021135 0.574495048401581 -0.594600726028690
H11_0 H -1.192862085173803 0.832418817904537 -0.596251568712670
H12_0 H -1.126244490503438 0.652725999763908 -0.471371702311795
H2_1 H -1.136276297241485 0.748379826245821 -0.965817048740085
N2_1 N -1.224104651841883 0.768174490629179 -1.064853821434425
C4_1 C -1.180218630717082 0.612299584944479 -1.163381638261920
C6_1 C -1.498399165820515 0.723692237963340 -1.069878817332587
C5_1 C -1.464014878941220 0.608459566096971 -1.205313378427595
H9_1 H -1.049303609094537 0.642577364907845 -1.247361279370230
H10_1 H -1.115913614033293 0.487349336815410 -1.107957890022716
H13_1 H -1.623612080792698 0.842450994014055 -1.078813814318599
H14_1 H -1.555884702612917 0.639562535544074 -0.979949357074576
H11_1 H -1.510671302774624 0.683859247548038 -1.303907287311246
H12_1 H -1.556679556638945 0.475172408951936 -1.210111858336823
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            197
# Energy:          -5877.9482380 kJ/mol
# Relative energy: 2.3242166 kJ/mol
# Density:         1.012510746 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_197
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 4_1/a'
_symmetry_Int_Tables_number 88
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -y,x+1/2,z+1/4
4 y+1/2,-x,z+3/4
5 -x,-y+1/2,-z+1/4
6 x+1/2,y,-z+3/4
7 y,-x,-z
8 -y+1/2,x+1/2,-z+1/2
9 x+1/2,y+1/2,z+1/2
10 -x,-y,z
11 -y+1/2,x,z+3/4
12 y,-x+1/2,z+1/4
13 -x+1/2,-y,-z+3/4
14 x,y+1/2,-z+1/4
15 y+1/2,-x+1/2,-z+1/2
16 -y,x,-z
_cell_length_a 23.814564576695563
_cell_length_b 23.814564576695563
_cell_length_c 5.283411182877089
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.020398158546781 0.584721556558503 -0.315224655493028
C4_0 C 0.030915931448814 0.643155361890549 -0.225925878325561
C6_0 C 0.015769978207579 0.605346207662126 -0.580888479706728
H2_0 H -0.016518970848773 0.566728017064298 -0.249804226795561
C5_0 C 0.043929549961457 0.661057729463244 -0.500949887646717
H9_0 H -0.006773688831907 0.663926705039257 -0.149312602888854
H10_0 H 0.064935764594593 0.647172941651169 -0.086467677757323
H13_0 H -0.027977955238252 0.611445595002151 -0.643195657267948
H14_0 H 0.037355714676800 0.579324131417090 -0.722202048235296
H11_0 H 0.024660004429822 0.699985444842398 -0.568650895858507
H12_0 H 0.089020310951036 0.662138131050734 -0.541638523440477
H9_1 H 0.158327671217725 0.622755854656132 -0.296557194713582
C4_1 C 0.201299551139023 0.619753231785964 -0.371171262305648
N2_1 N 0.227106128613927 0.674393157431376 -0.444635147510263
C5_1 C 0.208706050799685 0.598905526216223 -0.646498090002254
H10_1 H 0.226879120672216 0.595598589780400 -0.235697705447003
C6_1 C 0.250373344056233 0.648106623693426 -0.678532341584840
H2_1 H 0.258170757180788 0.689175382677291 -0.324038531851959
H11_1 H 0.170601446878299 0.604171992918597 -0.760407809172988
H12_1 H 0.225008061038643 0.556356902094562 -0.674177652145643
H13_1 H 0.247252583016052 0.674018936706197 -0.849922811192484
H14_1 H 0.294407581933760 0.634550160344800 -0.657528098635571
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            198
# Energy:          -5877.9345366 kJ/mol
# Relative energy: 2.3379179 kJ/mol
# Density:         0.9912340602 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_198
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.422323577596082
_cell_length_b 13.970774891943680
_cell_length_c 12.389940585592639
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.636158108280853
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.031314654191623 0.190929358090395 0.043652206275312
C4_0 C -0.044196770614904 0.280200421062428 0.109281590090118
C6_0 C 0.061961699040656 0.247674776507872 -0.051644730980850
H2_0 H 0.132926153383800 0.143293554919132 0.072326579900767
C5_0 C -0.042857784839033 0.340339036520234 0.004564243560767
H9_0 H -0.243849589322765 0.286195851009425 0.159751766477991
H10_0 H 0.159671600245535 0.291594002533987 0.161111101823714
H13_0 H -0.053516428625478 0.228020479545699 -0.128239088022222
H14_0 H 0.308269877653260 0.246018590965537 -0.063243177284602
H11_0 H -0.270103035957468 0.362919809328322 -0.022195793693385
H12_0 H 0.108951816852045 0.402242830667734 0.002799043136888
H2_1 H -0.366335288782609 0.108633193774892 0.087817491047853
N2_1 N -0.526705994548753 0.076660596222587 0.135332743822923
C4_1 C -0.467276906440283 0.090201053914934 0.253213188059577
C6_1 C -0.496364128652728 -0.028926789316103 0.149552339293422
C5_1 C -0.550888557447667 -0.015767329021450 0.271466847782324
H9_1 H -0.606069891406616 0.145373651030835 0.291141433744432
H10_1 H -0.227103843800860 0.104656901492271 0.273683566524746
H13_1 H -0.658872489993019 -0.072016655374277 0.101702904440920
H14_1 H -0.266050775560957 -0.055095071372417 0.134453099954577
H11_1 H -0.789498633301492 -0.024714495543637 0.290852113203174
H12_1 H -0.410171521013035 -0.057023691344527 0.328754746257159
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            199
# Energy:          -5877.9298836 kJ/mol
# Relative energy: 2.3425710 kJ/mol
# Density:         1.005049794 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_199
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.233350432723675
_cell_length_b 29.919575650769843
_cell_length_c 5.820864280769213
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 124.106415635985741
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.138717039617885 0.349461554563112 0.680226229012875
C4_0 C -0.164435858216154 0.305885045268839 0.788850499087397
C6_0 C 0.070544591932048 0.328423182277044 0.613932255785594
H2_0 H -0.340188397936655 0.362816885005562 0.511509612678360
C5_0 C 0.137386580513910 0.290786810908940 0.822428990644696
H9_0 H -0.166504100867962 0.308198077933639 0.976288701438887
H10_0 H -0.364142380434103 0.285663675548664 0.632966314790607
H13_0 H 0.262992567761209 0.349483349943949 0.653138395962669
H14_0 H -0.052065794511841 0.315682197009821 0.399207894143621
H11_0 H 0.341082154225050 0.298126891926686 1.030258217470280
H12_0 H 0.150296895948259 0.256483297957841 0.764867154355258
H2_1 H 0.163108880496739 0.385702042178175 1.008900763630524
N2_1 N 0.363210179759051 0.399180370215947 1.178596245189025
C4_1 C 0.580450773620473 0.418454004323284 1.116170509924761
C6_1 C 0.334586426542928 0.443808786258207 1.274913453005843
C5_1 C 0.639685986434372 0.457887950833602 1.311680010732239
H9_1 H 0.465424369337835 0.429343679294173 0.898342935477017
H10_1 H 0.775752939436698 0.396890191461239 1.168061737478314
H13_1 H 0.135747883512935 0.463447142546807 1.111989724235966
H14_1 H 0.327769943488194 0.443230542801464 1.460145023953205
H11_1 H 0.653820376737903 0.491514972077481 1.245838667760208
H12_1 H 0.839946331700918 0.451948084127244 1.523502520854764
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            200
# Energy:          -5877.9288665 kJ/mol
# Relative energy: 2.3435881 kJ/mol
# Density:         1.021198014 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_200
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 4.296824587831050
_cell_length_b 10.085240580817198
_cell_length_c 34.278791191630773
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.866311689364467 0.305201418717635 0.025415616535308
C4_0 C 0.748556339480708 0.435303073822237 0.040009933338393
C6_0 C 0.887729286848477 0.255535281692066 0.066250205585111
H2_0 H 0.707181724384298 0.254589851645743 0.008207564370753
C5_0 C 0.865725851287541 0.399696249912391 0.081339746398868
H9_0 H 0.851150456547369 0.522342728867901 0.025712674814907
H10_0 H 0.493063249580609 0.443447288998864 0.038516588839207
H13_0 H 1.101229623445740 0.199496437596000 0.072800870338418
H14_0 H 0.685964184496554 0.195243306691147 0.075138941948730
H11_0 H 1.093735535303245 0.442969539626630 0.087947115890687
H12_0 H 0.707969361626433 0.418516360650107 0.105803634473774
H12_1 H 0.718925562529436 0.167129041693341 0.150915074630338
C5_1 C 0.481884415675067 0.167398868507907 0.162704437809907
C4_1 C 0.467462375156734 0.221828997906846 0.204780984128098
C6_1 C 0.390350354393787 0.032430123461900 0.180756004102038
H11_1 H 0.324002190204654 0.210892337809869 0.141145705224442
N2_1 N 0.483288833555985 0.083147076156462 0.219906351329194
H9_1 H 0.243636294194480 0.270664336250805 0.211072956952263
H10_1 H 0.656360196674110 0.287474366548700 0.214513057917790
H13_1 H 0.138566016540585 0.012595575651456 0.178400715120786
H14_1 H 0.518192769864979 -0.055853622882940 0.170938323012092
H2_1 H 0.323996470272387 0.064862837824888 0.241929214145997
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            201
# Energy:          -5877.9288389 kJ/mol
# Relative energy: 2.3436157 kJ/mol
# Density:         0.9723265229 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_201
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 24.447720612104661
_cell_length_b 4.401818361294866
_cell_length_c 17.817007550925752
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 125.543258986140359
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.103117368874787 1.467526693402793 -0.856503854644837
C4_0 C -0.049499073896874 1.552885929081377 -0.868267346953771
C6_0 C -0.153748172658987 1.469722734448899 -0.958482462724744
H2_0 H -0.111262342479380 1.630575276056171 -0.821757476943789
C5_0 C -0.096005194449479 1.453971850303772 -0.970425108352938
H9_0 H -0.038996551814400 1.798941117471231 -0.860265870047663
H10_0 H -0.001809303250127 1.430834630439544 -0.823159059855962
H13_0 H -0.182221827868280 1.684692601813958 -0.984676191761521
H14_0 H -0.189818989249784 1.280339763204297 -0.985964057783419
H11_0 H -0.099089157397341 1.603048901158502 -1.021944079893112
H12_0 H -0.085865670484619 1.221355447033276 -0.981087576633273
H2_1 H -0.108578442194792 1.131055372074644 -0.791502757711077
N2_1 N -0.123785645568560 0.967702083392841 -0.765063441275111
C4_1 C -0.192632413067136 1.020715636208319 -0.789997304303805
C6_1 C -0.095606995820156 1.001284686623365 -0.665588682047733
C5_1 C -0.166608051094508 0.946075329349772 -0.689656622758588
H9_1 H -0.231788318401419 0.872946799097856 -0.845028210135242
H10_1 H -0.209177686282039 1.258980089920553 -0.808572113611632
H13_1 H -0.055917046259184 0.837798190386942 -0.619383105505946
H14_1 H -0.076968747411903 1.232706496856741 -0.638912683710753
H11_1 H -0.174785812429965 0.707794727428581 -0.681001993978676
H12_1 H -0.183301979702959 1.091069795265666 -0.656662609505934
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            202
# Energy:          -5877.9098724 kJ/mol
# Relative energy: 2.3625822 kJ/mol
# Density:         1.006421681 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_202
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 17.103321391188747
_cell_length_b 10.680165589060390
_cell_length_c 8.254858193525051
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.643515189410365
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.201575914762073 0.081159810090876 -0.099723524926633
C4_0 C -0.126356333508739 0.011081406950327 -0.101046360178849
C6_0 C -0.159269914099796 0.194572928801012 -0.038942151186477
H2_0 H -0.242798018814895 0.044949419526425 -0.022644642431640
C5_0 C -0.082057774965925 0.137085662589681 -0.097183344630447
H9_0 H -0.115082369203261 -0.044607069219942 0.009814832281738
H10_0 H -0.119115956456011 -0.050052248409236 -0.206797608923210
H13_0 H -0.159827052595324 0.204363223840981 0.094142811393073
H14_0 H -0.178800839610394 0.283460773706838 -0.093275515101917
H11_0 H -0.030178908775994 0.144434780718860 -0.017138494560601
H12_0 H -0.067662942260200 0.169470504522145 -0.218686553840441
H2_1 H -0.268052505301432 0.068756700491635 -0.292942535152259
N2_1 N -0.311319415968639 0.053621037636563 -0.381747234857062
C4_1 C -0.389759734705547 0.036048779492112 -0.309958203469908
C6_1 C -0.338674944395449 0.172124877028999 -0.461083447390653
C5_1 C -0.424079249610423 0.140500486268111 -0.420395507478621
H9_1 H -0.414427563446098 -0.058362891295283 -0.326607682146729
H10_1 H -0.390303112531396 0.059406596711060 -0.180078859781388
H13_1 H -0.325206049618145 0.179142064461595 -0.590258267548687
H14_1 H -0.316505217985706 0.256902658327739 -0.399553710576992
H11_1 H -0.458999512142692 0.105480218598780 -0.524044328592809
H12_1 H -0.457150509618473 0.214032153929758 -0.360326777828180
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            203
# Energy:          -5877.8997977 kJ/mol
# Relative energy: 2.3726569 kJ/mol
# Density:         1.03264229 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_203
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 5.340900623158180
_cell_length_b 7.934742955790250
_cell_length_c 34.663473615428082
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.085727958092125 0.869556703329710 0.903418147975056
C4_0 C 0.200762724510543 0.867326964531870 0.942568100268562
C6_0 C -0.143491451255068 0.787721938115754 0.919221598097980
H2_0 H 0.181051572949587 0.799209381625248 0.882910130193424
C5_0 C -0.061550220714682 0.839656525802138 0.960283162451012
H9_0 H 0.325438040399397 0.758496153012591 0.947281900283512
H10_0 H 0.302522098049365 0.982644906818643 0.950521678533562
H13_0 H -0.146768380186126 0.649834305468420 0.915281327163547
H14_0 H -0.320255295336248 0.839422492023003 0.908280924734329
H11_0 H -0.078460563738419 0.745705839493034 0.983254082783726
H12_0 H -0.149127312513683 0.957523593905401 0.969748956092337
H2_1 H 0.075255341001290 1.070840390599384 0.869733434584447
N2_1 N 0.103809905291957 1.158224804392910 0.847926463462990
C4_1 C 0.163902434612898 1.076128452383401 0.810283591206348
C6_1 C -0.131311219011843 1.229474775408938 0.831272720271807
C5_1 C -0.043383523862314 1.180536641114159 0.790282375702746
H9_1 H 0.127289396223088 0.939590974736708 0.810214014215304
H10_1 H 0.356970649606832 1.097052949716181 0.800346017925592
H13_1 H -0.302239170686134 1.162824007379748 0.840351051122816
H14_1 H -0.157890954870402 1.364542917598075 0.837001039155049
H11_1 H -0.177142518157759 1.110265309556420 0.772578628227727
H12_1 H 0.028021520433376 1.287143945786255 0.773473932330854
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            204
# Energy:          -5877.8953150 kJ/mol
# Relative energy: 2.3771396 kJ/mol
# Density:         1.019575517 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_204
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 17.302583724934117
_cell_length_b 10.809588760879649
_cell_length_c 8.013151779455885
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 83.081862609619137
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.799000275078724 0.080523946164933 -0.515736635727465
C4_0 C -0.866091808546535 -0.003481102716987 -0.532037195040637
C6_0 C -0.848916657673279 0.190219892192711 -0.538730768995955
H2_0 H -0.753597143841336 0.068997147301088 -0.611300539601096
C5_0 C -0.922133565663474 0.107947311756504 -0.503013058129719
H9_0 H -0.864793899134417 -0.044099654701565 -0.658505853570851
H10_0 H -0.873125206732285 -0.078778393857675 -0.439070234340576
H13_0 H -0.841282174920748 0.226775602655068 -0.668203775573455
H14_0 H -0.842159428926689 0.267158479730620 -0.452252839966800
H11_0 H -0.967110515074818 0.117260029377112 -0.587250922106441
H12_0 H -0.949553124626785 0.114779442764675 -0.372670047444019
H2_1 H -0.722681235526465 0.016473695212010 -0.368201766605272
N2_1 N -0.683569803617505 -0.041178647438885 -0.318377633075921
C4_1 C -0.670941801408596 -0.161103035953466 -0.410146003304306
C6_1 C -0.600113812016045 -0.008834908720968 -0.366253620472890
C5_1 C -0.582371001237619 -0.146519536702363 -0.406234111084506
H9_1 H -0.699591994556170 -0.241172946459692 -0.344814575827235
H10_1 H -0.687064459280776 -0.157346038265760 -0.539022552350976
H13_1 H -0.571450255346980 0.034468635435529 -0.265908097493329
H14_1 H -0.590579820920283 0.049742606570837 -0.479389640690351
H11_1 H -0.561839620796023 -0.195781038696271 -0.300519867426008
H12_1 H -0.543979920452410 -0.167970374803937 -0.521269016911412
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            205
# Energy:          -5877.8944083 kJ/mol
# Relative energy: 2.3780463 kJ/mol
# Density:         0.967102686 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_205
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.366455278277266
_cell_length_b 12.589832194906059
_cell_length_c 14.269097095222520
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.909340549461518
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.466488224821740 0.721072879305282 -0.482943130918310
C4_0 C -0.555104944456965 0.755537393794478 -0.578596886074452
C6_0 C -0.473151162037926 0.833686830916141 -0.450812094401355
H2_0 H -0.629292172717328 0.673817837594438 -0.448802523665281
C5_0 C -0.462300341175151 0.870602612670930 -0.554156869900000
H9_0 H -0.429477505972939 0.716139676232981 -0.636385977584879
H10_0 H -0.802852227275936 0.747616059468535 -0.590590801549236
H13_0 H -0.281627471996020 0.856709028161963 -0.406118793952287
H14_0 H -0.689752064601481 0.855561927701457 -0.414595091899756
H11_0 H -0.229863505042874 0.890386977038653 -0.578625337401178
H12_0 H -0.618366107323570 0.934294027398690 -0.574279620432063
H2_1 H -0.128713408190098 0.645253578140639 -0.428308267326813
N2_1 N 0.030133202519452 0.607850245098383 -0.386331873432014
C4_1 C -0.015255168128855 0.490881058653894 -0.377583358831149
C6_1 C -0.034153970278755 0.620251054945516 -0.284018033900549
C5_1 C 0.029221145786184 0.500402828639010 -0.270657387840324
H9_1 H -0.249348068550977 0.465757106410112 -0.394933960868950
H10_1 H 0.148546069202521 0.442104508562916 -0.418024999989382
H13_1 H -0.274967145011843 0.640992826002669 -0.267862613473448
H14_1 H 0.114880229805834 0.677056616477585 -0.248213044223196
H11_1 H -0.126968458250527 0.455622030868378 -0.224503361037809
H12_1 H 0.266127541584158 0.484675015984654 -0.250651765431404
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            206
# Energy:          -5877.8942656 kJ/mol
# Relative energy: 2.3781889 kJ/mol
# Density:         1.025166507 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_206
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 35.096840147622316
_cell_length_b 5.310360957808679
_cell_length_c 8.067439309221207
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.225082071553601
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.097106600514052 0.410653683152453 0.478676430262079
C4_0 C 0.083552635878980 0.170334752399410 0.544525100029738
C6_0 C 0.057076976481474 0.513602172590687 0.459749751927724
H2_0 H 0.117614725476960 0.508258756532564 0.562604508767870
C5_0 C 0.041537324921878 0.242352739347169 0.466739919009846
H9_0 H 0.095679126880373 -0.000981488974316 0.498210073541046
H10_0 H 0.088169611283746 0.162369339242365 0.683231282660233
H13_0 H 0.047438113677639 0.623230463913024 0.344352077041345
H14_0 H 0.052365380802778 0.626938746981231 0.568891153619461
H11_0 H 0.032447464975859 0.161121083717603 0.340983146980220
H12_0 H 0.018994670905892 0.209327551205319 0.542090209633964
H2_1 H 0.131836006220131 0.341096990042745 0.317717673818794
N2_1 N 0.153614202478052 0.310334238024970 0.248450255031921
C4_1 C 0.192061052725341 0.408339792888293 0.332841361569846
C6_1 C 0.169329188922316 0.048405219062703 0.261172334842209
C5_1 C 0.210909400647604 0.155378115585735 0.297880596417769
H9_1 H 0.193459469823364 0.445690510470714 0.468227329363187
H10_1 H 0.201916364274310 0.577466262863439 0.274383143298329
H13_1 H 0.161873454623500 -0.058973860610504 0.367865581587344
H14_1 H 0.161331585267464 -0.065325269741116 0.146631047345720
H11_1 H 0.231239674812611 0.070661772539589 0.401444460690633
H12_1 H 0.224409037531314 0.161941803355823 0.185452744892685
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            207
# Energy:          -5877.8873943 kJ/mol
# Relative energy: 2.3850603 kJ/mol
# Density:         0.9758253532 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_207
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 4.378855259525642
_cell_length_b 9.632521437097765
_cell_length_c 18.427511037068729
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 1.008431838281087 0.002130675916689 0.903808104772034
C4_0 C 1.021126070072907 -0.086811884063601 0.837718536829049
C6_0 C 1.102437046939998 -0.118445590491811 0.949251560533418
H2_0 H 1.168267053778345 0.082021321216717 0.902709417752755
C5_0 C 1.016430321397284 -0.217468683979457 0.886385628666665
H9_0 H 0.830436476494498 -0.072226412830803 0.799643691480040
H10_0 H 1.237220929997923 -0.075915101893503 0.807538478718905
H13_0 H 0.976208114702906 -0.129409229612670 1.000482640488153
H14_0 H 1.349222967206546 -0.119249225016497 0.961269729530173
H11_0 H 0.786834180874275 -0.261184395965861 0.892529098640110
H12_0 H 1.176517872215529 -0.301095901352903 0.873249670918420
H2_1 H 0.668804507941860 0.129608668378336 0.902946949865698
N2_1 N 0.506979396616048 0.203755534966414 0.889012475448922
C4_1 C 0.554287566149260 0.343068357271999 0.922331592500928
C6_1 C 0.557158123491174 0.264246520432361 0.815605968766995
C5_1 C 0.497566553653046 0.410398543888127 0.847307710757600
H9_1 H 0.396112374890946 0.368789265568413 0.966553688850344
H10_1 H 0.789869652851018 0.359494028633578 0.941766691390231
H13_1 H 0.401212824875128 0.226139772771180 0.773235526956627
H14_1 H 0.793995486128931 0.251873796635903 0.796190009241433
H11_1 H 0.259843792320716 0.443450354760587 0.840237484510874
H12_1 H 0.649931513621785 0.494591124831051 0.830458559511849
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            208
# Energy:          -5877.8857926 kJ/mol
# Relative energy: 2.3866620 kJ/mol
# Density:         1.037749258 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_208
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 35.942514606174406
_cell_length_b 4.357491807100627
_cell_length_c 9.685359388048994
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 74.502674650072876
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.344976930603106 -0.228210321101217 -0.652348717995083
C4_0 C -0.331039230810464 -0.238699181809076 -0.520246309262682
C6_0 C -0.305927023016204 -0.324810688716872 -0.739169747992640
H2_0 H -0.366687947140147 -0.385533329663244 -0.650307228821654
C5_0 C -0.289013938971389 -0.228185776174328 -0.614831882254756
H9_0 H -0.341058200209219 -0.050097308131143 -0.444153628231419
H10_0 H -0.337739143514416 -0.457325745001474 -0.461778594335659
H13_0 H -0.295381624350491 -0.204691468483325 -0.842084293531354
H14_0 H -0.303687685797904 -0.574175867065332 -0.758969846690273
H11_0 H -0.277272559043757 0.005352471829097 -0.628030158039204
H12_0 H -0.268063790959009 -0.382136872020786 -0.587037970417515
H2_1 H -0.382822130587518 0.114230605177411 -0.635858588712882
N2_1 N -0.404370224643269 0.271728397097494 -0.593107498237510
C4_1 C -0.418239123054592 0.254208028729510 -0.433499098074872
C6_1 C -0.443589816290064 0.181329953649010 -0.602988534512951
C5_1 C -0.460253686548504 0.273307951107016 -0.444348714081365
H9_1 H -0.407773348772872 0.437214973211396 -0.375458377821269
H10_1 H -0.411999678942199 0.031443101887558 -0.390744339133232
H13_1 H -0.453987305660953 0.306573248712180 -0.683937787716431
H14_1 H -0.446233243053969 -0.067117534735167 -0.619916191471536
H11_1 H -0.471497234189405 0.508407197976698 -0.432334474823276
H12_1 H -0.481535059175888 0.119991922434967 -0.376196821913495
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            209
# Energy:          -5877.8843291 kJ/mol
# Relative energy: 2.3881255 kJ/mol
# Density:         1.020335103 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_209
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -x,y+1/2,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 9.215279734459056
_cell_length_b 21.959832715020305
_cell_length_c 7.346643551463773
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.447747213319557 0.128741999852948 0.249524670793229
C4_0 C 0.413372510646478 0.194908182910097 0.260854586336265
C6_0 C 0.605691789570496 0.142466550854923 0.262748576154596
H2_0 H 0.415274547244605 0.108341742865352 0.128801748233258
C5_0 C 0.568637304972962 0.207207632476528 0.331314196592816
H9_0 H 0.391778951915320 0.216300549613603 0.127663628703301
H10_0 H 0.322989528031920 0.206230934608912 0.352699479188064
H13_0 H 0.661776077238968 0.142695248841972 0.130013410089753
H14_0 H 0.666534850854999 0.112698778716039 0.355745702758610
H11_0 H 0.627600557942436 0.245347539099933 0.270465873938108
H12_0 H 0.573928370816407 0.211099143848974 0.479805569948330
H2_1 H 0.265853404597286 0.094198829707004 0.372494637570796
N2_1 N 0.157026046696985 0.084183610175096 0.386809391966860
C4_1 C 0.061630968463999 0.118821116108831 0.258753017260178
C6_1 C 0.114244642925794 0.026210433134647 0.295051615951717
C5_1 C -0.017457452983878 0.059016848497126 0.209886175077114
H9_1 H -0.002125319244709 0.155226525035643 0.323320934123646
H10_1 H 0.120281510306391 0.137856809426693 0.141322811286569
H13_1 H 0.092903359870420 -0.012007116261038 0.387623173244384
H14_1 H 0.193261235948384 0.011688634513634 0.191279326906160
H11_1 H -0.117210352554153 0.052272776857815 0.288349067747018
H12_1 H -0.038930876508585 0.050759359151110 0.065622272069240
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            210
# Energy:          -5877.8695323 kJ/mol
# Relative energy: 2.4029222 kJ/mol
# Density:         0.9976624657 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_210
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.273774943023143
_cell_length_b 8.932190367448483
_cell_length_c 9.483835018144486
_cell_angle_alpha 111.520188691449547
_cell_angle_beta 68.768561194704986
_cell_angle_gamma 88.029539886610905
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.648072546258069 0.681888402056029 0.145378217214637
C4_0 C 0.352392851707043 0.725500704839976 0.175299789094562
C6_0 C 0.625863888396599 0.845981174542852 0.273498788914673
H2_0 H 0.696804864142516 0.582409300670335 0.168460691865975
C5_0 C 0.362951900242633 0.908510793472143 0.259228894174658
H9_0 H 0.310169307666361 0.685121996898658 0.063307645696612
H10_0 H 0.209118140436953 0.682523476564009 0.263375598967437
H13_0 H 0.805695381102306 0.904372327244213 0.240935581245732
H14_0 H 0.580519062020023 0.846310800262170 0.396626628867114
H11_0 H 0.408270260924553 0.969218812349589 0.173621134830789
H12_0 H 0.186891955045393 0.985325942074594 0.374507213119356
H2_1 H 0.949511521588738 0.634694268178168 -0.067246253509313
N2_1 N 1.115801593411399 0.612921852093170 -0.178058403929115
C4_1 C 1.035763885177483 0.576036825597610 -0.320984053191294
C6_1 C 1.201302928306113 0.765235151353542 -0.193849951222913
C5_1 C 1.205685977414921 0.700013120369955 -0.370064234455285
H9_1 H 0.811647967614921 0.613271614639958 -0.283715017989363
H10_1 H 1.100984140027531 0.447133847527578 -0.410392179777161
H13_1 H 1.040667880761725 0.876474448370397 -0.107444851970555
H14_1 H 1.397345798762257 0.787613353479110 -0.181233293244501
H11_1 H 1.108680216957716 0.785579857081354 -0.402314048581670
H12_1 H 1.413151238557444 0.641060038771185 -0.467566231521475
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            211
# Energy:          -5877.8490517 kJ/mol
# Relative energy: 2.4234029 kJ/mol
# Density:         1.031988488 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_211
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -x,y+1/2,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 5.302748762091190
_cell_length_b 34.575565213008737
_cell_length_c 8.017226532039153
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.558632043058183 0.403869987692185 0.175891484418117
C4_0 C -0.295968230588695 0.419417314156351 0.175890681540170
C6_0 C -0.655641295826975 0.442326859598565 0.120755380648344
H2_0 H -0.589724491986001 0.382098476370351 0.089394972979687
C5_0 C -0.402181270976204 0.461009755583977 0.171278951140376
H9_0 H -0.182764917596825 0.411343771129245 0.285121445484171
H10_0 H -0.188064324219367 0.411947447540599 0.062923712767922
H13_0 H -0.825163210125238 0.452244274216840 0.186873412592398
H14_0 H -0.692296287679032 0.443781785921110 -0.014455915117830
H11_0 H -0.409162382943393 0.474452105009991 0.294976111723176
H12_0 H -0.316463670459172 0.481310809091305 0.083208093673378
H2_1 H -0.742732007895103 0.367949961957357 0.333178118275102
N2_1 N -0.839447313134002 0.347289955762672 0.401356533046052
C4_1 C -1.079702279204293 0.333529904999921 0.324801737293311
C6_1 C -0.734276486590479 0.307455246059849 0.388433971066028
C5_1 C -1.005058380295780 0.291598252160113 0.369381924235536
H9_1 H -1.088692224449094 0.338277519502017 0.188935588751459
H10_1 H -1.251587664613329 0.345364024085467 0.381484638239210
H13_1 H -0.620955993159192 0.303017679989304 0.274645477861647
H14_1 H -0.623424477102830 0.297848640097276 0.496527910418643
H11_1 H -1.037019922867806 0.269140823240853 0.275533852908618
H12_1 H -1.085824417560839 0.282189380754251 0.488571732967732
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            212
# Energy:          -5877.8476065 kJ/mol
# Relative energy: 2.4248481 kJ/mol
# Density:         0.9698135534 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_212
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 9.593865517444225
_cell_length_b 18.483866669854049
_cell_length_c 4.410264626255048
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.746390500205690 0.404104460329378 0.116164409577603
C4_0 C 0.834817058567262 0.337860588732915 0.122424259038242
C6_0 C 0.868780088029809 0.448018611376253 0.019750315403102
H2_0 H 0.667488351100588 0.401700061932634 -0.045356202485188
C5_0 C 0.966817888418143 0.385837393217901 0.118324987176954
H9_0 H 0.818670059100334 0.303070007111048 0.321528412103707
H10_0 H 0.824502071859746 0.304382544034164 -0.083362747173986
H13_0 H 0.879704840194943 0.500092042155576 0.137755486007660
H14_0 H 0.871360034092444 0.457996423199596 -0.226771313063661
H11_0 H 1.010998010791438 0.394198774620533 0.344725052092919
H12_0 H 1.050546342776506 0.370612799939992 -0.037901846800401
H2_1 H 0.619099515314687 0.403510922903319 0.454288871009359
N2_1 N 0.545903608150218 0.388755397899377 0.616355286244521
C4_1 C 0.485346259240587 0.315636132861415 0.563670233296562
C6_1 C 0.405440960820294 0.421828880224237 0.575968296974334
C5_1 C 0.338858437989895 0.346707993741258 0.630420806717450
H9_1 H 0.495983327479846 0.297244613285933 0.326703385479817
H10_1 H 0.525148922053316 0.272886233309862 0.714099814486471
H13_1 H 0.387162414643242 0.441844299059842 0.343617663892240
H14_1 H 0.380375039494624 0.465430186608306 0.735971605379428
H11_1 H 0.253157004570852 0.330241490462023 0.481612539577109
H12_1 H 0.307821394869977 0.338784048417993 0.867350400465757
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            213
# Energy:          -5877.8461522 kJ/mol
# Relative energy: 2.4263024 kJ/mol
# Density:         1.044879795 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_213
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 17.287797483669941
_cell_length_b 4.355180501891994
_cell_length_c 19.282226969831477
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.809499296184075 0.281204533439332 0.502206108222291
C4_0 C -0.887484394356785 0.181208580682390 0.478039234469160
C6_0 C -0.837295116094128 0.267429794226395 0.575533099666191
H2_0 H -0.765627487089217 0.125764432123465 0.492159650243808
C5_0 C -0.921541340051387 0.274990456657396 0.549042014837876
H9_0 H -0.909020603229910 0.301224260218565 0.431732893756105
H10_0 H -0.891182579166000 -0.068432257345421 0.469076251454149
H13_0 H -0.817663284106291 0.455823377945957 0.609057890832809
H14_0 H -0.823245874731231 0.048440536961215 0.601177676545445
H11_0 H -0.945691581755978 0.507679179679912 0.548493693826472
H12_0 H -0.963076420157639 0.118784655399362 0.573305509844337
H14_1 H -0.822844858768502 0.553809199063968 0.353477256687094
C6_1 C -0.836839015682308 0.763367599217586 0.324022990603502
N2_1 N -0.809698783952040 0.755856946150396 0.250508936429572
C5_1 C -0.921379183399381 0.767487284333708 0.298159511125913
H13_1 H -0.816652627030701 0.962274719110827 0.353946726455683
C4_1 C -0.888409109376339 0.659190642511087 0.227773388369225
H2_1 H -0.766613442246082 0.596041595870619 0.241361038367885
H11_1 H -0.945485253871784 0.999927006133819 0.295807930452255
H12_1 H -0.962719779870072 0.616234534116693 0.324260575505118
H9_1 H -0.909707585028086 0.774104979034940 0.180711200336615
H10_1 H -0.893683695782986 0.408976452626464 0.220563565318933
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            214
# Energy:          -5877.8447714 kJ/mol
# Relative energy: 2.4276832 kJ/mol
# Density:         1.000039703 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_214
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.225977370100559
_cell_length_b 15.214556017008876
_cell_length_c 5.141630491971723
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 111.935050142993944
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.178297055931790 0.300097658087963 0.182301823022948
C4_0 C -0.050461856835595 0.387593369266043 0.276802373688074
C6_0 C -0.456445528542072 0.339289085187039 0.117817720228230
H2_0 H -0.147404055700607 0.272013221377130 0.012512752203436
C5_0 C -0.318151742465767 0.416942687104548 0.313552019663434
H9_0 H 0.141032968177451 0.386338047137950 0.463750746111299
H10_0 H -0.012716057464255 0.425242232878324 0.110842495676417
H13_0 H -0.602240321877840 0.297931412316051 0.170802576559831
H14_0 H -0.556955040755963 0.360366179322201 -0.102832328151746
H11_0 H -0.308003372179523 0.406139253555289 0.527945775111357
H12_0 H -0.395325690335506 0.483223144952063 0.245581712435569
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            215
# Energy:          -5877.8425393 kJ/mol
# Relative energy: 2.4299153 kJ/mol
# Density:         1.027964855 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_215
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 7.761108625615599
_cell_length_b 5.242740561321021
_cell_length_c 18.133736038907283
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.645051977535900
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.369752425852922 0.169811394600518 0.140156545002230
C4_0 C -0.319777516884531 0.263264937467943 0.065435648151063
C6_0 C -0.367237920508457 -0.097779858927684 0.112460176638299
H2_0 H -0.489788328932912 0.230284953051171 0.158734854524691
C5_0 C -0.262107419798326 -0.009592750249075 0.044468217515368
H9_0 H -0.430156388724612 0.329389998901914 0.032413028130607
H10_0 H -0.220925848317698 0.413045170070889 0.064921995163179
H13_0 H -0.495456038178873 -0.170204688740820 0.096986349365801
H14_0 H -0.307875773850054 -0.236616514470222 0.149884753191048
H11_0 H -0.301863813347132 -0.082788517380296 -0.009318615029640
H12_0 H -0.123155798737129 -0.038354459539794 0.050742140330672
H2_1 H -0.284111688693145 0.244472366261972 0.245385207448169
N2_1 N -0.280044366904261 0.318080256643406 0.298214829444961
C4_1 C -0.126650114046731 0.253803007800339 0.343572171598665
C6_1 C -0.232943187935907 0.593070785951483 0.301623321070531
C5_1 C -0.119680677829038 0.534678039302389 0.369355483531484
H9_1 H -0.011543691380127 0.200496314096818 0.311157630104524
H10_1 H -0.149134118777025 0.106278603551600 0.385516958879283
H13_1 H -0.154661448073585 0.656683484162628 0.254052619646639
H14_1 H -0.341776651385566 0.724854074412914 0.308285358562477
H11_1 H 0.006858041624127 0.626079728280704 0.371814767225865
H12_1 H -0.188319203030552 0.564884945857862 0.421652672712587
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            216
# Energy:          -5877.8418765 kJ/mol
# Relative energy: 2.4305781 kJ/mol
# Density:         0.9717374317 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_216
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 20.111596327432281
_cell_length_b 4.400528896832909
_cell_length_c 8.962961384956712
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.268650059198080
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.376307403207883 1.098590837881889 0.281850992821137
C4_0 C 0.307227282590920 1.155637177516258 0.194755955535442
C6_0 C 0.404650726693734 1.130851453649449 0.140047932587256
H2_0 H 0.391955731639010 1.261673244075289 0.364617355306419
C5_0 C 0.333103186799502 1.079978402949362 0.046790952886359
H9_0 H 0.267484264211106 1.009861892368919 0.226064010548711
H10_0 H 0.291269684283630 1.394874234809534 0.199274968495705
H13_0 H 0.444109861438401 0.965048158785249 0.126891464929364
H14_0 H 0.423988055739957 1.361121838479293 0.124126519419137
H11_0 H 0.324030654216045 0.842057072074869 0.013187857385808
H12_0 H 0.316840178305290 1.226270780120196 -0.051691061320888
H2_1 H 0.388664115258864 0.761917748701431 0.420296332164216
N2_1 N 0.396649053159894 0.596832329153175 0.504582178439103
C4_1 C 0.449826660743235 0.678499419932951 0.636562963915940
C6_1 C 0.345065427566553 0.591880057764918 0.604876150890714
C5_1 C 0.402486798573315 0.572425584424331 0.744586481475181
H9_1 H 0.497981594126235 0.558210006179844 0.641696341673236
H10_1 H 0.460113282437143 0.924746175827166 0.644509309544682
H13_1 H 0.309180148356695 0.401167908830171 0.584549877983525
H14_1 H 0.316001223992964 0.805287391517082 0.602063238686867
H11_1 H 0.412858166610964 0.338413583398769 0.783765523313263
H12_1 H 0.398541168014440 0.717202841259854 0.841894833699163
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            217
# Energy:          -5877.8385122 kJ/mol
# Relative energy: 2.4339424 kJ/mol
# Density:         0.9718199587 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_217
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 20.087109777090465
_cell_length_b 4.407985332723709
_cell_length_c 17.901268641160442
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 79.993022144149577
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.377650071376394 0.025335613568082 0.141021725206149
C4_0 C -0.405294641373795 -0.012293842013223 0.069595993136056
C6_0 C -0.307853128129280 -0.015616077821070 0.098044928540757
H2_0 H -0.391908679945119 -0.139906255799168 0.182146284461100
C5_0 C -0.334212387569051 0.054791381143727 0.023821786876465
H9_0 H -0.422058213418903 -0.246260991848579 0.060889300472793
H10_0 H -0.446464209855077 0.144322857693940 0.062959830206814
H13_0 H -0.289291823571823 -0.250812394203951 0.099804773225516
H14_0 H -0.269892209972136 0.138415056174662 0.114545398341739
H11_0 H -0.316004936715636 -0.086804233685085 -0.025757891712309
H12_0 H -0.327826547740554 0.294026492015154 0.007632042527072
H2_1 H -0.389687158181698 0.360614331737142 0.209875408814557
N2_1 N -0.396532988836077 0.525330113234096 0.252104762162650
C4_1 C -0.344425304125591 0.523822715760314 0.301979146303155
C6_1 C -0.449607852473668 0.446741882353253 0.318297370616177
C5_1 C -0.401288575953946 0.546740724591545 0.372112787493450
H9_1 H -0.316269685970261 0.308030116900921 0.300214349366464
H10_1 H -0.307703919669718 0.710970383471114 0.291826602535186
H13_1 H -0.460896678384248 0.201758121857540 0.322094187020961
H14_1 H -0.497338408236131 0.570931211012421 0.321235863561277
H11_1 H -0.397642635742671 0.400689799115640 0.420695403931138
H12_1 H -0.410446769984659 0.780739736882651 0.391911633001180
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            218
# Energy:          -5877.8286814 kJ/mol
# Relative energy: 2.4437731 kJ/mol
# Density:         1.032188247 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_218
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 5.286948129369717
_cell_length_b 8.011087013837976
_cell_length_c 34.698758736778636
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.062125843738503 0.825464680373705 0.595768573096892
C4_0 C 0.157517906213739 0.883563860540777 0.557546338485795
C6_0 C -0.201363798039354 0.822289055685481 0.580281660626763
H2_0 H 0.089526775952066 0.912262551603567 0.617537331399239
C5_0 C -0.095582722833427 0.831250690501763 0.538834902549434
H9_0 H 0.191341680520105 1.019254400747128 0.556469826468811
H10_0 H 0.328856370085320 0.819519399757851 0.547444584222372
H13_0 H -0.313501990043090 0.933083616843325 0.588156615652492
H14_0 H -0.310899841144103 0.710721404047365 0.587962703503258
H11_0 H -0.184350813337303 0.919926225012454 0.519016407867858
H12_0 H -0.085506605640415 0.708668894152677 0.524906861140395
H2_1 H 0.250778855729219 0.670067874007916 0.631737259218630
N2_1 N 0.348236377879601 0.601583705391372 0.652226243554915
C4_1 C 0.589202328625534 0.677842467780816 0.665995936043508
C6_1 C 0.243208356471956 0.612905011555443 0.691959710314750
C5_1 C 0.514979778084026 0.631921818265454 0.707739567669122
H9_1 H 0.598200296428255 0.813969326557402 0.661497578939062
H10_1 H 0.761471754219940 0.621585946384018 0.654049949217860
H13_1 H 0.128894673781513 0.726323472697635 0.696639178020824
H14_1 H 0.132546426449987 0.504157992552602 0.701334048561364
H11_1 H 0.547084662025009 0.725384672446926 0.730224645755386
H12_1 H 0.596564093687450 0.512535662668366 0.716933717783496
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            219
# Energy:          -5877.8248062 kJ/mol
# Relative energy: 2.4476484 kJ/mol
# Density:         1.030087308 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_219
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'A b a 2'
_symmetry_Int_Tables_number 41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/2,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 34.986902100322069
_cell_length_b 9.763671764883451
_cell_length_c 4.310986378971200
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.720250756495926 -0.002937667049427 0.082869866911181
C4_0 C 0.681587867637869 -0.049150592500214 -0.017823648820976
C6_0 C 0.706719499905054 0.142131278471055 0.084104439057312
H2_0 H 0.741802790215687 -0.021416026915288 -0.076035036849416
C5_0 C 0.664951038444293 0.090904235775147 0.081116004855454
H9_0 H 0.679536465641885 -0.066371604800570 -0.269973603667000
H10_0 H 0.670878316553155 -0.140801913178933 0.102353366624397
H13_0 H 0.714267444722273 0.199488475485566 -0.127336346925526
H14_0 H 0.716035714062319 0.202153623406699 0.285736198062611
H11_0 H 0.645155037469166 0.140928634499576 -0.079469106631559
H12_0 H 0.652101574070653 0.088909786179033 0.312985831672621
H11_1 H 0.596956063007154 -0.143574863049859 -0.106774953230170
C5_1 C 0.584536300935722 -0.134875071569056 -0.339251378832209
H12_1 H 0.605106391492535 -0.083776307229396 -0.491704756605256
C4_1 C 0.566858166100639 -0.270559559490073 -0.456076860553520
C6_1 C 0.543244374382732 -0.078615208514283 -0.336142234673434
N2_1 N 0.528287076053246 -0.221059941937575 -0.361851096292508
H9_1 H 0.576097881934923 -0.365369632969711 -0.340923524543918
H10_1 H 0.569828957180443 -0.284253452741051 -0.708848455322034
H13_1 H 0.533937646307815 -0.023855556615132 -0.126859679926126
H14_1 H 0.536776742385502 -0.014087299657698 -0.539310911857653
H2_1 H 0.507240097813928 -0.233674286743342 -0.529151705052271
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            220
# Energy:          -5877.8247510 kJ/mol
# Relative energy: 2.4477036 kJ/mol
# Density:         1.015651949 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_220
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.830055485387543
_cell_length_b 5.138833788778285
_cell_length_c 16.987299699441092
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 75.654149750964606
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -1.156875173887397 0.229732679852904 0.566810744444173
C4_0 C -1.308323018957372 0.303585738396846 0.623242072054533
C6_0 C -1.190132153402862 -0.049099781758727 0.588283771826838
H2_0 H -1.058518108584745 0.305729080764124 0.581259980764208
C5_0 C -1.365113098967375 0.020377245348514 0.619637007591025
H9_0 H -1.297457714708137 0.356806909461709 0.684619443926659
H10_0 H -1.372487335942243 0.458648442038378 0.601024408522928
H13_0 H -1.139040432992248 -0.115716919312350 0.637785459735437
H14_0 H -1.155691408324978 -0.185442943286615 0.537381483452449
H11_0 H -1.430542218283624 -0.069461363539366 0.676304250674272
H12_0 H -1.429811780458368 -0.005732719496051 0.572811930266171
H2_1 H -1.133576621344044 0.379713440144863 0.454939971914778
N2_1 N -1.132836766865194 0.500940427183884 0.406020667092934
C4_1 C -1.286011702235760 0.630107708448765 0.411176815399338
C6_1 C -1.143709889004381 0.368199861793285 0.329569451110456
C5_1 C -1.271284515628164 0.564506862550136 0.320922049076528
H9_1 H -1.385302188387282 0.528695366154309 0.451928498760771
H10_1 H -1.290712173277187 0.836597167827731 0.428556079600833
H13_1 H -1.188661291173706 0.167384418217720 0.339097832486349
H14_1 H -1.034665120796687 0.366084649328258 0.281331163947317
H11_1 H -1.374830101370109 0.486644308639767 0.304763669513180
H12_1 H -1.224717808403000 0.726784383043469 0.280219715937107
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            221
# Energy:          -5877.8189842 kJ/mol
# Relative energy: 2.4534704 kJ/mol
# Density:         1.035966708 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_221
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 5.348943787247094
_cell_length_b 7.458483622711347
_cell_length_c 9.178299631317994
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.331311176199847
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.664489648198278 0.014383448889771 -0.274087359807160
C4_0 C -0.924936765533147 0.021850794493064 -0.219733721055266
C6_0 C -0.562530595149938 0.015800299095159 -0.121465617680837
H2_0 H -0.613662526244902 0.124719853958696 -0.335099775394727
C5_0 C -0.826654899128475 -0.023817602813983 -0.064395716909306
H9_0 H -1.010815203506608 0.155988614386244 -0.227225909767717
H10_0 H -1.054001508655498 -0.074621054461466 -0.271792842600818
H13_0 H -0.489764266895410 0.147295213497054 -0.085811297761496
H14_0 H -0.417373543487862 -0.085575984533912 -0.099052732584411
H11_0 H -0.891570228647907 0.061023355239083 0.024322973101734
H12_0 H -0.854087003237097 -0.164643866988109 -0.034596308378539
H2_1 H -0.544359173542618 -0.123518150779549 -0.463483136766451
N2_1 N -0.463579349135681 -0.141018774136136 -0.563409792234810
C4_1 C -0.222006968654610 -0.042271156785765 -0.576656262080262
C6_1 C -0.575536701989728 -0.026440255623726 -0.681436960016325
C5_1 C -0.309637516607345 0.025456237055371 -0.728484191895860
H9_1 H -0.201846721807968 0.068731481542074 -0.498231398146837
H10_1 H -0.054504657407702 -0.127259823717497 -0.568987419829473
H13_1 H -0.678639634859716 0.089823887593581 -0.639633180746443
H14_1 H -0.696108852389200 -0.098844179983304 -0.760040782663879
H11_1 H -0.277508200891121 0.167105397688489 -0.752298295435157
H12_1 H -0.242287999242282 -0.058179716315140 -0.817616190756141
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            222
# Energy:          -5877.8166370 kJ/mol
# Relative energy: 2.4558176 kJ/mol
# Density:         1.036119538 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_222
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 17.284264728580869
_cell_length_b 4.386461609404182
_cell_length_c 19.310532145148027
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.309149157207689 0.514902247655074 0.624122161794930
C4_0 C -0.336728971595963 0.522228358306304 0.697395857713634
C6_0 C -0.388034232437118 0.423227859713162 0.600955571499746
H2_0 H -0.266443059745139 0.354418970774057 0.615045277370312
C5_0 C -0.421080312962711 0.531941671442389 0.671114996486635
H9_0 H -0.323723186639381 0.312466653676341 0.726568185136055
H10_0 H -0.315969422870903 0.717665362046139 0.727660148501801
H13_0 H -0.394121072793183 0.175096810002692 0.593690283596203
H14_0 H -0.408655625215279 0.538533710922916 0.553875025379009
H11_0 H -0.463231201213733 0.383916303750126 0.696781979170633
H12_0 H -0.444291846051175 0.764141597464703 0.668846273366420
H13_1 H -0.316286168143572 0.802643916422510 0.482957134816468
C6_1 C -0.337089175156145 0.985983324979853 0.448991581014290
N2_1 N -0.308979153583523 0.972076253690271 0.375882722865658
C5_1 C -0.421174099808088 0.968298624668541 0.422317640567998
H14_1 H -0.324648884838725 1.206063698775556 0.474108016468456
C4_1 C -0.387469203992221 1.062812991458050 0.351370456725471
H2_1 H -0.265845288360460 1.129551622237305 0.365692141701418
H11_1 H -0.443599789143126 0.734565565436665 0.422087159135519
H12_1 H -0.463933662225884 1.119458762337261 0.446169313445151
H9_1 H -0.408069107515079 0.940538723815827 0.305195340140805
H10_1 H -0.392830686432878 1.309924197436568 0.342020746566718
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            223
# Energy:          -5877.8124120 kJ/mol
# Relative energy: 2.4600426 kJ/mol
# Density:         1.025824161 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_223
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'A b a 2'
_symmetry_Int_Tables_number 41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/2,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 34.973254155622087
_cell_length_b 9.761780359241586
_cell_length_c 4.331430478226886
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.471740035488856 -0.278187895379403 0.583956173528792
C4_0 C 0.433090802660764 -0.229173847867045 0.490409089197897
C6_0 C 0.456781336637171 -0.420465884303720 0.614767973192042
H2_0 H 0.492689554911345 -0.266639409359304 0.416243530144432
C5_0 C 0.415473762095691 -0.364167878642166 0.611541083070327
H9_0 H 0.423957430334505 -0.133611497533570 0.602475162466255
H10_0 H 0.429907986442157 -0.216926639250089 0.238656233653452
H13_0 H 0.466224123469100 -0.473899409826164 0.824460004182966
H14_0 H 0.463107882115249 -0.486328809339832 0.414418316084387
H11_0 H 0.403179999563942 -0.354223093771239 0.843227485746908
H12_0 H 0.394829910957319 -0.416127906192662 0.462078794338079
H12_1 H 0.354512241377849 -0.133677163405533 0.751977883951400
C5_1 C 0.335004235356530 -0.082328070087535 0.591778794379660
C4_1 C 0.293202131976584 -0.133277490344163 0.583766364810077
C6_1 C 0.318301928962988 0.057352875801989 0.692887913400034
H11_1 H 0.348241113136282 -0.078885671353053 0.362605691376990
N2_1 N 0.279714195183375 0.011901180405619 0.588225612187281
H9_1 H 0.284126743091965 -0.191968987479626 0.380349197286377
H10_1 H 0.285359294442706 -0.191961294327304 0.791645478769235
H13_1 H 0.329215071587593 0.149509967154005 0.576426835860655
H14_1 H 0.319999773751609 0.073265627335523 0.944498924257310
H2_1 H 0.258046160887582 0.029831858142919 0.745661333515446
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            224
# Energy:          -5877.8021302 kJ/mol
# Relative energy: 2.4703244 kJ/mol
# Density:         1.015906816 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_224
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.425232686172070
_cell_length_b 8.510256011348552
_cell_length_c 10.453479374473611
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 117.075219291060108
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.388622134547256 0.873457971027497 0.201207762480077
C4_0 C -0.313630013807161 0.890811193920775 0.360288738183139
C6_0 C -0.323107433099199 0.711041608604442 0.218065338765981
H2_0 H -0.345863144256124 0.952366305881867 0.151417892935689
C5_0 C -0.294908161076025 0.710454671876888 0.375724881686343
H9_0 H -0.197652927959460 0.952185541765686 0.404934291316594
H10_0 H -0.389018059708994 0.948328050620615 0.401453972451252
H13_0 H -0.211565769344878 0.704087750262969 0.208579972456681
H14_0 H -0.406947917614348 0.623878658792169 0.145262525236078
H11_0 H -0.181253352901741 0.664269721273997 0.457127194232020
H12_0 H -0.391922539402666 0.653501108352703 0.388260790468041
H2_1 H -0.613512500517268 0.868613751884958 0.036167020014527
N2_1 N -0.708859854988489 0.863655391621204 -0.065577956146604
C4_1 C -0.714255103971534 0.721687012459483 -0.151061164526967
C6_1 C -0.865305484644269 0.819716107507987 -0.073444370745020
C5_1 C -0.895791986210797 0.711314570666778 -0.202136684921119
H9_1 H -0.672114931737455 0.739516361134251 -0.232248107585884
H10_1 H -0.650629475465392 0.620056630396418 -0.084237095291581
H13_1 H -0.947504075391111 0.918368167060944 -0.091345890463730
H14_1 H -0.855096417283579 0.752496155102795 0.020606646233313
H11_1 H -0.964661931838568 0.769770945341335 -0.305808324214379
H12_1 H -0.947134805151867 0.595297711453505 -0.204727758208124
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            225
# Energy:          -5877.7967730 kJ/mol
# Relative energy: 2.4756816 kJ/mol
# Density:         1.014214889 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_225
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.346844268015692
_cell_length_b 5.189992740417404
_cell_length_c 17.644301002326063
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.930615131595772
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.651921380354704 0.286052532143280 0.543355657456128
C4_0 C -0.712017239742502 0.556518897631043 0.531110425086436
C6_0 C -0.792830743108606 0.223586213390894 0.579976687722913
H2_0 H -0.651765385735369 0.188984364172049 0.491972017120023
C5_0 C -0.816113765363810 0.514593327293529 0.592968331261275
H9_0 H -0.616487868069840 0.704675315332814 0.541441053427345
H10_0 H -0.788868180427401 0.587885201800812 0.473018362452389
H13_0 H -0.763165961134408 0.098125305777601 0.631158505956916
H14_0 H -0.898203077734151 0.139394540543394 0.539180713822766
H11_0 H -0.752562584616339 0.578349193790444 0.650601229460633
H12_0 H -0.941173586578680 0.590506510981033 0.580989595547683
H2_1 H -0.442683920974865 0.100208848841257 0.598094072428411
N2_1 N -0.351090894856675 -0.036506417555387 0.611559368119668
C4_1 C -0.365618251237133 -0.226126779873034 0.673242162322869
C6_1 C -0.191559640786923 0.051722653588254 0.658350346229939
C5_1 C -0.178445161490007 -0.205209896949294 0.703326230842131
H9_1 H -0.416997467577324 -0.413886863453208 0.651993168128725
H10_1 H -0.434094584707516 -0.151197114028418 0.715885673285262
H13_1 H -0.097424117639757 0.095507979313969 0.624965654602143
H14_1 H -0.202698973521560 0.217558196465633 0.696080219309423
H11_1 H -0.111460786563948 -0.351618967131534 0.677653443605643
H12_1 H -0.132022567416874 -0.199349218306742 0.765920844529915
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            226
# Energy:          -5877.7945685 kJ/mol
# Relative energy: 2.4778861 kJ/mol
# Density:         1.024096098 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_226
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 4_1/a'
_symmetry_Int_Tables_number 88
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -y,x+1/2,z+1/4
4 y+1/2,-x,z+3/4
5 -x,-y+1/2,-z+1/4
6 x+1/2,y,-z+3/4
7 y,-x,-z
8 -y+1/2,x+1/2,-z+1/2
9 x+1/2,y+1/2,z+1/2
10 -x,-y,z
11 -y+1/2,x,z+3/4
12 y,-x+1/2,z+1/4
13 -x+1/2,-y,-z+3/4
14 x,y+1/2,-z+1/4
15 y+1/2,-x+1/2,-z+1/2
16 -y,x,-z
_cell_length_a 23.695614803563966
_cell_length_b 23.695614803563966
_cell_length_c 5.276217246380420
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.580332422520075 0.018707537474339 0.134371145481386
C4_0 C -0.601887190460051 -0.001535080715844 -0.115091380135044
C6_0 C -0.637434827312276 0.040428703940705 0.200651466274318
H2_0 H -0.565267388684985 -0.013315256597353 0.249088650125731
C5_0 C -0.654880331248665 0.035769955937322 -0.080982347056631
H9_0 H -0.574208159213784 0.007285011525510 -0.277102477263842
H10_0 H -0.612088508569462 -0.046944040600425 -0.116938612144849
H13_0 H -0.637524391815009 0.082826263856498 0.285163903784494
H14_0 H -0.661721153424272 0.012012709141652 0.324854497744449
H11_0 H -0.651996851133903 0.076064642581343 -0.181944721515048
H12_0 H -0.695756536105775 0.016288822444055 -0.122348936649740
H11_1 H -0.681088182774677 -0.097338397043543 0.145850251032230
C5_1 C -0.719833739818651 -0.095128327236986 0.258825815075218
C4_1 C -0.757674966807390 -0.147691716500378 0.225168443533887
C6_1 C -0.711161089099245 -0.115640035321861 0.534297347463980
H12_1 H -0.739497759886484 -0.053782123101739 0.231547179299340
N2_1 N -0.732640088801194 -0.172353963911489 0.459756766304781
H9_1 H -0.752351413548173 -0.173318285551181 0.053375254085907
H10_1 H -0.802883766211421 -0.137589395930514 0.245488743896571
H13_1 H -0.667915111845429 -0.115380015478748 0.609669423829789
H14_1 H -0.738839877701371 -0.093497267217997 0.669614239251871
H2_1 H -0.762784328820737 -0.189570691954614 0.579661686066506
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            227
# Energy:          -5877.7874439 kJ/mol
# Relative energy: 2.4850107 kJ/mol
# Density:         0.9685445873 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_227
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 8.900020636794702
_cell_length_b 4.403870864138820
_cell_length_c 20.302846461858017
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.232362692649005
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.991117648814177 0.791006513252497 0.647087447327685
C4_0 C -0.887205395818671 0.776214695317657 0.597241168709315
C6_0 C -0.859744917139186 0.730982268862041 0.702079712967985
H2_0 H -1.075150938098292 0.624310224996910 0.641500336070138
C5_0 C -0.749334821013818 0.821062373004155 0.654587887177957
H9_0 H -0.886304950026142 0.551559848505069 0.573140207617181
H10_0 H -0.907739186841325 0.950497903593587 0.557833624035259
H13_0 H -0.849520371773406 0.489656988973525 0.716758772573071
H14_0 H -0.858200134661476 0.868113144035280 0.747317887977862
H11_0 H -0.648777633974139 0.678167628592293 0.654492871111430
H12_0 H -0.713567016768231 1.059073588966568 0.660609490323815
H2_1 H -1.131102053857923 1.124014528574113 0.640427684205401
N2_1 N -1.214367065950067 1.289797550552558 0.627295256943485
C4_1 C -1.297419345000486 1.261848496239470 0.557155632874296
C6_1 C -1.359621409918190 1.237769007351862 0.652401787773661
C5_1 C -1.449472583245219 1.315894624213108 0.582075595197822
H9_1 H -1.290314510867972 1.032052145431334 0.536170123447674
H10_1 H -1.263963686713528 1.427776941544648 0.521969094786643
H13_1 H -1.375695994041058 0.999292375178637 0.666330243980787
H14_1 H -1.376492245593266 1.384032586491771 0.694404518529709
H11_1 H -1.546793338789082 1.171645552246666 0.561663075217078
H12_1 H -1.484927001365397 1.554363339898680 0.577693882678697
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            228
# Energy:          -5877.7798546 kJ/mol
# Relative energy: 2.4926000 kJ/mol
# Density:         1.012879994 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_228
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c a'
_symmetry_Int_Tables_number 54
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z
3 -x,y,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z
7 x,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 33.808616899775359
_cell_length_b 5.495284087290523
_cell_length_c 8.061090575766169
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.404343853501401 0.636694090015826 0.400746858029834
C4_0 C 0.443273733523539 0.580663271483914 0.322537512348832
C6_0 C 0.420894435550212 0.865397989003089 0.472508322401463
H2_0 H 0.382100588113517 0.662148152268571 0.313717703642670
C5_0 C 0.463174317337615 0.776064578446563 0.432210903258492
H9_0 H 0.453196871515057 0.391463061504966 0.338857940882731
H10_0 H 0.444209398222470 0.624736345864664 0.189284833679113
H13_0 H 0.413639532425171 0.894407636978269 0.603998017552897
H14_0 H 0.412619598118898 1.030761922352972 0.403380928859618
H11_0 H 0.478572474673262 0.699869648518149 0.539843821084270
H12_0 H 0.482812419544655 0.905129544884991 0.369893849531061
H2_1 H 0.370439169649334 0.431781969950231 0.542428420995616
N2_1 N 0.348724351620037 0.350543272683775 0.614797210018563
C4_1 C 0.330240201985464 0.129265465536630 0.541419433302944
C6_1 C 0.309824797061865 0.477496950509327 0.608872569140148
C5_1 C 0.289094581445706 0.228578844420556 0.590528035818234
H9_1 H 0.339807404916632 -0.043021009190386 0.597299318144140
H10_1 H 0.334030035466558 0.115882971727016 0.405753021523166
H13_1 H 0.302762462314483 0.587688128597614 0.718749718205989
H14_1 H 0.306193154587558 0.592110479366135 0.497554918163540
H11_1 H 0.278814843486883 0.155809383358408 0.709580638485575
H12_1 H 0.265207339489010 0.214512582515625 0.499419904872244
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            229
# Energy:          -5877.7785981 kJ/mol
# Relative energy: 2.4938565 kJ/mol
# Density:         1.006497963 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_229
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 16.926536618624827
_cell_length_b 5.487473416619176
_cell_length_c 8.120787475809079
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.503994443062908
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.191377645830852 0.636971650439968 -0.884919672764384
C4_0 C -0.157611286277413 0.865950811113006 -0.957990884673322
C6_0 C -0.113709861087854 0.578189874440356 -0.814426372971555
H2_0 H -0.235672578737159 0.662998158086022 -0.794193273434233
C5_0 C -0.073345547196646 0.773656586931575 -0.926199496372342
H9_0 H -0.172026857021054 0.897053775659719 -1.087025594523711
H10_0 H -0.173709237933964 1.031089855777769 -0.886959631153564
H13_0 H -0.094378312642455 0.388342273532778 -0.832931096359937
H14_0 H -0.111801142157791 0.621382024034028 -0.682180621933078
H11_0 H -0.042895567401135 0.697355805409087 -1.036226935755459
H12_0 H -0.033602637088173 0.901092450834640 -0.867537500777784
H2_1 H -0.259155346779731 0.433208082527226 -1.021345968503123
N2_1 N -0.301985362092605 0.349601837888438 -1.089629024943324
C4_1 C -0.338483999548543 0.127934721101848 -1.012524016016905
C6_1 C -0.380249322087012 0.474119764454896 -1.079268259642918
C5_1 C -0.420889568192969 0.223759771232836 -1.055996910377845
H9_1 H -0.331403073958127 0.116914345740499 -0.878284546296081
H10_1 H -0.318527388066680 -0.044827931039941 -1.068202974085888
H13_1 H -0.388534147781005 0.590818096065409 -0.969275826786050
H14_1 H -0.394192746347662 0.581717379665679 -1.188492640750984
H11_1 H -0.468906343782819 0.209670277317775 -0.961887839391970
H12_1 H -0.440635938960593 0.148251013575131 -1.172239883237300
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            230
# Energy:          -5877.7746032 kJ/mol
# Relative energy: 2.4978513 kJ/mol
# Density:         0.974895195 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_230
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.394937777499076
_cell_length_b 9.682161673523368
_cell_length_c 18.689950884707677
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.972778508301275
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -1.359077506232290 0.246712458213174 -0.601025361045229
C4_0 C -1.257628660131075 0.127492406924446 -0.551507358667013
C6_0 C -1.371652117997259 0.155258576277567 -0.665616251660892
H2_0 H -1.193711827929076 0.324740483246672 -0.597656048701000
C5_0 C -1.377321953170635 0.027991262559443 -0.615984484018226
H9_0 H -1.002833110688532 0.122029619886539 -0.532543229069908
H10_0 H -1.366358486491146 0.121604041698160 -0.503676316202064
H13_0 H -1.157634326244892 0.159835298113387 -0.687648107974863
H14_0 H -1.572664087574170 0.172122511979128 -0.710723282492408
H11_0 H -1.230494372388903 -0.060225883592395 -0.623015128914048
H12_0 H -1.614420980203187 -0.008266078070135 -0.616883694039211
H2_1 H -1.691940031515266 0.372745300759677 -0.598483620225949
N2_1 N -1.868275149988789 0.446168965852331 -0.608029475984232
C4_1 C -1.783186022257800 0.584713617795932 -0.575266926786601
C6_1 C -1.917452705780370 0.507050162872903 -0.682679992914196
C5_1 C -1.934361804890447 0.652175247111432 -0.649163311087671
H9_1 H -1.529808997863695 0.602191453669984 -0.560529126462522
H10_1 H -1.883271450181269 0.608682820664607 -0.527582410223553
H13_1 H -1.714196045020575 0.494994990821788 -0.708244967737787
H14_1 H -2.124758761697104 0.469250733070380 -0.721254756182109
H11_1 H -1.807503047714543 0.735969046215265 -0.669385941537084
H12_1 H -2.174269655258762 0.685322098320895 -0.650837736917064
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            231
# Energy:          -5877.7706820 kJ/mol
# Relative energy: 2.5017726 kJ/mol
# Density:         1.022449753 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_231
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 10.963411363480843
_cell_length_b 9.222536464881694
_cell_length_c 7.346594421881249
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.972648417449264
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.744387518187565 0.956656190501575 0.760629754629573
C4_0 C -0.733273899261313 1.117330532264696 0.750036608733612
C6_0 C -0.609321354779652 0.941939154662896 0.756982631940185
H2_0 H -0.780780505600277 0.917642022451935 0.878783434440872
C5_0 C -0.601273642642817 1.099981168797642 0.688770480907269
H9_0 H -0.799604591966401 1.169821954660190 0.653941823067826
H10_0 H -0.737340560339591 1.171888176730147 0.883232335459488
H13_0 H -0.578421847722240 0.856437304425737 0.665589480394149
H14_0 H -0.563361020668315 0.925570701886036 0.892734210697596
H11_0 H -0.595400561547564 1.107161645407998 0.540643628393927
H12_0 H -0.530917712956716 1.169068035469284 0.754455441175043
H2_1 H -0.800057778640380 0.770455636173420 0.629701724636800
N2_1 N -0.822284353256901 0.662175501450731 0.614883755180027
C4_1 C -0.755710993712810 0.566455914342580 0.751154196075584
C6_1 C -0.939993696357846 0.626320228049728 0.698214916460757
C5_1 C -0.878162687319968 0.495701657789506 0.796619500272141
H9_1 H -0.713571523996540 0.626068203177192 0.867929120143474
H10_1 H -0.686160700325690 0.496587475511088 0.693348246173793
H13_1 H -0.968078394825727 0.710111767376106 0.794228458505735
H14_1 H -1.016441467459128 0.604078298272105 0.599565552694208
H11_1 H -0.894461491109839 0.482172439533332 0.941173906949136
H12_1 H -0.895511738833699 0.393119311160747 0.724854319922997
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            232
# Energy:          -5877.7697799 kJ/mol
# Relative energy: 2.5026747 kJ/mol
# Density:         1.011744737 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_232
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.978997835251471
_cell_length_b 9.803713593647529
_cell_length_c 10.243731273951752
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 56.239213187065268
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -1.081617190652387 0.313759426650040 0.937973568112649
C4_0 C -1.097714614226026 0.325707190522572 0.801114162446962
C6_0 C -1.068221502186333 0.162640728079431 0.919285167218185
H2_0 H -0.967166214163827 0.358229920666187 0.920630663179435
C5_0 C -1.143527529862607 0.172263649945514 0.815811779046322
H9_0 H -1.199981810427738 0.398512131571622 0.817316176488071
H10_0 H -0.970399505432131 0.350743657002083 0.690001955530288
H13_0 H -1.146089940166207 0.104678522642725 1.029542538919605
H14_0 H -0.928856628127089 0.125106921696775 0.853572347952423
H11_0 H -1.288135789732998 0.153924162156092 0.882296125300796
H12_0 H -1.077735476387386 0.112525930892575 0.707534465463381
H2_1 H -1.239119106688452 0.469613549017719 1.088648493766122
N2_1 N -1.265605088130363 0.569454064228452 1.126940115618365
C4_1 C -1.360962481630878 0.655113110645292 1.075920011552388
C6_1 C -1.411183747167427 0.595298476606298 1.293655212942074
C5_1 C -1.464318175042571 0.723012268120859 1.239842016747482
H9_1 H -1.451203747468707 0.596443626940822 1.055335525607436
H10_1 H -1.273852950276996 0.719229242027859 0.972564500324305
H13_1 H -1.517661169068635 0.517125364068176 1.344098167875667
H14_1 H -1.366495628607653 0.609390868000553 1.373173963517189
H11_1 H -1.606836182289847 0.745321785731670 1.296958782855731
H12_1 H -1.395554417460291 0.814597473390760 1.242041519980230
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            233
# Energy:          -5877.7672302 kJ/mol
# Relative energy: 2.5052244 kJ/mol
# Density:         1.046316105 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_233
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.376946710396933
_cell_length_b 17.255711710136296
_cell_length_c 9.606984560600271
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.503736506076962
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.499677334894922 0.807068276502488 0.742141113984887
C4_0 C -0.518619779812643 0.833472443708182 0.593873926377462
C6_0 C -0.588397583683652 0.886208796255208 0.787590021551483
H2_0 H -0.654894546033700 0.764069465982895 0.764205444349844
C5_0 C -0.500728998148313 0.918337990933159 0.644579138311759
H9_0 H -0.334102062957812 0.812170399011695 0.530170427064651
H10_0 H -0.738607279870155 0.820076182791205 0.539056765741990
H13_0 H -0.460846416431680 0.907899709975295 0.880757396616254
H14_0 H -0.835209095654115 0.891734761464517 0.803976067629667
H11_0 H -0.267152875064496 0.941344153337909 0.646436964450690
H12_0 H -0.655779023856683 0.960297963897508 0.593442529378037
H2_1 H -0.152918993712890 0.732807192882909 0.757062966816172
N2_1 N 0.001458668682689 0.688108580292596 0.745297144221301
C4_1 C 0.017417692613204 0.659598315357479 0.598962017941133
C6_1 C -0.113830682341499 0.610960756958855 0.789236677463338
C5_1 C -0.009145643026880 0.575352194983180 0.651549623661735
H9_1 H -0.178035546416792 0.677392093314813 0.530169812803739
H10_1 H 0.228511408981545 0.675375418048628 0.548110539004276
H13_1 H -0.364013041426193 0.609430136522441 0.797861000825829
H14_1 H -0.006138514605276 0.588645687394016 0.886769181512768
H11_1 H -0.170883775966406 0.537280420507878 0.594678067124016
H12_1 H 0.212479258457503 0.545998934867328 0.663193428488678
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            234
# Energy:          -5877.7597329 kJ/mol
# Relative energy: 2.5127217 kJ/mol
# Density:         1.02847461 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_234
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 5.361413539575076
_cell_length_b 17.406775422691599
_cell_length_c 7.902202311027528
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.409800725800678 0.805807799144122 0.416125429125079
C4_0 C -0.291208570192610 0.883121784275676 0.421689270775687
C6_0 C -0.639685674006916 0.838167317294170 0.494381499888789
H2_0 H -0.319260290221171 0.764259631061355 0.487432811961867
C5_0 C -0.551654801358947 0.919657618356825 0.444761835646764
H9_0 H -0.171197363539520 0.891583274091161 0.533490651944932
H10_0 H -0.183900501722759 0.898748132785959 0.308299297343871
H13_0 H -0.648946125007989 0.830110637086542 0.632668024790032
H14_0 H -0.814683440230516 0.817306607629285 0.439022042963366
H11_0 H -0.570282626276092 0.965263843104082 0.539301314536926
H12_0 H -0.632970158061839 0.939222900031578 0.324979766181508
H2_1 H -0.421769992095343 0.738377755801337 0.215229287513451
N2_1 N -0.395340470840970 0.694775882900645 0.127619787383056
C4_1 C -0.338201631339645 0.619549758661441 0.209624806438834
C6_1 C -0.630570297185962 0.662532847760443 0.055694213909219
C5_1 C -0.545725699929197 0.580539535943486 0.104180386160861
H9_1 H -0.146432310755621 0.599209481835277 0.188737969087675
H10_1 H -0.375129184326387 0.619285449220867 0.346674114041287
H13_1 H -0.656480271064727 0.674278586624711 -0.079844192771099
H14_1 H -0.800369021168407 0.680992488382431 0.122707678845255
H11_1 H -0.475362060014223 0.547062150070735 -0.003089028110083
H12_1 H -0.680270965257053 0.545559353777398 0.174266082942726
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            235
# Energy:          -5877.7578229 kJ/mol
# Relative energy: 2.5146317 kJ/mol
# Density:         0.9988599483 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_235
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 4.296753448047235
_cell_length_b 9.896860281633195
_cell_length_c 35.713044478740876
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.027662155162929 0.796071603940824 0.851886675254586
C4_0 C 0.035897662796863 0.938882458150945 0.838613823834157
C6_0 C -0.070679023605631 0.751045405396593 0.813812067663768
H2_0 H -0.135164912842453 0.778394667890076 0.872760491458947
C5_0 C 0.038974999465192 0.888123192970307 0.797743714361858
H9_0 H -0.177477976028040 0.995705859305262 0.845329913634511
H10_0 H 0.236962874501156 0.997830689877114 0.848336568574886
H13_0 H -0.324359493560652 0.736686550588947 0.811347815313151
H14_0 H 0.046446724540274 0.659409865017476 0.803585505823478
H11_0 H -0.114625437209936 0.939307133605287 0.777826009085872
H12_0 H 0.274322386929761 0.882964204577050 0.786014856623727
H2_1 H 0.365828619944705 0.750543507810169 0.886555561850665
N2_1 N 0.526103942128192 0.734480409465215 0.907827790761088
C4_1 C 0.525254793585237 0.593569975694873 0.922630733917378
C6_1 C 0.422807406884746 0.785167557265581 0.945149086776544
C5_1 C 0.524145917406089 0.649831024213585 0.962958236020459
H9_1 H 0.310036643961135 0.538028911828140 0.915994149344178
H10_1 H 0.724654316871344 0.531478522840975 0.913982070974243
H13_1 H 0.169329114338695 0.801295624405462 0.946778900118572
H14_1 H 0.540866177112035 0.877492777064991 0.954740346838736
H11_1 H 0.365380307787600 0.602895458062657 0.983088813157393
H12_1 H 0.757753186483242 0.654696666260342 0.975192701499233
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            236
# Energy:          -5877.7576572 kJ/mol
# Relative energy: 2.5147974 kJ/mol
# Density:         1.015834352 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_236
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'A b a 2'
_symmetry_Int_Tables_number 41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/2,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 35.034679316963668
_cell_length_b 9.851022383742436
_cell_length_c 4.326801779159502
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.471670213834853 -0.279004628869148 0.674817257305295
C4_0 C 0.457061320884820 -0.420975550169449 0.691349370461958
C6_0 C 0.433270295214064 -0.230738780111149 0.574697209601733
H2_0 H 0.492984006352324 -0.264938687990813 0.511378022786797
C5_0 C 0.415696502087052 -0.366780690539704 0.681920005454636
H9_0 H 0.464322659390095 -0.482903579082136 0.487466601122362
H10_0 H 0.465859339225804 -0.476737529299679 0.899247987302556
H13_0 H 0.431088562510618 -0.215581440967377 0.322909205654040
H14_0 H 0.423359100053163 -0.137853185390532 0.690694605441904
H11_0 H 0.395817897523236 -0.416931963238745 0.523669383084226
H12_0 H 0.402555591510328 -0.360763300695995 0.911423910564407
H12_1 H 0.356355924799322 -0.187183020924542 1.142097455800802
C5_1 C 0.335076550923979 -0.140139975520442 1.293353477075221
H11_1 H 0.346300740908875 -0.136834594480195 1.529622034334442
C4_1 C 0.317843129537106 -0.003032268706120 1.189165167523222
C6_1 C 0.293832672713464 -0.195410071287579 1.278164965157308
N2_1 N 0.279203130663434 -0.053164313997110 1.275806113833531
H9_1 H 0.327106867169005 0.088784439772499 1.312377686848729
H10_1 H 0.321098420375714 0.014371619549553 0.938654654844353
H13_1 H 0.283781301054808 -0.257340973191725 1.472855847910060
H14_1 H 0.288049173579920 -0.251328357926542 1.062510923478680
H2_1 H 0.258103043420190 -0.035937953121929 1.112745298913736
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            237
# Energy:          -5877.7518214 kJ/mol
# Relative energy: 2.5206332 kJ/mol
# Density:         0.9876003798 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_237
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.897366278949848
_cell_length_b 5.224050500215111
_cell_length_c 17.001339906996144
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 103.623276977221892
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.912703742618080 0.862335582928338 0.172131661408999
C4_0 C -0.939396978029106 1.118466426576378 0.132625648171076
C6_0 C -0.826715095172692 0.780311893339418 0.111215181130147
H2_0 H -1.013867073304022 0.761507895226000 0.170812524034929
C5_0 C -0.806171074248824 1.064756551842191 0.090726998528833
H9_0 H -1.052233591604237 1.134031859176250 0.088820157275459
H10_0 H -0.927751566681479 1.280892217218909 0.174592968639827
H13_0 H -0.899162328230524 0.675495793351686 0.059551123967710
H14_0 H -0.722357192750226 0.666353996746243 0.135767360559389
H11_0 H -0.824176727925396 1.117173641609832 0.026849409973717
H12_0 H -0.695493857582145 1.143682403036121 0.124442605282373
H2_1 H -0.815239696424972 0.983493382526685 0.282682836583392
N2_1 N -0.784235444342413 1.111257045106663 0.330442903008669
C4_1 C -0.677720963628559 1.017506083349458 0.405807354363545
C6_1 C -0.668209773230965 1.307696890427112 0.321378389161729
C5_1 C -0.590994776598657 1.275668108231567 0.412324878423244
H9_1 H -0.733776043956511 0.965332823252534 0.454693935612213
H10_1 H -0.604023266916357 0.856465275672300 0.395854614173154
H13_1 H -0.716866624032177 1.495401054153096 0.299761874388186
H14_1 H -0.591377814271731 1.243880546487723 0.282702951130734
H11_1 H -0.634874214854427 1.413947137271700 0.449856879194593
H12_1 H -0.464739298536470 1.271808266818292 0.430517682587984
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            238
# Energy:          -5877.7500679 kJ/mol
# Relative energy: 2.5223867 kJ/mol
# Density:         1.016488669 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_238
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.237977272945281
_cell_length_b 16.893961482320918
_cell_length_c 8.468730935248248
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.322583869667156
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.703344427214469 0.448406416340279 0.669433778732670
C4_0 C -0.765470457014539 0.419095891150583 0.827286474443877
C6_0 C -0.450081463256062 0.407616757144360 0.691364208671681
H2_0 H -0.823098604286265 0.426860204090433 0.574722629088102
C5_0 C -0.478253062550058 0.401248994083697 0.871112447563952
H9_0 H -0.856739645130170 0.463220001284331 0.899213990480869
H10_0 H -0.884664404912985 0.365230812697344 0.821172691176084
H13_0 H -0.289009634914564 0.441937365589199 0.653247291801427
H14_0 H -0.450696047603328 0.349048127561738 0.633559054847033
H11_0 H -0.379412158313427 0.449074627496314 0.939415035290880
H12_0 H -0.429012471733258 0.344704933891711 0.929406942343704
H2_1 H -0.849072380984466 0.561320203233531 0.642278607121604
N2_1 N -0.982445447062762 0.606307570507015 0.624825738413139
C4_1 C -0.895259055151349 0.687251055490407 0.672993748853400
C6_1 C -1.178005402587208 0.609378273687013 0.741909348968222
C5_1 C -1.154062279914103 0.700556000121177 0.743243499240956
H9_1 H -0.847619765797363 0.725688965089259 0.575112313802882
H10_1 H -0.732601629149647 0.687703033805816 0.765704021905394
H13_1 H -1.364291447345056 0.582849063506596 0.701672336162402
H14_1 H -1.109817129471012 0.583584489300788 0.857701957592856
H11_1 H -1.296560227891253 0.728462234087299 0.657996789048479
H12_1 H -1.151272780007959 0.731086366528512 0.857386818931675
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            239
# Energy:          -5877.7401267 kJ/mol
# Relative energy: 2.5323279 kJ/mol
# Density:         1.031992878 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_239
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -x,y+1/2,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 10.694336493297854
_cell_length_b 17.223529275145047
_cell_length_c 7.980252905404321
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.791882939493990 0.934727804251944 0.800719331735959
C4_0 C 0.913405572655865 0.920473402051494 0.887532340752791
C6_0 C 0.757318281156487 0.851687871196466 0.824510919441079
H2_0 H 0.734804219055063 0.973936200643105 0.862424375941556
C5_0 C 0.896105387666218 0.832390242792980 0.859102983665979
H9_0 H 0.994614724942766 0.948435133202431 0.828708297596805
H10_0 H 0.911257855099714 0.936052511870770 1.021481762078467
H13_0 H 0.712599515201054 0.824262785160804 0.715627287248064
H14_0 H 0.698054848998164 0.841885423576132 0.935434810820391
H11_0 H 0.945165367861926 0.811487572902732 0.747265701450242
H12_0 H 0.916779085904815 0.793627862360182 0.964149708912027
H2_1 H 0.817090376420950 1.005238175155041 0.613004503755723
N2_1 N 0.829381163868048 1.050412140879417 0.528733830705984
C4_1 C 0.941030617209868 1.099457452283550 0.564971543085348
C6_1 C 0.745658089022757 1.117956694256308 0.561733686891013
C5_1 C 0.859304534774712 1.173035014858795 0.547091835301501
H9_1 H 1.019003139332230 1.091884564608846 0.476990302330422
H10_1 H 0.977351959930839 1.091915209300319 0.693337115980388
H13_1 H 0.669746370281022 1.125362801857249 0.470082453263383
H14_1 H 0.704570744299534 1.117211203074715 0.688399071997074
H11_1 H 0.866859593063779 1.200144058057850 0.423153801541568
H12_1 H 0.869412058944502 1.217942473378256 0.643107428536975
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            240
# Energy:          -5877.7356715 kJ/mol
# Relative energy: 2.5367830 kJ/mol
# Density:         1.024634579 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_240
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'A b a 2'
_symmetry_Int_Tables_number 41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/2,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 35.016579022048823
_cell_length_b 9.771828746746653
_cell_length_c 4.326640157026615
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.279244327716109 0.061225160837468 0.833704803147794
C4_0 C -0.318100289851748 0.012027485806206 0.918261639430418
C6_0 C -0.293631989068091 0.204876596648158 0.825071077996829
H2_0 H -0.258312161092501 0.044145900449015 0.998396234401253
C5_0 C -0.334964634678705 0.149908512270638 0.807836539607402
H9_0 H -0.327303150665460 -0.081175872460868 0.797254409032389
H10_0 H -0.321811670017786 -0.003880538440714 1.168889969201376
H13_0 H -0.283187743222215 0.265762387279228 0.629220721425167
H14_0 H -0.288088023325277 0.262679976343878 1.039198992123604
H11_0 H -0.345867093505905 0.145374469630809 0.570573882206339
H12_0 H -0.356358219138472 0.198728579015237 0.955608123603397
H12_1 H -0.396275191208805 -0.078313951591582 0.661256348737049
C5_1 C -0.415654539673254 -0.131150919356161 0.819914651044872
C4_1 C -0.433047439352576 -0.268035093430747 0.708585332541026
C6_1 C -0.457150402226424 -0.077984834439233 0.836151403699798
H11_1 H -0.401976394480830 -0.138800735680868 1.047032894023050
N2_1 N -0.471495174544766 -0.221327958315939 0.813060842154286
H9_1 H -0.422786236662617 -0.362057311882359 0.820981799737861
H10_1 H -0.431123451307187 -0.281642368617470 0.456176931134482
H13_1 H -0.465788966520373 -0.024434563146912 1.048065793774514
H14_1 H -0.464831300964894 -0.013467072860155 0.636693301128694
H2_1 H -0.492872431495395 -0.234327200453820 0.649696716748400
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            241
# Energy:          -5877.7337892 kJ/mol
# Relative energy: 2.5386654 kJ/mol
# Density:         1.022461541 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_241
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 17.367446445591007
_cell_length_b 4.387386712735130
_cell_length_c 9.735325715448523
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.191232286489288 0.728454863536577 0.496273315996376
C4_0 C 0.113089203323974 0.817559624361640 0.545441535997372
C6_0 C 0.163010912829770 0.742520591403715 0.351430339675400
H2_0 H 0.234053657575711 0.886366757529739 0.516439726985375
C5_0 C 0.079414484242531 0.723616517522682 0.404711816004684
H9_0 H 0.092825936093870 0.694053400557781 0.636815942683441
H10_0 H 0.107612567173792 1.064484732715314 0.564321667595801
H13_0 H 0.183757687733022 0.559448818477303 0.283944699434104
H14_0 H 0.175146612974162 0.962789611849939 0.301586118937040
H11_0 H 0.057116240751539 0.489919557462025 0.404834993672529
H12_0 H 0.036713565129229 0.874793249307489 0.357912703952027
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            242
# Energy:          -5877.7238664 kJ/mol
# Relative energy: 2.5485882 kJ/mol
# Density:         1.038868656 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_242
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 17.324944068533245
_cell_length_b 4.359555985050542
_cell_length_c 19.332793121599064
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.690355248077901 0.491816842750319 0.875876453528948
C4_0 C -0.663331784742785 0.484413655607688 0.949229584224044
C6_0 C -0.612094829091374 0.593141008363223 0.853361569450520
H2_0 H -0.733730652471061 0.649890578650310 0.866852775102090
C5_0 C -0.578915569898370 0.486133857132948 0.923562139492466
H9_0 H -0.678194972218895 0.692137634446204 0.978831991862928
H10_0 H -0.682716078248710 0.283758492290212 0.978819029001458
H13_0 H -0.607796727221408 0.843503506955807 0.846330363248901
H14_0 H -0.590356267060100 0.479745221506166 0.806432324540127
H11_0 H -0.538371214713725 0.639604030135825 0.949763927962372
H12_0 H -0.553834159650512 0.255664743931447 0.921088918395925
H13_1 H -0.682707890980321 0.210588025278544 0.734155208184762
C6_1 C -0.662753686242706 0.023863511418863 0.700471338656468
N2_1 N -0.690807530737093 0.037812628264283 0.627439455072423
C5_1 C -0.578827040096658 0.035530634703673 0.673771034859549
H14_1 H -0.676070815664142 -0.195996797785729 0.725887411143980
C4_1 C -0.612838439032817 -0.058369839667889 0.602982553139949
H2_1 H -0.734312073196613 -0.118743332437000 0.617412014841925
H11_1 H -0.555279396222773 0.268860258536897 0.673470483742725
H12_1 H -0.536873836426277 -0.119349723623032 0.697634869485912
H9_1 H -0.591859334260275 0.063166245522082 0.556828136043160
H10_1 H -0.608495629318731 -0.307448980604108 0.593809798996323
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            243
# Energy:          -5877.7124018 kJ/mol
# Relative energy: 2.5600528 kJ/mol
# Density:         1.015399176 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_243
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 4.325122158153663
_cell_length_b 9.818724658159763
_cell_length_c 35.178642869887554
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.483216473621019 0.193553757744490 0.220758079231405
C4_0 C 0.495048806802613 0.050359664494126 0.206546895172887
C6_0 C 0.571112931676480 0.243464025345091 0.182240032328084
H2_0 H 0.643699150422908 0.212963989690562 0.241912433995726
C5_0 C 0.475166724634404 0.104313046084218 0.165380796655011
H9_0 H 0.717831381980529 0.000014978613634 0.212314756849745
H10_0 H 0.308608692196714 -0.016257205874567 0.216761444586537
H13_0 H 0.821204920440175 0.262791107734507 0.179288613573650
H14_0 H 0.444541492423054 0.334094302734787 0.172585347982975
H11_0 H 0.628330291547746 0.058207952354838 0.144219662517224
H12_0 H 0.237885529162431 0.105036661617878 0.154419207890300
H11_1 H 0.387201805730573 0.419190127776293 0.103875939613609
C5_1 C 0.540384900369134 0.367155621352085 0.083808136091494
C4_1 C 0.549876070419097 0.422134833351740 0.042682332185603
C6_1 C 0.423230292199815 0.232456049616022 0.066169697631768
H12_1 H 0.770585614139694 0.357203732950940 0.096540056242441
N2_1 N 0.528978332453943 0.279923779372271 0.028058346528168
H9_1 H 0.345621241240861 0.484422946900479 0.035794543669768
H10_1 H 0.757305250266478 0.478180857068576 0.033693561477741
H13_1 H 0.170057725856656 0.221302388847147 0.068136542834534
H14_1 H 0.531245041428107 0.137521486362578 0.076021326499663
H2_1 H 0.366624068515841 0.266953531976033 0.006639974812323
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            244
# Energy:          -5877.7118081 kJ/mol
# Relative energy: 2.5606465 kJ/mol
# Density:         1.002420366 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_244
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -x,y+1/2,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 4.288462669277936
_cell_length_b 35.693182343252218
_cell_length_c 9.886272144077276
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.473482795316230 0.148227693328690 0.796921093099821
C4_0 C -0.568721456953781 0.186416946955654 0.751516235173123
C6_0 C -0.469825277969810 0.161431688262593 0.940011706794669
H2_0 H -0.636692736940680 0.127424666547994 0.778119956274855
C5_0 C -0.462154284776183 0.202331033893588 0.889439500588241
H9_0 H -0.448204114889586 0.196614178062829 0.660509460178837
H10_0 H -0.822350873153656 0.189082651391099 0.735826978778424
H13_0 H -0.271320279655454 0.151503841698646 1.000429775109369
H14_0 H -0.686255722227850 0.154871882537572 0.995245240503714
H11_0 H -0.225607771742916 0.213867309286678 0.885935780395302
H12_0 H -0.616303067748656 0.222400840760646 0.939877962141585
H2_1 H -0.135577223548260 0.113383512805206 0.751698872987657
N2_1 N 0.024886362705750 0.092138928219958 0.734726541618847
C4_1 C -0.076363636854252 0.054746840267838 0.785831672343453
C6_1 C 0.020347653984953 0.077357736404080 0.593642575269889
C5_1 C 0.022636156574222 0.037003558746742 0.649885279304948
H9_1 H 0.044170649948425 0.045180906381867 0.877746928248661
H10_1 H -0.329932857676814 0.053003413753708 0.802972121907263
H13_1 H 0.217749090286261 0.086141289986113 0.530315911178547
H14_1 H -0.197344090126297 0.083875460527707 0.539369999330516
H11_1 H 0.257477322113487 0.024950114192132 0.653675813347069
H12_1 H -0.136461827851895 0.016739037727359 0.603619344929044
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            245
# Energy:          -5877.6990917 kJ/mol
# Relative energy: 2.5733629 kJ/mol
# Density:         1.008973121 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_245
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 4_1/a'
_symmetry_Int_Tables_number 88
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -y,x+1/2,z+1/4
4 y+1/2,-x,z+3/4
5 -x,-y+1/2,-z+1/4
6 x+1/2,y,-z+3/4
7 y,-x,-z
8 -y+1/2,x+1/2,-z+1/2
9 x+1/2,y+1/2,z+1/2
10 -x,-y,z
11 -y+1/2,x,z+3/4
12 y,-x+1/2,z+1/4
13 -x+1/2,-y,-z+3/4
14 x,y+1/2,-z+1/4
15 y+1/2,-x+1/2,-z+1/2
16 -y,x,-z
_cell_length_a 23.763874289661850
_cell_length_b 23.763874289661850
_cell_length_c 5.324578737503694
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.235595911721092 0.423949348138723 -0.376909619383255
C4_0 C -0.216731156508691 0.364938157097974 -0.332621994573001
C6_0 C -0.253535275748767 0.408438789863162 -0.636134259541361
H2_0 H -0.268312745269521 0.437730118471143 -0.263585888965316
C5_0 C -0.216505676918303 0.355142511715489 -0.619792173378919
H9_0 H -0.176476149267254 0.360842187609691 -0.232545798614113
H10_0 H -0.248373366109327 0.338871585161893 -0.235470818105408
H13_0 H -0.243736079845350 0.439644999722449 -0.781458082869604
H14_0 H -0.298687289588327 0.397989300597416 -0.649297548221819
H11_0 H -0.174728411501432 0.361369953851192 -0.702454823395677
H12_0 H -0.234351295372213 0.315715951814885 -0.690231501798681
H2_1 H -0.188876077908350 0.488953231808209 -0.251577677192988
N2_1 N -0.169179530734876 0.518301378968363 -0.137844578631167
C4_1 C -0.139041753728051 0.492874701231789 0.079924520165812
C6_1 C -0.115000561834593 0.540873907268551 -0.235113855341804
C5_1 C -0.088581563716892 0.532156197814391 0.027195864360091
H9_1 H -0.160717260551256 0.496844993284686 0.261242902610493
H10_1 H -0.128367769412009 0.448196221728536 0.050812774647511
H13_1 H -0.117275127606202 0.584117863301022 -0.307638218753118
H14_1 H -0.095392757645760 0.513962933397242 -0.379211269602781
H11_1 H -0.089555573894415 0.570444309060983 0.141618228626445
H12_1 H -0.046435845987911 0.513689970805167 0.035520785664377
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            246
# Energy:          -5877.6899191 kJ/mol
# Relative energy: 2.5825355 kJ/mol
# Density:         1.033836969 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_246
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 17.318413459709046
_cell_length_b 4.381262910366046
_cell_length_c 19.337924957939059
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.691150987481105 0.784841253999520 0.751301462063786
C4_0 C -0.662557555146969 0.771005876879270 0.824134356421132
C6_0 C -0.612889722168418 0.695797871010648 0.726326972826480
H2_0 H -0.734130103345823 0.626631487601119 0.741282454041591
C5_0 C -0.578859859378077 0.790735121689894 0.796989659243319
H9_0 H -0.683322343884162 0.953901598863317 0.858235419456377
H10_0 H -0.674504938689001 0.550220233719392 0.849214651803423
H13_0 H -0.592830708671888 0.818879700462693 0.680135060027734
H14_0 H -0.607262581640043 0.448555241599813 0.716893377882653
H11_0 H -0.556713105871791 1.025064368694367 0.796779146341970
H12_0 H -0.535784174055162 0.639978864276079 0.820407949914248
H9_1 H -0.677854207094350 1.064391731374464 0.602214929244985
C4_1 C -0.663754931592137 1.272753474662108 0.572910470870039
N2_1 N -0.690735144725540 1.265510668967997 0.499563624716490
C5_1 C -0.579327810191000 1.276391755026247 0.547257111838469
H10_1 H -0.683882056665288 1.470485735686090 0.602756001907799
C6_1 C -0.612130361309079 1.168850467958206 0.477013965616338
H2_1 H -0.733718553705647 1.106542039193968 0.490414779915533
H11_1 H -0.538186575553788 1.125671515027402 0.573308629730268
H12_1 H -0.555079279906657 1.507147246762455 0.545033173427682
H13_1 H -0.607010218630618 0.919970029459926 0.469932580235943
H14_1 H -0.590726358706583 1.282945738143618 0.430131628673094
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            247
# Energy:          -5877.6863522 kJ/mol
# Relative energy: 2.5861024 kJ/mol
# Density:         1.005392791 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_247
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 9.752321183576042
_cell_length_b 10.360728405614349
_cell_length_c 14.932595306210050
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.925567895955700 0.500668285021944 0.371648054010811
C4_0 C 0.845427182414005 0.393949027802788 0.330563456813993
C6_0 C 0.886022668577743 0.586450174699859 0.296073325766630
H2_0 H 1.028436386467640 0.482685760992323 0.381585777830766
C5_0 C 0.763553582334265 0.495659699470402 0.276892593987365
H9_0 H 0.907404380841148 0.331602647469225 0.286285077029898
H10_0 H 0.789939639347177 0.332571771993555 0.378354377478749
H13_0 H 0.960688121753134 0.586013433692111 0.240470323073725
H14_0 H 0.864661977933615 0.687039316194901 0.314633860308463
H11_0 H 0.737393429835654 0.474573137658408 0.207122406742294
H12_0 H 0.671280673553558 0.526233605811502 0.313167273735204
H2_1 H 0.851998731501424 0.562045048956829 0.489128843586297
N2_1 N 0.809313070721740 0.599776046330666 0.547085806018679
C4_1 C 0.657154724786638 0.612180270308298 0.542729676007710
C6_1 C 0.822419993129424 0.742880455351307 0.554276185074695
C5_1 C 0.668416329994703 0.752159235970432 0.577623978514232
H9_1 H 0.616445681371395 0.607028754971915 0.473886435341761
H10_1 H 0.600543839570715 0.542402490061961 0.584172980422610
H13_1 H 0.848019863514469 0.790293706025837 0.490330791720709
H14_1 H 0.895998359787704 0.776162530921523 0.605090067592934
H11_1 H 0.608637207052368 0.826316536275382 0.543208914550966
H12_1 H 0.650255779522601 0.759819475732254 0.649820175853310
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            248
# Energy:          -5877.6807281 kJ/mol
# Relative energy: 2.5917265 kJ/mol
# Density:         1.009274019 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_248
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 4.364246892016947
_cell_length_b 9.834771099840362
_cell_length_c 35.017624893344930
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.986367843637745 0.807189478245325 0.778993164950985
C4_0 C 0.997402312192446 0.949832643912893 0.793503091193030
C6_0 C 1.062308470647258 0.756356516769611 0.817941825602283
H2_0 H 1.149592354767291 0.787587019242035 0.758234330903677
C5_0 C 0.965333144266703 0.895333312058505 0.834670306370310
H9_0 H 1.220835271104041 0.999157102014980 0.788711473135235
H10_0 H 0.817033764136859 1.017343319258658 0.782560973124288
H13_0 H 1.308954467025854 0.736152558748326 0.821932788573795
H14_0 H 0.932747218497478 0.666178492202434 0.826994152340195
H11_0 H 1.112184615111709 0.940316529982823 0.856637437737121
H12_0 H 0.727509491372494 0.895536148052453 0.844740052747424
H12_1 H 0.710444418316067 0.643248063278738 0.904375189542576
C5_1 C 0.942265247430059 0.634405370246022 0.916153945183600
C4_1 C 0.946386841209327 0.578714682603064 0.957399483076352
C6_1 C 1.060140338615196 0.769110547673341 0.933552605039745
H11_1 H 1.089331660354244 0.583661357732964 0.895220547881255
N2_1 N 0.967341324576346 0.720531318369442 0.972181729750813
H9_1 H 1.152384164066126 0.517478353096919 0.963312621493265
H10_1 H 0.745068799699989 0.521525758070058 0.967260782702995
H13_1 H 1.310128126536617 0.781424951535005 0.930461856065338
H14_1 H 0.948151573001574 0.863527088484528 0.924260632207955
H2_1 H 1.132663095157131 0.734137956755354 0.993165527129397
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            249
# Energy:          -5877.6684259 kJ/mol
# Relative energy: 2.6040287 kJ/mol
# Density:         1.033785126 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_249
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.270449018388240
_cell_length_b 7.553275080090010
_cell_length_c 9.241825554832470
_cell_angle_alpha 88.152146094518102
_cell_angle_beta 93.759850111148353
_cell_angle_gamma 91.347100666900104
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.289809909693175 0.794046329853187 0.915054005109464
C4_0 C 0.308321101958473 0.631910315428407 0.828871292515321
C6_0 C 0.010694876617618 0.760037109838087 0.921444620465137
H2_0 H 0.391294124560650 0.791849037836999 1.014496423947936
C5_0 C 0.018756010195982 0.638949380569933 0.790265546439805
H9_0 H 0.436465053517020 0.645116985967022 0.739947677985830
H10_0 H 0.360546666917395 0.512510290361330 0.894901753349723
H13_0 H -0.106618577202018 0.878274454150099 0.909593476562905
H14_0 H -0.040413107667657 0.685167552683737 1.019997948485505
H11_0 H -0.026544683988780 0.709781656779181 0.686617782110711
H12_0 H -0.091117288260845 0.514288696301115 0.793413890288368
H2_1 H 0.388997889937095 1.027872997641719 0.820108599490018
N2_1 N 0.469485331741297 1.143818235061769 0.778623840500411
C4_1 C 0.343754527800296 1.215637407913525 0.640598029303307
C6_1 C 0.705932320339742 1.115842658501271 0.702906062454890
C5_1 C 0.607555450335487 1.242679796886891 0.578386638506001
H9_1 H 0.229909490365294 1.333771523782854 0.651828266359269
H10_1 H 0.224684415853109 1.116453069487570 0.580885800981679
H13_1 H 0.882929204920608 1.153365205420669 0.764693492075623
H14_1 H 0.723735336574862 0.979233489481248 0.666627428787301
H11_1 H 0.683052364724568 1.378328690166929 0.589378669164863
H12_1 H 0.627639764580873 1.201092515360534 0.467471982128115
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            250
# Energy:          -5877.6641733 kJ/mol
# Relative energy: 2.6082813 kJ/mol
# Density:         1.01841937 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_250
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'A b a 2'
_symmetry_Int_Tables_number 41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/2,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 35.029401482680520
_cell_length_b 9.771497513351783
_cell_length_c 4.351598852804186
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.528096442265779 0.222180526231957 0.366526702306390
C4_0 C -0.566724370998210 0.270688824238694 0.460224692458723
C6_0 C -0.542920255053832 0.079877027580023 0.335251121196290
H2_0 H -0.507213222775680 0.233621387836840 0.533809832758875
C5_0 C -0.584203866118001 0.135556734113819 0.340212392719122
H9_0 H -0.569846874231937 0.283096861244780 0.710794943223918
H10_0 H -0.576000928179675 0.365816280424230 0.348068222841807
H13_0 H -0.536433819454108 0.013853605363849 0.533914335701213
H14_0 H -0.533543867133652 0.026938922128162 0.125801063948476
H11_0 H -0.604628036104904 0.083267556522578 0.490084453333473
H12_0 H -0.596659254185961 0.145674537188022 0.110261265295954
H12_1 H -0.643934868296340 0.447006450778415 0.511693637120526
C5_1 C -0.665352370323142 0.397872839233136 0.365560958178606
C4_1 C -0.706720422481008 0.452007262976463 0.385035490987916
C6_1 C -0.681885029720270 0.259499578171051 0.475339456716126
H11_1 H -0.654648019981321 0.393481164406249 0.129048739638565
N2_1 N -0.720881661682067 0.308026341783427 0.393482501405002
H9_1 H -0.717403867771866 0.512982346447812 0.191289040669210
H10_1 H -0.712172700609357 0.509410634531094 0.598631623759004
H13_1 H -0.672606195623983 0.166767633509559 0.353610443068230
H14_1 H -0.677948499101615 0.243356467178977 0.724238248764926
H2_1 H -0.741647775055645 0.290522346955925 0.558301446407649
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            251
# Energy:          -5877.6545865 kJ/mol
# Relative energy: 2.6178681 kJ/mol
# Density:         0.9669023074 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_251
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b a 2'
_symmetry_Int_Tables_number 32
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
_cell_length_a 18.257364225056946
_cell_length_b 9.595589374992231
_cell_length_c 4.477617802872842
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.110007509053574 0.473963100210928 0.743442053033648
C4_0 C -0.185220058393594 0.533251388926532 0.763259529057031
C6_0 C -0.080478857261955 0.613604352306006 0.661495691415716
H2_0 H -0.104173780237510 0.399169346191247 0.577017275406438
C5_0 C -0.151965972014059 0.681343613546341 0.777198517432718
H9_0 H -0.218133883832843 0.516119286013079 0.559721131067152
H10_0 H -0.217209360297756 0.497586518094577 0.956908653811104
H13_0 H -0.073104724788622 0.626632969356060 0.418535687971420
H14_0 H -0.028990394398375 0.641450248308054 0.773107913807745
H11_0 H -0.177289158204147 0.762265030187506 0.638956031335103
H12_0 H -0.146889742806231 0.719856291822850 1.006748541395864
H2_1 H -0.092662315145441 0.352687592094312 1.078782235635036
N2_1 N -0.100392883938225 0.276730291268742 1.241348897106836
C4_1 C -0.165133767405128 0.186606435160705 1.181881732363737
C6_1 C -0.051579816354869 0.152957730513113 1.219789599031635
C5_1 C -0.118922484856951 0.057464675165290 1.266027979836787
H9_1 H -0.213688740622128 0.209990379752591 1.318262344453787
H10_1 H -0.181456274334812 0.186044924924823 0.944652768316922
H13_1 H -0.007763043701781 0.148920458321585 1.387791187262227
H14_1 H -0.026844912183463 0.139682562474765 0.996560301323321
H11_1 H -0.126050126775786 0.027009345432419 1.500237831008174
H12_1 H -0.123665847625365 -0.034945355091767 1.124044546627601
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            252
# Energy:          -5877.6446821 kJ/mol
# Relative energy: 2.6277725 kJ/mol
# Density:         0.9815802072 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_252
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.370894880217557
_cell_length_b 18.469007663222815
_cell_length_c 9.572955074902570
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.837387702162388
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.690229594831894 0.111826084714535 0.455577334696118
C4_0 C -0.762923230056822 0.183761002420420 0.517143256043216
C6_0 C -0.712485525939413 0.077709226549137 0.596135577846190
H2_0 H -0.852836340535549 0.094727805697721 0.382659400517285
C5_0 C -0.681444045143581 0.153506927372141 0.663649678768500
H9_0 H -0.625339724873544 0.229040037551218 0.477687052890962
H10_0 H -1.007145524414912 0.198186962344468 0.506579281220614
H13_0 H -0.533305930779289 0.037736250479508 0.620100022604082
H14_0 H -0.936809551201817 0.052546301537963 0.615206552211725
H11_0 H -0.445259552137827 0.165836019953940 0.695533695817074
H12_0 H -0.834895512200592 0.166823859800383 0.749324658084089
H2_1 H -0.353103789535457 0.099922447378551 0.332131493312064
N2_1 N -0.194630530745745 0.096015565861479 0.252504735634087
C4_1 C -0.179976004177393 0.162643591028526 0.165128507313174
C6_1 C -0.307988431768792 0.053785249063868 0.129653534013631
C5_1 C -0.205424650510989 0.115624655109590 0.031843380783063
H9_1 H 0.030096559746495 0.194638749560721 0.179998933448438
H10_1 H -0.378243142284702 0.198799116577804 0.178305761223561
H13_1 H -0.198150061801682 0.000741105617829 0.116598672544853
H14_1 H -0.558174406780290 0.046040651907462 0.128963276484241
H11_1 H 0.016965438943755 0.105264733610562 -0.015645446112119
H12_1 H -0.367664945364069 0.133088991592059 -0.049582859784047
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            253
# Energy:          -5877.6410462 kJ/mol
# Relative energy: 2.6314084 kJ/mol
# Density:         1.023974914 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_253
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 18.591166775538646
_cell_length_b 5.363516392693778
_cell_length_c 7.428374245195685
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.036422776618210 0.200749969893549 0.543474389427299
C4_0 C 0.088695232973711 0.155240349834946 0.692737616084852
C6_0 C 0.039043600312068 0.474139293156804 0.582326338604525
H2_0 H -0.012997040356735 0.118834470375589 0.565955816891109
C5_0 C 0.109627540894782 0.434056669891612 0.688065425477312
H9_0 H 0.062978365424570 0.101025761112580 0.820332645867801
H10_0 H 0.130836754331662 0.018584290639935 0.660933606981008
H13_0 H -0.004744315214295 0.540158560117051 0.669861348315337
H14_0 H 0.040822379710019 0.594195245214798 0.462745298746871
H11_0 H 0.114812776084324 0.531078951141984 0.817032232533207
H12_0 H 0.157716502042398 0.468838694326956 0.606366701307108
H2_1 H 0.082117926965500 0.087310705600889 0.309223785558692
N2_1 N 0.106258172952772 0.012845121576246 0.195427219678109
C4_1 C 0.144765096881802 -0.227281119552650 0.226040067902040
C6_1 C 0.175568659333878 0.130848496532029 0.141205691867218
C5_1 C 0.207185706608833 -0.131447782087922 0.108000435100285
H9_1 H 0.161455918402793 -0.255612407649665 0.366969443494938
H10_1 H 0.115826583339419 -0.394132746210460 0.180695655531989
H13_1 H 0.203022094994455 0.227854645192634 0.252909718340903
H14_1 H 0.172128590556616 0.258326175818552 0.025868040914264
H11_1 H 0.262079978879928 -0.167462368596916 0.154228851767459
H12_1 H 0.202000511998661 -0.189960813417956 -0.032712685392326
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            254
# Energy:          -5877.6205655 kJ/mol
# Relative energy: 2.6518891 kJ/mol
# Density:         0.9727176161 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_254
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2'
_symmetry_Int_Tables_number 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/2,y+1/2,-z
4 x+1/2,-y+1/2,-z
_cell_length_a 9.624231068990984
_cell_length_b 18.293251294878512
_cell_length_c 4.428897495152133
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.024252717251622 0.609578425611655 0.996210802335908
C4_0 C -0.034553977832857 0.684857593550936 0.988026884960286
C6_0 C -0.114143599863360 0.579921249418529 1.084622468797346
H2_0 H 0.100434513550634 0.602816524679708 1.160362835212506
C5_0 C -0.182572687756559 0.652040599275904 0.978719315314547
H9_0 H -0.014688709331998 0.716176614988742 1.196533994187021
H10_0 H -0.001197535531863 0.718121928286257 0.794136004263679
H13_0 H -0.123967289762740 0.571229984827692 1.330183570096618
H14_0 H -0.143805090141275 0.529253158953835 0.968613199205666
H11_0 H -0.261373896191398 0.676659601577242 1.125240235307256
H12_0 H -0.223561593944923 0.648276133615241 0.748246421891225
H2_1 H 0.146924455592321 0.591871497630650 0.659574418608986
N2_1 N 0.223693267907984 0.599163174579508 0.497295300150374
C4_1 C 0.347566955600455 0.551003376954329 0.525628792560898
C6_1 C 0.312348133179696 0.664343446539346 0.555286776228230
C5_1 C 0.442084642620884 0.618366869862157 0.476065018185660
H9_1 H 0.360048580425650 0.527371125852063 0.753433594798675
H10_1 H 0.352981492656206 0.506549056107895 0.359213055428251
H13_1 H 0.311652774100066 0.681460823891113 0.794162750321885
H14_1 H 0.289002948496972 0.712194867646950 0.413899164497062
H11_1 H 0.533531285787547 0.624034924296086 0.621124086122781
H12_1 H 0.473362360013997 0.624619675404896 0.239446288429456
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            255
# Energy:          -5877.6160598 kJ/mol
# Relative energy: 2.6563948 kJ/mol
# Density:         0.9709059508 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_255
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 8.689190223047580
_cell_length_b 20.806359725316081
_cell_length_c 4.321025021169151
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.058937013781703 0.398574417204761 0.266486190738210
C4_0 C 0.155768296602405 0.457246213822488 0.300716954748872
C6_0 C 0.196127171326194 0.357564986953158 0.327406849810833
H2_0 H -0.027923964677687 0.393922056825945 0.429912656578996
C5_0 C 0.300856929237445 0.415522953796355 0.251071726536848
H9_0 H 0.132225933656192 0.495570396211087 0.132591104624021
H10_0 H 0.151109634174818 0.478084421437299 0.535312383593168
H13_0 H 0.205312696224075 0.314652034447812 0.179927740860029
H14_0 H 0.205873107608602 0.342578048849401 0.571643378024392
H11_0 H 0.338953947088155 0.415420765710139 0.009325486442383
H12_0 H 0.399938703350858 0.424316009727261 0.401701258106908
H2_1 H -0.078513570898932 0.383866175135966 -0.072038590508647
N2_1 N -0.163791909781886 0.372448535294654 -0.231868330113633
C4_1 C -0.321511178931615 0.390891698439304 -0.129804806774836
C6_1 C -0.208520476569023 0.303375005011567 -0.225961146561000
C5_1 C -0.379965630798567 0.323131910787873 -0.218585287620476
H9_1 H -0.371269773936738 0.432135924685153 -0.253703564633629
H10_1 H -0.328884907110812 0.400266780611937 0.120945128394738
H13_1 H -0.168472047651469 0.275193154190297 -0.425573833498386
H14_1 H -0.172287422241590 0.278482192577089 -0.012476939180193
H11_1 H -0.433949057349959 0.321731529124348 -0.447706744358564
H12_1 H -0.454604635742856 0.298431026623964 -0.052820233010035
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            256
# Energy:          -5877.6147435 kJ/mol
# Relative energy: 2.6577111 kJ/mol
# Density:         0.9704506916 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_256
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 17.101453232354007
_cell_length_b 5.463520814024355
_cell_length_c 16.729780947364315
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.583229797096037 -0.001309245943288 0.840596305679483
C4_0 C -0.608219488448234 0.120622750664509 0.915732647951511
C6_0 C -0.653922751608159 -0.159545724709553 0.842774111158818
H2_0 H -0.577859491337696 0.107874313782148 0.789861905059745
C5_0 C -0.663793559365720 -0.096888174769317 0.932378125483064
H9_0 H -0.560998646472588 0.155277518590135 0.958854033383739
H10_0 H -0.640336128250146 0.293369927974286 0.905858396754887
H13_0 H -0.643635307598314 -0.351899777694635 0.826445546504351
H14_0 H -0.702824080713920 -0.089044941278927 0.806242115299861
H11_0 H -0.637147541131799 -0.234597950770534 0.971449389545721
H12_0 H -0.722724634310994 -0.054951420730704 0.953862349595768
H2_1 H -0.484789943472075 -0.163232525570587 0.824728157767034
N2_1 N -0.434219906512081 -0.265338666617243 0.816184935147627
C4_1 C -0.427527969366809 -0.478197144133573 0.871373198008598
C6_1 C -0.361696300919599 -0.158202074891037 0.850622781617307
C5_1 C -0.340774676940797 -0.411542095218395 0.885831911176001
H9_1 H -0.440666678619438 -0.656288519200637 0.843987479606343
H10_1 H -0.463491412833510 -0.458270661235569 0.925818652819521
H13_1 H -0.321602176275373 -0.078262299724057 0.806344529687424
H14_1 H -0.372676947537351 -0.020519898777126 0.897464489518279
H11_1 H -0.301127387813322 -0.516024963846152 0.847406884009589
H12_1 H -0.318925768409483 -0.416911351855594 0.947267514002717
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            257
# Energy:          -5877.6074027 kJ/mol
# Relative energy: 2.6650519 kJ/mol
# Density:         1.03652751 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_257
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.419740365708307
_cell_length_b 8.228675435603872
_cell_length_c 10.702209480166953
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 80.702238330937931
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.337823460176472 0.867229306160989 0.332886204128695
C4_0 C -0.178474169787175 0.803610780575368 0.354119067107856
C6_0 C -0.334529369659886 0.754751047002449 0.222963604697256
H2_0 H -0.430819221624534 0.842250133001069 0.406422547250129
C5_0 C -0.152036237459016 0.729460723165072 0.219827444464773
H9_0 H -0.092925323353646 0.897223774257345 0.374085211586736
H10_0 H -0.187393476983997 0.710770707790394 0.429215334494309
H13_0 H -0.373153764443439 0.808793536249114 0.138923477854874
H14_0 H -0.404798917124654 0.642671436226833 0.246637660307972
H11_0 H -0.078987208782229 0.807395882471505 0.149986717533111
H12_0 H -0.105781914516878 0.605073023791702 0.209318058280941
H2_1 H -0.359280031606608 1.110913450768219 0.404247595575652
N2_1 N -0.366726949239366 1.195105672401068 0.476102753207729
C4_1 C -0.296455058346518 1.358194342382656 0.441764380307814
C6_1 C -0.249309326526186 1.170311815899244 0.564651108344153
C5_1 C -0.217610582542472 1.355350449820930 0.562755792010501
H9_1 H -0.206474846438288 1.357653865684876 0.354621836264859
H10_1 H -0.385228968501063 1.453920468647368 0.433443962209030
H13_1 H -0.142304397617589 1.100171676127701 0.523008725802247
H14_1 H -0.300828639884792 1.114478114807471 0.655425111379721
H11_1 H -0.091970099627454 1.394502273970187 0.553345458115889
H12_1 H -0.288081453451465 1.418676967333484 0.643266199798948
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            258
# Energy:          -5877.6017003 kJ/mol
# Relative energy: 2.6707543 kJ/mol
# Density:         1.031459991 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_258
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 9.664290051475614
_cell_length_b 4.401485071369282
_cell_length_c 34.577120554399400
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.787787163560566
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.252224066255034 0.503669321513279 -0.154390688429071
C4_0 C 0.397989137778616 0.506253063686947 -0.168154718825102
C6_0 C 0.202806225838504 0.585183375851999 -0.194050096526674
H2_0 H 0.232477192195228 0.664624770445227 -0.133344480841377
C5_0 C 0.343471976928875 0.481819578752582 -0.210230709397826
H9_0 H 0.452297734770125 0.722309288452114 -0.162538810087439
H10_0 H 0.462802511010225 0.320271517988905 -0.156984393805991
H13_0 H 0.185500264876065 0.831071417037225 -0.197859724206550
H14_0 H 0.109463036744612 0.463614885108924 -0.203987348743211
H11_0 H 0.391581696109040 0.626469338205804 -0.232009142285166
H12_0 H 0.341335089343353 0.246966871837688 -0.220733448309351
H2_1 H 0.235518681725956 0.163941967762099 -0.117046273936891
N2_1 N 0.252318872465448 0.003055758812971 -0.095648822417522
C4_1 C 0.399013666216175 -0.011318180829903 -0.081589623423123
C6_1 C 0.207779170509159 0.097853825060021 -0.056354992001979
C5_1 C 0.347881479260044 -0.012832626697924 -0.039461045989792
H9_1 H 0.459948354801982 0.192853018966411 -0.088452386699997
H10_1 H 0.456504804266043 -0.211261584969403 -0.091473966741014
H13_1 H 0.194267368654028 0.345584441191824 -0.053578921074798
H14_1 H 0.113583733329485 -0.014867131334317 -0.046083841972489
H11_1 H 0.401104416649170 0.136310651618760 -0.018770446432891
H12_1 H 0.342126424499345 -0.242125718480912 -0.027229664833945
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            259
# Energy:          -5877.6012492 kJ/mol
# Relative energy: 2.6712053 kJ/mol
# Density:         1.019345397 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_259
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 4_1/a'
_symmetry_Int_Tables_number 88
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -y,x+1/2,z+1/4
4 y+1/2,-x,z+3/4
5 -x,-y+1/2,-z+1/4
6 x+1/2,y,-z+3/4
7 y,-x,-z
8 -y+1/2,x+1/2,-z+1/2
9 x+1/2,y+1/2,z+1/2
10 -x,-y,z
11 -y+1/2,x,z+3/4
12 y,-x+1/2,z+1/4
13 -x+1/2,-y,-z+3/4
14 x,y+1/2,-z+1/4
15 y+1/2,-x+1/2,-z+1/2
16 -y,x,-z
_cell_length_a 23.719282704140401
_cell_length_b 23.719282704140401
_cell_length_c 5.290233897740169
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.324906444891756 -0.274525335841129 -0.972702347086992
C4_0 C 0.384154446335090 -0.287526890116362 -1.045838220092479
C6_0 C 0.331680704300692 -0.308799903890846 -0.737983696037419
H2_0 H 0.294586570369146 -0.291205630768831 -1.092832864548198
C5_0 C 0.396366862941187 -0.306740624167641 -0.771893495977173
H9_0 H 0.387547982244007 -0.322487386220499 -1.182533737444844
H10_0 H 0.408087063843277 -0.251422143178733 -1.119486076024903
H13_0 H 0.314717544779478 -0.351823762950563 -0.757122253007268
H14_0 H 0.313540232059333 -0.289887844944090 -0.566858810645669
H11_0 H 0.419384709388865 -0.346362370628433 -0.747525904492525
H12_0 H 0.416346939139638 -0.273800653961234 -0.657496777046261
H13_1 H 0.355374874582206 -0.421438587160149 -1.029822564133114
C6_1 C 0.358667799813456 -0.463610133274635 -0.944906904916753
N2_1 N 0.417480982577922 -0.482438774065064 -0.891341190476194
C5_1 C 0.344711967904054 -0.469370832853934 -0.660571497316830
H14_1 H 0.334455017743615 -0.493356116237903 -1.062320701837042
C4_1 C 0.399044664249501 -0.505052779575408 -0.641603055864738
H2_1 H 0.433097530012102 -0.513458616145121 -1.009191339603184
H11_1 H 0.348102704064883 -0.429304947876826 -0.558568283980404
H12_1 H 0.304933373336937 -0.489881737613543 -0.609952539286964
H9_1 H 0.427834043579178 -0.496462981520724 -0.483794994117770
H10_1 H 0.390279550145919 -0.550692229925058 -0.645747204279903
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            260
# Energy:          -5877.5987732 kJ/mol
# Relative energy: 2.6736814 kJ/mol
# Density:         1.027790585 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_260
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 9.194377911907827
_cell_length_b 5.314309689843322
_cell_length_c 15.143897310825349
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 85.792331959214820
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.589144834722099 0.307978596117969 0.144553640542140
C4_0 C -0.676428539294238 0.350987833728597 0.066839435270277
C6_0 C -0.590056836513490 0.032341304442854 0.126734997959317
H2_0 H -0.486171148548622 0.386515946772161 0.141620357233858
C5_0 C -0.723000702941193 0.071462382736825 0.071461110936489
H9_0 H -0.761901636161738 0.494538886129296 0.076806603602313
H10_0 H -0.610288744406103 0.394801893345340 0.005079097524631
H13_0 H -0.602901236311298 -0.087775990385316 0.185721343656001
H14_0 H -0.493554614374446 -0.032102294370624 0.085344918296117
H11_0 H -0.826786686068915 0.044819820770519 0.110785114767185
H12_0 H -0.725192097243918 -0.032803401310802 0.009254089005643
H2_1 H -0.684044592706526 0.394500441107514 0.262960016386058
N2_1 N -0.724493499402549 0.459557940576143 0.324611522018985
C4_1 C -0.869518781323770 0.356891546090133 0.356995849781543
C6_1 C -0.788015518573647 0.717098685681535 0.321898641704618
C5_1 C -0.922137285572929 0.626353453927622 0.380744250184018
H9_1 H -0.930100252017166 0.271545203448612 0.304258996219791
H10_1 H -0.867076591879118 0.221041996128252 0.411569327234362
H13_1 H -0.816957986568994 0.773989908532417 0.255352836638908
H14_1 H -0.720380490697299 0.866011372387209 0.348057101556891
H11_1 H -1.029474278584734 0.681276908589437 0.360535051926691
H12_1 H -0.915699246392259 0.671627420726446 0.450886363680136
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            261
# Energy:          -5877.5943042 kJ/mol
# Relative energy: 2.6781504 kJ/mol
# Density:         0.9759457262 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_261
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 10.032849009076608
_cell_length_b 4.349439190383083
_cell_length_c 17.995605912644734
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 81.756766947251592
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.760760766160160 0.985093005455159 0.397408072616835
C4_0 C -0.620589446498548 1.011756790749815 0.357522927074324
C6_0 C -0.814175439964859 1.045798510515572 0.325720741510466
H2_0 H -0.783758344446721 1.150637997988673 0.438989633675578
C5_0 C -0.674270145604736 0.967148906838114 0.281958911947896
H9_0 H -0.576520499169918 1.242002371568465 0.362729109484762
H10_0 H -0.549875048600890 0.838832120007583 0.373460475281493
H13_0 H -0.841841279665342 1.288762055008509 0.318987265571747
H14_0 H -0.899734480023232 0.900580151489213 0.315983076874441
H11_0 H -0.634403940724876 1.117904347682289 0.235347476131952
H12_0 H -0.667164522221929 0.727958265868385 0.262738090211347
H2_1 H -0.783224525849458 0.648545969625156 0.467551305232841
N2_1 N -0.790787311739062 0.482722142061558 0.509480634962428
C4_1 C -0.904082386553526 0.533909409407954 0.571402054597431
C6_1 C -0.692564308660960 0.518948806758819 0.563555610642344
C5_1 C -0.807843817473957 0.461869448356854 0.628905803913915
H9_1 H -0.939422087720632 0.774262984919631 0.574848967519759
H10_1 H -0.991386179332616 0.382434347160381 0.570492808894633
H13_1 H -0.650979419456734 0.753695377717263 0.564452397732261
H14_1 H -0.608357675432873 0.354634373652282 0.556052300466671
H11_1 H -0.813064542824044 0.609967054818403 0.678413217675589
H12_1 H -0.813609990693123 0.220894039789720 0.646858118032249
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            262
# Energy:          -5877.5902495 kJ/mol
# Relative energy: 2.6822051 kJ/mol
# Density:         1.027762729 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_262
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 8.678331435924839
_cell_length_b 5.313544020398144
_cell_length_c 16.324537167651631
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.374542970519798
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.107350399859252 0.687136116750639 0.363375977629962
C4_0 C -0.183415724250918 0.439238001876861 0.371630042727717
C6_0 C -0.185862660808336 0.794685609228108 0.428960012611925
H2_0 H -0.142437348853278 0.766507415869178 0.304545355866342
C5_0 C -0.221756593510713 0.525405007334800 0.455788867134031
H9_0 H -0.290089741059340 0.407498445234593 0.323434977646556
H10_0 H -0.105782836886770 0.275818815206025 0.372409022886622
H13_0 H -0.293106731025443 0.902458433627294 0.403434557018520
H14_0 H -0.109806075297446 0.912798997153988 0.475485070937578
H11_0 H -0.341143195629673 0.489789997025284 0.465436058494805
H12_0 H -0.137195299675959 0.456902546918616 0.510157453336275
H2_1 H 0.116299002667309 0.764260592935807 0.339521252245153
N2_1 N 0.199799869441592 0.861474005597811 0.315069272252964
C4_1 C 0.208176057333364 1.133692480642004 0.337850565787661
C6_1 C 0.365778726845605 0.826922606624882 0.359254091976426
C5_1 C 0.389468990438700 1.115195070334898 0.357968191676703
H9_1 H 0.159499473911021 1.175430260907396 0.393701035849143
H10_1 H 0.153892631572348 1.261447809459262 0.287541037269976
H13_1 H 0.377093956873094 0.752923346535044 0.423233456242146
H14_1 H 0.437399259970526 0.709923512059344 0.325648621106390
H11_1 H 0.450909309410595 1.203999586143055 0.415706484098340
H12_1 H 0.443198488664617 1.177173655385420 0.306014174279936
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            263
# Energy:          -5877.5669752 kJ/mol
# Relative energy: 2.7054794 kJ/mol
# Density:         0.990467814 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_263
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2'
_symmetry_Int_Tables_number 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/2,y+1/2,-z
4 x+1/2,-y+1/2,-z
_cell_length_a 12.312962895949518
_cell_length_b 14.023128275896125
_cell_length_c 4.434978378167998
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.045351452735515 0.694955689806722 0.983373992501904
C4_0 C 0.110641446453489 0.784049846426529 0.955683660019002
C6_0 C -0.050138794354474 0.751420216443467 1.087051924566597
H2_0 H 0.075965465606882 0.649227355942277 1.147490127283927
C5_0 C 0.005457339219789 0.843931151959574 0.975876405277504
H9_0 H 0.165847032191917 0.795887302586693 1.148123422439590
H10_0 H 0.158275908614154 0.789593169506585 0.746739162033272
H13_0 H -0.061087585071783 0.749717036811968 1.333718347280010
H14_0 H -0.127546844580537 0.731617661203369 0.980324029882161
H11_0 H 0.005620788394286 0.904898561764311 1.130285034709039
H12_0 H -0.023852254729311 0.867749500816008 0.755111914971000
H2_1 H 0.086472869848870 0.611620233476784 0.646632560831649
N2_1 N 0.136144953305146 0.582250529363326 0.482526845802352
C4_1 C 0.253929655661171 0.591157035281362 0.551942021580527
C6_1 C 0.146133841054261 0.476346522265502 0.482685660314563
C5_1 C 0.270601117163638 0.487075994313234 0.447689444348633
H9_1 H 0.296347753993606 0.647703059202849 0.427050891960300
H10_1 H 0.270571174997764 0.600484510921853 0.794606497754411
H13_1 H 0.101749903636887 0.440549160280147 0.300272710255518
H14_1 H 0.122748901634987 0.443115913070636 0.698572607309592
H11_1 H 0.296903618361479 0.482310317787808 0.212129961221538
H12_1 H 0.322483836770654 0.441390391970797 0.586565372309951
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            264
# Energy:          -5877.5649041 kJ/mol
# Relative energy: 2.7075505 kJ/mol
# Density:         1.03886796 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_264
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 10.870578505971935
_cell_length_b 5.296563399829579
_cell_length_c 16.250462851271656
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 51.288845594006524
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.388525816974358 0.196525174024199 0.077956382810758
C4_0 C -0.311605987273785 -0.051593384321574 0.029290361729512
C6_0 C -0.311559077743617 0.304325776441135 -0.029012991879787
H2_0 H -0.352527417276226 0.276104140679707 0.118110562624693
C5_0 C -0.274735765274608 0.034160917064108 -0.074883136942323
H9_0 H -0.204088333535386 -0.082194672403584 0.021142002932919
H10_0 H -0.388795163480882 -0.216177745770095 0.069278283170608
H13_0 H -0.204364569586641 0.414126448495674 -0.060238291169580
H14_0 H -0.389157918762399 0.420883313802221 -0.035169180248514
H11_0 H -0.155223372778437 -0.001341387758119 -0.147607098824933
H12_0 H -0.359926726846987 -0.036198189345373 -0.084498529135769
H2_1 H -0.615949578382665 0.279296851795357 0.219589658982473
N2_1 N -0.700467554049712 0.376274763177767 0.287923158282227
C4_1 C -0.698900847688642 0.654003278741171 0.271919316689928
C6_1 C -0.864186729032862 0.362484598604164 0.323517685661263
C5_1 C -0.880773126386834 0.650228296601719 0.343767988709410
H9_1 H -0.645912388702272 0.705128890277442 0.190215590489845
H10_1 H -0.642960761541433 0.767477988191303 0.296814659997231
H13_1 H -0.869552192251254 0.311510795746821 0.260035376605069
H14_1 H -0.943644740449287 0.236944397479094 0.391091950916408
H11_1 H -0.936715781157300 0.760277991378628 0.318300244059476
H12_1 H -0.936076746348010 0.696616452291674 0.425978396300216
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            265
# Energy:          -5877.5646095 kJ/mol
# Relative energy: 2.7078451 kJ/mol
# Density:         1.034640301 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_265
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'A b a 2'
_symmetry_Int_Tables_number 41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/2,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 17.277164961135689
_cell_length_b 9.629180724104980
_cell_length_c 4.406442862064448
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.808665831792878 -0.252378758088628 0.021627058811197
C4_0 C 0.887831213745084 -0.299466851120014 -0.064355448158615
C6_0 C 0.836432360431474 -0.105541305910009 0.028030544167044
H2_0 H 0.766402528306210 -0.270806218472480 -0.140003573199450
C5_0 C 0.920673248904831 -0.158650042654144 0.044120953925736
H9_0 H 0.907861354858873 -0.393764201702590 0.052595399704099
H10_0 H 0.894913821576699 -0.314647702420394 -0.310811943039801
H13_0 H 0.814912831108334 -0.044002135384059 0.220002170564069
H14_0 H 0.824388793232521 -0.047801111806993 -0.182685099970096
H11_0 H 0.942817885072164 -0.162706702431383 0.276949676620700
H12_0 H 0.963595780214457 -0.107799427788306 -0.100925352224883
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            266
# Energy:          -5877.5476405 kJ/mol
# Relative energy: 2.7248141 kJ/mol
# Density:         1.031718977 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_266
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 34.756015832545984
_cell_length_b 5.303933013888712
_cell_length_c 7.975903883062929
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.904094555333746 0.911346858379357 0.101147374827028
C4_0 C 0.916901101157208 0.670781242797687 0.021723357014377
C6_0 C 0.943976589229824 1.011971555743499 0.086539590079607
H2_0 H 0.883619613265774 1.010988846645431 0.034119907751385
C5_0 C 0.958911711819180 0.739560192916052 0.065225629318098
H9_0 H 0.904756690971767 0.499326389878740 0.077754801423783
H10_0 H 0.911849240713706 0.665147223207291 -0.114687014313626
H13_0 H 0.954136582388180 1.120192534165667 0.195391148482196
H14_0 H 0.948383581867712 1.126015949330720 -0.027467843984044
H11_0 H 0.968184840877484 0.656517325361203 0.184446917343737
H12_0 H 0.980962359122260 0.705761623734893 -0.030039826375087
H2_1 H 0.869601620618939 0.839673967413695 0.289910973594855
N2_1 N 0.847633299527649 0.808294400673813 0.375309945112257
C4_1 C 0.809874307041510 0.911549279915557 0.318258770420294
C6_1 C 0.831622027870549 0.547207584899720 0.369870532330542
C5_1 C 0.790475723026522 0.656428949499109 0.358565966964768
H9_1 H 0.799828820929510 1.076366570058208 0.389183533390621
H10_1 H 0.809401151492502 0.959136559593966 0.183760874142096
H13_1 H 0.838357020858268 0.431586413140654 0.480233944840686
H14_1 H 0.840021866663593 0.440473429366246 0.257194280733175
H11_1 H 0.775380166461327 0.656611190482436 0.479248136947008
H12_1 H 0.771471581597417 0.576875263630926 0.262809924267476
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            267
# Energy:          -5877.5353383 kJ/mol
# Relative energy: 2.7371163 kJ/mol
# Density:         1.009571049 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_267
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 8.493004401375520
_cell_length_b 10.525043950841562
_cell_length_c 16.809205717414514
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.636962303275547 0.483024831776930 0.101010655665275
C4_0 C 0.773355378872455 0.572065532847017 0.099200205555430
C6_0 C 0.689986672840463 0.434404709384561 0.179631786486757
H2_0 H 0.633460686258797 0.417608175010756 0.055153593334381
C5_0 C 0.790088884769892 0.555976626595392 0.190151330574087
H9_0 H 0.875953240671223 0.533641680841887 0.067057586604209
H10_0 H 0.747887400829441 0.667342692746825 0.075724410848077
H13_0 H 0.763727674728800 0.348414074278683 0.175253326322163
H14_0 H 0.595163926996184 0.416136453518688 0.222663043661260
H11_0 H 0.908797018242581 0.545897224555027 0.214688559345777
H12_0 H 0.727075689018415 0.630082838819644 0.223052863100128
H2_1 H 0.451718921909737 0.589124194841151 0.075550544865585
N2_1 N 0.371118451922294 0.656766072397553 0.056728939023791
C4_1 C 0.387783092011298 0.780436978449873 0.099024028374686
C6_1 C 0.209907093475881 0.641084565849912 0.090580416845783
C5_1 C 0.207841593584656 0.783591762365395 0.112667516326789
H9_1 H 0.439750016424569 0.857111395423782 0.063197076701167
H10_1 H 0.454672189414737 0.772778109530141 0.155149936540209
H13_1 H 0.121184818158631 0.608723751289121 0.047558028156875
H14_1 H 0.205903019831733 0.577891285672740 0.142785582579460
H11_1 H 0.145076356136204 0.841599365989292 0.068940108184933
H12_1 H 0.166446104423857 0.808967160701333 0.172271325518119
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            268
# Energy:          -5877.5343718 kJ/mol
# Relative energy: 2.7380828 kJ/mol
# Density:         0.9676639041 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_268
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.459004943944125
_cell_length_b 4.497098088645288
_cell_length_c 19.288500105332140
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 107.196334646193066
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.231721472732492 0.531780077154238 0.597363372567633
C4_0 C -0.116587956028704 0.465580585056089 0.561018497876373
C6_0 C -0.115625563245471 0.543858168392133 0.668949600122089
H2_0 H -0.309008061553419 0.363681688169265 0.594214080343786
C5_0 C 0.003724960468515 0.576774359045334 0.629344242864641
H9_0 H -0.106063018177310 0.226159733945711 0.550953131894689
H10_0 H -0.129617889734193 0.586442971818656 0.509964865957521
H13_0 H -0.104768656250210 0.334071885272165 0.699752064654040
H14_0 H -0.127997781431280 0.727269604333922 0.704450177533192
H11_0 H 0.104370854201470 0.443076093379260 0.649063752691603
H12_0 H 0.034296222089112 0.809268590567670 0.624523299244614
H2_1 H -0.361281800826100 0.866185597565281 0.596171815799203
N2_1 N -0.426498712839590 1.034419783091560 0.607265980989157
C4_1 C -0.451052682467906 1.010284888081378 0.679801538355021
C6_1 C -0.588562228019617 0.999725850723106 0.571758122373014
C5_1 C -0.616132955502082 1.085205255185887 0.644340659759944
H9_1 H -0.435366040958154 0.782570040754164 0.702074279094413
H10_1 H -0.384845520207809 1.163803849240178 0.721153269927354
H13_1 H -0.620741072370339 0.767960166536403 0.555983743387520
H14_1 H -0.634858079472714 1.144146613825496 0.524623277154123
H11_1 H -0.698348890617459 0.957110838273249 0.661534487036082
H12_1 H -0.638720581552560 1.323218112195673 0.647279922960998
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            269
# Energy:          -5877.5314539 kJ/mol
# Relative energy: 2.7410007 kJ/mol
# Density:         1.005838869 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_269
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -x,y+1/2,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 10.929398682899654
_cell_length_b 17.179862443390213
_cell_length_c 8.032023721055706
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.829247108784908 0.450692642135319 0.401449427228556
C4_0 C 0.754061351558647 0.378547714826382 0.412512779215923
C6_0 C 0.938232654746746 0.406953672488004 0.462312123280789
H2_0 H 0.798999780475569 0.494894882667888 0.479361496008038
C5_0 C 0.872792707270072 0.329887482152668 0.417966411832549
H9_0 H 0.700967530009997 0.374503220888166 0.529025990305817
H10_0 H 0.691559238341702 0.369030952528587 0.307211533372963
H13_0 H 0.953517071913351 0.413210463081066 0.597438804029705
H14_0 H 1.024328405640556 0.420435853554629 0.397898557891860
H11_0 H 0.877593138914069 0.282237415588512 0.508172206264408
H12_0 H 0.899017105028512 0.308047008776481 0.294734028377490
H2_1 H 0.815633809762378 0.518589629384125 0.208515718923185
N2_1 N 0.801800349181675 0.562401071371241 0.121513551618136
C4_1 C 0.787590571380108 0.640437930381528 0.201067934765361
C6_1 C 0.917900665243741 0.588202855931031 0.040461059257801
C5_1 C 0.890509324963693 0.673458692604775 0.089495366280895
H9_1 H 0.696191645059960 0.666245374881915 0.185998513746112
H10_1 H 0.810721017063497 0.640343074060497 0.334495785232742
H13_1 H 0.923203540392919 0.575214488500560 -0.093458133113189
H14_1 H 1.000450715602046 0.564682883800210 0.100610073512832
H11_1 H 0.857307979310813 0.709267627166550 -0.013933222436934
H12_1 H 0.963936872682631 0.704777261822110 0.153319665033261
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            270
# Energy:          -5877.5300869 kJ/mol
# Relative energy: 2.7423677 kJ/mol
# Density:         1.013255866 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_270
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4_2/n'
_symmetry_Int_Tables_number 86
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y+1/2,x+1/2,z+1/2
4 y+1/2,-x+1/2,z+1/2
5 -x+1/2,-y+1/2,-z+1/2
6 x+1/2,y+1/2,-z+1/2
7 y,-x,-z
8 -y,x,-z
_cell_length_a 16.848500797949566
_cell_length_b 16.848500797949566
_cell_length_c 5.273849051170278
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.189034402583225 0.346481525042949 0.244479083708339
C4_0 C -0.128494028210531 0.353591132471497 0.039347887643756
C6_0 C -0.168477588015907 0.427466645176603 0.335017894620703
H2_0 H -0.178206533081701 0.301141353206534 0.371820886655121
C5_0 C -0.128685504994738 0.444640905973393 0.076719990146413
H9_0 H -0.071032903588189 0.327079321280382 0.091463648445161
H10_0 H -0.146616283392031 0.329617406763109 -0.145553641949581
H13_0 H -0.125490625860677 0.427716217189249 0.492649140892064
H14_0 H -0.219693583910339 0.464102331244434 0.388843971402630
H11_0 H -0.071227793988110 0.475011525526040 0.078625954718029
H12_0 H -0.168598903452201 0.475247317708615 -0.055049877817951
H2_1 H -0.292190266610247 0.324071029631205 0.084900965824860
N2_1 N -0.340862246601129 0.308605189945590 -0.025379980420201
C4_1 C -0.415844931892141 0.350505716161458 0.043327414901946
C6_1 C -0.340937120016249 0.348645219487128 -0.277550587280180
C5_1 C -0.429127959723884 0.370914073531037 -0.239453618423523
H9_1 H -0.406383886203836 0.403696418214535 0.161148444839475
H10_1 H -0.460593321348396 0.312966186623867 0.136383679329176
H13_1 H -0.302206143776229 0.401416159730034 -0.283621283560708
H14_1 H -0.325562106903037 0.310262723430733 -0.438214199987242
H11_1 H -0.446655984594720 0.431847181949937 -0.285106810358895
H12_1 H -0.469742584970657 0.329620063834366 -0.333957899438423
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            271
# Energy:          -5877.5281723 kJ/mol
# Relative energy: 2.7442823 kJ/mol
# Density:         1.013140438 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_271
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'I b a 2'
_symmetry_Int_Tables_number 45
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,-y+1/2,z+1/2
7 x,-y,z+1/2
8 -x,y,z+1/2
_cell_length_a 34.650800605662710
_cell_length_b 5.456541505238146
_cell_length_c 7.918974802328162
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.152279617827892 -0.648205976853095 0.632846386345649
C4_0 C -0.190319644812490 -0.592253217847429 0.712171258247873
C6_0 C -0.167810846345151 -0.883202308642933 0.564644075587135
H2_0 H -0.130314375353731 -0.667282854048994 0.720835593095822
C5_0 C -0.209299114119615 -0.799440157765732 0.607716066413015
H9_0 H -0.190834422731690 -0.626363130187810 0.849237565784561
H10_0 H -0.200703080729935 -0.404681832344862 0.689259727822814
H13_0 H -0.158714244396609 -1.046479410613186 0.636130112539405
H14_0 H -0.161232363181752 -0.914737731242355 0.430602350741681
H11_0 H -0.227251248495975 -0.929977267365397 0.677273409555659
H12_0 H -0.225473769799852 -0.733075038846746 0.497971164699349
H2_1 H -0.118018458315840 -0.441138600785434 0.491380630094073
N2_1 N -0.096574383768742 -0.357677888285449 0.420229949623608
C4_1 C -0.058385792431106 -0.482298201017061 0.429979396809944
C6_1 C -0.079381988871223 -0.133493526988003 0.496837445848644
C5_1 C -0.038808618925760 -0.229822272886410 0.450302959356623
H9_1 H -0.055173806390379 -0.597127903138911 0.543733563553010
H10_1 H -0.050691582176295 -0.592794424633152 0.318963259738660
H13_1 H -0.083732318682279 -0.120782279318119 0.634568047602774
H14_1 H -0.088827783105784 0.039368349763359 0.439385181450046
H11_1 H -0.015940831141729 -0.213491298961526 0.544965373418021
H12_1 H -0.028424684266777 -0.155638054109104 0.329940082871631
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            272
# Energy:          -5877.5280573 kJ/mol
# Relative energy: 2.7443973 kJ/mol
# Density:         1.010324522 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_272
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 34.695955335279123
_cell_length_b 5.439440725469031
_cell_length_c 7.955644247463435
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.152240347366092 0.851666848539477 0.638543988006542
C4_0 C 0.168029197643104 0.615544376011045 0.572446521206901
C6_0 C 0.190128461755912 0.910275256773654 0.717698525579252
H2_0 H 0.130317138648253 0.832585825919895 0.726207767512625
C5_0 C 0.209350716594111 0.701574070292796 0.615501404970838
H9_0 H 0.158998029108205 0.452469603055912 0.644477557356891
H10_0 H 0.161624146113470 0.581811860616784 0.439112320675212
H13_0 H 0.190538402139131 0.878097920043410 0.854369380277068
H14_0 H 0.200365449564299 1.098420836184640 0.693768865460612
H11_0 H 0.227322314572460 0.572255920004829 0.685960810524066
H12_0 H 0.225556714781183 0.767074240568329 0.506099171853563
H2_1 H 0.117932617636993 1.057064355948337 0.496166005388554
N2_1 N 0.096734346361773 1.142567452161529 0.425095952001135
C4_1 C 0.058358607741476 1.020237228671599 0.432949267763981
C6_1 C 0.079836043284080 1.367952500873428 0.501835747665581
C5_1 C 0.039222943133084 1.274724619269360 0.453839188207961
H9_1 H 0.050696248241650 0.911342376908905 0.321437961382673
H10_1 H 0.054699660268409 0.903979066235275 0.545387761811531
H13_1 H 0.089667893257130 1.541219943285313 0.445723943735587
H14_1 H 0.083987279680151 1.379076472613939 0.639111027930807
H11_1 H 0.029218101918042 1.350868086115382 0.333930338705879
H12_1 H 0.016283533355092 1.291875759538154 0.547440528421992
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            273
# Energy:          -5877.5124828 kJ/mol
# Relative energy: 2.7599718 kJ/mol
# Density:         1.015492407 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_273
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 17.950417312343497
_cell_length_b 4.398045715366030
_cell_length_c 9.718373833869649
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 76.779557367759182
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.805179482106897 0.481355966754344 -0.623173531480551
C4_0 C -0.882487621431909 0.577850714151112 -0.542456269749802
C6_0 C -0.833726439529550 0.476125028495594 -0.755970885417175
H2_0 H -0.762432196073998 0.640597021298220 -0.625432753100328
C5_0 C -0.916750437144141 0.470971116177477 -0.666465320918397
H9_0 H -0.902518174602218 0.464208112956726 -0.439984995634330
H10_0 H -0.887410795113758 0.825861488451269 -0.525978458551345
H13_0 H -0.814239374957069 0.282126088371328 -0.826169924989573
H14_0 H -0.820750987388215 0.686474791946425 -0.818383507000096
H11_0 H -0.940410383840739 0.240445298733000 -0.650672679772387
H12_0 H -0.958264958303379 0.620661462243126 -0.699185942087967
H2_1 H -0.730898171753987 0.141061264159668 -0.633023538923793
N2_1 N -0.688947888475809 -0.017074910587342 -0.673945624287556
C4_1 C -0.610830217119103 0.061337746456189 -0.656599201717560
C6_1 C -0.660894946094674 0.007137297458744 -0.830571689216324
C5_1 C -0.578007616240695 -0.026423769429203 -0.812685845622054
H9_1 H -0.603818389262798 0.305800364458412 -0.637629784012688
H10_1 H -0.591439406643877 -0.068975983388548 -0.574752749724662
H13_1 H -0.671169985147379 0.233012175879010 -0.871677487796232
H14_1 H -0.682975941360163 -0.166164199039484 -0.892320808208679
H11_1 H -0.534257780974522 0.121668487157572 -0.875921585850232
H12_1 H -0.558011852843464 -0.262576795508192 -0.824187802768393
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            274
# Energy:          -5877.5085753 kJ/mol
# Relative energy: 2.7638793 kJ/mol
# Density:         0.991070307 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_274
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.800080345993308
_cell_length_b 5.248113431536248
_cell_length_c 18.060409391423224
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 113.433245730287410
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.399893918788561 0.514680473410336 0.587415958497913
C4_0 C 0.268977070057476 0.427148991034707 0.614057557368051
C6_0 C 0.461635660874855 0.697688268327417 0.656049270625982
H2_0 H 0.484223243271860 0.379190992901533 0.586089874054609
C5_0 C 0.293813729332733 0.674255519045693 0.664185572060087
H9_0 H 0.147032279504405 0.394443410324738 0.565013722518448
H10_0 H 0.303811786163554 0.255915224829468 0.652647993129926
H13_0 H 0.497225945572039 0.885417222804878 0.641141441125496
H14_0 H 0.564870073866756 0.621962124016030 0.709530155837922
H11_0 H 0.206714753086056 0.824061698092238 0.630872108055948
H12_0 H 0.296049633151913 0.658652451428017 0.725027995067590
H2_1 H 0.346171306496931 0.683420198224193 0.482606994212738
N2_1 N 0.321112818741325 0.781097428811142 0.429045782410855
C4_1 C 0.164520235528933 0.701980770651443 0.361500745871726
C6_1 C 0.250277785266706 1.039934615367108 0.427587565585856
C5_1 C 0.120875044170976 0.985849686814749 0.341500893089477
H9_1 H 0.181064815810522 0.582125424616933 0.315406260839093
H10_1 H 0.076544669124477 0.605707302227022 0.381939897135652
H13_1 H 0.337291102854545 1.197913775799644 0.436480414788951
H14_1 H 0.192094809767146 1.060890475281137 0.471321659142857
H11_1 H 0.160212262435248 1.056809681541220 0.294817349682720
H12_1 H -0.006980499576298 1.045057787904988 0.326807684889183
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            275
# Energy:          -5877.5004475 kJ/mol
# Relative energy: 2.7720071 kJ/mol
# Density:         1.018384569 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_275
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b a 2'
_symmetry_Int_Tables_number 32
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
_cell_length_a 18.449885385803839
_cell_length_b 7.635873615855225
_cell_length_c 5.286584002789239
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.045241069410633 0.281402760200620 0.889018736946392
C4_0 C -0.091843789346761 0.128424968160702 0.825355324130244
C6_0 C -0.049605601979078 0.235135132434206 1.162028751122015
H2_0 H 0.006739860831593 0.282798676064635 0.816661161488345
C5_0 C -0.117469834561791 0.123524579534991 1.103709558713760
H9_0 H -0.132767432486569 0.154358069778292 0.679196131970210
H10_0 H -0.061741997641067 0.009211424257727 0.772661144480968
H13_0 H -0.055183247827121 0.346836177428253 1.291255178403279
H14_0 H -0.003901904681414 0.153578750035400 1.227256562620502
H11_0 H -0.167977886142776 0.196538345082656 1.132095474813957
H12_0 H -0.121706293115715 -0.004680842425616 1.194906690861239
H2_1 H -0.090451962389685 0.508991991840028 0.800215247059011
N2_1 N -0.110769248411699 0.629525770339868 0.743117731567394
C4_1 C -0.184986705907913 0.671555350201450 0.835938920008796
C6_1 C -0.137883052338725 0.633796514030051 0.477762563211679
C5_1 C -0.204836916270074 0.737737036768152 0.568540405331451
H9_1 H -0.216528097524828 0.554596373567962 0.890384114923050
H10_1 H -0.187263593768317 0.766446347765832 0.991868139447171
H13_1 H -0.153063644335896 0.503701214307399 0.403933237099386
H14_1 H -0.101294271587117 0.696284420529245 0.340898619369975
H11_1 H -0.257675605457800 0.700360611463953 0.491584375780299
H12_1 H -0.197800935250355 0.879578700870475 0.549407548750878
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            276
# Energy:          -5877.4993015 kJ/mol
# Relative energy: 2.7731531 kJ/mol
# Density:         0.9696060046 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_276
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 4.438406557243542
_cell_length_b 9.532020919157395
_cell_length_c 9.841179742568045
_cell_angle_alpha 106.597252335858201
_cell_angle_beta 79.230161999469516
_cell_angle_gamma 89.503353442755554
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.629522637650875 0.928134715629462 0.286106744297234
C4_0 C 0.553111044402095 1.088081349535499 0.357668039883784
C6_0 C 0.657125520139270 0.953406602432508 0.141953441158552
H2_0 H 0.455577570429699 0.861235928792477 0.308396980474380
C5_0 C 0.691567760178913 1.117868832155646 0.213027677865091
H9_0 H 0.303368299626770 1.116338996027762 0.390058317546912
H10_0 H 0.660041291602084 1.135440679141563 0.451137279960570
H13_0 H 0.444060236126330 0.934993139694381 0.098633203765325
H14_0 H 0.849564609313954 0.890534392927591 0.058679873911943
H11_0 H 0.567193944785648 1.197876117415743 0.179606357923978
H12_0 H 0.933100721211130 1.143737003797549 0.206546389630431
H2_1 H 0.952820809021006 0.809366863546762 0.311026617138990
N2_1 N 1.122594876100696 0.730883284829309 0.305595042599573
C4_1 C 1.017583959387061 0.617621933691249 0.378200065090068
C6_1 C 1.194579193915500 0.615738617455987 0.163173132380351
C5_1 C 1.185045182969678 0.496885202011574 0.242584568519289
H9_1 H 1.095284255491122 0.628824037014683 0.480298489488544
H10_1 H 0.765890821095708 0.610613494656950 0.397711155545802
H13_1 H 1.413290122592993 0.625545880315140 0.093537798647576
H14_1 H 1.010588191716779 0.607874681598729 0.100364944262425
H11_1 H 1.413877356262640 0.462789570599291 0.253151251765097
H12_1 H 1.061674871776408 0.399318543551492 0.202875663431701
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            277
# Energy:          -5877.4833956 kJ/mol
# Relative energy: 2.7890590 kJ/mol
# Density:         1.039487809 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_277
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.248416867365833
_cell_length_b 8.972938136711424
_cell_length_c 9.872653522279370
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 93.058895199394854
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.606247884645540 0.212727877209987 0.503888297007239
C4_0 C -0.705957838062258 0.081744038640514 0.541301607975206
C6_0 C -0.754838145943181 0.286774320349453 0.443259696394382
H2_0 H -0.520467090620224 0.192954212569506 0.433510932491357
C5_0 C -0.859852065521524 0.179493683795565 0.524027037085587
H9_0 H -0.705931831044232 -0.009729414150182 0.466880001691974
H10_0 H -0.674393847951858 0.034735139712184 0.641855599503313
H13_0 H -0.771381313064961 0.268894056422084 0.332835827461041
H14_0 H -0.763725544114402 0.406672897241050 0.463753430010610
H11_0 H -0.967022599637634 0.130610989761053 0.471129936731504
H12_0 H -0.894789006692118 0.227876663270760 0.620125015957360
H2_1 H -0.476363453979834 0.250922263206187 0.682375987217948
N2_1 N -0.396244111880806 0.243539271899915 0.766361576468624
C4_1 C -0.223599468437554 0.257806997787898 0.730766378335722
C6_1 C -0.365189598903736 0.087094441336322 0.813345391650117
C5_1 C -0.180353664024827 0.115959007669625 0.814021236462178
H9_1 H -0.164405157876431 0.362621680451212 0.763673518229756
H10_1 H -0.206929604145915 0.243540784181689 0.621499059413484
H13_1 H -0.416191733136596 0.060788561425114 0.911145473575141
H14_1 H -0.407166688822234 0.001567625500549 0.739812033412503
H11_1 H -0.126041806134971 0.140263774760589 0.915277586300283
H12_1 H -0.106196978954211 0.031953740483696 0.765851582383792
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            278
# Energy:          -5877.4830550 kJ/mol
# Relative energy: 2.7893996 kJ/mol
# Density:         1.016794468 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_278
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 34.905876730922131
_cell_length_b 4.404073386076691
_cell_length_c 9.712755512554281
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.669422161206029
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.155438574508863 0.767205658947137 -0.767854197776716
C4_0 C -0.169494421133851 0.756673196771592 -0.911032348613627
C6_0 C -0.194457537751154 0.680818169583383 -0.713200010380365
H2_0 H -0.134326006989914 0.607703299296703 -0.751156943041013
C5_0 C -0.211107603150570 0.777620692199122 -0.851547562520312
H9_0 H -0.158951130671940 0.939432676591514 -0.979595967991039
H10_0 H -0.163705564250384 0.537667851399803 -0.962593139740190
H13_0 H -0.204402301185510 0.803190949282345 -0.619747613137972
H14_0 H -0.197516554409094 0.434905503488124 -0.694384063152237
H11_0 H -0.221905540238536 1.011342550341061 -0.849072979954809
H12_0 H -0.232530799576600 0.629239807032556 -0.895892334899035
H2_1 H -0.118276344770520 1.106650315402616 -0.752634948966217
N2_1 N -0.097385548299626 1.267708734033737 -0.775763586686322
C4_1 C -0.083040408728209 1.257352576063612 -0.922622649729963
C6_1 C -0.058230329667610 1.190166224746852 -0.731115402402843
C5_1 C -0.041625715767234 1.288331537148159 -0.874240944131897
H9_1 H -0.087941663733837 1.036115287926801 -0.971870819598995
H10_1 H -0.094102782458520 1.436306907834675 -0.989040019749374
H13_1 H -0.054320698026550 0.945171768339474 -0.712429789331128
H14_1 H -0.048915085674220 1.316313554991576 -0.640828104357889
H11_1 H -0.019631696581000 1.143524707028947 -0.923838898176240
H12_1 H -0.031537656812974 1.524087887333949 -0.875338491824099
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            279
# Energy:          -5877.4709369 kJ/mol
# Relative energy: 2.8015177 kJ/mol
# Density:         1.005355837 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_279
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 8.492228233219244
_cell_length_b 5.283540826432312
_cell_length_c 16.814068899241050
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.750969267319795 0.291185610261572 0.179874720514978
C4_0 C -0.753894837932326 0.384324489294519 0.263430547893880
C6_0 C -0.691492743376974 0.040832829449671 0.207735239630375
H2_0 H -0.675708302117961 0.389131293587201 0.142447133113579
C5_0 C -0.746049152563637 0.107384574317646 0.292931707407153
H9_0 H -0.648046691541897 0.493496718491782 0.279888127996228
H10_0 H -0.858498113485246 0.496192100225085 0.279327426590263
H13_0 H -0.562578457769092 0.020684320957995 0.203373562017046
H14_0 H -0.745820683096079 -0.123109385484195 0.178533775424877
H11_0 H -0.665133332354109 0.065503401349728 0.341872690408284
H12_0 H -0.862410300273545 0.029705482793174 0.307005894772642
H2_1 H -0.934657380630750 0.377653848641476 0.112342159678124
N2_1 N -1.008644715596259 0.466937467099772 0.072098918646181
C4_1 C -0.942425083245117 0.710809911985218 0.041750124989639
C6_1 C -0.999875197886282 0.360161723789590 -0.009912990626825
C5_1 C -0.988287466963345 0.631464610603171 -0.043536897334970
H9_1 H -0.997849859188505 0.881458552729453 0.066263517723776
H10_1 H -0.813978135414814 0.724482024002972 0.049957315477164
H13_1 H -1.101184318386159 0.243759939198397 -0.027818654961679
H14_1 H -0.891166558471746 0.250668487856392 -0.020380402074356
H11_1 H -1.103219925244320 0.706724491346832 -0.061367790200348
H12_1 H -0.902875819652948 0.665674243356386 -0.091078211386013
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            280
# Energy:          -5877.4704076 kJ/mol
# Relative energy: 2.8020470 kJ/mol
# Density:         1.013721265 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_280
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2'
_symmetry_Int_Tables_number 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/2,y+1/2,-z
4 x+1/2,-y+1/2,-z
_cell_length_a 7.505006958007562
_cell_length_b 18.544797064566502
_cell_length_c 5.375855796620469
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.318107802657522 0.212099306788373 0.804701418686492
C4_0 C 0.283982115286513 0.209670422919988 0.530821537580345
C6_0 C 0.169003693531130 0.159984431759518 0.845072113313369
H2_0 H 0.295086449968761 0.261646314835538 0.886121496780385
C5_0 C 0.178352430143420 0.138968185045440 0.567129264447231
H9_0 H 0.198554459012342 0.253691279710053 0.462724758082435
H10_0 H 0.404191595034095 0.207905221076083 0.414671394505110
H13_0 H 0.042170698759398 0.186168324637976 0.894465355063728
H14_0 H 0.197097663913847 0.117702111644710 0.982669427699480
H11_0 H 0.052483469610279 0.133770189133668 0.465917119250089
H12_0 H 0.259593875691079 0.090694598204784 0.535262258375311
H2_1 H 0.551442111188224 0.168414305722598 0.914239194323042
N2_1 N 0.666211325086332 0.145106335941021 0.985822655634789
C4_1 C 0.722916792577852 0.076399929210697 0.865726084361347
C6_1 C 0.640464169232518 0.105898499819142 1.225048916104404
C5_1 C 0.759932219991021 0.044573164220858 1.126089090484777
H9_1 H 0.613012591112411 0.048014159328612 0.770169600190830
H10_1 H 0.835635636266941 0.081105347319919 0.736615336689125
H13_1 H 0.502117222402189 0.087874630366774 1.255838781312542
H14_1 H 0.685098403685817 0.135078672893354 1.391276557505723
H11_1 H 0.717671252702037 -0.010935813263711 1.161653213611570
H12_1 H 0.899377008969355 0.050972335304886 1.181965838133280
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            281
# Energy:          -5877.4583033 kJ/mol
# Relative energy: 2.8141513 kJ/mol
# Density:         1.015602122 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_281
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.281782726238745
_cell_length_b 17.525903695300219
_cell_length_c 10.357879153265813
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 106.092550546597934
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.072435131635695 0.734940726502981 0.213000787594873
C4_0 C 0.107915790919101 0.807986450619197 0.252779504390525
C6_0 C -0.194213523687259 0.762538845403248 0.071261989031760
H2_0 H 0.084979270074048 0.688940275401501 0.222543948804264
C5_0 C -0.079497302965784 0.844250270868882 0.117393161866589
H9_0 H 0.072388575127854 0.834129766893783 0.344295360661483
H10_0 H 0.370881603183407 0.802341440450225 0.265137606030686
H13_0 H -0.456516278377359 0.754424164274470 0.026255520627790
H14_0 H -0.065511938051965 0.737803955053768 0.002775004425904
H11_0 H -0.277265710600714 0.881937325816704 0.125352854532688
H12_0 H 0.065769287652102 0.873553382970981 0.060642831571483
H2_1 H -0.387724782918570 0.660453101808377 0.253825452555517
N2_1 N -0.562081958393850 0.617931379172741 0.235496261829352
C4_1 C -0.570824478979891 0.570160633554393 0.115759170298606
C6_1 C -0.486269260899280 0.549198579486272 0.322853927081518
C5_1 C -0.610315836436598 0.498529104742615 0.196828175123404
H9_1 H -0.339351199114636 0.570330260851118 0.088541964177746
H10_1 H -0.768685386775796 0.583911249124127 0.025654260804837
H13_1 H -0.224066718731478 0.541287510748251 0.370882843654357
H14_1 H -0.615338955426490 0.546032524046712 0.400845073133377
H11_1 H -0.467886486424455 0.447942797523291 0.188202134389895
H12_1 H -0.865508333825898 0.482166556111723 0.179742460482403
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            282
# Energy:          -5877.4545616 kJ/mol
# Relative energy: 2.8178930 kJ/mol
# Density:         1.041824217 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_282
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.378065465331176
_cell_length_b 34.796697656837367
_cell_length_c 5.354950348747564
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 63.178904602453535
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -1.252147167836723 0.346696735812692 0.498500909408225
C4_0 C -1.196303233579407 0.308070439523307 0.591095631290550
C6_0 C -1.105707639481666 0.332622084256564 0.203576209899538
H2_0 H -1.112275468157726 0.368524509505765 0.529330163342115
C5_0 C -1.155209611422308 0.290801667261910 0.311689229496715
H9_0 H -0.958781817824387 0.306333387419460 0.614124898232498
H10_0 H -1.409282334246621 0.297485612641077 0.784741029552984
H13_0 H -0.834498175182839 0.340180646185612 0.076229417526174
H14_0 H -1.248117174169512 0.341659048713282 0.089446688798248
H11_0 H -0.943452882617348 0.270707298548668 0.203860761609019
H12_0 H -1.391879028725153 0.277842079687769 0.328436357859604
H2_1 H -1.611924159997531 0.383943286725639 0.528621004985301
N2_1 N -1.748881919763576 0.405646143053861 0.492817091465808
C4_1 C -1.597427878882062 0.418878593282413 0.195566552947410
C6_1 C -1.691279206798302 0.444545632833953 0.580364065093976
C5_1 C -1.646765669669171 0.460976558538690 0.297761295936957
H9_1 H -1.736798013652048 0.409375173758530 0.080010221977855
H10_1 H -1.325922574016077 0.411141889546096 0.072025475483926
H13_1 H -1.904678583508779 0.455643300748741 0.771927504270524
H14_1 H -1.454434489707845 0.446393772300434 0.604241840737623
H11_1 H -1.882609139034768 0.473751876406393 0.311398669370609
H12_1 H -1.434384619126886 0.480899702285506 0.188183541572289
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            283
# Energy:          -5877.4393046 kJ/mol
# Relative energy: 2.8331500 kJ/mol
# Density:         1.012887108 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_283
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.608544890861902
_cell_length_b 5.217825305309047
_cell_length_c 16.796998416171036
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 82.974939177733162
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.174986434306990 0.268394049034074 0.560599718052791
C4_0 C -0.333579563600829 0.319042963478091 0.603999548259206
C6_0 C -0.186104293342422 -0.003414025498727 0.588380119877920
H2_0 H -0.085443927911942 0.369634567615707 0.582131799302216
C5_0 C -0.365504449843703 0.027499076620956 0.606079728068886
H9_0 H -0.330642875114519 0.399507478695511 0.664578624502664
H10_0 H -0.408775695183385 0.441374161623515 0.571633596988701
H13_0 H -0.131418621026550 -0.035857455876190 0.643486195691617
H14_0 H -0.139611555172209 -0.145594038833385 0.543616589450329
H11_0 H -0.423799545023515 -0.054864052277485 0.661791086099150
H12_0 H -0.426218186605029 -0.035789702233294 0.555842751088736
H2_1 H -0.143436800903350 0.391037770457077 0.444236254424339
N2_1 N -0.122175824752136 0.501974194482881 0.392913772331995
C4_1 C -0.220841015887495 0.737183649360897 0.393948411545859
C6_1 C -0.190958150420518 0.408229384339546 0.321131505850032
C5_1 C -0.244832828206984 0.684633418994946 0.305818384440679
H9_1 H -0.331137632914631 0.722082645337351 0.434617033880760
H10_1 H -0.161987090407398 0.915637953560211 0.407617851737649
H13_1 H -0.291096186714238 0.277492851234101 0.335933652231877
H14_1 H -0.107550943223601 0.316857880559070 0.274912651660869
H11_1 H -0.362741779432462 0.710167191536826 0.289079666112219
H12_1 H -0.161074788015153 0.789121376698155 0.263302224544483
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            284
# Energy:          -5877.4231686 kJ/mol
# Relative energy: 2.8492860 kJ/mol
# Density:         0.9494840668 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_284
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 4.497630703946008
_cell_length_b 9.365478553979262
_cell_length_c 9.670027315120706
_cell_angle_alpha 78.779530316886493
_cell_angle_beta 89.999831209385334
_cell_angle_gamma 88.582259274795689
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.231093850777804 0.790347735961943 0.095397009254685
C4_0 C 0.226527499926557 0.644311149851696 0.056319313000773
C6_0 C 0.283729395044215 0.859353551058866 -0.054642951247653
H2_0 H 0.401950381349368 0.800421949062587 0.165070873400169
C5_0 C 0.181014698253750 0.718718348944852 -0.099859254047905
H9_0 H 0.441111813956568 0.583911544356582 0.075068640729186
H10_0 H 0.050124259464676 0.573364024233948 0.106872660244885
H13_0 H 0.520154796961837 0.881027938719161 -0.078369054038810
H14_0 H 0.152846940710708 0.959868491562148 -0.092108557290607
H11_0 H 0.314421194846263 0.677050088970154 -0.178836699176257
H12_0 H -0.053526512006545 0.725245749224995 -0.131841928761331
H2_1 H -0.100156036037804 0.802840672674835 0.213531455402114
N2_1 N -0.265478378022422 0.790742723667322 0.290037775003767
C4_1 C -0.216002449641112 0.661879908889343 0.405524965178130
C6_1 C -0.239127878331311 0.888894341807081 0.393163898985400
C5_1 C -0.294164375388272 0.757874530502167 0.514356796236870
H9_1 H 0.017751868643574 0.622415643650646 0.414402166950379
H10_1 H -0.358755527038421 0.569257346848048 0.400713471516821
H13_1 H -0.013903033660654 0.932063641499790 0.397535294708382
H14_1 H -0.400953794491221 0.980546344334578 0.378418874705400
H11_1 H -0.153957112160187 0.745882796800941 0.608658164260151
H12_1 H -0.528429288485731 0.750668560211432 0.545754461999722
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            285
# Energy:          -5877.4222711 kJ/mol
# Relative energy: 2.8501835 kJ/mol
# Density:         0.9902413351 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_285
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.192546451755315
_cell_length_b 17.095406020400130
_cell_length_c 9.758289925830200
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 62.156795383575343
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.849079579691044 0.560001323735696 0.635675121424986
C4_0 C -1.041082407345009 0.612652045019968 0.764717712627202
C6_0 C -0.598338226177863 0.581897096341664 0.662328609988498
H2_0 H -0.828427105414269 0.575022208241020 0.528082171752718
C5_0 C -0.816937267925938 0.609565276201869 0.826970454733537
H9_0 H -1.060274524888711 0.671927356723790 0.725469813948072
H10_0 H -1.260849603308690 0.590021750729175 0.838852579665022
H13_0 H -0.469714349089516 0.631018395019630 0.588985946817122
H14_0 H -0.449425120494543 0.533864910695837 0.650237180663791
H11_0 H -0.769517459123430 0.663933877541966 0.870025526674324
H12_0 H -0.867614051952557 0.563375384049831 0.913830423239497
H2_1 H -1.024814822967217 0.454335545818193 0.657461540425689
N2_1 N -1.158403609481547 0.406742347405743 0.670265525419410
C4_1 C -1.060731255055354 0.330583621381422 0.704113729919525
C6_1 C -1.425777530077207 0.403507614133425 0.822804291849078
C5_1 C -1.375733273948142 0.314942032610228 0.831677166779370
H9_1 H -0.906955489007542 0.336864215749807 0.752113891017487
H10_1 H -0.966368482647970 0.289848008275420 0.605660756788979
H13_1 H -1.405659692205803 0.436768356250027 0.914250225558766
H14_1 H -1.626829107584410 0.421830468758677 0.820690710060539
H11_1 H -1.405074597439877 0.291476536606435 0.942424802147861
H12_1 H -1.500391815103292 0.279214069880184 0.790079758805475
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            286
# Energy:          -5877.4196339 kJ/mol
# Relative energy: 2.8528207 kJ/mol
# Density:         1.020627295 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_286
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.170342788195398
_cell_length_b 8.421024435501845
_cell_length_c 10.808264500519348
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.910013354775273
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.606092689412980 0.662843842410540 0.376502889119665
C4_0 C -0.681288646863468 0.671057317720306 0.253037488033460
C6_0 C -0.660040433479531 0.828686568617059 0.403532317068900
H2_0 H -0.659190204851529 0.577803589022968 0.434395696511243
C5_0 C -0.691943069200599 0.853826640535379 0.264821760243521
H9_0 H -0.604604657472942 0.622622573609661 0.176449633267988
H10_0 H -0.802861955681997 0.614307940509920 0.251349744530591
H13_0 H -0.565676359545254 0.903572302062242 0.444221850659476
H14_0 H -0.772110883328662 0.836162596839747 0.463031375523188
H11_0 H -0.592349521764108 0.916034155988578 0.214689450337216
H12_0 H -0.807994444531312 0.909746667500317 0.242180330007744
H2_1 H -0.372967702262209 0.638304805349429 0.434738767775668
N2_1 N -0.271533896167647 0.625981060358876 0.488529431291658
C4_1 C -0.116519546356072 0.696496861264030 0.436950491155120
C6_1 C -0.267568204076767 0.736235986103244 0.596273626843970
C5_1 C -0.084094199530898 0.766883277417119 0.565952937281894
H9_1 H -0.135945077225992 0.789451135635008 0.366996576173426
H10_1 H -0.027469540846568 0.610197518156426 0.398555429757711
H13_1 H -0.342249078257394 0.843709420902377 0.585108197849242
H14_1 H -0.301582498475043 0.682586731430055 0.686291469773709
H11_1 H -0.041327585257789 0.889881221930793 0.570273120662005
H12_1 H -0.003604042805395 0.691316055005225 0.619469712596488
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            287
# Energy:          -5877.4136968 kJ/mol
# Relative energy: 2.8587577 kJ/mol
# Density:         1.021073026 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_287
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.287445015926889
_cell_length_b 9.938692323846249
_cell_length_c 17.433293399012573
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.388925331309210
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.284199422244046 0.779008345188830 -0.776705449787186
C4_0 C -0.144227778340567 0.751121751919813 -0.700324669094944
C6_0 C -0.300947167855931 0.925561174906138 -0.757765385430348
H2_0 H -0.132023642570516 0.758314758832926 -0.821681842555556
C5_0 C -0.240316165079984 0.893104617513861 -0.672551066510580
H9_0 H -0.247884476067152 0.664757514360562 -0.669851706698502
H10_0 H 0.110462972500051 0.737010680663563 -0.703316213791302
H13_0 H -0.524608049509661 0.973675481996249 -0.771178873213428
H14_0 H -0.112534998787971 0.985205670715440 -0.784372962579782
H11_0 H -0.453246249977941 0.893538183027325 -0.637249213443299
H12_0 H -0.061845841283631 0.953211523894786 -0.644064290903440
H2_1 H -0.624773733568069 0.737445404299538 -0.849452772107885
N2_1 N -0.776786403585709 0.748275643997411 -0.894746596902252
C4_1 C -0.730323662724950 0.875450073871615 -0.938819255037650
C6_1 C -0.693184517987056 0.669428506633795 -0.964697574763293
C5_1 C -0.761757596516647 0.794877404349239 -1.014071933528038
H9_1 H -0.494729524363303 0.918337985946254 -0.932393660109727
H10_1 H -0.903043867042837 0.954615103889905 -0.926778341994394
H13_1 H -0.444873023599824 0.640446317538230 -0.967010409406076
H14_1 H -0.835916755497441 0.579227724599651 -0.974173251007525
H11_1 H -0.600659233575564 0.818483330880877 -1.061278723377288
H12_1 H -1.001102777657831 0.795087834240627 -1.035445686077068
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            288
# Energy:          -5877.4034473 kJ/mol
# Relative energy: 2.8690073 kJ/mol
# Density:         0.9697181335 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_288
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b a 2'
_symmetry_Int_Tables_number 32
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
_cell_length_a 14.345901423584559
_cell_length_b 12.176704734750585
_cell_length_c 4.477506420957629
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.580056263953668 0.141153870072012 0.064268502323538
C4_0 C -0.584940614104714 0.261763431491489 0.013219267297438
C6_0 C -0.476330035849556 0.146386414230220 0.056059034482070
H2_0 H -0.611668581718467 0.095449302966170 -0.103228893258937
C5_0 C -0.482157615698129 0.271576064452080 0.112559130034917
H9_0 H -0.594551915925198 0.283559856252574 -0.224049624998345
H10_0 H -0.638003398273718 0.304985524674394 0.145743366109235
H13_0 H -0.446754294329523 0.126445868140013 -0.164883132478879
H14_0 H -0.441205473357723 0.095698962729822 0.224712359828242
H11_0 H -0.436470571713805 0.325213889771583 -0.017905044127118
H12_0 H -0.475554112353124 0.292048952928061 0.349993090585212
H2_1 H -0.645668067523951 0.081637087173500 0.396203307376822
N2_1 N -0.690472253192244 0.054867728936269 0.564098697233656
C4_1 C -0.744178932720934 -0.046002391567518 0.488240684892250
C6_1 C -0.778626459258327 0.119419182428102 0.575509210657129
C5_1 C -0.834838610298195 0.011273864527749 0.592378111913472
H9_1 H -0.744303963407687 -0.064370046005150 0.246860712379833
H10_1 H -0.722473239525185 -0.120233996552266 0.609421949280381
H13_1 H -0.792412048008703 0.166048272773583 0.369042487416759
H14_1 H -0.783976105171657 0.176120580284509 0.766145006186568
H11_1 H -0.896258255926373 0.003860081462607 0.448483398758879
H12_1 H -0.854265495423529 -0.010713623830378 0.821402085906875
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            289
# Energy:          -5877.3989323 kJ/mol
# Relative energy: 2.8735222 kJ/mol
# Density:         1.02694337 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_289
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 35.066974485971706
_cell_length_b 4.361479718930340
_cell_length_c 9.667610291991791
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.455408364777256
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.346836658733324 1.272811362623042 0.522474374998943
C4_0 C 0.308448233299407 1.166623090872995 0.482283396685874
C6_0 C 0.332803949175372 1.285530338109348 0.670528306439742
H2_0 H 0.368433190994274 1.113909608035994 0.504768146617611
C5_0 C 0.291286370283899 1.277676011293218 0.623614955072890
H9_0 H 0.297981582305877 1.275522361304436 0.388777676980145
H10_0 H 0.306676764014600 0.915672454496275 0.470200543948856
H13_0 H 0.341917530590603 1.487906539448589 0.728054952618180
H14_0 H 0.340151414613578 1.079707805696806 0.729737911941156
H11_0 H 0.278532942575386 1.506552399307015 0.617846770422879
H12_0 H 0.271303723768176 1.124193547514000 0.679587141976131
H2_1 H 0.384417088313902 1.612818982245368 0.493361806186608
N2_1 N 0.405317208927998 1.770799487348417 0.515423989240403
C4_1 C 0.419018001786523 1.739284858218747 0.658826797602092
C6_1 C 0.444411212612175 1.694810568621905 0.458862173971649
C5_1 C 0.460431770423471 1.777903003625148 0.600418682250753
H9_1 H 0.414000327825816 1.508753608349867 0.702592737987077
H10_1 H 0.407705719165521 1.909442173884329 0.733712152539239
H13_1 H 0.448020441094474 1.449117997706846 0.434567637068282
H14_1 H 0.454227064264879 1.830039384462666 0.368184787131172
H11_1 H 0.482315321924860 1.628012019745764 0.641053637495592
H12_1 H 0.470200788244153 2.016351808843496 0.604283548188874
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            290
# Energy:          -5877.3974274 kJ/mol
# Relative energy: 2.8750272 kJ/mol
# Density:         0.9543300673 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_290
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.596509152815139
_cell_length_b 4.501205483940711
_cell_length_c 18.719834100945469
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 79.380050795082340
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.287410931569351 0.732305491665730 0.603723994029598
C4_0 C -0.396745499593228 0.777206208338252 0.557776380537159
C6_0 C -0.398711547835137 0.753611639815225 0.670356085996675
H2_0 H -0.211425627263762 0.899844701775615 0.599176760935744
C5_0 C -0.513043804668626 0.694811646921240 0.623634237240849
H9_0 H -0.404803474511067 1.010249945538890 0.540663405993048
H10_0 H -0.384973421335497 0.634461920356718 0.509375055583044
H13_0 H -0.407641898418845 0.977943562170299 0.694588184831511
H14_0 H -0.388384618853911 0.591819709312810 0.713098453346860
H11_0 H -0.609007332440240 0.831545438972331 0.633865833373275
H12_0 H -0.543046829427455 0.459801183983349 0.623516750296427
H2_1 H -0.160261271253785 0.401878035267927 0.596796054202757
N2_1 N -0.092042332043398 0.230125783498330 0.604446714165600
C4_1 C -0.052783304630197 0.233107044649952 0.677743314660955
C6_1 C 0.059578109696961 0.272520946462038 0.570208713496526
C5_1 C 0.103087583201109 0.172333971427347 0.642053188341739
H9_1 H -0.107230709600614 0.065983921366931 0.715840512111239
H10_1 H -0.066948405414527 0.452647753314730 0.704265458830542
H13_1 H 0.095389690224384 0.137134780339456 0.521554040088019
H14_1 H 0.087262090218169 0.506590870596158 0.556995651547654
H11_1 H 0.129726352599994 -0.064521937969259 0.641864718366612
H12_1 H 0.185617828791543 0.300202887215565 0.661630948381182
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            291
# Energy:          -5877.3869569 kJ/mol
# Relative energy: 2.8854977 kJ/mol
# Density:         1.015362988 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_291
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.264894408399505
_cell_length_b 8.516362533349374
_cell_length_c 16.708435757727820
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.365076714442935
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.753998551866167 0.826695386631212 -0.056689882441449
C4_0 C -0.510373167130073 0.817745870348868 -0.096450143146049
C6_0 C -0.816800930090924 0.663225432087315 -0.082800654441278
H2_0 H -0.877615385315766 0.912816895478765 -0.079853726350263
C5_0 C -0.533803542335754 0.636797081469669 -0.097802092037721
H9_0 H -0.524475626374190 0.868151644641733 -0.157489745491443
H10_0 H -0.345441200278313 0.870255310272111 -0.062385357387270
H13_0 H -0.943155481713583 0.656208135802176 -0.138389586160874
H14_0 H -0.898444212609131 0.590185424897976 -0.036890457661373
H11_0 H -0.492103949496885 0.575637246065554 -0.152933618414254
H12_0 H -0.425996010845991 0.581452184395272 -0.046701528129622
H2_1 H -0.857508581818046 0.859402290690169 0.056363645563307
N2_1 N -0.960842801263896 0.878463803560703 0.105735801610338
C4_1 C -1.189476583654485 0.776544330041122 0.110372225506490
C6_1 C -0.851259105260383 0.812733114763109 0.183201634750132
C5_1 C -1.121293285660535 0.759261647976819 0.201596418454971
H9_1 H -1.174364720267548 0.663821170019404 0.078689385509980
H10_1 H -1.371573795329638 0.831597575596585 0.089927607292272
H13_1 H -0.723243300604394 0.711818182200682 0.176048506735800
H14_1 H -0.751861159372103 0.898173080240056 0.223736059601643
H11_1 H -1.141119523815964 0.643493245810840 0.228855472236068
H12_1 H -1.218443321522481 0.847049695961928 0.236295139827317
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            292
# Energy:          -5877.3601387 kJ/mol
# Relative energy: 2.9123159 kJ/mol
# Density:         1.000581297 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_292
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.299745555938031
_cell_length_b 5.319514771219517
_cell_length_c 17.182145427448607
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.223867490218709
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.721906451028777 0.987147741995467 0.061550020897244
C4_0 C -0.871485926377742 0.887676196991508 0.095587281496519
C6_0 C -0.726162726700473 1.208438802276140 0.114721272971819
H2_0 H -0.619500368379194 0.877502984320120 0.069709480191717
C5_0 C -0.905430138058873 1.152279325568617 0.128447376315129
H9_0 H -0.960187019184533 0.808902196779727 0.053113578601036
H10_0 H -0.848086195966982 0.748164910853406 0.142207191130066
H13_0 H -0.696035915122300 1.389017561462839 0.087932192595026
H14_0 H -0.649889564194013 1.184751700031867 0.168143589171640
H11_0 H -0.987387017644821 1.261371502584057 0.090046946456671
H12_0 H -0.945363496310908 1.164825674299367 0.188307346916443
H2_1 H -0.662048000553024 1.128440030582723 -0.041499797102707
N2_1 N -0.612795547067611 1.238322121414669 -0.084293801971344
C4_1 C -0.671820071003894 1.503111651283455 -0.084671779159512
C6_1 C -0.685617594928628 1.201730673947047 -0.164158435297198
C5_1 C -0.692991626612260 1.490320537431334 -0.174303636469481
H9_1 H -0.587082415860925 1.641273078067677 -0.059162222712562
H10_1 H -0.788219700929846 1.524794530260839 -0.056498181528841
H13_1 H -0.610807195948536 1.094187642666070 -0.203749987006305
H14_1 H -0.806511807954837 1.115722285916428 -0.164659864654567
H11_1 H -0.588087507274115 1.564841822698243 -0.203535466421603
H12_1 H -0.802882368716598 1.571130661600094 -0.201145746390917
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            293
# Energy:          -5877.3585325 kJ/mol
# Relative energy: 2.9139221 kJ/mol
# Density:         0.9521840782 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_293
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 11.945341467070904
_cell_length_b 4.527315011190454
_cell_length_c 18.859444017462891
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 128.647900435757094
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.293589745085932 0.753140381040393 0.456797296195344
C4_0 C -0.391114171814515 0.730728218019014 0.355995378132074
C6_0 C -0.417594142225078 0.709272949292302 0.456262260573060
H2_0 H -0.217318590408306 0.585441097796082 0.490207844442004
C5_0 C -0.520264505929560 0.790543770301425 0.354325632887641
H9_0 H -0.369849714060943 0.890897236063861 0.321881410864486
H10_0 H -0.394079685684582 0.507333775635726 0.331468704539151
H13_0 H -0.417539339855819 0.851344439338698 0.503593440253681
H14_0 H -0.430307223978073 0.477685751316309 0.468361390553525
H11_0 H -0.551188360224409 1.024055608451489 0.342822486024567
H12_0 H -0.616369147008707 0.654845984269043 0.309152191594802
H2_1 H -0.169016358827540 1.083568932302588 0.516446801839671
N2_1 N -0.100556378013501 1.256767977887403 0.556541872975077
C4_1 C 0.052959150457912 1.213030130528139 0.598299099170860
C6_1 C -0.062012486681536 1.265172506505508 0.648343499617533
C5_1 C 0.095998821043043 1.321555726752460 0.690140270089855
H9_1 H 0.081297549226849 0.979361607612344 0.600462967683054
H10_1 H 0.089676903749205 1.342952268357235 0.567175516382154
H13_1 H -0.077270881911238 1.051157221197198 0.669225997762596
H14_1 H -0.117200615500764 1.436980836334783 0.657461628094304
H11_1 H 0.178651079099169 1.196967746369667 0.751257997021076
H12_1 H 0.123953968911546 1.556601204540190 0.702017799688692
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            294
# Energy:          -5877.3550485 kJ/mol
# Relative energy: 2.9174061 kJ/mol
# Density:         1.01535765 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_294
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 17.959189608762571
_cell_length_b 4.404343994252580
_cell_length_c 9.700905863663557
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 103.217484185962959
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.305766760678171 0.729834909472939 -0.128478050826063
C4_0 C -0.334240641662149 0.731387322173274 0.004598862245366
C6_0 C -0.383671992031425 0.814490982527637 -0.210651430125189
H2_0 H -0.263813906306675 0.890998445766368 -0.128687216018207
C5_0 C -0.417064852044904 0.710715289613583 -0.084948755448994
H9_0 H -0.313033377681559 0.545523811690740 0.078680435417520
H10_0 H -0.323263182851912 0.947585663118750 0.062836059825732
H13_0 H -0.402801425933495 0.694135515484271 -0.311742496733111
H14_0 H -0.390547864258837 1.060769392940832 -0.230314303623274
H11_0 H -0.438567839597206 0.477004325336196 -0.097092252699434
H12_0 H -0.460027901170972 0.856621245576679 -0.054673835800855
H2_1 H -0.231717497178375 0.390519903844445 -0.117930907650129
N2_1 N -0.189970509985781 0.230847992801569 -0.078354971329056
C4_1 C -0.161939817127102 0.249021100939350 0.078743680202382
C6_1 C -0.111798492118394 0.309784100652400 -0.095109187421308
C5_1 C -0.079083306644918 0.217381322532904 0.060675142535076
H9_1 H -0.184033835563114 0.073099360298070 0.139092545293102
H10_1 H -0.172218121666485 0.472613155645017 0.121857629913575
H13_1 H -0.092439466275641 0.182068619596669 -0.177803492265522
H14_1 H -0.104693368256283 0.554577729104198 -0.112487526478325
H11_1 H -0.058953747191507 -0.018277362896039 0.070783011330157
H12_1 H -0.035400753163615 0.363921448339591 0.125000067165837
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            295
# Energy:          -5877.3499674 kJ/mol
# Relative energy: 2.9224872 kJ/mol
# Density:         1.026736153 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_295
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a 18.436518197020682
_cell_length_b 4.347634536743528
_cell_length_c 9.690710077129610
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 108.005425975878993
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.455511610861318 1.272798785906350 -0.466198388334994
C4_0 C 0.378622473967486 1.162533062268825 -0.554976478889815
C6_0 C 0.429490742818172 1.278826736847175 -0.334674854712946
H2_0 H 0.498809430747276 1.115268534405112 -0.457553393490725
C5_0 C 0.345834190155501 1.263705562667781 -0.433231798511849
H9_0 H 0.355728325244844 1.275307377234628 -0.661197310348121
H10_0 H 0.376252599319604 0.911306073169811 -0.571372988981305
H13_0 H 0.447175094178253 1.482386037235826 -0.265247384358540
H14_0 H 0.446429894253307 1.072618422600270 -0.266248307307537
H11_0 H 0.318443819036690 1.490135323408580 -0.453228833313680
H12_0 H 0.308019479492714 1.102430065101700 -0.402187602081499
H2_1 H 0.530996864499652 1.612359815682344 -0.448968879503928
N2_1 N 0.572825174591956 1.771442636231791 -0.400398716776608
C4_1 C 0.650492800430606 1.700067401252785 -0.408257563024151
C6_1 C 0.602077217795031 1.739408685338375 -0.239264840921186
C5_1 C 0.684037978927503 1.784040615649122 -0.245911008103276
H9_1 H 0.658389893714265 1.454234986416052 -0.428150270991130
H10_1 H 0.668449290449812 1.837546963243538 -0.487028547741886
H13_1 H 0.593506473897274 1.506814974069318 -0.201866485772094
H14_1 H 0.579664834458218 1.907420646737864 -0.178127735293739
H11_1 H 0.728858159050969 1.636072920171436 -0.177489069333337
H12_1 H 0.702654083509549 2.024501326722388 -0.229948978707655
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            296
# Energy:          -5877.3480804 kJ/mol
# Relative energy: 2.9243742 kJ/mol
# Density:         1.01647174 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_296
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P c'
_symmetry_Int_Tables_number 7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
_cell_length_a 9.012992440089089
_cell_length_b 4.361874224168195
_cell_length_c 9.742141604315114
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 76.939305642045767
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.603392342054704 0.266554537461331 0.461413946202685
C4_0 C -0.449140482088802 0.162844073250696 0.473441257197748
C6_0 C -0.551409684621716 0.267418307722403 0.304482421602134
H2_0 H -0.689032531619701 0.108361381316775 0.497284848391740
C5_0 C -0.384294965309813 0.260222742509000 0.318900225564930
H9_0 H -0.404410658045324 0.279699936946372 0.555661541756637
H10_0 H -0.442336801188061 -0.086775989104270 0.488712110038230
H13_0 H -0.588365452729747 0.466236399916219 0.251513777341815
H14_0 H -0.583404368037927 0.057849202233712 0.255068972732703
H11_0 H -0.331801064202166 0.488252499070468 0.309798417920192
H12_0 H -0.307169896476915 0.100198430320132 0.251285712051302
H2_1 H -0.753386784525852 0.605876995069429 0.519899492273567
N2_1 N -0.836813809591884 0.765492062996554 0.514511350378777
C4_1 C -0.991483550802711 0.695735743504490 0.601420710101830
C6_1 C -0.896873922724214 0.735023131792896 0.384401108444636
C5_1 C -1.059877631263748 0.780624820140811 0.474534389674584
H9_1 H -1.007776007551234 0.450881331864301 0.629219400906589
H10_1 H -1.025896944005384 0.832711343954211 0.697993324873873
H13_1 H -0.880635393101866 0.503368834665830 0.338320574212410
H14_1 H -0.852617988525054 0.902737050602217 0.301070779028414
H11_1 H -1.150206857231820 0.633968619448196 0.452389466382901
H12_1 H -1.096531079401355 1.020692776095823 0.477539040222299
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            297
# Energy:          -5877.3420099 kJ/mol
# Relative energy: 2.9304447 kJ/mol
# Density:         1.003907666 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_297
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 11.743364029605857
_cell_length_b 5.322277821701107
_cell_length_c 16.697033872485637
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 133.617375382985784
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.795353915740357 0.018212713666079 0.967478924951509
C4_0 C 0.797171758425205 -0.198221886188907 1.025010216595593
C6_0 C 0.643044956393779 0.103588966657737 0.928055857946693
H2_0 H 0.889982710365029 0.139006476599322 1.019682812916790
C5_0 C 0.618550517975277 -0.162793429963821 0.950974649993953
H9_0 H 0.838833479535533 -0.376632970582806 1.019785001383704
H10_0 H 0.864334754171695 -0.159833656545847 1.112748450188219
H13_0 H 0.556980067267198 0.172671602677783 0.842354533249635
H14_0 H 0.656638009908331 0.246156174301139 0.982156987290012
H11_0 H 0.548827791236582 -0.282643075506403 0.877315993222964
H12_0 H 0.573071400914271 -0.177903720553193 0.990045294634644
H2_1 H 0.845792185122071 -0.139692845970653 0.888206674792331
N2_1 N 0.884381358270468 -0.251914636647985 0.860109035041965
C4_1 C 0.816473718457595 -0.185943340332430 0.747562462835215
C6_1 C 0.804698209156159 -0.501285065418429 0.818157779841846
C5_1 C 0.781402326221794 -0.466947011529587 0.715726446555342
H9_1 H 0.708888100198186 -0.071071569258720 0.699310541618214
H10_1 H 0.898704086930790 -0.092790768790759 0.746239730449666
H13_1 H 0.691895909949661 -0.504816968721075 0.796181280583150
H14_1 H 0.876276164199081 -0.660019031042026 0.873563881062563
H11_1 H 0.666450210392415 -0.515665076509153 0.634860323384566
H12_1 H 0.873659598633608 -0.559091633027117 0.725381677564917
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            298
# Energy:          -5877.3416417 kJ/mol
# Relative energy: 2.9308129 kJ/mol
# Density:         1.015031251 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_298
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 9.110158057989837
_cell_length_b 5.260464531316392
_cell_length_c 15.596263632631640
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.706758766760871
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.786116902615555 0.495484651639479 0.064802762651323
C4_0 C -0.704735159780122 0.258499025288811 0.041291423393332
C6_0 C -0.653142097969479 0.596154773979944 0.107138821919969
H2_0 H -0.821408344853767 0.597885207928973 0.012387594333377
C5_0 C -0.587510927192755 0.325156374520134 0.107716574900396
H9_0 H -0.767444978007235 0.082167287034264 0.050860431034370
H10_0 H -0.659768284087199 0.259557889938356 -0.024956715377695
H13_0 H -0.674487947230855 0.687674486040082 0.169485052964469
H14_0 H -0.588125097871903 0.727908650599960 0.066512667884367
H11_0 H -0.604994607433829 0.227444775721134 0.169108050412114
H12_0 H -0.472401057053041 0.304688903182554 0.087308406359395
H2_1 H -0.992088872033923 0.381384026299712 0.098000924138648
N2_1 N -1.090998179889079 0.284731655012622 0.100414828940575
C4_1 C -1.077054764113656 0.012018988367936 0.125210444479593
C6_1 C -1.183756125028459 0.331671823474338 0.178842759262669
C5_1 C -1.213025421856877 0.042874546563763 0.185258649716186
H9_1 H -1.082670818174298 -0.123899933125259 0.072057000568757
H10_1 H -0.977051179102787 -0.028353150881964 0.161302047056153
H13_1 H -1.278191695192213 0.457730646613391 0.169364470823737
H14_1 H -1.121727509118759 0.403125368719337 0.233790454490657
H11_1 H -1.315125945409650 -0.013090368742556 0.154485394783625
H12_1 H -1.208887467371773 -0.044714327133322 0.248778950069495
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            299
# Energy:          -5877.3396903 kJ/mol
# Relative energy: 2.9327643 kJ/mol
# Density:         0.9508585399 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_299
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.480436021063230
_cell_length_b 4.516734243810179
_cell_length_c 19.062437060933984
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 102.253107590628630
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.798364054110388 0.246168948851810 0.394654277952966
C4_0 C -0.668322584377426 0.217732335331994 0.453814041728068
C6_0 C -0.892775801968650 0.199545986268625 0.446917599689436
H2_0 H -0.805705752789027 0.080302077187294 0.356038425134859
C5_0 C -0.763768909989431 0.274649922815293 0.508892057632819
H9_0 H -0.622155601546006 -0.007496560488943 0.458402769193769
H10_0 H -0.581506744352087 0.376883836978166 0.451645866007567
H13_0 H -0.928531437792399 -0.032240653753254 0.448890658577634
H14_0 H -0.988086130800842 0.344206855523016 0.439318376953628
H11_0 H -0.746631364624386 0.134726658329331 0.556863856118711
H12_0 H -0.763141557041301 0.507606257830540 0.525072575612493
H2_1 H -0.801464979991647 0.579614420418781 0.332167401697119
N2_1 N -0.785499653992235 0.750506948222417 0.298135892948038
C4_1 C -0.640486040297497 0.746737978226987 0.279877794209740
C6_1 C -0.854699617274784 0.709617797252793 0.220980954655729
C5_1 C -0.712515803610824 0.809683437397705 0.200656432967373
H9_1 H -0.564108605866723 0.912138804244234 0.308358709258594
H10_1 H -0.588221842054659 0.527400187498596 0.287159325714123
H13_1 H -0.951431838662071 0.844693375763995 0.201875546843954
H14_1 H -0.881522750483097 0.476648051296024 0.206507667793300
H11_1 H -0.712842340620888 1.045850042541068 0.187457358318948
H12_1 H -0.674386268281206 0.683468500866166 0.159244921895809
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            300
# Energy:          -5877.3360820 kJ/mol
# Relative energy: 2.9363726 kJ/mol
# Density:         0.9466671862 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_300
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 9.549880749766215
_cell_length_b 4.512604964561430
_cell_length_c 9.512460251927390
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 102.252047955170482
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.406188389749981 0.040298508867953 0.214815510457503
C4_0 C -0.443023454126235 0.021363669585848 0.358948265486316
C6_0 C -0.560275984999043 0.003849139031352 0.144852178985614
H2_0 H -0.338827934386219 -0.128754643999734 0.195265665933428
C5_0 C -0.600811009824867 0.090807119421536 0.288387948975325
H9_0 H -0.429675077209855 -0.203464979929557 0.405459502806446
H10_0 H -0.385598641766679 0.178750277535895 0.439178762403269
H13_0 H -0.589487605097606 -0.227256932921020 0.113696062577687
H14_0 H -0.598166661907743 0.146550729567192 0.051085746645703
H11_0 H -0.684311491114572 -0.038712094247663 0.323242030322565
H12_0 H -0.625542176933035 0.327360640220068 0.293057802761799
H2_1 H -0.289595863340737 0.371183380666394 0.196128648115945
N2_1 N -0.213498873196176 0.538146267797341 0.200096770017353
C4_1 C -0.097960504992412 0.530781973862521 0.332594806776188
C6_1 C -0.105949419424125 0.480414594600643 0.110767432849467
C5_1 C 0.014609846358478 0.573703894829004 0.239024525219209
H9_1 H -0.105900702926625 0.703489733890067 0.412138855522007
H10_1 H -0.087999337599902 0.313620744202879 0.387208195107048
H13_1 H -0.120071918968359 0.612664000200899 0.011700619074393
H14_1 H -0.099254339106141 0.244429467827031 0.082423487705617
H11_1 H 0.045732469272488 0.806272876528486 0.232470597546255
H12_1 H 0.111137161178613 0.436037482362864 0.263317834568553
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            301
# Energy:          -5877.3358795 kJ/mol
# Relative energy: 2.9365751 kJ/mol
# Density:         0.9559680164 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_301
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.623387531190700
_cell_length_b 4.429928605092317
_cell_length_c 19.047306122082119
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 102.286133428082721
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.090526535098380 0.261194468113409 0.643124264271638
C4_0 C 0.061712087937766 0.306731750296672 0.678469672543087
C6_0 C -0.053851121803106 0.290671539446217 0.571345724370624
H2_0 H -0.159767331275167 0.427697085351729 0.653215463549183
C5_0 C 0.103607375555434 0.228631727988394 0.606587224782445
H9_0 H 0.087078647054339 0.542610562253433 0.694971886034839
H10_0 H 0.101260800907363 0.159548248596517 0.724743508216826
H13_0 H -0.070332693262509 0.521090376758097 0.549151993701211
H14_0 H -0.108242108846328 0.130412607465005 0.530506086977142
H11_0 H 0.184529039381252 0.368616041821059 0.589811372533157
H12_0 H 0.131692806554890 -0.010100318058382 0.603456259789746
H2_1 H -0.209200418943993 -0.072231538100589 0.652074995347650
N2_1 N -0.287538651990651 -0.236111440539314 0.650010379592146
C4_1 C -0.401455934851155 -0.220747318428102 0.583564802250311
C6_1 C -0.393667847201717 -0.165443293265815 0.694237834009362
C5_1 C -0.514493145793408 -0.252267169998126 0.629914805602553
H9_1 H -0.406763161948546 0.000171755240969 0.556359439023898
H10_1 H -0.396610417523171 -0.398686937866630 0.543855565731354
H13_1 H -0.395751573854098 0.076012023293169 0.708243427610868
H14_1 H -0.382803240437762 -0.299140860403707 0.743729048029266
H11_1 H -0.607490227730148 -0.103961950186926 0.617441236135750
H12_1 H -0.549964033652591 -0.486001482007297 0.633170563991491
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            302
# Energy:          -5877.3275537 kJ/mol
# Relative energy: 2.9449009 kJ/mol
# Density:         1.018396046 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_302
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 4.372793226513739
_cell_length_b 17.541995710351145
_cell_length_c 9.709228126006758
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.974787819425648 0.058798360631874 0.977545812148471
C4_0 C -0.990004133297265 0.085773228001258 1.123404538298038
C6_0 C -1.075473297395196 0.135684062085529 0.929896565090899
H2_0 H -1.129000719620548 0.015527964719607 0.957117819466284
C5_0 C -0.986853293629104 0.169003343709222 1.071804798433731
H9_0 H -1.207108396173082 0.071052955435669 1.174411321371525
H10_0 H -0.801021961665134 0.066902358269588 1.189657253891594
H13_0 H -1.323680840605986 0.138876727254352 0.910538849658741
H14_0 H -0.953860475250134 0.157472019108347 0.838941256771262
H11_0 H -1.146791552914977 0.208854188856353 1.120083959980973
H12_0 H -0.757198086681848 0.194044682975312 1.072238836313304
H11_1 H -0.778476645441572 0.311681156002445 0.854048887114667
C5_1 C -0.540148042431247 0.331061509586904 0.854567988968595
C4_1 C -0.440594550534250 0.364396182333742 0.714120518898014
C6_1 C -0.505879309151129 0.413204005055442 0.909852535256794
H12_1 H -0.396120962127959 0.286804267259044 0.900469540900946
N2_1 N -0.515894080835183 0.442193748150351 0.765387145741097
H9_1 H -0.568321686217528 0.346457360919183 0.622256390173297
H10_1 H -0.194098479024783 0.356236089955609 0.694559774786939
H13_1 H -0.685083469025600 0.435393903182899 0.978273900644960
H14_1 H -0.282509311981477 0.422331615278975 0.959711044885895
H2_1 H -0.352594087876709 0.483550165885620 0.745648710303969
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            303
# Energy:          -5877.3184134 kJ/mol
# Relative energy: 2.9540412 kJ/mol
# Density:         1.021816449 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_303
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 4.354626703750121
_cell_length_b 17.560573879014889
_cell_length_c 9.706816643398318
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.977768402905284 0.940924770292680 0.336890946852668
C4_0 C -1.078537424080259 0.864073121587166 0.384389762159582
C6_0 C -0.995410750887634 0.914271085752222 0.190883283595377
H2_0 H -1.132038720867639 0.984176486295195 0.357874202660406
C5_0 C -0.992313064747804 0.831030465010653 0.241954759238531
H9_0 H -0.955090357796625 0.842127209290065 0.474889132452177
H10_0 H -1.327345706209994 0.860835865634942 0.404559476200064
H13_0 H -0.806364819209954 0.933108804026949 0.124172007444867
H14_0 H -1.213996456476024 0.929216956475484 0.140602804441255
H11_0 H -0.761773130867825 0.805944202978963 0.240314721935944
H12_0 H -1.154087022047784 0.791376923396127 0.194086255560477
H11_1 H -0.612414091931254 0.713020531818353 0.418433812722292
C5_1 C -0.466514743751482 0.669055901554887 0.464330302656403
C4_1 C -0.565741394329541 0.635582524668118 0.604764557354359
C6_1 C -0.498346626944086 0.586926818427929 0.409064724468102
H12_1 H -0.227704504137518 0.688817115689317 0.464795467015497
N2_1 N -0.487619802549319 0.558010701231713 0.553572181905252
H9_1 H -0.813460796432923 0.643334356274147 0.624133052950336
H10_1 H -0.438479018244082 0.653692411450903 0.696821357363348
H13_1 H -0.722277718183702 0.577362312099399 0.359152442794709
H14_1 H -0.317606861234916 0.565101890200367 0.340670303105652
H2_1 H -0.650494696077189 0.516436112754176 0.573295597922701
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            304
# Energy:          -5877.3088358 kJ/mol
# Relative energy: 2.9636188 kJ/mol
# Density:         1.031748736 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_304
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 69.793344938093597
_cell_length_b 9.617365949114152
_cell_length_c 4.380818323346229
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.452707035746855 -0.244530233079307 -0.581309410331585
C4_0 C -0.459332917994579 -0.392156673570467 -0.579094557024019
C6_0 C -0.472406087081657 -0.198227056765649 -0.498812218530441
H2_0 H -0.442292492628054 -0.223009260946797 -0.419835802525120
C5_0 C -0.480246889278051 -0.340876201288328 -0.602665482395263
H9_0 H -0.453740077593612 -0.456155501086085 -0.766462089480212
H10_0 H -0.456449519522595 -0.446507526892086 -0.362436934895763
H13_0 H -0.477463816121916 -0.105229688005824 -0.620689113803120
H14_0 H -0.474288425988932 -0.181216959225086 -0.251710990438292
H11_0 H -0.485495234300561 -0.339506358702131 -0.838364851804816
H12_0 H -0.490945006791361 -0.391108935897074 -0.456984063328420
H2_1 H -0.434096336058393 -0.224699447654637 -0.920303287827287
N2_1 N -0.423482964770363 -0.239931005007080 -1.081952791048445
C4_1 C -0.416400198696480 -0.386256140978182 -1.097766834848937
C6_1 C -0.404048200226742 -0.192363125137430 -0.987655390822852
C5_1 C -0.395569078935629 -0.331928228115804 -1.099078175472154
H9_1 H -0.419747730937415 -0.448451964974880 -0.893335077741602
H10_1 H -0.421259217807412 -0.444238422578530 -1.299221925301759
H13_1 H -0.402635932881263 -0.178411081675789 -0.738802296590604
H14_1 H -0.399064313311880 -0.097021097662885 -1.101000468213673
H11_1 H -0.385278968846635 -0.384039231036043 -0.949116201832770
H12_1 H -0.389489139866262 -0.325378676533824 -1.329299729442868
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            305
# Energy:          -5877.3052643 kJ/mol
# Relative energy: 2.9671903 kJ/mol
# Density:         1.028923348 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_305
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 11.536677025497299
_cell_length_b 5.286362473963701
_cell_length_c 14.990742790855064
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 53.735782835565601
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.415881554712239 0.184325213510184 0.357247490952624
C4_0 C -0.418792952855755 0.459042104250719 0.336186603899849
C6_0 C -0.318272263885181 0.137077421589676 0.235749585216616
H2_0 H -0.514018047934885 0.093690890296014 0.399766349871420
C5_0 C -0.280064510987784 0.421689850628472 0.217863395343024
H9_0 H -0.510491119839144 0.513969553443251 0.335565803107942
H10_0 H -0.415391112694812 0.587043144569226 0.392230511546928
H13_0 H -0.373902719159997 0.078214911355685 0.199562121375395
H14_0 H -0.231227995246256 0.002039123793923 0.209438815367990
H11_0 H -0.273300627528748 0.517440754402039 0.150207956483524
H12_0 H -0.182735949245909 0.461998034129455 0.212278860924764
H2_1 H -0.324468275473644 0.094830861580599 0.432116679576180
N2_1 N -0.280528077633703 0.016839652576874 0.469494095726193
C4_1 C -0.139527203081869 0.123528396605779 0.433638368755128
C6_1 C -0.211254362557573 -0.234049103440995 0.423389497641594
C5_1 C -0.082823348354969 -0.147929221578937 0.422679217524428
H9_1 H -0.143875498760262 0.249706108243367 0.493792709381532
H10_1 H -0.081643564052403 0.221944079682571 0.353083775150365
H13_1 H -0.274352850845692 -0.397031538034370 0.475092499152562
H14_1 H -0.179739360187646 -0.267978224386218 0.339099201103653
H11_1 H -0.091570544999768 -0.209199318754808 0.496231164115953
H12_1 H 0.025012154022182 -0.191586873686826 0.348893840217791
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            306
# Energy:          -5877.2999025 kJ/mol
# Relative energy: 2.9725521 kJ/mol
# Density:         0.9892265878 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_306
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.247018106981138
_cell_length_b 8.547589941455678
_cell_length_c 8.959895089331010
_cell_angle_alpha 98.508726310395261
_cell_angle_beta 103.733166765104158
_cell_angle_gamma 81.463148257731689
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.546705499517428 0.661645650463648 0.204611227357494
C4_0 C 0.498856597587830 0.734792088548442 0.358406416983683
C6_0 C 0.720859738629129 0.785382211896758 0.207497579634754
H2_0 H 0.383093981176759 0.660530526364270 0.113530019559464
C5_0 C 0.746623939479901 0.822010042954361 0.384170203808608
H9_0 H 0.316037303941521 0.818533071487583 0.351037674807634
H10_0 H 0.499049721822576 0.649284302801921 0.438919962465690
H13_0 H 0.616976569801057 0.887192485191142 0.146197386187098
H14_0 H 0.900886901543118 0.741360069684810 0.164418203726515
H11_0 H 0.733049377741103 0.947338872761281 0.433186657106912
H12_0 H 0.923619408786392 0.756779892005477 0.449524432946588
H2_1 H 0.738958579282620 0.454218974922240 0.148507858467558
N2_1 N 0.846287958836628 0.351878941247583 0.107118846845346
C4_1 C 1.136556656880487 0.342212687211079 0.172178862591884
C6_1 C 0.837063862676326 0.207310046428710 0.179314706447482
C5_1 C 1.137427848369141 0.165437179638390 0.191533079249032
H9_1 H 1.187943904946668 0.415549774084724 0.284992696827453
H10_1 H 1.253252367048325 0.371315766620451 0.095650581724960
H13_1 H 0.786953790326801 0.234747753470676 0.294093903792934
H14_1 H 0.705332232101239 0.123133516630039 0.107855598587209
H11_1 H 1.257328699593160 0.121099299897630 0.297707366374268
H12_1 H 1.181433136834824 0.085102784167108 0.091229852056699
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            307
# Energy:          -5877.2887233 kJ/mol
# Relative energy: 2.9837313 kJ/mol
# Density:         1.022542096 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_307
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 9.628790074460380
_cell_length_b 4.421773367540720
_cell_length_c 34.878883196257611
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.586341113802590
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.018605955020320 0.249450720861557 -0.904998442587694
C4_0 C 0.163418363653526 0.243966986254302 -0.918622651419157
C6_0 C -0.034572872316962 0.332789872507915 -0.944368185800244
H2_0 H 0.002757890782137 0.411384292314951 -0.884195504489759
C5_0 C 0.104019939387577 0.224916637074746 -0.960430820923218
H9_0 H 0.221475526586766 0.455098375987302 -0.912834966043599
H10_0 H 0.227154757487617 0.054208098174204 -0.907678544447809
H13_0 H -0.050551088082757 0.578218472068166 -0.948069134426925
H14_0 H -0.130143870253532 0.214948175833966 -0.954294925682093
H11_0 H 0.151472971282170 0.368499820756695 -0.981785364677738
H12_0 H 0.098501222094554 -0.007887056813860 -0.971177191232027
H2_1 H 0.006059775238792 -0.087915929005615 -0.867952199658972
N2_1 N 0.025819380432301 -0.251061437728784 -0.847118324605718
C4_1 C -0.015958246751607 -0.167911569606716 -0.807887899772846
C6_1 C 0.174243688643230 -0.266076416514095 -0.832917098111013
C5_1 C 0.126158275428579 -0.282216946518366 -0.791309474790612
H9_1 H -0.029331257677893 0.077765961355401 -0.803958849991905
H10_1 H -0.109608558647523 -0.283242047010825 -0.798489811792378
H13_1 H 0.233776512423175 -0.058986028259843 -0.838480694429910
H14_1 H 0.232255329296426 -0.459941797474465 -0.843622667579747
H11_1 H 0.181016936085836 -0.140375670811032 -0.769831133041055
H12_1 H 0.121255613939918 -0.514579020242256 -0.780489485173113
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            308
# Energy:          -5877.2772541 kJ/mol
# Relative energy: 2.9952005 kJ/mol
# Density:         1.019187461 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_308
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.333250377615673
_cell_length_b 8.057995319856760
_cell_length_c 17.319526229852116
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.026565444741735
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.685103651279330 0.099390443736363 -0.905249453824447
C4_0 C -0.638817489973727 0.133750209204188 -0.821799028646383
C6_0 C -0.953477462296052 0.146252504597350 -0.896919045622431
H2_0 H -0.585197083621817 0.169870333536880 -0.943785222569516
C5_0 C -0.924326111800568 0.120897533022232 -0.808736003672972
H9_0 H -0.515533296679983 0.043852821551587 -0.792195744127514
H10_0 H -0.566853954922525 0.259716220821620 -0.810011801535413
H13_0 H -1.087666552112315 0.067523362972343 -0.928794295995714
H14_0 H -0.992377418334059 0.276820945170295 -0.911660646285334
H11_0 H -0.981441484306181 -0.003640411224054 -0.790534377867441
H12_0 H -1.010080578409283 0.213052072161535 -0.771021402640997
H2_1 H -0.607592858092042 -0.133001411651186 -0.934881930001809
N2_1 N -0.533086497370406 -0.248284785786086 -0.947971122155774
C4_1 C -0.638001619829135 -0.389941840357602 -0.903598158485104
C6_1 C -0.282772969399281 -0.278744285694403 -0.910842498005213
C5_1 C -0.368828922001359 -0.455856845262917 -0.890058157557382
H9_1 H -0.727487868464708 -0.351502610022831 -0.849439165377299
H10_1 H -0.769659355733651 -0.469480368236433 -0.936160944193480
H13_1 H -0.248438753728247 -0.201922604500377 -0.858931727851171
H14_1 H -0.122156508226147 -0.264868371349540 -0.949071057142329
H11_1 H -0.318161937556566 -0.502702630449720 -0.832599731238783
H12_1 H -0.319514706894187 -0.548066883965379 -0.933682174926573
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            309
# Energy:          -5877.2698166 kJ/mol
# Relative energy: 3.0026380 kJ/mol
# Density:         1.022244675 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_309
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 9.634019317499211
_cell_length_b 4.425908798604228
_cell_length_c 17.817052569684567
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 102.406119380350589
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.119337998234296 1.271558110484665 -0.694510529251945
C4_0 C -0.039967588266112 1.185248220715250 -0.616186814465596
C6_0 C -0.253473904456982 1.292679174950741 -0.665651284002246
H2_0 H -0.121699141510929 1.107954215787738 -0.736324174323736
C5_0 C -0.164900388959582 1.302361068325552 -0.582396321121977
H9_0 H -0.024090642065469 0.939329170479546 -0.608782890691350
H10_0 H 0.063340892433068 1.297762906383423 -0.597411244331853
H13_0 H -0.320991044551444 1.089767332596909 -0.677359847130228
H14_0 H -0.319305411037282 1.490655558317300 -0.686310847291559
H11_0 H -0.200085350402230 1.159796763114604 -0.539855885949507
H12_0 H -0.147613599893310 1.532895717735983 -0.559813564415821
H2_1 H -0.132237927674546 1.608291963961451 -0.768924063337654
N2_1 N -0.170273064245672 1.770490902607424 -0.810108627346141
C4_1 C -0.154446683218092 1.694936527625370 -0.889309577616057
C6_1 C -0.328089082692365 1.767428419290408 -0.837177631066413
C5_1 C -0.309249216154756 1.798423642997848 -0.920742271490649
H9_1 H -0.069334920271427 1.817760689996125 -0.908733527983441
H10_1 H -0.140342977795552 1.451050280470728 -0.897936554724156
H13_1 H -0.383926245925479 1.949456876218953 -0.813958821501536
H14_1 H -0.377310186094967 1.550764234140055 -0.826950252172840
H11_1 H -0.316084677286806 2.033526930993316 -0.940473706675143
H12_1 H -0.375918043130120 1.657267754106611 -0.964621071958532
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            310
# Energy:          -5877.2299138 kJ/mol
# Relative energy: 3.0425408 kJ/mol
# Density:         0.9871064496 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_310
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n n a'
_symmetry_Int_Tables_number 52
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z
3 -x+1/2,y+1/2,-z+1/2
4 x,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z
7 x+1/2,-y+1/2,z+1/2
8 -x,y+1/2,z+1/2
_cell_length_a 10.575225558490814
_cell_length_b 12.858610307440628
_cell_length_c 11.301125136592773
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.045475376105579 0.980280942767545 0.818059585274206
C4_0 C -0.118820652703049 0.908771475054803 0.740302279498334
C6_0 C 0.024114106266551 1.020925222943259 0.712948081046674
H2_0 H 0.012277898933924 0.942040428793441 0.878379580017313
C5_0 C -0.077843239429214 0.973039142345985 0.631403596739071
H9_0 H -0.080238491490320 0.829082491573329 0.737999133947345
H10_0 H -0.220353900432392 0.904401315306534 0.760688459086150
H13_0 H 0.117786442506249 0.984805701422900 0.700397063357798
H14_0 H 0.035592595735708 1.105887407851537 0.711114927003339
H11_0 H -0.044872067760039 0.929818651435679 0.554080180010187
H12_0 H -0.148980001498794 1.029800489929589 0.603402273744698
H2_1 H -0.119334218589776 1.075657133414974 0.941182238310915
N2_1 N -0.126295105297104 1.128068954718220 1.010456037151756
C4_1 C -0.255361463684565 1.154416461023776 1.054013352476446
C6_1 C -0.105915233004004 1.238434493484638 0.976423967449181
C5_1 C -0.215001758431453 1.269980619906388 1.060198545446534
H9_1 H -0.330481729184219 1.140935479610814 0.988267828889366
H10_1 H -0.282605242502514 1.115869101420084 1.136900592853765
H13_1 H -0.128632468879484 1.254610346308626 0.882806433090641
H14_1 H -0.010772651453706 1.268610521478156 0.995198190173035
H11_1 H -0.282074505098340 1.328575055591844 1.028739575799179
H12_1 H -0.180997991598743 1.292128011890011 1.148306872999544
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            311
# Energy:          -5877.2202027 kJ/mol
# Relative energy: 3.0522518 kJ/mol
# Density:         1.033695249 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_311
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 4.390888646186500
_cell_length_b 34.990761244752591
_cell_length_c 5.204954824864465
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 113.431234610828497
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.747293965710223 0.094278643788100 0.006135940322895
C4_0 C -0.596714304420242 0.080919600255078 0.303088313054218
C6_0 C -0.887181883916366 0.055376103876553 -0.084215325350126
H2_0 H -0.923414941997640 0.115535410550956 -0.030325755346011
C5_0 C -0.642807859858571 0.039135062165189 0.198966730308778
H9_0 H -0.342159539170239 0.090944745407889 0.421880027159914
H10_0 H -0.746041397510230 0.087838234225347 0.424100641854759
H13_0 H -0.865830780080956 0.044808402923161 -0.275358033341621
H14_0 H -1.148141389875006 0.052798653835240 -0.110374126531335
H11_0 H -0.418003534037279 0.027200449673996 0.187084146693348
H12_0 H -0.741041935789699 0.018739221207461 0.306048406654334
H2_1 H -0.422751910340473 0.131624310122913 -0.028059092430185
N2_1 N -0.247270713987402 0.152868708768442 0.005081305141533
C4_1 C -0.088915959782303 0.166282397947596 0.301484817543639
C6_1 C -0.387432084911098 0.191785040445798 -0.084307388711286
C5_1 C -0.138653102689873 0.208072390157702 0.197228024287127
H9_1 H 0.167115012355269 0.156382252303238 0.415338209307381
H10_1 H -0.231780464330288 0.159289547795426 0.427827166423530
H13_1 H -0.369515187146907 0.202224283698042 -0.277035934202426
H14_1 H -0.647347303108670 0.194486525081119 -0.107585027199945
H11_1 H 0.083701247976368 0.220243286316764 0.182118603410775
H12_1 H -0.234684401815275 0.228293013022371 0.307054376471663
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            312
# Energy:          -5877.2172986 kJ/mol
# Relative energy: 3.0551560 kJ/mol
# Density:         1.031352335 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_312
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 8.217663318253701
_cell_length_b 10.863850049414134
_cell_length_c 16.475180628935679
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.863042224202933 0.144202214263481 0.417022101106537
C4_0 C 0.803494075946460 0.100316404515731 0.336534174908833
C6_0 C 0.746775376172904 0.249680803201003 0.413607424199362
H2_0 H 0.839990878042151 0.083504756792287 0.464234544448995
C5_0 C 0.724018222740740 0.227171408737256 0.321677795728103
H9_0 H 0.899975139505261 0.071905541143420 0.294309830918723
H10_0 H 0.713786461006069 0.025084759764641 0.340734724042560
H13_0 H 0.797534668687327 0.338855483682287 0.432232624556434
H14_0 H 0.634390446730308 0.234111366607956 0.448705714941057
H11_0 H 0.799961559054860 0.287912128057989 0.284512187201232
H12_0 H 0.599720206362292 0.228080056064535 0.297817936741451
H2_1 H 1.104661408267640 0.079955969079342 0.430342883249850
N2_1 N 1.192071772662807 0.012392315260736 0.435087300363802
C4_1 C 1.180243982276073 -0.087731063741225 0.373613225803826
C6_1 C 1.357586681039836 0.043572438042263 0.404929017378937
C5_1 C 1.367543272333071 -0.085145137527978 0.365184528321857
H9_1 H 1.118466494013701 -0.059099412400675 0.317238006272836
H10_1 H 1.123033953257865 -0.172716549819162 0.395769330216127
H13_1 H 1.357650181419833 0.117836050664410 0.359266633507127
H14_1 H 1.446319456168178 0.066595544872264 0.452451375117902
H11_1 H 1.417927125017787 -0.090582496296343 0.303836929651176
H12_1 H 1.427190254875035 -0.154124166965787 0.403515999839255
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            313
# Energy:          -5877.2148179 kJ/mol
# Relative energy: 3.0576367 kJ/mol
# Density:         1.026958386 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_313
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 17.105028673961588
_cell_length_b 5.207747732788724
_cell_length_c 16.655189506420935
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 84.634839702040225
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.341647139571456 0.948193834566013 -0.556334839550317
C4_0 C 0.347031282346762 1.225606375116089 -0.578838591814947
C6_0 C 0.421019951017900 0.904905281148455 -0.599285207820747
H2_0 H 0.296442160700437 0.854007030160360 -0.581134367691511
C5_0 C 0.436941682298735 1.196281270750180 -0.594838751019020
H9_0 H 0.319570100668355 1.269380225199920 -0.634474888170536
H10_0 H 0.323749152525701 1.359505176469014 -0.531717039076903
H13_0 H 0.419137129868723 0.838122061262355 -0.661935008226261
H14_0 H 0.459056245658023 0.774818402868058 -0.568509458550383
H11_0 H 0.465819715212577 1.289699172493570 -0.648437120722714
H12_0 H 0.467599109529460 1.247498615364499 -0.542168890077578
H2_1 H 0.325475582606653 0.835300727130455 -0.438264924720736
N2_1 N 0.311755450715396 0.734622546838494 -0.385154502714643
C4_1 C 0.354876671457952 0.486780185322089 -0.380695243502039
C6_1 C 0.348216100894480 0.829147737089741 -0.312865909506596
C5_1 C 0.368981068054817 0.548974037875491 -0.292589774423121
H9_1 H 0.410095728147655 0.480091738268317 -0.420516126521675
H10_1 H 0.320440038918117 0.314790102828748 -0.391825050355398
H13_1 H 0.401032759953724 0.947661557824631 -0.327734447431725
H14_1 H 0.308353478290432 0.934354352773474 -0.268865617893224
H11_1 H 0.427740460529186 0.512007894141736 -0.274169453569418
H12_1 H 0.325379424008344 0.459835879988749 -0.248846769289884
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            314
# Energy:          -5877.2071872 kJ/mol
# Relative energy: 3.0652674 kJ/mol
# Density:         1.017069226 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_314
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2'
_symmetry_Int_Tables_number 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/2,y+1/2,-z
4 x+1/2,-y+1/2,-z
_cell_length_a 7.569372656085117
_cell_length_b 18.768398864406503
_cell_length_c 5.249304020745379
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.216881180280418 0.043832382064163 0.344124125888802
C4_0 C 0.260756711213450 0.046297129207389 0.620363527966331
C6_0 C 0.370949839385966 0.090543110467230 0.287601587919481
H2_0 H 0.217463910563302 -0.006689815025772 0.266579643261810
C5_0 C 0.372214693061909 0.113857003137697 0.570091633135312
H9_0 H 0.146713409407372 0.050402929003410 0.748625876514429
H10_0 H 0.343512990621784 0.001244739837408 0.683533902812662
H13_0 H 0.345604036056882 0.131577785339719 0.142848240297614
H14_0 H 0.492419182579694 0.061752239653932 0.234646172528713
H11_0 H 0.297037188903832 0.162984875518685 0.601896116181286
H12_0 H 0.500400243879331 0.117872963722376 0.665291893915399
H2_1 H -0.011354219304910 0.089681042811958 0.252591070788949
N2_1 N -0.131340148631101 0.110217734859334 0.190928803598829
C4_1 C -0.174559371750305 0.182904690017796 0.286598174466982
C6_1 C -0.128829539009947 0.138089869063201 -0.074795095064665
C5_1 C -0.233688404276807 0.204061683043394 0.015113314884060
H9_1 H -0.274428282397484 0.184748210210288 0.438229328682994
H10_1 H -0.057409960702053 0.213120856208846 0.350186018044444
H13_1 H -0.189890690180616 0.103049048198064 -0.217393459335177
H14_1 H 0.004456618702698 0.152620464959989 -0.142200526843881
H11_1 H -0.376432339444843 0.198095329334014 -0.012100214170748
H12_1 H -0.192246269716661 0.256110712295882 -0.057518026431319
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            315
# Energy:          -5877.1968179 kJ/mol
# Relative energy: 3.0756366 kJ/mol
# Density:         1.006105557 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_315
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2'
_symmetry_Int_Tables_number 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
_cell_length_a 7.771543945590386
_cell_length_b 5.292132616299202
_cell_length_c 9.173666645756176
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.504900060335757
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.139930768881868 0.162908496588654 0.783392635086598
C4_0 C -0.202713789948533 0.066012670478025 0.638089059778292
C6_0 C -0.134587860822574 0.424158641178568 0.723198983400783
H2_0 H -0.020158372424229 0.095467786136566 0.819824225038330
C5_0 C -0.250783585918309 0.338446353262906 0.591460051276649
H9_0 H -0.099487918622904 -0.014008483022871 0.573221824565843
H10_0 H -0.307679124212725 -0.072463107293934 0.641051287219401
H13_0 H -0.005461094278507 0.481767975801435 0.690274243348867
H14_0 H -0.183790613461240 0.571368367933703 0.794791276782324
H11_0 H -0.214000877693139 0.399887148125148 0.483238893552689
H12_0 H -0.387214910337038 0.381080214032668 0.604237066485221
H2_1 H -0.214635366724083 0.088739192981267 0.992491122333868
N2_1 N -0.213141403024286 0.009121876978224 1.095383057168230
C4_1 C -0.259515294412758 -0.263876356003042 1.096333290563902
C6_1 C -0.361975449344867 0.066442252618603 1.186969493777329
C5_1 C -0.366859013099460 -0.215195669919727 1.231412600608420
H9_1 H -0.341480888573592 -0.321542124505170 1.000840459894802
H10_1 H -0.150032367762197 -0.394535428798331 1.107090068767599
H13_1 H -0.479735026171461 0.124354112293846 1.124325995975429
H14_1 H -0.335157261065714 0.205999533367749 1.273574012723760
H11_1 H -0.492915140779281 -0.306719978493150 1.234278948526039
H12_1 H -0.293881745147318 -0.251491907941139 1.334235636748454
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            316
# Energy:          -5877.1884876 kJ/mol
# Relative energy: 3.0839670 kJ/mol
# Density:         1.025775428 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_316
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 69.810349823732977
_cell_length_b 9.594077443425832
_cell_length_c 4.415948680950367
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.047376127505605 -0.245275373781002 -0.948916839083337
C4_0 C -0.027672369988213 -0.198199646885363 -0.869391793569765
C6_0 C -0.040615194061115 -0.392939568369360 -0.950120961791193
H2_0 H -0.057710155919655 -0.224712990897645 -0.786800928470609
C5_0 C -0.019768048573767 -0.340465856175213 -0.975874801372262
H9_0 H -0.022768409839085 -0.104342286911604 -0.989545796007279
H10_0 H -0.025651302959814 -0.181867389344669 -0.624288276572815
H13_0 H -0.046262464973960 -0.456723531669008 -1.136172625100083
H14_0 H -0.043315950426683 -0.448296109326095 -0.735655126485132
H11_0 H -0.014664322381254 -0.338072556959421 -1.210464074085356
H12_0 H -0.008941520262011 -0.390782721445471 -0.833744089554937
H2_1 H -0.065976254153926 -0.227006354495706 -1.286621711361527
N2_1 N -0.076398449279520 -0.243117455136887 -1.449690257664597
C4_1 C -0.083277507590427 -0.390231077613134 -1.468146467205639
C6_1 C -0.096013805031082 -0.196822557013619 -1.362592224688528
C5_1 C -0.104144428225552 -0.336909303481872 -1.478967258988285
H9_1 H -0.080254589574732 -0.452162882844936 -1.263443973807313
H10_1 H -0.077996777017974 -0.448368976153402 -1.665314980247163
H13_1 H -0.097847222877173 -0.184036066537098 -1.116070078185570
H14_1 H -0.100909637093427 -0.101006647851003 -1.475150110844053
H11_1 H -0.114644152466461 -0.390185215787616 -1.336067429828554
H12_1 H -0.109767639642245 -0.329979452061198 -1.710275959386004
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            317
# Energy:          -5877.1541721 kJ/mol
# Relative energy: 3.1182825 kJ/mol
# Density:         0.9874258229 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_317
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.055311124493279
_cell_length_b 5.205082939496312
_cell_length_c 17.556934821600407
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 68.160413779700647
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -1.174241896689497 1.031955062158446 0.446950696503444
C4_0 C -1.237361993593190 0.947474353815182 0.384021823353637
C6_0 C -1.296799894828661 1.238515722969266 0.474096259687784
H2_0 H -1.176520132228001 0.898698494857256 0.491063659139483
C5_0 C -1.321773462202137 1.210207683965108 0.392047755759428
H9_0 H -1.146039832676228 0.897303208274647 0.324176899598447
H10_0 H -1.322822849336766 0.787142813266278 0.404354718983886
H13_0 H -1.253839223916126 1.423830390710662 0.487636744051149
H14_0 H -1.403878643727247 1.183246513481544 0.527087855137942
H11_0 H -1.251309508991796 1.348408929400799 0.345649320963055
H12_0 H -1.444425438476129 1.210815882858931 0.394616824613706
H2_1 H -0.960576136433176 1.174306284477669 0.420129886493441
N2_1 N -0.853895658068865 1.269168279588384 0.409499224041656
C4_1 C -0.721883189749013 1.194244231576301 0.332063015761557
C6_1 C -0.849708248496557 1.534032704566185 0.376458688924598
C5_1 C -0.679315308479160 1.481305534706303 0.314754667760255
H9_1 H -0.632548299740719 1.065143330789555 0.339826155137035
H10_1 H -0.763659489458050 1.108776538206064 0.286063605343606
H13_1 H -0.868593566818069 1.689189417024058 0.421325376387344
H14_1 H -0.934241226837306 1.560464627195597 0.345114006040392
H11_1 H -0.588551849176810 1.542991320076469 0.338301953307691
H12_1 H -0.647371343980772 1.550587574083479 0.251886536938392
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            318
# Energy:          -5877.1403741 kJ/mol
# Relative energy: 3.1320805 kJ/mol
# Density:         1.020797055 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_318
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a 5.184516174248067
_cell_length_b 17.580041631570438
_cell_length_c 5.380100868619210
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 49.254823958590848
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.179578912864056 0.192055384598218 -0.225463276995213
C4_0 C -0.030564996758648 0.164442610851947 -0.080204503401330
C6_0 C -0.127247819979386 0.115359744924074 -0.370107720889842
H2_0 H -0.040834511843012 0.234967129259666 -0.396851288973788
C5_0 C -0.084236060766064 0.081576726724514 -0.133747656737411
H9_0 H 0.240276788714566 0.178970064921733 -0.226572044622672
H10_0 H -0.168307041753303 0.182931090105590 0.173408916168889
H13_0 H 0.107895065465061 0.111436339271506 -0.629282134272915
H14_0 H -0.340753744920752 0.094498044952939 -0.348900368253124
H11_0 H 0.125106460985250 0.041418848368641 -0.236451632624713
H12_0 H -0.319876064579657 0.056577850175910 0.086796165502119
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            319
# Energy:          -5877.1374194 kJ/mol
# Relative energy: 3.1350352 kJ/mol
# Density:         1.001035515 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_319
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.783536443731700
_cell_length_b 5.189349406828157
_cell_length_c 17.060666588524001
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 76.992925440331931
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.725062326319885 0.480973444468121 0.575436506587854
C4_0 C -0.830142011203296 0.583718237234527 0.649385572138624
C6_0 C -0.840745177525505 0.274071348754401 0.571944825690968
H2_0 H -0.695404812177896 0.603478200946527 0.526452861274535
C5_0 C -0.909057101619822 0.316515177531473 0.662777877886382
H9_0 H -0.771036138992383 0.657919597501135 0.695044039058567
H10_0 H -0.912034766520111 0.732241871420303 0.637367870823210
H13_0 H -0.790355943654872 0.085293515633792 0.551678574801629
H14_0 H -0.925899870999921 0.326987200256082 0.535758517116635
H11_0 H -0.853399239887028 0.191356894895568 0.699917893691884
H12_0 H -1.035834767824168 0.309035225344627 0.684693508608125
H2_1 H -0.519338611242510 0.329681204296454 0.580660006401881
N2_1 N -0.415445951360037 0.231621951114874 0.578327555651086
C4_1 C -0.336829661227373 0.288621512637657 0.645105729442254
C6_1 C -0.436412198392748 -0.041286669505749 0.605718559527875
C5_1 C -0.305327582853822 -0.002915210278579 0.651666860714042
H9_1 H -0.236013690977494 0.418989706369190 0.629168121075707
H10_1 H -0.416948827493716 0.363710309680599 0.699735870422856
H13_1 H -0.420242680602233 -0.185511869006308 0.557619224655290
H14_1 H -0.550415836228177 -0.076254068215242 0.647301532189937
H11_1 H -0.190335016180187 -0.059083563360465 0.615704086866958
H12_1 H -0.322037112175290 -0.087171607780256 0.711819380903907
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            320
# Energy:          -5877.1216838 kJ/mol
# Relative energy: 3.1507708 kJ/mol
# Density:         0.9858433113 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_320
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 5.301257097161530
_cell_length_b 8.516149742531709
_cell_length_c 17.440406074983489
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 77.722946612554040
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.052303749486248 0.308799878919246 -0.414705295100561
C4_0 C -0.249199793426565 0.301878742419170 -0.340010189088807
C6_0 C 0.051625256024770 0.154244608756283 -0.396597082214481
H2_0 H 0.073493320835304 0.403491665007324 -0.420390042875344
C5_0 C -0.205229639409241 0.122650708754683 -0.337406660495171
H9_0 H -0.189607991149992 0.362783002668658 -0.290796056021570
H10_0 H -0.442115586216339 0.343924394313895 -0.343980933583123
H13_0 H 0.216501176830919 0.163663183518283 -0.367358405534355
H14_0 H 0.105618192423285 0.074486516687272 -0.447006963014245
H11_0 H -0.195494866636545 0.069993617073120 -0.280861416826055
H12_0 H -0.342090812908360 0.056410143645050 -0.363939708083954
H2_1 H -0.171350664911584 0.351346192684794 -0.513277045173366
N2_1 N -0.221526337983713 0.382274840045603 -0.565577092637212
C4_1 C -0.473687072587143 0.318312653678871 -0.575988865037070
C6_1 C -0.086975402993025 0.290606602218091 -0.635121963957994
C5_1 C -0.345994659999137 0.276675441777664 -0.661655663121582
H9_1 H -0.633796339952230 0.402512666497972 -0.565292247812080
H10_1 H -0.533982312343688 0.212287250419783 -0.540343057322962
H13_1 H 0.072557074700818 0.352243633385283 -0.673913397153039
H14_1 H -0.015626683378417 0.175798281447226 -0.619695175850562
H11_1 H -0.370531720941694 0.370456002073280 -0.702467450609392
H12_1 H -0.393859371119670 0.163979802331668 -0.685119956158498
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            321
# Energy:          -5877.1158479 kJ/mol
# Relative energy: 3.1566067 kJ/mol
# Density:         1.010441609 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_321
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2'
_symmetry_Int_Tables_number 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
_cell_length_a 8.101468008688778
_cell_length_b 5.359724907289311
_cell_length_c 8.824360646478929
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.618712473206941
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.860226523051844 0.956776706568922 0.199392709832568
C4_0 C -0.775864512174001 1.000528767681711 0.363369032536761
C6_0 C -0.810817795265712 0.688822444180140 0.214393962792186
H2_0 H -0.811281522669150 1.049816024915504 0.115897576081052
C5_0 C -0.778579332233431 0.716066644938645 0.392303240777477
H9_0 H -0.646532006315534 1.073601686917070 0.376994466696900
H10_0 H -0.846484023750297 1.120698895827451 0.428779973307594
H13_0 H -0.693956023604832 0.648950926093122 0.173101524114329
H14_0 H -0.908427317790725 0.557108281586224 0.159234814946759
H11_0 H -0.664168189183091 0.630857139912390 0.459425851154342
H12_0 H -0.886943217556137 0.657812512394747 0.440726598187798
H2_1 H -1.101680820668159 1.046131727168117 0.140255461994936
N2_1 N -1.222264816330774 1.119189358231851 0.107572864778368
C4_1 C -1.240063741981452 1.370177772436031 0.175458136654917
C6_1 C -1.346434199278319 1.015307226889788 0.194879456420636
C5_1 C -1.405000300150625 1.283266280990910 0.221402672663721
H9_1 H -1.140300617721281 1.411785445493275 0.277313467467199
H10_1 H -1.247266477683842 1.526482036500918 0.093921239092170
H13_1 H -1.286794937939325 0.921245733760769 0.303175830623757
H14_1 H -1.440639269796292 0.888950430912301 0.128181022389103
H11_1 H -1.422481112153149 1.331582178189614 0.337672342480780
H12_1 H -1.518067828389414 1.335065462310498 0.136741908958133
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            322
# Energy:          -5877.1116735 kJ/mol
# Relative energy: 3.1607810 kJ/mol
# Density:         1.00296204 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_322
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P c'
_symmetry_Int_Tables_number 7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
_cell_length_a 8.610776698544770
_cell_length_b 5.331809851915557
_cell_length_c 8.253630271452780
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 86.237389694425630
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.591702318313701 0.185017698534010 -0.572194417014932
C4_0 C -0.650170605897464 0.447110387785217 -0.584251585115221
C6_0 C -0.750589983473212 0.087001599461128 -0.596044316980696
H2_0 H -0.508052937093369 0.131768217153684 -0.661659934886482
C5_0 C -0.818425550796273 0.348968778314795 -0.553591783017779
H9_0 H -0.606945977339902 0.577564961616808 -0.494683903477027
H10_0 H -0.628820001881712 0.530833256801099 -0.705846012555784
H13_0 H -0.787509457919060 -0.069337285635551 -0.515778301904469
H14_0 H -0.767188337521977 0.031576322961227 -0.722547943606669
H11_0 H -0.861355216753288 0.364316738998399 -0.426008147348022
H12_0 H -0.906536678866149 0.422980357252133 -0.630539573862817
H2_1 H -0.451335526181445 0.052996939462600 -0.412399575910553
N2_1 N -0.367797758518111 -0.034072280885632 -0.346987610826570
C4_1 C -0.208681202710057 0.074650933358667 -0.373561006101678
C6_1 C -0.309520685776240 -0.276008250796844 -0.418945731690421
C5_1 C -0.141481350341393 -0.193180310134330 -0.391033676265569
H9_1 H -0.192567530399311 0.182209118434413 -0.487587519410182
H10_1 H -0.170934953366515 0.191443393932692 -0.273657022506318
H13_1 H -0.329958911632691 -0.294265034716876 -0.548871288947520
H14_1 H -0.354187137722319 -0.444528279885788 -0.355147052600607
H11_1 H -0.051853700382307 -0.226969072868364 -0.488679942975010
H12_1 H -0.101211138613505 -0.265095775143461 -0.276650033995677
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            323
# Energy:          -5877.1041210 kJ/mol
# Relative energy: 3.1683336 kJ/mol
# Density:         1.014089249 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_323
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b a 2'
_symmetry_Int_Tables_number 32
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
_cell_length_a 17.335403558457351
_cell_length_b 8.064867102567744
_cell_length_c 5.349731699878579
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.099137574223844 0.904683932364635 0.724845361455603
C4_0 C -0.107515442101235 0.868326530370785 0.453333387995914
C6_0 C -0.181456373950380 0.859608363614887 0.765200559668508
H2_0 H -0.058053203757000 0.833022554477516 0.813463784058426
C5_0 C -0.195904820607178 0.884427697298373 0.482345009792514
H9_0 H -0.077768932602398 0.954899575520316 0.327727303860082
H10_0 H -0.090381709511559 0.740892311474210 0.403926981429470
H13_0 H -0.212545939953122 0.940491999249200 0.896150079232434
H14_0 H -0.190068921111687 0.729617418403950 0.822849573637867
H11_0 H -0.216620147084686 1.009709767631821 0.439419601666648
H12_0 H -0.232136963245489 0.793616836530487 0.385708648196682
H2_1 H -0.069652821835052 1.134599183416922 0.816819794067028
N2_1 N -0.053520451311438 1.249505127784015 0.886851662066931
C4_1 C -0.098220403328069 1.391978215040545 0.783292075745854
C6_1 C -0.085810790068564 1.284025866255831 1.139817287042042
C5_1 C -0.109364092889736 1.459067816708449 1.051408649075175
H9_1 H -0.152910376217953 1.354419700146102 0.694648248168872
H10_1 H -0.066199702145093 1.471019285277628 0.652169849182089
H13_1 H -0.136345805747387 1.206500867599980 1.185688747606728
H14_1 H -0.044270444566781 1.274337523140899 1.294160636450620
H11_1 H -0.166828433379615 1.503020943710373 1.104406011459720
H12_1 H -0.066579605434038 1.554150975620745 1.097320843740789
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            324
# Energy:          -5877.0840638 kJ/mol
# Relative energy: 3.1883908 kJ/mol
# Density:         0.9870848264 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_324
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.631756516628526
_cell_length_b 17.118091603735646
_cell_length_c 5.229478314258154
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 83.947055655247851
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.378037502335105 0.565797598289810 -0.738827350252972
C4_0 C -0.311227825596594 0.571172014711386 -0.488008467191046
C6_0 C -0.269638719579327 0.628503245398216 -0.843979270771592
H2_0 H -0.359940916690419 0.512225562101930 -0.829898306688032
C5_0 C -0.247139509479673 0.652999140025652 -0.566029595656515
H9_0 H -0.396079912686792 0.565887545526976 -0.317599099493361
H10_0 H -0.216688719428743 0.528636233294206 -0.471210916918641
H13_0 H -0.320455990535610 0.671266604930193 -0.967607455755817
H14_0 H -0.161397271972157 0.605745550421045 -0.948434155158578
H11_0 H -0.327565470402824 0.699619824195260 -0.495469084197070
H12_0 H -0.129451733684154 0.668046268109452 -0.522628634125353
H2_1 H -0.582568113847929 0.585500936718923 -0.872491479289679
N2_1 N -0.671826106529464 0.589062778257351 -0.989892930470378
C4_1 C -0.673800231666927 0.660369381484245 -1.152642109833089
C6_1 C -0.828251526690979 0.609410654240685 -0.860626016193821
C5_1 C -0.852654240393812 0.664511464939048 -1.087180158953907
H9_1 H -0.627950610007279 0.651822213827843 -1.354944540031336
H10_1 H -0.614340682673197 0.710954257632525 -1.075669970903996
H13_1 H -0.908472643282632 0.559774953117481 -0.824805111664260
H14_1 H -0.823923586867085 0.641663863877047 -0.678778265253354
H11_1 H -0.915331671025477 0.635883842834067 -1.233068052484774
H12_1 H -0.904891694457052 0.721726970295737 -1.041347086065829
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            325
# Energy:          -5877.0804739 kJ/mol
# Relative energy: 3.1919807 kJ/mol
# Density:         1.010968684 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_325
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P c'
_symmetry_Int_Tables_number 7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
_cell_length_a 5.255161918610527
_cell_length_b 17.429593152963211
_cell_length_c 4.460002669071096
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 113.327742876746868
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.085458355702167 0.557808515156814 -0.812099220221648
C4_0 C -0.378520282639066 0.585389260377114 -0.958457504476892
C6_0 C 0.006469826938891 0.635356957405914 -0.668877764549774
H2_0 H -0.051487771873743 0.514783545332181 -0.640570829651410
C5_0 C -0.273347491452743 0.669075425926694 -0.905293816896756
H9_0 H -0.495884610504263 0.566605077720339 -1.210889668742664
H10_0 H -0.499487551540802 0.570684318300652 -0.813423369287803
H13_0 H 0.195822659587627 0.656624952591232 -0.689642708237161
H14_0 H 0.033567136684404 0.639380958664770 -0.411187577800908
H11_0 H -0.261692711176548 0.694489197279379 -1.124245781921536
H12_0 H -0.378556037810270 0.709222750161379 -0.803790297586189
H12_1 H 0.064063575488310 0.785871380783988 -0.367714372185164
C5_1 C 0.160836178738527 0.831968061011959 -0.193037524869538
C4_1 C 0.047847979840278 0.914173213885400 -0.289362552936799
C6_1 C 0.439718223792519 0.864188069741174 -0.178358922055260
H11_1 H 0.169486113655651 0.815110745623874 0.047629401608897
N2_1 N 0.338237643619750 0.943323713333437 -0.165615766830577
H9_1 H -0.079283148793690 0.938667820167089 -0.168369748768812
H10_1 H -0.065472599515754 0.920876310250306 -0.555322541144744
H13_1 H 0.628725071606042 0.848100388986670 0.032005757893662
H14_1 H 0.472251931743690 0.852267058813762 -0.403686607751187
H2_1 H 0.373886486913355 0.983077666155441 -0.317483077487735
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            326
# Energy:          -5877.0618618 kJ/mol
# Relative energy: 3.2105928 kJ/mol
# Density:         1.020787471 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_326
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a 9.609784954166905
_cell_length_b 4.410159566693901
_cell_length_c 17.965532134396572
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 77.390079850105039
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.148354448067631 0.009936842505514 0.105470229243177
C4_0 C 0.010215360695116 0.001940020503254 0.079388576768933
C6_0 C -0.161245853157266 0.100475562545990 0.027331412816616
H2_0 H -0.184617485914934 0.170588645340328 0.147229409817179
C5_0 C -0.006130095386953 -0.005278888675561 -0.004233541625973
H9_0 H 0.063601091605960 0.209404321397121 0.092948316454297
H10_0 H 0.061530618820639 -0.193649568683200 0.100076123388851
H13_0 H -0.174285121261328 0.347087257459037 0.021290409132191
H14_0 H -0.246258649082179 -0.016022757981417 0.006277244801971
H11_0 H 0.063261659565256 0.144438447835168 -0.044735027746372
H12_0 H 0.000137456034784 -0.235058965156538 -0.027959024296367
H2_1 H -0.198611160163455 -0.328042183293510 0.179543099333438
N2_1 N -0.199421407491791 -0.490784335181242 0.221156502515384
C4_1 C -0.065228667229292 -0.504541299816088 0.250012447151986
C6_1 C -0.280513171145463 -0.407019232063269 0.298871042528063
C5_1 C -0.155111509540855 -0.522016173344549 0.332460677862092
H9_1 H 0.004002757106687 -0.698046971907288 0.228889494294630
H10_1 H -0.000660410405376 -0.296111186889687 0.239339917114889
H13_1 H -0.383873860412867 -0.521644418663163 0.317103023392632
H14_1 H -0.297466592917851 -0.160584172517989 0.306578390427421
H11_1 H -0.170432894499242 -0.755402007528758 0.353668203671587
H12_1 H -0.122045627651959 -0.380637157201034 0.375585579053376
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            327
# Energy:          -5877.0380720 kJ/mol
# Relative energy: 3.2343826 kJ/mol
# Density:         1.023609805 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_327
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.293947908456568
_cell_length_b 18.575928557637290
_cell_length_c 7.534859259819336
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.080240067097719
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.483183164929558 0.390880550047412 0.634526641745088
C4_0 C -0.376602856146249 0.320292841262504 0.691510087395127
C6_0 C -0.734604818287463 0.356174567552133 0.608732312584399
H2_0 H -0.407280458004090 0.412298770093771 0.519127264943001
C5_0 C -0.647536940922577 0.293174428820086 0.727536464267485
H9_0 H -0.285039338419170 0.290292421326760 0.582613575537512
H10_0 H -0.245348691025503 0.322787222206027 0.804344882093750
H13_0 H -0.769412688073626 0.338763662721019 0.470923202027867
H14_0 H -0.896738520631197 0.388336366358116 0.652917377552408
H11_0 H -0.695380146008135 0.238571084436149 0.684700194508173
H12_0 H -0.703335193682641 0.300198325366527 0.866428992925753
H2_1 H -0.593320114170187 0.493006990397579 0.715325613352386
N2_1 N -0.684952172374705 0.542009545497811 0.712491025962475
C4_1 C -0.960790447216084 0.539549005320440 0.751628012390685
C6_1 C -0.645251024087127 0.589549350332488 0.869362683576886
C5_1 C -0.929613547045712 0.608354447800677 0.864779624108842
H9_1 H -1.084677880850965 0.541676454109842 0.634874496116493
H10_1 H -1.016930954388164 0.492964341558392 0.833125978483694
H13_1 H -0.509784139785641 0.633494824028989 0.848272801051589
H14_1 H -0.592228032771719 0.560637742944477 0.991662764383507
H11_1 H -0.967099069460563 0.657465578951518 0.788445228454369
H12_1 H -1.030700947971913 0.610816478574031 0.991232159606649
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            328
# Energy:          -5877.0264325 kJ/mol
# Relative energy: 3.2460221 kJ/mol
# Density:         0.9714280564 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_328
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 35.597295068740891
_cell_length_b 20.453576844415426
_cell_length_c 4.289458153585969
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.680019495002783 0.095779508718973 -0.403943724889098
C4_0 C -0.711096119906703 0.144054739346036 -0.436960272769005
C6_0 C -0.706310689522507 0.041825367331097 -0.485722858598832
H2_0 H -0.658254148120014 0.101017591207260 -0.563527220868240
C5_0 C -0.739806387307553 0.087523649400311 -0.415826474764202
H9_0 H -0.712084712944452 0.181507765976109 -0.253566434277432
H10_0 H -0.711475760114467 0.168642220265306 -0.666107406874748
H13_0 H -0.703406717149899 -0.002411107809774 -0.341901251986095
H14_0 H -0.704837868867280 0.027655688991439 -0.733527940409437
H11_0 H -0.750849052221515 0.081079219991541 -0.179529171778611
H12_0 H -0.763226500669264 0.087577933266380 -0.581167098884416
H2_1 H -0.644881063959726 0.090744419490370 -0.063128399763903
N2_1 N -0.623354460368647 0.088876575972548 0.100196539370737
C4_1 C -0.602292302032461 0.025858642591569 0.103101308265930
C6_1 C -0.588720009195337 0.124239624585525 0.002926236823314
C5_1 C -0.564923951904018 0.064443547269373 0.101511080283181
H9_1 H -0.606334948833931 -0.003448413542680 -0.110171332062352
H10_1 H -0.607978513128827 -0.005568591201132 0.305651385882054
H13_1 H -0.587565699231700 0.133616590611050 -0.250220634718039
H14_1 H -0.583736848747627 0.170528196115130 0.125899595323077
H11_1 H -0.543036852611026 0.048101190464858 -0.059777514905568
H12_1 H -0.552721042489139 0.069732407686664 0.334844773501685
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            329
# Energy:          -5877.0202101 kJ/mol
# Relative energy: 3.2522445 kJ/mol
# Density:         1.029743914 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_329
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 23.181114837658573
_cell_length_b 5.249001112069732
_cell_length_c 15.122674437622550
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 53.184782186641819
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.544244099934712 -0.111174780941437 0.399812493793795
C4_0 C -0.591003386090193 -0.076418791384744 0.522059876379778
C6_0 C -0.540580066721393 -0.389614353877841 0.414872430641111
H2_0 H -0.494746803208440 -0.021971301261814 0.354890254061614
C5_0 C -0.609058337340720 -0.363685193223230 0.535101770529993
H9_0 H -0.561524771727939 -0.026146235317571 0.555769132584178
H10_0 H -0.635389004125734 0.059478644858663 0.554010880960996
H13_0 H -0.493377805890799 -0.443820303380697 0.411647714128938
H14_0 H -0.542519750106360 -0.512975281068408 0.358116227427071
H11_0 H -0.610739583261254 -0.468648511318132 0.599095786874424
H12_0 H -0.658351803851459 -0.401863361176736 0.542713485469043
H2_1 H -0.590571727379863 -0.015781290433807 0.327561675469571
N2_1 N -0.611823564832065 0.052226740203472 0.288149225630494
C4_1 C -0.684758721746166 -0.048000618124301 0.332823350892955
C6_1 C -0.641881633412331 0.314734030036038 0.322717666523181
C5_1 C -0.710512346545780 0.226395803043271 0.336772311779323
H9_1 H -0.685873535896791 -0.184814178243654 0.278842972899438
H10_1 H -0.713020899556673 -0.134047190346142 0.415705523758600
H13_1 H -0.608947160864760 0.463320588111214 0.261177890281972
H14_1 H -0.653298501084258 0.374295968883779 0.401703188438199
H11_1 H -0.710121561709403 0.272156910091564 0.265761834194841
H12_1 H -0.762193413885790 0.285102758590234 0.412534844273915
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            330
# Energy:          -5877.0169746 kJ/mol
# Relative energy: 3.2554800 kJ/mol
# Density:         1.010782475 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_330
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 4.379023575184555
_cell_length_b 9.695821098765705
_cell_length_c 17.673386340775192
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.484499816715045 0.458420049156579 0.692385003615803
C4_0 C 0.492347885687582 0.313062600896759 0.664526863517213
C6_0 C 0.568016437618852 0.507720287107266 0.615238414645465
H2_0 H 0.645437669803758 0.478102876103802 0.733926471541498
C5_0 C 0.468205757398440 0.366889819156342 0.582511636558618
H9_0 H 0.712516713507388 0.261679211567347 0.675263133817308
H10_0 H 0.308839838626390 0.246253780453464 0.685807026377338
H13_0 H 0.815147238532995 0.525967426553680 0.608381086527173
H14_0 H 0.444187893918664 0.599905533534382 0.596146316824573
H11_0 H 0.615649001562800 0.319168944229755 0.539905716932712
H12_0 H 0.232365790152985 0.368407178765575 0.561694832300551
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            331
# Energy:          -5877.0145905 kJ/mol
# Relative energy: 3.2578641 kJ/mol
# Density:         1.01001974 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_331
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 36.594372898565133
_cell_length_b 4.390393216087579
_cell_length_c 9.702561869080585
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 105.535720872048870
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.096188118897158 0.233719243493275 -0.886704882703341
C4_0 C -0.057229253599574 0.298875908147672 -0.795745461631171
C6_0 C -0.082080463075002 0.259913623305799 -1.017018330858878
H2_0 H -0.116550962009679 0.394858335627696 -0.882857858196947
C5_0 C -0.041232629561914 0.211928578373886 -0.922597897983575
H9_0 H -0.052591981077391 0.541740974233183 -0.767009038289912
H10_0 H -0.048331476100762 0.161723073239262 -0.697777729065419
H13_0 H -0.086056974146506 0.489483182928529 -1.064652705944793
H14_0 H -0.093780035418222 0.092822536282754 -1.101618926764670
H11_0 H -0.018870506649601 0.355956389525478 -0.943309000961265
H12_0 H -0.032305443182919 -0.027020337284794 -0.918491027340757
H2_1 H -0.132587360004670 -0.106685085158832 -0.907097305314688
N2_1 N -0.153648605967681 -0.267870485190664 -0.943197218473148
C4_1 C -0.167704578970490 -0.278835096498540 -1.102539558730771
C6_1 C -0.192042519408768 -0.171234660967058 -0.934686600115561
C5_1 C -0.208901622288568 -0.281793296710561 -1.090068665438707
H9_1 H -0.161196590677025 -0.070678975157345 -1.154761349582328
H10_1 H -0.158026839489342 -0.475789123393299 -1.153086644868223
H13_1 H -0.194595202439544 0.077384516400101 -0.923815709280180
H14_1 H -0.201988654606611 -0.283459800188898 -0.850200101174507
H11_1 H -0.229367092863010 -0.132673651427392 -1.162167157339971
H12_1 H -0.220735347261278 -0.512213583779079 -1.095162657630550
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            332
# Energy:          -5877.0128416 kJ/mol
# Relative energy: 3.2596130 kJ/mol
# Density:         0.9933817583 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_332
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 17.167638181993205
_cell_length_b 5.288081685779736
_cell_length_c 16.866140425861925
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 85.793940348737692
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.396995731895227 0.512977617047094 -0.062216569715061
C4_0 C 0.325148764157075 0.605843162746828 -0.097068263122633
C6_0 C 0.396215710519626 0.283464629806300 -0.113442280580078
H2_0 H 0.446649649242788 0.623289528971191 -0.072182398253635
C5_0 C 0.309080490795604 0.333352131539747 -0.124770887560929
H9_0 H 0.281930283020470 0.695106507846546 -0.054589061155759
H10_0 H 0.337172407030154 0.735608487356449 -0.147736650430489
H13_0 H 0.412118461254833 0.106248732115492 -0.084772651774255
H14_0 H 0.432757917248316 0.303267315430761 -0.169683900282080
H11_0 H 0.270277400309989 0.229196852894340 -0.081787355017409
H12_0 H 0.289124376002243 0.308584406742499 -0.184421836585065
H2_1 H 0.420566946228163 0.374875591458238 0.042911232640803
N2_1 N 0.441182845729445 0.268352593648123 0.088497892669132
C4_1 C 0.408591070881100 0.006809065366830 0.093585553559836
C6_1 C 0.403900269590448 0.325689630319341 0.169106242352243
C5_1 C 0.394106668982305 0.038962646402883 0.184531630856975
H9_1 H 0.448964698710148 -0.142088825905232 0.071287668205882
H10_1 H 0.353729531977564 -0.013711193664547 0.064090747432786
H13_1 H 0.440939732235274 0.431757720468926 0.207925272815725
H14_1 H 0.347461364245224 0.424778833994350 0.167906477077814
H11_1 H 0.441530910428317 -0.039511203808752 0.216980398758234
H12_1 H 0.338119628482857 -0.026547958959268 0.212311608259938
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            333
# Energy:          -5877.0049117 kJ/mol
# Relative energy: 3.2675429 kJ/mol
# Density:         1.023106287 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_333
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 17.631132918917352
_cell_length_b 4.378178356074217
_cell_length_c 19.207680567059143
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.192260184128659 0.471831014995455 0.269870773196313
C4_0 C -0.164427123708769 0.480245895456427 0.343289482700559
C6_0 C -0.114856936528635 0.554662237686442 0.245059736565655
H2_0 H -0.233843846535228 0.632970122697858 0.259863877191015
C5_0 C -0.082202478701128 0.455062878212079 0.316207484652727
H9_0 H -0.175084615321744 0.700995034465131 0.369012894636990
H10_0 H -0.185922246987756 0.297626021923716 0.377167002581041
H13_0 H -0.107826249127114 0.801747152503512 0.235776970790091
H14_0 H -0.095699431815398 0.430293370239309 0.198598146930819
H11_0 H -0.039399167431500 0.602172143201251 0.340271293907634
H12_0 H -0.061528330874083 0.218861965309059 0.315508810556128
H14_1 H -0.177778124355841 0.175969042245130 0.122739116222075
C6_1 C -0.165189754316758 -0.030830559058181 0.092144928941895
N2_1 N -0.192067983364475 -0.015144235696183 0.018530958460639
C5_1 C -0.082432918888644 -0.038989486090450 0.065835381782319
H13_1 H -0.185797084008366 -0.229703817113013 0.121376820805121
C4_1 C -0.114562532842726 0.076021573671160 -0.004336628242023
H2_1 H -0.233760699332087 0.146879007303827 0.009877353955525
H11_1 H -0.059658878260866 -0.271474420088388 0.062482434114917
H12_1 H -0.041272529398120 0.107214120526526 0.092464920327845
H9_1 H -0.094579226169726 -0.037225068072327 -0.051959964220452
H10_1 H -0.108043798054949 0.324919176069640 -0.010842490844198
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            334
# Energy:          -5877.0015841 kJ/mol
# Relative energy: 3.2708705 kJ/mol
# Density:         1.020608782 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_334
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 7.626371546132874
_cell_length_b 5.287317848419564
_cell_length_c 18.454910421344096
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.973896543778011
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.292547837145784 0.186226568013647 0.956719500543547
C4_0 C -0.253296200570190 0.462371482280442 0.959930353929346
C6_0 C -0.141450381177179 0.147595471150044 0.909846450785818
H2_0 H -0.285469700015049 0.093620254484338 1.006027541463342
C5_0 C -0.147417527885356 0.432655980225039 0.891300248284908
H9_0 H -0.368745757678493 0.586520119219399 0.957270341343857
H10_0 H -0.168529615188093 0.517521801144314 1.007509919649547
H13_0 H -0.165658322568435 0.012649384726175 0.865216136711684
H14_0 H -0.018239959704785 0.094355586210040 0.939934936357253
H11_0 H -0.226938145510366 0.470955651049730 0.841311603723426
H12_0 H -0.022634376470583 0.534225964980791 0.889816050974449
H2_1 H -0.528958517907659 0.095299089730716 0.912386476481728
N2_1 N -0.646391891606588 0.018098277446789 0.891842116913803
C4_1 C -0.625751969476394 -0.232313706501319 0.856179826202129
C6_1 C -0.716838606707345 0.125497217052074 0.821585864550501
C5_1 C -0.754965473778553 -0.145656592201969 0.793950758950047
H9_1 H -0.662312073924913 -0.396036214651425 0.888718493101606
H10_1 H -0.492629456336933 -0.264908026202431 0.837358343563989
H13_1 H -0.828738841973969 0.254513397041428 0.825532458925543
H14_1 H -0.615800750126994 0.220379628648986 0.790466824654739
H11_1 H -0.890261883811271 -0.204515552452073 0.802006064337865
H12_1 H -0.721804425013528 -0.190911802827287 0.738457123899037
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            335
# Energy:          -5876.9975524 kJ/mol
# Relative energy: 3.2749022 kJ/mol
# Density:         1.01642188 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_335
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 17.580254596285169
_cell_length_b 4.411934949937659
_cell_length_c 19.241595533460544
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.807276528396268 0.220708116073795 0.895423761817875
C4_0 C -0.885029734937074 0.300083713943215 0.870515242091956
C6_0 C -0.835428252265397 0.226977276106528 0.968645636271292
H2_0 H -0.765910192515199 0.382296851618672 0.885589468734097
C5_0 C -0.917722761569903 0.198811482872533 0.941370721584090
H9_0 H -0.892688982666617 0.545141185938149 0.861422143721088
H10_0 H -0.903784559591075 0.176693042975918 0.823973924533082
H13_0 H -0.825409171950111 0.446135001719722 0.994516370467521
H14_0 H -0.813492262743977 0.046204645669450 1.002386254314262
H11_0 H -0.961093438805703 0.342764241390092 0.965376334869188
H12_0 H -0.938009617249626 -0.036126362275892 0.940592243025314
H14_1 H -0.823514910426521 -0.070694409608432 0.747803900409140
C6_1 C -0.834989699476069 -0.278097456871278 0.717658091131620
N2_1 N -0.807587859825090 -0.263255345032203 0.644307854026226
C5_1 C -0.917745402440031 -0.293067831642700 0.690906523848537
H13_1 H -0.813626131498511 -0.472677272764561 0.747398718882762
C4_1 C -0.885512078754307 -0.178300362959638 0.620914969008530
H2_1 H -0.766270741808615 -0.100346700504081 0.635673567621798
H11_1 H -0.939376350125327 -0.525678584067718 0.687653718517500
H12_1 H -0.959960781054915 -0.150671242427006 0.717026992981570
H9_1 H -0.904763412547320 -0.292975505514143 0.573395169868927
H10_1 H -0.893045487003662 0.068177060294333 0.614162764180930
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            336
# Energy:          -5876.9861845 kJ/mol
# Relative energy: 3.2862701 kJ/mol
# Density:         1.011577113 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_336
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 17.565830813433390
_cell_length_b 4.410488512398782
_cell_length_c 9.677985479005743
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.692726086461074 0.765537969004965 0.208941670193386
C4_0 C 0.664444478014804 0.759122487985419 0.063490774685162
C6_0 C 0.614651517342128 0.691798267354580 0.258885076072881
H2_0 H 0.733658778338768 0.602197033439883 0.228817502770131
C5_0 C 0.582237848954614 0.793430791199708 0.117794610415740
H9_0 H 0.687089836925298 0.937802936267384 -0.004063105612103
H10_0 H 0.673532393360820 0.538601242458781 0.012599624583516
H13_0 H 0.596453741879035 0.817607220559398 0.351095304737526
H14_0 H 0.605990564020057 0.447387801571534 0.277574447602722
H11_0 H 0.562935814507393 1.029790767193381 0.118769547851906
H12_0 H 0.538191025450993 0.651722452387055 0.070585646949010
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            337
# Energy:          -5876.9854389 kJ/mol
# Relative energy: 3.2870157 kJ/mol
# Density:         1.022566549 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_337
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 9.601872986027056
_cell_length_b 70.402998147203604
_cell_length_c 4.388950171647226
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.289520349552209 0.326931860486906 -0.899485879302503
C4_0 C -0.241995491107536 0.346350204550037 -0.985205097023916
C6_0 C -0.436685136905460 0.333765721834833 -0.892886178117491
H2_0 H -0.270883433083863 0.316559988607668 -1.061688085304310
C5_0 C -0.383377723337288 0.354446616245833 -0.877854326394917
H9_0 H -0.147742496301025 0.351247240794291 -0.866733551463965
H10_0 H -0.226120743235300 0.348081026275147 -1.232564938105694
H13_0 H -0.498225349805319 0.328509065683373 -0.699704612706344
H14_0 H -0.494857380740632 0.330788661299185 -1.104000009124404
H11_0 H -0.379645240925355 0.359974450845335 -0.644539908918895
H12_0 H -0.434256195923341 0.364922683147599 -1.024787118619679
H2_1 H -0.271749735415715 0.308385335654982 -0.562351824864243
N2_1 N -0.288996223876276 0.298043044986428 -0.398974596943797
C4_1 C -0.241932799673330 0.278592647010540 -0.484093624431980
C6_1 C -0.436008368816956 0.291201947775675 -0.384893719748570
C5_1 C -0.382441972132696 0.270533010005680 -0.370487936305744
H9_1 H -0.227663782912386 0.276713578363752 -0.731651806715657
H10_1 H -0.146977545230594 0.273781372215224 -0.367640905977700
H13_1 H -0.496367138232156 0.294111707519725 -0.593325772938487
H14_1 H -0.495627025828754 0.296506380121083 -0.189164232916950
H11_1 H -0.434539130230709 0.260032229234349 -0.514793252376474
H12_1 H -0.376427087231874 0.265070197194469 -0.136950753298281
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            338
# Energy:          -5876.9727777 kJ/mol
# Relative energy: 3.2996769 kJ/mol
# Density:         1.014095954 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_338
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b a 2'
_symmetry_Int_Tables_number 32
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
_cell_length_a 17.530736732423712
_cell_length_b 9.599987081875549
_cell_length_c 4.444157945576294
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.692985740922775 0.458390097523810 0.289656969028636
C4_0 C -0.665156970206849 0.311448191511187 0.287694316549596
C6_0 C -0.614159679841068 0.507960144474475 0.225453361683403
H2_0 H -0.733086540634447 0.479999528765702 0.125089395291185
C5_0 C -0.582859835399089 0.365402086476509 0.330097632437893
H9_0 H -0.689285685260637 0.245020622945933 0.464813108048719
H10_0 H -0.673086033115972 0.258440112219898 0.069908510983868
H13_0 H -0.596622664393554 0.600809024001378 0.352385136635911
H14_0 H -0.603532696305138 0.526824056594491 -0.015900016842697
H11_0 H -0.565235307935283 0.366443510726359 0.566796443530855
H12_0 H -0.537963892644762 0.317230138090966 0.194262806724828
H2_1 H -0.765776934740053 0.472794849110430 0.626992440635222
N2_1 N -0.807111703635160 0.459227104698249 0.790994076670756
C4_1 C -0.885073632289308 0.505506056953063 0.702697298473267
C6_1 C -0.835031273745906 0.312947762232863 0.819938882089672
C5_1 C -0.917988299268237 0.367217040064597 0.825102413930694
H9_1 H -0.904213557155389 0.602387556669625 0.810555936970693
H10_1 H -0.892430356007058 0.516184179003047 0.457281564645612
H13_1 H -0.814456848864089 0.257945833691540 1.020796206351058
H14_1 H -0.822810050366833 0.247538587523163 0.621915896468094
H11_1 H -0.940868437064765 0.377312333797145 1.053633628083975
H12_1 H -0.959681351040287 0.312787099002940 0.684443317008762
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            339
# Energy:          -5876.9501293 kJ/mol
# Relative energy: 3.3223253 kJ/mol
# Density:         1.0109658 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_339
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P -4'
_symmetry_Int_Tables_number 81
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
_cell_length_a 8.412660669381905
_cell_length_b 8.412660669381905
_cell_length_c 5.300369530863917
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.380367416719292 0.289674882130460 0.584671952826505
C4_0 C -0.312660313348232 0.274618265197436 0.843584675898691
C6_0 C -0.299007491532813 0.139717047139513 0.508094288517983
H2_0 H -0.341328195991738 0.391200942669265 0.492965704230932
C5_0 C -0.273025951019295 0.098575658945175 0.789391892528149
H9_0 H -0.204936848210608 0.347068435304198 0.871810417957163
H10_0 H -0.396156472177168 0.300650154582154 0.997292324643371
H13_0 H -0.186594978375046 0.159540688434478 0.406342443892517
H14_0 H -0.372790210067873 0.057819057523005 0.396782357655819
H11_0 H -0.154881814828930 0.056680000514485 0.844803589902423
H12_0 H -0.362605126486454 0.016107164387464 0.862569624697715
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            340
# Energy:          -5876.9264269 kJ/mol
# Relative energy: 3.3460276 kJ/mol
# Density:         0.9916107713 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_340
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 16.513083203950714
_cell_length_b 5.271842595653118
_cell_length_c 17.963388770790676
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.972132751480657
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.420308976529812 0.485743777979290 0.609404736174167
C4_0 C -0.429157362542722 0.712156358676018 0.656592759132306
C6_0 C -0.358207887696877 0.379483896957847 0.673645536511454
H2_0 H -0.473754725089664 0.380689197725743 0.590557930813875
C5_0 C -0.343329697835577 0.650362907683709 0.706438276683978
H9_0 H -0.437550488758126 0.893215263676912 0.625761180983789
H10_0 H -0.478933898088686 0.692458446102017 0.688962861921609
H13_0 H -0.306306314852387 0.278438631447677 0.657450378136017
H14_0 H -0.385526263436573 0.255417607697845 0.711516877860887
H11_0 H -0.293252678547842 0.747262008029975 0.686220642680696
H12_0 H -0.334739342191666 0.674459989273092 0.768048748902118
H2_1 H -0.409703900430003 0.632463584448225 0.509411770452953
N2_1 N -0.414964209772120 0.739824825197143 0.460324932527191
C4_1 C -0.383423939122217 1.004323561152215 0.474123433998956
C6_1 C -0.351148642881219 0.687010335314492 0.414654188650199
C5_1 C -0.337807084686765 0.975556199123807 0.407665775453757
H9_1 H -0.340198561358553 1.027925692515939 0.529407645596859
H10_1 H -0.431532553487231 1.150354933219564 0.469548769951160
H13_1 H -0.295813670179991 0.589681031934257 0.446979547933065
H14_1 H -0.373964564506568 0.580683944566003 0.361828838132320
H11_1 H -0.273859171140567 1.043392497732481 0.416829901026889
H12_1 H -0.373221366404160 1.053484328309673 0.354189983619631
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            341
# Energy:          -5876.9186489 kJ/mol
# Relative energy: 3.3538057 kJ/mol
# Density:         1.030131846 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_341
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a 4.379685249705941
_cell_length_b 35.292925800322706
_cell_length_c 5.305281477130221
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 116.122106483956671
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.841142205186589 -0.404392282576453 -0.162484853520238
C4_0 C -0.888967798929830 -0.442868607935894 -0.069804380694595
C6_0 C -0.988329256370595 -0.417913113984835 -0.459403721479798
H2_0 H -0.981384215195604 -0.383266010202207 -0.126980772951840
C5_0 C -0.929076359637808 -0.459255120786157 -0.352931847170888
H9_0 H -0.674847520314069 -0.453148128294828 0.122267359023790
H10_0 H -1.123990948616414 -0.445419751254644 -0.043086881899695
H13_0 H -0.852368641939718 -0.408112244293844 -0.578516297059934
H14_0 H -1.259925146099830 -0.411124851844555 -0.581565679257242
H11_0 H -0.691835610239210 -0.471150477297471 -0.340836174657917
H12_0 H -1.135303542536984 -0.479557407092579 -0.459231109337366
H2_1 H -0.483239730432036 -0.367320194523453 -0.129990431128273
N2_1 N -0.340981673777838 -0.346220491859283 -0.163208126486915
C4_1 C -0.479456409884677 -0.333109800676107 -0.460769727876504
C6_1 C -0.394167016846003 -0.307629320754576 -0.075401721517613
C5_1 C -0.427987820359612 -0.291603317493262 -0.357881958212825
H9_1 H -0.335056566194760 -0.342837583551889 -0.573151492437834
H10_1 H -0.749109869400899 -0.340296237431218 -0.588605061543845
H13_1 H -0.183130955689671 -0.297084969193595 0.117721096134572
H14_1 H -0.631856046401181 -0.305082523711887 -0.052826289614274
H11_1 H -0.190487069014924 -0.279306481991275 -0.342387340141174
H12_1 H -0.636311760331747 -0.271774536754070 -0.469391047969590
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            342
# Energy:          -5876.8756763 kJ/mol
# Relative energy: 3.3967783 kJ/mol
# Density:         1.017503894 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_342
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 70.234868795569355
_cell_length_b 9.555021022720139
_cell_length_c 4.443025857392287
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.201838829127617 -0.209342325577092 -0.102515874640081
C4_0 C -0.221410695942637 -0.257252275828020 -0.180285983019678
C6_0 C -0.208779356769309 -0.061874366614787 -0.086414765555721
H2_0 H -0.191654159915697 -0.226442083479487 -0.266978337426168
C5_0 C -0.229425755186541 -0.116566636532831 -0.064102459591971
H9_0 H -0.223631763893145 -0.271108125435130 -0.424295878411238
H10_0 H -0.226013835837347 -0.353102051210842 -0.064661611597910
H13_0 H -0.206236959324923 -0.001350302019645 -0.293721028119980
H14_0 H -0.203200605132105 -0.001525178812885 0.104429055329337
H11_0 H -0.240224836980654 -0.064517141345521 -0.201958664187673
H12_0 H -0.234508965175294 -0.123190882182223 0.168765485786860
H2_1 H -0.183395965293869 -0.226413725130129 0.233083130615748
N2_1 N -0.173250659863208 -0.207954954724887 0.397482065367454
C4_1 C -0.153601480944405 -0.254491705356526 0.320621483868446
C6_1 C -0.166519096698353 -0.059902744254079 0.411259844883481
C5_1 C -0.145808184137201 -0.112981280709553 0.436381526725888
H9_1 H -0.148895188997177 -0.350117666809392 0.436394753147968
H10_1 H -0.151332809587960 -0.268274391692999 0.076711142485039
H13_1 H -0.172241863154481 0.000942451417375 0.600317744205875
H14_1 H -0.169059866049265 -0.000534410521306 0.202398594163353
H11_1 H -0.140820136916263 -0.118429458072650 0.669904245892682
H12_1 H -0.135025410662502 -0.060338584163924 0.299461930078290
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            343
# Energy:          -5876.8693664 kJ/mol
# Relative energy: 3.4030882 kJ/mol
# Density:         1.016296252 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_343
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 17.645413314382925
_cell_length_b 4.403592331765446
_cell_length_c 19.209235508467081
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.307240957419691 0.777352206813112 0.854485549451086
C4_0 C -0.335171150557998 0.769764126456607 0.781105029904004
C6_0 C -0.384658937841434 0.696804968647713 0.879371708635157
H2_0 H -0.265902900307603 0.616108159750391 0.864446782556833
C5_0 C -0.417241527967634 0.796998194379282 0.808295478501079
H9_0 H -0.313433017371261 0.950752482575204 0.747212534093378
H10_0 H -0.324943846938828 0.550011841886286 0.755355776339287
H13_0 H -0.403541816277577 0.820556156049291 0.925917072476986
H14_0 H -0.392055539691655 0.451310999269960 0.888620974781175
H11_0 H -0.437512151803164 1.032359592054742 0.809036738285135
H12_0 H -0.460284081901822 0.651975631419953 0.784257505139991
H14_1 H -0.322974530009475 1.080413559069845 1.001751149820366
C6_1 C -0.334681767663301 1.286928186365348 1.032326686505818
N2_1 N -0.307537008950356 1.270086994133121 1.105827819914039
C5_1 C -0.417194051551794 1.299787060509032 1.058998890066452
H13_1 H -0.313535400052640 1.483305193734161 1.002953693045211
C4_1 C -0.385141599834629 1.183110801037903 1.128971100770815
H2_1 H -0.266243701346788 1.107302905134038 1.114375251962320
H11_1 H -0.439207948985800 1.531997115284008 1.062423251022746
H12_1 H -0.459011186518183 1.157083744621411 1.032505210291025
H9_1 H -0.404534462181556 1.296106781719147 1.176739168341617
H10_1 H -0.392419483452459 0.935911499046018 1.135353484890684
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            344
# Energy:          -5876.8556190 kJ/mol
# Relative energy: 3.4168356 kJ/mol
# Density:         1.003763002 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_344
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 17.573437874711018
_cell_length_b 4.456895405425103
_cell_length_c 19.295186958043590
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.692939530690823 0.482395052303764 0.270315983073922
C4_0 C -0.665305523717382 0.467350802495398 0.343395225360498
C6_0 C -0.614862524141992 0.563917734796145 0.246791944697472
H2_0 H -0.733952182068634 0.645034075682289 0.261757983261511
C5_0 C -0.582678913142267 0.448678200480498 0.316458465705198
H9_0 H -0.676087032912421 0.673708915935980 0.373302702284848
H10_0 H -0.687106614059281 0.276162629390789 0.373287377905552
H13_0 H -0.606796450369391 0.807741860520158 0.240183520411235
H14_0 H -0.596003938246793 0.450280955185449 0.199285528254357
H11_0 H -0.539918403519505 0.587573354046719 0.342395879264891
H12_0 H -0.561618359242621 0.217637184507357 0.313239527725721
H10_1 H -0.687078388511569 0.198652769058677 0.128808848874993
C4_1 C -0.664592247228833 0.022189557555425 0.094754283089430
N2_1 N -0.693604932927201 0.027589069682603 0.022019779785327
C5_1 C -0.582742460931672 0.057099884382362 0.066768256783059
H9_1 H -0.673200315956558 -0.196104155640328 0.120391641286987
C6_1 C -0.615799056823302 -0.045262305630355 -0.003597708308471
H2_1 H -0.734461069848006 -0.134891126628992 0.012430776777527
H11_1 H -0.538264576096414 -0.081732540912104 0.090199252955971
H12_1 H -0.563768150637962 0.291378129266217 0.065878451422721
H13_1 H -0.607082016732695 -0.287197085319557 -0.012812923767296
H14_1 H -0.598157850618129 0.078198277818105 -0.050200461339232
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            345
# Energy:          -5876.8437863 kJ/mol
# Relative energy: 3.4286683 kJ/mol
# Density:         1.000535955 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_345
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 9.931096628082614
_cell_length_b 10.262323669846573
_cell_length_c 14.876259030825056
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.072870286545864 0.217738994625604 0.882751280464142
C4_0 C 0.137100029602685 0.140212412768181 0.955367160913593
C6_0 C 0.119908946292366 0.339333049151422 0.926699222966976
H2_0 H -0.029041618658943 0.205183092576715 0.872560350872899
C5_0 C 0.229387160912321 0.258217595488740 0.975213113783162
H9_0 H 0.068664674926876 0.119660263255251 1.012152419529282
H10_0 H 0.183570912003641 0.048346904191761 0.933698969690173
H13_0 H 0.046595923364196 0.380456010290872 0.974857329002933
H14_0 H 0.151603738150059 0.416873955654837 0.880361874773392
H11_0 H 0.253386292067346 0.281459797713991 1.045189689432823
H12_0 H 0.322655218429160 0.253761036779995 0.935746210864517
H2_1 H 0.145378746471156 0.171635749966100 0.763175738853028
N2_1 N 0.186265810738420 0.131505179779250 0.705317675673910
C4_1 C 0.175538488605470 -0.013384045554173 0.702675909756147
C6_1 C 0.335693149764538 0.120649092702075 0.708516683199344
C5_1 C 0.325018908371008 -0.021129015382752 0.674510030732217
H9_1 H 0.099809145590788 -0.051517916601143 0.655602193681080
H10_1 H 0.157106913918054 -0.057404304882383 0.769210572246859
H13_1 H 0.390198067954989 0.191266803930290 0.666433187607162
H14_1 H 0.376299096876862 0.126599681780981 0.777437481489039
H11_1 H 0.337324429025703 -0.028498945514265 0.601513726182282
H12_1 H 0.387378622630799 -0.095094458019590 0.707103051438000
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            346
# Energy:          -5876.8089875 kJ/mol
# Relative energy: 3.4634671 kJ/mol
# Density:         1.013190014 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_346
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a 8.144291364830936
_cell_length_b 5.333029236104335
_cell_length_c 17.423421648483764
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 98.425090262796076
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.628908581223198 0.112005228847529 0.150716105947211
C4_0 C -0.664986477595550 -0.161960520593848 0.150746422447151
C6_0 C -0.714566359526798 0.130021644915826 0.069259925201409
H2_0 H -0.681579323574611 0.209774967183754 0.192057552946405
C5_0 C -0.696364237572939 -0.157044443857459 0.061171909801165
H9_0 H -0.563662191835298 -0.279718750226854 0.179427976229071
H10_0 H -0.778779708939946 -0.206829769405494 0.175231781311172
H13_0 H -0.652498840232710 0.251126056169455 0.031294356755054
H14_0 H -0.845581973169610 0.187830098739383 0.064682517987946
H11_0 H -0.586121496749565 -0.209015735223588 0.035436475894902
H12_0 H -0.803652333202355 -0.261179486966801 0.032312449617416
H2_1 H -0.389553433223601 0.205761113196850 0.177359594681598
N2_1 N -0.272259851841218 0.281046855418310 0.193888826432634
C4_1 C -0.251304460509489 0.530669500785368 0.158018551873182
C6_1 C -0.140591843783119 0.175101778168531 0.152024964315778
C5_1 C -0.082577443730919 0.444297358660042 0.136988697438795
H9_1 H -0.343214635368569 0.566778609533026 0.106084767479807
H10_1 H -0.251696572745229 0.690977425120956 0.197504189658500
H13_1 H -0.190475406576091 0.075255651497387 0.098248816690790
H14_1 H -0.050754043646340 0.052451614675853 0.187151986362109
H11_1 H -0.056476635986648 0.489359331095834 0.078647953972459
H12_1 H 0.023080736023630 0.501634942982056 0.179649734118424
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            347
# Energy:          -5876.6726368 kJ/mol
# Relative energy: 3.5998178 kJ/mol
# Density:         0.985506663 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_347
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.912585122600211
_cell_length_b 8.734386656382862
_cell_length_c 10.124786959706260
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 61.397206583883253
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.712592635362004 0.880036875735581 0.081321028182767
C4_0 C -0.817092917990049 0.749502787885968 0.158836116152759
C6_0 C -0.842646843547827 0.965773024137874 0.081949216109389
H2_0 H -0.619293601918794 0.859978097278856 -0.023334773191158
C5_0 C -0.955258836249899 0.859552808635906 0.209160515185058
H9_0 H -0.816773651345112 0.660458112168012 0.081267107635800
H10_0 H -0.798890822502109 0.694108890104881 0.246522370498524
H13_0 H -0.851083657012523 0.951006661236935 -0.022206990952309
H14_0 H -0.845219322322020 1.088742354884196 0.105643739349843
H11_0 H -1.056077862407484 0.818182328904420 0.202757324947226
H12_0 H -0.991260718877820 0.907777092817562 0.321095467885649
H2_1 H -0.612476273907540 1.009827247468594 0.171808665612668
N2_1 N -0.573514509446426 1.091119701421911 0.220162747718751
C4_1 C -0.527566275399128 1.027812617012541 0.329741918485572
C6_1 C -0.701048667257524 1.176955976919873 0.344164641867132
C5_1 C -0.622561951952310 1.154425367069114 0.442815213149480
H9_1 H -0.403115031107329 1.027252364841555 0.289523667448317
H10_1 H -0.571846107477806 0.911602532968757 0.369177066201131
H13_1 H -0.716272451650618 1.294822790557106 0.315790414481233
H14_1 H -0.812678394475964 1.117045881491030 0.389985382248975
H11_1 H -0.552776912479507 1.252924869545416 0.439541906286545
H12_1 H -0.695294073118896 1.120352806606310 0.559949612485284
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            348
# Energy:          -5876.6483085 kJ/mol
# Relative energy: 3.6241461 kJ/mol
# Density:         1.013850846 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_348
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2'
_symmetry_Int_Tables_number 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/2,y+1/2,-z
4 x+1/2,-y+1/2,-z
_cell_length_a 8.059741687207529
_cell_length_b 17.359185858380496
_cell_length_c 5.347056929771803
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.903362993212497 0.900954658343832 0.610962038507812
C4_0 C 0.863373234732548 0.900100981374737 0.338935411782414
C6_0 C 0.850611271881524 0.818951765755577 0.631419109041815
H2_0 H 0.835154520083950 0.940947872292730 0.710026373067366
C5_0 C 0.868001271265131 0.811175109487387 0.344495295417767
H9_0 H 0.738151229337854 0.922126302595941 0.297764539981666
H10_0 H 0.952759926024700 0.930147591956697 0.218613366182500
H13_0 H 0.721204749733860 0.811757006927220 0.693913394038773
H14_0 H 0.930898654562146 0.782895144804078 0.749322461144351
H11_0 H 0.770255854494939 0.780293356796852 0.243872885272207
H12_0 H 0.989246307714554 0.788147184181555 0.289281530993542
H2_1 H 1.133498688000964 0.929471258484320 0.704814074991397
N2_1 N 1.247356357447848 0.945611081380114 0.778736581603759
C4_1 C 1.392155784341812 0.903304392242626 0.671615684455634
C6_1 C 1.280888962092280 0.910151204030066 1.027653065752653
C5_1 C 1.457409024659936 0.888988568997761 0.939291578635434
H9_1 H 1.357080261995126 0.849695092395434 0.574521234719117
H10_1 H 1.471328059249298 0.937495276095902 0.546601196320208
H13_1 H 1.204427049863534 0.858662658412685 1.065000321572336
H14_1 H 1.268911333435610 0.949463573544215 1.187446395837120
H11_1 H 1.502680115238532 0.831196215997753 0.984736145833918
H12_1 H 1.550877899196972 0.931611014521306 0.993356953225972
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            349
# Energy:          -5876.6464169 kJ/mol
# Relative energy: 3.6260377 kJ/mol
# Density:         0.9394356196 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_349
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 17.462503544402416
_cell_length_b 9.633080790535875
_cell_length_c 4.799551090077087
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.477695680649634 0.792143781073635 0.367206896183240
C4_0 C -0.549092773929483 0.876735763414871 0.376252121887784
C6_0 C -0.524530107832150 0.663480000653784 0.384752847915234
H2_0 H -0.444637377651896 0.799487060932158 0.187553593307294
C5_0 C -0.591399572844282 0.750446156508163 0.502080339404859
H9_0 H -0.545621633410794 0.972058321592994 0.500539916010823
H10_0 H -0.571192432083230 0.903932586583866 0.167654754746163
H13_0 H -0.500458102763778 0.580913196537515 0.516228535550047
H14_0 H -0.538437586526770 0.619222242099422 0.178562524847270
H11_0 H -0.591201012380867 0.752547606241531 0.730451279692429
H12_0 H -0.649183260894829 0.727523509039477 0.427048998460860
H2_1 H -0.410989536018605 0.791233574548548 0.688325099606731
N2_1 N -0.378733292591312 0.774370918005123 0.867368715065075
C4_1 C -0.302700546424063 0.843825198417813 0.879076575548929
C6_1 C -0.340867137861595 0.636235261784825 0.884822638168521
C5_1 C -0.267924156527906 0.708077407971113 0.996260690481317
H9_1 H -0.279486014636972 0.870618042735733 0.671853683884750
H10_1 H -0.300426484650172 0.937012217944759 1.011317681976434
H13_1 H -0.331688788767978 0.586971455833847 0.679647212890165
H14_1 H -0.369468554882146 0.561012954869894 1.022066351942442
H11_1 H -0.212656674508436 0.673893762506173 0.913699960372344
H12_1 H -0.265768926765024 0.707869691217203 1.224468241757289
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            350
# Energy:          -5876.6092618 kJ/mol
# Relative energy: 3.6631928 kJ/mol
# Density:         1.024023187 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_350
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 5.176023887507081
_cell_length_b 34.631492116877972
_cell_length_c 4.386669546642421
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 70.381401782266551
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.079381149275191 0.094628891588462 -0.238602937307738
C4_0 C 0.025577414467885 0.057878252474409 -0.414723294791253
C6_0 C -0.350754078415306 0.076079675452572 -0.069534974301026
H2_0 H -0.093109325791589 0.116679515782779 -0.392188787118112
C5_0 C -0.228424767497190 0.036008324194820 -0.192854378787619
H9_0 H 0.038870446275423 0.058635350390436 -0.670437424236804
H10_0 H 0.225602193474878 0.048673461535280 -0.403763125936534
H13_0 H -0.514891288092678 0.085213520034503 -0.161129411195781
H14_0 H -0.424797855676265 0.080221478255121 0.194014720337958
H11_0 H -0.340829905878906 0.018417653205495 -0.313781286033005
H12_0 H -0.186894806073117 0.018337921631106 -0.007335562094984
H2_1 H -0.073808878913587 0.134219372724023 0.097333194613183
N2_1 N -0.159392871061073 0.152146384421992 0.293757377108950
C4_1 C -0.455347183913486 0.161047191929129 0.359881240474649
C6_1 C -0.093188601949182 0.193976640465658 0.240641478301686
C5_1 C -0.397241069940223 0.203328091111730 0.428027987445334
H9_1 H -0.517317898735368 0.158517049301920 0.143411854671271
H10_1 H -0.599918944915812 0.144308393620241 0.556455456949859
H13_1 H -0.032509636371656 0.202657403683202 -0.016040113225419
H14_1 H 0.061657119770700 0.204564650104423 0.340829100189684
H11_1 H -0.494823849168716 0.226232799770116 0.333507467301695
H12_1 H -0.433814382595059 0.208379854358090 0.685758927486516
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            351
# Energy:          -5876.5737450 kJ/mol
# Relative energy: 3.6987096 kJ/mol
# Density:         0.9734321505 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_351
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.656609129814322
_cell_length_b 17.302146856684654
_cell_length_c 5.215769855583923
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.136058220423692
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.683137565659505 0.078748100173269 -0.002474720524442
C4_0 C -0.719489967892755 0.154854965898060 -0.125555514612790
C6_0 C -0.835131306529071 0.079815547816848 0.114168423966292
H2_0 H -0.668726325578551 0.033116636977724 -0.127508995037720
C5_0 C -0.845500518093958 0.167769624356557 0.065581335271426
H9_0 H -0.622016160299650 0.195762020025587 -0.119794295976966
H10_0 H -0.768813003645768 0.150133760477406 -0.325990906008685
H13_0 H -0.831917147720895 0.059433657672472 0.314199729300538
H14_0 H -0.926418076019022 0.047866915069938 -0.000008881742153
H11_0 H -0.802833042626708 0.201223046034972 0.234147456735740
H12_0 H -0.956812192700501 0.191379729085425 -0.010305006416420
H2_1 H -0.481303462704879 0.073868417006038 0.202668797568101
N2_1 N -0.370371709598072 0.068825920831206 0.290523831260634
C4_1 C -0.352899251260916 0.094493965388750 0.563588103448370
C6_1 C -0.260236519488470 0.130293042628949 0.221916069288394
C5_1 C -0.199322513621338 0.134642610211477 0.507512146308443
H9_1 H -0.350212688354772 0.047819515501293 0.705954855433346
H10_1 H -0.441706207779525 0.136886674202621 0.611236798297839
H13_1 H -0.178870346410169 0.113289397527700 0.080124259117631
H14_1 H -0.318275905651897 0.184424898107365 0.156400967237762
H11_1 H -0.098512940942380 0.097162921460779 0.549639422797211
H12_1 H -0.175771239482981 0.191882580847757 0.590909866083182
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            352
# Energy:          -5876.5700723 kJ/mol
# Relative energy: 3.7023823 kJ/mol
# Density:         1.004537793 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_352
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 4.433616118840883
_cell_length_b 9.568218183728877
_cell_length_c 35.597041880501521
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.484521414450795 0.754672590967585 0.850278493527725
C4_0 C 0.488599093958709 0.903749876767689 0.837814685756449
C6_0 C 0.560933626836174 0.710102663296524 0.811273802614978
H2_0 H 0.646250263732649 0.732426715389069 0.870368281805564
C5_0 C 0.454670375534284 0.854226253900632 0.796781166195396
H9_0 H 0.310086116119349 0.970079219174152 0.849625082824821
H10_0 H 0.707393500680690 0.955192352681759 0.842757034281659
H13_0 H 0.439840927067900 0.617033396043516 0.801270175406753
H14_0 H 0.804932778152093 0.693974923236959 0.806959714229741
H11_0 H 0.218614657993121 0.852441203115402 0.787648174968091
H12_0 H 0.592123130925406 0.906189705067383 0.775403134908779
H2_1 H 0.144571769619731 0.731046964510744 0.886704703100721
N2_1 N -0.015139126056657 0.750907072651195 0.907231422211683
C4_1 C -0.005663051368990 0.898236252688735 0.921095226063961
C6_1 C 0.067653564036179 0.701202124340967 0.945569283706430
C5_1 C -0.031740177059919 0.843750405430376 0.961778496984709
H9_1 H 0.213065270527368 0.949258759176833 0.915906468300103
H10_1 H -0.185113723139744 0.966699432275649 0.910433014518290
H13_1 H 0.311899204686391 0.683392843349208 0.948938736938462
H14_1 H -0.053353952450442 0.607391813069006 0.955109642652333
H11_1 H 0.112386195964775 0.891957542967203 0.983114082587451
H12_1 H -0.265382660581810 0.842326901893458 0.971842079379796
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            353
# Energy:          -5876.5510506 kJ/mol
# Relative energy: 3.7214040 kJ/mol
# Density:         0.976471592 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_353
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 4_1/a'
_symmetry_Int_Tables_number 88
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -y,x+1/2,z+1/4
4 y+1/2,-x,z+3/4
5 -x,-y+1/2,-z+1/4
6 x+1/2,y,-z+3/4
7 y,-x,-z
8 -y+1/2,x+1/2,-z+1/2
9 x+1/2,y+1/2,z+1/2
10 -x,-y,z
11 -y+1/2,x,z+3/4
12 y,-x+1/2,z+1/4
13 -x+1/2,-y,-z+3/4
14 x,y+1/2,-z+1/4
15 y+1/2,-x+1/2,-z+1/2
16 -y,x,-z
_cell_length_a 17.279255337484582
_cell_length_b 17.279255337484582
_cell_length_c 10.406140502568029
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.195824451850352 0.569921920891705 -1.476676336591945
C4_0 C -0.144269368187476 0.636541125837752 -1.508210968460810
C6_0 C -0.166877649459603 0.570892176009551 -1.342032484655085
H2_0 H -0.182373303891806 0.519666204576152 -1.526806411269167
C5_0 C -0.136910255944564 0.654170462401880 -1.363124880605193
H9_0 H -0.088616723729001 0.618859225360228 -1.550942390285110
H10_0 H -0.170158271704994 0.680962400532430 -1.570313459397525
H13_0 H -0.119167496746913 0.529498940451876 -1.325001971715838
H14_0 H -0.211381042244875 0.561934598606618 -1.268057903504514
H11_0 H -0.079421330652732 0.668480775676634 -1.326012262450527
H12_0 H -0.178466005681895 0.697934112571301 -1.330791266954699
H2_1 H -0.301387251004148 0.577825931462764 -1.560815840492140
N2_1 N -0.341203777947145 0.576980668562915 -1.635025495686367
C4_1 C -0.333361940481872 0.641085973394271 -1.729645443995299
C6_1 C -0.421514366570274 0.602549972543090 -1.605551528604692
C5_1 C -0.422566947614154 0.647552239142667 -1.733854903051706
H9_1 H -0.306152217579323 0.693442554334531 -1.689014921435219
H10_1 H -0.302976381770121 0.625704478329726 -1.818884301260129
H13_1 H -0.425725424355661 0.641420618365074 -1.521887824265562
H14_1 H -0.463496748376609 0.555344451029659 -1.593418976399744
H11_1 H -0.448111578846912 0.705456144926842 -1.733539903596342
H12_1 H -0.447685589026166 0.613614374861394 -1.812455549914982
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            354
# Energy:          -5876.5507514 kJ/mol
# Relative energy: 3.7217031 kJ/mol
# Density:         1.028523835 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_354
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 5.280236251672116
_cell_length_b 8.143933371679331
_cell_length_c 34.297933602346845
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.089898840793424
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.338500989098999 0.139880604947618 -0.903150552334846
C4_0 C -0.583523483359420 0.213495135017702 -0.916405938129598
C6_0 C -0.235161732370263 0.159806013734977 -0.943302622541119
H2_0 H -0.242236232429893 0.207091948389785 -0.882324201606186
C5_0 C -0.508066170498883 0.177316708426519 -0.959028790224948
H9_0 H -0.753033832605441 0.152239763557215 -0.904997862284094
H10_0 H -0.600825565822952 0.345806659137898 -0.910382708237749
H13_0 H -0.120753457566879 0.056230118708109 -0.953901336930276
H14_0 H -0.124586712782898 0.273710630306878 -0.946922173018304
H11_0 H -0.585425222280441 0.060533474718521 -0.969584738489544
H12_0 H -0.543723374776971 0.272897106976483 -0.980765571802590
H2_1 H -0.493944415556942 -0.042500097878421 -0.869190319957528
N2_1 N -0.585719174090222 -0.111027928058146 -0.848170022583415
C4_1 C -0.477162379180109 -0.090630724432094 -0.808314771021710
C6_1 C -0.830824038485940 -0.040561406223083 -0.834159326806004
C5_1 C -0.748023093719859 -0.075668855969115 -0.791763686323325
H9_1 H -0.368235697959049 0.024139753251373 -0.804948369167802
H10_1 H -0.359261054285624 -0.193233380863674 -0.798103019357371
H13_1 H -0.853335623222622 0.091457283561530 -0.840164894714223
H14_1 H -0.999916962602606 -0.104221753012680 -0.845023196007454
H11_1 H -0.782689100560506 0.019783313973025 -0.769951997529841
H12_1 H -0.821091407455451 -0.192988078924463 -0.780852840596688
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            355
# Energy:          -5876.5358029 kJ/mol
# Relative energy: 3.7366517 kJ/mol
# Density:         1.000941822 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_355
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -x,y+1/2,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 4.447216392989334
_cell_length_b 35.558143643871794
_cell_length_c 9.583699104313977
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.014293990491882 0.906998684108517 0.250618095333283
C4_0 C 0.070013980037908 0.945356207192650 0.201356678748587
C6_0 C -0.010051208754417 0.920914117079067 0.397734152565045
H2_0 H 0.145835781648013 0.886468412221937 0.232023732612517
C5_0 C -0.032336862077296 0.961655730188430 0.343084222761925
H9_0 H 0.313937549516696 0.948666434911033 0.184704562287484
H10_0 H -0.048370465072025 0.954913600970793 0.107078539094954
H13_0 H 0.205581404093350 0.915576583203390 0.450651526674764
H14_0 H -0.192240185893224 0.910391322654796 0.464527204249970
H11_0 H 0.111154682934936 0.982890502447112 0.392094420262415
H12_0 H -0.264608608823963 0.971941816957436 0.340316991530356
H2_1 H -0.352280582046374 0.870160517538210 0.230756967219186
N2_1 N -0.513860457775701 0.850183778352161 0.254128295205028
C4_1 C -0.504272892251035 0.837580574754101 0.402762999118491
C6_1 C -0.442537757327861 0.811074727632129 0.208627943988634
C5_1 C -0.544708822269913 0.796616363361569 0.353147579369253
H9_1 H -0.283159156904176 0.842091775255384 0.451895507095962
H10_1 H -0.677795359863911 0.849652360639112 0.470897221123917
H13_1 H -0.200181299278132 0.806441269560058 0.190798004652079
H14_1 H -0.567227561956737 0.801281553739310 0.116522046916492
H11_1 H -0.408304206455515 0.774915131118823 0.403740440712932
H12_1 H -0.780867027257348 0.787834407736621 0.353337297265212
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            356
# Energy:          -5876.5300038 kJ/mol
# Relative energy: 3.7424508 kJ/mol
# Density:         1.022639269 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_356
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 8.194501167227983
_cell_length_b 5.271632620782850
_cell_length_c 34.340035210407585
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.429720552573016
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.353455987151130 -0.161506831761782 -0.151647971448515
C4_0 C -0.332893144959771 -0.267963858703870 -0.191624634092862
C6_0 C -0.281328498885331 0.083664518428990 -0.165411285080978
H2_0 H -0.286195670924898 -0.255594178391541 -0.130857480827724
C5_0 C -0.315894332373787 0.004214560576710 -0.207823939207905
H9_0 H -0.219476009552830 -0.378588882784366 -0.195250090031212
H10_0 H -0.435522744578561 -0.383816823528058 -0.201844385216861
H13_0 H -0.150071477874893 0.103263972116073 -0.159550015350064
H14_0 H -0.343462263554334 0.253480227982805 -0.154247317918694
H11_0 H -0.220335452743137 0.038688916958092 -0.229668877874983
H12_0 H -0.431892686444845 0.079849229648787 -0.218429283068660
H2_1 H -0.536871958296489 -0.006446916922357 -0.117657508780022
N2_1 N -0.605346026159157 0.089436323407188 -0.096964177548575
C4_1 C -0.588522075096918 -0.014794374054819 -0.056838972085936
C6_1 C -0.533134973595751 0.334567147265872 -0.083537947068509
C5_1 C -0.572229557806346 0.258255256510146 -0.041044998471363
H9_1 H -0.692240496406780 -0.129553652196981 -0.046460399433856
H10_1 H -0.475598182347003 -0.125622436910568 -0.053035732138062
H13_1 H -0.593079877312154 0.504584465443990 -0.095019169814133
H14_1 H -0.401188958956515 0.351797435568755 -0.089309807574778
H11_1 H -0.689048453126501 0.335574558022357 -0.030694976081849
H12_1 H -0.478820311554688 0.293488234715360 -0.019156267342459
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            357
# Energy:          -5876.3973166 kJ/mol
# Relative energy: 3.8751380 kJ/mol
# Density:         1.007156417 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_357
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 8.772713473838794
_cell_length_b 9.958518338452507
_cell_length_c 17.240257594723918
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.391142023452026 0.312106230420350 0.539682681523596
C4_0 C 0.303381489610239 0.247500687687537 0.603595838061568
C6_0 C 0.469608606565864 0.181880294232863 0.523947577880782
H2_0 H 0.463020398703330 0.387498385942195 0.559116160201670
C5_0 C 0.344187896100014 0.108183367633712 0.570185810177293
H9_0 H 0.354368722524952 0.264637388289825 0.661326413735379
H10_0 H 0.182320482208893 0.275207589165004 0.606178058888414
H13_0 H 0.583199525750225 0.174103531551636 0.550890893940079
H14_0 H 0.481325879269319 0.156834451644465 0.462219827909706
H11_0 H 0.380962973422200 0.030698208503753 0.611072259361494
H12_0 H 0.254114472704052 0.066830661318683 0.533345409347247
H2_1 H 0.365167131413624 0.415322156299628 0.437715517121383
N2_1 N 0.392153548134697 0.480991312133703 0.393351153440329
C4_1 C 0.429176318068624 0.422521281805455 0.316312464359632
C6_1 C 0.265049276282650 0.558407066961993 0.357904862670324
C5_1 C 0.342034681397042 0.540081081348338 0.277951508675222
H9_1 H 0.372844790232648 0.325208728323282 0.305191590313128
H10_1 H 0.551484067348981 0.411766682044321 0.304051118424553
H13_1 H 0.153966177399533 0.506480991675770 0.360722595837761
H14_1 H 0.250935294950568 0.660775722393815 0.380544719207625
H11_1 H 0.268797834670325 0.517359505840953 0.228364790511877
H12_1 H 0.417421913033221 0.624131367412214 0.263234816440346
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            358
# Energy:          -5876.3901001 kJ/mol
# Relative energy: 3.8823545 kJ/mol
# Density:         1.029208626 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'1_rank_358
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
_cell_length_a 34.464774588139669
_cell_length_b 5.279380537114547
_cell_length_c 8.100419684756949
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.402436096321474 -0.582859508658139 0.111061246594158
C4_0 C 0.416082666243875 -0.828280596291106 0.039377503647446
C6_0 C 0.442143045211340 -0.475879182162333 0.089703281597810
H2_0 H 0.381478269459597 -0.489716573602599 0.043058153462380
C5_0 C 0.458380320391080 -0.747466704654032 0.073907572130860
H9_0 H 0.405210338845180 -0.997248149690953 0.103286619739285
H10_0 H 0.409929985013177 -0.849953095868067 -0.093241984458845
H13_0 H 0.452519190953224 -0.358618515317115 0.192730023182062
H14_0 H 0.445411710020895 -0.366748829296381 -0.025628607181646
H11_0 H 0.469312562118249 -0.821411318750914 0.191525547386675
H12_0 H 0.479949490044780 -0.782816154738030 -0.022545642000186
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            359
# Energy:          -5876.3873432 kJ/mol
# Relative energy: 3.8851114 kJ/mol
# Density:         1.016704779 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_359
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'C 2 2 2_1'
_symmetry_Int_Tables_number 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x,y,-z+1/2
4 x,-y,-z
5 x+1/2,y+1/2,z
6 -x+1/2,-y+1/2,z+1/2
7 -x+1/2,y+1/2,-z+1/2
8 x+1/2,-y+1/2,-z
_cell_length_a 8.169497149200561
_cell_length_b 5.285947780091893
_cell_length_c 34.550655286301357
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.147001132558028 -0.164979989898859 0.847732630751549
C4_0 C -0.166542474285458 -0.270192267690692 0.807957071834326
C6_0 C -0.219898998572369 0.079369172410144 0.834316779327218
H2_0 H -0.214463572783386 -0.260073822747395 0.868417656376499
C5_0 C -0.184021590371861 0.001630333179284 0.792068026122735
H9_0 H -0.063114194752455 -0.384873085150592 0.797605762237559
H10_0 H -0.279988407091813 -0.381012053170240 0.804412599054661
H13_0 H -0.158375155683844 0.248940539980392 0.845456088247839
H14_0 H -0.351738052844831 0.097742439296577 0.840304666871538
H11_0 H -0.067625574230144 0.078151751940840 0.781467049336478
H12_0 H -0.279435320080574 0.036078675144014 0.770475150738883
H2_1 H 0.035332905858499 -0.009171107281885 0.881428760548759
N2_1 N 0.103575835276068 0.083599967274596 0.902219209178760
C4_1 C 0.084046037450086 -0.023884680199707 0.941843038635034
C6_1 C 0.032595583798865 0.328216888491783 0.916069809563019
C5_1 C 0.068618470071607 0.247085011421437 0.958163114934189
H9_1 H -0.030049988615965 -0.133289994804760 0.945321175679045
H10_1 H 0.186789376062521 -0.140682096231080 0.951960067079239
H13_1 H -0.099197336563859 0.349212154942048 0.910213521514601
H14_1 H 0.095178168633709 0.497424479787438 0.905141838951426
H11_1 H -0.026228389498264 0.281703288829447 0.979901545264757
H12_1 H 0.185577477502395 0.321204063650255 0.968829508195953
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            360
# Energy:          -5876.3306279 kJ/mol
# Relative energy: 3.9418267 kJ/mol
# Density:         1.022676121 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_360
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'A b a 2'
_symmetry_Int_Tables_number 41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/2,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a 34.594946617418721
_cell_length_b 5.277669963963111
_cell_length_c 8.124120169837887
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.097363238328363 -0.918313285219437 -0.067871756190440
C4_0 C -0.057737119288408 -1.024604240095051 -0.047275789771144
C6_0 C -0.083829328177696 -0.672954310310034 0.004036523069695
H2_0 H -0.118160708467622 -1.012149180603228 0.000008764274464
C5_0 C -0.041684954626922 -0.752645690294789 -0.031377904891924
H9_0 H -0.054339351807322 -1.134034412471176 0.067551829662300
H10_0 H -0.047414003961102 -1.141357111914475 -0.150293129840135
H13_0 H -0.089829389350367 -0.652450835582129 0.136465157202828
H14_0 H -0.094832059856013 -0.503720224978849 -0.058912074269311
H11_0 H -0.020100678611254 -0.717206731769821 0.064391805228341
H12_0 H -0.030977796116655 -0.677968951638053 -0.148778943192874
H2_1 H -0.131109580429208 -0.761682807391793 -0.249884744901198
N2_1 N -0.151953619257590 -0.668983263660556 -0.318164119362259
C4_1 C -0.191484878443417 -0.776743198309041 -0.297604601876334
C6_1 C -0.165731910254705 -0.423697373048329 -0.247055248054520
C5_1 C -0.207815389492466 -0.505413842347166 -0.282046968644891
H9_1 H -0.201663425940971 -0.894200344624855 -0.400550742269148
H10_1 H -0.194808753256037 -0.886142448855794 -0.182714971010071
H13_1 H -0.154924672656978 -0.254574758369820 -0.310726235727579
H14_1 H -0.159710572599506 -0.401724923097966 -0.114744218603796
H11_1 H -0.218669279403378 -0.431571403406985 -0.399430582683318
H12_1 H -0.229381760274534 -0.470731122777948 -0.186072244648685
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            361
# Energy:          -5876.0756411 kJ/mol
# Relative energy: 4.1968135 kJ/mol
# Density:         0.9662178006 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_361
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 21.851388178622038
_cell_length_b 5.314944165848490
_cell_length_c 17.451483904489280
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 129.230132769035748
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.295202084555258 0.486623954592620 -0.620649367558939
C4_0 C -0.312245230686384 0.761237493174273 -0.640005128543567
C6_0 C -0.320905409768665 0.451984846226260 -0.721871483246424
H2_0 H -0.236915537030037 0.438748018110761 -0.563941206730046
C5_0 C -0.364765147763604 0.706725937135824 -0.752163400636138
H9_0 H -0.339989997139630 0.844773141811066 -0.611176538705025
H10_0 H -0.260069085768015 0.874734829489357 -0.613715664045961
H13_0 H -0.356041585018553 0.281731023509743 -0.760424027764953
H14_0 H -0.271520652385502 0.457131424080507 -0.724141342219775
H11_0 H -0.427193596118187 0.684201687184734 -0.786357634583872
H12_0 H -0.359971681279955 0.833809764918264 -0.797512215476307
H2_1 H -0.345645489870012 0.325269718612139 -0.571943324458238
N2_1 N -0.366269250663108 0.240983502613180 -0.538405741094068
C4_1 C -0.387701729790204 0.417539157432951 -0.492324594793015
C6_1 C -0.449510122085186 0.151809251402244 -0.607251158433269
C5_1 C -0.462388686158333 0.258258727350758 -0.536132970856505
H9_1 H -0.343870544705455 0.432188154836593 -0.411355583841274
H10_1 H -0.401989324169525 0.609092641630494 -0.523753400880142
H13_1 H -0.456856918977239 -0.051778300496288 -0.621808705203429
H14_1 H -0.485760715613863 0.251262490653144 -0.678957186233830
H11_1 H -0.452208460243362 0.116749199696626 -0.483582204721967
H12_1 H -0.517794653814391 0.356994618792517 -0.568420155888390
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            362
# Energy:          -5875.8493549 kJ/mol
# Relative energy: 4.4230997 kJ/mol
# Density:         0.9845108917 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_362
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I -4'
_symmetry_Int_Tables_number 82
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,-y+1/2,z+1/2
7 y+1/2,-x+1/2,-z+1/2
8 -y+1/2,x+1/2,-z+1/2
_cell_length_a 12.356827040017459
_cell_length_b 12.356827040017459
_cell_length_c 10.091015809949184
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.147537345712701 0.065253245772706 0.055035949179188
C4_0 C -0.183497978875237 0.031805342422513 0.189714049970519
C6_0 C -0.252350041393476 0.122502930074573 0.034538395795651
H2_0 H -0.132160044853733 0.000177353510537 -0.006483448166535
C5_0 C -0.269922963959088 0.122203944930899 0.186316096474038
H9_0 H -0.220180457512548 -0.049566638560147 0.191858132767885
H10_0 H -0.120690489162164 0.035611026826916 0.266604157215756
H13_0 H -0.313450226387157 0.073654708275746 -0.017945464063515
H14_0 H -0.245708720046029 0.201295581995648 -0.015372588410666
H11_0 H -0.350958636783614 0.102817438313372 0.223215130719769
H12_0 H -0.241483603881505 0.197010693355284 0.233254375797074
H10_1 H -0.017277023066597 0.187365056012765 0.252273064402731
C4_1 C 0.043535336101151 0.231663688809521 0.310215222651584
N2_1 N 0.026275222079732 0.350721134438135 0.317400640591255
C5_1 C 0.036993085033101 0.226692547391907 0.463030295828897
H9_1 H 0.124480927047562 0.208910619043415 0.273524271304375
C6_1 C 0.057980596654968 0.349916769932778 0.459698630630385
H2_1 H 0.075749806023332 0.398003283077816 0.257981975815105
H11_1 H 0.095808559275292 0.175916529111961 0.514858083998479
H12_1 H -0.044408150029704 0.207338401985808 0.498811598022843
H13_1 H 0.144030026442871 0.370003078654898 0.475923641983999
H14_1 H 0.008381466627638 0.401518861810974 0.524420209397856
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            363
# Energy:          -5875.4894702 kJ/mol
# Relative energy: 4.7829844 kJ/mol
# Density:         0.9958551888 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_363
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 4.937323756945082
_cell_length_b 9.086050212686059
_cell_length_c 8.682444207710331
_cell_angle_alpha 100.189429551309374
_cell_angle_beta 90.393011453459792
_cell_angle_gamma 83.442087920417677
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N 0.244312624730869 0.101313726905902 0.333277881260968
C4_0 C 0.259741840346774 0.117616703437765 0.166203295519787
C6_0 C -0.033685401533996 0.186836847321429 0.347225000732871
H2_0 H 0.260635456028242 -0.008940131517343 0.349818586658365
C5_0 C 0.026836726664047 0.248235020424333 0.197479696140341
H9_0 H 0.458498862462731 0.142330488354709 0.127516816377805
H10_0 H 0.198985995269519 0.019616501738978 0.084743366026617
H13_0 H -0.071712280037959 0.268659332758430 0.456271734502642
H14_0 H -0.200803137030166 0.115361572208193 0.332138628672453
H11_0 H 0.103390037556967 0.358382415408189 0.223461429045372
H12_0 H -0.133829279588403 0.251442854191278 0.110182918895419
H2_1 H 0.434772334907118 0.183302919766905 0.533183407035399
N2_1 N 0.491175112107009 0.213826998619826 0.648272083875916
C4_1 C 0.273112884730862 0.210019662639647 0.765367123032589
C6_1 C 0.488447802352435 0.378780907629793 0.703516502647595
C5_1 C 0.343720917947896 0.362728062299699 0.855994602604471
H9_1 H 0.065496096831610 0.216831203873958 0.717478710716765
H10_1 H 0.301797932909955 0.113000747377618 0.825815190912058
H13_1 H 0.359044075652841 0.447945904701453 0.632861589186434
H14_1 H 0.690900036903148 0.418983203060545 0.713487103680383
H11_1 H 0.174623023117739 0.447873969563099 0.900695403996448
H12_1 H 0.487432372680737 0.349572028114290 0.950640789652432
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            364
# Energy:          -5874.1655254 kJ/mol
# Relative energy: 6.1069292 kJ/mol
# Density:         1.043708611 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_364
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 37.603425464698510
_cell_length_b 4.142325244249763
_cell_length_c 9.938528092952740
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 69.859387789740765
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.462109321293978 -0.355627405482360 -0.488652020742655
C4_0 C -0.452661017105255 -0.267613934962854 -0.359515195521848
C6_0 C -0.427787328478038 -0.178598840553165 -0.580615400973852
H2_0 H -0.487488689530635 -0.270755769226473 -0.490322652874726
C5_0 C -0.411416242654281 -0.205214502569541 -0.458147483284876
H9_0 H -0.466418564973110 -0.043162069701698 -0.307479368508935
H10_0 H -0.457951049987833 -0.458053546837566 -0.278100435179736
H13_0 H -0.433559715610823 0.074405428174564 -0.600254522605658
H14_0 H -0.412353340861514 -0.298477957336649 -0.682781074888468
H11_0 H -0.397089678430905 0.006759709317980 -0.435469015960263
H12_0 H -0.393306751843137 -0.417799800762849 -0.469037995218635
H12_1 H -0.354372972767679 -0.591247927612281 -0.782884542236623
C5_1 C -0.334339268929392 -0.760687143386036 -0.763445596221935
C4_1 C -0.317136466808939 -0.669948287781404 -0.647979720768677
C6_1 C -0.293205862294500 -0.758127683945667 -0.869771917881420
H11_1 H -0.346830929890310 -1.002749436664723 -0.747434017051213
N2_1 N -0.279203923882603 -0.775622238632572 -0.746652106808016
H9_1 H -0.327557443246707 -0.800612218581250 -0.545471980408067
H10_1 H -0.318559078106350 -0.408620925114953 -0.625950701531282
H13_1 H -0.284233841133987 -0.958280794568230 -0.946589801972030
H14_1 H -0.285951927459704 -0.529275680079209 -0.929503122680000
H2_1 H -0.257489036058004 -0.614977391609441 -0.753970357975300
#END
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
# Calculations by:  
# Stephen Chan, John Kendrick and Frank Leusen
# 
# Rank:            365
# Energy:          -5874.0955459 kJ/mol
# Relative energy: 6.1769087 kJ/mol
# Density:         1.030700044 g/cm^3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_xi_Z'2_rank_365
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.785929223794360
_cell_length_b 4.155685138445366
_cell_length_c 20.165239656972059
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.149022672597795
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N2_0 N -0.851356868212502 0.328871578820178 0.516916189033231
C4_0 C -0.715182062314983 0.155016913293943 0.489332487498680
C6_0 C -0.826930713346722 0.186493206279401 0.583573098807194
H2_0 H -0.952763619401563 0.271982477868211 0.496429178821557
C5_0 C -0.662296499882372 0.099747612490129 0.560830901248960
H9_0 H -0.742369072021740 -0.073536227851391 0.464781753189258
H10_0 H -0.641735677276894 0.301215039107509 0.456066461239186
H13_0 H -0.896014495403201 -0.029657875877575 0.594418715972679
H14_0 H -0.842485481555687 0.356613777284087 0.624961359507429
H11_0 H -0.622940807046505 -0.142318911838045 0.572774210533915
H12_0 H -0.578073382905446 0.276638593093293 0.576321448391003
H9_1 H -0.873312436275650 0.612753481645783 0.380567993932121
C4_1 C -0.826468996818678 0.498400601559248 0.335238527173119
N2_1 N -0.888400700377128 0.624147586331612 0.272252225328076
C5_1 C -0.664810815971305 0.601654337652884 0.311189329105000
H10_1 H -0.838436394574535 0.235440731883585 0.340205221445834
C6_1 C -0.731898627509660 0.629677222133644 0.241502239379722
H2_1 H -0.962686711354497 0.466812785983876 0.250066419647937
H11_1 H -0.630761059949014 0.834397601785367 0.331474137339217
H12_1 H -0.572351482800424 0.428493704216438 0.317171628370341
H13_1 H -0.704705698327782 0.847583474357223 0.212504809828866
H14_1 H -0.705500270849037 0.417994313119565 0.210306423346819
#END


