#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_1 
# Energy:          -141.892053 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure1.cif
# Job no:          job1
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_1
_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 6.993373
_cell_length_b 4.974140
_cell_length_c 14.990032
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.451234 0.641668 0.643630
C47 C 1.653196 0.747017 0.621209
O48 O 1.688931 0.645132 0.530700
C49 C 1.555786 0.455258 0.511083
N50 N 1.424824 0.436618 0.575748
O51 O 1.568385 0.323662 0.440420
C52 C 1.811327 0.642848 0.681847
O53 O 1.815878 0.356822 0.685038
H54 H 1.445144 0.556545 0.710977
H55 H 1.341354 0.798506 0.638323
H56 H 1.658070 0.966986 0.618033
H57 H 1.300023 0.328367 0.568497
H58 H 1.949523 0.725861 0.660276
H59 H 1.785575 0.718107 0.749761
H60 H 1.901099 0.294355 0.636656
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_2 
# Energy:          -141.917342 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure2.cif
# Job no:          job2
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_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 7.528801
_cell_length_b 6.159225
_cell_length_c 11.429813
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.687894 0.522502 0.322527
C47 C 1.852965 0.374005 0.330835
O48 O 1.864299 0.270445 0.214871
C49 C 1.715618 0.319118 0.151727
N50 N 1.609735 0.453868 0.212302
O51 O 1.690077 0.244324 0.052560
C52 C 1.848497 0.202229 0.424865
O53 O 1.687799 0.078703 0.421686
H54 H 1.596487 0.498198 0.395873
H55 H 1.726159 0.694200 0.320286
H56 H 1.974270 0.469780 0.341517
H57 H 1.495335 0.515141 0.175318
H58 H 1.963982 0.094501 0.413668
H59 H 1.863430 0.285572 0.509559
H60 H 1.708203 -0.047626 0.474727
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_3 
# Energy:          -141.898987 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure3.cif
# Job no:          job3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_3
_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 11.035236
_cell_length_b 6.680530
_cell_length_c 7.116475
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 2.201078 0.776144 0.602809
C47 C 2.107171 0.831339 0.451279
O48 O 1.989970 0.813434 0.546756
C49 C 2.010481 0.808898 0.736207
N50 N 2.129398 0.800726 0.772614
O51 O 1.925859 0.813536 0.851124
C52 C 2.106190 0.700448 0.276058
O53 O 2.195885 0.764419 0.145419
H54 H 2.232732 0.620945 0.586731
H55 H 2.278838 0.877662 0.600221
H56 H 2.116397 0.989103 0.410026
H57 H 2.160008 0.780269 0.908930
H58 H 2.117266 0.541962 0.315108
H59 H 2.018383 0.717674 0.205334
H60 H 2.280642 0.723735 0.178650
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_4 
# Energy:          -141.926524 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure5.cif
# Job no:          job5
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_4
_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 14.518618
_cell_length_b 6.509456
_cell_length_c 5.693782
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.909046 0.961867 0.328226
C47 C 1.855503 0.881834 0.544775
O48 O 1.926565 0.831249 0.717750
C49 C 2.011514 0.863974 0.621748
N50 N 2.003927 0.937392 0.402952
O51 O 2.082805 0.823187 0.732405
C52 C 1.797478 0.691779 0.500281
O53 O 1.850730 0.525135 0.408475
H54 H 1.894825 0.870409 0.170174
H55 H 1.892960 1.123176 0.291147
H56 H 1.812951 1.003396 0.622734
H57 H 2.060211 0.984097 0.306122
H58 H 1.762885 0.644424 0.663407
H59 H 1.743110 0.728894 0.372915
H60 H 1.878634 0.450502 0.544786
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_5 
# Energy:          -141.853981 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure6.cif
# Job no:          job6
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_5
_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 4.743585
_cell_length_b 9.167431
_cell_length_c 6.122121
_cell_angle_alpha 90.000000
_cell_angle_beta 105.724516
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.167977 1.142740 0.901686
C17 C 0.384000 1.030190 1.041329
O18 O 0.333237 0.898820 0.899704
C19 C 0.071665 0.914310 0.736590
N20 N -0.038608 1.047987 0.747028
O21 O -0.031511 0.812746 0.605949
C22 C 0.329744 0.991035 1.269320
O23 O 0.427231 1.103628 1.432072
H24 H 0.062158 1.206135 1.009130
H25 H 0.272906 1.218412 0.809307
H26 H 0.612482 1.062876 1.066182
H27 H -0.226074 1.082328 0.628087
H28 H 0.096041 0.966656 1.246775
H29 H 0.455099 0.892612 1.336388
H30 H 0.282008 1.184366 1.406829
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_6 
# Energy:          -141.899720 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure7.cif
# Job no:          job7
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_6
_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 16.413015
_cell_length_b 4.977897
_cell_length_c 6.793635
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.612995 0.384820 0.010450
C47 C 1.633428 0.498675 0.215937
O48 O 1.717235 0.406131 0.252063
C49 C 1.736120 0.213833 0.117700
N50 N 1.676196 0.182835 -0.013550
O51 O 1.802177 0.090656 0.129548
C52 C 1.579524 0.397577 0.382498
O53 O 1.577870 0.111900 0.396223
H54 H 1.551787 0.297473 0.006662
H55 H 1.617514 0.539691 -0.104411
H56 H 1.634489 0.718710 0.216896
H57 H 1.683838 0.070648 -0.139900
H58 H 1.599946 0.489374 0.521474
H59 H 1.517203 0.465887 0.351319
H60 H 1.625954 0.051445 0.471944
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_7 
# Energy:          -141.865573 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure8.cif
# Job no:          job8
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_7
_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 8.653273
_cell_length_b 5.311532
_cell_length_c 5.707594
_cell_angle_alpha 90.000000
_cell_angle_beta 103.252557
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.196980 0.808288 0.260066
C17 C 0.190037 1.077476 0.360583
O18 O 0.337217 1.199465 0.333003
C19 C 0.424780 1.031170 0.238772
N20 N 0.351601 0.807795 0.202333
O21 O 0.554569 1.092217 0.197064
C22 C 0.183854 1.080344 0.624262
O23 O 0.170493 1.326599 0.716106
H24 H 0.189912 0.664960 0.395770
H25 H 0.101132 0.774541 0.100476
H26 H 0.092126 1.187911 0.252834
H27 H 0.390334 0.674308 0.100376
H28 H 0.077192 0.974734 0.638283
H29 H 0.288396 0.979250 0.728161
H30 H 0.276149 1.408643 0.745720
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_8 
# Energy:          -141.908710 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure9.cif
# Job no:          job9
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_8
_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 8.151299
_cell_length_b 6.850837
_cell_length_c 4.922701
_cell_angle_alpha 90.000000
_cell_angle_beta 81.503409
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.778674 1.808121 0.808957
C17 C 0.740935 2.011067 0.938668
O18 O 0.568923 2.049623 0.896038
C19 C 0.526368 1.918977 0.710515
N20 N 0.647047 1.788655 0.640983
O21 O 0.389825 1.933620 0.625731
C22 C 0.849801 2.176139 0.806806
O23 O 0.847893 2.192106 0.519009
H24 H 0.902057 1.800642 0.685126
H25 H 0.767934 1.692890 0.966362
H26 H 0.743106 2.010773 1.160692
H27 H 0.630199 1.664490 0.529995
H28 H 0.811257 2.313555 0.913596
H29 H 0.978073 2.145302 0.838502
H30 H 0.751967 2.272982 0.486969
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_9 
# Energy:          -141.889324 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure10.cif
# Job no:          job10
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_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 7.419748
_cell_length_b 10.543758
_cell_length_c 6.744605
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.554240 0.918429 0.205704
C47 C 1.465595 0.787807 0.168823
O48 O 1.404609 0.792086 -0.037655
C49 C 1.433213 0.911005 -0.112494
N50 N 1.515526 0.984497 0.021190
O51 O 1.386657 0.938125 -0.284461
C52 C 1.301399 0.758909 0.297437
O53 O 1.352510 0.730109 0.495890
H54 H 1.493968 0.966689 0.333976
H55 H 1.699641 0.909357 0.230556
H56 H 1.564645 0.711035 0.180223
H57 H 1.552249 1.077537 -0.006484
H58 H 1.205850 0.838464 0.291035
H59 H 1.233959 0.674755 0.236935
H60 H 1.363987 0.809576 0.576448
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_10 
# Energy:          -141.887832 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure11.cif
# Job no:          job11
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_10
_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 4.786144
_cell_length_b 7.818008
_cell_length_c 6.987621
_cell_angle_alpha 90.000000
_cell_angle_beta 80.425000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.872876 1.168446 0.263846
C17 C 0.908240 0.973188 0.246513
O18 O 0.796960 0.930003 0.069058
C19 C 0.645811 1.066162 0.018271
N20 N 0.676604 1.201466 0.130004
O21 O 0.502212 1.049101 -0.113380
C22 C 0.737675 0.876588 0.415017
O23 O 0.763995 0.696189 0.394528
H24 H 0.781736 1.205439 0.412338
H25 H 1.072930 1.236656 0.219093
H26 H 1.129792 0.931870 0.222892
H27 H 0.593234 1.320983 0.113457
H28 H 0.816679 0.913855 0.547819
H29 H 0.514634 0.919117 0.432586
H30 H 0.673462 0.659905 0.284051
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_11 
# Energy:          -141.887192 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure12.cif
# Job no:          job12
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_11
_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 9.082241
_cell_length_b 7.807718
_cell_length_c 4.755866
_cell_angle_alpha 90.000000
_cell_angle_beta 49.151149
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.264451 1.821695 0.609247
C17 C 0.246684 2.017104 0.663188
O18 O 0.068779 2.060236 0.729845
C19 C 0.018082 1.923894 0.628626
N20 N 0.130363 1.788570 0.546415
O21 O -0.113951 1.940941 0.616816
C22 C 0.415581 2.114129 0.322349
O23 O 0.394690 2.294688 0.370525
H24 H 0.413452 1.784968 0.367725
H25 H 0.219638 1.753207 0.855406
H26 H 0.222787 2.058293 0.910248
H27 H 0.113763 1.668803 0.479516
H28 H 0.548708 2.076735 0.268065
H29 H 0.433399 2.071843 0.079827
H30 H 0.284127 2.330966 0.389964
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_12 
# Energy:          -141.955074 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure13.cif
# Job no:          job13
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_12
_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 7.075276
_cell_length_b 6.685624
_cell_length_c 5.689718
_cell_angle_alpha 90.000000
_cell_angle_beta 85.770876
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.666814 1.858080 0.563522
C17 C 0.777637 1.929843 0.772091
O18 O 0.631244 1.988538 0.955084
C19 C 0.456269 1.952066 0.877451
N20 N 0.471778 1.879401 0.657694
O21 O 0.309220 1.988872 1.002665
C22 C 0.910134 2.104495 0.715369
O23 O 0.815845 2.276452 0.631417
H24 H 0.695843 1.950440 0.405327
H25 H 0.699341 1.702032 0.518021
H26 H 0.856959 1.806551 0.845376
H27 H 0.357001 1.829569 0.572250
H28 H 0.985924 2.142734 0.871010
H29 H 1.015498 2.053429 0.576906
H30 H 0.763503 2.354898 0.771419
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_13 
# Energy:          -141.941708 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure14.cif
# Job no:          job14
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_13
_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 10.870353
_cell_length_b 5.288817
_cell_length_c 9.222519
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.365884 0.899452 1.023551
C47 C 1.374054 0.700338 1.145788
O48 O 1.470955 0.525428 1.095559
C49 C 1.493444 0.571059 0.952914
N50 N 1.434795 0.777788 0.908059
O51 O 1.561907 0.427593 0.881742
C52 C 1.256703 0.553090 1.170805
O53 O 1.208983 0.467990 1.035530
H54 H 1.270229 0.933100 0.991637
H55 H 1.407849 1.080101 1.054445
H56 H 1.406620 0.781101 1.248044
H57 H 1.442140 0.846595 0.803862
H58 H 1.276427 0.395328 1.245126
H59 H 1.191618 0.680286 1.226978
H60 H 1.150362 0.329457 1.055551
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_14 
# Energy:          -141.752773 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure15.cif
# Job no:          job15
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_14
_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 14.586765
_cell_length_b 4.635238
_cell_length_c 8.064789
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.121452 0.516905 0.148847
C47 C 1.095417 0.503401 -0.036964
O48 O 1.153819 0.718513 -0.117699
C49 C 1.210277 0.838715 -0.002490
N50 N 1.196166 0.725170 0.147504
O51 O 1.265249 1.032045 -0.043141
C52 C 0.995561 0.570491 -0.072663
O53 O 0.944923 0.337042 -0.002944
H54 H 1.064473 0.593836 0.226088
H55 H 1.144499 0.307941 0.196786
H56 H 1.113165 0.294644 -0.091950
H57 H 1.222398 0.817101 0.253935
H58 H 0.976542 0.780007 -0.017455
H59 H 0.985736 0.584574 -0.207896
H60 H 0.879028 0.384881 -0.008407
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_15 
# Energy:          -141.905472 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure16.cif
# Job no:          job16
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_15
_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 11.290673
_cell_length_b 6.622625
_cell_length_c 13.115192
_cell_angle_alpha 90.000000
_cell_angle_beta 147.042574
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.032854 0.934424 0.831621
C47 C 0.918408 1.107648 0.806949
O48 O 0.776639 1.005241 0.777759
C49 C 0.765684 0.803796 0.745556
N50 N 0.903484 0.761046 0.769079
O51 O 0.641389 0.689589 0.702935
C52 C 0.778280 1.245893 0.639733
O53 O 0.910769 1.382782 0.678677
H54 H 1.027874 0.957383 0.745312
H55 H 1.203391 0.917474 0.978564
H56 H 1.034353 1.198220 0.934781
H57 H 0.912831 0.621054 0.741466
H58 H 0.673682 1.155179 0.513714
H59 H 0.674653 1.337900 0.614727
H60 H 0.992889 1.310012 0.682918
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_16 
# Energy:          -141.887751 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure17.cif
# Job no:          job17
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_16
_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 9.094113
_cell_length_b 7.817147
_cell_length_c 4.776923
_cell_angle_alpha 90.000000
_cell_angle_beta 130.822316
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.236094 1.172442 0.609257
C17 C 0.253516 0.977176 0.662152
O18 O 0.431064 0.933981 0.728182
C19 C 0.481967 1.070214 0.627961
N20 N 0.370299 1.205574 0.547374
O21 O 0.613706 1.053130 0.615882
C22 C 0.084741 0.880521 0.322571
O23 O 0.105281 0.700121 0.369774
H24 H 0.087461 1.209382 0.368810
H25 H 0.280672 1.240651 0.854385
H26 H 0.277315 0.935871 0.907972
H27 H 0.386649 1.325085 0.480018
H28 H -0.048145 0.917885 0.268755
H29 H 0.067039 0.922929 0.081307
H30 H 0.215773 0.663780 0.389491
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_17 
# Energy:          -141.7448101 kcals/mol/atom
# VASP Energy:      -8423.185624 kcals/mole
# vdW  Energy:      -81.39950904 kcals/mole
# Corrected Energy: -8504.688608 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure19.cif
# Job no:          job19
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_17
_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 10.576393
_cell_length_b 4.679729
_cell_length_c 11.242360
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 0.977209 0.974741 0.971165
C47 C 1.084036 0.807607 0.908828
O48 O 1.133874 0.617306 1.001829
C49 C 1.089473 0.707257 1.109163
N50 N 1.004646 0.916166 1.095802
O51 O 1.128559 0.595970 1.203131
C52 C 1.193855 0.991564 0.866992
O53 O 1.148097 1.177210 0.776280
H54 H 0.983001 1.203245 0.950769
H55 H 0.883067 0.896072 0.946505
H56 H 1.048255 0.672712 0.836908
H57 H 0.958651 1.004482 1.167926
H58 H 1.231311 1.114126 0.943267
H59 H 1.269035 0.850458 0.833091
H60 H 1.222309 1.282809 0.745963
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_18 
# Energy:          -141.824015 kcals/mol/atom
# VASP Energy:      -8426.401801 kcals/mole
# vdW  Energy:      -83.03908405 kcals/mole
# Corrected Energy: -8509.440901 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure20.cif
# Job no:          job20
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_18
_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 9.243233
_cell_length_b 8.909075
_cell_length_c 6.692944
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 2.052899 0.413188 0.079779
C47 C 2.036931 0.320517 0.273278
O48 O 1.881331 0.323912 0.317833
C49 C 1.810194 0.392302 0.165345
N50 N 1.902602 0.438467 0.024494
O51 O 1.676065 0.406830 0.171755
C52 C 2.118218 0.381693 0.452433
O53 O 2.087542 0.535399 0.491871
H54 H 2.108147 0.519901 0.109690
H55 H 2.111782 0.351258 -0.035715
H56 H 2.065073 0.202346 0.248787
H57 H 1.870638 0.499863 -0.098262
H58 H 2.096014 0.310394 0.583323
H59 H 2.234329 0.372400 0.420013
H60 H 1.988591 0.543575 0.545762
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_19 
# Energy:          -141.833912 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure21.cif
# Job no:          job21
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_19
_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 17.173174
_cell_length_b 5.310589
_cell_length_c 5.751422
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.649523 0.612583 0.396576
C47 C 1.650833 0.878662 0.287170
O48 O 1.576794 0.994984 0.357338
C49 C 1.535403 0.827514 0.486193
N50 N 1.573561 0.608882 0.506408
O51 O 1.470889 0.885060 0.569006
C52 C 1.655854 0.874499 0.023872
O53 O 1.663436 1.118133 -0.076608
H54 H 1.654340 0.464658 0.263717
H55 H 1.696657 0.589050 0.523584
H56 H 1.697181 0.995503 0.360362
H57 H 1.555354 0.477598 0.624542
H58 H 1.708256 0.766346 -0.022727
H59 H 1.605108 0.771826 -0.044795
H60 H 1.611896 1.202153 -0.070412
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_20 
# Energy:          -141.718884 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure22.cif
# Job no:          job22
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_20
_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 7.593325
_cell_length_b 7.712638
_cell_length_c 4.803786
_cell_angle_alpha 90.000000
_cell_angle_beta 105.663154
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.239305 1.120133 0.574614
C17 C 0.308810 0.931612 0.611408
O18 O 0.180000 0.841391 0.740900
C19 C 0.082835 0.963163 0.842229
N20 N 0.122868 1.122642 0.770171
O21 O -0.027259 0.922006 0.982298
C22 C 0.500567 0.914497 0.813414
O23 O 0.619291 1.006826 0.681800
H24 H 0.351942 1.213204 0.637522
H25 H 0.159248 1.148869 0.353294
H26 H 0.301564 0.867005 0.405734
H27 H 0.067033 1.231439 0.837536
H28 H 0.504376 0.968158 1.028520
H29 H 0.535902 0.775691 0.839712
H30 H 0.745970 0.989824 0.802121
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_21 
# Energy:          -141.963886 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure23.cif
# Job no:          job23
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_21
_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 23.773493
_cell_length_b 4.898835
_cell_length_c 4.516414
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.412426 0.197603 0.307622
C47 C 1.357762 0.366430 0.327771
O48 O 1.367445 0.555846 0.573718
C49 C 1.423191 0.545595 0.652514
N50 N 1.450187 0.353506 0.495611
O51 O 1.441457 0.701783 0.845368
C52 C 1.305995 0.195274 0.389639
O53 O 1.255922 0.355493 0.419082
H54 H 1.406381 -0.009605 0.393635
H55 H 1.428083 0.181295 0.080698
H56 H 1.351393 0.493441 0.130435
H57 H 1.490293 0.289635 0.551997
H58 H 1.301360 0.044187 0.209989
H59 H 1.311398 0.080779 0.596785
H60 H 1.249261 0.457111 0.228779
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_22 
# Energy:          -142.031559 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure24.cif
# Job no:          job24
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_22
_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 5.738570
_cell_length_b 7.709670
_cell_length_c 6.107535
_cell_angle_alpha 90.000000
_cell_angle_beta 105.707683
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.724198 1.169435 0.152129
C17 C 0.950151 1.057920 0.158299
O18 O 0.892131 0.970731 -0.064179
C19 C 0.668287 1.021416 -0.190309
N20 N 0.565111 1.128775 -0.071165
O21 O 0.582068 0.968601 -0.387657
C22 C 1.014231 0.923068 0.345819
O23 O 0.816534 0.812596 0.352415
H24 H 0.641181 1.133676 0.287859
H25 H 0.769709 1.307671 0.167055
H26 H 1.109213 1.139367 0.167460
H27 H 0.410085 1.196961 -0.151737
H28 H 1.162563 0.842036 0.321927
H29 H 1.082419 0.992758 0.507542
H30 H 0.730489 0.865648 0.458630
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_23 
# Energy:          -141.834190 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure26.cif
# Job no:          job26
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_23
_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 11.271103
_cell_length_b 6.654197
_cell_length_c 12.216309
_cell_angle_alpha 90.000000
_cell_angle_beta 38.308917
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.236890 1.898451 0.148586
C47 C 1.078371 1.941076 0.178871
O48 O 1.043881 2.157351 0.213668
C49 C 1.124195 2.224171 0.251334
N50 N 1.221845 2.075201 0.229101
O51 O 1.103304 2.401187 0.296119
C52 C 0.891952 1.828920 0.335728
O53 O 0.910553 1.624239 0.288736
H54 H 1.210175 1.759067 0.213411
H55 H 1.378261 1.888732 0.007423
H56 H 1.125174 1.913569 0.060769
H57 H 1.294924 2.091389 0.249378
H58 H 0.851619 1.840129 0.451799
H59 H 0.776757 1.896582 0.370341
H60 H 0.978369 1.541827 0.296235
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_24 
# Energy:          -141.805458 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure28.cif
# Job no:          job28
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_24
_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 11.974618
_cell_length_b 4.686030
_cell_length_c 9.662723
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.112441 0.310460 0.826684
C47 C 1.127606 0.269279 0.984320
O48 O 1.223502 0.071878 0.996135
C49 C 1.250732 -0.029626 0.867929
N50 N 1.187286 0.095204 0.770932
O51 O 1.323974 -0.213172 0.851989
C52 C 1.027438 0.140976 1.056179
O53 O 0.992164 -0.109438 0.984723
H54 H 1.026093 0.270571 0.795082
H55 H 1.136636 0.524516 0.792880
H56 H 1.151642 0.467151 1.036451
H57 H 1.203912 0.062332 0.668681
H58 H 1.049595 0.095324 1.164504
H59 H 0.961757 0.306155 1.056513
H60 H 0.927332 -0.185302 1.036997
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 5HMO_E_25 
# Energy:          -141.946928 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/5OH-pure/Hybrid
# File name:       structures/5OHpure29.cif
# Job no:          job29
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_5HMO_E_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 5.924116
_cell_length_b 7.838258
_cell_length_c 11.831688
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.782203 0.056305 0.235255
C47 C 1.803920 0.005592 0.109321
O48 O 1.777602 0.165703 0.046569
C49 C 1.754992 0.296593 0.120953
N50 N 1.764678 0.240892 0.228069
O51 O 1.732766 0.446849 0.088887
C52 C 1.627396 -0.121508 0.070184
O53 O 1.404211 -0.067382 0.097589
H54 H 1.630568 0.001127 0.274235
H55 H 1.930978 0.017543 0.284050
H56 H 1.972576 -0.042859 0.088893
H57 H 1.717717 0.318485 0.295120
H58 H 1.644274 -0.142097 -0.021272
H59 H 1.660736 -0.244348 0.112011
H60 H 1.336541 -0.008485 0.030083
