
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0001_Y_Energy_0.000_Density_1.5366 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   8.4628
_cell_length_b                   15.5333
_cell_length_c                   8.5264
_cell_angle_alpha                90
_cell_angle_beta                 90.625
_cell_angle_gamma                90
_cell_volume                     1120.77
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.78955 0.11582 0.10878
O1 O 0.21431 0.11669 0.60922
O2 O 0.34267 0.18474 0.42621
N1 N 0.64331 0.15563 0.3817
H1 H 0.53896 0.17564 0.33095
N2 N 0.9565 0.28361 0.5914
N3 N 0.33926 0.13541 0.54227
C1 C 0.77972 0.16111 0.29315
C2 C 1.03846 0.19186 0.2119
H2 H 1.15745 0.21725 0.22262
C3 C 0.9229 0.20019 0.33208
C4 C 0.98362 0.14794 0.08316
C5 C 0.63111 0.10927 0.51825
C6 C 0.4855 0.09863 0.59872
C7 C 0.47662 0.0478 0.73439
H3 H 0.36187 0.04163 0.78889
C8 C 0.60804 0.00588 0.7931
H4 H 0.599 -0.03561 0.89523
C9 C 0.75232 0.01573 0.71554
H5 H 0.85667 -0.01845 0.75773
C10 C 0.76397 0.06641 0.58312
H6 H 0.87675 0.07187 0.52434
C11 C 1.06728 0.12896 -0.06569
H7 H 1.01016 0.16004 -0.16689
H8 H 1.07205 0.05966 -0.0907
H9 H 1.18872 0.15268 -0.05728
C12 C 0.9445 0.24541 0.47412
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0002_YT04_Energy_0.642_Density_1.5573 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   7.9444
_cell_length_b                   11.7478
_cell_length_c                   12.2558
_cell_angle_alpha                90
_cell_angle_beta                 104.794
_cell_angle_gamma                90
_cell_volume                     1105.91
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.4513 0.27777 0.02891
O1 O 0.56161 0.32566 0.59116
O2 O 0.57951 0.3851 0.42546
N1 N 0.52223 0.24289 0.25558
H1 H 0.55911 0.32352 0.28404
N2 N 0.82495 -0.0135 0.28741
N3 N 0.53566 0.31184 0.48788
C1 C 0.54653 0.20731 0.15264
C2 C 0.64338 0.10651 0.01433
H2 H 0.71762 0.04167 -0.01618
C3 C 0.64617 0.11659 0.13095
C4 C 0.54456 0.18853 -0.05162
C5 C 0.44922 0.17731 0.32459
C6 C 0.45293 0.20912 0.43738
C7 C 0.37216 0.14163 0.50382
H3 H 0.3773 0.17022 0.5887
C8 C 0.2849 0.04363 0.46103
H4 H 0.21872 -0.0054 0.51262
C9 C 0.28179 0.0105 0.35063
H5 H 0.21139 -0.06588 0.31486
C10 C 0.36322 0.07472 0.28473
H6 H 0.35464 0.05009 0.19813
C11 C 0.51781 0.21015 -0.17455
H7 H 0.54949 0.29817 -0.19115
H8 H 0.38269 0.19416 -0.2214
H9 H 0.60107 0.15381 -0.20901
C12 C 0.74397 0.04549 0.21663
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0003_R_Energy_0.825_Density_1.5196 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.1986
_cell_length_b                   7.6255
_cell_length_c                   11.8870
_cell_angle_alpha                75.500
_cell_angle_beta                 77.027
_cell_angle_gamma                64.862
_cell_volume                     566.677
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.90606 0.24976 0.14891
O1 O 0.65201 0.42712 0.66832
O2 O 0.61377 0.62104 0.49785
N1 N 0.83438 0.48272 0.31065
H1 H 0.71235 0.58931 0.35061
N2 N 0.55794 0.98376 0.15302
N3 N 0.71443 0.46537 0.56245
C1 C 0.82123 0.46825 0.20002
C2 C 0.70697 0.56649 0.01473
H2 H 0.63093 0.67037 -0.05827
C3 C 0.71596 0.62598 0.11767
C4 C 0.80372 0.36818 0.01787
C5 C 0.96175 0.34139 0.38812
C6 C 0.90493 0.32908 0.51193
C7 C 1.03039 0.17577 0.58955
H3 H 0.97792 0.17122 0.68285
C8 C 1.21343 0.03578 0.54764
H4 H 1.31035 -0.08346 0.60764
C9 C 1.27482 0.051 0.42618
H5 H 1.4214 -0.05431 0.39154
C10 C 1.15299 0.20023 0.34845
H6 H 1.20798 0.20929 0.25513
C11 C 0.8306 0.25283 -0.07304
H7 H 0.75765 0.14586 -0.04011
H8 H 0.99498 0.17106 -0.10219
H9 H 0.75886 0.35223 -0.14934
C12 C 0.62782 0.8216 0.13674
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0004_OP_Energy_1.607_Density_1.5392 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   7.4628
_cell_length_b                   13.3040
_cell_length_c                   11.6228
_cell_angle_alpha                90
_cell_angle_beta                 104.158
_cell_angle_gamma                90
_cell_volume                     1118.92
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.06148 0.16082 0.46542
O1 O -0.17211 0.46256 0.01648
O2 O -0.06042 0.48608 0.20684
N1 N 0.01911 0.32498 0.34114
H1 H -0.01319 0.40016 0.33388
N2 N 0.22941 0.50256 0.57646
N3 N -0.08681 0.43159 0.11569
C1 C 0.02574 0.27898 0.44833
C2 C 0.0591 0.26519 0.65425
H2 H 0.09713 0.28996 0.74609
C3 C 0.08467 0.326 0.55841
C4 C -0.01595 0.17315 0.61871
C5 C 0.03791 0.28067 0.23795
C6 C -0.0151 0.33116 0.12641
C7 C 0.00144 0.28399 0.02153
H3 H -0.03776 0.32686 -0.06031
C8 C 0.07269 0.18814 0.02434
H4 H 0.09343 0.152 -0.05505
C9 C 0.12764 0.13806 0.13332
H5 H 0.18811 0.06343 0.13619
C10 C 0.10987 0.18273 0.23736
H6 H 0.1561 0.14298 0.32108
C11 C -0.05409 0.08856 0.69339
H7 H -0.17765 0.0467 0.64905
H8 H 0.06188 0.03548 0.71531
H9 H -0.07476 0.11797 0.77718
C12 C 0.16398 0.42244 0.5696
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0005_YN_Energy_2.313_Density_1.5183 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   4.3061
_cell_length_b                   11.2132
_cell_length_c                   12.4910
_cell_angle_alpha                109.719
_cell_angle_beta                 90.112
_cell_angle_gamma                92.449
_cell_volume                     567.157
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.05918 0.27082 0.1235
O1 O 0.52927 -0.2677 0.07965
O2 O 0.58288 -0.07913 0.06472
N1 N 0.26813 0.10858 0.19319
H1 H 0.39625 0.07281 0.12126
N2 N 0.49881 0.31786 0.4946
N3 N 0.4698 -0.15369 0.11243
C1 C 0.15831 0.22996 0.22034
C2 C 0.0372 0.4408 0.31896
H2 H 0.04191 0.5296 0.38982
C3 C 0.19165 0.33165 0.32198
C4 C -0.10937 0.42238 0.21672
C5 C 0.16601 0.02168 0.24198
C6 C 0.2643 -0.10561 0.20555
C7 C 0.15836 -0.19097 0.25954
H3 H 0.246 -0.28561 0.22954
C8 C -0.0485 -0.15496 0.34725
H4 H -0.12937 -0.22042 0.38961
C9 C -0.15566 -0.03141 0.38072
H5 H -0.32534 -0.00167 0.44766
C10 C -0.05008 0.05478 0.33084
H6 H -0.13842 0.14942 0.35895
C11 C -0.28709 0.51347 0.17985
H7 H -0.14704 0.55612 0.1276
H8 H -0.49375 0.467 0.12905
H9 H -0.36151 0.59001 0.25479
C12 C 0.36055 0.32518 0.41669
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0006_Y04_Energy_2.417_Density_1.5386 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   6.9223
_cell_length_b                   8.1915
_cell_length_c                   10.3271
_cell_angle_alpha                82.282
_cell_angle_beta                 74.689
_cell_angle_gamma                88.246
_cell_volume                     559.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.63226 0.18962 0.51107
O1 O 0.68907 0.80516 0.03433
O2 O 0.75634 0.7338 0.22905
N1 N 0.82284 0.42805 0.30732
H1 H 0.80659 0.54964 0.3227
N2 N 1.33461 0.43198 0.36109
N3 N 0.73251 0.69772 0.11905
C1 C 0.83411 0.30858 0.41402
C2 C 0.95481 0.16654 0.58978
H2 H 1.06343 0.13098 0.64729
C3 C 0.99626 0.28291 0.46981
C4 C 0.76405 0.104 0.62437
C5 C 0.79453 0.39985 0.18638
C6 C 0.75501 0.53095 0.09106
C7 C 0.73624 0.50025 -0.03571
H3 H 0.70678 0.60364 -0.10507
C8 C 0.7542 0.34275 -0.07036
H4 H 0.74065 0.32146 -0.16919
C9 C 0.78939 0.21208 0.0234
H5 H 0.80047 0.08638 -0.001
C10 C 0.80917 0.23988 0.1483
H6 H 0.83775 0.13755 0.21944
C11 C 0.66816 -0.01881 0.74215
H7 H 0.55268 0.0377 0.81757
H8 H 0.59554 -0.11895 0.71182
H9 H 0.78067 -0.07332 0.79189
C12 C 1.1811 0.36526 0.41056
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0007_R05_Energy_2.607_Density_1.5222 New: P21
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
_space_group_name_Hall           'P 2yb'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   10.3906
_cell_length_b                   10.7962
_cell_length_c                   11.3453
_cell_angle_alpha                90
_cell_angle_beta                 117.253
_cell_angle_gamma                90
_cell_volume                     1131.43
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.76409 0.37742 0.67788
O1 O 0.47344 -0.00406 0.1535
O2 O 0.59373 -0.00883 0.36955
N1 N 0.96494 -0.05327 0.69761
N2 N 0.55344 0.04713 0.26038
N3 N 0.72536 0.18587 0.50074
H1 H 0.70012 0.09289 0.49321
C1 C 0.93423 0.04567 0.71784
C2 C 0.93567 0.22827 0.85811
H2 H 1.01136 0.19022 0.95346
C3 C 0.89203 0.16549 0.73517
C4 C 0.79684 0.23503 0.6264
C5 C 0.87556 0.34339 0.8442
C6 C 0.89665 0.4328 0.95126
H3 H 0.96529 0.39064 1.04771
H4 H 0.94799 0.51811 0.94133
H5 H 0.7934 0.45972 0.94827
C7 C 0.68599 0.23893 0.37951
C8 C 0.60193 0.17124 0.26022
C9 C 0.72907 0.35966 0.36617
H6 H 0.79484 0.41262 0.45515
C10 C 0.56557 0.22428 0.13595
H7 H 0.50122 0.16948 0.04824
C11 C 0.69365 0.40969 0.24299
H8 H 0.73141 0.5023 0.23697
C12 C 0.61098 0.34217 0.12663
H9 H 0.583 0.38233 0.03011
S2 S 0.40242 0.61334 0.16124
O3 O 0.25563 0.21713 -0.1288
O4 O 0.18078 0.22031 -0.34265
N4 N 0.23449 0.18695 0.21991
N5 N 0.25599 0.41737 -0.00464
H10 H 0.27102 0.32342 -0.0099
N6 N 0.20037 0.27367 -0.23865
C13 C 0.28098 0.28674 0.22709
C14 C 0.33766 0.40644 0.23319
C15 C 0.42344 0.47328 0.35204
H11 H 0.4515 0.43792 0.45034
C16 C 0.31684 0.47066 0.11909
C17 C 0.4669 0.5867 0.33012
C18 C 0.5626 0.67839 0.42964
H12 H 0.56553 0.65991 0.52565
H13 H 0.67385 0.67197 0.44282
H14 H 0.52702 0.77389 0.39952
C19 C 0.18694 0.47065 -0.12746
C20 C 0.15837 0.40066 -0.24397
C21 C 0.1379 0.59423 -0.14551
H15 H 0.15577 0.64897 -0.05889
C22 C 0.08689 0.45507 -0.37021
H16 H 0.07046 0.39979 -0.45595
C23 C 0.06414 0.64525 -0.27065
H17 H 0.02555 0.74029 -0.28099
C24 C 0.03942 0.57598 -0.38391
H18 H -0.01692 0.61718 -0.48189
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C4 1_555 1_555
S1 C5 1_555 1_555
O1 N2 1_555 1_555
O2 N2 1_555 1_555
N1 C1 1_555 1_555
N2 C8 1_555 1_555
N3 H1 1_555 1_555
N3 C4 1_555 1_555
N3 C7 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C5 1_555 1_555
C3 C4 1_555 1_555
C5 C6 1_555 1_555
C6 H3 1_555 1_555
C6 H4 1_555 1_555
C6 H5 1_555 1_555
C7 C8 1_555 1_555
C7 C9 1_555 1_555
C8 C10 1_555 1_555
C9 H6 1_555 1_555
C9 C11 1_555 1_555
C10 H7 1_555 1_555
C10 C12 1_555 1_555
C11 H8 1_555 1_555
C11 C12 1_555 1_555
C12 H9 1_555 1_555
S2 C16 1_555 1_555
S2 C17 1_555 1_555
O3 N6 1_555 1_555
O4 N6 1_555 1_555
N4 C13 1_555 1_555
N5 H10 1_555 1_555
N5 C16 1_555 1_555
N5 C19 1_555 1_555
N6 C20 1_555 1_555
C13 C14 1_555 1_555
C14 C15 1_555 1_555
C14 C16 1_555 1_555
C15 H11 1_555 1_555
C15 C17 1_555 1_555
C17 C18 1_555 1_555
C18 H12 1_555 1_555
C18 H13 1_555 1_555
C18 H14 1_555 1_555
C19 C20 1_555 1_555
C19 C21 1_555 1_555
C20 C22 1_555 1_555
C21 H15 1_555 1_555
C21 C23 1_555 1_555
C22 H16 1_555 1_555
C22 C24 1_555 1_555
C23 H17 1_555 1_555
C23 C24 1_555 1_555
C24 H18 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0008_Energy_2.682_Density_1.5038 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   15.9214
_cell_length_b                   7.6760
_cell_length_c                   18.7421
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2290.52
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.05909 0.23961 0.04072
O1 O 0.06684 0.77776 0.3227
O2 O 0.0069 0.6093 0.24341
N1 N 0.09295 0.50308 0.13248
H1 H 0.03799 0.49039 0.16035
N2 N 0.1778 0.84599 0.00102
N3 N 0.07131 0.67861 0.27012
C1 C 0.09635 0.44332 0.06271
C2 C 0.11619 0.42627 -0.06126
H2 H 0.13357 0.47392 -0.11373
C3 C 0.12564 0.52826 0.00197
C4 C 0.07956 0.26786 -0.04914
C5 C 0.16052 0.56099 0.17128
C6 C 0.1517 0.64251 0.23943
C7 C 0.22268 0.69368 0.27895
H3 H 0.21278 0.75322 0.33082
C8 C 0.30206 0.66544 0.25238
H4 H 0.35727 0.70195 0.28266
C9 C 0.31159 0.58788 0.18501
H5 H 0.37445 0.56412 0.16452
C10 C 0.24297 0.53886 0.14503
H6 H 0.25215 0.47692 0.09343
C11 C 0.05466 0.13056 -0.10115
H7 H -0.01219 0.09825 -0.09573
H8 H 0.09069 0.01035 -0.09304
H9 H 0.0642 0.17679 -0.15573
C12 C 0.15518 0.70131 0.00196
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0009_Energy_2.706_Density_1.5330 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.5184
_cell_length_b                   8.4231
_cell_length_c                   9.6297
_cell_angle_alpha                94.270
_cell_angle_beta                 102.607
_cell_angle_gamma                107.330
_cell_volume                     561.71
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.59553 0.11294 -0.15019
O1 O 0.73332 0.76141 0.35887
O2 O 0.64785 0.63353 0.13718
N1 N 0.71951 0.35381 0.08469
H1 H 0.6528 0.43567 0.04295
N2 N 1.25282 0.42202 0.1841
N3 N 0.6995 0.634 0.27074
C1 C 0.76743 0.24851 -0.00779
C2 C 0.94428 0.11803 -0.12196
H2 H 1.07287 0.09509 -0.13947
C3 C 0.94878 0.237 -0.00634
C4 C 0.76316 0.04042 -0.20918
C5 C 0.74918 0.35586 0.23053
C6 C 0.72737 0.48567 0.32252
C7 C 0.74492 0.47806 0.4699
H3 H 0.72266 0.57751 0.53525
C8 C 0.79056 0.34738 0.53024
H4 H 0.80152 0.34224 0.64408
C9 C 0.82433 0.22415 0.44278
H5 H 0.86575 0.12256 0.48884
C10 C 0.80344 0.22775 0.2971
H6 H 0.82463 0.12858 0.23043
C11 C 0.70208 -0.0904 -0.33841
H7 H 0.61519 -0.05732 -0.43171
H8 H 0.6161 -0.21241 -0.31805
H9 H 0.82851 -0.10763 -0.36777
C12 C 1.11626 0.33726 0.09733
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0010_PO13_Energy_2.799_Density_1.5686 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.8379
_cell_length_b                   22.7148
_cell_length_c                   12.7109
_cell_angle_alpha                90
_cell_angle_beta                 97.764
_cell_angle_gamma                90
_cell_volume                     1097.94
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.49376 0.07679 0.555
O1 O 0.93032 -0.01377 0.11372
O2 O 0.9592 -0.00159 0.28497
N1 N 0.68467 0.0892 0.36173
H1 H 0.79781 0.04799 0.36728
N2 N 0.96308 0.25511 0.37672
N3 N 0.86173 0.01552 0.19056
C1 C 0.63273 0.11789 0.45421
C2 C 0.64736 0.18438 0.59606
H2 H 0.69537 0.2259 0.63779
C3 C 0.70417 0.17555 0.48815
C4 C 0.538 0.13509 0.64394
C5 C 0.58798 0.10582 0.25824
C6 C 0.67143 0.06974 0.1728
C7 C 0.57097 0.08638 0.06659
H3 H 0.64299 0.05761 0.00489
C8 C 0.38601 0.13778 0.04269
H4 H 0.30463 0.15075 -0.03914
C9 C 0.29902 0.17307 0.1259
H5 H 0.14722 0.21306 0.10772
C10 C 0.3973 0.15785 0.23092
H6 H 0.3205 0.18568 0.29326
C11 C 0.46868 0.12785 0.7556
H7 H 0.64329 0.09454 0.79737
H8 H 0.19774 0.11388 0.75962
H9 H 0.51485 0.16988 0.79721
C12 C 0.84372 0.21913 0.42697
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0011_Energy_2.972_Density_1.5307 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.2117
_cell_length_b                   9.1471
_cell_length_c                   12.1349
_cell_angle_alpha                90
_cell_angle_beta                 96.964
_cell_angle_gamma                90
_cell_volume                     1125.13
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.85102 0.5055 0.14355
O1 O 1.03571 0.28806 0.6556
O2 O 1.01843 0.24571 0.47713
N1 N 0.83551 0.36991 0.34107
H1 H 0.92164 0.31136 0.35276
N2 N 0.49798 0.19123 0.2856
N3 N 0.97976 0.30811 0.55997
C1 C 0.77537 0.39834 0.23383
C2 C 0.62877 0.39182 0.06954
H2 H 0.54098 0.36219 0.01454
C3 C 0.65481 0.34706 0.18268
C4 C 0.72719 0.47629 0.03547
C5 C 0.79798 0.43004 0.43581
C6 C 0.86792 0.40376 0.54317
C7 C 0.82982 0.47287 0.63776
H3 H 0.88757 0.45079 0.71707
C8 C 0.72332 0.56616 0.62922
H4 H 0.6951 0.62186 0.70165
C9 C 0.65197 0.58998 0.52442
H5 H 0.56671 0.66208 0.51751
C10 C 0.68808 0.52446 0.43023
H6 H 0.63349 0.54744 0.3495
C11 C 0.73482 0.53776 -0.07715
H7 H 0.82401 0.49982 -0.11051
H8 H 0.73966 0.65744 -0.0763
H9 H 0.64839 0.50205 -0.13279
C12 C 0.56925 0.26093 0.23853
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0012_ON_Energy_3.016_Density_1.5208 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.7387
_cell_length_b                   18.7313
_cell_length_c                   16.1709
_cell_angle_alpha                90
_cell_angle_beta                 90.419
_cell_angle_gamma                90
_cell_volume                     1132.43
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.8589 0.09627 0.43077
O1 O 0.50897 0.12444 0.02849
O2 O 0.63661 0.19399 0.13317
N1 N 0.90799 0.14142 0.26796
H1 H 0.82248 0.18425 0.23304
N2 N 1.40501 0.30618 0.28189
N3 N 0.64217 0.13369 0.09844
C1 C 0.98289 0.15225 0.35054
C2 C 1.14174 0.21659 0.47052
H2 H 1.25538 0.26059 0.50568
C3 C 1.13277 0.21468 0.38228
C4 C 1.00631 0.15621 0.50587
C5 C 0.9318 0.07918 0.22375
C6 C 0.8031 0.0744 0.14064
C7 C 0.82814 0.01008 0.09661
H3 H 0.72545 0.00901 0.03385
C8 C 0.98233 -0.04943 0.13182
H4 H 1.0045 -0.09856 0.09662
C9 C 1.11483 -0.04534 0.21306
H5 H 1.24556 -0.09176 0.24002
C10 C 1.08901 0.01724 0.2578
H6 H 1.20095 0.02007 0.31993
C11 C 0.97896 0.13803 0.59528
H7 H 0.70015 0.13647 0.61575
H8 H 1.09931 0.08587 0.60917
H9 H 1.11648 0.17842 0.63269
C12 C 1.2778 0.26649 0.32891
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0013_Energy_3.045_Density_1.5247 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.5529
_cell_length_b                   8.1380
_cell_length_c                   10.8924
_cell_angle_alpha                95.744
_cell_angle_beta                 103.926
_cell_angle_gamma                116.495
_cell_volume                     564.751
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.39681 0.1862 0.12671
O1 O 0.77738 0.89762 0.61023
O2 O 0.77343 0.85465 0.40789
N1 N 0.70785 0.53088 0.28628
H1 H 0.74338 0.66884 0.28839
N2 N 1.02151 0.74119 0.07329
N3 N 0.77238 0.80077 0.5126
C1 C 0.62225 0.40306 0.16726
C2 C 0.55032 0.29142 -0.05584
H2 H 0.57481 0.29291 -0.14997
C3 C 0.68713 0.43903 0.05887
C4 C 0.38664 0.14546 -0.03517
C5 C 0.72928 0.49135 0.40675
C6 C 0.76418 0.62236 0.51894
C7 C 0.7875 0.57888 0.64142
H3 H 0.81254 0.68263 0.72374
C8 C 0.77958 0.40966 0.65571
H4 H 0.80333 0.37828 0.75101
C9 C 0.7463 0.27929 0.54633
H5 H 0.744 0.14684 0.55716
C10 C 0.72092 0.31921 0.42513
H6 H 0.69848 0.21839 0.34179
C11 C 0.2126 -0.02785 -0.13212
H7 H 0.06202 -0.03446 -0.13921
H8 H 0.20476 -0.15685 -0.10584
H9 H 0.23319 -0.02412 -0.22809
C12 C 0.86869 0.60441 0.0652
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0014_Energy_3.392_Density_1.5376 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.7313
_cell_length_b                   14.5850
_cell_length_c                   20.5909
_cell_angle_alpha                90
_cell_angle_beta                 91.755
_cell_angle_gamma                90
_cell_volume                     1120.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.89774 0.15262 0.34491
O1 O 0.46581 -0.16017 0.13243
O2 O 0.7192 -0.15887 0.22968
N1 N 0.98415 -0.00754 0.27595
H1 H 0.92778 -0.07652 0.27979
N2 N 1.4762 -0.15634 0.39463
N3 N 0.64957 -0.12114 0.17574
C1 C 1.04323 0.04164 0.33229
C2 C 1.18339 0.06748 0.44252
H2 H 1.28798 0.05231 0.49101
C3 C 1.19219 0.00457 0.38949
C4 C 1.03423 0.15019 0.42632
C5 C 0.9397 0.0251 0.21371
C6 C 0.78084 -0.03054 0.16355
C7 C 0.73758 0.00307 0.09988
H3 H 0.613 -0.04178 0.06369
C8 C 0.84837 0.09031 0.08463
H4 H 0.81425 0.11566 0.03522
C9 C 1.00735 0.1458 0.1333
H5 H 1.10385 0.21411 0.12188
C10 C 1.05083 0.11402 0.19623
H6 H 1.18226 0.15767 0.23253
C11 C 0.98819 0.23092 0.46949
H7 H 0.70441 0.24465 0.47749
H8 H 1.1045 0.29291 0.44861
H9 H 1.12029 0.21698 0.51667
C12 C 1.343 -0.08385 0.39255
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0015_Energy_3.644_Density_1.5502 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   8.2532
_cell_length_b                   8.7179
_cell_length_c                   15.4546
_cell_angle_alpha                90
_cell_angle_beta                 92.444
_cell_angle_gamma                90
_cell_volume                     1110.96
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.81532 0.37288 0.12015
O1 O 0.23556 -0.13122 0.09349
O2 O 0.35899 0.06408 0.15525
N1 N 0.67217 0.09907 0.1487
H1 H 0.56228 0.14612 0.16297
N2 N 1.01251 -0.10875 0.27606
N3 N 0.3615 -0.059 0.11351
C1 C 0.81074 0.18824 0.16044
C2 C 1.07344 0.27543 0.19967
H2 H 1.19672 0.26792 0.2266
C3 C 0.95917 0.15225 0.20183
C4 C 1.01325 0.40318 0.15815
C5 C 0.66388 -0.03724 0.10392
C6 C 0.51497 -0.11734 0.08721
C7 C 0.51012 -0.25437 0.03941
H3 H 0.39276 -0.30884 0.02861
C8 C 0.64851 -0.31357 0.00555
H4 H 0.64229 -0.41626 -0.03421
C9 C 0.79551 -0.23507 0.02035
H5 H 0.90556 -0.27696 -0.00784
C10 C 0.80355 -0.10203 0.06871
H6 H 0.91923 -0.04369 0.0779
C11 C 1.09654 0.55154 0.14239
H7 H 1.03597 0.64911 0.17196
H8 H 1.1027 0.57662 0.07298
H9 H 1.22048 0.54576 0.17004
C12 C 0.99002 0.00969 0.24248
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0016_Energy_3.747_Density_1.5045 New: P212121
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
_space_group_name_Hall           'P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a                   7.4690
_cell_length_b                   9.1195
_cell_length_c                   16.8056
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1144.69
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.38868 0.03886 0.07794
O1 O 0.27084 0.58002 -0.18867
O2 O 0.27559 0.35094 -0.15025
N1 N 0.33539 0.29569 -0.00016
H1 H 0.30214 0.25657 -0.05533
N2 N 0.02546 0.49379 0.13836
N3 N 0.3124 0.48393 -0.13967
C1 C 0.30387 0.21321 0.06764
C2 C 0.20478 0.14073 0.19421
H2 H 0.1331 0.14948 0.25021
C3 C 0.20618 0.253 0.13491
C4 C 0.29651 0.01729 0.17183
C5 C 0.41015 0.43346 -0.00013
C6 C 0.40323 0.5267 -0.06803
C7 C 0.48089 0.66664 -0.06669
H3 H 0.47231 0.73493 -0.1194
C8 C 0.56769 0.71629 0.00039
H4 H 0.63068 0.82344 -0.00037
C9 C 0.57478 0.62663 0.06821
H5 H 0.6441 0.66444 0.12135
C10 C 0.49699 0.48915 0.06815
H6 H 0.50403 0.42042 0.12089
C11 C 0.31968 -0.12197 0.21699
H7 H 0.27592 -0.21797 0.18273
H8 H 0.46043 -0.14002 0.2331
H9 H 0.23961 -0.11757 0.27139
C12 C 0.10895 0.38558 0.13845
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0017_Energy_3.785_Density_1.5449 New: P212121
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
_space_group_name_Hall           'P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a                   3.8487
_cell_length_b                   15.6016
_cell_length_c                   18.5651
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1114.76
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.27064 0.4101 0.34858
O1 O -0.10373 0.10093 0.09953
O2 O 0.17735 0.11667 0.20099
N1 N 0.20728 0.26478 0.26229
H1 H 0.25099 0.19937 0.25831
N2 N 0.67716 0.10088 0.36251
N3 N 0.00299 0.14727 0.1495
C1 C 0.3219 0.30402 0.3239
C2 C 0.5846 0.31174 0.43808
H2 H 0.72781 0.2886 0.4845
C3 C 0.50065 0.25905 0.37782
C4 C 0.47701 0.39466 0.43097
C5 C 0.02684 0.29482 0.20405
C6 C -0.07453 0.23715 0.14778
C7 C -0.25588 0.26714 0.08712
H3 H -0.32754 0.22073 0.04614
C8 C -0.34193 0.35251 0.08055
H4 H -0.4829 0.37485 0.03342
C9 C -0.24975 0.40955 0.13585
H5 H -0.32237 0.47682 0.13265
C10 C -0.06936 0.38156 0.1957
H6 H 0.00021 0.42852 0.23633
C11 C 0.53203 0.46657 0.48222
H7 H 0.6662 0.52023 0.45618
H8 H 0.28694 0.49086 0.50417
H9 H 0.68871 0.44361 0.52748
C12 C 0.59538 0.17242 0.37049
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0018_Energy_4.124_Density_1.5404 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   12.9890
_cell_length_b                   8.0724
_cell_length_c                   21.4394
_cell_angle_alpha                90
_cell_angle_beta                 95.917
_cell_angle_gamma                90
_cell_volume                     2236
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.43708 0.68847 0.03979
O1 O 0.42221 0.89764 0.32715
O2 O 0.3682 1.01011 0.23694
N1 N 0.34233 0.82608 0.13724
H1 H 0.34072 0.93875 0.15963
N2 N 0.2113 1.1841 0.07095
N3 N 0.3877 0.88461 0.27118
C1 C 0.35927 0.82624 0.07502
C2 C 0.36704 0.93807 -0.02602
H2 H 0.3529 1.02873 -0.06335
C3 C 0.32704 0.95345 0.03338
C4 C 0.42683 0.80013 -0.03001
C5 C 0.35133 0.69596 0.17857
C6 C 0.37103 0.72208 0.24457
C7 C 0.38051 0.58749 0.28625
H3 H 0.39386 0.61488 0.33605
C8 C 0.37154 0.42734 0.2639
H4 H 0.37872 0.3223 0.29567
C9 C 0.35138 0.40006 0.19921
H5 H 0.34149 0.27448 0.18144
C10 C 0.3411 0.53087 0.15759
H6 H 0.3218 0.50718 0.1079
C11 C 0.48039 0.74058 -0.08392
H7 H 0.56353 0.72306 -0.07068
H8 H 0.44942 0.62103 -0.10155
H9 H 0.47021 0.83178 -0.1219
C12 C 0.26344 1.08127 0.05215
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0019_Energy_4.167_Density_1.5226 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.8831
_cell_length_b                   13.8710
_cell_length_c                   6.9735
_cell_angle_alpha                90
_cell_angle_beta                 100.244
_cell_angle_gamma                90
_cell_volume                     1131.12
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.01227 0.72384 0.47226
O1 O 0.54349 0.59165 0.67919
O2 O 0.37245 0.53184 0.66931
N1 N 0.19631 0.64237 0.62784
H1 H 0.23744 0.5768 0.65329
N2 N 0.12456 0.44129 0.9108
N3 N 0.43865 0.60271 0.66372
C1 C 0.07933 0.64376 0.61084
C2 C -0.10329 0.5867 0.63887
H2 H -0.16541 0.54019 0.68919
C3 C 0.01739 0.57368 0.69183
C4 C -0.13287 0.66477 0.521
C5 C 0.27198 0.71693 0.62978
C6 C 0.39146 0.69824 0.64334
C7 C 0.46937 0.77422 0.64523
H3 H 0.5589 0.75591 0.65539
C8 C 0.43325 0.86875 0.63784
H4 H 0.49481 0.927 0.64518
C9 C 0.31658 0.88834 0.62832
H5 H 0.28742 0.96276 0.6242
C10 C 0.23786 0.81458 0.62356
H6 H 0.1482 0.83193 0.61889
C11 C -0.24867 0.69834 0.42758
H7 H -0.26431 0.67922 0.27222
H8 H -0.25741 0.77683 0.43869
H9 H -0.31396 0.66248 0.49499
C12 C 0.07324 0.50032 0.81227
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0020_Energy_4.239_Density_1.4907 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.9206
_cell_length_b                   4.0658
_cell_length_c                   20.6271
_cell_angle_alpha                90
_cell_angle_beta                 98.292
_cell_angle_gamma                90
_cell_volume                     1155.26
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.29632 1.06901 -0.07255
O1 O 0.59652 0.44435 0.16654
O2 O 0.5131 0.43116 0.0682
N1 N 0.34995 0.75093 0.0413
H1 H 0.4065 0.6327 0.02437
N2 N 0.09635 0.51389 0.08395
N3 N 0.52362 0.52086 0.1274
C1 C 0.27295 0.86012 -0.00401
C2 C 0.11798 0.9632 -0.06214
H2 H 0.0393 0.95214 -0.07211
C3 C 0.17312 0.82105 -0.00517
C4 C 0.17465 1.10522 -0.10345
C5 C 0.36581 0.82795 0.10663
C6 C 0.44936 0.71756 0.14954
C7 C 0.46244 0.79783 0.2165
H3 H 0.52671 0.70306 0.24666
C8 C 0.39574 0.98896 0.24248
H4 H 0.40529 1.04548 0.29459
C9 C 0.31482 1.10691 0.20029
H5 H 0.26237 1.26473 0.21926
C10 C 0.29993 1.02836 0.13463
H6 H 0.23702 1.12697 0.10356
C11 C 0.14396 1.26668 -0.16802
H7 H 0.16211 1.11805 -0.20904
H8 H 0.17914 1.50647 -0.17086
H9 H 0.06533 1.30422 -0.17491
C12 C 0.13109 0.65217 0.04346
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0021_Energy_4.241_Density_1.5430 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.7584
_cell_length_b                   13.6314
_cell_length_c                   21.8606
_cell_angle_alpha                90
_cell_angle_beta                 94.719
_cell_angle_gamma                90
_cell_volume                     1116.17
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.26788 0.29428 0.35891
O1 O 0.25351 -0.00767 0.12764
O2 O 0.27704 -0.01716 0.22777
N1 N 0.07161 0.12912 0.29216
H1 H 0.15566 0.05767 0.28896
N2 N -0.18092 -0.0434 0.41475
N3 N 0.18634 0.027 0.17813
C1 C 0.11226 0.17558 0.34845
C2 C 0.16183 0.19535 0.45566
H2 H 0.14395 0.17282 0.50303
C3 C 0.06901 0.1315 0.40494
C4 C 0.27111 0.28605 0.43808
C5 C -0.03502 0.16986 0.2362
C6 C 0.00922 0.11954 0.18004
C7 C -0.10897 0.1618 0.12332
H3 H -0.07203 0.11941 0.0824
C8 C -0.26659 0.25292 0.12038
H4 H -0.35703 0.28618 0.07672
C9 C -0.30974 0.30346 0.17519
H5 H -0.44049 0.37459 0.17326
C10 C -0.19755 0.26311 0.23135
H6 H -0.24046 0.30388 0.27271
C11 C 0.38118 0.37269 0.47668
H7 H 0.66243 0.39092 0.47297
H8 H 0.22639 0.43819 0.46234
H9 H 0.34387 0.35744 0.52484
C12 C -0.06421 0.03546 0.4105
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0022_Energy_4.258_Density_1.5541 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   12.1561
_cell_length_b                   3.8396
_cell_length_c                   24.4929
_cell_angle_alpha                90
_cell_angle_beta                 104.227
_cell_angle_gamma                90
_cell_volume                     1108.13
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.14398 -0.04162 -0.01599
O1 O 0.00974 0.63066 0.19947
O2 O 0.01047 0.52703 0.11193
N1 N 0.18097 0.22506 0.08751
H1 H 0.09969 0.32419 0.07772
N2 N 0.50078 0.51237 0.10678
N3 N 0.05536 0.50088 0.16433
C1 C 0.22982 0.14073 0.04401
C2 C 0.34707 0.10637 -0.01901
H2 H 0.423 0.14818 -0.03396
C3 C 0.33789 0.20405 0.03612
C4 C 0.24934 -0.02597 -0.0526
C5 C 0.22341 0.19124 0.14456
C6 C 0.16166 0.32185 0.18294
C7 C 0.20386 0.28457 0.24134
H3 H 0.15266 0.38581 0.26828
C8 C 0.30629 0.12113 0.26302
H4 H 0.34006 0.09339 0.3082
C9 C 0.3669 -0.01153 0.22567
H5 H 0.44627 -0.14955 0.24217
C10 C 0.32708 0.02201 0.16802
H6 H 0.37515 -0.08974 0.14039
C11 C 0.22743 -0.13648 -0.11256
H7 H 0.15713 0.01251 -0.13906
H8 H 0.20426 -0.41221 -0.11784
H9 H 0.30429 -0.09525 -0.12746
C12 C 0.42639 0.37119 0.07525
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0023_ORP_Energy_4.290_Density_1.5081 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   12.6188
_cell_length_b                   8.0008
_cell_length_c                   22.6224
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2283.97
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.69117 0.06231 0.02311
O1 O 0.63286 -0.16633 0.30732
O2 O 0.61708 -0.27043 0.2187
N1 N 0.61764 -0.08035 0.12714
H1 H 0.60986 -0.194 0.14832
N2 N 0.46943 -0.44075 0.07868
N3 N 0.62513 -0.14689 0.25322
C1 C 0.62228 -0.07917 0.0665
C2 C 0.6018 -0.18382 -0.03027
H2 H 0.57471 -0.27047 -0.06402
C3 C 0.579 -0.20493 0.03115
C4 C 0.66079 -0.04454 -0.04187
C5 C 0.62255 0.04954 0.16655
C6 C 0.62545 0.01897 0.2289
C7 C 0.62825 0.15211 0.26927
H3 H 0.6286 0.12189 0.31607
C8 C 0.62817 0.3153 0.24949
H4 H 0.62956 0.41921 0.28037
C9 C 0.6249 0.34667 0.18859
H5 H 0.62203 0.4746 0.17279
C10 C 0.62265 0.21758 0.14812
H6 H 0.61669 0.2467 0.10137
C11 C 0.69639 0.02149 -0.10006
H7 H 0.78299 0.02863 -0.10292
H8 H 0.66524 0.14757 -0.10817
H9 H 0.6681 -0.06212 -0.13503
C12 C 0.51894 -0.33546 0.0559
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0024_Energy_4.371_Density_1.5176 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   7.8387
_cell_length_b                   19.7323
_cell_length_c                   8.0681
_cell_angle_alpha                90
_cell_angle_beta                 114.586
_cell_angle_gamma                90
_cell_volume                     1134.8
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.23181 0.03971 1.08316
O1 O -0.23096 0.27196 0.45569
O2 O -0.1807 0.16276 0.48073
N1 N 0.10064 0.11261 0.76028
H1 H -0.01225 0.1059 0.63712
N2 N 0.20975 0.00082 0.4542
N3 N -0.13528 0.22241 0.53793
C1 C 0.1883 0.05541 0.85791
C2 C 0.29489 -0.05722 0.90374
H2 H 0.33226 -0.10594 0.86587
C3 C 0.2299 -0.00167 0.78061
C4 C 0.30696 -0.04255 1.07397
C5 C 0.14495 0.17904 0.80778
C6 C 0.03173 0.23349 0.70169
C7 C 0.08253 0.30114 0.7527
H3 H -0.00841 0.34079 0.66838
C8 C 0.2436 0.31653 0.90483
H4 H 0.28088 0.36919 0.94126
C9 C 0.35714 0.26355 1.00945
H5 H 0.48565 0.27414 1.12951
C10 C 0.30807 0.19677 0.96278
H6 H 0.39721 0.15648 1.04569
C11 C 0.37678 -0.08793 1.23609
H7 H 0.26108 -0.11283 1.25474
H8 H 0.45812 -0.06029 1.36176
H9 H 0.46435 -0.12744 1.21598
C12 C 0.21719 -0.00137 0.60163
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0025_Energy_4.460_Density_1.5689 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   3.8237
_cell_length_b                   11.9252
_cell_length_c                   12.6557
_cell_angle_alpha                105.246
_cell_angle_beta                 97.535
_cell_angle_gamma                93.817
_cell_volume                     548.873
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.51205 0.34712 0.51345
O1 O -0.30471 0.52379 0.12106
O2 O -0.1335 0.50593 0.28671
N1 N 0.14728 0.32385 0.31295
H1 H 0.07863 0.40762 0.34023
N2 N -0.24846 -0.00654 0.24629
N3 N -0.16464 0.46786 0.18198
C1 C 0.25587 0.26626 0.3907
C2 C 0.31301 0.1347 0.49939
H2 H 0.26939 0.0523 0.51936
C3 C 0.17018 0.15226 0.39527
C4 C 0.49962 0.23179 0.57311
C5 C 0.11223 0.28723 0.19942
C6 C -0.03836 0.35827 0.13378
C7 C -0.07138 0.32245 0.01764
H3 H -0.18877 0.37922 -0.02828
C8 C 0.04357 0.21814 -0.03506
H4 H 0.02187 0.18989 -0.12466
C9 C 0.19506 0.14837 0.02844
H5 H 0.29174 0.06724 -0.01347
C10 C 0.22882 0.18156 0.14278
H6 H 0.3538 0.12689 0.1898
C11 C 0.66789 0.24568 0.68937
H7 H 0.56298 0.31615 0.74755
H8 H 0.95568 0.26718 0.70038
H9 H 0.61185 0.16417 0.71144
C12 C -0.05657 0.06588 0.31282
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0026_Energy_4.469_Density_1.5269 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   8.0718
_cell_length_b                   11.7121
_cell_length_c                   12.2095
_cell_angle_alpha                90
_cell_angle_beta                 102.277
_cell_angle_gamma                90
_cell_volume                     1127.86
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.23558 -0.06377 0.36193
O1 O 0.27256 -0.08661 -0.16674
O2 O 0.39125 -0.11258 0.00965
N1 N 0.30245 0.01321 0.16581
H1 H 0.36569 -0.05819 0.14797
N2 N 0.47522 0.31043 0.25542
N3 N 0.2954 -0.05771 -0.0669
C1 C 0.30278 0.03637 0.27731
C2 C 0.3405 0.12708 0.45304
H2 H 0.37941 0.19481 0.51381
C3 C 0.35572 0.13467 0.33881
C4 C 0.27651 0.02456 0.47839
C5 C 0.20903 0.07101 0.07607
C6 C 0.20679 0.04062 -0.03744
C7 C 0.10966 0.10272 -0.12689
H3 H 0.11428 0.07554 -0.21114
C8 C 0.01056 0.19338 -0.10786
H4 H -0.06529 0.24098 -0.17731
C9 C 0.00711 0.22183 0.00326
H5 H -0.0736 0.2909 0.02036
C10 C 0.10334 0.16308 0.09233
H6 H 0.09619 0.18577 0.17743
C11 C 0.24211 -0.01388 0.58776
H7 H 0.28662 -0.10112 0.60885
H8 H 0.10592 -0.01193 0.58787
H9 H 0.30775 0.04235 0.65463
C12 C 0.42153 0.23034 0.29267
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0027_Energy_4.516_Density_1.5169 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   17.3712
_cell_length_b                   4.2339
_cell_length_c                   17.3276
_cell_angle_alpha                90
_cell_angle_beta                 117.013
_cell_angle_gamma                90
_cell_volume                     1135.38
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.2577 0.55763 0.25436
O1 O -0.0274 -0.08726 0.35441
O2 O 0.06147 -0.12088 0.29725
N1 N 0.1971 0.23432 0.3508
H1 H 0.14952 0.11187 0.3008
N2 N 0.40762 -0.00146 0.54453
N3 N 0.04114 -0.0138 0.35286
C1 C 0.26868 0.3428 0.34363
C2 C 0.41181 0.45589 0.37234
H2 H 0.48173 0.44642 0.40802
C3 C 0.35579 0.30726 0.4014
C4 C 0.36873 0.60012 0.29354
C5 C 0.1761 0.31367 0.41584
C6 C 0.09992 0.19909 0.41777
C7 C 0.07962 0.28808 0.48427
H3 H 0.02091 0.19519 0.48287
C8 C 0.13257 0.48909 0.54949
H4 H 0.116 0.55531 0.60072
C9 C 0.2066 0.60893 0.547
H5 H 0.24744 0.77979 0.595
C10 C 0.22818 0.5225 0.48249
H6 H 0.28526 0.62369 0.4819
C11 C 0.40667 0.77097 0.24356
H7 H 0.40044 0.63841 0.18649
H8 H 0.37618 1.00204 0.22093
H9 H 0.47542 0.81115 0.28606
C12 C 0.38462 0.13754 0.47962
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0028_Energy_4.593_Density_1.5479 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   3.7811
_cell_length_b                   16.5225
_cell_length_c                   17.8134
_cell_angle_alpha                90
_cell_angle_beta                 91.293
_cell_angle_gamma                90
_cell_volume                     1112.58
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.26247 0.43298 0.08424
O1 O 0.52616 0.02621 0.12813
O2 O 0.59442 0.13949 0.19021
N1 N 0.38933 0.27441 0.13152
H1 H 0.50052 0.23814 0.17334
N2 N 0.88486 0.29288 0.30127
N3 N 0.48272 0.10064 0.13316
C1 C 0.41253 0.35615 0.1427
C2 C 0.56581 0.4754 0.20855
H2 H 0.67778 0.51104 0.25444
C3 C 0.57516 0.3892 0.20718
C4 C 0.40582 0.50845 0.14631
C5 C 0.25795 0.22899 0.07312
C6 C 0.30536 0.14307 0.07322
C7 C 0.18582 0.09617 0.01211
H3 H 0.23908 0.03179 0.01413
C8 C 0.00996 0.13098 -0.04821
H4 H -0.0831 0.09397 -0.09502
C9 C -0.04762 0.21484 -0.04823
H5 H -0.19181 0.24205 -0.09527
C10 C 0.07474 0.26249 0.01063
H6 H 0.0222 0.32706 0.00917
C11 C 0.33824 0.59528 0.12869
H7 H 0.44305 0.61252 0.07391
H8 H 0.0543 0.60909 0.12769
H9 H 0.46351 0.63372 0.17175
C12 C 0.74273 0.33869 0.26078
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0029_Energy_4.723_Density_1.5638 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.9740
_cell_length_b                   12.0426
_cell_length_c                   23.0334
_cell_angle_alpha                90
_cell_angle_beta                 92.436
_cell_angle_gamma                90
_cell_volume                     1101.32
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 1.02812 0.54115 0.42023
O1 O 0.16236 0.12438 0.50999
O2 O 0.44546 0.27995 0.5099
N1 N 0.73342 0.34191 0.41711
H1 H 0.67243 0.35195 0.45982
N2 N 0.3356 0.3498 0.25829
N3 N 0.36031 0.18844 0.4866
C1 C 0.80702 0.43514 0.38538
C2 C 0.81102 0.57815 0.31601
H2 H 0.74646 0.61949 0.27512
C3 C 0.70659 0.46734 0.32904
C4 C 0.98386 0.62984 0.36091
C5 C 0.67375 0.23538 0.39775
C6 C 0.49403 0.1582 0.43193
C7 C 0.43456 0.04925 0.41256
H3 H 0.29128 -0.0054 0.43966
C8 C 0.55359 0.01446 0.36023
H4 H 0.51093 -0.06992 0.34511
C9 C 0.73469 0.08898 0.32669
H5 H 0.83574 0.06086 0.28608
C10 C 0.79322 0.19696 0.34471
H6 H 0.94175 0.25225 0.31868
C11 C 1.11885 0.74509 0.36371
H7 H 1.00479 0.79277 0.39845
H8 H 1.39184 0.74506 0.37277
H9 H 1.06353 0.78638 0.32206
C12 C 0.50427 0.40281 0.29048
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0030_Energy_4.749_Density_1.5642 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   11.9197
_cell_length_b                   3.8850
_cell_length_c                   24.4641
_cell_angle_alpha                90
_cell_angle_beta                 103.632
_cell_angle_gamma                90
_cell_volume                     1100.97
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.40766 0.5664 0.4256
O1 O 0.88749 -0.2661 0.49755
O2 O 0.72186 -0.03188 0.49941
N1 N 0.60238 0.27849 0.41224
H1 H 0.61918 0.20044 0.45367
N2 N 0.48929 -0.05775 0.25589
N3 N 0.80356 -0.08464 0.47535
C1 C 0.49068 0.36427 0.38593
C2 C 0.30636 0.3997 0.32511
H2 H 0.24063 0.35727 0.28664
C3 C 0.42375 0.29043 0.3323
C4 C 0.28313 0.54847 0.37184
C5 C 0.69739 0.23998 0.39005
C6 C 0.7979 0.06515 0.42114
C7 C 0.89562 0.02669 0.39906
H3 H 0.9692 -0.10929 0.42438
C8 C 0.89649 0.15897 0.3469
H4 H 0.97134 0.13092 0.32921
C9 C 0.79942 0.33794 0.31655
H5 H 0.80205 0.45299 0.27632
C10 C 0.70196 0.3777 0.33734
H6 H 0.62912 0.5252 0.31365
C11 C 0.17062 0.67539 0.38035
H7 H 0.14436 0.53158 0.41395
H8 H 0.17536 0.94739 0.39247
H9 H 0.10447 0.64359 0.34119
C12 C 0.4613 0.10234 0.29085
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0031_Energy_4.751_Density_1.5197 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.9335
_cell_length_b                   8.1354
_cell_length_c                   21.0642
_cell_angle_alpha                90
_cell_angle_beta                 108.340
_cell_angle_gamma                90
_cell_volume                     2266.44
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.12285 0.29207 0.05482
O1 O 0.17145 -0.175 0.30485
O2 O 0.07016 -0.16272 0.20185
N1 N 0.04257 0.11476 0.13726
H1 H 0.02779 -0.00862 0.13869
N2 N -0.22074 0.03467 0.02581
N3 N 0.12433 -0.09418 0.25486
C1 C 0.02839 0.18838 0.07571
C2 C -0.04394 0.24052 -0.03908
H2 H -0.10234 0.24028 -0.08747
C3 C -0.05718 0.17165 0.02
C4 C 0.04933 0.30951 -0.02853
C5 C 0.09161 0.18127 0.19881
C6 C 0.13136 0.08181 0.25702
C7 C 0.18092 0.15311 0.31945
H3 H 0.21042 0.07222 0.36214
C8 C 0.18936 0.32159 0.32606
H4 H 0.22526 0.37618 0.37493
C9 C 0.14947 0.42167 0.26949
H5 H 0.15352 0.55495 0.27431
C10 C 0.10322 0.35276 0.20746
H6 H 0.07237 0.43143 0.16421
C11 C 0.08885 0.38943 -0.07887
H7 H 0.16217 0.33795 -0.07744
H8 H 0.0995 0.52187 -0.06993
H9 H 0.03595 0.36847 -0.12899
C12 C -0.14649 0.09558 0.0228
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0032_R18_Energy_4.860_Density_1.5207 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   8.1924
_cell_length_b                   11.4644
_cell_length_c                   12.6294
_cell_angle_alpha                88.528
_cell_angle_beta                 72.925
_cell_angle_gamma                87.634
_cell_volume                     1132.8
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.60982 0.43509 0.34239
O1 O 0.53105 0.28731 -0.03777
O2 O 0.32692 0.3473 -0.10729
N1 N 0.54984 0.37187 0.14568
H1 H 0.59404 0.32347 0.07402
N2 N 0.93453 0.20751 0.00174
N3 N 0.39633 0.34789 -0.03199
C1 C 0.39771 0.42921 0.15106
C2 C 0.17132 0.48265 0.06478
H2 H 0.12339 0.47295 -0.00575
C3 C 0.32247 0.41962 0.06286
C4 C 0.08885 0.55305 0.15259
H3 H -0.02814 0.60184 0.15348
C5 C 0.15844 0.56063 0.24106
H4 H 0.09246 0.61426 0.3116
C6 C 0.30873 0.50079 0.24014
H5 H 0.359 0.50989 0.30977
C7 C 0.65213 0.37073 0.21421
C8 C 0.81088 0.31047 0.18858
C9 C 0.89195 0.31598 0.2738
H6 H 1.01588 0.27444 0.26767
C10 C 0.80002 0.38001 0.36242
C11 C 0.88059 0.25292 0.08727
C12 C 0.84416 0.40612 0.46529
H7 H 0.84577 0.50062 0.47671
H8 H 0.97077 0.36753 0.46016
H9 H 0.75244 0.3689 0.53887
S2 S 0.77442 0.09011 0.51565
O3 O 0.27432 0.2095 0.33723
O4 O 0.26162 0.15829 0.1744
N4 N 0.52749 0.13954 0.40683
H10 H 0.41218 0.18342 0.4116
N5 N 0.33731 0.15612 0.24683
N6 N 0.19641 0.29923 0.60049
C13 C 0.58949 0.08333 0.30812
C14 C 0.49642 0.09175 0.22816
C15 C 0.55815 0.03494 0.1263
H11 H 0.48296 0.04671 0.0689
C16 C 0.70793 -0.03153 0.10142
H12 H 0.75601 -0.07544 0.02248
C17 C 0.80019 -0.04091 0.17912
H13 H 0.91839 -0.09349 0.1588
C18 C 0.74299 0.01542 0.27939
H14 H 0.81761 0.00626 0.33749
C19 C 0.58561 0.14703 0.49729
C20 C 0.4913 0.20678 0.59259
C21 C 0.57283 0.20407 0.67813
H15 H 0.5162 0.24416 0.75821
C22 C 0.72647 0.14411 0.64996
C23 C 0.33013 0.25888 0.59973
C24 C 0.84709 0.12343 0.71727
H16 H 0.87526 0.03008 0.72754
H17 H 0.78981 0.15986 0.79984
H18 H 0.96856 0.16621 0.67953
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C7 1_555 1_555
S1 C10 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C7 1_555 1_555
N2 C11 1_555 1_555
N3 C3 1_555 1_555
C1 C3 1_555 1_555
C1 C6 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C4 H3 1_555 1_555
C4 C5 1_555 1_555
C5 H4 1_555 1_555
C5 C6 1_555 1_555
C6 H5 1_555 1_555
C7 C8 1_555 1_555
C8 C9 1_555 1_555
C8 C11 1_555 1_555
C9 H6 1_555 1_555
C9 C10 1_555 1_555
C10 C12 1_555 1_555
C12 H7 1_555 1_555
C12 H8 1_555 1_555
C12 H9 1_555 1_555
S2 C19 1_555 1_555
S2 C22 1_555 1_555
O3 N5 1_555 1_555
O4 N5 1_555 1_555
N4 H10 1_555 1_555
N4 C13 1_555 1_555
N4 C19 1_555 1_555
N5 C14 1_555 1_555
N6 C23 1_555 1_555
C13 C14 1_555 1_555
C13 C18 1_555 1_555
C14 C15 1_555 1_555
C15 H11 1_555 1_555
C15 C16 1_555 1_555
C16 H12 1_555 1_555
C16 C17 1_555 1_555
C17 H13 1_555 1_555
C17 C18 1_555 1_555
C18 H14 1_555 1_555
C19 C20 1_555 1_555
C20 C21 1_555 1_555
C20 C23 1_555 1_555
C21 H15 1_555 1_555
C21 C22 1_555 1_555
C22 C24 1_555 1_555
C24 H16 1_555 1_555
C24 H17 1_555 1_555
C24 H18 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0033_Energy_4.868_Density_1.5199 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.5640
_cell_length_b                   13.7778
_cell_length_c                   7.1401
_cell_angle_alpha                90
_cell_angle_beta                 95.118
_cell_angle_gamma                90
_cell_volume                     1133.07
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.49926 0.21767 0.45795
O1 O -0.04641 0.08872 0.27402
O2 O 0.11703 0.02563 0.39466
N1 N 0.28813 0.13615 0.51742
H1 H 0.24814 0.06935 0.5075
N2 N 0.36779 -0.05647 0.86421
N3 N 0.05264 0.09805 0.35348
C1 C 0.40643 0.13963 0.56139
C2 C 0.59213 0.0885 0.68246
H2 H 0.65497 0.04579 0.76914
C3 C 0.46957 0.07402 0.67911
C4 C 0.62185 0.16341 0.57073
C5 C 0.21331 0.21139 0.47106
C6 C 0.09671 0.19376 0.39569
C7 C 0.02015 0.27081 0.35126
H3 H -0.06706 0.25266 0.29368
C8 C 0.05561 0.36568 0.37718
H4 H -0.00336 0.42508 0.3388
C9 C 0.16999 0.3844 0.45016
H5 H 0.19936 0.45902 0.46956
C10 C 0.24668 0.30937 0.49713
H6 H 0.33415 0.32585 0.5573
C11 C 0.73948 0.19812 0.53315
H7 H 0.75678 0.1816 0.38784
H8 H 0.74883 0.2767 0.5551
H9 H 0.80497 0.15967 0.6253
C12 C 0.41529 0.00222 0.78119
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0034_Energy_4.992_Density_1.4742 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   5.0957
_cell_length_b                   23.0677
_cell_length_c                   10.1030
_cell_angle_alpha                90
_cell_angle_beta                 100.347
_cell_angle_gamma                90
_cell_volume                     1168.26
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.14288 0.03651 0.17722
O1 O 0.21305 0.31856 0.31746
O2 O 0.09303 0.23098 0.36197
N1 N 0.32615 0.14133 0.28125
H1 H 0.18955 0.15813 0.33412
N2 N 0.97107 0.09807 0.5025
N3 N 0.22628 0.26521 0.30338
C1 C 0.36612 0.08183 0.27658
C2 C 0.55299 -0.01121 0.31867
H2 H 0.69821 -0.04309 0.36494
C3 C 0.57636 0.04947 0.34628
C4 C 0.32617 -0.02516 0.22926
C5 C 0.44575 0.18123 0.21066
C6 C 0.39892 0.24196 0.21905
C7 C 0.52311 0.28165 0.14501
H3 H 0.4745 0.32718 0.15194
C8 C 0.69715 0.26288 0.06434
H4 H 0.79437 0.29369 0.00802
C9 C 0.74684 0.20329 0.05559
H5 H 0.8831 0.18862 -0.00899
C10 C 0.62328 0.16351 0.12628
H6 H 0.6591 0.11734 0.11693
C11 C 0.22709 -0.08365 0.18158
H7 H 0.11986 -0.10431 0.25401
H8 H 0.08849 -0.08159 0.08538
H9 H 0.39466 -0.11171 0.16921
C12 C 0.7916 0.07572 0.43322
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0035_Energy_5.055_Density_1.5572 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.8382
_cell_length_b                   24.5555
_cell_length_c                   11.7799
_cell_angle_alpha                90
_cell_angle_beta                 95.009
_cell_angle_gamma                90
_cell_volume                     1106
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.9962 -0.00208 0.34098
O1 O 0.42191 0.18137 0.6666
O2 O 0.4841 0.10241 0.58592
N1 N 0.7406 0.09514 0.39232
H1 H 0.65821 0.07908 0.46623
N2 N 0.37738 0.1404 0.08097
N3 N 0.51791 0.15384 0.5866
C1 C 0.8057 0.06013 0.30522
C2 C 0.80714 0.01407 0.13094
H2 H 0.7546 0.00865 0.03965
C3 C 0.71868 0.06297 0.18797
C4 C 0.95313 -0.02552 0.20143
C5 C 0.77396 0.15079 0.39806
C6 C 0.6666 0.18022 0.49396
C7 C 0.7009 0.23715 0.50019
H3 H 0.61084 0.25817 0.57316
C8 C 0.84192 0.26555 0.41441
H4 H 0.86981 0.30944 0.42087
C9 C 0.95432 0.23705 0.32096
H5 H 1.07479 0.25893 0.25437
C10 C 0.92121 0.18111 0.31285
H6 H 1.01713 0.16011 0.24071
C11 C 1.05888 -0.08177 0.17178
H7 H 0.92052 -0.11236 0.21896
H8 H 1.33934 -0.08859 0.19209
H9 H 0.99441 -0.08903 0.08062
C12 C 0.53503 0.10592 0.13067
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0036_Energy_5.142_Density_1.5193 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.7537
_cell_length_b                   20.1959
_cell_length_c                   15.0572
_cell_angle_alpha                90
_cell_angle_beta                 96.764
_cell_angle_gamma                90
_cell_volume                     1133.53
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.53086 0.3512 0.33307
O1 O 0.82969 0.11619 0.64564
O2 O 0.79573 0.22389 0.63392
N1 N 0.50084 0.2777 0.48757
H1 H 0.61319 0.28064 0.5533
N2 N 0.08435 0.39293 0.63322
N3 N 0.72142 0.16678 0.60357
C1 C 0.4328 0.336 0.44061
C2 C 0.30019 0.4488 0.4193
H2 H 0.20802 0.49767 0.4356
C3 C 0.31106 0.39346 0.47829
C4 C 0.40943 0.43398 0.33815
C5 C 0.41303 0.21442 0.46087
C6 C 0.51134 0.15937 0.5181
C7 C 0.40887 0.09474 0.49178
H3 H 0.48616 0.05493 0.5385
C8 C 0.2148 0.08306 0.40981
H4 H 0.13331 0.03297 0.39032
C9 C 0.12307 0.13655 0.35189
H5 H -0.02395 0.12811 0.28624
C10 C 0.21927 0.20049 0.3768
H6 H 0.14088 0.2411 0.33121
C11 C 0.4321 0.47992 0.26171
H7 H 0.71143 0.48899 0.25113
H8 H 0.29391 0.45975 0.19942
H9 H 0.31297 0.52751 0.27672
C12 C 0.19344 0.39368 0.56375
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0037_RPL_Energy_5.160_Density_1.5026 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   12.5432
_cell_length_b                   7.9908
_cell_length_c                   45.7511
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4585.64
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.6914 0.84543 0.14106
O1 O 0.62748 0.50638 0.23715
O2 O 0.64336 0.61171 0.28089
N1 N 0.61749 0.69702 0.1919
H1 H 0.61417 0.58235 0.20222
N2 N 0.6329 0.63047 0.25419
N3 N 0.47392 0.33084 0.16596
C1 C 0.62208 0.70079 0.16192
C2 C 0.58008 0.57603 0.14396
C3 C 0.6634 0.74047 0.10856
C4 C 0.70167 0.80804 0.08012
H2 H 0.66625 0.73603 0.06221
H3 H 0.78878 0.79847 0.07828
H4 H 0.67918 0.93935 0.07705
C5 C 0.60423 0.6002 0.11373
H5 H 0.57719 0.51476 0.09681
C6 C 0.61981 0.82698 0.21147
C7 C 0.52165 0.44113 0.15547
C8 C 0.62685 0.79648 0.24223
C9 C 0.61257 0.99492 0.20241
H6 H 0.60205 1.02355 0.17939
C10 C 0.62743 0.92974 0.26219
H7 H 0.63164 0.8994 0.2853
C11 C 0.61302 1.1242 0.22243
H8 H 0.60445 1.25168 0.21462
C12 C 0.621 1.09296 0.25249
H9 H 0.62144 1.19679 0.26781
S2 S 0.18128 0.21209 0.11102
O3 O 0.10708 0.5396 0.01339
O4 O 0.13227 0.43136 -0.02981
N4 N -0.01812 0.74478 0.0848
N5 N 0.10846 0.35376 0.05944
H10 H 0.09679 0.46576 0.04868
N6 N 0.12053 0.41456 -0.00313
C13 C 0.10195 0.46838 0.13698
H11 H 0.0784 0.55893 0.1535
C14 C 0.07794 0.48885 0.10663
C15 C 0.15684 0.32498 0.14295
C16 C 0.02478 0.62847 0.09486
C17 C 0.11547 0.35706 0.08936
C18 C 0.19332 0.26022 0.17178
H12 H 0.1614 0.13481 0.17622
H13 H 0.28049 0.25157 0.17295
H14 H 0.1665 0.34573 0.18902
C19 C 0.11722 0.2222 0.04031
C20 C 0.12274 0.25 0.00945
C21 C 0.11937 0.05448 0.04979
H15 H 0.11049 0.02599 0.07287
C22 C 0.13051 0.11535 -0.01014
H16 H 0.13231 0.1441 -0.03332
C23 C 0.12689 -0.0762 0.03013
H17 H 0.12534 -0.20363 0.03831
C24 C 0.13296 -0.04711 -1e-05
H18 H 0.13736 -0.15223 -0.01502
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C3 1_555 1_555
O1 N2 1_555 1_555
O2 N2 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C6 1_555 1_555
N2 C8 1_555 1_555
N3 C7 1_555 1_555
C1 C2 1_555 1_555
C2 C5 1_555 1_555
C2 C7 1_555 1_555
C3 C4 1_555 1_555
C3 C5 1_555 1_555
C4 H2 1_555 1_555
C4 H3 1_555 1_555
C4 H4 1_555 1_555
C5 H5 1_555 1_555
C6 C8 1_555 1_555
C6 C9 1_555 1_555
C8 C10 1_555 1_555
C9 H6 1_555 1_555
C9 C11 1_555 1_555
C10 H7 1_555 1_555
C10 C12 1_555 1_555
C11 H8 1_555 1_555
C11 C12 1_555 1_555
C12 H9 1_555 1_555
S2 C15 1_555 1_555
S2 C17 1_555 1_555
O3 N6 1_555 1_555
O4 N6 1_555 1_555
N4 C16 1_555 1_555
N5 H10 1_555 1_555
N5 C17 1_555 1_555
N5 C19 1_555 1_555
N6 C20 1_555 1_555
C13 H11 1_555 1_555
C13 C14 1_555 1_555
C13 C15 1_555 1_555
C14 C16 1_555 1_555
C14 C17 1_555 1_555
C15 C18 1_555 1_555
C18 H12 1_555 1_555
C18 H13 1_555 1_555
C18 H14 1_555 1_555
C19 C20 1_555 1_555
C19 C21 1_555 1_555
C20 C22 1_555 1_555
C21 H15 1_555 1_555
C21 C23 1_555 1_555
C22 H16 1_555 1_555
C22 C24 1_555 1_555
C23 H17 1_555 1_555
C23 C24 1_555 1_555
C24 H18 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0038_Energy_5.236_Density_1.5015 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.7256
_cell_length_b                   4.5652
_cell_length_c                   21.7068
_cell_angle_alpha                90
_cell_angle_beta                 99.211
_cell_angle_gamma                90
_cell_volume                     1146.98
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.39397 -0.08079 0.07795
O1 O 0.41667 0.75698 0.32613
O2 O 0.42952 0.71224 0.22732
N1 N 0.32041 0.29614 0.16083
H1 H 0.3958 0.41339 0.16969
N2 N 0.02272 0.48433 0.08066
N3 N 0.38588 0.64166 0.27406
C1 C 0.29467 0.14746 0.1048
C2 C 0.19519 -0.031 0.00941
H2 H 0.12262 -0.05716 -0.02806
C3 C 0.19213 0.15281 0.06245
C4 C 0.29887 -0.17054 0.01079
C5 C 0.26396 0.26294 0.21117
C6 C 0.29657 0.42343 0.26762
C7 C 0.24109 0.37732 0.31945
H3 H 0.26974 0.50634 0.361
C8 C 0.15251 0.17704 0.31704
H4 H 0.10799 0.14398 0.35677
C9 C 0.11984 0.01684 0.26184
H5 H 0.05143 -0.14553 0.2595
C10 C 0.17335 0.05849 0.21026
H6 H 0.14763 -0.0733 0.16864
C11 C 0.33471 -0.37658 -0.03587
H7 H 0.40307 -0.28458 -0.05916
H8 H 0.36655 -0.58462 -0.01428
H9 H 0.26054 -0.42615 -0.07176
C12 C 0.09847 0.33241 0.07183
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0039_Energy_5.252_Density_1.5349 New: Fdd2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_Int_Tables_number      43
_space_group_name_Hall           'F 2 -2d'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/4-x,1/4+y,1/4+z
4 3/4+x,3/4-y,1/4+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/4-x,3/4+y,3/4+z
8 3/4+x,1/4-y,3/4+z
9 1/2+x,y,1/2+z
10 1/2-x,-y,1/2+z
11 3/4-x,1/4+y,3/4+z
12 1/4+x,3/4-y,3/4+z
13 1/2+x,1/2+y,z
14 1/2-x,1/2-y,z
15 3/4-x,3/4+y,1/4+z
16 1/4+x,1/4-y,1/4+z
_cell_length_a                   24.9272
_cell_length_b                   47.1173
_cell_length_c                   3.8212
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4488.01
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.03529 0.03943 0.7134
O1 O 0.19204 -0.00354 1.25779
O2 O 0.10529 0.00287 1.2733
N1 N 0.06274 0.0468 0.98194
H1 H 0.06111 0.02687 1.09214
N2 N 0.05397 0.12704 1.23002
N3 N 0.15207 0.01106 1.19073
C1 C 0.01527 0.06 0.89022
C2 C -0.05658 0.09172 0.82355
H2 H -0.0778 0.1118 0.8401
C3 C -0.00215 0.0879 0.93382
C4 C -0.08043 0.0675 0.70293
C5 C 0.11447 0.05513 0.91415
C6 C 0.15884 0.03783 1.01676
C7 C 0.21185 0.04629 0.9491
H3 H 0.24396 0.03229 1.03176
C8 C 0.22217 0.07155 0.77974
H4 H 0.26302 0.07832 0.72699
C9 C 0.17888 0.08838 0.6712
H5 H 0.18651 0.10802 0.5305
C10 C 0.12643 0.08047 0.7349
H6 H 0.09403 0.09378 0.64054
C11 C -0.13666 0.06374 0.58056
H7 H -0.1588 0.04867 0.74549
H8 H -0.13821 0.05536 0.31372
H9 H -0.15723 0.08425 0.58903
C12 C 0.02851 0.10941 1.09372
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0040_Energy_5.269_Density_1.4867 New: P212121
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
_space_group_name_Hall           'P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a                   3.7402
_cell_length_b                   13.9160
_cell_length_c                   22.2567
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1158.43
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.73631 0.44766 0.35355
O1 O 0.83917 0.14229 0.1287
O2 O 0.8003 0.13709 0.2267
N1 N 0.58513 0.28613 0.28635
H1 H 0.66267 0.21526 0.28464
N2 N 0.19955 0.12074 0.40044
N3 N 0.74753 0.17928 0.17723
C1 C 0.57872 0.33249 0.34116
C2 C 0.527 0.35189 0.44564
H2 H 0.45786 0.33246 0.49142
C3 C 0.47679 0.28993 0.39519
C4 C 0.66339 0.43976 0.43041
C5 C 0.51097 0.32418 0.23087
C6 C 0.58281 0.27209 0.1769
C7 C 0.50084 0.31188 0.12045
H3 H 0.56193 0.26929 0.08092
C8 C 0.34743 0.40151 0.11621
H4 H 0.28178 0.43216 0.07277
C9 C 0.2754 0.45349 0.16888
H5 H 0.14816 0.52345 0.16548
C10 C 0.35598 0.41602 0.2246
H6 H 0.29299 0.45775 0.26443
C11 C 0.74465 0.52233 0.47077
H7 H 1.02785 0.54187 0.46838
H8 H 0.59201 0.58662 0.45814
H9 H 0.68216 0.50216 0.51715
C12 C 0.32872 0.19706 0.39811
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0041_Energy_5.309_Density_1.5464 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   12.2283
_cell_length_b                   7.6388
_cell_length_c                   12.5018
_cell_angle_alpha                90
_cell_angle_beta                 107.510
_cell_angle_gamma                90
_cell_volume                     1113.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.3462 0.47402 0.52327
O1 O 0.5111 0.67756 0.09117
O2 O 0.49862 0.70267 0.26111
N1 N 0.32497 0.5756 0.31271
H1 H 0.40826 0.61912 0.33552
N2 N 0.01587 0.7671 0.22958
N3 N 0.45831 0.65174 0.16044
C1 C 0.27068 0.55959 0.39448
C2 C 0.14356 0.58536 0.50161
H2 H 0.06531 0.62182 0.52004
C3 C 0.16159 0.61226 0.39502
C4 C 0.23642 0.51611 0.5807
C5 C 0.28349 0.53336 0.20108
C6 C 0.34875 0.56687 0.12565
C7 C 0.30717 0.51695 0.01246
H3 H 0.3616 0.54046 -0.04035
C8 C 0.20169 0.43743 -0.0285
H4 H 0.16909 0.39706 -0.11555
C9 C 0.13675 0.40481 0.04467
H5 H 0.05405 0.34032 0.01272
C10 C 0.17644 0.45058 0.1566
H6 H 0.12606 0.41812 0.21211
C11 C 0.24982 0.48239 0.70127
H7 H 0.30696 0.57935 0.75504
H8 H 0.28625 0.35309 0.72828
H9 H 0.16585 0.49272 0.7151
C12 C 0.08168 0.69601 0.30439
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0042_Energy_5.436_Density_1.5260 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   8.4123
_cell_length_b                   11.9379
_cell_length_c                   11.7501
_cell_angle_alpha                90
_cell_angle_beta                 106.979
_cell_angle_gamma                90
_cell_volume                     1128.57
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.70427 0.52465 0.49049
O1 O 0.22581 0.53599 -0.07695
O2 O 0.43384 0.59424 0.07052
N1 N 0.54652 0.46884 0.26091
H1 H 0.56252 0.54035 0.21712
N2 N 0.78837 0.20169 0.23315
N3 N 0.31741 0.5264 0.02632
C1 C 0.66687 0.44081 0.36626
C2 C 0.88614 0.35016 0.50745
H2 H 0.98075 0.28659 0.54067
C3 C 0.7752 0.34989 0.38936
C4 C 0.86268 0.44011 0.57319
C5 C 0.40285 0.41013 0.21252
C6 C 0.28917 0.43608 0.09916
C7 C 0.14111 0.37512 0.05432
H3 H 0.06044 0.39916 -0.03249
C8 C 0.0992 0.29037 0.11982
H4 H -0.01901 0.24699 0.08771
C9 C 0.20935 0.26377 0.23148
H5 H 0.17558 0.19912 0.28555
C10 C 0.35778 0.32042 0.27555
H6 H 0.4418 0.29907 0.36224
C11 C 0.95255 0.46868 0.69871
H7 H 0.98424 0.55764 0.71005
H8 H 0.87683 0.44951 0.75815
H9 H 1.06749 0.42026 0.72813
C12 C 0.78022 0.26915 0.30298
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0043_Energy_5.465_Density_1.4976 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   8.1464
_cell_length_b                   18.6147
_cell_length_c                   8.5395
_cell_angle_alpha                90
_cell_angle_beta                 117.373
_cell_angle_gamma                90
_cell_volume                     1149.96
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.1355 0.00872 0.72619
O1 O 0.59531 0.24142 1.06857
O2 O 0.51074 0.14154 0.91705
N1 N 0.20222 0.07992 0.85823
H1 H 0.32886 0.08233 0.85797
N2 N 0.49203 -0.03793 0.7588
N3 N 0.48123 0.19173 1.00066
C1 C 0.09483 0.0211 0.77965
C2 C 0.01834 -0.08856 0.62512
H2 H 0.04094 -0.1371 0.56706
C3 C 0.1584 -0.03654 0.71693
C4 C -0.1483 -0.07199 0.61794
C5 C 0.17832 0.13625 0.94823
C6 C 0.31495 0.19189 1.01835
C7 C 0.29211 0.24952 1.11256
H3 H 0.40091 0.28951 1.16543
C8 C 0.13846 0.25424 1.13978
H4 H 0.12391 0.29845 1.21556
C9 C 0.003 0.20048 1.07106
H5 H -0.12025 0.20343 1.08969
C10 C 0.02274 0.14307 0.97849
H6 H -0.08326 0.10179 0.93204
C11 C -0.32245 -0.11425 0.53618
H7 H -0.43663 -0.08307 0.43581
H8 H -0.3659 -0.13145 0.6342
H9 H -0.29931 -0.16197 0.47419
C12 C 0.3402 -0.03882 0.73887
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0044_Energy_5.610_Density_1.5129 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.7271
_cell_length_b                   16.1565
_cell_length_c                   18.9139
_cell_angle_alpha                90
_cell_angle_beta                 91.774
_cell_angle_gamma                90
_cell_volume                     1138.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.94177 0.42051 0.08318
O1 O 1.39205 0.02908 0.11811
O2 O 1.10408 0.11933 0.18127
N1 N 0.87902 0.25621 0.12365
H1 H 0.91943 0.21813 0.16698
N2 N 0.41393 0.26605 0.28769
N3 N 1.20574 0.0926 0.12264
C1 C 0.81496 0.33856 0.13597
C2 C 0.67984 0.45676 0.20343
H2 H 0.58686 0.49085 0.24887
C3 C 0.67401 0.36854 0.19857
C4 C 0.81535 0.49388 0.14516
C5 C 0.94687 0.21744 0.06081
C6 C 1.10509 0.13703 0.05919
C7 C 1.17526 0.09872 -0.00545
H3 H 1.29538 0.0377 -0.00432
C8 C 1.09162 0.13738 -0.06876
H4 H 1.14683 0.10689 -0.11839
C9 C 0.93246 0.21587 -0.06802
H5 H 0.85686 0.24583 -0.11766
C10 C 0.86259 0.25482 -0.00485
H6 H 0.72606 0.31423 -0.00558
C11 C 0.86503 0.58362 0.13037
H7 H 1.15044 0.59961 0.12798
H8 H 0.73736 0.60203 0.07964
H9 H 0.75126 0.62112 0.17234
C12 C 0.5349 0.314 0.24883
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0045_Energy_5.615_Density_1.5277 New: P212121
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
_space_group_name_Hall           'P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a                   3.7256
_cell_length_b                   14.7057
_cell_length_c                   20.5756
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1127.29
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.61912 0.4101 0.34297
O1 O 0.9989 0.10084 0.12816
O2 O 0.76255 0.10208 0.22548
N1 N 0.51425 0.25265 0.27232
H1 H 0.5682 0.18404 0.27595
N2 N 0.03005 0.10486 0.38453
N3 N 0.82217 0.13951 0.17153
C1 C 0.4663 0.30088 0.32895
C2 C 0.34457 0.32403 0.43968
H2 H 0.24334 0.30785 0.48779
C3 C 0.32341 0.26335 0.38564
C4 C 0.49659 0.40592 0.4244
C5 C 0.54361 0.285 0.21
C6 C 0.68774 0.22935 0.15943
C7 C 0.71156 0.26207 0.09549
H3 H 0.82348 0.21724 0.05881
C8 C 0.5965 0.34854 0.08039
H4 H 0.61438 0.37302 0.03068
C9 C 0.45607 0.40445 0.12958
H5 H 0.3596 0.47255 0.11858
C10 C 0.431 0.37343 0.1928
H6 H 0.31323 0.41732 0.2296
C11 C 0.56137 0.48508 0.46787
H7 H 0.84925 0.49874 0.47243
H8 H 0.43532 0.54704 0.44898
H9 H 0.45692 0.47041 0.51644
C12 C 0.16689 0.17628 0.38618
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0046_Energy_5.650_Density_1.5372 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.0044
_cell_length_b                   7.9769
_cell_length_c                   13.3076
_cell_angle_alpha                90
_cell_angle_beta                 106.451
_cell_angle_gamma                90
_cell_volume                     1120.33
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.40578 0.55808 0.14932
O1 O -0.14521 0.35891 -0.19758
O2 O 0.04214 0.25077 -0.12891
N1 N 0.22736 0.43509 -0.02652
H1 H 0.18807 0.32405 -0.06054
N2 N 0.37628 0.08398 -0.10813
N3 N -0.03129 0.37576 -0.15057
C1 C 0.34672 0.42908 0.04242
C2 C 0.5465 0.31238 0.12574
H2 H 0.62359 0.22275 0.13804
C3 C 0.43344 0.30174 0.04071
C4 C 0.54645 0.44573 0.19026
C5 C 0.14609 0.56726 -0.05768
C6 C 0.01825 0.54027 -0.11969
C7 C -0.06549 0.67559 -0.15183
H3 H -0.16085 0.64767 -0.20009
C8 C -0.02551 0.8373 -0.12399
H4 H -0.08868 0.94314 -0.1498
C9 C 0.09985 0.86547 -0.0639
H5 H 0.13243 0.99298 -0.04414
C10 C 0.18333 0.73423 -0.03116
H6 H 0.28038 0.75988 0.01372
C11 C 0.6478 0.49901 0.28503
H7 H 0.61533 0.49184 0.35569
H8 H 0.67717 0.62899 0.27789
H9 H 0.72969 0.4159 0.29528
C12 C 0.40565 0.18064 -0.03947
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0047_Energy_5.658_Density_1.5057 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   12.0491
_cell_length_b                   12.4988
_cell_length_c                   7.9448
_cell_angle_alpha                90
_cell_angle_beta                 107.066
_cell_angle_gamma                90
_cell_volume                     1143.8
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.05987 0.68484 0.10227
O1 O 0.61839 0.6321 0.13708
O2 O 0.44719 0.60726 -0.04968
N1 N 0.26356 0.60725 0.0533
H1 H 0.30685 0.59577 -0.03969
N2 N 0.15883 0.47879 -0.38659
N3 N 0.51231 0.62047 0.10564
C1 C 0.14486 0.616 -0.00388
C2 C -0.0441 0.60487 -0.20053
H2 H -0.10958 0.58077 -0.32054
C3 C 0.07588 0.5784 -0.16659
C4 C -0.06708 0.66179 -0.06809
C5 C 0.33885 0.61642 0.21989
C6 C 0.46154 0.62268 0.24803
C7 C 0.53852 0.63136 0.41861
H3 H 0.6307 0.63456 0.43174
C8 C 0.49732 0.63351 0.5632
H4 H 0.5562 0.63898 0.6959
C9 C 0.37748 0.62647 0.53761
H5 H 0.34422 0.62487 0.65055
C10 C 0.30019 0.61824 0.37089
H6 H 0.20848 0.60842 0.3576
C11 C -0.18115 0.70067 -0.05534
H7 H -0.18737 0.78823 -0.0652
H8 H -0.19724 0.67629 0.06791
H9 H -0.25062 0.66709 -0.16419
C12 C 0.12106 0.52321 -0.28619
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0048_Energy_5.693_Density_1.5271 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   3.8040
_cell_length_b                   8.3701
_cell_length_c                   17.9802
_cell_angle_alpha                98.016
_cell_angle_beta                 92.441
_cell_angle_gamma                94.984
_cell_volume                     563.881
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.20579 -0.2011 0.2164
O1 O 0.51717 0.57068 0.3692
O2 O 0.47079 0.42178 0.25854
N1 N 0.15019 0.12891 0.23956
H1 H 0.27124 0.22395 0.21687
N2 N -0.39472 0.18315 0.06905
N3 N 0.40936 0.44332 0.32738
C1 C 0.07303 -0.01976 0.19441
C2 C -0.1009 -0.20566 0.0861
H2 H -0.22255 -0.24473 0.03005
C3 C -0.08955 -0.04254 0.12252
C4 C 0.0463 -0.30615 0.1299
C5 C 0.09141 0.16372 0.31433
C6 C 0.21211 0.3158 0.35819
C7 C 0.14809 0.34595 0.43495
H3 H 0.24942 0.46274 0.46566
C8 C -0.03708 0.23134 0.46993
H4 H -0.08505 0.25707 0.52943
C9 C -0.1625 0.08241 0.42708
H5 H -0.31376 -0.00957 0.45282
C10 C -0.09914 0.04919 0.35183
H6 H -0.20048 -0.0668 0.31997
C11 C 0.07321 -0.4833 0.11192
H7 H 0.34742 -0.51277 0.10788
H8 H -0.04316 -0.54885 0.15491
H9 H -0.07037 -0.53028 0.05827
C12 C -0.24902 0.08189 0.09227
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0049_Energy_5.737_Density_1.5071 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.7882
_cell_length_b                   8.5314
_cell_length_c                   35.3740
_cell_angle_alpha                90
_cell_angle_beta                 91.696
_cell_angle_gamma                90
_cell_volume                     1142.74
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.30293 0.60424 0.14328
O1 O 0.00985 -0.10178 0.06772
O2 O 0.06515 0.00938 0.12329
N1 N 0.35863 0.28499 0.13099
H1 H 0.25324 0.18671 0.14307
N2 N 0.90611 0.15999 0.21547
N3 N 0.11354 0.00822 0.08821
C1 C 0.43563 0.41422 0.15355
C2 C 0.61429 0.55667 0.20769
H2 H 0.74053 0.57558 0.23529
C3 C 0.59942 0.40816 0.18924
C4 C 0.46872 0.67479 0.18627
C5 C 0.40827 0.27207 0.09298
C6 C 0.29111 0.13911 0.07151
C7 C 0.34019 0.13207 0.0324
H3 H 0.2404 0.0296 0.01746
C8 C 0.51013 0.25071 0.01371
H4 H 0.54841 0.24272 -0.01658
C9 C 0.63645 0.37971 0.03472
H5 H 0.78081 0.47273 0.02094
C10 C 0.58527 0.39082 0.07305
H6 H 0.68802 0.49145 0.08866
C11 C 0.45474 0.84454 0.19561
H7 H 0.1843 0.88768 0.19819
H8 H 0.57972 0.91572 0.17394
H9 H 0.59679 0.86527 0.22253
C12 C 0.75949 0.27109 0.2039
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0050_Energy_5.753_Density_1.5283 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   3.8280
_cell_length_b                   8.2962
_cell_length_c                   17.8540
_cell_angle_alpha                92.181
_cell_angle_beta                 92.641
_cell_angle_gamma                95.343
_cell_volume                     563.43
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.793 0.64253 0.28353
O1 O 0.47745 -0.10018 0.13027
O2 O 0.52888 0.02388 0.24109
N1 N 0.85246 0.31506 0.26021
H1 H 0.7306 0.21396 0.28282
N2 N 1.40105 0.2297 0.43244
N3 N 0.58851 0.01824 0.17225
C1 C 0.9281 0.45541 0.30516
C2 C 1.09741 0.61961 0.4131
H2 H 1.22058 0.65097 0.46837
C3 C 1.08952 0.46328 0.37671
C4 C 0.94902 0.73005 0.36978
C5 C 0.91116 0.29692 0.18552
C6 C 0.78803 0.15366 0.1416
C7 C 0.85247 0.14051 0.06497
H3 H 0.74874 0.02994 0.03419
C8 C 1.04112 0.26356 0.03023
H4 H 1.09004 0.25087 -0.02913
C9 C 1.16858 0.40395 0.07312
H5 H 1.32222 0.50222 0.04756
C10 C 1.10405 0.42074 0.14822
H6 H 1.20682 0.53049 0.18008
C11 C 0.92133 0.90408 0.38886
H7 H 0.64835 0.9318 0.39258
H8 H 1.04198 0.98144 0.3469
H9 H 1.05799 0.93658 0.44322
C12 C 1.25155 0.33317 0.40735
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0051_Energy_5.766_Density_1.5055 New: I2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2'
_symmetry_Int_Tables_number      5
_space_group_name_Hall           'I 2y'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,1/2+z
4 1/2-x,1/2+y,1/2-z
_cell_length_a                   12.8417
_cell_length_b                   4.4882
_cell_length_c                   20.7454
_cell_angle_alpha                90
_cell_angle_beta                 106.923
_cell_angle_gamma                90
_cell_volume                     1143.91
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.74341 1.03213 0.38068
O1 O 0.55731 0.03443 0.13947
O2 O 0.67302 0.25595 0.2244
N1 N 0.60783 0.64182 0.29862
H1 H 0.67228 0.55687 0.2846
N2 N 0.41526 0.46557 0.40757
N3 N 0.57769 0.21828 0.18628
C1 C 0.63071 0.8014 0.35805
C2 C 0.62908 0.99698 0.46303
H2 H 0.59868 1.03408 0.50601
C3 C 0.57769 0.80357 0.40812
C4 C 0.72031 1.13314 0.45592
C5 C 0.50761 0.59752 0.25276
C6 C 0.4915 0.39435 0.19758
C7 C 0.38841 0.35715 0.15102
H3 H 0.38131 0.19758 0.11075
C8 C 0.30023 0.5177 0.15667
H4 H 0.22072 0.48912 0.12046
C9 C 0.31512 0.72352 0.20944
H5 H 0.24691 0.85995 0.21277
C10 C 0.41543 0.76057 0.25647
H6 H 0.42528 0.92564 0.29611
C11 C 0.79561 1.34311 0.50287
H7 H 0.87267 1.23517 0.53011
H8 H 0.81555 1.53555 0.47607
H9 H 0.75636 1.42283 0.53993
C12 C 0.48852 0.6195 0.4074
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0052_Energy_5.791_Density_1.4859 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   11.4941
_cell_length_b                   3.9829
_cell_length_c                   25.4741
_cell_angle_alpha                90
_cell_angle_beta                 96.359
_cell_angle_gamma                90
_cell_volume                     1159.03
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.28242 -0.05489 0.05884
O1 O 0.80286 0.51458 0.04057
O2 O 0.61164 0.54286 0.02958
N1 N 0.48631 0.23884 0.09426
H1 H 0.49108 0.35797 0.05882
N2 N 0.42431 0.44801 0.23806
N3 N 0.70605 0.44626 0.0552
C1 C 0.37739 0.13508 0.10678
C2 C 0.21029 0.02604 0.14951
H2 H 0.15696 0.02396 0.18222
C3 C 0.32609 0.16236 0.15375
C4 C 0.17415 -0.0987 0.1003
C5 C 0.59284 0.15032 0.12016
C6 C 0.70088 0.25089 0.10212
C7 C 0.80863 0.16077 0.13011
H3 H 0.88752 0.24783 0.11472
C8 C 0.8133 -0.03123 0.17526
H4 H 0.89703 -0.09566 0.19717
C9 C 0.70753 -0.1399 0.19241
H5 H 0.70852 -0.29915 0.22711
C10 C 0.60082 -0.05148 0.16593
H6 H 0.52133 -0.14385 0.18018
C11 C 0.05895 -0.24928 0.08032
H7 H 0.00449 -0.07593 0.05458
H8 H 0.06931 -0.47817 0.05743
H9 H 0.01058 -0.3126 0.11364
C12 C 0.37979 0.31839 0.1999
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0053_Energy_5.800_Density_1.4957 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   8.0036
_cell_length_b                   8.2634
_cell_length_c                   9.5687
_cell_angle_alpha                80.696
_cell_angle_beta                 80.033
_cell_angle_gamma                68.271
_cell_volume                     575.702
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.21772 0.89202 0.07532
O1 O -0.3982 0.69822 0.53246
O2 O -0.25365 0.62284 0.32408
N1 N 0.05351 0.67006 0.23241
H1 H -0.04693 0.62791 0.21668
N2 N 0.20306 0.29968 0.01261
N3 N -0.26255 0.67696 0.44161
C1 C 0.16927 0.70108 0.11516
C2 C 0.33641 0.67404 -0.11318
H2 H 0.40281 0.61096 -0.20927
C3 C 0.24224 0.59706 0.00301
C4 C 0.33551 0.83351 -0.09001
C5 C 0.03987 0.71288 0.3678
C6 C -0.11246 0.71612 0.47176
C7 C -0.12116 0.75684 0.61035
H3 H -0.23773 0.75418 0.68625
C8 C 0.01652 0.79577 0.64903
H4 H 0.00966 0.82339 0.75746
C9 C 0.16727 0.7922 0.54843
H5 H 0.28004 0.8174 0.57738
C10 C 0.1793 0.75108 0.41194
H6 H 0.30128 0.74231 0.3383
C11 C 0.42351 0.95035 -0.18217
H7 H 0.33687 1.08843 -0.1819
H8 H 0.55043 0.93664 -0.14408
H9 H 0.45598 0.91501 -0.29171
C12 C 0.22202 0.43415 0.00718
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0054_Energy_5.802_Density_1.5349 New: P21212
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_Int_Tables_number      18
_space_group_name_Hall           'P 2 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2+x,1/2-y,-z
4 1/2-x,1/2+y,-z
_cell_length_a                   12.0636
_cell_length_b                   23.4611
_cell_length_c                   3.9645
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1122.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.44673 0.07965 0.44685
O1 O 0.87105 -0.00117 -0.42666
O2 O 0.71674 -0.00512 -0.13794
N1 N 0.64733 0.08528 0.1647
H1 H 0.64009 0.04304 0.09709
N2 N 0.6363 0.24097 -0.19079
N3 N 0.80644 0.0195 -0.21615
C1 C 0.5524 0.11524 0.24046
C2 C 0.40812 0.18231 0.26266
H2 H 0.36638 0.22245 0.21213
C3 C 0.51934 0.17044 0.15663
C4 C 0.35705 0.13761 0.41979
C5 C 0.7535 0.10543 0.12117
C6 C 0.83371 0.07286 -0.06032
C7 C 0.94266 0.09258 -0.10078
H3 H 1.00031 0.06619 -0.2419
C8 C 0.97414 0.14411 0.03629
H4 H 1.05828 0.15971 0.00644
C9 C 0.89639 0.17628 0.21822
H5 H 0.92167 0.21619 0.33472
C10 C 0.78859 0.15766 0.25968
H6 H 0.73086 0.18266 0.40924
C11 C 0.24193 0.13467 0.55395
H7 H 0.19407 0.1007 0.43181
H8 H 0.24196 0.1253 0.82476
H9 H 0.20082 0.17564 0.51133
C12 C 0.58356 0.20895 -0.03224
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0055_Energy_5.829_Density_1.4847 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   14.6033
_cell_length_b                   7.8926
_cell_length_c                   20.1283
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2319.95
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.15887 0.79461 0.32245
O1 O -0.06133 0.68139 0.05993
O2 O -0.09569 0.71661 0.16461
N1 N 0.02051 0.62918 0.25709
H1 H -0.0409 0.68324 0.24426
N2 N -0.11015 0.44022 0.40244
N3 N -0.04431 0.65816 0.11974
C1 C 0.06134 0.67011 0.31736
C2 C 0.08466 0.70374 0.43213
H2 H 0.07087 0.68616 0.4847
C3 C 0.02976 0.63159 0.38062
C4 C 0.15763 0.79472 0.40859
C5 C 0.06632 0.55436 0.20519
C6 C 0.03554 0.56416 0.13816
C7 C 0.08485 0.48539 0.08683
H3 H 0.05901 0.49556 0.03651
C8 C 0.16351 0.39556 0.1003
H4 H 0.20106 0.33426 0.0605
C9 C 0.19436 0.38335 0.16616
H5 H 0.25596 0.31117 0.1771
C10 C 0.14726 0.46131 0.21719
H6 H 0.17088 0.4494 0.26813
C11 C 0.22952 0.88657 0.44682
H7 H 0.22584 1.02358 0.43809
H8 H 0.2987 0.84468 0.43345
H9 H 0.21933 0.86496 0.50003
C12 C -0.04767 0.52848 0.39208
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0056_Energy_5.965_Density_1.5171 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   8.2855
_cell_length_b                   20.7029
_cell_length_c                   7.2345
_cell_angle_alpha                90
_cell_angle_beta                 113.825
_cell_angle_gamma                90
_cell_volume                     1135.21
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.65735 0.07106 -0.17198
O1 O 1.29856 0.28663 0.05107
O2 O 1.26013 0.18385 0.08925
N1 N 0.9559 0.14186 0.05779
H1 H 1.08896 0.13592 0.0959
N2 N 1.19761 0.03893 0.47648
N3 N 1.20535 0.24143 0.06421
C1 C 0.85434 0.08707 0.03185
C2 C 0.79966 -0.02222 0.07492
H2 H 0.82232 -0.06886 0.14954
C3 C 0.91259 0.0322 0.15215
C4 C 0.65647 -0.00914 -0.09986
C5 C 0.90652 0.20539 0.0369
C6 C 1.02978 0.25504 0.04744
C7 C 0.9823 0.32041 0.03699
H3 H 1.08115 0.3562 0.04652
C8 C 0.81458 0.3379 0.01329
H4 H 0.77973 0.38867 0.00669
C9 C 0.69084 0.28963 -0.00065
H5 H 0.55827 0.30244 -0.01757
C10 C 0.73558 0.22502 0.01052
H6 H 0.63918 0.18857 0.00458
C11 C 0.51529 -0.05417 -0.22639
H7 H 0.5361 -0.068 -0.36188
H8 H 0.38486 -0.0319 -0.27672
H9 H 0.51921 -0.09814 -0.14091
C12 C 1.06865 0.03386 0.3297
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0057_Energy_6.007_Density_1.5252 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   7.5600
_cell_length_b                   10.1098
_cell_length_c                   14.7744
_cell_angle_alpha                90
_cell_angle_beta                 90.223
_cell_angle_gamma                90
_cell_volume                     1129.2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.27085 0.35481 0.61016
O1 O 0.10921 0.72326 0.23223
O2 O 0.12411 0.51611 0.27348
N1 N 0.20423 0.45545 0.43809
H1 H 0.16128 0.43521 0.37295
N2 N 0.00218 0.16298 0.32174
N3 N 0.1489 0.63778 0.28889
C1 C 0.2006 0.3526 0.49849
C2 C 0.1461 0.13636 0.55045
H2 H 0.10184 0.03455 0.54678
C3 C 0.13633 0.22653 0.47628
C4 C 0.21541 0.18973 0.62755
C5 C 0.25216 0.5857 0.44712
C6 C 0.22538 0.67649 0.37379
C7 C 0.27243 0.80987 0.38212
H3 H 0.24952 0.8746 0.32473
C8 C 0.34813 0.85688 0.46086
H4 H 0.38537 0.96037 0.46572
C9 C 0.37514 0.77016 0.53358
H5 H 0.43525 0.80507 0.59629
C10 C 0.32787 0.6382 0.52683
H6 H 0.35296 0.5741 0.58432
C11 C 0.24512 0.12455 0.7165
H7 H 0.38318 0.09338 0.72473
H8 H 0.21405 0.19104 0.77262
H9 H 0.1608 0.03662 0.7207
C12 C 0.06423 0.19309 0.39134
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0058_Energy_6.042_Density_1.5427 New: Pbcn
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_Int_Tables_number      60
_space_group_name_Hall           '-P 2n 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2+y,1/2-z
7 1/2-x,1/2+y,z
8 x,-y,1/2+z
_cell_length_a                   7.6440
_cell_length_b                   12.4550
_cell_length_c                   23.4510
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2232.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.02863 0.56997 0.0766
O1 O 0.17698 0.08562 -0.00368
O2 O 0.20438 0.25987 0.00173
N1 N 0.07831 0.36562 0.08747
H1 H 0.1222 0.36349 0.04612
N2 N 0.27432 0.37898 0.2412
N3 N 0.15229 0.17134 0.02212
C1 C 0.06028 0.46403 0.11415
C2 C 0.08303 0.6099 0.1771
H2 H 0.11903 0.65218 0.21586
C3 C 0.11303 0.49782 0.16826
C4 C 0.01169 0.66084 0.13095
C5 C 0.03498 0.26613 0.10841
C6 C 0.0673 0.17027 0.07659
C7 C 0.01631 0.06961 0.09795
H3 H 0.03927 -0.00015 0.07131
C8 C -0.06307 0.06102 0.15053
H4 H -0.1025 -0.01656 0.16728
C9 C -0.09506 0.15464 0.18207
H5 H -0.16006 0.1498 0.22323
C10 C -0.04815 0.25444 0.16157
H6 H -0.08173 0.3253 0.18612
C11 C -0.02443 0.77762 0.1243
H7 H 0.07941 0.81666 0.09944
H8 H -0.14804 0.79278 0.10222
H9 H -0.0288 0.81475 0.16657
C12 C 0.2007 0.43233 0.20802
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0059_Energy_6.075_Density_1.5098 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   6.7123
_cell_length_b                   7.9425
_cell_length_c                   11.4424
_cell_angle_alpha                76.765
_cell_angle_beta                 87.130
_cell_angle_gamma                73.851
_cell_volume                     570.328
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.78968 0.19871 0.46105
O1 O 0.73199 0.81141 -0.03879
O2 O 0.63045 0.77256 0.14723
N1 N 0.60611 0.45957 0.26562
H1 H 0.58511 0.59463 0.25921
N2 N 0.04721 0.55146 0.34224
N3 N 0.69243 0.7128 0.05487
C1 C 0.58288 0.349 0.37519
C2 C 0.42921 0.23611 0.55461
H2 H 0.30267 0.22502 0.61635
C3 C 0.39943 0.35405 0.43804
C4 C 0.63257 0.14124 0.57968
C5 C 0.68166 0.40367 0.16351
C6 C 0.72032 0.52611 0.05843
C7 C 0.78535 0.46819 -0.04784
H3 H 0.81147 0.56681 -0.12553
C8 C 0.8142 0.29126 -0.05252
H4 H 0.86391 0.24852 -0.13547
C9 C 0.77829 0.16873 0.05045
H5 H 0.79405 0.03021 0.04652
C10 C 0.71443 0.22329 0.15572
H6 H 0.68169 0.12779 0.23362
C11 C 0.72403 0.00476 0.68992
H7 H 0.85985 0.03169 0.72333
H8 H 0.77472 -0.13134 0.67312
H9 H 0.61028 0.00553 0.76171
C12 C 0.20591 0.46347 0.387
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0060_Energy_6.088_Density_1.4904 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   3.7431
_cell_length_b                   21.6570
_cell_length_c                   14.3427
_cell_angle_alpha                90
_cell_angle_beta                 96.369
_cell_angle_gamma                90
_cell_volume                     1155.51
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 1.18088 0.14522 0.17622
O1 O 1.19247 0.36675 -0.13717
O2 O 1.13492 0.26629 -0.13578
N1 N 0.97475 0.21078 0.01429
H1 H 1.02483 0.20987 -0.05481
N2 N 0.47687 0.09242 -0.13701
N3 N 1.10751 0.31848 -0.09804
C1 C 0.97511 0.15598 0.06346
C2 C 0.90189 0.05006 0.09017
H2 H 0.80826 0.00335 0.07528
C3 C 0.8386 0.10032 0.02614
C4 C 1.08159 0.06699 0.1745
C5 C 0.92041 0.26913 0.04698
C6 C 0.97899 0.32249 -0.00778
C7 C 0.92077 0.38204 0.02657
H3 H 0.97105 0.42091 -0.01792
C8 C 0.80358 0.39003 0.11343
H4 H 0.75851 0.43605 0.13982
C9 C 0.74274 0.33794 0.16786
H5 H 0.64906 0.34392 0.23631
C10 C 0.80078 0.27916 0.1357
H6 H 0.75001 0.23984 0.17938
C11 C 1.18611 0.02703 0.2576
H7 H 1.47882 0.02395 0.27258
H8 H 1.08209 0.04531 0.32065
H9 H 1.08232 -0.01965 0.24303
C12 C 0.64477 0.09609 -0.06356
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0061_Energy_6.132_Density_1.4961 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   10.9410
_cell_length_b                   12.1408
_cell_length_c                   17.3316
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2302.2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.57779 0.32227 0.3832
O1 O 0.60742 -0.21366 0.39713
O2 O 0.65716 -0.04954 0.35607
N1 N 0.5014 0.11289 0.36247
H1 H 0.58547 0.08471 0.34487
N2 N 0.20751 0.15887 0.25034
N3 N 0.58227 -0.115 0.38634
C1 C 0.47552 0.22382 0.35232
C2 C 0.38615 0.39074 0.31321
H2 H 0.31841 0.4438 0.28663
C3 C 0.37722 0.27338 0.31479
C4 C 0.49045 0.42978 0.34727
C5 C 0.42997 0.03828 0.40073
C6 C 0.46517 -0.07412 0.41056
C7 C 0.38856 -0.1491 0.44905
H3 H 0.42072 -0.23332 0.45449
C8 C 0.27894 -0.11575 0.48039
H4 H 0.22125 -0.1736 0.51153
C9 C 0.24487 -0.00473 0.47299
H5 H 0.15991 0.02399 0.49863
C10 C 0.31738 0.06984 0.43422
H6 H 0.28945 0.15544 0.42989
C11 C 0.53067 0.54633 0.35655
H7 H 0.62657 0.55784 0.34024
H8 H 0.52128 0.57461 0.41653
H9 H 0.47381 0.59995 0.32065
C12 C 0.28359 0.21186 0.27938
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0062_Energy_6.168_Density_1.4961 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   4.1484
_cell_length_b                   12.8881
_cell_length_c                   21.5726
_cell_angle_alpha                90
_cell_angle_beta                 93.596
_cell_angle_gamma                90
_cell_volume                     1151.11
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.373 0.4507 0.36443
O1 O 1.10617 0.34307 0.63504
O2 O 1.08608 0.41638 0.54335
N1 N 0.72757 0.33952 0.45053
H1 H 0.85874 0.40139 0.46811
N2 N 0.91392 0.0984 0.35541
N3 N 1.00576 0.34516 0.57953
C1 C 0.59242 0.34407 0.39002
C2 C 0.41928 0.30156 0.28727
H2 H 0.39561 0.25318 0.24596
C3 C 0.59834 0.27017 0.34286
C4 C 0.28424 0.39818 0.2917
C5 C 0.65597 0.2654 0.49327
C6 C 0.79125 0.2656 0.55579
C7 C 0.71814 0.18604 0.5973
H3 H 0.83553 0.18872 0.64361
C8 C 0.50797 0.10746 0.57936
H4 H 0.45244 0.04553 0.61108
C9 C 0.36319 0.10915 0.51881
H5 H 0.18871 0.04985 0.50409
C10 C 0.43657 0.18487 0.47691
H6 H 0.31882 0.18353 0.43062
C11 C 0.09064 0.45934 0.24388
H7 H 0.24671 0.50279 0.21373
H8 H -0.06782 0.51502 0.26535
H9 H -0.06256 0.40743 0.21462
C12 C 0.76973 0.17593 0.34943
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0063_Energy_6.182_Density_1.5226 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.8043
_cell_length_b                   35.7481
_cell_length_c                   8.3481
_cell_angle_alpha                90
_cell_angle_beta                 94.952
_cell_angle_gamma                90
_cell_volume                     1131.07
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.15018 0.10721 1.15478
O1 O -0.43793 0.183 0.42924
O2 O -0.40244 0.12784 0.54274
N1 N -0.08907 0.11913 0.83092
H1 H -0.21073 0.10763 0.72786
N2 N 0.42004 0.03345 0.72562
N3 N -0.33437 0.16234 0.54337
C1 C -0.02193 0.09668 0.9657
C2 C 0.12456 0.04268 1.11683
H2 H 0.23557 0.01511 1.1417
C3 C 0.12317 0.06101 0.96514
C4 C -0.01257 0.0641 1.23205
C5 C -0.01967 0.15653 0.81989
C6 C -0.13426 0.17815 0.68119
C7 C -0.06052 0.21657 0.67514
H3 H -0.15453 0.23144 0.56656
C8 C 0.1268 0.23442 0.80163
H4 H 0.18185 0.26422 0.79697
C9 C 0.24785 0.21329 0.93713
H5 H 0.40415 0.22657 1.03654
C10 C 0.1762 0.17559 0.94653
H6 H 0.2751 0.15988 1.05242
C11 C -0.0411 0.05435 1.40343
H7 H -0.31556 0.05207 1.43245
H8 H 0.08843 0.07539 1.48361
H9 H 0.08739 0.02741 1.42952
C12 C 0.2766 0.04588 0.83166
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0064_Energy_6.238_Density_1.5152 New: P2/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n'
_symmetry_Int_Tables_number      13
_space_group_name_Hall           '-P 2yac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 1/2+x,-y,1/2+z
_cell_length_a                   11.5465
_cell_length_b                   4.0105
_cell_length_c                   24.6770
_cell_angle_alpha                90
_cell_angle_beta                 95.920
_cell_angle_gamma                90
_cell_volume                     1136.63
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.47109 0.46935 0.18857
O1 O -0.05366 0.98797 0.20671
O2 O 0.1364 1.00576 0.22151
N1 N 0.26679 0.74984 0.15238
H1 H 0.25979 0.86626 0.18895
N2 N 0.32621 0.95148 0.00313
N3 N 0.04411 0.91571 0.19339
C1 C 0.37659 0.65716 0.13938
C2 C 0.54315 0.55225 0.09482
H2 H 0.59665 0.55256 0.06112
C3 C 0.42762 0.68569 0.09071
C4 C 0.5791 0.42793 0.14547
C5 C 0.16281 0.63757 0.12697
C6 C 0.05329 0.72151 0.14535
C7 C -0.05163 0.61238 0.11691
H3 H -0.13197 0.69089 0.1322
C8 C -0.05169 0.41076 0.07173
H4 H -0.1332 0.32479 0.05018
C9 C 0.05592 0.31665 0.05457
H5 H 0.05982 0.1518 0.01988
C10 C 0.15957 0.42919 0.08087
H6 H 0.2406 0.35031 0.06634
C11 C 0.69266 0.27172 0.16565
H7 H 0.75018 0.44574 0.19003
H8 H 0.68042 0.05506 0.19152
H9 H 0.73756 0.18857 0.1311
C12 C 0.37253 0.83243 0.04282
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0065_Energy_6.286_Density_1.5216 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.7824
_cell_length_b                   35.7820
_cell_length_c                   8.3938
_cell_angle_alpha                90
_cell_angle_beta                 94.917
_cell_angle_gamma                90
_cell_volume                     1131.85
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.13797 0.10798 0.76865
O1 O -0.43556 0.18265 0.04577
O2 O -0.39765 0.12766 0.15972
N1 N -0.08034 0.11931 0.44615
H1 H -0.20192 0.10768 0.34381
N2 N 0.41607 0.03435 0.33753
N3 N -0.33073 0.16217 0.15972
C1 C -0.0132 0.09699 0.58051
C2 C 0.13206 0.04307 0.73183
H2 H 0.23847 0.01516 0.75313
C3 C 0.12934 0.06117 0.58041
C4 C -0.0018 0.06489 0.8461
C5 C -0.01417 0.15674 0.43479
C6 C -0.13095 0.17818 0.29657
C7 C -0.05983 0.21663 0.29004
H3 H -0.15488 0.23131 0.18168
C8 C 0.12604 0.23472 0.41577
H4 H 0.17902 0.26454 0.41071
C9 C 0.24881 0.21379 0.55089
H5 H 0.40394 0.22726 0.6498
C10 C 0.18058 0.17605 0.56057
H6 H 0.28146 0.1605 0.66602
C11 C -0.03117 0.05594 1.01737
H7 H -0.30735 0.05413 1.04667
H8 H 0.10006 0.07716 1.09571
H9 H 0.09752 0.02915 1.04686
C12 C 0.2785 0.046 0.44636
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0066_Energy_6.322_Density_1.5317 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.7156
_cell_length_b                   20.3848
_cell_length_c                   14.8522
_cell_angle_alpha                90
_cell_angle_beta                 91.807
_cell_angle_gamma                90
_cell_volume                     1124.37
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.11752 0.34654 0.15513
O1 O 0.51547 0.1362 -0.1582
O2 O 0.27949 0.23429 -0.15274
N1 N 0.03144 0.27766 -0.00382
H1 H 0.08224 0.28233 -0.07145
N2 N -0.45407 0.39654 -0.15289
N3 N 0.3441 0.17906 -0.11784
C1 C -0.02779 0.33384 0.04485
C2 C -0.1704 0.44418 0.07109
H2 H -0.27864 0.4925 0.05628
C3 C -0.17728 0.39116 0.00822
C4 C -0.02085 0.42785 0.15326
C5 C 0.07608 0.21464 0.02699
C6 C 0.2224 0.16506 -0.0292
C7 C 0.26174 0.10032 0.00175
H3 H 0.37456 0.06464 -0.0437
C8 C 0.16161 0.08341 0.08718
H4 H 0.19254 0.03314 0.11049
C9 C 0.01817 0.13153 0.14349
H5 H -0.06734 0.11891 0.2107
C10 C -0.023 0.19546 0.11413
H6 H -0.14325 0.23123 0.15833
C11 C 0.02212 0.47017 0.23456
H7 H 0.30572 0.48116 0.25029
H8 H -0.08903 0.44627 0.29366
H9 H -0.11762 0.51671 0.22185
C12 C -0.32506 0.39439 -0.08016
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0067_Energy_6.497_Density_1.4905 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   8.2345
_cell_length_b                   6.8450
_cell_length_c                   20.6476
_cell_angle_alpha                90
_cell_angle_beta                 96.872
_cell_angle_gamma                90
_cell_volume                     1155.44
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.70604 0.40186 -0.01137
O1 O 1.31675 0.3188 0.23762
O2 O 1.23977 0.32267 0.1327
N1 N 0.93427 0.27271 0.08788
H1 H 1.05114 0.30447 0.07899
N2 N 0.91316 -0.2633 0.06751
N3 N 1.20685 0.31646 0.19089
C1 C 0.81436 0.2284 0.0366
C2 C 0.65737 0.04323 -0.04389
H2 H 0.61424 -0.0882 -0.06991
C3 C 0.77446 0.04247 0.0129
C4 C 0.60844 0.2279 -0.06308
C5 C 0.9087 0.2843 0.15188
C6 C 1.03978 0.30674 0.20323
C7 C 1.00956 0.31413 0.26872
H3 H 1.11341 0.32746 0.30606
C8 C 0.85209 0.30385 0.28479
H4 H 0.83093 0.31021 0.33573
C9 C 0.72157 0.28325 0.23476
H5 H 0.59597 0.27677 0.24596
C10 C 0.7494 0.27173 0.17023
H6 H 0.64714 0.25573 0.13208
C11 C 0.48935 0.28576 -0.1199
H7 H 0.54218 0.39202 -0.15119
H8 H 0.37928 0.35295 -0.10448
H9 H 0.45079 0.15695 -0.14918
C12 C 0.84999 -0.12527 0.04269
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0068_Energy_6.501_Density_1.5377 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   6.9601
_cell_length_b                   8.3122
_cell_length_c                   10.5576
_cell_angle_alpha                73.153
_cell_angle_beta                 73.350
_cell_angle_gamma                86.139
_cell_volume                     559.991
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.50765 0.31362 0.33606
O1 O 0.86463 1.07299 -0.1019
O2 O 0.63938 0.96866 0.09382
N1 N 0.56301 0.64926 0.18259
H1 H 0.54249 0.77225 0.1869
N2 N 0.19784 0.86509 0.40025
N3 N 0.76091 0.95246 -0.01623
C1 C 0.4618 0.5268 0.29623
C2 C 0.23866 0.41704 0.51646
H2 H 0.12275 0.42006 0.60968
C3 C 0.31144 0.56294 0.40436
C4 C 0.3289 0.27231 0.49613
C5 C 0.68598 0.64133 0.05737
C6 C 0.78028 0.7911 -0.043
C7 C 0.89689 0.78655 -0.17436
H3 H 0.95647 0.90433 -0.24926
C8 C 0.92814 0.63683 -0.20822
H4 H 1.01594 0.63716 -0.31153
C9 C 0.84329 0.48787 -0.10954
H5 H 0.86645 0.36751 -0.13279
C10 C 0.72449 0.49022 0.01969
H6 H 0.6568 0.3729 0.09175
C11 C 0.29181 0.09917 0.59103
H7 H 0.42849 0.04632 0.61776
H8 H 0.23678 0.01528 0.54518
H9 H 0.17895 0.10322 0.68659
C12 C 0.24762 0.72743 0.40257
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0069_Energy_6.516_Density_1.5390 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   3.8180
_cell_length_b                   16.8105
_cell_length_c                   17.4557
_cell_angle_alpha                90
_cell_angle_beta                 90.167
_cell_angle_gamma                90
_cell_volume                     1120.35
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.14092 0.41624 0.08428
O1 O -0.15818 0.01689 0.10828
O2 O 0.1461 0.10955 0.1658
N1 N 0.13911 0.2533 0.11409
H1 H 0.19921 0.20924 0.15358
N2 N 0.64976 0.23181 0.28297
N3 N -0.04255 0.08594 0.1108
C1 C 0.22839 0.32939 0.13376
C2 C 0.45633 0.43062 0.21364
H2 H 0.58259 0.45574 0.26403
C3 C 0.40659 0.34729 0.20202
C4 C 0.32904 0.47592 0.15495
C5 C -0.04018 0.22295 0.05265
C6 C -0.12565 0.14009 0.04974
C7 C -0.29864 0.10806 -0.01414
H3 H -0.34862 0.04471 -0.01518
C8 C -0.39985 0.15564 -0.07451
H4 H -0.53517 0.12991 -0.12338
C9 C -0.32971 0.2373 -0.0712
H5 H -0.41381 0.27519 -0.11812
C10 C -0.15177 0.26987 -0.00965
H6 H -0.09427 0.33303 -0.01024
C11 C 0.34008 0.56383 0.14477
H7 H 0.47035 0.58016 0.09089
H8 H 0.0778 0.59052 0.14426
H9 H 0.48411 0.59105 0.1923
C12 C 0.53738 0.28589 0.24876
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0070_Energy_6.591_Density_1.5220 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.1157
_cell_length_b                   8.3882
_cell_length_c                   10.8318
_cell_angle_alpha                98.619
_cell_angle_beta                 103.690
_cell_angle_gamma                111.148
_cell_volume                     565.767
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.91221 0.08209 0.25238
O1 O 0.56959 0.16036 -0.36936
O2 O 0.62141 0.29221 -0.16674
N1 N 0.76629 0.16822 0.02059
H1 H 0.73891 0.26573 -0.01883
N2 N 0.89271 0.63859 0.13086
N3 N 0.60312 0.16176 -0.25109
C1 C 0.8677 0.21645 0.15289
C2 C 1.04504 0.41197 0.36441
H2 H 1.1206 0.53909 0.43683
C3 C 0.94701 0.39116 0.22865
C4 C 1.03633 0.25747 0.39406
C5 C 0.69972 0.01532 -0.07501
C6 C 0.61813 0.01063 -0.2103
C7 C 0.54812 -0.14448 -0.31032
H3 H 0.4883 -0.14045 -0.41121
C8 C 0.55441 -0.29661 -0.2796
H4 H 0.50059 -0.41657 -0.35707
C9 C 0.63564 -0.29402 -0.14764
H5 H 0.64334 -0.4126 -0.12236
C10 C 0.70813 -0.14156 -0.048
H6 H 0.77158 -0.14709 0.052
C11 C 1.11617 0.22918 0.52546
H7 H 0.98563 0.14794 0.55697
H8 H 1.2275 0.16613 0.52782
H9 H 1.20031 0.35685 0.59915
C12 C 0.92002 0.52715 0.17529
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0071_Energy_6.604_Density_1.4921 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   27.0380
_cell_length_b                   3.9281
_cell_length_c                   23.4899
_cell_angle_alpha                90
_cell_angle_beta                 112.282
_cell_angle_gamma                90
_cell_volume                     2308.52
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.0671 0.77088 0.3906
O1 O 0.035 0.24941 0.11832
O2 O 0.02489 0.25048 0.20641
N1 N 0.09781 0.50189 0.30464
H1 H 0.06066 0.39531 0.28296
N2 N 0.24681 0.27989 0.40856
N3 N 0.051 0.3273 0.17361
C1 C 0.11363 0.58924 0.36626
C2 C 0.16059 0.67049 0.47231
H2 H 0.19447 0.65697 0.51592
C3 C 0.16249 0.55087 0.41562
C4 C 0.11153 0.79398 0.46625
C5 C 0.12181 0.59776 0.26512
C6 C 0.10013 0.51133 0.20127
C7 C 0.12646 0.60478 0.16231
H3 H 0.10828 0.52881 0.11446
C8 C 0.17339 0.78819 0.18431
H4 H 0.19392 0.85603 0.15402
C9 C 0.1941 0.88368 0.24657
H5 H 0.23034 1.03538 0.2649
C10 C 0.16932 0.79058 0.28579
H6 H 0.18637 0.87235 0.33336
C11 C 0.09434 0.93495 0.51475
H7 H 0.0641 0.7756 0.52249
H8 H 0.07686 1.18941 0.50242
H9 H 0.12904 0.95427 0.55807
C12 C 0.20846 0.40148 0.41161
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0072_Y19_Energy_6.606_Density_1.5104 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.8396
_cell_length_b                   23.2146
_cell_length_c                   12.8594
_cell_angle_alpha                90
_cell_angle_beta                 95.869
_cell_angle_gamma                90
_cell_volume                     1140.21
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.74228 0.45914 0.35605
O1 O 0.88885 0.19213 0.18055
O2 O 0.90624 0.282 0.13147
N1 N 0.62778 0.36221 0.23335
H1 H 0.73058 0.34777 0.1673
N2 N 0.10916 0.41859 -0.00193
N3 N 0.81856 0.24379 0.19358
C1 C 0.57713 0.42055 0.24647
C2 C 0.43328 0.51687 0.20329
H2 H 0.31775 0.55146 0.15432
C3 C 0.42011 0.45787 0.17102
C4 C 0.59554 0.5244 0.30203
C5 C 0.55887 0.31895 0.30099
C6 C 0.64131 0.26027 0.28135
C7 C 0.55757 0.21629 0.34966
H3 H 0.62785 0.17239 0.33194
C8 C 0.39391 0.22896 0.43731
H4 H 0.32297 0.1947 0.48853
C9 C 0.31562 0.28655 0.45852
H5 H 0.18261 0.2968 0.52693
C10 C 0.39541 0.33025 0.39202
H6 H 0.32338 0.37434 0.40812
C11 C 0.65229 0.57828 0.36438
H7 H 0.93074 0.58915 0.3793
H8 H 0.54788 0.57425 0.44047
H9 H 0.5207 0.61459 0.32281
C12 C 0.25256 0.43718 0.07525
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0073_Energy_6.654_Density_1.5174 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.8753
_cell_length_b                   23.1215
_cell_length_c                   12.7496
_cell_angle_alpha                90
_cell_angle_beta                 96.554
_cell_angle_gamma                90
_cell_volume                     1134.93
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.58876 0.45923 0.36145
O1 O 0.74289 0.18725 0.18506
O2 O 0.79196 0.27632 0.13219
N1 N 0.57756 0.36068 0.23668
H1 H 0.6746 0.34184 0.17237
N2 N 0.85772 0.41146 -0.00842
N3 N 0.69103 0.23982 0.19609
C1 C 0.62506 0.41904 0.24874
C2 C 0.79591 0.51305 0.20393
H2 H 0.88684 0.54632 0.15337
C3 C 0.73937 0.45449 0.17052
C4 C 0.72713 0.52255 0.30509
C5 C 0.47053 0.31955 0.30336
C6 C 0.51927 0.25941 0.28289
C7 C 0.41304 0.21684 0.35088
H3 H 0.46219 0.17185 0.33345
C8 C 0.25514 0.23215 0.43835
H4 H 0.1679 0.19897 0.48943
C9 C 0.20399 0.29087 0.45933
H5 H 0.07325 0.30311 0.52711
C10 C 0.30952 0.33341 0.39367
H6 H 0.25495 0.37832 0.41021
C11 C 0.75575 0.57688 0.36802
H7 H 0.93454 0.57184 0.44087
H8 H 0.50438 0.59097 0.39061
H9 H 0.85483 0.61168 0.32167
C12 C 0.80315 0.43212 0.0717
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0074_Energy_6.662_Density_1.4931 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   15.4194
_cell_length_b                   4.5710
_cell_length_c                   16.4183
_cell_angle_alpha                90
_cell_angle_beta                 94.618
_cell_angle_gamma                90
_cell_volume                     1153.44
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.52964 -0.13783 0.12753
O1 O 0.7847 0.66631 0.37487
O2 O 0.69479 0.62826 0.26564
N1 N 0.57674 0.22526 0.25473
H1 H 0.61952 0.34992 0.22487
N2 N 0.35714 0.40542 0.33073
N3 N 0.71959 0.55487 0.33719
C1 C 0.50997 0.08118 0.20998
C2 C 0.37089 -0.08799 0.16218
H2 H 0.30051 -0.1079 0.16102
C3 C 0.42137 0.08668 0.22072
C4 C 0.42019 -0.22115 0.10718
C5 C 0.60126 0.17939 0.336
C6 C 0.67131 0.33699 0.37752
C7 C 0.69534 0.28716 0.46057
H3 H 0.74784 0.41802 0.48954
C8 C 0.65298 0.07962 0.50364
H4 H 0.6708 0.04405 0.56823
C9 C 0.58616 -0.08493 0.4627
H5 H 0.55444 -0.25613 0.49539
C10 C 0.56005 -0.03426 0.38142
H6 H 0.50827 -0.16522 0.35093
C11 C 0.39115 -0.41572 0.0375
H7 H 0.41463 -0.33875 -0.02004
H8 H 0.4139 -0.64137 0.04789
H9 H 0.3201 -0.41962 0.02924
C12 C 0.38607 0.25986 0.28113
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0075_Energy_6.736_Density_1.5005 New: Aba2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A b a 2'
_symmetry_Int_Tables_number      41
_space_group_name_Hall           'A 2 -2ac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2-x,y,1/2+z
4 1/2+x,-y,1/2+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/2-x,1/2+y,z
8 1/2+x,1/2-y,z
_cell_length_a                   15.6250
_cell_length_b                   11.8340
_cell_length_c                   12.4141
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2295.44
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.11365 0.55688 -0.00087
O1 O 0.14582 0.55573 0.53618
O2 O 0.18455 0.61192 0.37588
N1 N 0.14856 0.49306 0.20456
H1 H 0.17167 0.56911 0.2319
N2 N 0.27894 0.23116 0.16096
N3 N 0.14745 0.54332 0.43697
C1 C 0.15517 0.46813 0.09565
C2 C 0.18753 0.37656 -0.06737
H2 H 0.21311 0.31038 -0.11865
C3 C 0.19359 0.37459 0.0476
C4 C 0.14645 0.47068 -0.10571
C5 C 0.10364 0.4281 0.27663
C6 C 0.10371 0.44842 0.38981
C7 C 0.05735 0.37872 0.46031
H3 H 0.05999 0.3984 0.54563
C8 C 0.00828 0.29091 0.42157
H4 H -0.02991 0.23963 0.47588
C9 C 0.00543 0.27156 0.31014
H5 H -0.03575 0.20553 0.27805
C10 C 0.05262 0.33713 0.24004
H6 H 0.04941 0.32134 0.15394
C11 C 0.13253 0.50484 -0.21993
H7 H 0.16746 0.58241 -0.24007
H8 H 0.06476 0.52073 -0.23759
H9 H 0.15514 0.43805 -0.27378
C12 C 0.23922 0.29392 0.10848
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0076_Energy_6.745_Density_1.5165 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   21.3597
_cell_length_b                   4.3377
_cell_length_c                   25.7024
_cell_angle_alpha                90
_cell_angle_beta                 107.487
_cell_angle_gamma                90
_cell_volume                     2271.32
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.38234 0.60506 0.05258
O1 O 0.12186 1.40007 0.04929
O2 O 0.21821 1.36561 0.03631
N1 N 0.30589 0.97353 0.09322
H1 H 0.28967 1.10558 0.05869
N2 N 0.41734 1.10832 0.23707
N3 N 0.17859 1.29468 0.06213
C1 C 0.36519 0.81821 0.10317
C2 C 0.46973 0.61007 0.14605
H2 H 0.51364 0.56432 0.17975
C3 C 0.41732 0.80101 0.15122
C4 C 0.4582 0.48942 0.09471
C5 C 0.26093 0.92842 0.12102
C6 C 0.19926 1.08492 0.10708
C7 C 0.15498 1.03849 0.13717
H3 H 0.10992 1.17149 0.12552
C8 C 0.16868 0.83307 0.17992
H4 H 0.13447 0.79603 0.20326
C9 C 0.22797 0.66858 0.1926
H5 H 0.23885 0.49864 0.22516
C10 C 0.27299 0.71579 0.16455
H6 H 0.31805 0.58208 0.17523
C11 C 0.50098 0.28937 0.0725
H7 H 0.52891 0.42549 0.05101
H8 H 0.47216 0.11933 0.04358
H9 H 0.53633 0.16604 0.10567
C12 C 0.41791 0.96669 0.19863
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0077_Energy_6.797_Density_1.5538 New: I2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-I 2yc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,1/2+z
4 1/2-x,1/2+y,-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,1/2-z
8 1/2+x,1/2-y,z
_cell_length_a                   24.0998
_cell_length_b                   3.7939
_cell_length_c                   24.9915
_cell_angle_alpha                90
_cell_angle_beta                 104.042
_cell_angle_gamma                90
_cell_volume                     2216.75
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.07692 0.75238 0.23836
O1 O -0.00973 0.14593 0.44304
O2 O -0.00105 0.21937 0.35877
N1 N 0.08897 0.50519 0.34034
H1 H 0.04741 0.41441 0.32889
N2 N 0.2516 0.19458 0.36779
N3 N 0.01808 0.2512 0.41056
C1 C 0.11681 0.57439 0.29939
C2 C 0.17992 0.57989 0.24117
H2 H 0.21946 0.52902 0.22905
C3 C 0.1721 0.49808 0.29481
C4 C 0.13252 0.71495 0.20562
C5 C 0.10779 0.53387 0.3966
C6 C 0.073 0.41146 0.43172
C7 C 0.0915 0.44173 0.48931
H3 H 0.06351 0.34237 0.51393
C8 C 0.14363 0.59338 0.51311
H4 H 0.15854 0.61712 0.55757
C9 C 0.17766 0.72012 0.47902
H5 H 0.21819 0.84823 0.49752
C10 C 0.16044 0.69152 0.42225
H6 H 0.18731 0.79848 0.39709
C11 C 0.1257 0.81784 0.14694
H7 H 0.09061 0.67328 0.11958
H8 H 0.1156 1.09801 0.14036
H9 H 0.16555 0.76325 0.13482
C12 C 0.21506 0.33371 0.33537
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0078_Energy_6.805_Density_1.5401 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   24.9464
_cell_length_b                   3.8176
_cell_length_c                   24.4652
_cell_angle_alpha                90
_cell_angle_beta                 106.305
_cell_angle_gamma                90
_cell_volume                     2236.24
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.01144 0.07673 0.32627
O1 O 0.19491 0.71575 0.25016
O2 O 0.10955 0.62324 0.25375
N1 N 0.09131 0.33192 0.34155
H1 H 0.07921 0.42737 0.30047
N2 N 0.12187 0.61921 0.50326
N3 N 0.162 0.5937 0.27474
C1 C 0.05063 0.25245 0.36776
C2 C -0.00589 0.21685 0.42976
H2 H -0.01683 0.24989 0.46937
C3 C 0.04743 0.312 0.42302
C4 C -0.04275 0.09179 0.38133
C5 C 0.14827 0.29267 0.36112
C6 C 0.18351 0.41699 0.32822
C7 C 0.24166 0.37311 0.34728
H3 H 0.26629 0.46921 0.3203
C8 C 0.26593 0.2078 0.3983
H4 H 0.31078 0.16972 0.41342
C9 C 0.23176 0.08318 0.43078
H5 H 0.25082 -0.05224 0.47059
C10 C 0.17442 0.12392 0.41293
H6 H 0.14918 0.0176 0.43858
C11 C -0.10188 -0.01489 0.37301
H7 H -0.13015 0.12288 0.33695
H8 H -0.10795 -0.29517 0.36381
H9 H -0.11396 0.04523 0.41171
C12 C 0.08877 0.47721 0.46658
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0079_Energy_6.815_Density_1.5344 New: Fdd2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_Int_Tables_number      43
_space_group_name_Hall           'F 2 -2d'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/4-x,1/4+y,1/4+z
4 3/4+x,3/4-y,1/4+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/4-x,3/4+y,3/4+z
8 3/4+x,1/4-y,3/4+z
9 1/2+x,y,1/2+z
10 1/2-x,-y,1/2+z
11 3/4-x,1/4+y,3/4+z
12 1/4+x,3/4-y,3/4+z
13 1/2+x,1/2+y,z
14 1/2-x,1/2-y,z
15 3/4-x,3/4+y,1/4+z
16 1/4+x,1/4-y,1/4+z
_cell_length_a                   46.2690
_cell_length_b                   24.7752
_cell_length_c                   3.9164
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4489.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.00434 0.07788 1.01551
O1 O 0.0996 -0.05727 0.3392
O2 O 0.05594 -0.0247 0.39316
N1 N 0.04719 0.06434 0.71375
H1 H 0.04034 0.02911 0.60014
N2 N 0.06361 0.21435 0.46668
N3 N 0.08288 -0.02249 0.4525
C1 C 0.02686 0.10134 0.82214
C2 C -0.00036 0.1797 0.92091
H2 H -0.00532 0.22253 0.91157
C3 C 0.02583 0.15722 0.78762
C4 C -0.01907 0.14218 1.05007
C5 C 0.07645 0.06421 0.77394
C6 C 0.0942 0.02114 0.65132
C7 C 0.12399 0.02003 0.72082
H3 H 0.13666 -0.01339 0.62261
C8 C 0.13658 0.06068 0.90901
H4 H 0.15946 0.05857 0.9678
C9 C 0.11947 0.10344 1.02884
H5 H 0.12907 0.13529 1.18245
C10 C 0.09014 0.10522 0.96279
H6 H 0.07733 0.1381 1.06586
C11 C -0.0482 0.15102 1.20107
H7 H -0.06486 0.12695 1.07318
H8 H -0.0487 0.13896 1.47009
H9 H -0.05394 0.19379 1.18306
C12 C 0.0468 0.18814 0.61506
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0080_Energy_6.829_Density_1.5207 New: Pn
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P n'
_symmetry_Int_Tables_number      7
_space_group_name_Hall           'P -2yac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,-y,1/2+z
_cell_length_a                   8.5154
_cell_length_b                   7.6724
_cell_length_c                   8.6670
_cell_angle_alpha                90
_cell_angle_beta                 90.309
_cell_angle_gamma                90
_cell_volume                     566.238
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.49738 0.75485 0.5083
O1 O -0.06923 0.77581 -0.00789
O2 O 0.04956 0.66489 0.19353
N1 N 0.35148 0.70186 0.23447
H1 H 0.24634 0.66258 0.2807
N2 N 0.66446 0.44665 0.01866
N3 N 0.05248 0.74529 0.06736
C1 C 0.48754 0.67972 0.32138
C2 C 0.74356 0.60732 0.40154
H2 H 0.86227 0.55817 0.38922
C3 C 0.62897 0.6011 0.28029
C4 C 0.68946 0.68656 0.53237
C5 C 0.34319 0.78886 0.09621
C6 C 0.20035 0.80762 0.0107
C7 C 0.19718 0.89498 -0.1318
H3 H 0.08565 0.90125 -0.19263
C8 C 0.33048 0.9718 -0.18978
H4 H 0.32671 1.04205 -0.29854
C9 C 0.4706 0.96076 -0.10418
H5 H 0.57611 1.02554 -0.14508
C10 C 0.47749 0.86986 0.03303
H6 H 0.58794 0.86128 0.09567
C11 C 0.77431 0.72175 0.67979
H7 H 0.71874 0.65815 0.77876
H8 H 0.77939 0.86183 0.70476
H9 H 0.89511 0.67474 0.67143
C12 C 0.65069 0.51786 0.13679
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0081_Energy_6.853_Density_1.4809 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.0266
_cell_length_b                   4.0791
_cell_length_c                   22.6200
_cell_angle_alpha                90
_cell_angle_beta                 104.632
_cell_angle_gamma                90
_cell_volume                     1162.97
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 1.00959 -0.0773 0.13309
O1 O 0.79135 0.55441 -0.13241
O2 O 0.89975 0.5673 -0.04118
N1 N 0.85899 0.23663 0.04862
H1 H 0.91306 0.36124 0.03108
N2 N 0.66241 0.45036 0.14652
N3 N 0.81431 0.47527 -0.07761
C1 C 0.89024 0.12347 0.10835
C2 C 0.90049 0.00727 0.21143
H2 H 0.87513 0.00742 0.25369
C3 C 0.84012 0.15105 0.1558
C4 C 0.99462 -0.12448 0.20637
C5 C 0.76682 0.1561 0.00647
C6 C 0.7429 0.27235 -0.05505
C7 C 0.6465 0.19166 -0.09673
H3 H 0.63195 0.2935 -0.14237
C8 C 0.57367 -0.00844 -0.07984
H4 H 0.49859 -0.06926 -0.11172
C9 C 0.5986 -0.13541 -0.02024
H5 H 0.54393 -0.30264 -0.00654
C10 C 0.69147 -0.05364 0.02189
H6 H 0.70793 -0.15727 0.0675
C11 C 1.07946 -0.28365 0.25456
H7 H 1.15247 -0.13697 0.26632
H8 H 1.10046 -0.52569 0.24005
H9 H 1.05179 -0.31361 0.29606
C12 C 0.7428 0.31435 0.1505
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0082_Energy_6.871_Density_1.5042 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   4.0939
_cell_length_b                   24.4669
_cell_length_c                   11.4322
_cell_angle_alpha                90
_cell_angle_beta                 91.077
_cell_angle_gamma                90
_cell_volume                     1144.9
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.46244 0.187 0.93174
O1 O 0.99023 0.20511 0.39942
O2 O 1.03635 0.21835 0.58817
N1 N 0.75337 0.1525 0.73492
H1 H 0.88045 0.18784 0.71982
N2 N 0.96468 0.00387 0.82393
N3 N 0.92861 0.19154 0.50121
C1 C 0.66012 0.13921 0.84777
C2 C 0.5516 0.09212 1.02174
H2 H 0.55508 0.05782 1.08202
C3 C 0.69113 0.08992 0.90813
C4 C 0.41928 0.14198 1.04747
C5 C 0.64164 0.12697 0.63501
C6 C 0.72866 0.14446 0.52081
C7 C 0.61865 0.11591 0.42091
H3 H 0.69998 0.13041 0.33676
C8 C 0.41444 0.07145 0.4302
H4 H 0.32881 0.04958 0.35264
C9 C 0.31722 0.05529 0.54216
H5 H 0.15085 0.02116 0.55304
C10 C 0.42952 0.08177 0.64132
H6 H 0.34904 0.06798 0.72607
C11 C 0.25662 0.15921 1.15695
H7 H 0.4106 0.18675 1.2101
H8 H 0.0285 0.1811 1.13831
H9 H 0.20082 0.12299 1.20905
C12 C 0.84252 0.04291 0.86246
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0083_Energy_6.895_Density_1.5083 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   12.7229
_cell_length_b                   4.5503
_cell_length_c                   20.1570
_cell_angle_alpha                90
_cell_angle_beta                 101.921
_cell_angle_gamma                90
_cell_volume                     1141.78
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.11227 -0.23741 0.38257
O1 O 0.10669 0.76446 0.14476
O2 O 0.05633 0.52495 0.2268
N1 N 0.18375 0.14839 0.30057
H1 H 0.10726 0.23162 0.28662
N2 N 0.46792 0.30853 0.41015
N3 N 0.12297 0.57309 0.18974
C1 C 0.20865 -0.01222 0.35988
C2 C 0.29486 -0.21164 0.46497
H2 H 0.36127 -0.25011 0.50763
C3 C 0.30277 -0.01956 0.40991
C4 C 0.19628 -0.34174 0.4579
C5 C 0.24734 0.19447 0.25414
C6 C 0.21905 0.40019 0.1997
C7 C 0.2846 0.4396 0.15225
H3 H 0.25966 0.60144 0.11259
C8 C 0.37631 0.27475 0.15568
H4 H 0.42568 0.30069 0.11811
C9 C 0.40401 0.06764 0.20795
H5 H 0.47425 -0.07055 0.20973
C10 C 0.34252 0.03162 0.25637
H6 H 0.36483 -0.1337 0.29565
C11 C 0.15643 -0.54692 0.50481
H7 H 0.09555 -0.44295 0.52846
H8 H 0.12101 -0.74613 0.47863
H9 H 0.22308 -0.6128 0.54555
C12 C 0.39307 0.15918 0.40952
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0084_Energy_6.901_Density_1.5169 New: Pccn
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_Int_Tables_number      56
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,z
3 1/2+x,-y,1/2-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2+y,-z
7 1/2-x,y,1/2+z
8 x,1/2-y,1/2+z
_cell_length_a                   14.9262
_cell_length_b                   20.9078
_cell_length_c                   7.2761
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2270.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.04113 0.1252 0.4024
O1 O 0.26879 -0.07127 0.01641
O2 O 0.26265 0.01927 0.16569
N1 N 0.11178 0.06137 0.29224
H1 H 0.17993 0.06413 0.26877
N2 N 0.29282 0.16458 0.47433
N3 N 0.22554 -0.03075 0.1049
C1 C 0.07257 0.1125 0.37769
C2 C 0.06331 0.21008 0.53956
H2 H 0.08955 0.25176 0.61061
C3 C 0.12039 0.16292 0.45866
C4 C -0.02574 0.1964 0.52112
C5 C 0.07649 0.00494 0.22935
C6 C 0.13212 -0.04084 0.13756
C7 C 0.09663 -0.09865 0.07181
H3 H 0.14234 -0.13087 0.0021
C8 C 0.00721 -0.11296 0.09329
H4 H -0.02104 -0.15744 0.04267
C9 C -0.04817 -0.06868 0.18242
H5 H -0.1188 -0.07928 0.20011
C10 C -0.01463 -0.01171 0.24937
H6 H -0.06069 0.01987 0.32052
C11 C -0.10584 0.23111 0.59192
H7 H -0.15177 0.24523 0.48117
H8 H -0.14416 0.20107 0.68777
H9 H -0.08455 0.27433 0.66479
C12 C 0.21466 0.16449 0.4665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0085_Energy_6.916_Density_1.5006 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   7.1670
_cell_length_b                   15.7974
_cell_length_c                   20.2808
_cell_angle_alpha                90
_cell_angle_beta                 91.454
_cell_angle_gamma                90
_cell_volume                     2295.45
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.758 0.08311 0.07764
O1 O 0.80191 0.41097 0.28864
O2 O 0.6768 0.38257 0.19153
N1 N 0.67312 0.22796 0.14927
H1 H 0.64665 0.29202 0.1447
N2 N 0.37844 0.34959 0.03919
N3 N 0.74409 0.35926 0.24694
C1 C 0.65476 0.18003 0.0931
C2 C 0.57794 0.15379 -0.01855
H2 H 0.51408 0.16572 -0.06667
C3 C 0.56022 0.20925 0.03636
C4 C 0.68074 0.08311 -0.00459
C5 C 0.72101 0.20622 0.21284
C6 C 0.75359 0.27033 0.26162
C7 C 0.79841 0.24865 0.32716
H3 H 0.81523 0.30004 0.36228
C8 C 0.81366 0.16507 0.346
H4 H 0.84614 0.14909 0.39712
C9 C 0.78509 0.10146 0.29843
H5 H 0.79705 0.0349 0.3117
C10 C 0.73949 0.12149 0.2337
H6 H 0.71253 0.07011 0.19917
C11 C 0.73064 0.01327 -0.04999
H7 H 0.87636 0.01932 -0.06499
H8 H 0.71488 -0.04878 -0.02685
H9 H 0.64067 0.0167 -0.09436
C12 C 0.46072 0.28589 0.03624
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0086_Energy_6.919_Density_1.5119 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   7.2211
_cell_length_b                   14.9570
_cell_length_c                   21.0931
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2278.18
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.45576 0.16074 0.07286
O1 O 0.71155 -0.15719 0.29071
O2 O 0.69518 -0.13477 0.18846
N1 N 0.59584 0.01919 0.14439
H1 H 0.64787 -0.04504 0.14086
N2 N 0.90985 -0.09223 0.04334
N3 N 0.67472 -0.10808 0.24492
C1 C 0.59154 0.06839 0.08946
C2 C 0.65428 0.0984 -0.01798
H2 H 0.72109 0.0899 -0.06361
C3 C 0.69115 0.04304 0.03548
C4 C 0.53057 0.16515 -0.00569
C5 C 0.57117 0.04369 0.20635
C6 C 0.60827 -0.01882 0.25624
C7 C 0.5849 0.0058 0.31988
H3 H 0.61003 -0.04453 0.35587
C8 C 0.52787 0.09082 0.33573
H4 H 0.50998 0.1087 0.38522
C9 C 0.49162 0.15292 0.28741
H5 H 0.44555 0.22021 0.29899
C10 C 0.51267 0.12994 0.22438
H6 H 0.4856 0.18029 0.18846
C11 C 0.4616 0.2352 -0.04979
H7 H 0.314 0.22623 -0.06051
H8 H 0.48065 0.30209 -0.02954
H9 H 0.53885 0.23025 -0.09436
C12 C 0.81184 -0.03063 0.0375
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0087_Energy_6.955_Density_1.5243 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.2810
_cell_length_b                   8.0878
_cell_length_c                   11.0126
_cell_angle_alpha                88.643
_cell_angle_beta                 73.878
_cell_angle_gamma                65.733
_cell_volume                     564.913
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.0196 0.53504 0.75567
O1 O 0.49084 -0.1914 0.30056
O2 O 0.23239 -0.09536 0.47722
N1 N 0.12504 0.2172 0.59683
H1 H 0.1169 0.09399 0.58539
N2 N -0.09381 -0.06306 0.80302
N3 N 0.36753 -0.06968 0.38835
C1 C 0.0112 0.31897 0.71193
C2 C -0.21921 0.39126 0.92021
H2 H -0.32034 0.36972 1.00612
C3 C -0.10467 0.25857 0.81218
C4 C -0.19109 0.54818 0.90509
C5 C 0.2591 0.2438 0.49148
C6 C 0.38109 0.10217 0.38837
C7 C 0.52669 0.12404 0.28256
H3 H 0.61678 0.01117 0.20826
C8 C 0.55428 0.283 0.27494
H4 H 0.67217 0.29655 0.19484
C9 C 0.43237 0.42489 0.37318
H5 H 0.44853 0.55292 0.36711
C10 C 0.28919 0.4056 0.47849
H6 H 0.19844 0.51939 0.55196
C11 C -0.28864 0.71398 0.99733
H7 H -0.38626 0.83416 0.95923
H8 H -0.16926 0.74604 1.02083
H9 H -0.38723 0.69185 1.08525
C12 C -0.10119 0.08382 0.8072
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0088_Energy_6.957_Density_1.5041 New: I2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-I 2yc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,1/2+z
4 1/2-x,1/2+y,-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,1/2-z
8 1/2+x,1/2-y,z
_cell_length_a                   13.9441
_cell_length_b                   8.2320
_cell_length_c                   19.9868
_cell_angle_alpha                90
_cell_angle_beta                 93.507
_cell_angle_gamma                90
_cell_volume                     2289.95
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.13335 0.55227 0.18876
O1 O 0.20383 1.02995 -0.07449
O2 O 0.23874 1.01581 0.03341
N1 N 0.14246 0.82541 0.10846
H1 H 0.19513 0.91067 0.10293
N2 N 0.12276 1.15959 0.22235
N3 N 0.18618 0.97837 -0.01809
C1 C 0.13144 0.75793 0.1711
C2 C 0.12766 0.74843 0.28843
H2 H 0.12768 0.79772 0.33885
C3 C 0.12872 0.84748 0.22996
C4 C 0.12811 0.5856 0.27431
C5 C 0.08558 0.80032 0.05126
C6 C 0.1049 0.87501 -0.01105
C7 C 0.04266 0.85158 -0.06824
H3 H 0.06006 0.91114 -0.11443
C8 C -0.0384 0.75653 -0.06548
H4 H -0.08659 0.74187 -0.10983
C9 C -0.05753 0.68084 -0.00478
H5 H -0.12076 0.60438 -0.00159
C10 C 0.00292 0.70196 0.05181
H6 H -0.01289 0.64327 0.09847
C11 C 0.12601 0.44731 0.32235
H7 H 0.18587 0.3631 0.3168
H8 H 0.05984 0.37595 0.31466
H9 H 0.13046 0.49339 0.37381
C12 C 0.12586 1.01858 0.22792
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0089_Energy_6.958_Density_1.5155 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   7.9252
_cell_length_b                   21.3246
_cell_length_c                   7.3682
_cell_angle_alpha                90
_cell_angle_beta                 114.136
_cell_angle_gamma                90
_cell_volume                     1136.38
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.674 0.06991 0.33243
O1 O 1.29328 0.29305 0.89118
O2 O 1.26498 0.19135 0.85368
N1 N 0.96165 0.14343 0.59516
H1 H 1.09118 0.14188 0.71174
N2 N 1.20698 0.04502 1.003
N3 N 1.2043 0.24619 0.8021
C1 C 0.86616 0.08788 0.54668
C2 C 0.8149 -0.01912 0.584
H2 H 0.83731 -0.06425 0.65772
C3 C 0.92513 0.03478 0.66825
C4 C 0.67358 -0.00812 0.40346
C5 C 0.90706 0.20396 0.5403
C6 C 1.02749 0.2549 0.63892
C7 C 0.97319 0.31712 0.58409
H3 H 1.07136 0.3539 0.65943
C8 C 0.80189 0.33056 0.43697
H4 H 0.76236 0.37896 0.3961
C9 C 0.68137 0.28123 0.34034
H5 H 0.54594 0.29077 0.2229
C10 C 0.73284 0.21955 0.39047
H6 H 0.63516 0.18277 0.31306
C11 C 0.53207 -0.05338 0.27596
H7 H 0.54493 -0.06219 0.13537
H8 H 0.39217 -0.03577 0.23972
H9 H 0.55149 -0.09792 0.35617
C12 C 1.07846 0.03804 0.85246
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0090_Energy_6.986_Density_1.4904 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   8.1922
_cell_length_b                   8.7413
_cell_length_c                   9.2480
_cell_angle_alpha                112.360
_cell_angle_beta                 103.073
_cell_angle_gamma                97.955
_cell_volume                     577.773
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.26787 -0.20797 0.29304
O1 O 0.64282 0.30373 0.02065
O2 O 0.64659 0.14307 0.1525
N1 N 0.39032 0.07911 0.25934
H1 H 0.50929 0.06547 0.24658
N2 N 0.34115 0.42335 0.63244
N3 N 0.5709 0.22824 0.0882
C1 C 0.31773 0.00933 0.34938
C2 C 0.20434 -0.01756 0.55281
H2 H 0.16407 0.0264 0.66279
C3 C 0.27685 0.09494 0.49229
C4 C 0.19164 -0.18595 0.45794
C5 C 0.31292 0.16391 0.17662
C6 C 0.39891 0.23751 0.0917
C7 C 0.31696 0.32324 0.00713
H3 H 0.38759 0.37821 -0.05485
C8 C 0.1507 0.33702 0.00348
H4 H 0.08878 0.4033 -0.06283
C9 C 0.06312 0.26369 0.08486
H5 H -0.06978 0.27014 0.07987
C10 C 0.14254 0.18003 0.16946
H6 H 0.07213 0.12107 0.22912
C11 C 0.11975 -0.33995 0.47827
H7 H 0.21432 -0.41579 0.48763
H8 H 0.00443 -0.42276 0.37506
H9 H 0.08267 -0.30102 0.59097
C12 C 0.31141 0.27468 0.56959
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0091_Energy_6.990_Density_1.5260 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   12.0284
_cell_length_b                   7.5254
_cell_length_c                   12.4731
_cell_angle_alpha                90
_cell_angle_beta                 91.718
_cell_angle_gamma                90
_cell_volume                     1128.54
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.76007 0.52931 0.45595
O1 O 0.78509 0.42468 -0.08108
O2 O 0.85413 0.40916 0.08288
N1 N 0.72392 0.4724 0.24264
H1 H 0.80017 0.43057 0.21837
N2 N 0.48054 0.15773 0.2437
N3 N 0.77939 0.45699 0.016
C1 C 0.69029 0.44036 0.34645
C2 C 0.59338 0.33015 0.49332
H2 H 0.53018 0.25271 0.53281
C3 C 0.60169 0.33624 0.37938
C4 C 0.67477 0.42657 0.54627
C5 C 0.65971 0.55678 0.16516
C6 C 0.68459 0.55133 0.05431
C7 C 0.61664 0.63849 -0.02234
H3 H 0.63861 0.63054 -0.1059
C8 C 0.52566 0.73535 0.00835
H4 H 0.47651 0.80674 -0.05193
C9 C 0.50058 0.74373 0.11724
H5 H 0.43099 0.82374 0.14318
C10 C 0.56528 0.65527 0.19359
H6 H 0.5462 0.66372 0.27806
C11 C 0.69685 0.44897 0.66374
H7 H 0.78433 0.42363 0.68625
H8 H 0.67666 0.58414 0.68999
H9 H 0.64624 0.35548 0.70842
C12 C 0.53416 0.23887 0.3059
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0092_Energy_6.995_Density_1.5091 New: Pbcn
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_Int_Tables_number      60
_space_group_name_Hall           '-P 2n 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2+y,1/2-z
7 1/2-x,1/2+y,z
8 x,-y,1/2+z
_cell_length_a                   8.0050
_cell_length_b                   12.3221
_cell_length_c                   23.1397
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2282.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.47111 0.16102 0.07496
O1 O 0.6831 0.656 0.00396
O2 O 0.71276 0.4797 0.00477
N1 N 0.59641 0.36334 0.08923
H1 H 0.64408 0.36825 0.04818
N2 N 0.78049 0.3426 0.24036
N3 N 0.66105 0.56657 0.02769
C1 C 0.56972 0.26209 0.11366
C2 C 0.57936 0.11167 0.17582
H2 H 0.61183 0.06566 0.21424
C3 C 0.61912 0.22363 0.16775
C4 C 0.50306 0.06577 0.12878
C5 C 0.54491 0.46129 0.11121
C6 C 0.57563 0.56142 0.08195
C7 C 0.51743 0.66007 0.1048
H3 H 0.54139 0.73326 0.08013
C8 C 0.43176 0.66279 0.15639
H4 H 0.38783 0.73895 0.17442
C9 C 0.40042 0.56484 0.18535
H5 H 0.33078 0.56465 0.22569
C10 C 0.45472 0.46694 0.16338
H6 H 0.42321 0.39255 0.18596
C11 C 0.45814 -0.05037 0.11988
H7 H 0.5586 -0.09204 0.09633
H8 H 0.34353 -0.05993 0.09457
H9 H 0.44259 -0.08976 0.16194
C12 C 0.7078 0.28787 0.20774
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0093_Energy_7.038_Density_1.4947 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.2745
_cell_length_b                   4.4460
_cell_length_c                   23.1383
_cell_angle_alpha                90
_cell_angle_beta                 96.573
_cell_angle_gamma                90
_cell_volume                     1152.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.3627 -0.06367 0.31319
O1 O -0.15834 0.56745 0.28926
O2 O 0.03369 0.6294 0.2892
N1 N 0.18422 0.28091 0.34887
H1 H 0.16433 0.41694 0.31327
N2 N 0.32029 0.51241 0.49925
N3 N -0.05363 0.50445 0.30813
C1 C 0.29816 0.16354 0.36168
C2 C 0.48525 0.03778 0.4116
H2 H 0.55692 0.04325 0.44715
C3 C 0.3754 0.1969 0.41261
C4 C 0.4919 -0.11322 0.36051
C5 C 0.08556 0.17824 0.37255
C6 C -0.03171 0.28319 0.35333
C7 C -0.13106 0.17245 0.37805
H3 H -0.21804 0.26223 0.36197
C8 C -0.11755 -0.04123 0.42143
H4 H -0.19401 -0.12429 0.44125
C9 C -0.00262 -0.15022 0.43983
H5 H 0.00996 -0.32177 0.47341
C10 C 0.09638 -0.04271 0.41651
H6 H 0.18401 -0.13251 0.4316
C11 C 0.59272 -0.29644 0.34308
H7 H 0.64716 -0.17164 0.3148
H8 H 0.56096 -0.50083 0.31968
H9 H 0.65069 -0.36479 0.38207
C12 C 0.34576 0.37046 0.46005
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0094_Energy_7.110_Density_1.5482 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   14.5488
_cell_length_b                   3.8286
_cell_length_c                   19.9706
_cell_angle_alpha                90
_cell_angle_beta                 90.430
_cell_angle_gamma                90
_cell_volume                     1112.36
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.44153 0.46578 0.58467
O1 O 0.29554 1.06949 0.30463
O2 O 0.37962 1.01862 0.39507
N1 N 0.31559 0.7157 0.49963
H1 H 0.36716 0.82664 0.47161
N2 N 0.124 0.96879 0.63019
N3 N 0.30582 0.96066 0.36254
C1 C 0.33406 0.6312 0.56554
C2 C 0.33522 0.59017 0.6829
H2 H 0.30866 0.62072 0.73326
C3 C 0.28389 0.68229 0.62398
C4 C 0.4223 0.47442 0.67026
C5 C 0.23838 0.65216 0.46164
C6 C 0.23301 0.76921 0.39375
C7 C 0.15436 0.70525 0.35447
H3 H 0.15432 0.79874 0.30321
C8 C 0.08086 0.52537 0.38065
H4 H 0.01941 0.47784 0.35091
C9 C 0.08624 0.40225 0.44668
H5 H 0.0297 0.24972 0.46672
C10 C 0.16259 0.46529 0.48649
H6 H 0.16505 0.36328 0.53716
C11 C 0.4957 0.37395 0.71889
H7 H 0.55885 0.52407 0.71038
H8 H 0.5139 0.09731 0.71444
H9 H 0.47181 0.42388 0.76988
C12 C 0.19615 0.83644 0.62666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0095_Energy_7.147_Density_1.5076 New: Fdd2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_Int_Tables_number      43
_space_group_name_Hall           'F 2 -2d'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/4-x,1/4+y,1/4+z
4 3/4+x,3/4-y,1/4+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/4-x,3/4+y,3/4+z
8 3/4+x,1/4-y,3/4+z
9 1/2+x,y,1/2+z
10 1/2-x,-y,1/2+z
11 3/4-x,1/4+y,3/4+z
12 1/4+x,3/4-y,3/4+z
13 1/2+x,1/2+y,z
14 1/2-x,1/2-y,z
15 3/4-x,3/4+y,1/4+z
16 1/4+x,1/4-y,1/4+z
_cell_length_a                   32.2036
_cell_length_b                   38.1940
_cell_length_c                   3.7159
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4570.5
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.21753 0.20098 0.00975
O1 O 0.01983 0.17934 -0.49978
O2 O 0.07243 0.14751 -0.32403
N1 N 0.1365 0.17645 -0.0291
H1 H 0.11989 0.15476 -0.11084
N2 N 0.14204 0.0911 0.39957
N3 N 0.05384 0.17652 -0.34311
C1 C 0.17705 0.1718 0.07731
C2 C 0.23612 0.14123 0.28152
H2 H 0.25295 0.11978 0.40637
C3 C 0.1923 0.14074 0.22457
C4 C 0.25426 0.17203 0.18138
C5 C 0.11338 0.20659 -0.03689
C6 C 0.0725 0.20698 -0.18638
C7 C 0.04896 0.2379 -0.18888
H3 H 0.0181 0.23676 -0.30518
C8 C 0.06466 0.26851 -0.04799
H4 H 0.04621 0.29229 -0.05085
C9 C 0.10463 0.2685 0.10228
H5 H 0.11667 0.29238 0.22245
C10 C 0.12833 0.23839 0.10661
H6 H 0.15867 0.23869 0.23415
C11 C 0.29858 0.18267 0.21523
H7 H 0.31384 0.1855 -0.04692
H8 H 0.30167 0.20769 0.3589
H9 H 0.31574 0.1627 0.36508
C12 C 0.16549 0.11304 0.31846
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0096_Energy_7.153_Density_1.5054 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.6918
_cell_length_b                   6.6983
_cell_length_c                   15.4155
_cell_angle_alpha                90
_cell_angle_beta                 108.633
_cell_angle_gamma                90
_cell_volume                     1143.99
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.01379 0.32092 0.34175
O1 O 0.58088 0.16343 0.5608
O2 O 0.41483 0.26903 0.58143
N1 N 0.24264 0.4256 0.4483
H1 H 0.27742 0.3823 0.51557
N2 N 0.18213 0.93936 0.53185
N3 N 0.47926 0.24027 0.53095
C1 C 0.12201 0.47906 0.41155
C2 C -0.06084 0.65177 0.38777
H2 H -0.11794 0.77361 0.39602
C3 C 0.06727 0.65088 0.43
C4 C -0.10319 0.48387 0.33694
C5 C 0.31737 0.38545 0.3976
C6 C 0.43391 0.29866 0.43642
C7 C 0.5094 0.2649 0.38297
H3 H 0.5968 0.19665 0.41599
C8 C 0.47238 0.31688 0.29174
H4 H 0.52915 0.29 0.24938
C9 C 0.35817 0.40349 0.25265
H5 H 0.32814 0.44402 0.1805
C10 C 0.28253 0.4359 0.30402
H6 H 0.1944 0.50346 0.27297
C11 C -0.23017 0.43067 0.28457
H7 H -0.25495 0.2869 0.30741
H8 H -0.24609 0.41988 0.2106
H9 H -0.29148 0.54412 0.29535
C12 C 0.13157 0.80786 0.48579
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0097_Energy_7.162_Density_1.4983 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.5284
_cell_length_b                   7.9357
_cell_length_c                   11.0381
_cell_angle_alpha                87.462
_cell_angle_beta                 79.715
_cell_angle_gamma                62.447
_cell_volume                     574.709
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.10164 1.20573 0.1555
O1 O 0.37895 0.91112 0.6835
O2 O 0.27799 1.10194 0.53347
N1 N 0.25711 0.96347 0.33026
H1 H 0.26017 1.06836 0.37977
N2 N 0.61736 0.50428 0.12127
N3 N 0.31472 0.94653 0.58439
C1 C 0.25083 0.98382 0.20604
C2 C 0.29814 0.93406 -0.00849
H2 H 0.3571 0.85207 -0.09548
C3 C 0.34914 0.85171 0.10638
C4 C 0.16811 1.12492 0.00255
C5 C 0.24958 0.82064 0.40229
C6 C 0.2798 0.80897 0.52712
C7 C 0.27879 0.65933 0.59945
H3 H 0.30775 0.65418 0.6928
C8 C 0.24234 0.52258 0.55238
H4 H 0.24196 0.40625 0.60799
C9 C 0.20801 0.53439 0.43065
H5 H 0.17674 0.42884 0.3926
C10 C 0.21177 0.67883 0.35757
H6 H 0.18225 0.68604 0.26436
C11 C 0.0799 1.25818 -0.09484
H7 H 0.12182 1.37393 -0.10051
H8 H -0.087 1.32272 -0.07582
H9 H 0.13871 1.18007 -0.18425
C12 C 0.49446 0.6615 0.11528
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0098_Energy_7.201_Density_1.4855 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   4.5005
_cell_length_b                   10.9632
_cell_length_c                   23.5017
_cell_angle_alpha                90
_cell_angle_beta                 91.216
_cell_angle_gamma                90
_cell_volume                     1159.31
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.65263 0.36391 0.09134
O1 O -0.15959 0.81582 -0.01214
O2 O -0.11135 0.62437 0.01241
N1 N 0.28154 0.559 0.08952
H1 H 0.15187 0.53429 0.05508
N2 N 0.03525 0.57109 0.24004
N3 N -0.04767 0.7357 0.01893
C1 C 0.41992 0.46852 0.12174
C2 C 0.55881 0.34009 0.19775
H2 H 0.55544 0.30344 0.24061
C3 C 0.39072 0.44376 0.1795
C4 C 0.71237 0.28646 0.15459
C5 C 0.31321 0.682 0.09789
C6 C 0.15884 0.76989 0.06345
C7 C 0.20305 0.89547 0.07202
H3 H 0.0823 0.95869 0.04457
C8 C 0.39305 0.93679 0.11448
H4 H 0.42315 1.03393 0.12124
C9 C 0.54621 0.85162 0.14874
H5 H 0.69838 0.8837 0.18207
C10 C 0.5091 0.7278 0.14063
H6 H 0.63448 0.66358 0.16696
C11 C 0.90865 0.17698 0.15664
H7 H 0.90032 0.12697 0.1163
H8 H 1.14096 0.20275 0.16499
H9 H 0.84024 0.11662 0.19105
C12 C 0.19885 0.51246 0.21361
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0099_Energy_7.231_Density_1.4890 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   4.2790
_cell_length_b                   23.6175
_cell_length_c                   11.4797
_cell_angle_alpha                90
_cell_angle_beta                 94.493
_cell_angle_gamma                90
_cell_volume                     1156.57
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.14568 0.09198 0.35552
O1 O 0.67155 -0.00935 0.81114
O2 O 0.62712 0.01374 0.62604
N1 N 0.25439 0.0948 0.55043
H1 H 0.38063 0.05941 0.53248
N2 N 0.49255 0.24777 0.56084
N3 N 0.56476 0.02183 0.73051
C1 C 0.10283 0.12507 0.45897
C2 C -0.07695 0.19903 0.33421
H2 H -0.09719 0.24208 0.3014
C3 C 0.11812 0.1828 0.43532
C4 C -0.23364 0.15426 0.28098
C5 C 0.21651 0.10329 0.66662
C6 C 0.36457 0.0682 0.75607
C7 C 0.31853 0.07767 0.87444
H3 H 0.43623 0.04972 0.93892
C8 C 0.13062 0.1214 0.90681
H4 H 0.09823 0.12911 0.99825
C9 C -0.01938 0.15581 0.81977
H5 H -0.17325 0.1897 0.84428
C10 C 0.021 0.14703 0.70312
H6 H -0.10333 0.17363 0.63771
C11 C -0.44914 0.15298 0.17265
H7 H -0.32181 0.14292 0.09585
H8 H -0.6309 0.12067 0.17899
H9 H -0.56329 0.19401 0.15695
C12 C 0.31924 0.21919 0.50351
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0100_Energy_7.279_Density_1.5220 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   7.9493
_cell_length_b                   11.9713
_cell_length_c                   12.1830
_cell_angle_alpha                90
_cell_angle_beta                 102.578
_cell_angle_gamma                90
_cell_volume                     1131.55
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.4027 0.42161 0.29819
O1 O 0.13585 0.30903 0.78079
O2 O 0.16395 0.45069 0.67346
N1 N 0.28229 0.41993 0.49581
H1 H 0.21915 0.46406 0.54787
N2 N 0.10866 0.70087 0.50777
N3 N 0.19121 0.34954 0.70195
C1 C 0.30704 0.47415 0.40194
C2 C 0.29623 0.62418 0.27526
H2 H 0.2694 0.70885 0.24464
C3 C 0.25602 0.58507 0.37721
C4 C 0.37578 0.54629 0.22249
C5 C 0.33492 0.31752 0.54038
C6 C 0.28958 0.28117 0.64209
C7 C 0.34438 0.17739 0.69005
H3 H 0.30931 0.15474 0.76841
C8 C 0.44585 0.10805 0.64077
H4 H 0.48889 0.02843 0.67983
C9 C 0.49173 0.14279 0.54135
H5 H 0.57412 0.09109 0.50168
C10 C 0.43623 0.24395 0.49172
H6 H 0.47838 0.26709 0.41596
C11 C 0.43992 0.55518 0.11669
H7 H 0.56711 0.5161 0.12592
H8 H 0.35273 0.51355 0.04628
H9 H 0.45167 0.64285 0.0937
C12 C 0.17655 0.64952 0.4482
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0101_Energy_7.362_Density_1.5263 New: Pca21
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_Int_Tables_number      29
_space_group_name_Hall           'P 2c -2ac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,y,1/2+z
4 1/2+x,-y,z
_cell_length_a                   23.6945
_cell_length_b                   3.7853
_cell_length_c                   12.5802
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1128.33
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.49789 1.10496 0.50803
O1 O 0.22863 1.45473 0.43341
O2 O 0.30473 1.35035 0.34067
N1 N 0.3905 1.04108 0.42538
H1 H 0.36955 1.13875 0.3599
N2 N 0.41471 0.52572 0.18035
N3 N 0.27627 1.32089 0.42504
C1 C 0.44745 0.97131 0.41701
C2 C 0.53331 0.82578 0.33484
H2 H 0.56056 0.71985 0.27324
C3 C 0.47312 0.82291 0.32806
C4 C 0.55331 0.96642 0.42768
C5 C 0.35668 1.00611 0.51315
C6 C 0.29988 1.1329 0.51368
C7 C 0.26495 1.08242 0.60247
H3 H 0.22208 1.18273 0.59908
C8 C 0.2848 0.90878 0.6913
H4 H 0.25718 0.85946 0.75838
C9 C 0.34073 0.78835 0.69265
H5 H 0.35625 0.64775 0.76218
C10 C 0.37593 0.8365 0.60625
H6 H 0.41873 0.7332 0.60772
C11 C 0.61278 1.00025 0.46431
H7 H 0.625 1.27633 0.47636
H8 H 0.61889 0.86405 0.54037
H9 H 0.64127 0.88354 0.40553
C12 C 0.44145 0.66689 0.24571
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0102_Energy_7.492_Density_1.4791 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   4.1675
_cell_length_b                   24.0286
_cell_length_c                   11.6308
_cell_angle_alpha                90
_cell_angle_beta                 91.456
_cell_angle_gamma                90
_cell_volume                     1164.32
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.41587 0.43049 0.28042
O1 O 1.0572 0.46832 0.79586
O2 O 1.0659 0.47428 0.60824
N1 N 0.74001 0.40495 0.47765
H1 H 0.86256 0.44187 0.48311
N2 N 0.96701 0.25433 0.42176
N3 N 0.97293 0.45114 0.69904
C1 C 0.63038 0.38661 0.37041
C2 C 0.51749 0.33184 0.20699
H2 H 0.52371 0.29505 0.15283
C3 C 0.66572 0.33458 0.31906
C4 C 0.37177 0.38064 0.17406
C5 C 0.65264 0.38258 0.58091
C6 C 0.76276 0.40413 0.6892
C7 C 0.66734 0.37963 0.79262
H3 H 0.76163 0.39753 0.87208
C8 C 0.46204 0.33477 0.79231
H4 H 0.38772 0.31565 0.8718
C9 C 0.34566 0.3141 0.68645
H5 H 0.1732 0.28008 0.68447
C10 C 0.44055 0.33692 0.58397
H6 H 0.34381 0.32024 0.5038
C11 C 0.19591 0.39393 0.0641
H7 H 0.34141 0.41883 0.00579
H8 H -0.02254 0.41788 0.0799
H9 H 0.12726 0.35523 0.02018
C12 C 0.83157 0.29033 0.37373
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0103_Energy_7.532_Density_1.4837 New: Cc
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_Int_Tables_number      9
_space_group_name_Hall           'C -2yc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   11.0183
_cell_length_b                   10.4293
_cell_length_c                   10.8934
_cell_angle_alpha                90
_cell_angle_beta                 111.992
_cell_angle_gamma                90
_cell_volume                     1160.71
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.00151 0.55396 -0.01106
O1 O 0.59554 0.51682 0.43884
O2 O 0.50472 0.56268 0.22835
N1 N 0.25869 0.61827 0.12755
H1 H 0.34869 0.60145 0.12172
N2 N 0.36493 0.73975 -0.13104
N3 N 0.5022 0.55925 0.34332
C1 C 0.15054 0.61747 0.01157
C2 C 0.03452 0.62951 -0.21889
H2 H 0.01896 0.65378 -0.3206
C3 C 0.15465 0.65291 -0.11042
C4 C -0.05985 0.57661 -0.18154
C5 C 0.26795 0.63238 0.25587
C6 C 0.38846 0.60652 0.36329
C7 C 0.40076 0.62638 0.49463
H3 H 0.49414 0.60423 0.57249
C8 C 0.2968 0.67279 0.5228
H4 H 0.30832 0.69049 0.62496
C9 C 0.17712 0.69691 0.41859
H5 H 0.09373 0.73401 0.43782
C10 C 0.16253 0.67536 0.28849
H6 H 0.06934 0.69626 0.20944
C11 C -0.19516 0.53744 -0.2665
H7 H -0.19925 0.43459 -0.28907
H8 H -0.26525 0.55452 -0.21881
H9 H -0.22738 0.58961 -0.36048
C12 C 0.26886 0.70175 -0.12207
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0104_Energy_7.579_Density_1.5023 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   4.1751
_cell_length_b                   11.4373
_cell_length_c                   24.0074
_cell_angle_alpha                90
_cell_angle_beta                 90.387
_cell_angle_gamma                90
_cell_volume                     1146.37
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.57677 0.57504 0.18207
O1 O -0.07034 1.0953 0.21008
O2 O -0.05883 0.90584 0.22252
N1 N 0.2502 0.77085 0.15373
H1 H 0.12361 0.78037 0.18991
N2 N 0.00845 0.69219 0.00245
N3 N 0.02327 0.99657 0.1962
C1 C 0.35617 0.66108 0.13716
C2 C 0.46606 0.49239 0.08478
H2 H 0.45435 0.43441 0.04902
C3 C 0.31597 0.60459 0.08611
C4 C 0.61695 0.46393 0.13377
C5 C 0.34116 0.87451 0.12975
C6 C 0.23151 0.98516 0.14924
C7 C 0.32336 1.08914 0.12255
H3 H 0.22793 1.17041 0.13866
C8 C 0.52757 1.08719 0.07774
H4 H 0.59738 1.16753 0.05696
C9 C 0.64561 0.97895 0.05956
H5 H 0.8138 0.9749 0.02527
C10 C 0.5527 0.87569 0.08426
H6 H 0.648 0.79366 0.06897
C11 C 0.79101 0.35428 0.14833
H7 H 0.64331 0.29486 0.17325
H8 H 1.00765 0.37232 0.17284
H9 H 0.85935 0.30928 0.10996
C12 C 0.1459 0.65266 0.04058
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0105_Energy_7.586_Density_1.4932 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   9.0649
_cell_length_b                   7.3606
_cell_length_c                   17.2864
_cell_angle_alpha                90
_cell_angle_beta                 90.328
_cell_angle_gamma                90
_cell_volume                     1153.38
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.21577 0.38104 0.32922
O1 O 0.29886 0.2638 0.05755
O2 O 0.07544 0.26903 0.10458
N1 N 0.03972 0.33456 0.25094
H1 H -0.00528 0.30154 0.19821
N2 N 0.25359 0.03408 0.38884
N3 N 0.21126 0.30378 0.10966
C1 C -0.03753 0.30467 0.3185
C2 C -0.10121 0.20873 0.44332
H2 H -0.08531 0.14511 0.49928
C3 C 0.00894 0.21228 0.38466
C4 C -0.22987 0.29211 0.4218
C5 C 0.18067 0.40295 0.24714
C6 C 0.26613 0.39115 0.17838
C7 C 0.40898 0.46388 0.17524
H3 H 0.47019 0.45374 0.12166
C8 C 0.46948 0.54961 0.23875
H4 H 0.57881 0.60873 0.23462
C9 C 0.38754 0.56116 0.30719
H5 H 0.4336 0.63042 0.35742
C10 C 0.24704 0.48919 0.31156
H6 H 0.18427 0.5012 0.36474
C11 C -0.36766 0.31182 0.46767
H7 H -0.46668 0.27913 0.4336
H8 H -0.37932 0.4516 0.48892
H9 H -0.36329 0.21924 0.51727
C12 C 0.14405 0.11749 0.38815
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0106_Energy_7.605_Density_1.5138 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.7816
_cell_length_b                   16.3407
_cell_length_c                   18.4385
_cell_angle_alpha                90
_cell_angle_beta                 93.131
_cell_angle_gamma                90
_cell_volume                     1137.69
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.08938 0.4258 0.30405
O1 O -0.46687 0.14135 0.53486
O2 O -0.26303 0.14625 0.42637
N1 N 0.00988 0.27984 0.37865
H1 H -0.06333 0.21944 0.37187
N2 N 0.49025 0.15432 0.24698
N3 N -0.30373 0.17725 0.48772
C1 C 0.06109 0.32635 0.31775
C2 C 0.17355 0.35384 0.19589
H2 H 0.27154 0.34232 0.1426
C3 C 0.19777 0.29629 0.25432
C4 C 0.02545 0.42679 0.21393
C5 C -0.00748 0.30645 0.44897
C6 C -0.15943 0.25748 0.50331
C7 C -0.18238 0.28695 0.57422
H3 H -0.30564 0.24813 0.61326
C8 C -0.05208 0.36312 0.59384
H4 H -0.07277 0.38489 0.64907
C9 C 0.11056 0.41039 0.54177
H5 H 0.22644 0.46925 0.55693
C10 C 0.12957 0.38331 0.47107
H6 H 0.26231 0.42025 0.43177
C11 C -0.0326 0.50086 0.16791
H7 H -0.31363 0.51683 0.16057
H8 H 0.10537 0.55418 0.19196
H9 H 0.0676 0.48963 0.1142
C12 C 0.35337 0.21819 0.25029
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0107_Energy_7.609_Density_1.5210 New: Fdd2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_Int_Tables_number      43
_space_group_name_Hall           'F 2 -2d'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/4-x,1/4+y,1/4+z
4 3/4+x,3/4-y,1/4+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/4-x,3/4+y,3/4+z
8 3/4+x,1/4-y,3/4+z
9 1/2+x,y,1/2+z
10 1/2-x,-y,1/2+z
11 3/4-x,1/4+y,3/4+z
12 1/4+x,3/4-y,3/4+z
13 1/2+x,1/2+y,z
14 1/2-x,1/2-y,z
15 3/4-x,3/4+y,1/4+z
16 1/4+x,1/4-y,1/4+z
_cell_length_a                   35.9542
_cell_length_b                   33.3634
_cell_length_c                   3.7756
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4529.04
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.15089 0.03489 0.71026
O1 O 0.26813 0.1755 1.23839
O2 O 0.21471 0.17288 0.96375
N1 N 0.19088 0.1061 0.70061
H1 H 0.18777 0.13618 0.75672
N2 N 0.12667 0.17361 0.19836
N3 N 0.24509 0.15734 1.05364
C1 C 0.15979 0.08461 0.6042
C2 C 0.09816 0.07421 0.41457
H2 H 0.07177 0.08161 0.29159
C3 C 0.12856 0.10158 0.4438
C4 C 0.10574 0.0369 0.54388
C5 C 0.22617 0.09243 0.76872
C6 C 0.25326 0.11699 0.94026
C7 C 0.28904 0.10236 1.00992
H3 H 0.30848 0.12197 1.14454
C8 C 0.29939 0.06427 0.90764
H4 H 0.32737 0.05366 0.96086
C9 C 0.2735 0.04039 0.72834
H5 H 0.28158 0.01105 0.62881
C10 C 0.23772 0.05379 0.66588
H6 H 0.21843 0.03503 0.51975
C11 C 0.08122 0.00098 0.54416
H7 H 0.07568 -0.01003 0.81194
H8 H 0.09366 -0.02404 0.39729
H9 H 0.05455 0.0087 0.42172
C12 C 0.12776 0.14116 0.31416
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0108_Energy_7.627_Density_1.4979 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   7.5974
_cell_length_b                   23.0123
_cell_length_c                   7.2436
_cell_angle_alpha                90
_cell_angle_beta                 114.791
_cell_angle_gamma                90
_cell_volume                     1149.72
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.28534 0.07021 0.05362
O1 O 0.66858 0.33012 0.11316
O2 O 0.76587 0.24324 0.23398
N1 N 0.5559 0.15266 0.0727
H1 H 0.68156 0.1723 0.17286
N2 N 1.02242 0.07811 0.39296
N3 N 0.64134 0.27681 0.10839
C1 C 0.51581 0.09788 0.11977
C2 C 0.57083 0.00748 0.2881
H2 H 0.65758 -0.02753 0.38392
C3 C 0.6547 0.0589 0.24746
C4 C 0.3732 0.00701 0.19427
C5 C 0.42995 0.19167 -0.06211
C6 C 0.4665 0.25277 -0.04249
C7 C 0.32701 0.29232 -0.16844
H3 H 0.35765 0.33837 -0.1414
C8 C 0.15562 0.27295 -0.31975
H4 H 0.04766 0.30355 -0.41699
C9 C 0.12483 0.21296 -0.35014
H5 H -0.00476 0.19681 -0.47454
C10 C 0.25832 0.1734 -0.22514
H6 H 0.23164 0.12739 -0.25833
C11 C 0.23518 -0.0386 0.19647
H7 H 0.13649 -0.02194 0.25964
H8 H 0.14578 -0.05498 0.043
H9 H 0.31486 -0.0754 0.2893
C12 C 0.8554 0.06966 0.32782
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0109_Energy_7.765_Density_1.4762 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   8.9135
_cell_length_b                   7.3378
_cell_length_c                   17.9987
_cell_angle_alpha                90
_cell_angle_beta                 97.694
_cell_angle_gamma                90
_cell_volume                     1166.62
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.70492 0.50733 0.166
O1 O 0.26207 0.61843 0.43507
O2 O 0.47418 0.61792 0.38645
N1 N 0.46896 0.5507 0.24428
H1 H 0.52988 0.5857 0.29467
N2 N 0.20303 0.83607 0.11245
N3 N 0.3351 0.58124 0.38309
C1 C 0.52691 0.58216 0.17783
C2 C 0.55763 0.68437 0.05713
H2 H 0.52653 0.75385 0.00398
C3 C 0.46111 0.67624 0.11435
C4 C 0.69459 0.60113 0.07712
C5 C 0.32747 0.48199 0.24968
C6 C 0.25968 0.49518 0.31681
C7 C 0.11481 0.42397 0.32061
H3 H 0.06681 0.43561 0.37272
C8 C 0.03586 0.33744 0.25959
H4 H -0.07447 0.27963 0.26438
C9 C 0.10115 0.32219 0.19309
H5 H 0.04132 0.25078 0.14496
C10 C 0.24299 0.39321 0.18817
H6 H 0.29379 0.37865 0.13687
C11 C 0.82508 0.58647 0.0335
H7 H 0.93285 0.61868 0.06803
H8 H 0.83422 0.44862 0.01073
H9 H 0.81003 0.68372 -0.01311
C12 C 0.31966 0.76423 0.11176
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0110_Energy_7.784_Density_1.5228 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   7.2048
_cell_length_b                   13.5096
_cell_length_c                   12.1343
_cell_angle_alpha                90
_cell_angle_beta                 106.761
_cell_angle_gamma                90
_cell_volume                     1130.9
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.14463 0.09158 0.45721
O1 O -0.36005 0.15276 -0.04595
O2 O -0.1029 0.22012 0.07141
N1 N 0.13037 0.11425 0.23083
H1 H 0.08724 0.18071 0.19026
N2 N 0.65394 0.16493 0.25331
N3 N -0.20601 0.14546 0.03207
C1 C 0.24331 0.11253 0.34494
C2 C 0.50497 0.13738 0.51023
H2 H 0.652 0.15798 0.55746
C3 C 0.43854 0.13601 0.3873
C4 C 0.36333 0.11383 0.56062
C5 C 0.01929 0.03622 0.17644
C6 C -0.14305 0.04917 0.07794
C7 C -0.24842 -0.03272 0.02146
H3 H -0.37111 -0.01933 -0.05351
C8 C -0.19439 -0.12768 0.05929
H4 H -0.27552 -0.19043 0.01375
C9 C -0.03356 -0.1415 0.15596
H5 H 0.01723 -0.21569 0.18437
C10 C 0.06831 -0.06148 0.21426
H6 H 0.19318 -0.07271 0.28867
C11 C 0.37632 0.109 0.68535
H7 H 0.27991 0.16323 0.70784
H8 H 0.33474 0.03609 0.71029
H9 H 0.52371 0.12554 0.73807
C12 C 0.55661 0.15366 0.31429
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0111_Energy_7.790_Density_1.4655 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   7.1938
_cell_length_b                   14.1249
_cell_length_c                   23.1307
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2350.35
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.40699 0.2015 0.00442
O1 O 0.30241 0.0392 0.2695
O2 O 0.4077 -0.00656 0.18538
N1 N 0.50157 0.1159 0.10761
H1 H 0.49818 0.04758 0.123
N2 N 0.9073 -0.02587 0.07047
N3 N 0.36595 0.05781 0.22083
C1 C 0.5386 0.13069 0.04983
C2 C 0.66255 0.10025 -0.04253
H2 H 0.75928 0.06973 -0.07334
C3 C 0.67086 0.08083 0.01804
C4 C 0.52873 0.16515 -0.05653
C5 C 0.45707 0.18213 0.14873
C6 C 0.39177 0.1551 0.20461
C7 C 0.35002 0.22379 0.24654
H3 H 0.29978 0.19926 0.28814
C8 C 0.37348 0.31873 0.235
H4 H 0.34091 0.37194 0.26728
C9 C 0.44076 0.34614 0.18058
H5 H 0.4652 0.42042 0.17092
C10 C 0.4798 0.27979 0.13838
H6 H 0.53137 0.30382 0.09673
C11 C 0.4837 0.20718 -0.11394
H7 H 0.34171 0.18913 -0.12734
H8 H 0.4945 0.2848 -0.11315
H9 H 0.57922 0.18002 -0.14675
C12 C 0.80053 0.02123 0.04568
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0112_Energy_7.803_Density_1.5173 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   20.9051
_cell_length_b                   14.9013
_cell_length_c                   7.3638
_cell_angle_alpha                90
_cell_angle_beta                 98.263
_cell_angle_gamma                90
_cell_volume                     2270.11
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.12094 0.21186 0.3558
O1 O 0.31605 0.5237 0.0434
O2 O 0.22552 0.51596 0.15825
N1 N 0.18502 0.36486 0.26964
H1 H 0.18171 0.43303 0.24434
N2 N 0.08177 0.54658 0.40877
N3 N 0.27585 0.47946 0.11538
C1 C 0.13439 0.32561 0.33861
C2 C 0.03858 0.31688 0.47259
H2 H -0.00215 0.34372 0.53189
C3 C 0.08499 0.37372 0.40539
C4 C 0.05146 0.22763 0.45545
C5 C 0.24172 0.33007 0.22758
C6 C 0.28657 0.38595 0.14986
C7 C 0.34387 0.35043 0.10055
H3 H 0.37495 0.39603 0.03854
C8 C 0.35864 0.26096 0.12669
H4 H 0.40199 0.23202 0.08553
C9 C 0.31601 0.20574 0.20605
H5 H 0.32749 0.1353 0.22912
C10 C 0.25954 0.23919 0.2561
H6 H 0.22905 0.1934 0.31981
C11 C 0.01673 0.14739 0.51278
H7 H -0.00694 0.10854 0.39503
H8 H 0.04986 0.10183 0.59777
H9 H -0.02069 0.16858 0.59304
C12 C 0.08285 0.4682 0.408
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0113_Energy_7.813_Density_1.5299 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.2693
_cell_length_b                   8.4164
_cell_length_c                   20.1589
_cell_angle_alpha                90
_cell_angle_beta                 90.166
_cell_angle_gamma                90
_cell_volume                     2251.33
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.42207 -0.04109 0.17554
O1 O 0.36343 0.69742 0.3066
O2 O 0.39465 0.5803 0.2121
N1 N 0.37897 0.27573 0.20044
H1 H 0.38509 0.38938 0.18172
N2 N 0.31926 0.42525 0.02936
N3 N 0.37301 0.57444 0.27311
C1 C 0.38774 0.15188 0.15639
C2 C 0.40226 0.02732 0.05237
H2 H 0.39906 0.01874 -0.00124
C3 C 0.37856 0.16944 0.08759
C4 C 0.42783 -0.09671 0.09267
C5 C 0.36234 0.27618 0.26753
C6 C 0.3592 0.42244 0.30402
C7 C 0.34083 0.42284 0.37259
H3 H 0.33734 0.53582 0.39836
C8 C 0.32617 0.28261 0.40653
H4 H 0.31142 0.28604 0.45947
C9 C 0.32871 0.13879 0.37154
H5 H 0.31489 0.02741 0.39727
C10 C 0.34603 0.13558 0.304
H6 H 0.34524 0.02143 0.27889
C11 C 0.45587 -0.26166 0.07377
H7 H 0.52505 -0.3 0.09892
H8 H 0.39645 -0.34666 0.08639
H9 H 0.46766 -0.26823 0.02012
C12 C 0.34679 0.31006 0.05625
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0114_Energy_7.853_Density_1.4819 New: Pna21
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
_space_group_name_Hall           'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a                   22.0699
_cell_length_b                   14.1134
_cell_length_c                   3.7311
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1162.17
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.14509 0.30366 0.49508
O1 O 0.37499 0.61107 0.53926
O2 O 0.2761 0.61125 0.50249
N1 N 0.2149 0.46037 0.65851
H1 H 0.21742 0.53089 0.58953
N2 N 0.10307 0.62579 1.04556
N3 N 0.32535 0.57117 0.58573
C1 C 0.15905 0.41626 0.6568
C2 C 0.05346 0.40018 0.70868
H2 H 0.00755 0.42047 0.77926
C3 C 0.10505 0.45958 0.76039
C4 C 0.0678 0.31334 0.56958
C5 C 0.26969 0.42344 0.76124
C6 C 0.32419 0.47761 0.73357
C7 C 0.37992 0.43976 0.84785
H3 H 0.41983 0.48414 0.82114
C8 C 0.38294 0.34997 0.99039
H4 H 0.42574 0.32095 1.08202
C9 C 0.32981 0.29576 1.01713
H5 H 0.33202 0.22511 1.13159
C10 C 0.27482 0.33122 0.90378
H6 H 0.2347 0.28721 0.92904
C11 C 0.02634 0.23297 0.48704
H7 H 0.02724 0.21589 0.20072
H8 H 0.03964 0.16841 0.63106
H9 H -0.02 0.25267 0.56105
C12 C 0.10366 0.55075 0.91348
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0115_Energy_7.900_Density_1.5432 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.8609
_cell_length_b                   14.4022
_cell_length_c                   20.1438
_cell_angle_alpha                90
_cell_angle_beta                 94.921
_cell_angle_gamma                90
_cell_volume                     1115.98
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.57561 0.05796 0.08328
O1 O -0.15076 0.20385 -0.19551
O2 O -0.08368 0.12194 -0.10417
N1 N 0.27867 0.1845 -0.00042
H1 H 0.14676 0.13301 -0.02752
N2 N 0.10517 0.38003 0.12768
N3 N -0.02701 0.19475 -0.13692
C1 C 0.401 0.16624 0.06483
C2 C 0.51842 0.16809 0.18106
H2 H 0.52997 0.19799 0.23065
C3 C 0.38726 0.21822 0.12291
C4 C 0.6243 0.07971 0.16828
C5 C 0.32926 0.26153 -0.03829
C6 C 0.18002 0.2675 -0.10563
C7 C 0.22547 0.34745 -0.14392
H3 H 0.10236 0.34873 -0.19437
C8 C 0.41838 0.42125 -0.11775
H4 H 0.44716 0.4842 -0.14637
C9 C 0.57803 0.41441 -0.05265
H5 H 0.74285 0.47085 -0.03282
C10 C 0.53378 0.33716 -0.01369
H6 H 0.66216 0.33393 0.03633
C11 C 0.75826 0.00662 0.21615
H7 H 0.59257 -0.0555 0.21298
H8 H 1.02048 -0.01599 0.20686
H9 H 0.76536 0.033 0.26716
C12 C 0.23527 0.30704 0.12554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0116_Energy_7.948_Density_1.5525 New: P2/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n'
_symmetry_Int_Tables_number      13
_space_group_name_Hall           '-P 2yac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 1/2+x,-y,1/2+z
_cell_length_a                   14.7465
_cell_length_b                   3.9341
_cell_length_c                   19.1333
_cell_angle_alpha                90
_cell_angle_beta                 91.965
_cell_angle_gamma                90
_cell_volume                     1109.35
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.6678 0.95603 0.16675
O1 O 0.58753 0.10371 0.44595
O2 O 0.65999 0.37583 0.3654
N1 N 0.5695 0.67655 0.26612
H1 H 0.62903 0.60709 0.29213
N2 N 0.36683 0.31622 0.14514
N3 N 0.58746 0.30403 0.39585
C1 C 0.572 0.75325 0.19612
C2 C 0.54743 0.7799 0.07465
H2 H 0.51104 0.73826 0.02515
C3 C 0.51284 0.673 0.14011
C4 C 0.63075 0.93119 0.07956
C5 C 0.49532 0.63483 0.30707
C6 C 0.50378 0.45575 0.3719
C7 C 0.42889 0.41435 0.41438
H3 H 0.43843 0.27124 0.46253
C8 C 0.3459 0.54981 0.39427
H4 H 0.28771 0.51629 0.42676
C9 C 0.33688 0.73149 0.33131
H5 H 0.27202 0.84764 0.31673
C10 C 0.40973 0.77236 0.28846
H6 H 0.40189 0.92185 0.24087
C11 C 0.68655 1.06137 0.02191
H7 H 0.75605 0.96287 0.0255
H8 H 0.69206 1.33929 0.02373
H9 H 0.65563 0.9879 -0.02875
C12 C 0.43261 0.48135 0.14408
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0117_Energy_8.069_Density_1.4865 New: Pna21
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
_space_group_name_Hall           'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a                   12.2750
_cell_length_b                   7.5191
_cell_length_c                   12.5521
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1158.52
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.25391 0.53713 0.50029
O1 O 0.78844 0.43841 0.53009
O2 O 0.61807 0.39278 0.57257
N1 N 0.46267 0.47881 0.4431
H1 H 0.48825 0.44131 0.51761
N2 N 0.42208 0.22196 0.18205
N3 N 0.68986 0.44962 0.50902
C1 C 0.35417 0.4623 0.41506
C2 C 0.19173 0.38833 0.32696
H2 H 0.14094 0.33497 0.26361
C3 C 0.30819 0.3842 0.32477
C4 C 0.15016 0.46375 0.41754
C5 C 0.54525 0.54255 0.37995
C6 C 0.65676 0.52917 0.41067
C7 C 0.73998 0.59421 0.34421
H3 H 0.82344 0.57852 0.37087
C8 C 0.71533 0.67614 0.24927
H4 H 0.77892 0.72792 0.19776
C9 C 0.60551 0.69607 0.22016
H5 H 0.5859 0.7683 0.14757
C10 C 0.52277 0.62963 0.28289
H6 H 0.43851 0.64612 0.2587
C11 C 0.03384 0.48337 0.44894
H7 H 0.01596 0.40835 0.52167
H8 H 0.01189 0.62182 0.46549
H9 H -0.01796 0.43291 0.38476
C12 C 0.37018 0.29713 0.24575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0118_Energy_8.069_Density_1.5316 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.2249
_cell_length_b                   8.4721
_cell_length_c                   10.4831
_cell_angle_alpha                90.956
_cell_angle_beta                 107.455
_cell_angle_gamma                111.835
_cell_volume                     562.219
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.65474 -0.05432 0.30463
O1 O 0.82929 0.73924 0.58162
O2 O 0.63338 0.55691 0.39657
N1 N 0.62908 0.25149 0.37743
H1 H 0.58226 0.34882 0.34292
N2 N 0.16518 0.24154 0.08837
N3 N 0.75706 0.59293 0.51755
C1 C 0.55707 0.10493 0.28789
C2 C 0.35287 -0.08973 0.08664
H2 H 0.22814 -0.14065 -0.01033
C3 C 0.39342 0.06655 0.16421
C4 C 0.4792 -0.17101 0.14902
C5 C 0.75179 0.29396 0.51104
C6 C 0.81462 0.46166 0.58146
C7 C 0.93508 0.50511 0.71936
H3 H 0.97159 0.63182 0.76866
C8 C 0.99731 0.38758 0.78984
H4 H 1.08378 0.41804 0.8976
C9 C 0.9417 0.22442 0.72144
H5 H 0.99019 0.13045 0.77575
C10 C 0.82223 0.17829 0.58607
H6 H 0.77923 0.04904 0.53861
C11 C 0.47255 -0.34022 0.10206
H7 H 0.62904 -0.3445 0.13239
H8 H 0.37243 -0.44446 0.14249
H9 H 0.40686 -0.36662 -0.00842
C12 C 0.27133 0.16425 0.12376
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0119_Energy_8.073_Density_1.4861 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   4.0450
_cell_length_b                   21.3669
_cell_length_c                   13.5279
_cell_angle_alpha                90
_cell_angle_beta                 97.630
_cell_angle_gamma                90
_cell_volume                     1158.85
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.99168 -0.03573 0.2945
O1 O 0.49612 0.14846 0.62089
O2 O 0.44011 0.06727 0.52165
N1 N 0.69549 0.06705 0.35609
H1 H 0.60473 0.04312 0.41258
N2 N 0.33085 0.13736 0.10112
N3 N 0.53515 0.12286 0.5409
C1 C 0.77485 0.03352 0.27494
C2 C 0.81066 -0.00361 0.11355
H2 H 0.76781 -0.00352 0.03269
C3 C 0.69333 0.04475 0.17313
C4 C 0.9747 -0.05073 0.16844
C5 C 0.76665 0.12877 0.37783
C6 C 0.69298 0.15674 0.46839
C7 C 0.77578 0.21942 0.49077
H3 H 0.71591 0.23908 0.56019
C8 C 0.9279 0.25544 0.42536
H4 H 0.99075 0.30363 0.4448
C9 C 1.00058 0.22876 0.3359
H5 H 1.12215 0.2564 0.28349
C10 C 0.92367 0.16701 0.31294
H6 H 0.99013 0.1473 0.24432
C11 C 1.12189 -0.1093 0.13349
H7 H 1.0168 -0.15084 0.16549
H8 H 1.39246 -0.1105 0.15572
H9 H 1.06962 -0.11298 0.05217
C12 C 0.49738 0.09564 0.13364
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0120_Energy_8.134_Density_1.5348 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.7502
_cell_length_b                   15.2233
_cell_length_c                   19.7108
_cell_angle_alpha                90
_cell_angle_beta                 94.338
_cell_angle_gamma                90
_cell_volume                     1122.07
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.51982 0.07715 0.41743
O1 O 1.30146 0.46976 0.34784
O2 O 1.0236 0.3599 0.29555
N1 N 0.76502 0.23349 0.36368
H1 H 0.81336 0.26708 0.31956
N2 N 0.52741 0.21599 0.18429
N3 N 1.13594 0.3991 0.34955
C1 C 0.59748 0.15384 0.35543
C2 C 0.31798 0.03636 0.29426
H2 H 0.20582 0.00117 0.24984
C3 C 0.46997 0.12195 0.29149
C4 C 0.32542 0.00265 0.35845
C5 C 0.89474 0.27838 0.42047
C6 C 1.07195 0.36096 0.41407
C7 C 1.19645 0.40859 0.47196
H3 H 1.32441 0.471 0.46341
C8 C 1.1553 0.37709 0.53641
H4 H 1.2544 0.4141 0.58108
C9 C 0.98495 0.29601 0.54361
H5 H 0.94534 0.27127 0.59421
C10 C 0.85935 0.2481 0.4872
H6 H 0.71919 0.18704 0.49486
C11 C 0.19977 -0.08471 0.38081
H7 H 0.42406 -0.12948 0.39401
H8 H 0.04052 -0.0792 0.42512
H9 H 0.03453 -0.1153 0.33912
C12 C 0.49839 0.17175 0.23196
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0121_Energy_8.152_Density_1.4854 New: I2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2'
_symmetry_Int_Tables_number      5
_space_group_name_Hall           'I 2y'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,1/2+z
4 1/2-x,1/2+y,1/2-z
_cell_length_a                   11.5047
_cell_length_b                   3.9227
_cell_length_c                   25.8347
_cell_angle_alpha                90
_cell_angle_beta                 96.050
_cell_angle_gamma                90
_cell_volume                     1159.41
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.2816 0.01963 0.05953
O1 O 0.80423 0.54815 0.04121
O2 O 0.61327 0.55044 0.02792
N1 N 0.4873 0.2922 0.09567
H1 H 0.49433 0.40273 0.06006
N2 N 0.42277 0.49492 0.23853
N3 N 0.70729 0.47372 0.05515
C1 C 0.37721 0.1974 0.10783
C2 C 0.20806 0.09357 0.14902
H2 H 0.15427 0.08809 0.18122
C3 C 0.32514 0.22233 0.15411
C4 C 0.17179 -0.02159 0.09994
C5 C 0.59291 0.1992 0.1214
C6 C 0.70134 0.29291 0.10299
C7 C 0.80843 0.20815 0.13131
H3 H 0.88752 0.29297 0.11586
C8 C 0.81213 0.02188 0.17665
H4 H 0.8954 -0.04056 0.19861
C9 C 0.70604 -0.08481 0.19375
H5 H 0.70633 -0.24086 0.22851
C10 C 0.59985 0.00251 0.16731
H6 H 0.52017 -0.08697 0.18175
C11 C 0.05641 -0.16777 0.07945
H7 H 0.00299 0.01389 0.05482
H8 H 0.0665 -0.39565 0.05581
H9 H 0.00722 -0.2383 0.11185
C12 C 0.37862 0.37063 0.20035
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0122_Energy_8.163_Density_1.5439 New: Pccn
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_Int_Tables_number      56
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,z
3 1/2+x,-y,1/2-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2+y,-z
7 1/2-x,y,1/2+z
8 x,1/2-y,1/2+z
_cell_length_a                   8.1618
_cell_length_b                   12.4883
_cell_length_c                   22.5358
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2297.01
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.44542 0.18984 0.02204
O1 O 0.67778 0.13867 0.30726
O2 O 0.78203 0.13079 0.21822
N1 N 0.59426 0.12427 0.12639
H1 H 0.70654 0.12107 0.14743
N2 N 0.95068 -0.01843 0.07909
N3 N 0.66 0.13222 0.2529
C1 C 0.59169 0.12765 0.0655
C2 C 0.69249 0.10808 -0.03207
H2 H 0.77893 0.08357 -0.0661
C3 C 0.7176 0.08797 0.02971
C4 C 0.54964 0.16093 -0.04347
C5 C 0.46682 0.12174 0.16612
C6 C 0.49747 0.1253 0.22859
C7 C 0.36755 0.12199 0.2693
H3 H 0.39781 0.12257 0.31621
C8 C 0.20747 0.11687 0.24978
H4 H 0.1064 0.11538 0.28114
C9 C 0.17602 0.11151 0.18875
H5 H 0.05094 0.10335 0.17297
C10 C 0.30236 0.11346 0.14797
H6 H 0.2739 0.10588 0.1011
C11 C 0.47872 0.1933 -0.10162
H7 H 0.45916 0.28018 -0.10361
H8 H 0.36045 0.15375 -0.10961
H9 H 0.56405 0.17169 -0.13717
C12 C 0.84798 0.03017 0.05499
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0123_Energy_8.166_Density_1.5404 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.8034
_cell_length_b                   11.9466
_cell_length_c                   24.6060
_cell_angle_alpha                90
_cell_angle_beta                 90.257
_cell_angle_gamma                90
_cell_volume                     1118.03
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.50653 0.84005 -0.00402
O1 O 1.08315 1.15749 0.18577
O2 O 1.0291 1.08094 0.10562
N1 N 0.75957 0.88532 0.09475
H1 H 0.85424 0.96057 0.0804
N2 N 1.07087 0.57358 0.1334
N3 N 0.98464 1.07834 0.15673
C1 C 0.68862 0.80139 0.05776
C2 C 0.68295 0.6356 0.00679
H2 H 0.73529 0.54793 -0.00138
C3 C 0.76729 0.68737 0.05767
C4 C 0.54263 0.70654 -0.0311
C5 C 0.71048 0.888 0.14997
C6 C 0.82017 0.98325 0.181
C7 C 0.771 0.98656 0.23756
H3 H 0.8664 1.05844 0.26015
C8 C 0.6078 0.89938 0.26387
H4 H 0.56972 0.90376 0.30748
C9 C 0.49278 0.80648 0.23372
H5 H 0.35707 0.73853 0.2542
C10 C 0.54534 0.80032 0.17827
H6 H 0.45139 0.72781 0.15599
C11 C 0.43437 0.6812 -0.088
H7 H 0.57685 0.73381 -0.11712
H8 H 0.15319 0.69598 -0.09459
H9 H 0.49074 0.59325 -0.09712
C12 C 0.93225 0.62721 0.0999
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0124_Energy_8.169_Density_1.4726 New: Fdd2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_Int_Tables_number      43
_space_group_name_Hall           'F 2 -2d'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/4-x,1/4+y,1/4+z
4 3/4+x,3/4-y,1/4+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/4-x,3/4+y,3/4+z
8 3/4+x,1/4-y,3/4+z
9 1/2+x,y,1/2+z
10 1/2-x,-y,1/2+z
11 3/4-x,1/4+y,3/4+z
12 1/4+x,3/4-y,3/4+z
13 1/2+x,1/2+y,z
14 1/2-x,1/2-y,z
15 3/4-x,3/4+y,1/4+z
16 1/4+x,1/4-y,1/4+z
_cell_length_a                   29.8584
_cell_length_b                   17.6043
_cell_length_c                   8.9020
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4679.21
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.10734 0.07446 0.24622
O1 O 0.26028 0.16178 0.78773
O2 O 0.25719 0.12717 0.55225
N1 N 0.18149 0.09892 0.42722
H1 H 0.21613 0.09885 0.43439
N2 N 0.27427 0.03435 0.21466
N3 N 0.23818 0.14654 0.67351
C1 C 0.1631 0.07375 0.29552
C2 C 0.16276 0.02269 0.05032
H2 H 0.17726 -0.00117 -0.05127
C3 C 0.18902 0.04444 0.17733
C4 C 0.11796 0.03487 0.07065
C5 C 0.16249 0.12631 0.55651
C6 C 0.19029 0.15085 0.67842
C7 C 0.17145 0.18063 0.81026
H3 H 0.19431 0.19908 0.89773
C8 C 0.12567 0.1866 0.82552
H4 H 0.1106 0.21002 0.92645
C9 C 0.09805 0.16117 0.70855
H5 H 0.06185 0.16448 0.71988
C10 C 0.11585 0.13151 0.57794
H6 H 0.09271 0.11207 0.49233
C11 C 0.07967 0.01984 -0.03268
H7 H 0.06103 0.07201 -0.05839
H8 H 0.05584 -0.0209 0.01576
H9 H 0.09224 -0.00376 -0.13821
C12 C 0.23572 0.03788 0.1923
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0125_Energy_8.211_Density_1.4883 New: Pccn
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_Int_Tables_number      56
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,z
3 1/2+x,-y,1/2-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2+y,-z
7 1/2-x,y,1/2+z
8 x,1/2-y,1/2+z
_cell_length_a                   20.4724
_cell_length_b                   7.1506
_cell_length_c                   15.8090
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2314.28
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.07766 1.03055 0.33627
O1 O 0.2851 1.04823 0.66373
O2 O 0.1884 0.93448 0.63485
N1 N 0.14742 0.92842 0.47983
H1 H 0.14213 0.90289 0.54373
N2 N 0.03846 0.61493 0.59051
N3 N 0.2437 0.99513 0.6118
C1 C 0.09262 0.91356 0.43025
C2 C -0.01689 0.8401 0.39907
H2 H -0.06391 0.77292 0.40784
C3 C 0.03693 0.81482 0.45521
C4 C -0.00301 0.95353 0.33205
C5 C 0.21061 0.97131 0.45875
C6 C 0.2586 1.00243 0.52299
C7 C 0.32357 1.04284 0.50164
H3 H 0.35813 1.06077 0.55304
C8 C 0.34274 1.05268 0.41816
H4 H 0.39346 1.0808 0.40245
C9 C 0.29607 1.02377 0.35443
H5 H 0.30963 1.02852 0.28793
C10 C 0.23176 0.98482 0.37417
H6 H 0.19772 0.95843 0.32283
C11 C -0.047 1.01417 0.26244
H7 H -0.06151 1.16107 0.27031
H8 H -0.0236 0.99891 0.20048
H9 H -0.09139 0.9289 0.26429
C12 C 0.03631 0.70559 0.5291
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0126_Energy_8.216_Density_1.5269 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   17.3681
_cell_length_b                   4.0733
_cell_length_c                   32.0134
_cell_angle_alpha                90
_cell_angle_beta                 95.088
_cell_angle_gamma                90
_cell_volume                     2255.88
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.62194 0.92988 0.13039
O1 O 0.37864 0.24782 -0.00863
O2 O 0.48516 0.26836 0.03305
N1 N 0.49269 0.60618 0.10136
H1 H 0.51862 0.48989 0.07775
N2 N 0.41251 0.35949 0.20453
N3 N 0.41525 0.33955 0.02436
C1 C 0.53689 0.72071 0.13625
C2 C 0.58557 0.84217 0.20539
H2 H 0.58662 0.84672 0.23932
C3 C 0.52548 0.69054 0.1786
C4 C 0.64263 0.97786 0.18421
C5 C 0.41529 0.66338 0.09116
C6 C 0.37622 0.53416 0.05371
C7 C 0.29735 0.59358 0.0437
H3 H 0.26987 0.48557 0.01524
C8 C 0.25586 0.78523 0.06929
H4 H 0.19504 0.83422 0.06064
C9 C 0.29412 0.91955 0.10572
H5 H 0.26303 1.07973 0.12562
C10 C 0.37154 0.85906 0.1166
H6 H 0.39962 0.9711 0.14471
C11 C 0.71454 1.1442 0.20218
H7 H 0.76722 1.0081 0.19643
H8 H 0.72011 1.39151 0.18931
H9 H 0.71212 1.16823 0.23609
C12 C 0.46364 0.51125 0.19304
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0127_Energy_8.239_Density_1.5089 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   3.7808
_cell_length_b                   36.2760
_cell_length_c                   8.3749
_cell_angle_alpha                90
_cell_angle_beta                 96.442
_cell_angle_gamma                90
_cell_volume                     1141.38
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.21369 0.13965 1.10905
O1 O -0.05827 0.06367 0.3845
O2 O -0.03408 0.11825 0.4962
N1 N 0.27889 0.12773 0.78714
H1 H 0.15346 0.13858 0.68244
N2 N 0.75532 0.21246 0.68036
N3 N 0.04303 0.08443 0.49859
C1 C 0.33764 0.15022 0.92145
C2 C 0.46023 0.20454 1.07003
H2 H 0.54686 0.23281 1.09177
C3 C 0.46851 0.18602 0.92047
C4 C 0.33066 0.18304 1.1844
C5 C 0.35955 0.09112 0.7777
C6 C 0.25063 0.0695 0.63823
C7 C 0.33774 0.03194 0.63344
H3 H 0.24467 0.01677 0.52535
C8 C 0.53512 0.01503 0.76131
H4 H 0.60147 -0.01407 0.75501
C9 C 0.64815 0.03615 0.89815
H5 H 0.80833 0.02372 1.00008
C10 C 0.56107 0.07294 0.90678
H6 H 0.65294 0.08863 1.01397
C11 C 0.29015 0.19272 1.35386
H7 H 0.01125 0.19259 1.37777
H8 H 0.43373 0.17331 1.43791
H9 H 0.39859 0.22026 1.38061
C12 C 0.61667 0.20092 0.78752
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0128_Energy_8.272_Density_1.4878 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   12.6053
_cell_length_b                   7.0576
_cell_length_c                   14.1060
_cell_angle_alpha                90
_cell_angle_beta                 112.720
_cell_angle_gamma                90
_cell_volume                     1157.54
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.44373 0.12581 0.68849
O1 O 0.28872 0.44338 0.19765
O2 O 0.21511 0.37644 0.31054
N1 N 0.34087 0.22475 0.48305
H1 H 0.26373 0.25573 0.42332
N2 N 0.04214 0.09476 0.41154
N3 N 0.30047 0.38916 0.28492
C1 C 0.33386 0.14758 0.56934
C2 C 0.24321 0.01468 0.67213
H2 H 0.17183 -0.04339 0.68787
C3 C 0.23011 0.08253 0.57272
C4 C 0.35354 0.02804 0.7429
C5 C 0.43247 0.26628 0.45741
C6 C 0.41319 0.344 0.35828
C7 C 0.50515 0.38485 0.32887
H3 H 0.48545 0.44351 0.25267
C8 C 0.61694 0.35465 0.39637
H4 H 0.68794 0.38735 0.3736
C9 C 0.63762 0.27938 0.49386
H5 H 0.72507 0.25343 0.54807
C10 C 0.548 0.235 0.52355
H6 H 0.56868 0.17285 0.599
C11 C 0.40237 -0.03094 0.85288
H7 H 0.44626 0.08747 0.9032
H8 H 0.46474 -0.147 0.86651
H9 H 0.33321 -0.08223 0.87499
C12 C 0.12651 0.08694 0.4855
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0129_Energy_8.285_Density_1.5334 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.4991
_cell_length_b                   8.3162
_cell_length_c                   10.6957
_cell_angle_alpha                104.689
_cell_angle_beta                 96.028
_cell_angle_gamma                116.026
_cell_volume                     561.563
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.4686 0.29481 0.62404
O1 O -0.30751 -0.61635 0.35975
O2 O -0.12654 -0.39872 0.55375
N1 N 0.18162 -0.08138 0.571
H1 H 0.08972 -0.18125 0.60966
N2 N 0.23455 -0.12156 0.91331
N3 N -0.16253 -0.45744 0.42769
C1 C 0.32549 0.09184 0.66062
C2 C 0.51423 0.32562 0.87103
H2 H 0.56671 0.38159 0.97905
C3 C 0.3714 0.13069 0.79895
C4 C 0.57923 0.43353 0.79122
C5 C 0.13121 -0.14981 0.43426
C6 C -0.03573 -0.33672 0.36269
C7 C -0.08355 -0.41094 0.22283
H3 H -0.20593 -0.55611 0.17451
C8 C 0.02551 -0.30337 0.15097
H4 H -0.00973 -0.35996 0.04292
C9 C 0.18647 -0.11896 0.21911
H5 H 0.27373 -0.03498 0.16231
C10 C 0.23897 -0.04444 0.35684
H6 H 0.36987 0.0963 0.40486
C11 C 0.72447 0.63999 0.82866
H7 H 0.66557 0.70656 0.77176
H8 H 0.87441 0.66609 0.81067
H9 H 0.74862 0.71114 0.93503
C12 C 0.29363 -0.00796 0.86041
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0130_Energy_8.295_Density_1.5065 New: Pbcn
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_Int_Tables_number      60
_space_group_name_Hall           '-P 2n 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2+y,1/2-z
7 1/2-x,1/2+y,z
8 x,-y,1/2+z
_cell_length_a                   13.7032
_cell_length_b                   8.1317
_cell_length_c                   20.5181
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2286.34
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.13323 0.42783 0.31675
O1 O 0.2061 -0.05232 0.57617
O2 O 0.24015 -0.03881 0.47235
N1 N 0.14257 0.15254 0.39564
H1 H 0.19422 0.06282 0.40304
N2 N 0.11681 -0.18668 0.28618
N3 N 0.18887 0.00291 0.5209
C1 C 0.13212 0.2197 0.33406
C2 C 0.12912 0.22846 0.21963
H2 H 0.12858 0.17918 0.1704
C3 C 0.12949 0.12833 0.27677
C4 C 0.1299 0.39339 0.23304
C5 C 0.08812 0.18648 0.44981
C6 C 0.10952 0.11488 0.51175
C7 C 0.05134 0.15045 0.56635
H3 H 0.07073 0.09416 0.61253
C8 C -0.02838 0.25298 0.56111
H4 H -0.07319 0.27788 0.60365
C9 C -0.05082 0.32248 0.50028
H5 H -0.11375 0.40317 0.49562
C10 C 0.00606 0.29055 0.44627
H6 H -0.01236 0.34481 0.39954
C11 C 0.1273 0.53233 0.1858
H7 H 0.18562 0.62141 0.19484
H8 H 0.05812 0.59988 0.18864
H9 H 0.13699 0.48513 0.13629
C12 C 0.12351 -0.04464 0.2795
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0131_Energy_8.459_Density_1.5131 New: P212121
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
_space_group_name_Hall           'P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a                   6.9611
_cell_length_b                   8.6845
_cell_length_c                   18.8269
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1138.16
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.5002 0.44837 -0.02755
O1 O 0.50826 1.16101 0.11285
O2 O 0.49801 1.05018 0.0088
N1 N 0.43135 0.75887 -0.00252
H1 H 0.45235 0.86789 -0.02303
N2 N 0.32717 0.90723 -0.18307
N3 N 0.48176 1.04507 0.07567
C1 C 0.44082 0.6367 -0.04874
C2 C 0.45708 0.51278 -0.15973
H2 H 0.45706 0.50369 -0.21722
C3 C 0.42077 0.65249 -0.12229
C4 C 0.5007 0.39195 -0.11634
C5 C 0.40947 0.7615 0.06986
C6 C 0.43218 0.90151 0.10903
C7 C 0.4061 0.90415 0.18288
H3 H 0.41798 1.01378 0.21011
C8 C 0.3617 0.77148 0.21969
H4 H 0.3423 0.7752 0.2769
C9 C 0.33958 0.63355 0.18188
H5 H 0.30258 0.52786 0.20968
C10 C 0.36144 0.62866 0.109
H6 H 0.33752 0.52092 0.08117
C11 C 0.54465 0.23057 -0.1371
H7 H 0.67922 0.19077 -0.1131
H8 H 0.43049 0.15077 -0.12136
H9 H 0.55951 0.22543 -0.19494
C12 C 0.37053 0.79206 -0.1553
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0132_Energy_8.468_Density_1.4960 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.6556
_cell_length_b                   7.8870
_cell_length_c                   11.1566
_cell_angle_alpha                75.391
_cell_angle_beta                 79.245
_cell_angle_gamma                62.366
_cell_volume                     575.588
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.33277 0.25292 0.6141
O1 O -0.38528 0.53758 1.08301
O2 O -0.30944 0.64621 0.89003
N1 N 0.02416 0.44879 0.77688
H1 H -0.10892 0.57038 0.7853
N2 N -0.18705 0.95144 0.60485
N3 N -0.26955 0.51666 0.98756
C1 C 0.13508 0.45048 0.66526
C2 C 0.22177 0.57993 0.46136
H2 H 0.21429 0.69377 0.38104
C3 C 0.09331 0.61748 0.57194
C4 C 0.35851 0.38986 0.46877
C5 C 0.05784 0.31122 0.88428
C6 C -0.08636 0.34319 0.98899
C7 C -0.05214 0.20457 1.10006
H3 H -0.16626 0.23621 1.17631
C8 C 0.12089 0.03467 1.11092
H4 H 0.14716 -0.07003 1.19791
C9 C 0.26371 0.00131 1.00976
H5 H 0.40099 -0.13221 1.0168
C10 C 0.23342 0.13623 0.89975
H6 H 0.35076 0.10639 0.82524
C11 C 0.5142 0.29497 0.37324
H7 H 0.47407 0.20544 0.33308
H8 H 0.65618 0.19945 0.4134
H9 H 0.53222 0.40646 0.29763
C12 C -0.05955 0.80071 0.58848
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0133_Energy_8.527_Density_1.4950 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   8.6085
_cell_length_b                   15.1170
_cell_length_c                   9.7233
_cell_angle_alpha                90
_cell_angle_beta                 114.441
_cell_angle_gamma                90
_cell_volume                     1151.95
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.36916 0.28545 0.17043
O1 O 0.99479 -0.02399 0.3377
O2 O 0.71952 -0.01495 0.26803
N1 N 0.57032 0.13638 0.21542
H1 H 0.57502 0.06798 0.21359
N2 N 0.25669 -0.0429 0.06977
N3 N 0.86447 0.02108 0.30812
C1 C 0.41217 0.17446 0.16627
C2 C 0.11139 0.18134 0.06029
H2 H -0.01751 0.15488 0.0099
C3 C 0.25905 0.12623 0.10431
C4 C 0.14993 0.26911 0.08744
C5 C 0.73132 0.17212 0.27187
C6 C 0.87767 0.11537 0.32003
C7 C 1.04369 0.1501 0.38279
H3 H 1.14882 0.10342 0.41865
C8 C 1.06982 0.24004 0.39893
H4 H 1.19752 0.26785 0.4486
C9 C 0.92821 0.29651 0.34875
H5 H 0.94675 0.36761 0.35881
C10 C 0.7636 0.26387 0.28565
H6 H 0.65953 0.31119 0.24682
C11 C 0.03558 0.3475 0.05773
H7 H 0.04717 0.37928 0.16299
H8 H 0.06547 0.39777 -0.00919
H9 H -0.09699 0.32703 -0.00508
C12 C 0.25542 0.03383 0.08481
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0134_Energy_8.556_Density_1.4746 New: Pbcn
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_Int_Tables_number      60
_space_group_name_Hall           '-P 2n 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2+y,1/2-z
7 1/2-x,1/2+y,z
8 x,-y,1/2+z
_cell_length_a                   19.4106
_cell_length_b                   8.1229
_cell_length_c                   14.8146
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2335.82
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.03941 0.9888 0.39252
O1 O 0.27368 0.54942 0.60983
O2 O 0.16291 0.55162 0.58427
N1 N 0.11247 0.71524 0.44839
H1 H 0.10529 0.6371 0.50209
N2 N 0.0031 0.37429 0.39346
N3 N 0.22357 0.59098 0.56289
C1 C 0.05483 0.78096 0.40656
C2 C -0.05854 0.78995 0.35096
H2 H -0.10776 0.73998 0.32939
C3 C -0.00284 0.69001 0.38164
C4 C -0.04333 0.9547 0.35151
C5 C 0.1801 0.74355 0.42714
C6 C 0.23525 0.68515 0.4823
C7 C 0.30413 0.7164 0.45869
H3 H 0.34425 0.67098 0.50331
C8 C 0.32003 0.80211 0.38106
H4 H 0.37359 0.8248 0.36377
C9 C 0.26641 0.85776 0.32519
H5 H 0.2778 0.92307 0.26275
C10 C 0.19842 0.82952 0.34795
H6 H 0.15736 0.87179 0.30394
C11 C -0.08792 1.09456 0.32292
H7 H -0.10444 1.1684 0.38079
H8 H -0.0611 1.17821 0.27682
H9 H -0.13424 1.04808 0.28971
C12 C -0.00175 0.51706 0.38708
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0135_Energy_8.578_Density_1.5111 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.9322
_cell_length_b                   31.7429
_cell_length_c                   9.2495
_cell_angle_alpha                90
_cell_angle_beta                 99.173
_cell_angle_gamma                90
_cell_volume                     1139.75
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.92452 0.12264 -0.21683
O1 O 0.60363 0.2637 0.24967
O2 O 0.46633 0.22333 0.05794
N1 N 0.76841 0.15151 0.03907
H1 H 0.63326 0.17678 -0.01012
N2 N 0.60282 0.04337 0.2216
N3 N 0.62988 0.22999 0.18463
C1 C 0.8166 0.11637 -0.04359
C2 C 0.84682 0.04713 -0.13114
H2 H 0.82376 0.01307 -0.12959
C3 C 0.78454 0.07364 -0.01314
C4 C 0.92259 0.06867 -0.24977
C5 C 0.91127 0.15907 0.18255
C6 C 0.84916 0.19732 0.25512
C7 C 1.00225 0.20489 0.40018
H3 H 0.94965 0.23474 0.44877
C8 C 1.21768 0.17548 0.47702
H4 H 1.34044 0.18231 0.5882
C9 C 1.28423 0.13807 0.40644
H5 H 1.46285 0.11502 0.46276
C10 C 1.13559 0.13002 0.26348
H6 H 1.2005 0.10111 0.2121
C11 C 0.99652 0.05043 -0.38999
H7 H 0.81347 0.0605 -0.48601
H8 H 1.25493 0.05885 -0.41037
H9 H 0.98523 0.01606 -0.38253
C12 C 0.68514 0.05748 0.11577
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0136_Energy_8.595_Density_1.4961 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.9242
_cell_length_b                   4.6973
_cell_length_c                   18.0736
_cell_angle_alpha                90
_cell_angle_beta                 103.143
_cell_angle_gamma                90
_cell_volume                     1151.16
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.66518 -0.15524 0.56902
O1 O 0.43456 0.74578 0.31313
O2 O 0.5057 0.61231 0.42833
N1 N 0.64056 0.21515 0.45157
H1 H 0.5925 0.34146 0.47228
N2 N 0.908 0.26967 0.42852
N3 N 0.49466 0.59431 0.35725
C1 C 0.70566 0.04252 0.50165
C2 C 0.84812 -0.19766 0.56747
H2 H 0.92544 -0.25925 0.57981
C3 C 0.80641 -0.00086 0.5085
C4 C 0.78092 -0.29781 0.60593
C5 C 0.62321 0.20915 0.37363
C6 C 0.553 0.39337 0.32682
C7 C 0.53683 0.38481 0.24726
H3 H 0.4835 0.53245 0.21486
C8 C 0.58694 0.1947 0.21194
H4 H 0.57377 0.18565 0.15044
C9 C 0.65422 0.00699 0.25694
H5 H 0.69229 -0.14938 0.22962
C10 C 0.67251 0.01506 0.33534
H6 H 0.72437 -0.13452 0.36865
C11 C 0.79619 -0.50304 0.6705
H7 H 0.77499 -0.4111 0.72023
H8 H 0.75257 -0.69744 0.65496
H9 H 0.87418 -0.56102 0.6875
C12 C 0.86205 0.14662 0.46469
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0137_Energy_8.704_Density_1.5118 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   8.1514
_cell_length_b                   12.1861
_cell_length_c                   11.9120
_cell_angle_alpha                90
_cell_angle_beta                 105.694
_cell_angle_gamma                90
_cell_volume                     1139.15
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.62865 0.25031 0.56261
O1 O -0.01111 -0.03284 0.69265
O2 O 0.02598 0.10499 0.58475
N1 N 0.3237 0.14597 0.55964
H1 H 0.19335 0.157 0.5427
N2 N 0.01012 0.2944 0.3342
N3 N 0.08201 0.02087 0.64579
C1 C 0.41202 0.22524 0.51903
C2 C 0.44622 0.38144 0.41074
H2 H 0.40719 0.44734 0.34787
C3 C 0.33129 0.30309 0.43581
C4 C 0.61172 0.3646 0.47199
C5 C 0.37511 0.05171 0.62134
C6 C 0.25527 -0.01249 0.66175
C7 C 0.3043 -0.11173 0.7215
H3 H 0.20695 -0.15959 0.74594
C8 C 0.4702 -0.14812 0.74475
H4 H 0.50638 -0.2257 0.78978
C9 C 0.59003 -0.08465 0.70807
H5 H 0.72168 -0.11177 0.72573
C10 C 0.54399 0.01227 0.6477
H6 H 0.6401 0.0572 0.61865
C11 C 0.76462 0.42903 0.46684
H7 H 0.84135 0.45428 0.55355
H8 H 0.84757 0.38207 0.42562
H9 H 0.72293 0.5032 0.41508
C12 C 0.15577 0.29944 0.38072
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0138_Energy_8.721_Density_1.5002 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.4530
_cell_length_b                   7.8371
_cell_length_c                   11.5539
_cell_angle_alpha                73.391
_cell_angle_beta                 77.412
_cell_angle_gamma                63.173
_cell_volume                     573.973
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.42995 0.32533 0.38347
O1 O 0.48513 0.89356 -0.1564
O2 O 0.34188 0.92658 0.02664
N1 N 0.46169 0.64076 0.21014
H1 H 0.378 0.78501 0.17103
N2 N 0.14704 1.05729 0.3572
N3 N 0.47743 0.82856 -0.04526
C1 C 0.39249 0.56702 0.32452
C2 C 0.19604 0.57386 0.51446
H2 H 0.09154 0.64202 0.5865
C3 C 0.26131 0.68348 0.40585
C4 C 0.27533 0.37862 0.51657
C5 C 0.61215 0.54586 0.12879
C6 C 0.62379 0.63759 0.00288
C7 C 0.77689 0.53994 -0.08076
H3 H 0.78013 0.61842 -0.17488
C8 C 0.9175 0.35164 -0.04295
H4 H 1.03706 0.27494 -0.10674
C9 C 0.90929 0.26089 0.0806
H5 H 1.02301 0.11499 0.11168
C10 C 0.76173 0.35555 0.16439
H6 H 0.76461 0.28339 0.25982
C11 C 0.24837 0.21826 0.61455
H7 H 0.21185 0.12323 0.57897
H8 H 0.38409 0.12576 0.66202
H9 H 0.12373 0.2818 0.68163
C12 C 0.19879 0.88768 0.38008
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0139_Energy_8.760_Density_1.5304 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   3.9394
_cell_length_b                   8.9366
_cell_length_c                   16.2276
_cell_angle_alpha                89.196
_cell_angle_beta                 87.053
_cell_angle_gamma                80.479
_cell_volume                     562.667
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.85026 0.70417 0.2366
O1 O 0.37581 0.26027 0.52118
O2 O 0.30431 0.45318 0.43609
N1 N 0.66098 0.44796 0.29843
H1 H 0.51771 0.5055 0.34646
N2 N 0.51547 0.2512 0.09295
N3 N 0.44103 0.32059 0.45416
C1 C 0.73654 0.52622 0.22785
C2 C 0.80034 0.60893 0.09065
H2 H 0.79063 0.60419 0.02407
C3 C 0.72109 0.49054 0.14494
C4 C 0.87185 0.73298 0.13035
C5 C 0.78014 0.29906 0.31811
C6 C 0.67896 0.23519 0.39465
C7 C 0.80719 0.08448 0.41515
H3 H 0.72104 0.04109 0.47387
C8 C 1.03623 -0.00596 0.36218
H4 H 1.13563 -0.12229 0.37945
C9 C 1.1393 0.05598 0.28701
H5 H 1.32559 -0.01213 0.24505
C10 C 1.01441 0.20421 0.26532
H6 H 1.10487 0.2491 0.20733
C11 C 0.95433 0.87652 0.09262
H7 H 0.78623 0.9778 0.11744
H8 H 1.22149 0.89004 0.1018
H9 H 0.92256 0.87353 0.02606
C12 C 0.61168 0.3587 0.11696
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0140_Energy_8.771_Density_1.4909 New: P2/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n'
_symmetry_Int_Tables_number      13
_space_group_name_Hall           '-P 2yac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 1/2+x,-y,1/2+z
_cell_length_a                   7.8794
_cell_length_b                   12.1442
_cell_length_c                   12.0888
_cell_angle_alpha                90
_cell_angle_beta                 93.028
_cell_angle_gamma                90
_cell_volume                     1155.15
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.47591 0.01237 0.21348
O1 O 0.66042 0.54322 0.07615
O2 O 0.7005 0.37454 0.02101
N1 N 0.59843 0.21028 0.1339
H1 H 0.65994 0.24746 0.07013
N2 N 0.91077 0.1297 -0.05599
N3 N 0.6429 0.44239 0.0888
C1 C 0.60031 0.09746 0.1369
C2 C 0.67776 -0.08116 0.08293
H2 H 0.75002 -0.14224 0.03984
C3 C 0.70262 0.03432 0.07005
C4 C 0.5599 -0.10683 0.15755
C5 C 0.53807 0.28707 0.20508
C6 C 0.55742 0.40218 0.18281
C7 C 0.49588 0.48156 0.25483
H3 H 0.51289 0.56745 0.23385
C8 C 0.41729 0.45106 0.34941
H4 H 0.36853 0.51286 0.40448
C9 C 0.40142 0.33881 0.37356
H5 H 0.34372 0.31411 0.44951
C10 C 0.45945 0.25895 0.30326
H6 H 0.44705 0.17294 0.32586
C11 C 0.50348 -0.21759 0.1933
H7 H 0.36632 -0.22929 0.17648
H8 H 0.52969 -0.2296 0.28254
H9 H 0.57014 -0.28056 0.1474
C12 C 0.81726 0.08384 0.0001
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0141_Energy_8.801_Density_1.5541 New: I2/a
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-I 2ya'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,-z
3 1/2+x,1/2+y,1/2+z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,-y,z
7 1/2-x,1/2-y,1/2-z
8 x,1/2-y,1/2+z
_cell_length_a                   24.0988
_cell_length_b                   3.8282
_cell_length_c                   24.8806
_cell_angle_alpha                90
_cell_angle_beta                 105.078
_cell_angle_gamma                90
_cell_volume                     2216.34
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.26138 0.68867 0.17797
O1 O 0.05233 1.44935 0.24471
O2 O 0.13961 1.30651 0.24326
N1 N 0.15854 0.99 0.15893
H1 H 0.16998 1.08524 0.19908
N2 N 0.14111 1.28166 0.0027
N3 N 0.08577 1.30501 0.22145
C1 C 0.20173 0.88899 0.13526
C2 C 0.26506 0.82414 0.07858
H2 H 0.28028 0.84928 0.04141
C3 C 0.21007 0.94628 0.08255
C4 C 0.29821 0.683 0.12667
C5 C 0.10004 0.9873 0.13761
C6 C 0.06359 1.13754 0.16858
C7 C 0.00361 1.13107 0.14794
H3 H -0.02169 1.24667 0.17354
C8 C -0.02143 0.98067 0.09712
H4 H -0.06782 0.97496 0.08057
C9 C 0.01387 0.83003 0.06659
H5 H -0.00602 0.70564 0.02697
C10 C 0.07307 0.83213 0.08602
H6 H 0.09924 0.70662 0.06203
C11 C 0.35815 0.5498 0.138
H7 H 0.38758 0.71578 0.16865
H8 H 0.36209 0.28553 0.15535
H9 H 0.37154 0.54576 0.09918
C12 C 0.17183 1.12839 0.03913
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0142_Energy_8.819_Density_1.4681 New: Pnna
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n a'
_symmetry_Int_Tables_number      52
_space_group_name_Hall           '-P 2a 2bc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,z
3 x,1/2-y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,-z
7 -x,1/2+y,1/2+z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   18.9116
_cell_length_b                   13.7724
_cell_length_c                   9.0076
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2346.1
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.32577 0.1258 0.05695
O1 O 0.58456 0.20176 0.55102
O2 O 0.47443 0.23866 0.50454
N1 N 0.40015 0.13747 0.32121
H1 H 0.40435 0.18913 0.40328
N2 N 0.26158 0.13229 0.60278
N3 N 0.52803 0.18505 0.48618
C1 C 0.3363 0.12761 0.24808
C2 C 0.21296 0.13146 0.21526
H2 H 0.15814 0.13649 0.25009
C3 C 0.2706 0.13072 0.31736
C4 C 0.23395 0.12758 0.07014
C5 C 0.46009 0.08279 0.30508
C6 C 0.52295 0.10361 0.38733
C7 C 0.58263 0.04335 0.37575
H3 H 0.62929 0.06228 0.43959
C8 C 0.58176 -0.03717 0.28479
H4 H 0.628 -0.08388 0.27894
C9 C 0.52077 -0.05772 0.20152
H5 H 0.51899 -0.12184 0.13094
C10 C 0.46183 0.00121 0.2106
H6 H 0.41476 -0.01627 0.1469
C11 C 0.18941 0.12582 -0.06599
H7 H 0.19854 0.19026 -0.13491
H8 H 0.20086 0.0626 -0.13584
H9 H 0.1335 0.12421 -0.03455
C12 C 0.26457 0.13218 0.47337
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0143_Energy_8.831_Density_1.5372 New: P212121
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
_space_group_name_Hall           'P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a                   3.7086
_cell_length_b                   15.9224
_cell_length_c                   18.9726
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1120.33
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.23232 0.31997 0.08043
O1 O -0.14135 0.71633 0.15484
O2 O 0.1208 0.61067 0.20787
N1 N 0.31446 0.4797 0.13661
H1 H 0.28326 0.5122 0.18332
N2 N 0.77792 0.44512 0.30124
N3 N 0.0193 0.64795 0.15253
C1 C 0.37441 0.3947 0.14075
C2 C 0.51011 0.26609 0.19587
H2 H 0.61173 0.22494 0.23683
C3 C 0.52087 0.35547 0.20002
C4 C 0.36077 0.23706 0.13486
C5 C 0.24162 0.52803 0.07852
C6 C 0.09324 0.61033 0.08533
C7 C 0.00931 0.65808 0.02541
H3 H -0.10573 0.71992 0.03383
C8 C 0.07417 0.62743 -0.04132
H4 H 0.00891 0.66466 -0.08757
C9 C 0.23359 0.54801 -0.04886
H5 H 0.30296 0.52546 -0.10123
C10 C 0.31274 0.49957 0.00956
H6 H 0.44757 0.43956 0.00284
C11 C 0.29332 0.14851 0.11332
H7 H 0.0035 0.13546 0.1101
H8 H 0.41169 0.13374 0.06175
H9 H 0.40509 0.10542 0.15263
C12 C 0.66082 0.40271 0.25654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0144_Energy_8.860_Density_1.4995 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.7779
_cell_length_b                   8.7156
_cell_length_c                   11.9921
_cell_angle_alpha                90
_cell_angle_beta                 98.013
_cell_angle_gamma                90
_cell_volume                     1115.49
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.23454 0.44692 0.06805
O1 O 0.39744 1.14875 0.27204
O2 O 0.28443 1.04609 0.12554
N1 N 0.22698 0.75534 0.12396
H1 H 0.21565 0.86512 0.0921
N2 N 0.01172 0.91224 -0.12399
N3 N 0.34587 1.03546 0.22272
C1 C 0.18807 0.63707 0.05198
C2 C 0.09701 0.51933 -0.11665
H2 H 0.04388 0.51291 -0.20053
C3 C 0.11281 0.65703 -0.05179
C4 C 0.15702 0.39595 -0.06399
C5 C 0.29784 0.75235 0.22828
C6 C 0.35721 0.88784 0.27718
C7 C 0.43143 0.88237 0.38262
H3 H 0.47644 0.98815 0.41357
C8 C 0.44717 0.74784 0.44343
H4 H 0.50456 0.74636 0.52559
C9 C 0.38581 0.61533 0.39846
H5 H 0.39201 0.50955 0.44708
C10 C 0.31368 0.61744 0.29373
H6 H 0.26378 0.51411 0.26352
C11 C 0.16178 0.23574 -0.10575
H7 H 0.25836 0.20147 -0.11265
H8 H 0.12352 0.15317 -0.05084
H9 H 0.1072 0.22828 -0.18969
C12 C 0.05874 0.79751 -0.09006
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0145_Energy_8.909_Density_1.5294 New: I2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2'
_symmetry_Int_Tables_number      5
_space_group_name_Hall           'I 2y'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,1/2+z
4 1/2-x,1/2+y,1/2-z
_cell_length_a                   14.5092
_cell_length_b                   3.8016
_cell_length_c                   20.4410
_cell_angle_alpha                90
_cell_angle_beta                 92.832
_cell_angle_gamma                90
_cell_volume                     1126.11
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.4341 0.5314 0.58948
O1 O 0.31621 0.08164 0.30331
O2 O 0.38169 -0.00106 0.40059
N1 N 0.30993 0.26952 0.50196
H1 H 0.36265 0.157 0.47722
N2 N 0.11544 0.01749 0.62332
N3 N 0.31551 0.11293 0.36359
C1 C 0.32701 0.3585 0.56701
C2 C 0.32506 0.4139 0.68125
H2 H 0.297 0.38929 0.72935
C3 C 0.27531 0.31141 0.62199
C4 C 0.41245 0.53274 0.67218
C5 C 0.2368 0.36018 0.46011
C6 C 0.23852 0.28163 0.39183
C7 C 0.16443 0.37371 0.34836
H3 H 0.16954 0.30769 0.29706
C8 C 0.08878 0.54603 0.37093
H4 H 0.0309 0.61867 0.33807
C9 C 0.08728 0.63242 0.43751
H5 H 0.02879 0.77955 0.45436
C10 C 0.15899 0.54099 0.48125
H6 H 0.15622 0.61471 0.53239
C11 C 0.48402 0.64546 0.72251
H7 H 0.54615 0.48105 0.7215
H8 H 0.50654 0.91594 0.71435
H9 H 0.45637 0.62628 0.77128
C12 C 0.18749 0.15329 0.62174
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0146_Energy_8.925_Density_1.4797 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   3.9208
_cell_length_b                   12.1255
_cell_length_c                   13.5923
_cell_angle_alpha                114.499
_cell_angle_beta                 92.873
_cell_angle_gamma                95.835
_cell_volume                     581.928
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.31411 0.74309 0.3364
O1 O 1.13758 1.28099 0.47734
O2 O 1.07557 1.0923 0.46001
N1 N 0.66875 0.92249 0.3019
H1 H 0.80509 0.95454 0.37716
N2 N 0.80998 0.74092 -0.00258
N3 N 1.0146 1.17184 0.42637
C1 C 0.51212 0.80238 0.2552
C2 C 0.32446 0.59706 0.13697
H2 H 0.2887 0.51539 0.06092
C3 C 0.49824 0.7123 0.14921
C4 C 0.21446 0.59866 0.23145
C5 C 0.63227 1.01187 0.2664
C6 C 0.79744 1.13449 0.32678
C7 C 0.75387 1.22555 0.29053
H3 H 0.88477 1.31694 0.34026
C8 C 0.5535 1.19853 0.19524
H4 H 0.52072 1.26784 0.16587
C9 C 0.3876 1.0788 0.13564
H5 H 0.22423 1.05769 0.06135
C10 C 0.42382 0.98801 0.17023
H6 H 0.28506 0.89712 0.12344
C11 C 0.04214 0.49548 0.25132
H7 H 0.19779 0.47995 0.31275
H8 H -0.20986 0.51402 0.28123
H9 H 0.00748 0.4116 0.17577
C12 C 0.66497 0.72888 0.06605
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0147_Energy_8.938_Density_1.4766 New: I2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-I 2yc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,1/2+z
4 1/2-x,1/2+y,-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,1/2-z
8 1/2+x,1/2-y,z
_cell_length_a                   23.5502
_cell_length_b                   3.9275
_cell_length_c                   26.8342
_cell_angle_alpha                90
_cell_angle_beta                 109.978
_cell_angle_gamma                90
_cell_volume                     2332.63
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.36251 0.47371 0.18382
O1 O 0.6331 0.99516 0.2148
O2 O 0.545 0.99092 0.22534
N1 N 0.45065 0.73399 0.1536
H1 H 0.47044 0.84206 0.19035
N2 N 0.35439 0.95114 0.00481
N3 N 0.57885 0.91471 0.19924
C1 C 0.38991 0.64876 0.1377
C2 C 0.28651 0.56956 0.09053
H2 H 0.24487 0.57751 0.05659
C3 C 0.3435 0.68498 0.0889
C4 C 0.28944 0.4513 0.13932
C5 C 0.49122 0.63793 0.12973
C6 C 0.55367 0.72818 0.15076
C7 C 0.59363 0.63644 0.12431
H3 H 0.64028 0.71665 0.14189
C8 C 0.57405 0.44972 0.0781
H4 H 0.6048 0.37954 0.05742
C9 C 0.51329 0.34799 0.05838
H5 H 0.49682 0.19202 0.02291
C10 C 0.47303 0.44068 0.08307
H6 H 0.42661 0.35501 0.06664
C11 C 0.23962 0.3146 0.15597
H7 H 0.23164 0.47001 0.18695
H8 H 0.24966 0.05578 0.17189
H9 H 0.1978 0.30759 0.12169
C12 C 0.35004 0.83063 0.04316
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0148_Energy_8.943_Density_1.5029 New: P21
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
_space_group_name_Hall           'P 2yb'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   3.7327
_cell_length_b                   13.2905
_cell_length_c                   11.5536
_cell_angle_alpha                90
_cell_angle_beta                 91.517
_cell_angle_gamma                90
_cell_volume                     572.967
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.06348 0.48563 0.4996
O1 O -0.4981 0.60698 -0.03296
O2 O -0.27769 0.68261 0.12111
N1 N 0.00832 0.57994 0.289
H1 H -0.05985 0.64737 0.25008
N2 N 0.48784 0.81255 0.36487
N3 N -0.32902 0.60425 0.06128
C1 C 0.07282 0.57928 0.40687
C2 C 0.21234 0.64438 0.59143
H2 H 0.31657 0.69854 0.6541
C3 C 0.21894 0.66001 0.46915
C4 C 0.06895 0.55368 0.62176
C5 C -0.03042 0.49912 0.21585
C6 C -0.19294 0.50975 0.10313
C7 C -0.23394 0.42643 0.02934
H3 H -0.36521 0.43788 -0.0545
C8 C -0.11331 0.33279 0.06319
H4 H -0.14775 0.26898 0.0056
C9 C 0.05466 0.32158 0.17252
H5 H 0.16166 0.24848 0.19818
C10 C 0.09295 0.40221 0.24737
H6 H 0.23074 0.39231 0.33066
C11 C 0.01999 0.51045 0.73912
H7 H -0.26471 0.50054 0.75679
H8 H 0.14673 0.43616 0.74676
H9 H 0.13709 0.56059 0.80501
C12 C 0.3634 0.74445 0.41348
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0149_Energy_8.995_Density_1.4654 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   14.2126
_cell_length_b                   7.0089
_cell_length_c                   23.5963
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2350.54
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.28866 0.42475 -0.00122
O1 O 0.44123 0.30634 0.26197
O2 O 0.49106 0.40537 0.17939
N1 N 0.37335 0.50122 0.1013
H1 H 0.44012 0.49801 0.11827
N2 N 0.54038 0.88195 0.06765
N3 N 0.42517 0.36707 0.21355
C1 C 0.36332 0.54371 0.04466
C2 C 0.40236 0.66911 -0.04471
H2 H 0.43809 0.76288 -0.07435
C3 C 0.42026 0.67116 0.0149
C4 C 0.33307 0.5437 -0.05997
C5 C 0.30511 0.45463 0.13993
C6 C 0.3295 0.39152 0.19555
C7 C 0.25975 0.34596 0.23523
H3 H 0.28271 0.29719 0.27661
C8 C 0.16583 0.36165 0.22159
H4 H 0.11154 0.32797 0.25234
C9 C 0.1406 0.42466 0.16725
H5 H 0.06656 0.43854 0.15622
C10 C 0.20834 0.47026 0.12742
H6 H 0.18699 0.52222 0.08597
C11 C 0.29632 0.49928 -0.11764
H7 H 0.31819 0.35577 -0.13093
H8 H 0.21919 0.50644 -0.11916
H9 H 0.32582 0.6004 -0.14816
C12 C 0.48668 0.78759 0.04277
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0150_Energy_9.006_Density_1.5322 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   24.0341
_cell_length_b                   3.8309
_cell_length_c                   25.3782
_cell_angle_alpha                90
_cell_angle_beta                 105.827
_cell_angle_gamma                90
_cell_volume                     2248.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.07506 0.40389 -0.00702
O1 O -0.00747 1.14593 0.18483
O2 O 0.00281 1.04391 0.10345
N1 N 0.08983 0.69863 0.09117
H1 H 0.04942 0.81004 0.07741
N2 N 0.25412 0.93226 0.12392
N3 N 0.02008 1.01308 0.15515
C1 C 0.11707 0.5872 0.05296
C2 C 0.18211 0.49284 0.00024
H2 H 0.22341 0.49929 -0.00936
C3 C 0.17422 0.61842 0.05086
C4 C 0.13264 0.37366 -0.03584
C5 C 0.10738 0.6787 0.14728
C6 C 0.07278 0.82824 0.17935
C7 C 0.08993 0.80529 0.23676
H3 H 0.06207 0.9212 0.25925
C8 C 0.14107 0.64272 0.26325
H4 H 0.15526 0.62734 0.30759
C9 C 0.17517 0.49306 0.23229
H5 H 0.21487 0.35778 0.25323
C10 C 0.15865 0.50696 0.17572
H6 H 0.185 0.37906 0.15285
C11 C 0.12466 0.24259 -0.09264
H7 H 0.09517 0.41177 -0.12266
H8 H 0.10608 -0.01997 -0.09811
H9 H 0.16653 0.23869 -0.10196
C12 C 0.21801 0.78711 0.09104
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0151_Energy_9.041_Density_1.4942 New: Pna21
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
_space_group_name_Hall           'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a                   18.4666
_cell_length_b                   16.6469
_cell_length_c                   3.7492
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1152.55
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.20402 0.06757 0.97623
O1 O -0.02626 0.35667 1.28091
O2 O 0.08031 0.34858 1.02943
N1 N 0.13057 0.20995 0.84287
H1 H 0.13658 0.27089 0.88285
N2 N 0.26435 0.33292 0.3831
N3 N 0.02014 0.3185 1.11186
C1 C 0.19219 0.16402 0.81187
C2 C 0.31609 0.13833 0.72077
H2 H 0.3708 0.15005 0.62857
C3 C 0.25754 0.19358 0.6799
C4 C 0.29635 0.0676 0.87802
C5 C 0.05995 0.18518 0.86962
C6 C 0.00486 0.23702 1.00496
C7 C -0.06652 0.20995 1.04251
H3 H -0.10616 0.25116 1.15212
C8 C -0.08602 0.13345 0.938
H4 H -0.14188 0.11398 0.96586
C9 C -0.03306 0.08312 0.79142
H5 H -0.04783 0.02375 0.69448
C10 C 0.03823 0.10769 0.76222
H6 H 0.07837 0.06803 0.64401
C11 C 0.34244 -0.00304 0.96457
H7 H 0.34677 -0.01216 1.2533
H8 H 0.32065 -0.0587 0.85163
H9 H 0.39719 0.00639 0.86066
C12 C 0.26215 0.26996 0.52021
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0152_Energy_9.043_Density_1.5274 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.9439
_cell_length_b                   32.7228
_cell_length_c                   8.8451
_cell_angle_alpha                90
_cell_angle_beta                 98.981
_cell_angle_gamma                90
_cell_volume                     1127.51
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.81676 0.13105 -0.19953
O1 O 0.37489 -0.0095 0.23924
O2 O 0.28906 0.0329 0.04634
N1 N 0.61198 0.10149 0.05524
H1 H 0.47587 0.078 -0.00338
N2 N 0.43622 0.20357 0.25454
N3 N 0.42842 0.02369 0.17945
C1 C 0.68496 0.13612 -0.02278
C2 C 0.75056 0.20382 -0.10249
H2 H 0.73933 0.2369 -0.09652
C3 C 0.66031 0.17733 0.0137
C4 C 0.83842 0.18358 -0.22578
C5 C 0.74121 0.09091 0.20347
C6 C 0.65588 0.05282 0.266
C7 C 0.7911 0.04204 0.41649
H3 H 0.71607 0.01292 0.45919
C8 C 1.01421 0.06765 0.50752
H4 H 1.12022 0.05856 0.62347
C9 C 1.10393 0.1049 0.44638
H5 H 1.28817 0.12494 0.51452
C10 C 0.96974 0.11645 0.29887
H6 H 1.04865 0.14524 0.25457
C11 C 0.93674 0.20156 -0.36761
H7 H 0.73902 0.1969 -0.46833
H8 H 1.17598 0.18851 -0.39452
H9 H 0.97856 0.23441 -0.35012
C12 C 0.53946 0.19162 0.1459
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0153_Energy_9.084_Density_1.5259 New: Pna21
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
_space_group_name_Hall           'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a                   19.3219
_cell_length_b                   15.5574
_cell_length_c                   3.7546
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1128.63
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.41222 0.07892 1.05534
O1 O 0.34224 0.46759 0.3143
O2 O 0.28895 0.36413 0.59774
N1 N 0.35812 0.23929 0.879
H1 H 0.31319 0.27301 0.82454
N2 N 0.18134 0.22853 1.22302
N3 N 0.34372 0.40057 0.49517
C1 C 0.3508 0.15976 1.03245
C2 C 0.29179 0.04395 1.30209
H2 H 0.24886 0.01136 1.4307
C3 C 0.28839 0.13051 1.17795
C4 C 0.35498 0.0068 1.25307
C5 C 0.41578 0.28274 0.76577
C6 C 0.40946 0.36331 0.58463
C7 C 0.46839 0.40902 0.47674
H3 H 0.46037 0.46979 0.34135
C8 C 0.53385 0.37729 0.53935
H4 H 0.57936 0.41276 0.45346
C9 C 0.54103 0.29834 0.71547
H5 H 0.59234 0.27346 0.77346
C10 C 0.48358 0.25244 0.82442
H6 H 0.49127 0.19349 0.97339
C11 C 0.37798 -0.08149 1.34914
H7 H 0.38697 -0.12143 1.11259
H8 H 0.42605 -0.0804 1.50547
H9 H 0.33796 -0.11331 1.50763
C12 C 0.22934 0.1832 1.20171
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0154_Energy_9.173_Density_1.5169 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   3.8960
_cell_length_b                   24.0341
_cell_length_c                   12.1536
_cell_angle_alpha                90
_cell_angle_beta                 93.945
_cell_angle_gamma                90
_cell_volume                     1135.33
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.00441 -0.01215 0.65931
O1 O 0.5926 0.18855 0.38144
O2 O 0.53228 0.1045 0.44486
N1 N 0.26248 0.08838 0.62881
H1 H 0.36065 0.07516 0.55671
N2 N 0.57504 0.12304 0.93666
N3 N 0.48237 0.15654 0.45091
C1 C 0.18517 0.04904 0.70624
C2 C 0.16987 -0.00603 0.86508
H2 H 0.21825 -0.01665 0.95155
C3 C 0.26174 0.04652 0.81991
C4 C 0.02723 -0.04269 0.78885
C5 C 0.19598 0.14438 0.62741
C6 C 0.29925 0.17851 0.53918
C7 C 0.2271 0.23582 0.5368
H3 H 0.312 0.26049 0.46906
C8 C 0.05035 0.25989 0.61883
H4 H -0.00838 0.30404 0.615
C9 C -0.05458 0.2266 0.70535
H5 H -0.2004 0.24503 0.76905
C10 C 0.01943 0.17045 0.71045
H6 H -0.06767 0.14569 0.77784
C11 C -0.08614 -0.10114 0.80545
H7 H 0.04964 -0.13019 0.75377
H8 H -0.3621 -0.10607 0.78358
H9 H -0.03301 -0.11292 0.89201
C12 C 0.43202 0.08871 0.88315
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0155_Energy_9.246_Density_1.5075 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.5772
_cell_length_b                   8.0280
_cell_length_c                   21.5480
_cell_angle_alpha                90
_cell_angle_beta                 103.398
_cell_angle_gamma                90
_cell_volume                     2284.76
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.19872 1.0453 0.04874
O1 O 0.41786 0.52844 0.29247
O2 O 0.32321 0.51764 0.19558
N1 N 0.25852 0.78669 0.13447
H1 H 0.26233 0.65896 0.14092
N2 N 0.11603 0.42944 0.05244
N3 N 0.36894 0.59972 0.2437
C1 C 0.20278 0.8438 0.07707
C2 C 0.0938 0.828 -0.02523
H2 H 0.04106 0.76836 -0.06449
C3 C 0.14151 0.7405 0.03148
C4 C 0.1175 0.9935 -0.02364
C5 C 0.31157 0.86916 0.18737
C6 C 0.3644 0.77781 0.24219
C7 C 0.41549 0.86074 0.29774
H3 H 0.45122 0.78512 0.33841
C8 C 0.41918 1.03191 0.30014
H4 H 0.45937 1.09496 0.34317
C9 C 0.37044 1.12343 0.24637
H5 H 0.37331 1.25877 0.2472
C10 C 0.31733 1.04441 0.19186
H6 H 0.27792 1.12091 0.15236
C11 C 0.08435 1.12425 -0.07317
H7 H 0.14377 1.15035 -0.09878
H8 H 0.06667 1.24114 -0.05179
H9 H 0.01732 1.08159 -0.10825
C12 C 0.12763 0.57023 0.04224
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0156_Energy_9.269_Density_1.4988 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   20.9032
_cell_length_b                   4.5681
_cell_length_c                   26.1837
_cell_angle_alpha                90
_cell_angle_beta                 113.199
_cell_angle_gamma                90
_cell_volume                     2298.06
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.04269 0.35713 0.06748
O1 O 0.17468 1.32135 0.04059
O2 O 0.0745 1.11524 0.0261
N1 N 0.06256 0.74392 0.09718
H1 H 0.04134 0.8515 0.0598
N2 N 0.08896 0.88366 0.24971
N3 N 0.13905 1.14504 0.05422
C1 C 0.01958 0.57759 0.11457
C2 C -0.03676 0.36069 0.16696
H2 H -0.04688 0.31099 0.20362
C3 C 0.01592 0.55965 0.16663
C4 C -0.07341 0.23598 0.11623
C5 C 0.1335 0.77265 0.12312
C6 C 0.17157 0.96944 0.10313
C7 C 0.24398 0.99875 0.13082
H3 H 0.26985 1.15443 0.11412
C8 C 0.28036 0.83437 0.17729
H4 H 0.33634 0.8567 0.19849
C9 C 0.24415 0.63189 0.19618
H5 H 0.27286 0.4925 0.23147
C10 C 0.17275 0.60324 0.17021
H6 H 0.14596 0.44263 0.18523
C11 C -0.13271 0.02579 0.1003
H7 H -0.18264 0.13303 0.07632
H8 H -0.12676 -0.15448 0.07484
H9 H -0.13522 -0.06524 0.13815
C12 C 0.05609 0.73541 0.2122
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0157_Energy_9.299_Density_1.5065 New: Pc
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P c'
_symmetry_Int_Tables_number      7
_space_group_name_Hall           'P -2yc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
_cell_length_a                   3.9219
_cell_length_b                   16.0810
_cell_length_c                   9.1604
_cell_angle_alpha                90
_cell_angle_beta                 98.359
_cell_angle_gamma                90
_cell_volume                     571.591
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.95095 0.24477 -0.04262
O1 O 0.62515 0.52631 0.41815
O2 O 0.47759 0.4446 0.22895
N1 N 0.76923 0.30092 0.21301
H1 H 0.63474 0.35068 0.16325
N2 N 0.58689 0.08807 0.3931
N3 N 0.6448 0.45872 0.35485
C1 C 0.82533 0.2318 0.1297
C2 C 0.87067 0.09529 0.04213
H2 H 0.85098 0.02794 0.04335
C3 C 0.79239 0.14739 0.15938
C4 C 0.95836 0.1383 -0.07554
C5 C 0.91659 0.31735 0.35595
C6 C 0.86119 0.39424 0.4266
C7 C 1.01985 0.41083 0.57076
H3 H 0.97323 0.47075 0.6181
C8 C 1.23492 0.35318 0.64838
H4 H 1.36195 0.36808 0.75863
C9 C 1.29442 0.27787 0.57967
H5 H 1.47274 0.23259 0.63643
C10 C 1.13884 0.26017 0.43787
H6 H 1.19684 0.20183 0.38791
C11 C 1.05134 0.1031 -0.21517
H7 H 0.86857 0.12021 -0.31309
H8 H 1.30753 0.12345 -0.23442
H9 H 1.05798 0.03525 -0.20594
C12 C 0.68007 0.11545 0.2876
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0158_Energy_9.335_Density_1.5407 New: Fdd2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_Int_Tables_number      43
_space_group_name_Hall           'F 2 -2d'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/4-x,1/4+y,1/4+z
4 3/4+x,3/4-y,1/4+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/4-x,3/4+y,3/4+z
8 3/4+x,1/4-y,3/4+z
9 1/2+x,y,1/2+z
10 1/2-x,-y,1/2+z
11 3/4-x,1/4+y,3/4+z
12 1/4+x,3/4-y,3/4+z
13 1/2+x,1/2+y,z
14 1/2-x,1/2-y,z
15 3/4-x,3/4+y,1/4+z
16 1/4+x,1/4-y,1/4+z
_cell_length_a                   43.9430
_cell_length_b                   26.5903
_cell_length_c                   3.8257
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4470.17
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.01876 0.06875 0.73937
O1 O 0.14849 0.18356 1.27586
O2 O 0.09931 0.19384 1.24931
N1 N 0.066 0.13431 0.88226
H1 H 0.06993 0.16786 1.00935
N2 N 0.03697 0.25508 0.54749
N3 N 0.12304 0.16934 1.1734
C1 C 0.03749 0.12608 0.74411
C2 C -0.01081 0.14514 0.51147
H2 H -0.02796 0.16921 0.39364
C3 C 0.01835 0.16363 0.61596
C4 C -0.014 0.09448 0.55791
C5 C 0.09217 0.10692 0.83502
C6 C 0.12058 0.12427 0.97124
C7 C 0.1475 0.09692 0.91526
H3 H 0.16838 0.11127 1.02883
C8 C 0.1472 0.05288 0.72585
H4 H 0.16811 0.03207 0.68225
C9 C 0.11948 0.03541 0.59003
H5 H 0.11892 0.00146 0.43151
C10 C 0.09272 0.06159 0.64435
H6 H 0.07178 0.04775 0.52837
C11 C -0.04012 0.06157 0.46169
H7 H -0.05183 0.04611 0.69126
H8 H -0.03282 0.02972 0.29905
H9 H -0.05685 0.08323 0.31314
C12 C 0.02812 0.21396 0.58011
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0159_Energy_9.357_Density_1.4813 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   13.1289
_cell_length_b                   11.9791
_cell_length_c                   14.7853
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2325.32
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.3237 0.46305 0.51709
O1 O 0.03899 0.06995 0.34377
O2 O 0.016 0.23254 0.40792
N1 N 0.16493 0.37517 0.41784
H1 H 0.09133 0.35306 0.43335
N2 N -0.01776 0.60277 0.40592
N3 N 0.06977 0.16552 0.36239
C1 C 0.20727 0.46528 0.46232
C2 C 0.2125 0.6375 0.53821
H2 H 0.18473 0.71868 0.5597
C3 C 0.15666 0.5651 0.47973
C4 C 0.30492 0.59473 0.5636
C5 C 0.21349 0.30287 0.36061
C6 C 0.1681 0.20047 0.33171
C7 C 0.21998 0.1285 0.27231
H3 H 0.18115 0.05343 0.24997
C8 C 0.31623 0.15472 0.24188
H4 H 0.35691 0.09923 0.19654
C9 C 0.36137 0.25529 0.26947
H5 H 0.4363 0.27826 0.24447
C10 C 0.3115 0.32753 0.32695
H6 H 0.34763 0.4057 0.34593
C11 C 0.38517 0.64673 0.62111
H7 H 0.39575 0.60085 0.68476
H8 H 0.45902 0.64834 0.58643
H9 H 0.36447 0.73305 0.63659
C12 C 0.0611 0.5878 0.44036
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0160_Energy_9.418_Density_1.4797 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.9202
_cell_length_b                   11.8287
_cell_length_c                   9.1517
_cell_angle_alpha                90
_cell_angle_beta                 100.091
_cell_angle_gamma                90
_cell_volume                     1163.85
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.1814 -0.10678 0.37304
O1 O -0.02933 0.29314 -0.11381
O2 O -0.00595 0.12097 -0.02555
N1 N 0.17676 0.07232 0.18855
H1 H 0.09942 0.04578 0.11646
N2 N 0.51872 0.10014 0.16491
N3 N 0.02346 0.22414 -0.02115
C1 C 0.24902 -0.00674 0.2762
C2 C 0.41821 -0.11234 0.3992
H2 H 0.51484 -0.13802 0.42735
C3 C 0.3777 -0.02073 0.30085
C4 C 0.32276 -0.16743 0.44804
C5 C 0.19238 0.18733 0.19713
C6 C 0.11976 0.2628 0.09527
C7 C 0.13925 0.38011 0.10609
H3 H 0.0819 0.43329 0.0251
C8 C 0.22785 0.42584 0.21588
H4 H 0.24235 0.5167 0.22309
C9 C 0.29829 0.35291 0.31922
H5 H 0.36677 0.38741 0.409
C10 C 0.28111 0.23733 0.30951
H6 H 0.33503 0.18227 0.39138
C11 C 0.32728 -0.26669 0.54864
H7 H 0.27871 -0.33968 0.49135
H8 H 0.28444 -0.24745 0.64549
H9 H 0.42395 -0.29112 0.58741
C12 C 0.45608 0.04511 0.22789
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0161_Energy_9.463_Density_1.5043 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   9.3932
_cell_length_b                   7.9725
_cell_length_c                   15.3644
_cell_angle_alpha                90
_cell_angle_beta                 95.745
_cell_angle_gamma                90
_cell_volume                     1144.82
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.7953 0.35456 -0.00721
O1 O 0.87356 0.67203 0.37973
O2 O 0.89109 0.68084 0.23938
N1 N 0.93347 0.41009 0.15303
H1 H 0.90954 0.53566 0.15584
N2 N 1.29525 0.18636 0.12176
N3 N 0.89293 0.60075 0.31023
C1 C 0.93803 0.33442 0.07194
C2 C 1.01348 0.19499 -0.05005
H2 H 1.08741 0.12617 -0.08672
C3 C 1.04782 0.24442 0.03902
C4 C 0.8806 0.24694 -0.08461
C5 C 0.93433 0.33129 0.23239
C6 C 0.91633 0.42293 0.3104
C7 C 0.91801 0.34111 0.39148
H3 H 0.90504 0.41641 0.44904
C8 C 0.93549 0.16965 0.39722
H4 H 0.93583 0.10799 0.46031
C9 C 0.95133 0.07705 0.32095
H5 H 0.9619 -0.05871 0.32458
C10 C 0.95145 0.15604 0.24092
H6 H 0.96321 0.08319 0.18234
C11 C 0.80713 0.21879 -0.17379
H7 H 0.7652 0.33584 -0.20359
H8 H 0.71749 0.13103 -0.17193
H9 H 0.88203 0.16673 -0.21663
C12 C 1.18236 0.2132 0.08557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0162_Energy_9.470_Density_1.5440 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   24.8323
_cell_length_b                   3.7986
_cell_length_c                   24.6624
_cell_angle_alpha                90
_cell_angle_beta                 106.736
_cell_angle_gamma                90
_cell_volume                     2227.81
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.07457 0.14927 0.23898
O1 O 0.00082 0.79474 0.44757
O2 O 0.00303 0.68271 0.36135
N1 N 0.08992 0.39522 0.34345
H1 H 0.04911 0.48721 0.33104
N2 N 0.25006 0.68668 0.3754
N3 N 0.02471 0.66547 0.41464
C1 C 0.11579 0.3216 0.30228
C2 C 0.17617 0.30133 0.24451
H2 H 0.21496 0.34307 0.23336
C3 C 0.17007 0.38755 0.29901
C4 C 0.12823 0.17585 0.20697
C5 C 0.10987 0.36254 0.40128
C6 C 0.07802 0.49389 0.43684
C7 C 0.09821 0.46348 0.49598
H3 H 0.07231 0.56881 0.52084
C8 C 0.14893 0.30085 0.52082
H4 H 0.16513 0.27898 0.56649
C9 C 0.17963 0.16046 0.48627
H5 H 0.21847 0.0191 0.50573
C10 C 0.161 0.19248 0.42802
H6 H 0.18544 0.07787 0.40241
C11 C 0.119 0.0748 0.14671
H7 H 0.08185 0.20459 0.11886
H8 H 0.11162 -0.20852 0.14037
H9 H 0.15607 0.14636 0.13351
C12 C 0.21342 0.54902 0.3414
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0163_Energy_9.474_Density_1.4591 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   15.3893
_cell_length_b                   7.1529
_cell_length_c                   21.4442
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2360.54
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.03358 0.59396 0.12503
O1 O 0.26438 0.93831 -0.0807
O2 O 0.25948 0.79256 0.00872
N1 N 0.11217 0.68987 0.05584
H1 H 0.17906 0.70338 0.05572
N2 N 0.29168 0.50785 0.14768
N3 N 0.22232 0.85909 -0.0389
C1 C 0.0758 0.60903 0.10736
C2 C 0.07244 0.44723 0.20319
H2 H 0.09928 0.37321 0.24303
C3 C 0.12493 0.52401 0.15458
C4 C -0.01455 0.47267 0.19395
C5 C 0.07599 0.75986 0.00232
C6 C 0.1297 0.84346 -0.04463
C7 C 0.09307 0.91731 -0.0993
H3 H 0.13686 0.98065 -0.13288
C8 C 0.00469 0.911 -0.10917
H4 H -0.02404 0.96891 -0.15115
C9 C -0.04861 0.82918 -0.0638
H5 H -0.11833 0.82355 -0.0711
C10 C -0.01407 0.75507 -0.00978
H6 H -0.05861 0.69217 0.02336
C11 C -0.08951 0.40951 0.23235
H7 H -0.12617 0.52616 0.25257
H8 H -0.13536 0.32561 0.2048
H9 H -0.06652 0.32259 0.27094
C12 C 0.21602 0.51393 0.15174
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0164_Energy_9.570_Density_1.5033 New: P21
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
_space_group_name_Hall           'P 2yb'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   8.8338
_cell_length_b                   7.2731
_cell_length_c                   8.9154
_cell_angle_alpha                90
_cell_angle_beta                 90.207
_cell_angle_gamma                90
_cell_volume                     572.803
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.66536 0.01332 0.72784
O1 O 0.10869 0.11074 0.22773
O2 O 0.22171 0.13107 0.44557
N1 N 0.50903 0.06483 0.47007
H1 H 0.40788 0.09956 0.51878
N2 N 0.77585 0.3493 0.24532
N3 N 0.22138 0.08726 0.30875
C1 C 0.64396 0.08999 0.54655
C2 C 0.89138 0.17922 0.61037
H2 H 1.00189 0.24005 0.59186
C3 C 0.77512 0.17857 0.49845
C4 C 0.84846 0.09771 0.74197
C5 C 0.49493 -0.00267 0.32683
C6 C 0.35586 0.00789 0.24546
C7 C 0.34459 -0.06197 0.09912
H3 H 0.23706 -0.05198 0.04057
C8 C 0.46696 -0.1449 0.03179
H4 H 0.45446 -0.20094 -0.08035
C9 C 0.60401 -0.15822 0.11093
H5 H 0.70058 -0.22694 0.06022
C10 C 0.61812 -0.08839 0.25431
H6 H 0.72462 -0.101 0.3148
C11 C 0.93521 0.0778 0.88475
H7 H 0.87292 0.13307 0.98106
H8 H 0.96203 -0.06681 0.90772
H9 H 1.04276 0.15156 0.8756
C12 C 0.78054 0.27134 0.35962
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0165_Energy_9.592_Density_1.5088 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.5246
_cell_length_b                   7.9503
_cell_length_c                   11.3712
_cell_angle_alpha                75.033
_cell_angle_beta                 72.000
_cell_angle_gamma                62.975
_cell_volume                     570.717
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.69445 -0.04424 0.71321
O1 O 0.05381 0.76231 0.43234
O2 O 0.04965 0.56631 0.6068
N1 N 0.35641 0.24581 0.63188
H1 H 0.20856 0.34412 0.65964
N2 N -0.07309 0.21331 0.88405
N3 N 0.13393 0.6057 0.49453
C1 C 0.43858 0.10026 0.7207
C2 C 0.44152 -0.09963 0.91421
H2 H 0.37461 -0.15624 1.0057
C3 C 0.32061 0.05207 0.83524
C4 C 0.64603 -0.16707 0.8615
C5 C 0.43782 0.29214 0.50893
C6 C 0.3262 0.46707 0.4389
C7 C 0.40272 0.51159 0.31109
H3 H 0.30807 0.64206 0.26115
C8 C 0.59111 0.39037 0.25133
H4 H 0.64835 0.4234 0.15188
C9 C 0.70578 0.22215 0.31985
H5 H 0.85528 0.12486 0.27482
C10 C 0.63096 0.17317 0.44494
H6 H 0.72277 0.03803 0.49237
C11 C 0.81858 -0.32294 0.91423
H7 H 0.93683 -0.27618 0.91098
H8 H 0.89069 -0.44722 0.86451
H9 H 0.76061 -0.36846 1.01231
C12 C 0.10564 0.13959 0.86346
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0166_Energy_9.688_Density_1.5040 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.9345
_cell_length_b                   21.5910
_cell_length_c                   13.4873
_cell_angle_alpha                90
_cell_angle_beta                 91.886
_cell_angle_gamma                90
_cell_volume                     1145.12
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.0904 0.13181 0.44176
O1 O 0.54778 -0.13796 0.35998
O2 O 0.55366 -0.04412 0.42129
N1 N 0.21146 0.04451 0.33384
H1 H 0.33768 0.02726 0.39571
N2 N 0.40481 0.13941 0.09932
N3 N 0.46333 -0.08254 0.35487
C1 C 0.09533 0.1051 0.33633
C2 C -0.02886 0.20933 0.30033
H2 H -0.03655 0.25115 0.25546
C3 C 0.11259 0.15243 0.26623
C4 C -0.14665 0.20557 0.39466
C5 C 0.13733 0.00071 0.26275
C6 C 0.25817 -0.06152 0.27181
C7 C 0.18155 -0.1056 0.19784
H3 H 0.28458 -0.15173 0.20891
C8 C -0.01285 -0.09021 0.11478
H4 H -0.06999 -0.12374 0.0566
C9 C -0.13956 -0.02964 0.10629
H5 H -0.30012 -0.01732 0.04222
C10 C -0.06791 0.01458 0.17783
H6 H -0.17557 0.0606 0.16932
C11 C -0.29643 0.25425 0.45854
H7 H -0.09931 0.27928 0.50194
H8 H -0.47072 0.23418 0.51144
H9 H -0.43933 0.28827 0.41381
C12 C 0.27056 0.1457 0.1746
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0167_Energy_9.732_Density_1.4924 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   12.0493
_cell_length_b                   7.9648
_cell_length_c                   12.7827
_cell_angle_alpha                90
_cell_angle_beta                 109.832
_cell_angle_gamma                90
_cell_volume                     1154
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.15887 0.56627 0.17611
O1 O 0.68768 0.37196 0.1945
O2 O 0.51528 0.25013 0.13762
N1 N 0.32579 0.42684 0.09818
H1 H 0.37048 0.31492 0.10427
N2 N 0.16782 0.03881 -0.04644
N3 N 0.57857 0.38045 0.15715
C1 C 0.21408 0.42269 0.10467
C2 C 0.02978 0.30956 0.09382
H2 H -0.04197 0.21899 0.07057
C3 C 0.13445 0.29028 0.06612
C4 C 0.02947 0.45277 0.15234
C5 C 0.39845 0.56284 0.10625
C6 C 0.52312 0.54242 0.13585
C7 C 0.59759 0.68176 0.14608
H3 H 0.69178 0.65931 0.16969
C8 C 0.55133 0.84157 0.12523
H4 H 0.60861 0.94948 0.13221
C9 C 0.42862 0.86255 0.09207
H5 H 0.39025 0.9866 0.07085
C10 C 0.3541 0.72743 0.08332
H6 H 0.25945 0.74831 0.05525
C11 C -0.06328 0.51294 0.19609
H7 H -0.03858 0.4875 0.28554
H8 H -0.0782 0.64857 0.18481
H9 H -0.14647 0.44801 0.15382
C12 C 0.1542 0.15333 0.00517
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0168_Energy_9.813_Density_1.5501 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   21.4330
_cell_length_b                   4.2982
_cell_length_c                   25.0266
_cell_angle_alpha                90
_cell_angle_beta                 105.466
_cell_angle_gamma                90
_cell_volume                     2222.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.01212 1.14311 0.07043
O1 O 0.18884 0.12521 0.02239
O2 O 0.10223 0.41036 0.01332
N1 N 0.08991 0.763 0.09294
H1 H 0.075 0.67593 0.05322
N2 N 0.09432 0.53665 0.24566
N3 N 0.15872 0.32979 0.04003
C1 C 0.04502 0.91177 0.11444
C2 C -0.02236 1.07548 0.1692
H2 H -0.03938 1.09663 0.20617
C3 C 0.03285 0.89467 0.16648
C4 C -0.05246 1.22014 0.12054
C5 C 0.15299 0.68617 0.11824
C6 C 0.18785 0.47715 0.09228
C7 C 0.25275 0.4036 0.11754
H3 H 0.27665 0.24306 0.09598
C8 C 0.28445 0.53254 0.1679
H4 H 0.33459 0.47358 0.18754
C9 C 0.25128 0.74335 0.19323
H5 H 0.27683 0.85676 0.23171
C10 C 0.18715 0.81741 0.16929
H6 H 0.16281 0.9875 0.1888
C11 C -0.11182 1.41658 0.10786
H7 H -0.15259 1.29724 0.07917
H8 H -0.10455 1.63714 0.08845
H9 H -0.12464 1.46501 0.14653
C12 C 0.06685 0.70043 0.20981
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0169_Energy_9.816_Density_1.4721 New: P2/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n'
_symmetry_Int_Tables_number      13
_space_group_name_Hall           '-P 2yac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 1/2+x,-y,1/2+z
_cell_length_a                   13.3471
_cell_length_b                   3.9683
_cell_length_c                   22.3793
_cell_angle_alpha                90
_cell_angle_beta                 99.270
_cell_angle_gamma                90
_cell_volume                     1169.85
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.48546 0.41415 0.13126
O1 O 0.31613 1.05247 -0.13113
O2 O 0.40744 1.0593 -0.04074
N1 N 0.34976 0.72945 0.0483
H1 H 0.40591 0.85179 0.0304
N2 N 0.14304 0.93906 0.14744
N3 N 0.32934 0.96993 -0.07692
C1 C 0.37137 0.61259 0.10736
C2 C 0.36683 0.48531 0.20933
H2 H 0.33669 0.47848 0.25151
C3 C 0.31521 0.63421 0.1547
C4 C 0.46017 0.35793 0.2039
C5 C 0.26603 0.65124 0.00654
C6 C 0.25458 0.76652 -0.05461
C7 C 0.16771 0.68575 -0.09637
H3 H 0.16343 0.78533 -0.14177
C8 C 0.09155 0.48949 -0.07986
H4 H 0.02399 0.42837 -0.11208
C9 C 0.10348 0.36702 -0.02029
H5 H 0.04594 0.20351 -0.0066
C10 C 0.18755 0.44631 0.02178
H6 H 0.19437 0.34352 0.06717
C11 C 0.53708 0.20141 0.2515
H7 H 0.59802 0.38141 0.2678
H8 H 0.57281 -0.01889 0.2342
H9 H 0.50058 0.12336 0.28978
C12 C 0.22089 0.80031 0.15039
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0170_Energy_9.825_Density_1.4795 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   8.3133
_cell_length_b                   19.6731
_cell_length_c                   7.8833
_cell_angle_alpha                90
_cell_angle_beta                 115.468
_cell_angle_gamma                90
_cell_volume                     1164.01
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.47161 0.14239 0.3219
O1 O -0.30744 0.01984 -0.27136
O2 O -0.19809 0.11138 -0.10413
N1 N 0.14009 0.14112 0.01985
H1 H 0.01898 0.15062 0.02029
N2 N 0.06678 0.32385 -0.10775
N3 N -0.18033 0.05869 -0.18582
C1 C 0.28839 0.17787 0.13794
C2 C 0.46838 0.27205 0.28604
H2 H 0.50859 0.32505 0.30491
C3 C 0.30607 0.24812 0.13936
C4 C 0.57318 0.22087 0.3955
C5 C 0.1425 0.08636 -0.08672
C6 C -0.00949 0.04385 -0.18165
C7 C 0.003 -0.01501 -0.27619
H3 H -0.11383 -0.04707 -0.34163
C8 C 0.15973 -0.03133 -0.28637
H4 H 0.16681 -0.07751 -0.35825
C9 C 0.30599 0.01265 -0.20645
H5 H 0.42813 0.00274 -0.22122
C10 C 0.29778 0.06958 -0.1078
H6 H 0.41368 0.10222 -0.04245
C11 C 0.75264 0.22637 0.55626
H7 H 0.7569 0.20156 0.68256
H8 H 0.85535 0.20292 0.52284
H9 H 0.78712 0.27991 0.5904
C12 C 0.1759 0.28996 0.0047
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0171_Energy_9.859_Density_1.5259 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   14.1214
_cell_length_b                   6.9562
_cell_length_c                   22.9795
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2257.31
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.28466 0.02713 0.23687
O1 O 0.38634 0.239 0.52043
O2 O 0.45643 0.16915 0.43839
N1 N 0.35865 0.08342 0.34777
H1 H 0.41996 0.09358 0.37239
N2 N 0.59911 -0.09353 0.33661
N3 N 0.38218 0.19546 0.46824
C1 C 0.36853 0.02113 0.29147
C2 C 0.44912 -0.09891 0.20961
H2 H 0.50862 -0.1566 0.18541
C3 C 0.45415 -0.05161 0.26989
C4 C 0.36237 -0.06588 0.18532
C5 C 0.28031 0.11843 0.38126
C6 C 0.29118 0.17434 0.44085
C7 C 0.21189 0.21087 0.47582
H3 H 0.22437 0.25449 0.52048
C8 C 0.12132 0.19209 0.454
H4 H 0.06004 0.22177 0.48112
C9 C 0.10957 0.13533 0.39591
H5 H 0.03847 0.12029 0.37825
C10 C 0.18675 0.09989 0.36037
H6 H 0.17474 0.05546 0.31568
C11 C 0.33191 -0.09528 0.12394
H7 H 0.34019 0.03758 0.09855
H8 H 0.25742 -0.13844 0.12138
H9 H 0.37618 -0.20661 0.10398
C12 C 0.53417 -0.07574 0.30557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0172_Energy_9.917_Density_1.4828 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   23.2595
_cell_length_b                   8.2400
_cell_length_c                   12.1308
_cell_angle_alpha                90
_cell_angle_beta                 92.449
_cell_angle_gamma                90
_cell_volume                     2322.84
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.24759 0.57635 0.08699
O1 O -0.03329 0.42938 0.12832
O2 O 0.05637 0.35243 0.12096
N1 N 0.13853 0.55953 0.15875
H1 H 0.1267 0.4459 0.13185
N2 N 0.16305 0.70715 0.45645
N3 N 0.01883 0.46158 0.12643
C1 C 0.19576 0.59615 0.18371
C2 C 0.28111 0.67989 0.27816
H2 H 0.30749 0.72066 0.34897
C3 C 0.22041 0.654 0.28271
C4 C 0.30221 0.64369 0.17725
C5 C 0.09536 0.67326 0.14807
C6 C 0.0366 0.62853 0.12985
C7 C -0.00665 0.74634 0.11526
H3 H -0.05076 0.70586 0.10103
C8 C 0.00736 0.90878 0.11806
H4 H -0.02563 1.0009 0.10594
C9 C 0.06498 0.95502 0.13614
H5 H 0.07575 1.08328 0.13564
C10 C 0.1079 0.84054 0.15228
H6 H 0.15246 0.87853 0.16536
C11 C 0.36215 0.65733 0.13955
H7 H 0.37819 0.53961 0.11172
H8 H 0.36478 0.74224 0.0703
H9 H 0.39108 0.70271 0.206
C12 C 0.18854 0.68272 0.37727
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0173_Energy_9.979_Density_1.5140 New: Cc
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_Int_Tables_number      9
_space_group_name_Hall           'C -2yc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   12.1590
_cell_length_b                   12.0592
_cell_length_c                   7.7778
_cell_angle_alpha                90
_cell_angle_beta                 94.075
_cell_angle_gamma                90
_cell_volume                     1137.56
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.50113 0.45054 0.48888
O1 O 0.54191 -0.09225 0.51696
O2 O 0.57512 0.07142 0.41263
N1 N 0.44065 0.23538 0.44549
H1 H 0.5191 0.20845 0.42812
N2 N 0.17062 0.2638 0.17808
N3 N 0.5161 0.0063 0.49226
C1 C 0.41314 0.3455 0.41636
C2 C 0.31838 0.50824 0.32967
H2 H 0.25013 0.55642 0.27181
C3 C 0.31827 0.38969 0.33135
C4 C 0.4122 0.55347 0.40788
C5 C 0.37949 0.15944 0.52967
C6 C 0.41485 0.04741 0.55454
C7 C 0.34984 -0.02922 0.63733
H3 H 0.37924 -0.114 0.64888
C8 C 0.25195 0.0027 0.70172
H4 H 0.20249 -0.05753 0.76568
C9 C 0.2177 0.11321 0.68218
H5 H 0.14167 0.13999 0.73533
C10 C 0.27884 0.18935 0.59689
H6 H 0.24996 0.27429 0.58237
C11 C 0.44364 0.67252 0.42694
H7 H 0.51075 0.69514 0.34621
H8 H 0.47125 0.69322 0.56031
H9 H 0.37249 0.72503 0.3896
C12 C 0.23593 0.32225 0.24805
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0174_Energy_9.991_Density_1.4888 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.4335
_cell_length_b                   7.5851
_cell_length_c                   11.8404
_cell_angle_alpha                100.836
_cell_angle_beta                 97.389
_cell_angle_gamma                114.899
_cell_volume                     578.358
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.30967 0.60825 0.333
O1 O -0.40402 -0.15462 -0.1331
O2 O -0.33597 -0.05883 0.05973
N1 N -0.00523 0.25889 0.177
H1 H -0.13925 0.13019 0.16815
N2 N -0.20796 -0.0606 0.37506
N3 N -0.29249 -0.03247 -0.03742
C1 C 0.10697 0.36795 0.28985
C2 C 0.20008 0.43909 0.49742
H2 H 0.1939 0.40687 0.58272
C3 C 0.06671 0.29689 0.38947
C4 C 0.33992 0.61488 0.48231
C5 C 0.03067 0.28347 0.06894
C6 C -0.11049 0.14044 -0.03759
C7 C -0.07462 0.16267 -0.14886
H3 H -0.18646 0.05013 -0.22653
C8 C 0.0973 0.32235 -0.15822
H4 H 0.12483 0.33635 -0.2447
C9 C 0.23794 0.46277 -0.05505
H5 H 0.37463 0.58952 -0.06105
C10 C 0.20564 0.44363 0.0553
H6 H 0.32034 0.55441 0.13257
C11 C 0.50232 0.79552 0.57348
H7 H 0.45801 0.917 0.59282
H8 H 0.64526 0.85482 0.54441
H9 H 0.52843 0.75472 0.65579
C12 C -0.0837 0.10214 0.38202
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0175_Energy_10.029_Density_1.4911 New: Pbcn
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_Int_Tables_number      60
_space_group_name_Hall           '-P 2n 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2+y,1/2-z
7 1/2-x,1/2+y,z
8 x,-y,1/2+z
_cell_length_a                   11.9841
_cell_length_b                   12.2395
_cell_length_c                   15.7486
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2310
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.03069 0.08406 0.13827
O1 O -0.04324 0.63088 0.09718
O2 O -0.09637 0.46737 0.05929
N1 N 0.02185 0.2953 0.10172
H1 H -0.04904 0.32309 0.07232
N2 N 0.28977 0.25281 -0.02655
N3 N -0.03163 0.53028 0.09854
C1 C 0.05054 0.18569 0.09491
C2 C 0.147 0.02376 0.06132
H2 H 0.21258 -0.02569 0.03313
C3 C 0.14351 0.14014 0.05535
C4 C 0.05791 -0.01862 0.10477
C5 C 0.07992 0.36947 0.14943
C6 C 0.05763 0.48389 0.14782
C7 C 0.12047 0.5567 0.1974
H3 H 0.09986 0.64288 0.19323
C8 C 0.20294 0.51941 0.25105
H4 H 0.2483 0.57602 0.29143
C9 C 0.22366 0.40667 0.25538
H5 H 0.28514 0.37502 0.29993
C10 C 0.16521 0.33408 0.20521
H6 H 0.18187 0.24692 0.20943
C11 C 0.03346 -0.13517 0.1244
H7 H -0.05458 -0.15567 0.11484
H8 H 0.05472 -0.155 0.19052
H9 H 0.08276 -0.18819 0.08301
C12 C 0.22332 0.2029 0.01115
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0176_Energy_10.040_Density_1.5517 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   15.1441
_cell_length_b                   3.8211
_cell_length_c                   19.1793
_cell_angle_alpha                90
_cell_angle_beta                 90.137
_cell_angle_gamma                90
_cell_volume                     1109.85
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.18246 0.52483 0.17347
O1 O 0.04439 1.28875 0.44661
O2 O 0.12314 1.19938 0.35323
N1 N 0.06085 0.84381 0.25099
H1 H 0.11077 0.95925 0.27955
N2 N -0.11154 1.06888 0.10427
N3 N 0.0519 1.16468 0.3874
C1 C 0.0807 0.71985 0.18537
C2 C 0.08745 0.61348 0.0649
H2 H 0.06572 0.62332 0.011
C3 C 0.03675 0.75007 0.1217
C4 C 0.16817 0.48535 0.08408
C5 C -0.01631 0.82962 0.28805
C6 C -0.02118 0.98331 0.356
C7 C -0.09917 0.96666 0.39517
H3 H -0.09869 1.08784 0.44633
C8 C -0.17308 0.80274 0.36868
H4 H -0.23415 0.79039 0.39818
C9 C -0.16871 0.64705 0.30248
H5 H -0.22614 0.50898 0.28223
C10 C -0.09251 0.65829 0.26298
H6 H -0.09052 0.52792 0.21268
C11 C 0.23928 0.33908 0.03907
H7 H 0.2888 0.5405 0.02727
H8 H 0.2742 0.12237 0.06441
H9 H 0.21074 0.24479 -0.01001
C12 C -0.04464 0.92254 0.11265
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0177_Energy_10.064_Density_1.4809 New: Fdd2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_Int_Tables_number      43
_space_group_name_Hall           'F 2 -2d'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/4-x,1/4+y,1/4+z
4 3/4+x,3/4-y,1/4+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/4-x,3/4+y,3/4+z
8 3/4+x,1/4-y,3/4+z
9 1/2+x,y,1/2+z
10 1/2-x,-y,1/2+z
11 3/4-x,1/4+y,3/4+z
12 1/4+x,3/4-y,3/4+z
13 1/2+x,1/2+y,z
14 1/2-x,1/2-y,z
15 3/4-x,3/4+y,1/4+z
16 1/4+x,1/4-y,1/4+z
_cell_length_a                   24.3169
_cell_length_b                   27.8574
_cell_length_c                   6.8672
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4651.88
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.04514 0.15353 0.25061
O1 O 0.0557 0.39406 0.23496
O2 O -0.00638 0.33737 0.22511
N1 N 0.02257 0.24918 0.17417
H1 H -0.00631 0.27601 0.19194
N2 N -0.123 0.25164 0.07922
N3 N 0.04282 0.35141 0.20759
C1 C 0.00512 0.20252 0.18959
C2 C -0.05823 0.13862 0.20744
H2 H -0.09813 0.1212 0.20026
C3 C -0.04999 0.18865 0.17148
C4 C -0.01086 0.11457 0.25099
C5 C 0.07416 0.26725 0.14002
C6 C 0.08467 0.3176 0.15573
C7 C 0.13729 0.33616 0.1185
H3 H 0.14327 0.37468 0.12701
C8 C 0.18016 0.30618 0.06881
H4 H 0.22057 0.32139 0.04112
C9 C 0.17028 0.25673 0.05251
H5 H 0.20289 0.23236 0.00858
C10 C 0.11873 0.23781 0.08663
H6 H 0.11258 0.19957 0.06632
C11 C -0.00249 0.06269 0.29335
H7 H 0.01749 0.05727 0.43504
H8 H 0.02394 0.04568 0.18361
H9 H -0.04231 0.04433 0.2952
C12 C -0.09098 0.22221 0.12194
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0178_Energy_10.072_Density_1.5327 New: I2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2'
_symmetry_Int_Tables_number      5
_space_group_name_Hall           'I 2y'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,1/2+z
4 1/2-x,1/2+y,1/2-z
_cell_length_a                   12.4210
_cell_length_b                   3.7963
_cell_length_c                   24.5640
_cell_angle_alpha                90
_cell_angle_beta                 104.060
_cell_angle_gamma                90
_cell_volume                     1123.59
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.34085 0.43081 -0.01732
O1 O 0.69063 1.00952 0.20195
O2 O 0.6012 0.9542 0.11408
N1 N 0.40738 0.67224 0.08766
H1 H 0.47844 0.76931 0.07846
N2 N 0.10997 0.95306 0.10897
N3 N 0.60923 0.9042 0.16602
C1 C 0.31675 0.6012 0.04402
C2 C 0.14029 0.57863 -0.0178
H2 H 0.05139 0.61797 -0.0318
C3 C 0.20373 0.66545 0.03739
C4 C 0.20183 0.45498 -0.05276
C5 C 0.42162 0.61591 0.14419
C6 C 0.52125 0.724 0.18319
C7 C 0.53723 0.66125 0.24093
H3 H 0.61533 0.74476 0.2683
C8 C 0.45642 0.49476 0.26133
H4 H 0.46763 0.44852 0.30603
C9 C 0.35854 0.38575 0.22335
H5 H 0.29516 0.24643 0.23864
C10 C 0.34127 0.44399 0.16635
H6 H 0.26551 0.34965 0.13822
C11 C 0.16137 0.35677 -0.11292
H7 H 0.20136 0.51404 -0.13994
H8 H 0.17873 0.08064 -0.12028
H9 H 0.0715 0.39893 -0.12565
C12 C 0.15459 0.8221 0.07739
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0179_Energy_10.111_Density_1.5173 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.2308
_cell_length_b                   4.6971
_cell_length_c                   21.8975
_cell_angle_alpha                90
_cell_angle_beta                 100.707
_cell_angle_gamma                90
_cell_volume                     1135.03
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.04788 0.62712 0.31272
O1 O 0.53633 -0.10943 0.29304
O2 O 0.33924 -0.07185 0.27577
N1 N 0.23559 0.25619 0.34513
H1 H 0.23187 0.11215 0.30947
N2 N 0.17215 -0.03309 0.49655
N3 N 0.44328 0.00295 0.30377
C1 C 0.13112 0.3746 0.35972
C2 C -0.03146 0.47764 0.41008
H2 H -0.08672 0.45513 0.44556
C3 C 0.07711 0.31847 0.41061
C4 C -0.06001 0.65398 0.35956
C5 C 0.35101 0.34816 0.3688
C6 C 0.45391 0.22617 0.34954
C7 C 0.57128 0.32049 0.37475
H3 H 0.64625 0.2227 0.35775
C8 C 0.58917 0.53413 0.41868
H4 H 0.67985 0.6081 0.43816
C9 C 0.48827 0.65715 0.43756
H5 H 0.50137 0.82651 0.47196
C10 C 0.37187 0.5665 0.41362
H6 H 0.295 0.66369 0.42932
C11 C -0.16737 0.84416 0.34225
H7 H -0.24349 0.73315 0.31327
H8 H -0.14672 1.03243 0.31654
H9 H -0.19701 0.91746 0.38451
C12 C 0.12821 0.1249 0.4577
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0180_Energy_10.115_Density_1.5143 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   12.7501
_cell_length_b                   9.3907
_cell_length_c                   19.6155
_cell_angle_alpha                90
_cell_angle_beta                 104.417
_cell_angle_gamma                90
_cell_volume                     2274.65
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.41391 0.4873 0.30836
O1 O 0.39009 -0.19648 0.20249
O2 O 0.35848 -0.0712 0.28918
N1 N 0.35725 0.20263 0.28411
H1 H 0.35268 0.10546 0.30796
N2 N 0.27904 0.09701 0.44415
N3 N 0.37338 -0.08033 0.22779
C1 C 0.36976 0.32062 0.32644
C2 C 0.38503 0.44805 0.43192
H2 H 0.37837 0.46456 0.48541
C3 C 0.35592 0.31715 0.39506
C4 C 0.41915 0.55 0.39278
C5 C 0.358 0.18602 0.21479
C6 C 0.36894 0.04728 0.18689
C7 C 0.37316 0.03 0.1166
H3 H 0.38058 -0.0771 0.09767
C8 C 0.36459 0.14581 0.07237
H4 H 0.3646 0.12901 0.01759
C9 C 0.35047 0.28169 0.09832
H5 H 0.33868 0.37423 0.06392
C10 C 0.34773 0.3014 0.16771
H6 H 0.33304 0.40741 0.1853
C11 C 0.45893 0.69655 0.41366
H7 H 0.54429 0.708 0.41265
H8 H 0.41308 0.77744 0.37823
H9 H 0.45256 0.71749 0.46736
C12 C 0.31482 0.19709 0.4226
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0181_Energy_10.149_Density_1.5041 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.7250
_cell_length_b                   8.0056
_cell_length_c                   14.1130
_cell_angle_alpha                90
_cell_angle_beta                 109.103
_cell_angle_gamma                90
_cell_volume                     1145.01
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.12077 0.69724 0.42921
O1 O 0.65499 0.33454 0.75712
O2 O 0.48246 0.48192 0.75402
N1 N 0.29053 0.52266 0.58956
H1 H 0.33668 0.53716 0.66575
N2 N 0.12784 0.5244 0.77528
N3 N 0.54298 0.3885 0.71114
C1 C 0.17481 0.60891 0.54729
C2 C -0.01656 0.7554 0.54429
H2 H -0.09145 0.80307 0.5736
C3 C 0.09065 0.65254 0.60078
C4 C -0.0165 0.78699 0.4491
C5 C 0.35898 0.41848 0.54754
C6 C 0.48203 0.3473 0.60745
C7 C 0.55152 0.23682 0.56575
H3 H 0.64348 0.18471 0.61484
C8 C 0.50371 0.19638 0.46543
H4 H 0.55743 0.1117 0.43273
C9 C 0.38352 0.26552 0.40554
H5 H 0.3442 0.23203 0.32665
C10 C 0.3133 0.3741 0.44506
H6 H 0.22074 0.42585 0.39673
C11 C -0.1193 0.87354 0.36619
H7 H -0.07693 0.96719 0.32906
H8 H -0.17323 0.78316 0.3088
H9 H -0.19003 0.936 0.39533
C12 C 0.10995 0.58744 0.6972
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0182_Energy_10.204_Density_1.4740 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.6202
_cell_length_b                   6.8559
_cell_length_c                   14.6667
_cell_angle_alpha                90
_cell_angle_beta                 90.347
_cell_angle_gamma                90
_cell_volume                     1168.43
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.35765 1.09926 0.31013
O1 O -0.17308 0.93672 0.41662
O2 O -0.01081 0.81413 0.46573
N1 N 0.17266 0.88414 0.36986
H1 H 0.13503 0.84879 0.43081
N2 N 0.31565 0.5045 0.51442
N3 N -0.07264 0.88307 0.40299
C1 C 0.28991 0.91189 0.36803
C2 C 0.48628 0.87092 0.40503
H2 H 0.56077 0.80159 0.4365
C3 C 0.37084 0.80316 0.41704
C4 C 0.4932 1.02846 0.34823
C5 C 0.09598 0.89795 0.29849
C6 C -0.02508 0.89776 0.31324
C7 C -0.10316 0.90754 0.2401
H3 H -0.19429 0.9061 0.25585
C8 C -0.06463 0.91219 0.15142
H4 H -0.12526 0.91091 0.09474
C9 C 0.0544 0.91538 0.13591
H5 H 0.08706 0.92048 0.06676
C10 C 0.13246 0.91118 0.20721
H6 H 0.22373 0.91293 0.19208
C11 C 0.59702 1.13636 0.31744
H7 H 0.59065 1.2926 0.33281
H8 H 0.60924 1.12229 0.24356
H9 H 0.67344 1.07914 0.35215
C12 C 0.34059 0.63991 0.47036
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0183_Energy_10.215_Density_1.4750 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   4.0341
_cell_length_b                   21.8927
_cell_length_c                   13.2216
_cell_angle_alpha                90
_cell_angle_beta                 90.611
_cell_angle_gamma                90
_cell_volume                     1167.63
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.08824 0.36828 0.43642
O1 O 0.58008 0.63728 0.35804
O2 O 0.56591 0.54543 0.42325
N1 N 0.22801 0.45801 0.33614
H1 H 0.34863 0.47366 0.39969
N2 N 0.4632 0.37021 0.09255
N3 N 0.48866 0.58309 0.35454
C1 C 0.11625 0.39814 0.33396
C2 C -0.00505 0.29728 0.28504
H2 H -0.00981 0.25779 0.23515
C3 C 0.14468 0.3541 0.25826
C4 C -0.13889 0.29772 0.37978
C5 C 0.16185 0.50175 0.26422
C6 C 0.28934 0.56251 0.27094
C7 C 0.22681 0.60513 0.19348
H3 H 0.3383 0.65002 0.20119
C8 C 0.03463 0.58987 0.11061
H4 H -0.00781 0.62205 0.04951
C9 C -0.10776 0.53149 0.10613
H5 H -0.27308 0.51994 0.04353
C10 C -0.04431 0.48856 0.18012
H6 H -0.15898 0.44389 0.17424
C11 C -0.30132 0.24675 0.43511
H7 H -0.1257 0.22223 0.48449
H8 H -0.50496 0.26301 0.48228
H9 H -0.4018 0.21387 0.38054
C12 C 0.3168 0.36326 0.16739
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0184_Energy_10.242_Density_1.4962 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.9636
_cell_length_b                   13.3682
_cell_length_c                   21.7302
_cell_angle_alpha                90
_cell_angle_beta                 91.436
_cell_angle_gamma                90
_cell_volume                     1151.04
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.40088 0.43496 0.37082
O1 O 1.07308 0.3652 0.64103
O2 O 1.06514 0.42214 0.54659
N1 N 0.72484 0.33068 0.45976
H1 H 0.84684 0.39358 0.47584
N2 N 0.94586 0.09162 0.37044
N3 N 0.98433 0.35739 0.58595
C1 C 0.60229 0.33021 0.39947
C2 C 0.46974 0.2881 0.29669
H2 H 0.4592 0.24104 0.25588
C3 C 0.62263 0.25707 0.35395
C4 C 0.34179 0.38321 0.29851
C5 C 0.66004 0.26149 0.50461
C6 C 0.78505 0.27326 0.56643
C7 C 0.71887 0.20084 0.61142
H3 H 0.8222 0.21386 0.65742
C8 C 0.53225 0.11682 0.59709
H4 H 0.48812 0.05934 0.63115
C9 C 0.39829 0.10616 0.53708
H5 H 0.23973 0.04194 0.52598
C10 C 0.45998 0.17622 0.4921
H6 H 0.34877 0.16618 0.44639
C11 C 0.1814 0.44418 0.24841
H7 H 0.35181 0.50316 0.23271
H8 H -0.04835 0.4814 0.26355
H9 H 0.11674 0.39722 0.20864
C12 C 0.79627 0.16599 0.36267
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0185_Energy_10.263_Density_1.5419 New: Pna21
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
_space_group_name_Hall           'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a                   14.0169
_cell_length_b                   20.7722
_cell_length_c                   3.8362
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1116.96
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.14972 0.06701 -0.01791
O1 O 0.40861 0.30532 0.73554
O2 O 0.42194 0.20553 0.56301
N1 N 0.29092 0.15171 0.19383
H1 H 0.359 0.15424 0.29537
N2 N 0.51151 0.07045 -0.09705
N3 N 0.37537 0.25754 0.58178
C1 C 0.26504 0.09558 0.03091
C2 C 0.28507 -0.00643 -0.2287
H2 H 0.32543 -0.04531 -0.34736
C3 C 0.33012 0.05018 -0.09542
C4 C 0.18791 -0.00495 -0.20403
C5 C 0.24079 0.2077 0.24465
C6 C 0.28228 0.26061 0.43063
C7 C 0.23106 0.31801 0.47992
H3 H 0.26467 0.35602 0.62974
C8 C 0.14037 0.32506 0.34892
H4 H 0.10003 0.36881 0.39562
C9 C 0.1002 0.2745 0.15604
H5 H 0.03091 0.28037 0.03394
C10 C 0.14845 0.21723 0.10882
H6 H 0.11535 0.18029 -0.05066
C11 C 0.11613 -0.05338 -0.32013
H7 H 0.07698 -0.07493 -0.10114
H8 H 0.06327 -0.03198 -0.497
H9 H 0.15121 -0.09277 -0.45941
C12 C 0.42951 0.06082 -0.09522
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0186_Energy_10.284_Density_1.5195 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.8845
_cell_length_b                   8.9603
_cell_length_c                   18.2281
_cell_angle_alpha                90
_cell_angle_beta                 91.663
_cell_angle_gamma                90
_cell_volume                     2266.79
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.37064 0.56563 0.28419
O1 O 0.43405 -0.13799 0.15128
O2 O 0.37846 -0.02736 0.24812
N1 N 0.36433 0.26132 0.25383
H1 H 0.35512 0.15536 0.27475
N2 N 0.25748 0.10799 0.42285
N3 N 0.41351 -0.02245 0.18495
C1 C 0.3446 0.3792 0.29915
C2 C 0.29759 0.49855 0.4077
H2 H 0.26956 0.50408 0.46272
C3 C 0.30521 0.3615 0.36843
C4 C 0.32966 0.61912 0.36963
C5 C 0.40139 0.25808 0.18497
C6 C 0.4289 0.12048 0.15154
C7 C 0.47215 0.11963 0.08294
H3 H 0.49429 0.01252 0.06149
C8 C 0.48573 0.25014 0.0445
H4 H 0.5204 0.24781 -0.00825
C9 C 0.45295 0.3843 0.07444
H5 H 0.45752 0.48826 0.04416
C10 C 0.41297 0.38839 0.14281
H6 H 0.38655 0.49461 0.16237
C11 C 0.33139 0.77866 0.39194
H7 H 0.40386 0.82637 0.38895
H8 H 0.28441 0.84776 0.3567
H9 H 0.30704 0.78931 0.44824
C12 C 0.2787 0.22268 0.39754
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0187_Energy_10.303_Density_1.5062 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   11.5484
_cell_length_b                   6.8712
_cell_length_c                   15.1338
_cell_angle_alpha                90
_cell_angle_beta                 107.803
_cell_angle_gamma                90
_cell_volume                     1143.38
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.53128 0.32252 0.35376
O1 O 1.08879 0.23114 0.63481
O2 O 0.9112 0.34979 0.62928
N1 N 0.75331 0.4353 0.47053
H1 H 0.78497 0.44473 0.54167
N2 N 0.68222 0.94508 0.53524
N3 N 0.98565 0.28707 0.58985
C1 C 0.63359 0.48261 0.4251
C2 C 0.44677 0.64865 0.38961
H2 H 0.38642 0.7678 0.39307
C3 C 0.57433 0.65244 0.43761
C4 C 0.40999 0.48048 0.34058
C5 C 0.83393 0.3465 0.43308
C6 C 0.94933 0.2786 0.49012
C7 C 1.03425 0.20001 0.45054
H3 H 1.12054 0.15006 0.49678
C8 C 1.00784 0.18672 0.35566
H4 H 1.07429 0.12592 0.32587
C9 C 0.89454 0.25232 0.29864
H5 H 0.87282 0.24551 0.22351
C10 C 0.80955 0.32923 0.33618
H6 H 0.7236 0.38197 0.29017
C11 C 0.28566 0.42296 0.28226
H7 H 0.25773 0.28551 0.30638
H8 H 0.2811 0.40453 0.2092
H9 H 0.21948 0.53382 0.28603
C12 C 0.63387 0.81172 0.49143
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0188_Energy_10.331_Density_1.5195 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   8.5877
_cell_length_b                   10.8228
_cell_length_c                   12.2543
_cell_angle_alpha                90
_cell_angle_beta                 95.657
_cell_angle_gamma                90
_cell_volume                     1133.4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.01141 0.19636 0.40377
O1 O 0.07954 0.2646 -0.11765
O2 O 0.2178 0.25262 0.04153
N1 N 0.10414 0.151 0.20628
H1 H 0.19396 0.19148 0.16951
N2 N 0.45643 -0.04005 0.28877
N3 N 0.09583 0.22807 -0.0213
C1 C 0.11806 0.13556 0.31897
C2 C 0.23378 0.08851 0.49567
H2 H 0.32118 0.0515 0.55722
C3 C 0.2436 0.07891 0.38022
C4 C 0.10237 0.14936 0.52117
C5 C -0.0233 0.12605 0.13388
C6 C -0.02632 0.15757 0.0205
C7 C -0.15106 0.1204 -0.05497
H3 H -0.14667 0.14494 -0.14047
C8 C -0.2746 0.05427 -0.02091
H4 H -0.36846 0.02421 -0.08085
C9 C -0.27644 0.02719 0.09106
H5 H -0.37295 -0.02424 0.12045
C10 C -0.155 0.06318 0.16651
H6 H -0.15836 0.04057 0.25251
C11 C 0.05584 0.17838 0.63236
H7 H 0.01914 0.2748 0.63891
H8 H -0.04138 0.11994 0.65308
H9 H 0.15565 0.16397 0.69372
C12 C 0.36164 0.01511 0.33065
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0189_Energy_10.467_Density_1.5243 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   6.6937
_cell_length_b                   16.6995
_cell_length_c                   10.3649
_cell_angle_alpha                90
_cell_angle_beta                 102.799
_cell_angle_gamma                90
_cell_volume                     1129.82
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.2442 0.64828 0.4806
O1 O 0.28158 0.24203 0.56438
O2 O 0.23143 0.33173 0.40712
N1 N 0.24531 0.48185 0.46272
H1 H 0.22768 0.4327 0.39996
N2 N 0.13525 0.44186 0.11519
N3 N 0.26731 0.31303 0.52853
C1 C 0.22333 0.55572 0.40399
C2 C 0.16011 0.64785 0.22716
H2 H 0.11991 0.66626 0.12418
C3 C 0.17835 0.56584 0.26644
C4 C 0.19163 0.70008 0.33101
C5 C 0.28256 0.45863 0.59276
C6 C 0.29191 0.37525 0.62641
C7 C 0.32369 0.35044 0.75866
H3 H 0.32376 0.28664 0.77913
C8 C 0.34705 0.40591 0.85955
H4 H 0.36035 0.38599 0.96081
C9 C 0.34181 0.48755 0.82838
H5 H 0.35818 0.53191 0.90682
C10 C 0.31194 0.51334 0.69869
H6 H 0.31054 0.57715 0.67936
C11 C 0.18562 0.78919 0.33104
H7 H 0.33816 0.81454 0.37164
H8 H 0.07796 0.81305 0.38732
H9 H 0.13195 0.81017 0.22926
C12 C 0.15386 0.49939 0.18085
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0190_Energy_10.487_Density_1.5189 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   8.5769
_cell_length_b                   10.5919
_cell_length_c                   12.6919
_cell_angle_alpha                90
_cell_angle_beta                 100.462
_cell_angle_gamma                90
_cell_volume                     1133.84
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.04411 0.27288 0.12165
O1 O 0.48425 0.22634 -0.27027
O2 O 0.3673 0.3691 -0.18783
N1 N 0.25111 0.30857 -0.01974
H1 H 0.29746 0.37322 -0.06649
N2 N 0.34635 0.64606 0.00883
N3 N 0.40731 0.25622 -0.20023
C1 C 0.17369 0.35531 0.05699
C2 C 0.07153 0.5098 0.15977
H2 H 0.05889 0.6035 0.19187
C3 C 0.17564 0.48275 0.08655
C4 C -0.00739 0.40661 0.18714
C5 C 0.28028 0.18629 -0.04637
C6 C 0.35988 0.15918 -0.13352
C7 C 0.39529 0.03454 -0.15815
H3 H 0.45942 0.01845 -0.22326
C8 C 0.34973 -0.06534 -0.10081
H4 H 0.37936 -0.16138 -0.1194
C9 C 0.27058 -0.04042 -0.01603
H5 H 0.2381 -0.1186 0.03117
C10 C 0.2374 0.08198 0.01086
H6 H 0.1835 0.09741 0.08067
C11 C -0.12028 0.39519 0.26306
H7 H -0.22688 0.34153 0.22873
H8 H -0.0647 0.34946 0.33836
H9 H -0.15952 0.48952 0.28175
C12 C 0.26874 0.57276 0.04481
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0191_Energy_10.521_Density_1.4621 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   14.0113
_cell_length_b                   7.1917
_cell_length_c                   23.6601
_cell_angle_alpha                90
_cell_angle_beta                 98.845
_cell_angle_gamma                90
_cell_volume                     2355.76
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.12722 1.02723 0.17507
O1 O 0.22737 1.07531 -0.08541
O2 O 0.31261 1.08562 -7e-05
N1 N 0.23695 0.98527 0.08861
H1 H 0.29157 1.04679 0.07086
N2 N 0.48611 1.07223 0.16453
N3 N 0.23832 1.03603 -0.03369
C1 C 0.23264 1.01707 0.14538
C2 C 0.28542 1.09619 0.24189
H2 H 0.3384 1.12393 0.27954
C3 C 0.31176 1.06093 0.18677
C4 C 0.18844 1.0825 0.2425
C5 C 0.16773 0.90449 0.04865
C6 C 0.16555 0.93182 -0.01133
C7 C 0.08971 0.85984 -0.05107
H3 H 0.09042 0.88847 -0.09601
C8 C 0.01686 0.75727 -0.03316
H4 H -0.04209 0.70234 -0.06389
C9 C 0.02132 0.72111 0.02542
H5 H -0.03303 0.63441 0.0403
C10 C 0.09488 0.79125 0.06513
H6 H 0.09641 0.75454 0.10977
C11 C 0.13383 1.0968 0.29159
H7 H 0.07941 1.20777 0.28539
H8 H 0.09662 0.96598 0.29833
H9 H 0.18402 1.12591 0.33074
C12 C 0.40708 1.0675 0.17469
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0192_Energy_10.551_Density_1.5415 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   24.7009
_cell_length_b                   3.8450
_cell_length_c                   24.5142
_cell_angle_alpha                90
_cell_angle_beta                 106.317
_cell_angle_gamma                90
_cell_volume                     2234.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.32674 0.83996 -0.00754
O1 O 0.24442 0.07002 0.18576
O2 O 0.25283 0.21025 0.1023
N1 N 0.34025 0.5381 0.093
H1 H 0.3002 0.43618 0.07776
N2 N 0.4995 0.273 0.12628
N3 N 0.27096 0.21514 0.15613
C1 C 0.36742 0.64966 0.05424
C2 C 0.43075 0.73961 6e-05
H2 H 0.47095 0.73128 -0.00974
C3 C 0.42296 0.61159 0.05225
C4 C 0.38265 0.8647 -0.03725
C5 C 0.35728 0.54491 0.15129
C6 C 0.32305 0.38805 0.18292
C7 C 0.33961 0.39481 0.24255
H3 H 0.31223 0.27102 0.26441
C8 C 0.3891 0.55556 0.27168
H4 H 0.40245 0.55738 0.31778
C9 C 0.42254 0.71624 0.24121
H5 H 0.46054 0.8532 0.26444
C10 C 0.40728 0.71112 0.18247
H6 H 0.43321 0.8442 0.15981
C11 C 0.37441 0.99703 -0.09613
H7 H 0.34322 0.83938 -0.12706
H8 H 0.35863 1.26464 -0.10081
H9 H 0.41448 0.9863 -0.10699
C12 C 0.46503 0.4315 0.09325
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0193_Energy_10.551_Density_1.4801 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   4.4083
_cell_length_b                   21.8684
_cell_length_c                   12.0855
_cell_angle_alpha                90
_cell_angle_beta                 92.881
_cell_angle_gamma                90
_cell_volume                     1163.6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.43216 0.1731 0.40576
O1 O -0.5903 0.23966 0.00357
O2 O -0.32052 0.25139 0.1589
N1 N 0.05102 0.16595 0.22547
H1 H -0.04628 0.20819 0.23529
N2 N -0.27608 0.00578 0.25785
N3 N -0.37935 0.22327 0.06894
C1 C 0.17756 0.13569 0.31674
C2 C 0.27456 0.06492 0.45962
H2 H 0.25311 0.02235 0.50464
C3 C 0.11612 0.07731 0.35598
C4 C 0.45014 0.11261 0.49889
C5 C 0.00464 0.14276 0.12046
C6 C -0.19968 0.17143 0.04127
C7 C -0.23485 0.14902 -0.06754
H3 H -0.39443 0.1722 -0.12461
C8 C -0.07087 0.09896 -0.09956
H4 H -0.09377 0.08184 -0.18384
C9 C 0.12897 0.07003 -0.02194
H5 H 0.2613 0.03114 -0.04818
C10 C 0.16412 0.09084 0.0858
H6 H 0.32316 0.06838 0.14439
C11 C 0.62966 0.11723 0.60644
H7 H 0.551 0.15592 0.65529
H8 H 0.87222 0.12436 0.59485
H9 H 0.59954 0.07518 0.65396
C12 C -0.09632 0.03774 0.30249
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0194_Energy_10.608_Density_1.4668 New: Pnna
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n a'
_symmetry_Int_Tables_number      52
_space_group_name_Hall           '-P 2a 2bc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,z
3 x,1/2-y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,-z
7 -x,1/2+y,1/2+z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   24.0019
_cell_length_b                   13.4547
_cell_length_c                   7.2713
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2348.18
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.28364 0.36571 0.05758
O1 O 0.55154 0.20597 -0.04483
O2 O 0.46635 0.16391 -0.11436
N1 N 0.38346 0.26762 -0.00489
H1 H 0.40258 0.20685 -0.06556
N2 N 0.33907 0.01606 -0.12861
N3 N 0.50073 0.22289 -0.04031
C1 C 0.32646 0.26699 0.00235
C2 C 0.23552 0.20255 -0.03195
H2 H 0.2042 0.14645 -0.06241
C3 C 0.29404 0.18392 -0.04404
C4 C 0.22317 0.29708 0.02283
C5 C 0.42222 0.33119 0.06883
C6 C 0.48044 0.30977 0.05119
C7 C 0.5206 0.3722 0.13034
H3 H 0.56408 0.3521 0.1155
C8 C 0.5051 0.4557 0.22696
H4 H 0.5364 0.5033 0.28858
C9 C 0.44835 0.47788 0.24586
H5 H 0.43577 0.54329 0.32359
C10 C 0.40803 0.41728 0.16867
H6 H 0.36452 0.43576 0.19007
C11 C 0.16804 0.34474 0.05505
H7 H 0.15984 0.40416 -0.04521
H8 H 0.16547 0.37721 0.19347
H9 H 0.13505 0.28896 0.04381
C12 C 0.31805 0.09185 -0.09112
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0195_Energy_10.672_Density_1.4900 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   20.4289
_cell_length_b                   8.0158
_cell_length_c                   14.3748
_cell_angle_alpha                90
_cell_angle_beta                 100.875
_cell_angle_gamma                90
_cell_volume                     2311.66
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.19166 -0.02897 0.53988
O1 O -0.04576 0.51905 0.32993
O2 O 0.04808 0.51686 0.43227
N1 N 0.10683 0.23815 0.48408
H1 H 0.10091 0.36631 0.48575
N2 N 0.19032 0.58717 0.62021
N3 N 0.00032 0.44113 0.38041
C1 C 0.16386 0.17443 0.53771
C2 C 0.26586 0.18032 0.64593
H2 H 0.30581 0.2354 0.6972
C3 C 0.20948 0.273 0.59932
C4 C 0.26415 0.01555 0.62124
C5 C 0.05309 0.1631 0.42855
C6 C -0.00076 0.26256 0.37937
C7 C -0.05814 0.18784 0.32675
H3 H -0.09825 0.27008 0.29474
C8 C -0.06316 0.01694 0.31885
H4 H -0.10781 -0.04045 0.27833
C9 C -0.00984 -0.0822 0.36354
H5 H -0.01286 -0.21731 0.35733
C10 C 0.04652 -0.01123 0.4172
H6 H 0.08533 -0.0936 0.4532
C11 C 0.31419 -0.11794 0.65279
H7 H 0.3377 -0.15967 0.59416
H8 H 0.29109 -0.22742 0.67916
H9 H 0.3534 -0.07003 0.70901
C12 C 0.19953 0.44462 0.61141
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0196_Energy_10.694_Density_1.4669 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.8848
_cell_length_b                   12.5696
_cell_length_c                   7.8929
_cell_angle_alpha                90
_cell_angle_beta                 95.311
_cell_angle_gamma                90
_cell_volume                     1174.04
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.02458 0.19585 0.42405
O1 O 0.57019 0.13363 0.68542
O2 O 0.40623 0.10144 0.77827
N1 N 0.22378 0.11077 0.57572
H1 H 0.26803 0.09704 0.69233
N2 N 0.13513 -0.03537 0.93839
N3 N 0.46693 0.11936 0.6582
C1 C 0.10842 0.12044 0.56933
C2 C -0.07342 0.10635 0.66316
H2 H -0.1362 0.08 0.74558
C3 C 0.04325 0.07799 0.6914
C4 C -0.09743 0.16885 0.52285
C5 C 0.29438 0.11962 0.44844
C6 C 0.41439 0.1228 0.48684
C7 C 0.48655 0.12916 0.3562
H3 H 0.5768 0.13104 0.39187
C8 C 0.44386 0.13091 0.1878
H4 H 0.49977 0.1326 0.08644
C9 C 0.32646 0.12869 0.14882
H5 H 0.29152 0.12836 0.01683
C10 C 0.25354 0.12417 0.27517
H6 H 0.16324 0.11938 0.23937
C11 C -0.20918 0.20945 0.44949
H7 H -0.21132 0.29664 0.44546
H8 H -0.23007 0.17983 0.31941
H9 H -0.27414 0.18269 0.52961
C12 C 0.09154 0.01544 0.82705
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0197_Energy_10.712_Density_1.5155 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   3.9452
_cell_length_b                   32.7470
_cell_length_c                   8.9185
_cell_angle_alpha                90
_cell_angle_beta                 99.502
_cell_angle_gamma                90
_cell_volume                     1136.4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.79669 0.12832 0.29291
O1 O 0.37928 -0.01002 0.7409
O2 O 0.28935 0.03174 0.54746
N1 N 0.61978 0.0996 0.55112
H1 H 0.48192 0.07597 0.49427
N2 N 0.45512 0.20161 0.74766
N3 N 0.43188 0.02293 0.67993
C1 C 0.68647 0.13399 0.47151
C2 C 0.73657 0.20146 0.38676
H2 H 0.7293 0.23461 0.39177
C3 C 0.66416 0.17531 0.50633
C4 C 0.80783 0.18072 0.26257
C5 C 0.74914 0.08978 0.69932
C6 C 0.66182 0.05222 0.76419
C7 C 0.79697 0.04223 0.91481
H3 H 0.7195 0.01357 0.95946
C8 C 1.02185 0.06815 1.00373
H4 H 1.12802 0.05968 1.11981
C9 C 1.11327 0.10488 0.94043
H5 H 1.29712 0.12526 1.00729
C10 C 0.98 0.11558 0.79256
H6 H 1.06117 0.14391 0.74643
C11 C 0.8837 0.19758 0.11638
H7 H 0.72896 0.18334 0.01664
H8 H 1.15487 0.1935 0.10588
H9 H 0.82913 0.23034 0.11206
C12 C 0.55344 0.18969 0.63911
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0198_Energy_10.733_Density_1.5197 New: Fdd2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_Int_Tables_number      43
_space_group_name_Hall           'F 2 -2d'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/4-x,1/4+y,1/4+z
4 3/4+x,3/4-y,1/4+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/4-x,3/4+y,3/4+z
8 3/4+x,1/4-y,3/4+z
9 1/2+x,y,1/2+z
10 1/2-x,-y,1/2+z
11 3/4-x,1/4+y,3/4+z
12 1/4+x,3/4-y,3/4+z
13 1/2+x,1/2+y,z
14 1/2-x,1/2-y,z
15 3/4-x,3/4+y,1/4+z
16 1/4+x,1/4-y,1/4+z
_cell_length_a                   24.0263
_cell_length_b                   48.6903
_cell_length_c                   3.8758
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4534.1
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.29484 0.21226 0.22207
O1 O 0.05447 0.24974 0.64615
O2 O 0.14299 0.2436 0.74916
N1 N 0.19458 0.20175 0.49254
H1 H 0.19322 0.22072 0.60934
N2 N 0.21785 0.12457 0.75824
N3 N 0.0973 0.23579 0.61827
C1 C 0.24619 0.19081 0.40894
C2 C 0.32629 0.16351 0.36505
H2 H 0.352 0.14538 0.39905
C3 C 0.26916 0.16497 0.46877
C4 C 0.34649 0.18743 0.22912
C5 C 0.14316 0.19369 0.37612
C6 C 0.09503 0.21021 0.43499
C7 C 0.04256 0.20217 0.31087
H3 H 0.00762 0.21571 0.36059
C8 C 0.03661 0.17807 0.12812
H4 H -0.00378 0.17167 0.03206
C9 C 0.08376 0.16186 0.06419
H5 H 0.07964 0.14337 -0.09125
C10 C 0.13561 0.16928 0.18699
H6 H 0.1714 0.15644 0.13148
C11 C 0.40389 0.19325 0.1042
H7 H 0.42594 0.20746 0.27694
H8 H 0.40336 0.20298 -0.15024
H9 H 0.42724 0.17396 0.08793
C12 C 0.2408 0.14293 0.62675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0199_Energy_10.737_Density_1.4841 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   11.8708
_cell_length_b                   7.2335
_cell_length_c                   14.4240
_cell_angle_alpha                90
_cell_angle_beta                 110.457
_cell_angle_gamma                90
_cell_volume                     1160.44
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.41011 0.47826 0.27618
O1 O 1.00505 0.6705 0.40864
O2 O 0.86139 0.67313 0.47049
N1 N 0.64094 0.62195 0.35781
H1 H 0.70788 0.64973 0.42479
N2 N 0.63598 0.8916 0.56376
N3 N 0.89701 0.65654 0.39809
C1 C 0.52478 0.61019 0.35635
C2 C 0.3654 0.64736 0.41603
H2 H 0.31956 0.69969 0.46382
C3 C 0.48685 0.6918 0.42813
C4 C 0.31126 0.53437 0.33716
C5 C 0.68431 0.6172 0.28155
C6 C 0.81075 0.62651 0.3007
C7 C 0.85588 0.61345 0.22301
H3 H 0.95258 0.61819 0.24136
C8 C 0.77902 0.59703 0.12642
H4 H 0.81447 0.58256 0.06682
C9 C 0.65441 0.59902 0.10605
H5 H 0.59298 0.59707 0.02983
C10 C 0.60814 0.60805 0.18147
H6 H 0.5113 0.61304 0.16322
C11 C 0.18714 0.45819 0.3026
H7 H 0.18896 0.30821 0.31457
H8 H 0.14086 0.48451 0.22342
H9 H 0.13654 0.52097 0.34504
C12 C 0.56584 0.80196 0.5034
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0200_Energy_10.768_Density_1.5488 New: P2/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n'
_symmetry_Int_Tables_number      13
_space_group_name_Hall           '-P 2yac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 1/2+x,-y,1/2+z
_cell_length_a                   12.8769
_cell_length_b                   3.8162
_cell_length_c                   23.1620
_cell_angle_alpha                90
_cell_angle_beta                 102.332
_cell_angle_gamma                90
_cell_volume                     1111.94
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.1566 0.95928 0.16987
O1 O 0.63612 0.46916 0.26701
O2 O 0.46308 0.44974 0.25163
N1 N 0.34747 0.7299 0.15907
H1 H 0.35989 0.62201 0.20079
N2 N 0.27028 0.46265 -0.01191
N3 N 0.54778 0.54307 0.23614
C1 C 0.24434 0.795 0.1295
C2 C 0.07992 0.80024 0.0624
H2 H 0.02536 0.75388 0.02046
C3 C 0.1912 0.72671 0.07159
C4 C 0.04789 0.92341 0.1112
C5 C 0.44157 0.81731 0.14384
C6 C 0.54098 0.73375 0.18218
C7 C 0.6375 0.83481 0.16794
H3 H 0.711 0.76455 0.19828
C8 C 0.63786 1.01636 0.11656
H4 H 0.71195 1.09744 0.10546
C9 C 0.54083 1.09671 0.07834
H5 H 0.5408 1.24386 0.03811
C10 C 0.44508 0.99874 0.09143
H6 H 0.37139 1.07011 0.06147
C11 C -0.06181 1.01553 0.11697
H7 H -0.08547 0.87065 0.15298
H8 H -0.06941 1.29427 0.12646
H9 H -0.11829 0.95111 0.07584
C12 C 0.23639 0.58237 0.02667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0201_Energy_10.783_Density_1.4844 New: P212121
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
_space_group_name_Hall           'P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a                   3.7609
_cell_length_b                   16.5594
_cell_length_c                   18.6292
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1160.19
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.608 0.19389 0.20086
O1 O 1.17409 -0.0969 -0.01648
O2 O 0.93784 -0.08626 0.09019
N1 N 0.63668 0.04645 0.13034
H1 H 0.7097 -0.01283 0.13884
N2 N 0.17558 -0.08953 0.26156
N3 N 0.9934 -0.05934 0.02803
C1 C 0.5279 0.09162 0.18839
C2 C 0.32125 0.11736 0.30542
H2 H 0.19706 0.1039 0.35665
C3 C 0.37201 0.05898 0.24989
C4 C 0.43389 0.19307 0.28746
C5 C 0.67923 0.06969 0.06018
C6 C 0.84753 0.01825 0.00882
C7 C 0.88231 0.04214 -0.06293
H3 H 1.01255 0.00082 -0.09957
C8 C 0.75504 0.11574 -0.08618
H4 H 0.77948 0.13283 -0.14222
C9 C 0.58653 0.16643 -0.03658
H5 H 0.47348 0.22361 -0.05407
C10 C 0.55218 0.14451 0.03468
H6 H 0.41143 0.18399 0.07151
C11 C 0.40534 0.26836 0.33059
H7 H 0.66502 0.29538 0.34203
H8 H 0.24732 0.31431 0.30265
H9 H 0.2765 0.25458 0.38185
C12 C 0.26806 -0.02251 0.2557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0202_Energy_10.789_Density_1.4791 New: Fdd2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_Int_Tables_number      43
_space_group_name_Hall           'F 2 -2d'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/4-x,1/4+y,1/4+z
4 3/4+x,3/4-y,1/4+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/4-x,3/4+y,3/4+z
8 3/4+x,1/4-y,3/4+z
9 1/2+x,y,1/2+z
10 1/2-x,-y,1/2+z
11 3/4-x,1/4+y,3/4+z
12 1/4+x,3/4-y,3/4+z
13 1/2+x,1/2+y,z
14 1/2-x,1/2-y,z
15 3/4-x,3/4+y,1/4+z
16 1/4+x,1/4-y,1/4+z
_cell_length_a                   22.9693
_cell_length_b                   34.5195
_cell_length_c                   5.8739
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4657.35
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.15896 0.25496 0.73822
O1 O 0.36485 0.15969 0.29072
O2 O 0.29314 0.1976 0.19226
N1 N 0.19873 0.20061 0.43514
H1 H 0.22178 0.20762 0.29093
N2 N 0.07058 0.19285 0.03346
N3 N 0.31531 0.17269 0.32359
C1 C 0.15348 0.22447 0.50544
C2 C 0.06641 0.26014 0.49562
H2 H 0.02429 0.26929 0.43082
C3 C 0.10133 0.23082 0.39143
C4 C 0.09137 0.27564 0.6867
C5 C 0.22667 0.17419 0.57212
C6 C 0.28279 0.15927 0.51723
C7 C 0.31 0.13179 0.65804
H3 H 0.35266 0.12139 0.6077
C8 C 0.28315 0.11888 0.85369
H4 H 0.30394 0.09761 0.96324
C9 C 0.22794 0.13349 0.90968
H5 H 0.20581 0.12315 1.06164
C10 C 0.20011 0.1602 0.77237
H6 H 0.15692 0.1706 0.81753
C11 C 0.06728 0.30585 0.84096
H7 H 0.09983 0.32767 0.88615
H8 H 0.05202 0.29338 1.00237
H9 H 0.03035 0.32014 0.75856
C12 C 0.08504 0.21003 0.19495
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0203_Energy_10.828_Density_1.4712 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.3817
_cell_length_b                   6.6108
_cell_length_c                   16.0282
_cell_angle_alpha                90
_cell_angle_beta                 103.907
_cell_angle_gamma                90
_cell_volume                     1170.64
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.04464 0.29489 0.35403
O1 O 0.53606 0.21077 0.6672
O2 O 0.35213 0.33135 0.63973
N1 N 0.23693 0.41445 0.48392
H1 H 0.24419 0.41729 0.54911
N2 N 0.15509 0.94033 0.52616
N3 N 0.44407 0.2731 0.61521
C1 C 0.12774 0.46244 0.42821
C2 C -0.05402 0.63695 0.37067
H2 H -0.11751 0.76215 0.36389
C3 C 0.06256 0.64018 0.42954
C4 C -0.07639 0.46061 0.32448
C5 C 0.33834 0.34296 0.46211
C6 C 0.44205 0.27823 0.52569
C7 C 0.54807 0.2176 0.50236
H3 H 0.62443 0.16992 0.55319
C8 C 0.55381 0.21797 0.41752
H4 H 0.6364 0.17083 0.40038
C9 C 0.45213 0.27894 0.35415
H5 H 0.45647 0.28111 0.28715
C10 C 0.34731 0.33993 0.37589
H6 H 0.27084 0.39283 0.32618
C11 C -0.18539 0.40013 0.25692
H7 H -0.22553 0.25986 0.27414
H8 H -0.16317 0.37468 0.19474
H9 H -0.25476 0.51769 0.24865
C12 C 0.11167 0.80484 0.48287
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0204_Energy_10.832_Density_1.4710 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   8.2801
_cell_length_b                   11.7466
_cell_length_c                   12.0389
_cell_angle_alpha                90
_cell_angle_beta                 91.016
_cell_angle_gamma                90
_cell_volume                     1170.76
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.83379 0.08081 0.17323
O1 O 0.56831 0.07426 0.69045
O2 O 0.47191 0.12116 0.52677
N1 N 0.66466 0.14091 0.36118
H1 H 0.55171 0.13838 0.396
N2 N 0.26589 0.20578 0.2609
N3 N 0.58977 0.10399 0.59285
C1 C 0.67139 0.12919 0.24832
C2 C 0.56887 0.11802 0.06497
H2 H 0.47977 0.12618 -0.0018
C3 C 0.53696 0.14499 0.17801
C4 C 0.72347 0.08208 0.04861
C5 C 0.78593 0.14038 0.44022
C6 C 0.75098 0.12068 0.55448
C7 C 0.8759 0.11613 0.63461
H3 H 0.84333 0.09922 0.71984
C8 C 1.03435 0.13305 0.60537
H4 H 1.13035 0.1312 0.66798
C9 C 1.06944 0.15625 0.49415
H5 H 1.19314 0.17214 0.46973
C10 C 0.94853 0.15948 0.41352
H6 H 0.9816 0.17913 0.32869
C11 C 0.79974 0.04779 -0.05746
H7 H 0.8365 -0.04213 -0.05703
H8 H 0.90719 0.09931 -0.07466
H9 H 0.71265 0.05934 -0.12612
C12 C 0.38742 0.17918 0.22049
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0205_Energy_10.848_Density_1.4746 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   24.3790
_cell_length_b                   3.8479
_cell_length_c                   27.5687
_cell_angle_alpha                90
_cell_angle_beta                 115.415
_cell_angle_gamma                90
_cell_volume                     2335.88
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.36998 0.58921 0.16552
O1 O 0.64235 0.0656 0.24094
O2 O 0.54933 0.07362 0.23333
N1 N 0.46174 0.32604 0.14899
H1 H 0.4793 0.22599 0.18734
N2 N 0.372 0.07391 -0.00374
N3 N 0.58799 0.14335 0.21549
C1 C 0.40093 0.41537 0.12519
C2 C 0.29799 0.49186 0.06678
H2 H 0.25743 0.48233 0.02907
C3 C 0.35641 0.37738 0.07266
C4 C 0.29779 0.60783 0.1136
C5 C 0.50609 0.40641 0.13261
C6 C 0.56823 0.31788 0.16476
C7 C 0.61345 0.40157 0.14793
H3 H 0.6598 0.32907 0.17425
C8 C 0.59891 0.57189 0.10003
H4 H 0.63334 0.63836 0.08652
C9 C 0.53821 0.66334 0.0684
H5 H 0.52672 0.80279 0.03097
C10 C 0.49299 0.58378 0.08413
H6 H 0.44675 0.66476 0.05915
C11 C 0.24552 0.73327 0.12329
H7 H 0.23993 0.57739 0.15426
H8 H 0.25204 1.00341 0.13726
H9 H 0.20362 0.71508 0.08616
C12 C 0.36554 0.21544 0.03093
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0206_Energy_10.899_Density_1.4800 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.0350
_cell_length_b                   8.0468
_cell_length_c                   22.3980
_cell_angle_alpha                90
_cell_angle_beta                 97.845
_cell_angle_gamma                90
_cell_volume                     2327.34
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.14192 0.32794 0.07397
O1 O 0.42476 0.10326 0.33014
O2 O 0.37452 -0.00628 0.24178
N1 N 0.29723 0.17807 0.15225
H1 H 0.32027 0.06552 0.17166
N2 N 0.34012 -0.21588 0.07414
N3 N 0.39071 0.11841 0.27597
C1 C 0.23207 0.17637 0.0987
C2 C 0.14301 0.0653 0.00877
H2 H 0.12556 -0.02653 -0.02675
C3 C 0.22217 0.04158 0.05885
C4 C 0.09374 0.21457 0.01
C5 C 0.32741 0.309 0.18989
C6 C 0.37025 0.28193 0.25133
C7 C 0.39685 0.41657 0.2903
H3 H 0.4285 0.38908 0.33658
C8 C 0.38583 0.57771 0.26957
H4 H 0.40887 0.682 0.29924
C9 C 0.34888 0.60549 0.2086
H5 H 0.345 0.73109 0.1908
C10 C 0.31959 0.47511 0.16993
H6 H 0.2934 0.50184 0.1228
C11 C 0.01145 0.2854 -0.03553
H7 H -0.05877 0.3159 -0.0158
H8 H 0.03733 0.39831 -0.05657
H9 H -0.00946 0.19419 -0.07136
C12 C 0.28589 -0.09976 0.06724
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0207_Energy_10.925_Density_1.4977 New: I2/a
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-I 2ya'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,-z
3 1/2+x,1/2+y,1/2+z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,-y,z
7 1/2-x,1/2-y,1/2-z
8 x,1/2-y,1/2+z
_cell_length_a                   18.1103
_cell_length_b                   4.4693
_cell_length_c                   28.4152
_cell_angle_alpha                90
_cell_angle_beta                 90.649
_cell_angle_gamma                90
_cell_volume                     2299.79
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.45152 0.2677 0.20949
O1 O 0.70743 1.18295 0.12964
O2 O 0.62676 1.01595 0.17982
N1 N 0.52499 0.64859 0.15277
H1 H 0.55153 0.77203 0.17836
N2 N 0.37293 0.8908 0.06869
N3 N 0.6555 1.01349 0.13931
C1 C 0.45877 0.50813 0.1622
C2 C 0.33495 0.35245 0.15977
H2 H 0.2788 0.34637 0.1463
C3 C 0.39109 0.53142 0.13884
C4 C 0.35866 0.19868 0.19873
C5 C 0.56296 0.63627 0.1113
C6 C 0.62794 0.81109 0.1043
C7 C 0.66756 0.79231 0.0621
H3 H 0.71653 0.93074 0.05857
C8 C 0.64427 0.60239 0.02672
H4 H 0.67447 0.58698 -0.00599
C9 C 0.58042 0.42927 0.03318
H5 H 0.56298 0.27542 0.00556
C10 C 0.54036 0.44677 0.07418
H6 H 0.49145 0.3086 0.07855
C11 C 0.3169 -0.00366 0.23045
H7 H 0.30985 0.09596 0.26542
H8 H 0.34532 -0.21772 0.23572
H9 H 0.2624 -0.05053 0.21517
C12 C 0.38026 0.72517 0.10013
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0208_Energy_10.938_Density_1.4977 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   14.5345
_cell_length_b                   4.4935
_cell_length_c                   17.6126
_cell_angle_alpha                90
_cell_angle_beta                 91.473
_cell_angle_gamma                90
_cell_volume                     1149.91
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.41298 0.50717 0.20529
O1 O 0.27378 1.51215 0.44345
O2 O 0.36668 1.24093 0.37666
N1 N 0.29992 0.88641 0.27453
H1 H 0.35361 0.98324 0.30473
N2 N 0.13644 1.09154 0.10437
N3 N 0.28645 1.30562 0.39811
C1 C 0.31757 0.7366 0.20821
C2 C 0.31726 0.56344 0.08242
H2 H 0.29226 0.54625 0.02415
C3 C 0.27304 0.74541 0.13721
C4 C 0.39474 0.4241 0.10982
C5 C 0.21673 0.93542 0.30747
C6 C 0.20939 1.1374 0.36974
C7 C 0.12536 1.17861 0.40612
H3 H 0.12365 1.33175 0.45379
C8 C 0.04825 1.02287 0.38222
H4 H -0.01647 1.04876 0.41097
C9 C 0.05435 0.82557 0.32067
H5 H -0.00597 0.69743 0.30299
C10 C 0.13609 0.78418 0.28366
H6 H 0.13972 0.62536 0.23728
C11 C 0.45954 0.22674 0.06944
H7 H 0.52766 0.32963 0.0646
H8 H 0.46978 0.01352 0.0987
H9 H 0.43193 0.18049 0.01229
C12 C 0.19775 0.93268 0.11944
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0209_Energy_10.975_Density_1.5159 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   4.7783
_cell_length_b                   22.9437
_cell_length_c                   10.4943
_cell_angle_alpha                90
_cell_angle_beta                 99.076
_cell_angle_gamma                90
_cell_volume                     1136.11
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.62756 0.11835 0.23313
O1 O 0.02992 0.33047 0.55591
O2 O 0.03217 0.2359 0.53371
N1 N 0.33696 0.18733 0.38442
H1 H 0.20104 0.1885 0.45229
N2 N -0.00721 0.0827 0.56888
N3 N 0.11146 0.28617 0.50447
C1 C 0.41257 0.13347 0.34596
C2 C 0.42559 0.03073 0.34033
H2 H 0.37331 -0.01311 0.36799
C3 C 0.31897 0.08135 0.39546
C4 C 0.59596 0.0435 0.2509
C5 C 0.4084 0.24248 0.35145
C6 C 0.29819 0.2918 0.41137
C7 C 0.37035 0.34887 0.3809
H3 H 0.27906 0.38413 0.42957
C8 C 0.54849 0.35889 0.2922
H4 H 0.60506 0.40293 0.26816
C9 C 0.657 0.31126 0.23213
H5 H 0.79735 0.31854 0.16182
C10 C 0.58969 0.25463 0.26078
H6 H 0.68246 0.21959 0.21166
C11 C 0.74787 0.0037 0.17214
H7 H 0.91303 0.02691 0.13084
H8 H 0.60136 -0.01559 0.09196
H9 H 0.84926 -0.03187 0.23234
C12 C 0.14058 0.08097 0.49017
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0210_Energy_11.023_Density_1.5287 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   14.6510
_cell_length_b                   4.2530
_cell_length_c                   18.1323
_cell_angle_alpha                90
_cell_angle_beta                 94.357
_cell_angle_gamma                90
_cell_volume                     1126.57
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.67427 0.73851 0.31035
O1 O 0.5217 -0.2612 0.0576
O2 O 0.61631 0.02315 0.12851
N1 N 0.5554 0.37692 0.22913
H1 H 0.60677 0.28971 0.19912
N2 N 0.40397 0.09191 0.3857
N3 N 0.53579 -0.0535 0.10478
C1 C 0.57787 0.50375 0.29796
C2 C 0.58903 0.62089 0.42496
H2 H 0.56987 0.6155 0.48156
C3 C 0.53937 0.46001 0.36524
C4 C 0.66453 0.77789 0.40481
C5 C 0.46993 0.3072 0.19664
C6 C 0.45938 0.1016 0.13436
C7 C 0.37247 0.0361 0.10008
H3 H 0.36841 -0.1234 0.05328
C8 C 0.29534 0.16981 0.12594
H4 H 0.22784 0.11868 0.09975
C9 C 0.3049 0.37611 0.1864
H5 H 0.24452 0.4912 0.20512
C10 C 0.38991 0.44283 0.22122
H6 H 0.39613 0.60978 0.26674
C11 C 0.73344 0.95832 0.45224
H7 H 0.80172 0.85276 0.45171
H8 H 0.7398 1.20173 0.43346
H9 H 0.7129 0.96166 0.50904
C12 C 0.46487 0.25973 0.37552
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0211_Energy_11.025_Density_1.5362 New: P2/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n'
_symmetry_Int_Tables_number      13
_space_group_name_Hall           '-P 2yac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 1/2+x,-y,1/2+z
_cell_length_a                   12.6149
_cell_length_b                   3.7586
_cell_length_c                   24.3107
_cell_angle_alpha                90
_cell_angle_beta                 103.454
_cell_angle_gamma                90
_cell_volume                     1121.04
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.41155 0.365 0.2625
O1 O 0.04388 0.8238 0.05501
O2 O 0.15412 0.89768 0.13794
N1 N 0.34717 0.63379 0.15846
H1 H 0.27948 0.73824 0.16957
N2 N 0.63828 0.90435 0.1348
N3 N 0.13544 0.79399 0.08687
C1 C 0.43624 0.54725 0.2013
C2 C 0.60946 0.49867 0.26209
H2 H 0.69708 0.52831 0.27592
C3 C 0.54755 0.60381 0.20742
C4 C 0.54829 0.3686 0.29705
C5 C 0.32652 0.55968 0.10168
C6 C 0.22235 0.63968 0.06578
C7 C 0.19938 0.56395 0.00765
H3 H 0.11873 0.63053 -0.01728
C8 C 0.27739 0.40968 -0.01604
H4 H 0.2611 0.35118 -0.06097
C9 C 0.37922 0.32459 0.01893
H5 H 0.44041 0.1985 0.00048
C10 C 0.40354 0.39566 0.07629
H6 H 0.48255 0.32063 0.10217
C11 C 0.58695 0.25043 0.35674
H7 H 0.56359 0.44094 0.38607
H8 H 0.55146 -0.0046 0.36437
H9 H 0.6759 0.22521 0.3669
C12 C 0.59573 0.76753 0.16709
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0212_Energy_11.131_Density_1.4930 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   12.1903
_cell_length_b                   7.8675
_cell_length_c                   13.4544
_cell_angle_alpha                90
_cell_angle_beta                 116.627
_cell_angle_gamma                90
_cell_volume                     1153.52
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.23522 0.3823 0.30342
O1 O 0.53657 -0.35677 0.38622
O2 O 0.36079 -0.24345 0.27351
N1 N 0.33035 0.08133 0.26832
H1 H 0.30392 -0.03919 0.23658
N2 N 0.12893 -0.01488 -0.02346
N3 N 0.47107 -0.22972 0.34569
C1 C 0.24506 0.20952 0.22838
C2 C 0.06249 0.34573 0.10542
H2 H -0.02093 0.36306 0.02871
C3 C 0.14507 0.20753 0.12279
C4 C 0.09932 0.45317 0.19445
C5 C 0.45086 0.08755 0.34587
C6 C 0.52223 -0.06412 0.38281
C7 C 0.64672 -0.05686 0.46023
H3 H 0.69658 -0.17603 0.48532
C8 C 0.70199 0.09684 0.50305
H4 H 0.79818 0.10267 0.56315
C9 C 0.63259 0.24661 0.46784
H5 H 0.67574 0.36876 0.49935
C10 C 0.51043 0.24221 0.39132
H6 H 0.46152 0.36173 0.36372
C11 C 0.04165 0.61493 0.20523
H7 H 0.0327 0.61907 0.28271
H8 H 0.09652 0.72572 0.20505
H9 H -0.04961 0.62867 0.13501
C12 C 0.1342 0.08533 0.0426
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0213_Energy_11.190_Density_1.4658 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   26.8001
_cell_length_b                   4.3058
_cell_length_c                   22.0369
_cell_angle_alpha                90
_cell_angle_beta                 112.473
_cell_angle_gamma                90
_cell_volume                     2349.85
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.18243 0.37453 0.37302
O1 O 0.21732 -0.44953 0.63448
O2 O 0.22289 -0.37091 0.53918
N1 N 0.15511 -0.0006 0.45304
H1 H 0.19168 -0.11252 0.46978
N2 N 0.0107 -0.22081 0.34064
N3 N 0.19942 -0.33422 0.57861
C1 C 0.13809 0.14442 0.39235
C2 C 0.0877 0.30687 0.28429
H2 H 0.05259 0.32689 0.23869
C3 C 0.08854 0.12724 0.33929
C4 C 0.13581 0.45178 0.29493
C5 C 0.12997 0.00784 0.4967
C6 C 0.15067 -0.15439 0.55794
C7 C 0.12375 -0.14576 0.60145
H3 H 0.14124 -0.27577 0.6468
C8 C 0.07655 0.01918 0.5863
H4 H 0.05487 0.0225 0.61913
C9 C 0.05683 0.18787 0.52739
H5 H 0.02018 0.32321 0.51569
C10 C 0.08262 0.18505 0.4839
H6 H 0.06669 0.32236 0.43919
C11 C 0.15125 0.64916 0.24932
H7 H 0.18307 0.54076 0.23654
H8 H 0.16671 0.87595 0.27102
H9 H 0.11586 0.68806 0.20416
C12 C 0.04563 -0.06162 0.33956
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0214_Energy_11.278_Density_1.5234 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   11.2234
_cell_length_b                   8.4949
_cell_length_c                   12.8346
_cell_angle_alpha                90
_cell_angle_beta                 112.505
_cell_angle_gamma                90
_cell_volume                     1130.48
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.54149 0.18699 0.14082
O1 O 0.72759 0.92971 0.07515
O2 O 0.62771 0.80693 0.16762
N1 N 0.60876 0.50332 0.16082
H1 H 0.59285 0.61411 0.1861
N2 N 0.44775 0.64607 0.35355
N3 N 0.69335 0.80556 0.10651
C1 C 0.5452 0.37999 0.18554
C2 C 0.40618 0.2516 0.2566
H2 H 0.33947 0.24218 0.29911
C3 C 0.46945 0.39478 0.25008
C4 C 0.43458 0.1286 0.20182
C5 C 0.68712 0.50918 0.10097
C6 C 0.72797 0.65744 0.0724
C7 C 0.80392 0.66434 0.00747
H3 H 0.83179 0.77873 -0.01321
C8 C 0.84197 0.52838 -0.02969
H4 H 0.9 0.53639 -0.08041
C9 C 0.80743 0.38252 0.00131
H5 H 0.84288 0.27379 -0.02121
C10 C 0.73198 0.37297 0.0647
H6 H 0.71179 0.25732 0.08991
C11 C 0.38692 -0.03635 0.19131
H7 H 0.3678 -0.08449 0.10732
H8 H 0.45612 -0.1143 0.25319
H9 H 0.29699 -0.03848 0.20592
C12 C 0.45807 0.5336 0.3052
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0215_Energy_11.329_Density_1.4545 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   7.9010
_cell_length_b                   19.7154
_cell_length_c                   7.6011
_cell_angle_alpha                90
_cell_angle_beta                 90.207
_cell_angle_gamma                90
_cell_volume                     1184.03
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.39496 0.12449 0.20805
O1 O -0.34826 0.07459 -0.20004
O2 O -0.22205 0.15052 -0.0363
N1 N 0.10054 0.14547 0.01913
H1 H -0.01565 0.1688 0.02902
N2 N 0.04785 0.33024 0.03624
N3 N -0.21748 0.09781 -0.13077
C1 C 0.23476 0.17169 0.11277
C2 C 0.40289 0.25286 0.25847
H2 H 0.44282 0.30316 0.29959
C3 C 0.2556 0.24016 0.15394
C4 C 0.49186 0.19543 0.2985
C5 C 0.09658 0.08943 -0.08753
C6 C -0.05908 0.06446 -0.15881
C7 C -0.06171 0.00607 -0.2643
H3 H -0.18302 -0.01097 -0.31493
C8 C 0.08539 -0.02804 -0.30452
H4 H 0.07958 -0.07324 -0.38616
C9 C 0.23965 -0.00187 -0.2429
H5 H 0.35852 -0.02581 -0.27946
C10 C 0.24544 0.05499 -0.13687
H6 H 0.3679 0.07433 -0.09532
C11 C 0.65223 0.18794 0.40011
H7 H 0.63983 0.15141 0.50839
H8 H 0.75617 0.17059 0.31603
H9 H 0.68809 0.23698 0.45601
C12 C 0.14308 0.29003 0.09068
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0216_Energy_11.419_Density_1.5038 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.2549
_cell_length_b                   14.6520
_cell_length_c                   7.0409
_cell_angle_alpha                90
_cell_angle_beta                 99.481
_cell_angle_gamma                90
_cell_volume                     1145.23
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.50299 0.32207 0.34448
O1 O 1.0549 0.44927 0.80429
O2 O 0.89877 0.507 0.6174
N1 N 0.72571 0.40418 0.46286
H1 H 0.77088 0.46573 0.4885
N2 N 0.68349 0.636 0.28622
N3 N 0.95913 0.43913 0.69139
C1 C 0.60952 0.4082 0.36751
C2 C 0.43343 0.47877 0.20671
H2 H 0.37878 0.53411 0.13672
C3 C 0.55818 0.48884 0.28435
C4 C 0.38968 0.39308 0.22747
C5 C 0.79703 0.33249 0.53545
C6 C 0.91437 0.34892 0.64379
C7 C 0.99068 0.2764 0.7125
H3 H 1.07947 0.29316 0.7904
C8 C 0.95344 0.18728 0.68
H4 H 1.012 0.13081 0.73315
C9 C 0.83775 0.17009 0.57815
H5 H 0.80848 0.09961 0.5535
C10 C 0.76125 0.24048 0.50784
H6 H 0.67357 0.22458 0.4251
C11 C 0.26554 0.35719 0.16912
H7 H 0.22603 0.33888 0.29642
H8 H 0.26467 0.29583 0.08017
H9 H 0.20871 0.40901 0.0874
C12 C 0.62508 0.56996 0.2838
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0217_Energy_11.436_Density_1.4875 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.7677
_cell_length_b                   13.3648
_cell_length_c                   8.2603
_cell_angle_alpha                90
_cell_angle_beta                 103.096
_cell_angle_gamma                90
_cell_volume                     1157.81
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.20461 -0.08497 0.96766
O1 O -0.06911 0.24638 0.37888
O2 O 0.0931 0.24118 0.59276
N1 N 0.12342 0.08754 0.78909
H1 H 0.1485 0.15718 0.7526
N2 N 0.38012 0.26635 0.95349
N3 N -0.01124 0.20639 0.51048
C1 C 0.2101 0.03918 0.91047
C2 C 0.39621 0.01728 1.12148
H2 H 0.48387 0.0402 1.20673
C3 C 0.32109 0.08408 1.00361
C4 C 0.34583 -0.07667 1.11856
C5 C 0.00405 0.0598 0.70406
C6 C -0.06412 0.11866 0.56816
C7 C -0.18693 0.09086 0.48076
H3 H -0.23397 0.13858 0.37897
C8 C -0.24371 0.00514 0.52215
H4 H -0.33834 -0.01702 0.45418
C9 C -0.17792 -0.05375 0.65453
H5 H -0.22203 -0.12126 0.68839
C10 C -0.05805 -0.02679 0.74343
H6 H -0.0129 -0.07351 0.84747
C11 C 0.39132 -0.16471 1.22615
H7 H 0.41685 -0.22778 1.15494
H8 H 0.31821 -0.19035 1.29024
H9 H 0.47665 -0.14527 1.3208
C12 C 0.35342 0.18402 0.97895
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0218_Energy_11.445_Density_1.4968 New: P212121
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
_space_group_name_Hall           'P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a                   6.7099
_cell_length_b                   12.5725
_cell_length_c                   13.6393
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1150.61
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.38984 0.45175 0.03965
O1 O 0.37851 -0.08303 -0.04708
O2 O 0.40738 0.06808 -0.1248
N1 N 0.39054 0.24443 -0.03169
H1 H 0.39677 0.19648 -0.09356
N2 N 0.35933 0.27078 -0.29
N3 N 0.39117 0.01526 -0.04603
C1 C 0.3873 0.35191 -0.04737
C2 C 0.38482 0.51003 -0.14045
H2 H 0.38817 0.55777 -0.20678
C3 C 0.38282 0.3965 -0.1415
C4 C 0.38785 0.55237 -0.04825
C5 C 0.38731 0.18458 0.05219
C6 C 0.38702 0.07072 0.04585
C7 C 0.37997 0.00782 0.13067
H3 H 0.37561 -0.078 0.12199
C8 C 0.37562 0.05442 0.22215
H4 H 0.3656 0.00512 0.28718
C9 C 0.37619 0.16547 0.22969
H5 H 0.37113 0.20288 0.30152
C10 C 0.38168 0.22906 0.147
H6 H 0.38109 0.31476 0.15609
C11 C 0.39207 0.66535 -0.01605
H7 H 0.26713 0.68463 0.03273
H8 H 0.53051 0.6833 0.02358
H9 H 0.38861 0.71739 -0.08023
C12 C 0.37217 0.33093 -0.225
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0219_Energy_11.542_Density_1.4760 New: I2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-I 2yc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,1/2+z
4 1/2-x,1/2+y,-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,1/2-z
8 1/2+x,1/2-y,z
_cell_length_a                   21.9497
_cell_length_b                   4.4851
_cell_length_c                   24.3017
_cell_angle_alpha                90
_cell_angle_beta                 102.734
_cell_angle_gamma                90
_cell_volume                     2333.58
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.12109 -0.10464 0.0568
O1 O -0.13705 0.59329 0.04111
O2 O -0.03907 0.6149 0.0358
N1 N 0.04309 0.26271 0.09711
H1 H 0.03067 0.40198 0.06297
N2 N 0.14771 0.49284 0.23793
N3 N -0.08176 0.51597 0.05808
C1 C 0.10121 0.12374 0.10697
C2 C 0.20435 -0.01922 0.14735
H2 H 0.24773 -0.02574 0.17927
C3 C 0.1509 0.14931 0.15345
C4 C 0.19535 -0.16727 0.09676
C5 C -0.00545 0.17921 0.12081
C6 C -0.06638 0.30533 0.10331
C7 C -0.11501 0.22114 0.12919
H3 H -0.15986 0.33007 0.11509
C8 C -0.10567 0.00672 0.17069
H4 H -0.14283 -0.05989 0.19111
C9 C -0.0468 -0.12903 0.18638
H5 H -0.04046 -0.3085 0.21717
C10 C 0.00238 -0.04258 0.16302
H6 H 0.04772 -0.14983 0.17596
C11 C 0.23999 -0.35585 0.07401
H7 H 0.24351 -0.2832 0.03175
H8 H 0.22554 -0.59056 0.0709
H9 H 0.28657 -0.34061 0.10143
C12 C 0.14894 0.33533 0.19996
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0220_Energy_11.588_Density_1.4795 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   8.6462
_cell_length_b                   7.9994
_cell_length_c                   16.8306
_cell_angle_alpha                90
_cell_angle_beta                 90.190
_cell_angle_gamma                90
_cell_volume                     1164.07
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.6149 0.33838 0.10186
O1 O -0.01221 0.65933 0.25007
O2 O 0.19109 0.67385 0.17394
N1 N 0.30819 0.40742 0.11128
H1 H 0.3129 0.53294 0.12379
N2 N 0.17153 0.22996 -0.09044
N3 N 0.08521 0.59101 0.20708
C1 C 0.42655 0.33338 0.06799
C2 C 0.56791 0.20398 -0.03387
H2 H 0.58489 0.14401 -0.09108
C3 C 0.4197 0.25628 -0.00609
C4 C 0.68589 0.24179 0.01784
C5 C 0.1903 0.32578 0.14921
C6 C 0.07863 0.41351 0.19561
C7 C -0.042 0.32774 0.23388
H3 H -0.12417 0.40021 0.26831
C8 C -0.05431 0.15645 0.22791
H4 H -0.14871 0.09176 0.2573
C9 C 0.05616 0.06788 0.18356
H5 H 0.04873 -0.06747 0.17969
C10 C 0.17438 0.15046 0.14499
H6 H 0.25897 0.08079 0.11073
C11 C 0.85425 0.20644 0.01035
H7 H 0.9246 0.31035 0.03278
H8 H 0.88685 0.09441 0.04408
H9 H 0.88506 0.18704 -0.05185
C12 C 0.28274 0.2413 -0.05137
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0221_Energy_11.623_Density_1.5202 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.4963
_cell_length_b                   8.2073
_cell_length_c                   10.3582
_cell_angle_alpha                75.596
_cell_angle_beta                 77.258
_cell_angle_gamma                67.975
_cell_volume                     566.425
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.41786 -0.24203 0.08051
O1 O -0.20027 0.57996 -0.1687
O2 O -0.13316 0.40317 0.02308
N1 N 0.1519 0.10361 0.03064
H1 H 0.04371 0.20608 0.07279
N2 N -0.04325 0.20064 0.37382
N3 N -0.10123 0.43807 -0.10408
C1 C 0.24247 -0.04488 0.11881
C2 C 0.29742 -0.22934 0.33073
H2 H 0.27084 -0.26395 0.43976
C3 C 0.19628 -0.05834 0.25883
C4 C 0.42166 -0.34426 0.24924
C5 C 0.1723 0.14326 -0.10693
C6 C 0.05112 0.3097 -0.17473
C7 C 0.07475 0.35349 -0.31587
H3 H -0.01846 0.48278 -0.36125
C8 C 0.21204 0.23598 -0.39295
H4 H 0.22645 0.26956 -0.5022
C9 C 0.32899 0.07145 -0.32801
H5 H 0.43713 -0.02427 -0.38653
C10 C 0.31077 0.02647 -0.18923
H6 H 0.40731 -0.10095 -0.14381
C11 C 0.54677 -0.53296 0.28868
H7 H 0.53217 -0.62073 0.23033
H8 H 0.70092 -0.54856 0.27478
H9 H 0.50346 -0.57971 0.39554
C12 C 0.06361 0.08258 0.32144
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0222_Energy_11.638_Density_1.5082 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   7.5420
_cell_length_b                   19.8971
_cell_length_c                   8.1805
_cell_angle_alpha                90
_cell_angle_beta                 111.542
_cell_angle_gamma                90
_cell_volume                     1141.85
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.57303 0.03656 0.28893
O1 O 1.24106 -0.08679 1.04629
O2 O 1.13523 0.00867 0.91535
N1 N 0.8534 0.01182 0.61779
H1 H 0.95263 0.03288 0.72975
N2 N 0.98393 0.18521 0.79144
N3 N 1.12986 -0.05481 0.91992
C1 C 0.74275 0.05572 0.49283
C2 C 0.63908 0.16151 0.36313
H2 H 0.63166 0.21603 0.35566
C3 C 0.75912 0.12563 0.51371
C4 C 0.53101 0.12085 0.22945
C5 C 0.86033 -0.05683 0.62515
C6 C 0.99367 -0.09032 0.77542
C7 C 0.9969 -0.16072 0.78734
H3 H 1.09688 -0.18287 0.90677
C8 C 0.87484 -0.19947 0.65338
H4 H 0.87586 -0.25395 0.66402
C9 C 0.74739 -0.16743 0.50361
H5 H 0.65123 -0.19709 0.39572
C10 C 0.73976 -0.09822 0.48963
H6 H 0.63646 -0.0758 0.37242
C11 C 0.3945 0.1409 0.05308
H7 H 0.42988 0.11731 -0.05228
H8 H 0.24753 0.12724 0.03262
H9 H 0.40003 0.19555 0.03997
C12 C 0.8831 0.15748 0.66594
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0223_Energy_11.664_Density_1.5240 New: I2/a
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-I 2ya'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,-z
3 1/2+x,1/2+y,1/2+z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,-y,z
7 1/2-x,1/2-y,1/2-z
8 x,1/2-y,1/2+z
_cell_length_a                   14.3404
_cell_length_b                   7.1317
_cell_length_c                   22.8102
_cell_angle_alpha                90
_cell_angle_beta                 104.340
_cell_angle_gamma                90
_cell_volume                     2260.15
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.04753 -0.14804 0.09186
O1 O 0.23833 0.10419 0.35286
O2 O 0.22485 -0.11379 0.28388
N1 N 0.12205 -0.05935 0.17322
H1 H 0.17302 -0.14077 0.20141
N2 N 0.3024 -0.20831 0.08155
N3 N 0.20664 0.0474 0.30034
C1 C 0.07638 -0.12826 0.1164
C2 C 0.05116 -0.26407 0.01988
H2 H 0.07245 -0.31836 -0.01932
C3 C 0.11964 -0.19897 0.07276
C4 C -0.04231 -0.24455 0.02319
C5 C 0.10322 0.11082 0.19608
C6 C 0.14621 0.16899 0.25661
C7 C 0.13066 0.34996 0.27668
H3 H 0.1681 0.38889 0.32244
C8 C 0.07082 0.47452 0.23899
H4 H 0.06133 0.61544 0.25462
C9 C 0.02388 0.41605 0.18037
H5 H -0.02529 0.51025 0.15008
C10 C 0.03996 0.24035 0.15956
H6 H 0.00274 0.19998 0.11395
C11 C -0.13268 -0.29138 -0.02283
H7 H -0.17424 -0.4001 -0.00651
H8 H -0.17961 -0.16856 -0.03484
H9 H -0.11628 -0.34421 -0.06411
C12 C 0.22007 -0.20297 0.07865
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0224_Energy_11.775_Density_1.5285 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   9.6588
_cell_length_b                   15.3436
_cell_length_c                   8.4483
_cell_angle_alpha                90
_cell_angle_beta                 115.854
_cell_angle_gamma                90
_cell_volume                     1126.73
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.77733 0.06657 0.24126
O1 O 0.55752 -0.06408 0.84465
O2 O 0.70266 -0.08351 0.70902
N1 N 0.77476 0.04691 0.56225
H1 H 0.78253 -0.01821 0.59231
N2 N 1.15835 0.16326 0.85439
N3 N 0.62151 -0.03566 0.75595
C1 C 0.84894 0.08076 0.46613
C2 C 1.03388 0.14699 0.39483
H2 H 1.13764 0.18331 0.41909
C3 C 0.98809 0.12527 0.5293
C4 C 0.93162 0.11876 0.23134
C5 C 0.67643 0.09295 0.60875
C6 C 0.60042 0.05449 0.70336
C7 C 0.49966 0.10361 0.74819
H3 H 0.44603 0.07173 0.82212
C8 C 0.47021 0.18984 0.69898
H4 H 0.39086 0.22772 0.7312
C9 C 0.54508 0.2287 0.60704
H5 H 0.52211 0.29676 0.56908
C10 C 0.64616 0.18184 0.56439
H6 H 0.70201 0.2124 0.49141
C11 C 0.94113 0.12975 0.06098
H7 H 0.93145 0.06705 -0.00565
H8 H 0.84911 0.17189 -0.03043
H9 H 1.05188 0.15827 0.08346
C12 C 1.0788 0.14541 0.70839
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0225_Energy_11.941_Density_1.5018 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   8.0116
_cell_length_b                   22.8581
_cell_length_c                   12.5726
_cell_angle_alpha                90
_cell_angle_beta                 95.025
_cell_angle_gamma                90
_cell_volume                     2293.57
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.19548 0.22266 0.68412
O1 O 0.41638 -0.05866 0.63115
O2 O 0.52428 0.02849 0.61841
N1 N 0.33716 0.12051 0.61489
H1 H 0.44957 0.09939 0.60822
N2 N 0.70673 0.17483 0.4883
N3 N 0.39948 -0.00499 0.62465
C1 C 0.33757 0.18047 0.62152
C2 C 0.44021 0.27668 0.60941
H2 H 0.52705 0.31015 0.58736
C3 C 0.46309 0.21613 0.58614
C4 C 0.30096 0.28742 0.66137
C5 C 0.20629 0.08184 0.61717
C6 C 0.23501 0.02013 0.6236
C7 C 0.10102 -0.01912 0.62769
H3 H 0.13077 -0.06544 0.63182
C8 C -0.06152 0.00101 0.62497
H4 H -0.16615 -0.029 0.62794
C9 C -0.09177 0.06115 0.61506
H5 H -0.21942 0.07747 0.60773
C10 C 0.03831 0.10053 0.6111
H6 H 0.00883 0.1466 0.59992
C11 C 0.23559 0.34434 0.69769
H7 H 0.21668 0.34408 0.78315
H8 H 0.11578 0.35652 0.65436
H9 H 0.32618 0.37883 0.68388
C12 C 0.5965 0.19382 0.5326
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0226_Energy_11.985_Density_1.4405 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   9.2293
_cell_length_b                   7.3152
_cell_length_c                   17.8253
_cell_angle_alpha                90
_cell_angle_beta                 96.574
_cell_angle_gamma                90
_cell_volume                     1195.55
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.1638 0.0562 0.14976
O1 O -0.3676 -0.05026 0.37249
O2 O -0.26796 -0.059 0.26697
N1 N 0.00855 0.00837 0.26827
H1 H -0.08898 -0.02928 0.2389
N2 N 0.26562 -0.28326 0.3975
N3 N -0.26404 -0.01774 0.33589
C1 C 0.13856 -0.02121 0.23844
C2 C 0.37572 -0.11823 0.22232
H2 H 0.48063 -0.18295 0.23796
C3 C 0.26244 -0.11369 0.2706
C4 C 0.33808 -0.03441 0.15419
C5 C -0.00368 0.08083 0.33843
C6 C -0.1354 0.0687 0.37283
C7 C -0.14446 0.14224 0.44481
H3 H -0.24609 0.1282 0.46945
C8 C -0.0275 0.23315 0.48276
H4 H -0.03845 0.29262 0.53758
C9 C 0.1022 0.24885 0.44926
H5 H 0.1947 0.3234 0.47778
C10 C 0.11455 0.17317 0.37924
H6 H 0.21544 0.18681 0.35366
C11 C 0.42407 -0.01793 0.08869
H7 H 0.36738 -0.08068 0.03754
H8 H 0.44628 0.12554 0.07617
H9 H 0.52937 -0.08638 0.10198
C12 C 0.26675 -0.20501 0.34051
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0227_Energy_12.180_Density_1.5237 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   11.4603
_cell_length_b                   13.4901
_cell_length_c                   14.6223
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2260.62
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.09951 0.34023 -0.05151
O1 O 0.16781 0.6208 0.33163
O2 O 0.04513 0.51634 0.27057
N1 N 0.08145 0.44438 0.11115
H1 H 0.03475 0.45603 0.17094
N2 N -0.22026 0.37876 0.18749
N3 N 0.1366 0.56823 0.26625
C1 C 0.03423 0.38096 0.04835
C2 C -0.10359 0.27126 -0.01564
H2 H -0.18578 0.23159 -0.01977
C3 C -0.07631 0.33734 0.05768
C4 C -0.01816 0.26474 -0.08021
C5 C 0.18075 0.50123 0.10976
C6 C 0.20598 0.56618 0.18463
C7 C 0.30175 0.63064 0.18162
H3 H 0.3145 0.68031 0.23915
C8 C 0.37658 0.63045 0.10774
H4 H 0.45197 0.67914 0.10628
C9 C 0.35656 0.56382 0.03601
H5 H 0.41554 0.56125 -0.02229
C10 C 0.26113 0.501 0.03677
H6 H 0.24862 0.45281 -0.02182
C11 C -0.01611 0.20619 -0.16643
H7 H 0.06389 0.16207 -0.17309
H8 H -0.02213 0.25409 -0.22703
H9 H -0.09085 0.15575 -0.16822
C12 C -0.15424 0.35952 0.12923
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0228_Energy_12.215_Density_1.4752 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.4629
_cell_length_b                   7.4887
_cell_length_c                   11.1325
_cell_angle_alpha                97.087
_cell_angle_beta                 102.966
_cell_angle_gamma                101.931
_cell_volume                     583.727
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.61432 0.56137 0.26873
O1 O 0.123 0.03645 -0.25534
O2 O 0.36939 0.0541 -0.10118
N1 N 0.40309 0.2336 0.12181
H1 H 0.45624 0.14761 0.06818
N2 N 0.43154 -0.09351 0.35134
N3 N 0.20867 0.08346 -0.14288
C1 C 0.51365 0.32593 0.23983
C2 C 0.6926 0.38478 0.44889
H2 H 0.746 0.35021 0.53996
C3 C 0.56843 0.25006 0.3458
C4 C 0.73066 0.5604 0.42182
C5 C 0.22283 0.24733 0.07058
C6 C 0.12438 0.17479 -0.05735
C7 C -0.06247 0.18759 -0.10465
H3 H -0.13159 0.13106 -0.20254
C8 C -0.15633 0.2687 -0.02824
H4 H -0.30204 0.27441 -0.0662
C9 C -0.06121 0.34167 0.09764
H5 H -0.13319 0.40613 0.15938
C10 C 0.12356 0.33287 0.14533
H6 H 0.19579 0.38959 0.24297
C11 C 0.84902 0.73633 0.505
H7 H 0.95107 0.81178 0.46066
H8 H 0.7614 0.83005 0.52772
H9 H 0.92885 0.70703 0.59243
C12 C 0.49769 0.06096 0.34907
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0229_Energy_12.286_Density_1.4747 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.3057
_cell_length_b                   8.2790
_cell_length_c                   10.0153
_cell_angle_alpha                95.845
_cell_angle_beta                 98.788
_cell_angle_gamma                100.236
_cell_volume                     583.92
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.47046 0.83403 0.16312
O1 O 0.97006 0.59977 0.688
O2 O 0.70204 0.51479 0.54751
N1 N 0.64198 0.62786 0.31688
H1 H 0.60012 0.54847 0.38398
N2 N 0.36509 0.21169 0.16542
N3 N 0.86589 0.6031 0.57847
C1 C 0.51012 0.6453 0.20782
C2 C 0.24583 0.57366 0.03217
H2 H 0.1351 0.49149 -0.04132
C3 C 0.37545 0.51679 0.12963
C4 C 0.27892 0.74224 0.03737
C5 C 0.82196 0.71819 0.35622
C6 C 0.93371 0.70881 0.48429
C7 C 1.11749 0.80376 0.52333
H3 H 1.1967 0.79107 0.62131
C8 C 1.19317 0.90898 0.43916
H4 H 1.33454 0.98371 0.47028
C9 C 1.08648 0.91775 0.31201
H5 H 1.14701 0.99963 0.24487
C10 C 0.90682 0.8236 0.2711
H6 H 0.82837 0.82938 0.17101
C11 C 0.18111 0.84566 -0.0517
H7 H 0.1696 0.96236 0.0056
H8 H 0.26002 0.87733 -0.13346
H9 H 0.04021 0.77745 -0.0995
C12 C 0.36993 0.34979 0.14851
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0230_Energy_12.349_Density_1.5054 New: Aba2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A b a 2'
_symmetry_Int_Tables_number      41
_space_group_name_Hall           'A 2 -2ac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2-x,y,1/2+z
4 1/2+x,-y,1/2+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/2-x,1/2+y,z
8 1/2+x,1/2-y,z
_cell_length_a                   19.3050
_cell_length_b                   13.2139
_cell_length_c                   8.9693
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2288.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.04169 0.12025 1.00529
O1 O -0.08729 0.08874 0.29742
O2 O 0.00889 0.12446 0.41439
N1 N 0.01181 0.13604 0.70176
H1 H 0.03272 0.14247 0.59596
N2 N 0.17685 0.23067 0.54686
N3 N -0.05496 0.10252 0.41529
C1 C 0.05683 0.14679 0.81908
C2 C 0.16509 0.17426 0.93391
H2 H 0.21945 0.19533 0.94087
C3 C 0.12589 0.1761 0.79933
C4 C 0.12711 0.14582 1.0553
C5 C -0.05713 0.11217 0.69592
C6 C -0.09042 0.09412 0.55545
C7 C -0.16094 0.06867 0.54927
H3 H -0.18335 0.05604 0.43996
C8 C -0.20006 0.06137 0.67737
H4 H -0.2548 0.04245 0.67104
C9 C -0.16842 0.08071 0.81522
H5 H -0.19841 0.07908 0.91764
C10 C -0.09901 0.10517 0.82439
H6 H -0.07745 0.12288 0.93303
C11 C 0.15017 0.13798 1.21308
H7 H 0.13879 0.06319 1.26004
H8 H 0.12477 0.19364 1.28501
H9 H 0.206 0.15176 1.21829
C12 C 0.15336 0.20538 0.66094
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0231_Energy_12.532_Density_1.4808 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   7.4670
_cell_length_b                   13.5028
_cell_length_c                   11.7344
_cell_angle_alpha                90
_cell_angle_beta                 100.578
_cell_angle_gamma                90
_cell_volume                     1163.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.22658 0.0574 0.16705
O1 O 0.37235 -0.07371 -0.36865
O2 O 0.24514 -0.13248 -0.22915
N1 N 0.2383 -0.02768 -0.04712
H1 H 0.21571 -0.09081 -0.09797
N2 N 0.0561 -0.27467 -0.02292
N3 N 0.3167 -0.06192 -0.27622
C1 C 0.2027 -0.03455 0.06292
C2 C 0.11425 -0.11177 0.22424
H2 H 0.06826 -0.17153 0.27375
C3 C 0.13798 -0.12141 0.10682
C4 C 0.15682 -0.01975 0.26949
C5 C 0.30235 0.04832 -0.10556
C6 C 0.33783 0.03268 -0.22012
C7 C 0.40336 0.1097 -0.28148
H3 H 0.42914 0.09348 -0.36757
C8 C 0.43744 0.20194 -0.23226
H4 H 0.49435 0.26015 -0.27849
C9 C 0.40531 0.21833 -0.11975
H5 H 0.43496 0.29059 -0.07988
C10 C 0.33883 0.14386 -0.05826
H6 H 0.31221 0.16062 0.02745
C11 C 0.15317 0.01788 0.38831
H7 H 0.0694 0.08474 0.38769
H8 H 0.29096 0.036 0.43425
H9 H 0.09955 -0.04028 0.43761
C12 C 0.09553 -0.20659 0.03797
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0232_Energy_12.560_Density_1.5236 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   24.0852
_cell_length_b                   4.2106
_cell_length_c                   22.6390
_cell_angle_alpha                90
_cell_angle_beta                 100.039
_cell_angle_gamma                90
_cell_volume                     2260.74
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.18107 0.96583 0.24687
O1 O 0.23255 -0.01105 0.04024
O2 O 0.24303 0.25642 0.12406
N1 N 0.1626 0.61092 0.14739
H1 H 0.20284 0.51881 0.1566
N2 N 0.00995 0.32114 0.15212
N3 N 0.21571 0.19219 0.07235
C1 C 0.13917 0.73534 0.19365
C2 C 0.08118 0.84654 0.26444
H2 H 0.04342 0.83934 0.28449
C3 C 0.0863 0.68958 0.2095
C4 C 0.12896 1.00177 0.29065
C5 C 0.13744 0.55673 0.08903
C6 C 0.16377 0.35639 0.05116
C7 C 0.13895 0.30566 -0.0088
H3 H 0.1606 0.14939 -0.03535
C8 C 0.08855 0.44933 -0.03244
H4 H 0.06893 0.40989 -0.07881
C9 C 0.06283 0.65182 0.00401
H5 H 0.024 0.77294 -0.01523
C10 C 0.08627 0.70334 0.06343
H6 H 0.06624 0.86573 0.09064
C11 C 0.13977 1.17727 0.34856
H7 H 0.17404 1.06697 0.38018
H8 H 0.15245 1.42383 0.34289
H9 H 0.10124 1.17859 0.36799
C12 C 0.04444 0.48974 0.17787
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0233_Energy_12.634_Density_1.4770 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   6.7900
_cell_length_b                   12.2879
_cell_length_c                   14.2304
_cell_angle_alpha                90
_cell_angle_beta                 100.874
_cell_angle_gamma                90
_cell_volume                     1165.99
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.20604 0.32637 0.45125
O1 O 0.34774 0.86547 0.55942
O2 O 0.31379 0.70972 0.6287
N1 N 0.2677 0.53411 0.52939
H1 H 0.29267 0.57986 0.59183
N2 N 0.38166 0.49189 0.78111
N3 N 0.31124 0.76652 0.55421
C1 C 0.25887 0.42363 0.54005
C2 C 0.26737 0.25798 0.62461
H2 H 0.28095 0.20592 0.68715
C3 C 0.28932 0.37334 0.63004
C4 C 0.22336 0.21951 0.533
C5 C 0.24298 0.59996 0.45039
C6 C 0.26472 0.71544 0.462
C7 C 0.23935 0.78463 0.38233
H3 H 0.25352 0.87162 0.39501
C8 C 0.19132 0.74297 0.29102
H4 H 0.16408 0.7974 0.22993
C9 C 0.17021 0.63019 0.27815
H5 H 0.12846 0.59676 0.20639
C10 C 0.1964 0.56045 0.35575
H6 H 0.1772 0.47374 0.34284
C11 C 0.19497 0.10522 0.49864
H7 H 0.0659 0.09589 0.43991
H8 H 0.32819 0.07563 0.47303
H9 H 0.17278 0.05323 0.55818
C12 C 0.33836 0.43528 0.71444
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0234_Energy_12.634_Density_1.4891 New: Pna21
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
_space_group_name_Hall           'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a                   6.9665
_cell_length_b                   16.8991
_cell_length_c                   9.8241
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1156.57
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.04316 0.4066 0.00471
O1 O 0.04246 0.00494 0.01685
O2 O 0.09956 0.10109 -0.12611
N1 N 0.10355 0.24643 -0.04396
H1 H 0.11699 0.20293 -0.11741
N2 N 0.29573 0.23911 -0.38206
N3 N 0.06061 0.07673 -0.00794
C1 C 0.11283 0.32365 -0.08627
C2 C 0.15872 0.42911 -0.23981
H2 H 0.20465 0.45679 -0.33412
C3 C 0.17226 0.34585 -0.21667
C4 C 0.09086 0.47023 -0.13023
C5 C 0.06965 0.21553 0.08278
C6 C 0.041 0.13239 0.10143
C7 C -0.003 0.10148 0.23062
H3 H -0.02594 0.03813 0.24049
C8 C -0.01438 0.15063 0.34242
H4 H -0.04594 0.1262 0.442
C9 C 0.02223 0.23163 0.32685
H5 H 0.01871 0.26975 0.41585
C10 C 0.0631 0.26303 0.20047
H6 H 0.0986 0.32535 0.1929
C11 C 0.05589 0.55666 -0.11305
H7 H -0.09858 0.56979 -0.10845
H8 H 0.12283 0.58018 -0.02032
H9 H 0.11754 0.58862 -0.19942
C12 C 0.24006 0.2891 -0.31004
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0235_Energy_12.677_Density_1.5082 New: P-1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   6.9539
_cell_length_b                   7.0768
_cell_length_c                   12.1399
_cell_angle_alpha                97.592
_cell_angle_beta                 104.689
_cell_angle_gamma                92.544
_cell_volume                     570.936
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 1.05751 0.29741 0.39252
O1 O 0.58836 0.19946 -0.15846
O2 O 0.8442 0.09951 -0.04197
N1 N 0.8637 0.10869 0.17564
H1 H 0.91819 0.06097 0.10661
N2 N 0.99287 -0.39665 0.20481
N3 N 0.67867 0.17089 -0.06092
C1 C 0.9824 0.10067 0.28454
C2 C 1.21484 -0.01582 0.4321
H2 H 1.30333 -0.12185 0.47359
C3 C 1.07936 -0.05726 0.31996
C4 C 1.21864 0.16898 0.48293
C5 C 0.68736 0.19347 0.14846
C6 C 0.59221 0.22119 0.0337
C7 C 0.40674 0.29919 0.00734
H3 H 0.34056 0.31655 -0.08136
C8 C 0.31193 0.35178 0.09214
H4 H 0.16791 0.41102 0.07203
C9 C 0.40362 0.3259 0.20538
H5 H 0.3285 0.36505 0.2725
C10 C 0.58571 0.24869 0.23285
H6 H 0.65106 0.22423 0.32058
C11 C 1.34071 0.26359 0.5979
H7 H 1.46028 0.36404 0.59029
H8 H 1.25201 0.34537 0.6472
H9 H 1.41116 0.15708 0.64901
C12 C 1.03576 -0.24165 0.25467
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0236_Energy_12.692_Density_1.5108 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   8.7324
_cell_length_b                   13.2587
_cell_length_c                   19.6915
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2279.89
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.68757 0.09869 0.03913
O1 O 1.41267 0.14018 -0.08899
O2 O 1.29172 0.1534 0.00774
N1 N 0.99743 0.13254 0.01284
H1 H 1.10466 0.14459 0.03366
N2 N 1.1499 0.18757 0.18344
N3 N 1.29136 0.14344 -0.05614
C1 C 0.87804 0.12285 0.05756
C2 C 0.75859 0.1174 0.16492
H2 H 0.7509 0.12433 0.21982
C3 C 0.89685 0.13238 0.12788
C4 C 0.63512 0.09825 0.12449
C5 C 1.00349 0.12918 -0.05655
C6 C 1.14776 0.13501 -0.09119
C7 C 1.15456 0.13228 -0.16234
H3 H 1.26663 0.13884 -0.18563
C8 C 1.02328 0.12272 -0.20072
H4 H 1.02937 0.12263 -0.25587
C9 C 0.88182 0.11569 -0.16747
H5 H 0.77653 0.10936 -0.19657
C10 C 0.87181 0.11942 -0.09751
H6 H 0.75913 0.11787 -0.07432
C11 C 0.47305 0.08209 0.14493
H7 H 0.42313 0.01636 0.11945
H8 H 0.40103 0.14738 0.13307
H9 H 0.468 0.06986 0.1999
C12 C 1.03587 0.16092 0.15813
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0237_Energy_12.702_Density_1.4922 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   7.2219
_cell_length_b                   13.8487
_cell_length_c                   11.5650
_cell_angle_alpha                90
_cell_angle_beta                 93.765
_cell_angle_gamma                90
_cell_volume                     1154.16
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.77738 0.06093 -0.14915
O1 O 0.60632 -0.07061 0.40174
O2 O 0.73298 -0.12827 0.24967
N1 N 0.74829 -0.02411 0.06688
H1 H 0.7643 -0.08683 0.1155
N2 N 0.90757 -0.26936 0.0265
N3 N 0.66407 -0.05894 0.30387
C1 C 0.78828 -0.03036 -0.04692
C2 C 0.87854 -0.10636 -0.21688
H2 H 0.92084 -0.16538 -0.27115
C3 C 0.84731 -0.11631 -0.09692
C4 C 0.84743 -0.0151 -0.25819
C5 C 0.69248 0.05105 0.1331
C6 C 0.65116 0.03463 0.251
C7 C 0.59017 0.11011 0.3199
H3 H 0.55617 0.09336 0.4077
C8 C 0.57021 0.20214 0.27575
H4 H 0.5182 0.25967 0.32845
C9 C 0.61088 0.2197 0.16072
H5 H 0.5921 0.29166 0.12418
C10 C 0.67039 0.14626 0.09121
H6 H 0.7033 0.16344 0.00336
C11 C 0.86123 0.02173 -0.37813
H7 H 0.72453 0.04239 -0.4175
H8 H 0.95277 0.0848 -0.38161
H9 H 0.91391 -0.03643 -0.43084
C12 C 0.87827 -0.20122 -0.03141
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0238_Energy_12.757_Density_1.5105 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.3711
_cell_length_b                   8.7104
_cell_length_c                   13.2918
_cell_angle_alpha                90
_cell_angle_beta                 108.280
_cell_angle_gamma                90
_cell_volume                     1140.14
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.07652 0.32382 0.41848
O1 O -0.17448 -0.40523 0.31778
O2 O 0.01837 -0.28271 0.35215
N1 N 0.02668 0.01323 0.36985
H1 H 0.0693 -0.09427 0.37047
N2 N 0.36556 -0.14008 0.40485
N3 N -0.10942 -0.28321 0.33049
C1 C 0.11515 0.13359 0.40294
C2 C 0.32906 0.25407 0.46704
H2 H 0.43927 0.25871 0.49549
C3 C 0.25615 0.11561 0.43075
C4 C 0.24697 0.377 0.46543
C5 C -0.11201 0.00577 0.33938
C6 C -0.18025 -0.13974 0.32086
C7 C -0.3222 -0.14802 0.29341
H3 H -0.36759 -0.26144 0.28193
C8 C -0.39969 -0.01679 0.28293
H4 H -0.50932 -0.0246 0.26416
C9 C -0.33447 0.12622 0.29819
H5 H -0.39345 0.23146 0.28753
C10 C -0.19489 0.1375 0.32515
H6 H -0.1496 0.2509 0.33211
C11 C 0.28706 0.53851 0.49618
H7 H 0.22546 0.5894 0.54104
H8 H 0.27678 0.61181 0.42713
H9 H 0.39377 0.54111 0.54582
C12 C 0.31697 -0.02421 0.41867
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0239_Energy_12.860_Density_1.4897 New: Pbcn
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_Int_Tables_number      60
_space_group_name_Hall           '-P 2n 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2+y,1/2-z
7 1/2-x,1/2+y,z
8 x,-y,1/2+z
_cell_length_a                   13.0626
_cell_length_b                   19.4127
_cell_length_c                   9.1179
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2312.12
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.38674 0.28602 0.10502
O1 O 0.39275 0.16288 0.80361
O2 O 0.37025 0.25956 0.68543
N1 N 0.35487 0.2609 0.40299
H1 H 0.35416 0.28295 0.5063
N2 N 0.31018 0.42978 0.55572
N3 N 0.3808 0.19476 0.68687
C1 C 0.36019 0.30532 0.28654
C2 C 0.36803 0.41411 0.17188
H2 H 0.3629 0.46987 0.1638
C3 C 0.35105 0.37669 0.30402
C4 C 0.38898 0.37283 0.05465
C5 C 0.36426 0.19084 0.41146
C6 C 0.37812 0.15768 0.55054
C7 C 0.38937 0.086 0.55918
H3 H 0.40018 0.06406 0.66749
C8 C 0.38567 0.04554 0.43489
H4 H 0.39299 -0.01013 0.44308
C9 C 0.36959 0.07729 0.29874
H5 H 0.3617 0.04661 0.19982
C10 C 0.3596 0.14791 0.28702
H6 H 0.34368 0.16996 0.18002
C11 C 0.41231 0.39379 -0.0986
H7 H 0.35616 0.37425 -0.17738
H8 H 0.48776 0.37515 -0.13293
H9 H 0.41265 0.45011 -0.105
C12 C 0.32868 0.40653 0.44052
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0240_Energy_12.886_Density_1.5230 New: I2/a
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-I 2ya'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,-z
3 1/2+x,1/2+y,1/2+z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,-y,z
7 1/2-x,1/2-y,1/2-z
8 x,1/2-y,1/2+z
_cell_length_a                   11.5450
_cell_length_b                   8.8158
_cell_length_c                   22.2966
_cell_angle_alpha                90
_cell_angle_beta                 94.729
_cell_angle_gamma                90
_cell_volume                     2261.59
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.32546 0.30539 0.115
O1 O 0.52401 -0.40496 0.18754
O2 O 0.37599 -0.297 0.13696
N1 N 0.37168 -0.00398 0.12051
H1 H 0.33955 -0.11204 0.11276
N2 N 0.10966 -0.15562 0.02368
N3 N 0.4727 -0.28934 0.16779
C1 C 0.30246 0.11439 0.09954
C2 C 0.1379 0.23567 0.05148
H2 H 0.05475 0.24121 0.02483
C3 C 0.19702 0.09589 0.0646
C4 C 0.19585 0.35908 0.07541
C5 C 0.47493 -0.00479 0.1555
C6 C 0.52372 -0.1428 0.18032
C7 C 0.627 -0.1411 0.21807
H3 H 0.65692 -0.24865 0.23708
C8 C 0.68717 -0.00823 0.23057
H4 H 0.76711 -0.00903 0.26006
C9 C 0.64392 0.12634 0.20381
H5 H 0.69204 0.23195 0.21024
C10 C 0.54058 0.12832 0.16798
H6 H 0.51246 0.23455 0.14705
C11 C 0.16113 0.5212 0.07081
H7 H 0.14969 0.5702 0.11516
H8 H 0.22551 0.59098 0.05018
H9 H 0.07843 0.53128 0.04337
C12 C 0.15121 -0.04353 0.04327
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0241_Energy_12.943_Density_1.4628 New: P2/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n'
_symmetry_Int_Tables_number      13
_space_group_name_Hall           '-P 2yac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 1/2+x,-y,1/2+z
_cell_length_a                   7.3624
_cell_length_b                   12.1199
_cell_length_c                   13.2090
_cell_angle_alpha                90
_cell_angle_beta                 92.730
_cell_angle_gamma                90
_cell_volume                     1177.32
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.04186 0.07076 0.13293
O1 O -0.04459 0.60545 0.28596
O2 O -0.10646 0.43754 0.33246
N1 N -0.0064 0.27157 0.22939
H1 H -0.06242 0.31099 0.29023
N2 N -0.0999 0.1894 0.48935
N3 N -0.03761 0.50454 0.2716
C1 C 0.00029 0.15871 0.23229
C2 C -0.02784 -0.0192 0.30245
H2 H -0.04733 -0.07985 0.36154
C3 C -0.03629 0.09714 0.31884
C4 C 0.01365 -0.0469 0.20616
C5 C 0.06737 0.3469 0.16547
C6 C 0.05168 0.46249 0.18558
C7 C 0.13175 0.54057 0.1233
H3 H 0.11794 0.62703 0.14227
C8 C 0.22787 0.50809 0.04151
H4 H 0.29096 0.56903 -0.00559
C9 C 0.24448 0.39529 0.02053
H5 H 0.32195 0.36883 -0.04335
C10 C 0.16576 0.31685 0.08081
H6 H 0.18559 0.23014 0.06398
C11 C 0.03436 -0.15849 0.16119
H7 H -0.07855 -0.17784 0.10663
H8 H 0.16114 -0.16654 0.12121
H9 H 0.0329 -0.22038 0.2215
C12 C -0.07184 0.1469 0.41214
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0242_Energy_13.071_Density_1.5117 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.7967
_cell_length_b                   22.7518
_cell_length_c                   4.6718
_cell_angle_alpha                90
_cell_angle_beta                 96.916
_cell_angle_gamma                90
_cell_volume                     1139.25
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.12465 0.19258 1.05515
O1 O 0.63019 0.20245 0.43195
O2 O 0.42772 0.21109 0.39101
N1 N 0.29793 0.15292 0.72387
H1 H 0.30699 0.18628 0.57942
N2 N 0.16439 0.00848 0.4666
N3 N 0.52792 0.18818 0.50393
C1 C 0.18592 0.14261 0.83223
C2 C 7e-05 0.09815 0.93884
H2 H -0.07082 0.06408 0.92697
C3 C 0.10812 0.09393 0.7904
C4 C -0.00512 0.1496 1.09001
C5 C 0.40973 0.12771 0.8289
C6 C 0.52304 0.14365 0.7217
C7 C 0.63558 0.11594 0.82465
H3 H 0.71875 0.12888 0.7313
C8 C 0.6393 0.07364 1.03677
H4 H 0.72591 0.05163 1.1157
C9 C 0.52914 0.05927 1.1519
H5 H 0.532 0.02674 1.32303
C10 C 0.41675 0.08519 1.04983
H6 H 0.33216 0.07311 1.14063
C11 C -0.10356 0.17118 1.26254
H7 H -0.16667 0.20278 1.14182
H8 H -0.0631 0.19272 1.4622
H9 H -0.16058 0.13441 1.32142
C12 C 0.13716 0.04658 0.61407
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0243_Energy_13.138_Density_1.5270 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   10.6918
_cell_length_b                   7.1618
_cell_length_c                   15.6597
_cell_angle_alpha                90
_cell_angle_beta                 109.849
_cell_angle_gamma                90
_cell_volume                     1127.87
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.71647 0.13302 0.10762
O1 O 0.89983 0.24617 0.55504
O2 O 0.99077 0.18555 0.45245
N1 N 0.8471 0.08583 0.29136
H1 H 0.93668 0.10422 0.3432
N2 N 1.19422 -0.03015 0.29826
N3 N 0.8904 0.19168 0.47804
C1 C 0.84985 0.08277 0.20448
C2 C 0.94405 0.09188 0.0892
H2 H 1.02347 0.08701 0.06082
C3 C 0.96616 0.06189 0.18336
C4 C 0.81477 0.12864 0.03891
C5 C 0.74209 0.09155 0.32291
C6 C 0.76321 0.13652 0.41588
C7 C 0.6581 0.13116 0.45045
H3 H 0.68117 0.162 0.52215
C8 C 0.5314 0.08542 0.39473
H4 H 0.44981 0.07823 0.42108
C9 C 0.50801 0.04752 0.30277
H5 H 0.40769 0.01285 0.25898
C10 C 0.6104 0.05077 0.26763
H6 H 0.58909 0.01517 0.1967
C11 C 0.75417 0.16086 -0.06057
H7 H 0.71637 0.30354 -0.07616
H8 H 0.67121 0.06457 -0.09122
H9 H 0.82836 0.13947 -0.09354
C12 C 1.09065 0.01341 0.2469
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0244_Energy_13.165_Density_1.4828 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   9.2057
_cell_length_b                   15.2772
_cell_length_c                   8.2663
_cell_angle_alpha                90
_cell_angle_beta                 92.531
_cell_angle_gamma                90
_cell_volume                     1161.42
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.2506 0.14319 0.02202
O1 O 0.66735 0.44647 0.42713
O2 O 0.49729 0.43982 0.23481
N1 N 0.39543 0.29052 0.13921
H1 H 0.40115 0.35819 0.14019
N2 N 0.19861 0.47095 -0.06103
N3 N 0.58886 0.40347 0.33091
C1 C 0.28742 0.25348 0.04314
C2 C 0.08613 0.24881 -0.1428
H2 H 0.00267 0.27537 -0.22579
C3 C 0.18856 0.3025 -0.05374
C4 C 0.10487 0.16131 -0.11535
C5 C 0.50349 0.25428 0.23707
C6 C 0.60143 0.30956 0.32991
C7 C 0.71477 0.27385 0.42789
H3 H 0.78539 0.31895 0.49542
C8 C 0.73407 0.18447 0.43791
H4 H 0.82192 0.1564 0.5131
C9 C 0.6373 0.12944 0.3509
H5 H 0.64936 0.05894 0.36023
C10 C 0.52524 0.16327 0.25312
H6 H 0.4547 0.11701 0.18834
C11 C 0.02214 0.08545 -0.18573
H7 H 0.09426 0.03509 -0.2323
H8 H -0.04705 0.05426 -0.09747
H9 H -0.04957 0.10691 -0.28703
C12 C 0.1928 0.39455 -0.05971
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0245_Energy_13.275_Density_1.5030 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   6.8943
_cell_length_b                   8.8013
_cell_length_c                   19.1578
_cell_angle_alpha                90
_cell_angle_beta                 99.711
_cell_angle_gamma                90
_cell_volume                     1145.82
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.79454 0.29788 -0.0312
O1 O 0.72288 -0.41949 0.09968
O2 O 0.68755 -0.2993 -0.0015
N1 N 0.74049 -0.00964 -0.00596
H1 H 0.70964 -0.11638 -0.02784
N2 N 0.6165 -0.16514 -0.1874
N3 N 0.72578 -0.30018 0.06541
C1 C 0.74542 0.10894 -0.05207
C2 C 0.7248 0.22921 -0.16308
H2 H 0.71063 0.23627 -0.22029
C3 C 0.7085 0.09083 -0.12581
C4 C 0.77131 0.3514 -0.11967
C5 C 0.7768 -0.01634 0.06661
C6 C 0.77302 -0.15907 0.10239
C7 C 0.81733 -0.16737 0.17642
H3 H 0.81973 -0.27866 0.20084
C8 C 0.86125 -0.03831 0.21691
H4 H 0.89665 -0.04684 0.27423
C9 C 0.86013 0.10239 0.18268
H5 H 0.89164 0.206 0.21346
C10 C 0.81922 0.11334 0.10971
H6 H 0.81697 0.22524 0.08589
C11 C 0.80354 0.5119 -0.13897
H7 H 0.69473 0.58832 -0.12235
H8 H 0.95008 0.5522 -0.11465
H9 H 0.7918 0.52019 -0.1965
C12 C 0.65943 -0.04931 -0.15921
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0246_Energy_13.354_Density_1.5164 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   4.8307
_cell_length_b                   19.2862
_cell_length_c                   24.3812
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2271.5
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.24268 0.07067 0.20017
O1 O 0.67554 0.31918 0.19453
O2 O 0.5076 0.21781 0.21639
N1 N 0.13036 0.15919 0.15723
H1 H 0.23618 0.1642 0.19359
N2 N 0.24744 0.07479 0.01619
N3 N 0.5199 0.26949 0.18517
C1 C -0.03314 0.10165 0.14823
C2 C -0.24564 0.00282 0.11007
H2 H -0.29204 -0.03443 0.07786
C3 C -0.05655 0.05917 0.10216
C4 C -0.35916 0.00104 0.1615
C5 C 0.15438 0.21687 0.12447
C6 C 0.34715 0.27074 0.13685
C7 C 0.3733 0.32867 0.1025
H3 H 0.52728 0.36731 0.11325
C8 C 0.20487 0.33649 0.05723
H4 H 0.22212 0.38202 0.03126
C9 C 0.00575 0.28551 0.04601
H5 H -0.13509 0.29238 0.01165
C10 C -0.01649 0.22677 0.07821
H6 H -0.17238 0.18793 0.06879
C11 C -0.55908 -0.04967 0.18514
H7 H -0.49714 -0.0673 0.22607
H8 H -0.76835 -0.02769 0.18821
H9 H -0.56902 -0.09539 0.15879
C12 C 0.10794 0.06771 0.05486
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0247_Energy_13.409_Density_1.4897 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   7.9054
_cell_length_b                   9.0253
_cell_length_c                   16.5478
_cell_angle_alpha                90
_cell_angle_beta                 101.718
_cell_angle_gamma                90
_cell_volume                     1156.06
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.30728 0.25321 -0.02655
O1 O 0.12875 -0.44443 0.09374
O2 O 0.21329 -0.33254 -0.00827
N1 N 0.25195 -0.04802 -0.00751
H1 H 0.257 -0.1535 -0.03145
N2 N 0.39607 -0.20788 -0.18958
N3 N 0.16259 -0.32934 0.05939
C1 C 0.3051 0.06657 -0.05059
C2 C 0.40939 0.18193 -0.15888
H2 H 0.4603 0.1881 -0.21512
C3 C 0.36462 0.04642 -0.12401
C4 C 0.38596 0.30379 -0.11354
C5 C 0.19107 -0.05068 0.06428
C6 C 0.14509 -0.18801 0.09744
C7 C 0.08222 -0.19134 0.17067
H3 H 0.05175 -0.29915 0.19266
C8 C 0.06149 -0.06285 0.21271
H4 H 0.01233 -0.0666 0.26948
C9 C 0.1078 0.07211 0.18152
H5 H 0.0969 0.17513 0.21413
C10 C 0.17083 0.07825 0.10958
H6 H 0.20601 0.18572 0.0888
C11 C 0.42171 0.46193 -0.12893
H7 H 0.30966 0.53295 -0.12868
H8 H 0.52832 0.50589 -0.08202
H9 H 0.45774 0.47247 -0.18907
C12 C 0.38028 -0.09297 -0.15946
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0248_Energy_13.426_Density_1.4532 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   8.2382
_cell_length_b                   8.0507
_cell_length_c                   17.8691
_cell_angle_alpha                90
_cell_angle_beta                 90.156
_cell_angle_gamma                90
_cell_volume                     1185.13
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.60592 0.144 0.11679
O1 O -0.01913 -0.34537 0.20727
O2 O 0.20505 -0.30553 0.14511
N1 N 0.30853 -0.00542 0.1199
H1 H 0.32049 -0.1313 0.11321
N2 N 0.11171 0.17141 -0.05208
N3 N 0.08746 -0.25108 0.18241
C1 C 0.41276 0.10456 0.0839
C2 C 0.51923 0.29268 -0.00348
H2 H 0.51926 0.37149 -0.05284
C3 C 0.3838 0.1938 0.0187
C4 C 0.64961 0.27888 0.0442
C5 C 0.18139 0.0417 0.1642
C6 C 0.0742 -0.0765 0.19704
C7 C -0.05337 -0.02488 0.24354
H3 H -0.13215 -0.11984 0.26659
C8 C -0.07762 0.14119 0.25875
H4 H -0.17735 0.17942 0.29461
C9 C 0.0249 0.25909 0.22537
H5 H 0.00643 0.39121 0.23474
C10 C 0.15046 0.21094 0.17912
H6 H 0.22806 0.30468 0.15385
C11 C 0.80994 0.36427 0.03999
H7 H 0.90994 0.27453 0.03922
H8 H 0.82961 0.44838 0.08756
H9 H 0.8169 0.43651 -0.0118
C12 C 0.23519 0.18229 -0.02047
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0249_Energy_13.530_Density_1.4773 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.6561
_cell_length_b                   12.1219
_cell_length_c                   14.8322
_cell_angle_alpha                90
_cell_angle_beta                 108.267
_cell_angle_gamma                90
_cell_volume                     2331.56
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.35927 0.48824 0.15555
O1 O 0.37534 -0.04602 0.30655
O2 O 0.38094 0.12232 0.35996
N1 N 0.37224 0.28784 0.24989
H1 H 0.37617 0.24909 0.31326
N2 N 0.40983 0.3666 0.49397
N3 N 0.37615 0.05513 0.29356
C1 C 0.37111 0.4008 0.25029
C2 C 0.37607 0.57817 0.3162
H2 H 0.3839 0.6384 0.37216
C3 C 0.37978 0.4621 0.3326
C4 C 0.3654 0.60593 0.22439
C5 C 0.37278 0.21214 0.18142
C6 C 0.37335 0.09649 0.20195
C7 C 0.37316 0.01761 0.13272
H3 H 0.37388 -0.0687 0.152
C8 C 0.37423 0.04909 0.04366
H4 H 0.37594 -0.01224 -0.00926
C9 C 0.37534 0.16184 0.02314
H5 H 0.37827 0.18708 -0.04636
C10 C 0.37415 0.24126 0.08974
H6 H 0.37575 0.32765 0.07104
C11 C 0.35938 0.71773 0.18166
H7 H 0.29027 0.72706 0.11967
H8 H 0.42586 0.73388 0.15704
H9 H 0.35728 0.77967 0.23473
C12 C 0.3954 0.41161 0.42125
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0250_Energy_13.567_Density_1.5071 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   8.6650
_cell_length_b                   9.3967
_cell_length_c                   14.0374
_cell_angle_alpha                90
_cell_angle_beta                 91.171
_cell_angle_gamma                90
_cell_volume                     1142.72
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.03165 0.11118 0.32296
O1 O 0.50305 -0.24942 0.5939
O2 O 0.40069 -0.03776 0.58114
N1 N 0.20181 0.01781 0.4467
H1 H 0.27095 0.04177 0.50551
N2 N 0.28313 0.34441 0.59051
N3 N 0.41441 -0.16483 0.55234
C1 C 0.10547 0.1233 0.41385
C2 C -0.0095 0.35024 0.40922
H2 H -0.02869 0.45984 0.4298
C3 C 0.10347 0.2603 0.45341
C4 C -0.09226 0.28611 0.33755
C5 C 0.22283 -0.12011 0.41827
C6 C 0.32666 -0.21141 0.47046
C7 C 0.34576 -0.35394 0.44361
H3 H 0.42369 -0.41862 0.48651
C8 C 0.26718 -0.40943 0.36579
H4 H 0.2833 -0.52016 0.34613
C9 C 0.1675 -0.32101 0.31262
H5 H 0.106 -0.36137 0.2498
C10 C 0.14587 -0.18039 0.33831
H6 H 0.06821 -0.11576 0.29487
C11 C -0.21631 0.34938 0.27611
H7 H -0.30694 0.27221 0.25816
H8 H -0.17007 0.38853 0.20888
H9 H -0.26745 0.43933 0.31381
C12 C 0.20222 0.30459 0.52844
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0251_Energy_13.784_Density_1.4566 New: Pna21
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
_space_group_name_Hall           'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a                   9.9891
_cell_length_b                   14.1780
_cell_length_c                   8.3482
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1182.32
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.01569 0.32471 0.50495
O1 O 0.4398 0.01873 0.15342
O2 O 0.25575 0.01589 0.29514
N1 N 0.12626 0.17064 0.34772
H1 H 0.13748 0.0982 0.34987
N2 N -0.08903 -0.02374 0.45909
N3 N 0.33882 0.05904 0.20755
C1 C 0.03012 0.20828 0.44561
C2 C -0.15154 0.20697 0.62553
H2 H -0.2324 0.17564 0.69417
C3 C -0.06702 0.15327 0.52236
C4 C -0.12195 0.30107 0.62694
C5 C 0.21657 0.21221 0.24663
C6 C 0.31894 0.15692 0.17212
C7 C 0.4101 0.19824 0.06506
H3 H 0.48535 0.15307 0.01134
C8 C 0.40439 0.29321 0.03085
H4 H 0.4761 0.32562 -0.04977
C9 C 0.30569 0.34848 0.10457
H5 H 0.29993 0.42344 0.07807
C10 C 0.21443 0.30933 0.20977
H6 H 0.1383 0.3544 0.26212
C11 C -0.19436 0.37898 0.7094
H7 H -0.12776 0.42266 0.78283
H8 H -0.24234 0.42632 0.62249
H9 H -0.27275 0.35026 0.78672
C12 C -0.08012 0.0562 0.49116
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0252_Energy_13.823_Density_1.5072 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   20.4752
_cell_length_b                   7.1339
_cell_length_c                   15.9893
_cell_angle_alpha                90
_cell_angle_beta                 101.914
_cell_angle_gamma                90
_cell_volume                     2285.21
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.20139 0.10219 0.11819
O1 O 0.33252 -0.00552 0.53262
O2 O 0.2366 0.06777 0.45107
N1 N 0.22966 0.15467 0.29367
H1 H 0.21028 0.14045 0.34813
N2 N 0.06714 0.28452 0.33994
N3 N 0.29953 0.05333 0.464
C1 C 0.18489 0.15943 0.21696
C2 C 0.07898 0.16357 0.12567
H2 H 0.02529 0.18388 0.10924
C3 C 0.11659 0.19008 0.21047
C4 C 0.11722 0.11597 0.06849
C5 C 0.29798 0.14895 0.31224
C6 C 0.33322 0.10464 0.39688
C7 C 0.40319 0.10391 0.41747
H3 H 0.42708 0.07058 0.48295
C8 C 0.43959 0.14451 0.35609
H4 H 0.49377 0.13902 0.37197
C9 C 0.40573 0.18708 0.27279
H5 H 0.43366 0.21949 0.22365
C10 C 0.33679 0.18893 0.25113
H6 H 0.31223 0.22539 0.18629
C11 C 0.095 0.07989 -0.0247
H7 H 0.10472 -0.0647 -0.04186
H8 H 0.12015 0.17322 -0.06259
H9 H 0.04108 0.10407 -0.04315
C12 C 0.08912 0.24103 0.28092
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0253_Energy_13.873_Density_1.4840 New: C2/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   22.7591
_cell_length_b                   8.0478
_cell_length_c                   12.6834
_cell_angle_alpha                90
_cell_angle_beta                 92.417
_cell_angle_gamma                90
_cell_volume                     2321.03
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.08465 0.21824 0.10839
O1 O 0.31904 0.74901 0.12864
O2 O 0.22316 0.75403 0.11369
N1 N 0.16316 0.4826 0.11953
H1 H 0.16835 0.61036 0.11749
N2 N 0.06451 0.84137 0.16274
N3 N 0.27105 0.67479 0.12295
C1 C 0.10667 0.42338 0.11988
C2 C 0.00343 0.43621 0.12391
H2 H -0.03923 0.49522 0.12963
C3 C 0.05741 0.52651 0.12871
C4 C 0.0104 0.26875 0.11377
C5 C 0.21641 0.40295 0.12447
C6 C 0.27001 0.49694 0.12728
C7 C 0.32484 0.41702 0.1345
H3 H 0.36396 0.49372 0.1385
C8 C 0.32855 0.24632 0.13662
H4 H 0.3713 0.18607 0.14154
C9 C 0.27667 0.15222 0.13267
H5 H 0.27882 0.01722 0.13364
C10 C 0.22224 0.2284 0.12747
H6 H 0.18347 0.14995 0.12559
C11 C -0.03593 0.13823 0.11002
H7 H -0.03755 0.0712 0.03465
H8 H -0.02917 0.04629 0.17323
H9 H -0.07871 0.19798 0.11855
C12 C 0.06127 0.69882 0.14594
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0254_Energy_14.219_Density_1.4743 New: P21/n
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   7.0313
_cell_length_b                   7.0854
_cell_length_c                   23.5772
_cell_angle_alpha                90
_cell_angle_beta                 96.000
_cell_angle_gamma                90
_cell_volume                     1168.17
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.89377 0.14634 0.19531
O1 O 0.72098 0.32699 -0.07973
O2 O 0.86701 0.12373 -0.02077
N1 N 0.97346 0.21471 0.08508
H1 H 0.98587 0.12225 0.05213
N2 N 1.50741 0.10274 0.09894
N3 N 0.79267 0.28289 -0.03132
C1 C 1.03852 0.15796 0.13966
C2 C 1.23765 0.02649 0.21608
H2 H 1.36951 -0.0303 0.2376
C3 C 1.21895 0.08686 0.15783
C4 C 1.07589 0.05347 0.24253
C5 C 0.87788 0.37981 0.07064
C6 C 0.79148 0.41725 0.01438
C7 C 0.70292 0.59108 0.00046
H3 H 0.63969 0.612 -0.043
C8 C 0.69684 0.7307 0.04089
H4 H 0.62912 0.8654 0.03002
C9 C 0.78234 0.69692 0.09635
H5 H 0.78187 0.80756 0.12837
C10 C 0.87044 0.52673 0.11078
H6 H 0.94116 0.50615 0.15353
C11 C 1.04541 0.02038 0.30328
H7 H 0.93527 -0.08653 0.30803
H8 H 1.00189 0.14958 0.32403
H9 H 1.17848 -0.02733 0.32709
C12 C 1.37376 0.09118 0.12419
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0255_Energy_14.286_Density_1.4752 New: C2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_Int_Tables_number      5
_space_group_name_Hall           'C 2y'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z
_cell_length_a                   13.0451
_cell_length_b                   8.7889
_cell_length_c                   10.1911
_cell_angle_alpha                90
_cell_angle_beta                 92.347
_cell_angle_gamma                90
_cell_volume                     1167.45
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.38652 1.00672 0.1158
O1 O 0.40242 0.28496 -0.12455
O2 O 0.35823 0.40449 0.0526
N1 N 0.35494 0.69904 0.05931
H1 H 0.34591 0.59185 0.09899
N2 N 0.26881 0.54847 0.3742
N3 N 0.38274 0.4049 -0.06635
C1 C 0.3526 0.81956 0.14474
C2 C 0.33868 0.93865 0.35063
H2 H 0.31965 0.94762 0.45317
C3 C 0.32752 0.802 0.27612
C4 C 0.37051 1.05942 0.27862
C5 C 0.37385 0.69148 -0.07173
C6 C 0.38774 0.54733 -0.1347
C7 C 0.4072 0.53967 -0.26897
H3 H 0.41451 0.42791 -0.31272
C8 C 0.41523 0.67022 -0.34269
H4 H 0.42868 0.66245 -0.44688
C9 C 0.40244 0.81177 -0.28236
H5 H 0.40714 0.916 -0.339
C10 C 0.38124 0.82214 -0.15095
H6 H 0.36799 0.93383 -0.10955
C11 C 0.38782 1.21896 0.32327
H7 H 0.45899 1.26549 0.28623
H8 H 0.32541 1.29473 0.28984
H9 H 0.39187 1.22172 0.43091
C12 C 0.2953 0.66326 0.32879
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0256_Energy_14.402_Density_1.5179 New: Aba2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A b a 2'
_symmetry_Int_Tables_number      41
_space_group_name_Hall           'A 2 -2ac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2-x,y,1/2+z
4 1/2+x,-y,1/2+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/2-x,1/2+y,z
8 1/2+x,1/2-y,z
_cell_length_a                   23.2100
_cell_length_b                   20.5668
_cell_length_c                   4.7535
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2269.11
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.19536 0.44839 0.473
O1 O 0.20192 0.20641 -0.41621
O2 O 0.21422 0.30738 -0.28856
N1 N 0.15322 0.35853 0.11092
H1 H 0.18975 0.35799 -0.01105
N2 N -0.00404 0.4165 0.05652
N3 N 0.18857 0.25379 -0.26964
C1 C 0.14129 0.41138 0.27973
C2 C 0.09403 0.49553 0.52447
H2 H 0.05768 0.5247 0.59294
C3 C 0.08911 0.44303 0.32804
C4 C 0.14901 0.50568 0.61785
C5 C 0.12538 0.29932 0.11362
C6 C 0.14162 0.24797 -0.0721
C7 C 0.11184 0.18875 -0.0723
H3 H 0.12514 0.15194 -0.2222
C8 C 0.06702 0.17803 0.11197
H4 H 0.04385 0.13229 0.11164
C9 C 0.05243 0.22665 0.30519
H5 H 0.01868 0.21765 0.45888
C10 C 0.08047 0.28596 0.30481
H6 H 0.06846 0.3228 0.45761
C11 C 0.17052 0.55696 0.8135
H7 H 0.19836 0.59246 0.70714
H8 H 0.19511 0.53622 0.98914
H9 H 0.1337 0.58343 0.9004
C12 C 0.03813 0.42794 0.18072
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0257_Energy_14.524_Density_1.5211 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   6.5792
_cell_length_b                   16.4818
_cell_length_c                   20.8820
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2264.38
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.30338 0.02193 0.10194
O1 O 0.1859 0.38992 -0.02968
O2 O 0.14735 0.33229 0.06389
N1 N 0.16075 0.17615 0.07434
H1 H 0.14421 0.234 0.09255
N2 N -0.05302 0.23987 0.23414
N3 N 0.16407 0.32819 0.00375
C1 C 0.18476 0.1137 0.11733
C2 C 0.19001 0.04877 0.21751
H2 H 0.16234 0.04256 0.26853
C3 C 0.13113 0.11888 0.18202
C4 C 0.28237 -0.00941 0.18107
C5 C 0.15963 0.17551 0.00867
C6 C 0.15756 0.25 -0.02672
C7 C 0.15068 0.24975 -0.09386
H3 H 0.1484 0.30777 -0.11844
C8 C 0.14599 0.17784 -0.12746
H4 H 0.13968 0.1798 -0.17936
C9 C 0.15079 0.10442 -0.09356
H5 H 0.14674 0.04683 -0.11912
C10 C 0.15833 0.10309 -0.02742
H6 H 0.15878 0.04487 -0.00311
C11 C 0.35814 -0.09045 0.2015
H7 H 0.49364 -0.10925 0.17506
H8 H 0.24391 -0.13826 0.19504
H9 H 0.39732 -0.08829 0.25239
C12 C 0.03145 0.18575 0.20983
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0258_Energy_14.938_Density_1.4615 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   4.5939
_cell_length_b                   21.9810
_cell_length_c                   23.3389
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2356.73
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.44382 0.04477 0.19109
O1 O 1.25327 0.28945 0.20258
O2 O 1.20333 0.19134 0.21189
N1 N 0.81593 0.13274 0.15438
H1 H 0.9551 0.1362 0.18872
N2 N 1.01746 0.07697 0.00862
N3 N 1.13355 0.24116 0.18921
C1 C 0.67454 0.07874 0.1421
C2 C 0.50889 -0.00921 0.09471
H2 H 0.49275 -0.04158 0.05971
C3 C 0.68654 0.04416 0.09229
C4 C 0.36514 -0.01563 0.14577
C5 C 0.76191 0.18773 0.12853
C6 C 0.91103 0.24155 0.1456
C7 C 0.85027 0.29757 0.11956
H3 H 0.97076 0.33702 0.13431
C8 C 0.64506 0.30187 0.07659
H4 H 0.60199 0.3451 0.05559
C9 C 0.49537 0.24919 0.05972
H5 H 0.33058 0.25195 0.02636
C10 C 0.55224 0.19345 0.08472
H6 H 0.43088 0.15343 0.07129
C11 C 0.16767 -0.0655 0.16496
H7 H 0.26646 -0.09375 0.19854
H8 H -0.03853 -0.04771 0.1818
H9 H 0.11594 -0.09522 0.12873
C12 C 0.86559 0.06149 0.04591
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0259_Energy_15.242_Density_1.4934 New: Ic
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I c'
_symmetry_Int_Tables_number      9
_space_group_name_Hall           'I -2yc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a                   6.8037
_cell_length_b                   16.6052
_cell_length_c                   10.2901
_cell_angle_alpha                90
_cell_angle_beta                 97.275
_cell_angle_gamma                90
_cell_volume                     1153.18
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.01348 0.10299 1.00036
O1 O -0.04824 0.50392 0.9426
O2 O 0.04023 0.41543 1.09632
N1 N 0.08345 0.26627 1.03708
H1 H 0.08451 0.31366 1.10245
N2 N 0.23932 0.28344 1.38768
N3 N 0.00381 0.43459 0.97681
C1 C 0.08504 0.18971 1.08701
C2 C 0.09687 0.08888 1.24885
H2 H 0.12387 0.06429 1.34714
C3 C 0.1273 0.17183 1.22044
C4 C 0.0355 0.04367 1.1405
C5 C 0.06156 0.29214 0.90947
C6 C 0.02274 0.37506 0.87822
C7 C 0.00098 0.40176 0.74766
H3 H -0.02382 0.46555 0.72837
C8 C 0.01468 0.34817 0.64667
H4 H 0.00098 0.36935 0.54617
C9 C 0.05275 0.26682 0.67574
H5 H 0.06603 0.22484 0.59635
C10 C 0.0765 0.23971 0.80361
H6 H 0.11448 0.17705 0.82274
C11 C -0.00707 -0.04427 1.1277
H7 H -0.13245 -0.05754 1.0529
H8 H 0.12203 -0.07772 1.10209
H9 H -0.04457 -0.06775 1.22084
C12 C 0.18807 0.23189 1.31383
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0260_Energy_15.817_Density_1.4635 New: P21/c
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.2983
_cell_length_b                   8.5713
_cell_length_c                   13.4135
_cell_angle_alpha                90
_cell_angle_beta                 96.350
_cell_angle_gamma                90
_cell_volume                     1176.74
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.096 0.69289 0.10574
O1 O -0.14973 1.43065 0.12499
O2 O 0.03538 1.30659 0.1578
N1 N 0.0444 1.00674 0.13951
H1 H 0.08424 1.11583 0.15563
N2 N 0.37324 1.15684 0.23362
N3 N -0.08731 1.30675 0.13617
C1 C 0.13069 0.88524 0.13798
C2 C 0.33711 0.76297 0.15282
H2 H 0.4422 0.75398 0.17195
C3 C 0.26549 0.90317 0.16333
C4 C 0.26011 0.639 0.1215
C5 C -0.08915 1.01336 0.12346
C6 C -0.15525 1.16083 0.12312
C7 C -0.2921 1.16888 0.10853
H3 H -0.33706 1.28316 0.11035
C8 C -0.36611 1.03535 0.09312
H4 H -0.47193 1.04301 0.08387
C9 C -0.30295 0.89078 0.09116
H5 H -0.3598 0.78406 0.08012
C10 C -0.16827 0.87969 0.10622
H6 H -0.1241 0.76461 0.10795
C11 C 0.30107 0.47554 0.1046
H7 H 0.25809 0.43115 0.03163
H8 H 0.27305 0.3965 0.16265
H9 H 0.40778 0.47154 0.10716
C12 C 0.32337 1.04267 0.20083
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0261_Energy_16.133_Density_1.4717 New: Pbca
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a                   4.6935
_cell_length_b                   20.9208
_cell_length_c                   23.8355
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2340.45
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.36649 0.32647 0.19692
O1 O 1.1884 0.57396 0.20063
O2 O 1.12678 0.4714 0.21125
N1 N 0.74637 0.41082 0.15382
H1 H 0.88562 0.4141 0.18701
N2 N 0.89326 0.33504 0.01123
N3 N 1.06842 0.52351 0.18758
C1 C 0.58921 0.35566 0.14523
C2 C 0.39637 0.26184 0.10601
H2 H 0.36574 0.22571 0.07376
C3 C 0.58182 0.31554 0.09875
C4 C 0.26665 0.26056 0.15753
C5 C 0.69838 0.46875 0.12838
C6 C 0.85717 0.52416 0.14358
C7 C 0.81516 0.58221 0.11554
H3 H 0.94718 0.62244 0.12774
C8 C 0.61255 0.58763 0.07385
H4 H 0.58428 0.63247 0.0516
C9 C 0.44478 0.53432 0.06051
H5 H 0.27821 0.53873 0.02905
C10 C 0.48834 0.47606 0.0866
H6 H 0.35794 0.43499 0.07543
C11 C 0.06373 0.21265 0.18089
H7 H 0.13487 0.19392 0.22151
H8 H -0.14956 0.23325 0.18662
H9 H 0.0454 0.17196 0.15237
C12 C 0.75119 0.32626 0.05066
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0262_Energy_16.592_Density_1.4632 New: Pna21
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
_space_group_name_Hall           'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a                   12.0020
_cell_length_b                   13.7755
_cell_length_c                   7.1191
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1177.03
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.16307 -0.0451 0.95961
O1 O -0.36368 0.08386 1.07709
O2 O -0.20801 0.15203 0.98879
N1 N -0.0401 0.04601 0.90274
H1 H -0.08064 0.11157 0.92098
N2 N 0.02788 0.28671 0.76054
N3 N -0.26899 0.0777 1.00877
C1 C 0.074 0.04811 0.89661
C2 C 0.25101 0.12165 0.89526
H2 H 0.31104 0.17977 0.87792
C3 C 0.13435 0.13327 0.86373
C4 C 0.28015 0.02994 0.94853
C5 C -0.11334 -0.03014 0.90139
C6 C -0.22741 -0.01535 0.95188
C7 C -0.30307 -0.09296 0.95195
H3 H -0.388 -0.07907 0.99661
C8 C -0.26946 -0.18423 0.89615
H4 H -0.32905 -0.24355 0.89313
C9 C -0.15847 -0.19938 0.84171
H5 H -0.13246 -0.27023 0.79031
C10 C -0.08181 -0.12455 0.84702
H6 H 0.00324 -0.13739 0.80076
C11 C 0.39278 -0.00864 0.99337
H7 H 0.39897 -0.03524 1.13831
H8 H 0.41549 -0.06906 0.90065
H9 H 0.45421 0.04918 0.97399
C12 C 0.07946 0.21907 0.80809
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0263_Energy_16.748_Density_1.4419 New: C2221
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'
_symmetry_Int_Tables_number      20
_space_group_name_Hall           'C 2n 2'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 x,-y,-z
4 -x,y,1/2-z
5 1/2+x,1/2+y,z
6 1/2-x,1/2-y,1/2+z
7 1/2+x,1/2-y,-z
8 1/2-x,1/2+y,1/2-z
_cell_length_a                   24.6716
_cell_length_b                   7.2117
_cell_length_c                   13.4259
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2388.79
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.03296 0.29421 0.61745
O1 O 0.29394 0.198 0.459
O2 O 0.21105 0.13612 0.41331
N1 N 0.13028 0.24545 0.51696
H1 H 0.149 0.1871 0.45533
N2 N 0.08738 0.1469 0.26173
N3 N 0.24444 0.20759 0.47359
C1 C 0.07481 0.25133 0.51679
C2 C -0.01355 0.21931 0.45147
H2 H -0.04386 0.19323 0.39434
C3 C 0.0434 0.21196 0.43237
C4 C -0.02581 0.26335 0.54771
C5 C 0.16786 0.31832 0.58138
C6 C 0.22449 0.30143 0.56028
C7 C 0.26342 0.38175 0.62309
H3 H 0.30584 0.36754 0.60303
C8 C 0.24798 0.47785 0.70709
H4 H 0.2783 0.53969 0.75512
C9 C 0.19272 0.49338 0.7296
H5 H 0.17987 0.56864 0.79564
C10 C 0.15373 0.41596 0.66844
H6 H 0.11134 0.43562 0.68711
C11 C -0.07976 0.2866 0.59581
H7 H -0.08619 0.1859 0.65613
H8 H -0.08454 0.42647 0.62715
H9 H -0.11185 0.26667 0.54068
C12 C 0.06686 0.17529 0.33878
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0264_Energy_17.512_Density_1.4381 New: Pccn
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_Int_Tables_number      56
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,z
3 1/2+x,-y,1/2-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2+y,-z
7 1/2-x,y,1/2+z
8 x,1/2-y,1/2+z
_cell_length_a                   7.2326
_cell_length_b                   13.6713
_cell_length_c                   24.2231
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2395.16
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.52979 0.37166 0.0344
O1 O 0.43081 0.19423 0.29546
O2 O 0.37646 0.15548 0.20961
N1 N 0.49241 0.26303 0.13067
H1 H 0.43406 0.20083 0.14783
N2 N 0.44176 0.01302 0.08088
N3 N 0.4451 0.21216 0.2455
C1 C 0.50166 0.26771 0.07423
C2 C 0.48518 0.20971 -0.01739
H2 H 0.47464 0.15465 -0.04961
C3 C 0.47779 0.18606 0.04002
C4 C 0.51375 0.30681 -0.02727
C5 C 0.56171 0.32343 0.17087
C6 C 0.53937 0.29884 0.22787
C7 C 0.61289 0.35878 0.26949
H3 H 0.59249 0.33675 0.3121
C8 C 0.70864 0.44275 0.25638
H4 H 0.76479 0.48891 0.2887
C9 C 0.73189 0.46776 0.20066
H5 H 0.80776 0.53351 0.18966
C10 C 0.66055 0.4097 0.15907
H6 H 0.68622 0.4301 0.11646
C11 C 0.53261 0.35886 -0.08096
H7 H 0.40952 0.40298 -0.0903
H8 H 0.65308 0.40775 -0.0816
H9 H 0.54741 0.30563 -0.11438
C12 C 0.45679 0.091 0.06155
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1_555 1_555
S1 C4 1_555 1_555
O1 N3 1_555 1_555
O2 N3 1_555 1_555
N1 H1 1_555 1_555
N1 C1 1_555 1_555
N1 C5 1_555 1_555
N2 C12 1_555 1_555
N3 C6 1_555 1_555
C1 C3 1_555 1_555
C2 H2 1_555 1_555
C2 C3 1_555 1_555
C2 C4 1_555 1_555
C3 C12 1_555 1_555
C4 C11 1_555 1_555
C5 C6 1_555 1_555
C5 C10 1_555 1_555
C6 C7 1_555 1_555
C7 H3 1_555 1_555
C7 C8 1_555 1_555
C8 H4 1_555 1_555
C8 C9 1_555 1_555
C9 H5 1_555 1_555
C9 C10 1_555 1_555
C10 H6 1_555 1_555
C11 H7 1_555 1_555
C11 H8 1_555 1_555
C11 H9 1_555 1_555

#END
