# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Marcus Neumann'
_publ_contact_author_email       MARCUS.NEUMANN@AVMATSIM.EU

_publ_section_title              
;
Can crystal structure prediction guide
experimentalists to a new polymorph of paracetamol?
;
loop_
_publ_author_name
'Marcus Neumann'
'Marc-Antoine Perrin'
#END

# Attachment 'structure_6.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_150
_database_code_depnum_ccdc_archive 'CCDC 716555'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 2_1'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a                   11.628024
_cell_length_b                   8.594619
_cell_length_c                   14.653431
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.309904 0.321287 0.017685
C1_0 C -0.355524 0.451950 -0.026346
C2_0 C -0.199988 0.330320 0.056310
N3_0 N -0.380958 0.188241 0.026342
C4_0 C -0.294425 0.590933 -0.029307
H5_0 H -0.439098 0.445273 -0.059434
C6_0 C -0.139205 0.469721 0.054086
H7_0 H -0.163862 0.230354 0.091121
C8_0 C -0.348656 0.037406 0.029215
H9_0 H -0.467830 0.210189 0.027402
C10_0 C -0.186985 0.602140 0.013365
H11_0 H -0.330105 0.690687 -0.065175
H12_0 H -0.055975 0.478064 0.087618
C13_0 C -0.444315 -0.077867 0.043545
O14_0 O -0.245585 -0.004103 0.020131
O15_0 O -0.127725 0.739872 0.016724
H16_0 H -0.523630 -0.023123 0.067376
H17_0 H -0.463023 -0.137634 -0.020920
H18_0 H -0.416698 -0.165378 0.093277
H19_0 H -0.182179 0.832455 0.014670
H17_1 H -0.228144 0.534303 0.263760
C13_1 C -0.313085 0.578461 0.244998
C8_1 C -0.408728 0.467276 0.267483
H16_1 H -0.327875 0.690551 0.278116
H18_1 H -0.313645 0.597652 0.170797
N3_1 N -0.377296 0.316690 0.275813
O14_1 O -0.511632 0.510740 0.274453
C0_1 C -0.449612 0.184662 0.282329
H9_1 H -0.290647 0.292875 0.275589
C1_1 C -0.406260 0.052857 0.326681
C2_1 C -0.558178 0.177056 0.241039
C4_1 C -0.467922 -0.085777 0.326498
H5_1 H -0.324645 0.059318 0.362890
C6_1 C -0.619645 0.038007 0.240622
H7_1 H -0.592807 0.278287 0.206484
C10_1 C -0.573536 -0.095818 0.280984
H11_1 H -0.435170 -0.185890 0.363679
H12_1 H -0.702023 0.031084 0.205637
O15_1 O -0.632339 -0.233281 0.274712
H19_1 H -0.577818 -0.324954 0.278466

# Attachment 'structure_1.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 732879'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2_1/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a                   6.972356
_cell_length_b                   9.147506
_cell_length_c                   12.811115
_cell_angle_alpha                90.000000
_cell_angle_beta                 66.138012
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.857047 0.851951 -0.062322
C1_0 C -0.752429 0.845074 0.010694
C2_0 C -1.037774 0.767123 -0.037307
N3_0 N -0.795219 0.942442 -0.159675
C4_0 C -0.825060 0.752309 0.104860
H5_0 H -0.615045 0.912019 -0.005656
C6_0 C -1.109853 0.674328 0.056543
H7_0 H -1.122030 0.774459 -0.092500
C8_0 C -0.608823 1.008083 -0.217895
H9_0 H -0.903590 0.951596 -0.194914
C10_0 C -1.002503 0.664873 0.128095
H11_0 H -0.744199 0.750062 0.161841
H12_0 H -1.249011 0.608162 0.073941
C13_0 C -0.594870 1.097408 -0.319409
O14_0 O -0.456579 0.997551 -0.189471
O15_0 O -1.063963 0.572721 0.219888
H16_0 H -0.449727 1.071677 -0.393270
H17_0 H -0.729701 1.080925 -0.341239
H18_0 H -0.585612 1.213665 -0.300833
H19_0 H -1.211855 0.535210 0.242988
#END

# Attachment 'structure_10.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 732880'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 2_1'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a                   17.373645
_cell_length_b                   7.198512
_cell_length_c                   11.622952
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.334849 0.517107 0.902986
C1_0 C 0.333227 0.439631 1.013607
C2_0 C 0.266002 0.580583 0.854323
N3_0 N 0.401164 0.530861 0.833134
C4_0 C 0.263591 0.421799 1.072285
H5_0 H 0.386283 0.391952 1.052858
C6_0 C 0.196923 0.565277 0.913374
H7_0 H 0.266839 0.644987 0.769620
C8_0 C 0.476282 0.525211 0.862915
H9_0 H 0.390074 0.539841 0.746561
C10_0 C 0.194771 0.483739 1.022726
H11_0 H 0.262292 0.357958 1.157106
H12_0 H 0.144541 0.621137 0.875939
C13_0 C 0.531564 0.547063 0.763949
O14_0 O 0.498410 0.503079 0.964976
O15_0 O 0.127556 0.467989 1.083107
H16_0 H 0.579006 0.637730 0.790204
H17_0 H 0.555091 0.410445 0.740875
H18_0 H 0.503826 0.604322 0.687323
H19_0 H 0.081778 0.483526 1.030347
H11_1 H 0.255975 0.147385 0.906883
C4_1 C 0.259374 0.082071 0.822621
C1_1 C 0.329466 0.076720 0.764309
C10_1 C 0.192875 0.007003 0.773114
C0_1 C 0.333590 -0.000732 0.653877
H5_1 H 0.380555 0.136465 0.803004
C6_1 C 0.197713 -0.076396 0.664722
O15_1 O 0.124702 0.014620 0.832365
C2_1 C 0.267000 -0.077390 0.605383
N3_1 N 0.400322 -0.002308 0.584427
H12_1 H 0.147570 -0.142866 0.627219
H19_1 H 0.079693 -0.012957 0.779625
H7_1 H 0.269510 -0.140825 0.520572
C8_1 C 0.474998 0.016964 0.614135
H9_1 H 0.390019 -0.014851 0.497771
C13_1 C 0.530722 0.008092 0.514926
O14_1 O 0.496997 0.041165 0.716179
H16_1 H 0.553732 0.147766 0.498890
H17_1 H 0.579033 -0.082441 0.537441
H18_1 H 0.504571 -0.042081 0.435368
#END

# Attachment 'structure_100.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 732881'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a                   15.059093
_cell_length_b                   8.680836
_cell_length_c                   11.602782
_cell_angle_alpha                90.000000
_cell_angle_beta                 78.023086
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.638453 0.325291 -0.207159
C1_0 C -0.674534 0.459731 -0.245505
C2_0 C -0.601213 0.331031 -0.106258
N3_0 N -0.636919 0.192866 -0.278668
C4_0 C -0.670762 0.598510 -0.187281
H5_0 H -0.706689 0.455229 -0.321227
C6_0 C -0.596964 0.470512 -0.048255
H7_0 H -0.573388 0.227561 -0.075172
C8_0 C -0.640695 0.042829 -0.247394
H9_0 H -0.635207 0.215347 -0.366041
C10_0 C -0.629862 0.606105 -0.089608
H11_0 H -0.701450 0.700932 -0.215866
H12_0 H -0.567105 0.474761 0.029380
C13_0 C -0.635140 -0.068030 -0.348545
O14_0 O -0.649720 -0.001134 -0.142427
O15_0 O -0.622769 0.742534 -0.032965
H16_0 H -0.702523 -0.118113 -0.345483
H17_0 H -0.613289 -0.012878 -0.434401
H18_0 H -0.588051 -0.161154 -0.339659
H19_0 H -0.636715 0.832618 -0.081840
H17_1 H -0.807129 0.120405 -0.053534
C13_1 C -0.876306 0.073957 -0.028260
C8_1 C -0.879795 -0.036825 0.072522
H16_1 H -0.923201 0.169621 -0.000225
H18_1 H -0.892829 0.020088 -0.106283
N3_1 N -0.883456 -0.187147 0.043071
O14_1 O -0.877712 0.007102 0.175052
C0_1 C -0.883428 -0.319841 0.113929
H9_1 H -0.881822 -0.210103 -0.044216
C1_1 C -0.847246 -0.454337 0.056079
C2_1 C -0.920880 -0.325818 0.234914
C4_1 C -0.848441 -0.592090 0.116942
H5_1 H -0.816314 -0.450665 -0.037293
C6_1 C -0.923556 -0.465080 0.295528
H7_1 H -0.949601 -0.222708 0.280986
C10_1 C -0.888084 -0.599662 0.236995
H11_1 H -0.817045 -0.693725 0.071397
H12_1 H -0.954760 -0.469739 0.388819
O15_1 O -0.891265 -0.735480 0.297751
H19_1 H -0.884047 -0.826369 0.241901
#END

# Attachment 'structure_101.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 732882'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 2_1'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a                   11.614972
_cell_length_b                   8.650145
_cell_length_c                   14.766694
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.439378 0.076469 0.471570
C1_0 C -0.329101 0.084122 0.433512
C2_0 C -0.485875 0.208839 0.511812
N3_0 N -0.509682 -0.056838 0.467166
C4_0 C -0.269316 0.223414 0.432132
H5_0 H -0.291661 -0.018811 0.403689
C6_0 C -0.425764 0.347773 0.511064
H7_0 H -0.569346 0.203389 0.545085
C8_0 C -0.477238 -0.206604 0.465092
H9_0 H -0.596799 -0.035850 0.466753
C10_0 C -0.318142 0.357503 0.468725
H11_0 H -0.184735 0.230182 0.400762
H12_0 H -0.462389 0.448748 0.544079
C13_0 C -0.574602 -0.321045 0.459404
O14_0 O -0.373687 -0.248226 0.469505
O15_0 O -0.258811 0.493894 0.463312
H16_0 H -0.654695 -0.269153 0.435254
H17_0 H -0.549755 -0.417104 0.415351
H18_0 H -0.591828 -0.368094 0.527119
H19_0 H -0.312349 0.586321 0.469085
H17_1 H -0.217030 -0.085558 0.272411
C13_1 C -0.188626 -0.183640 0.231415
C8_1 C -0.285989 -0.297210 0.221299
H16_1 H -0.111794 -0.236069 0.261138
H18_1 H -0.164137 -0.139919 0.164358
N3_1 N -0.253413 -0.446683 0.215398
O14_1 O -0.389412 -0.255165 0.216935
C0_1 C -0.324016 -0.579527 0.210276
H9_1 H -0.166180 -0.467505 0.215335
C1_1 C -0.434557 -0.586551 0.248100
C2_1 C -0.277740 -0.712413 0.170174
C4_1 C -0.494524 -0.725667 0.249680
H5_1 H -0.471889 -0.483410 0.277781
C6_1 C -0.338135 -0.851227 0.171364
H7_1 H -0.194591 -0.706626 0.136310
C10_1 C -0.445748 -0.860335 0.213741
H11_1 H -0.579197 -0.731912 0.280935
H12_1 H -0.302177 -0.952448 0.138215
O15_1 O -0.505054 -0.996286 0.220494
H19_1 H -0.451950 -1.088828 0.215065
#END

# Attachment 'structure_102.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 732883'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a                   31.139812
_cell_length_b                   8.697158
_cell_length_c                   11.494801
_cell_angle_alpha                90.000000
_cell_angle_beta                 72.925975
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.310238 0.182049 -0.735256
C1_0 C -0.289485 0.051064 -0.798085
C2_0 C -0.330413 0.172703 -0.609305
N3_0 N -0.310511 0.314842 -0.805854
C4_0 C -0.289792 -0.087268 -0.737689
H5_0 H -0.272493 0.058533 -0.895262
C6_0 C -0.331025 0.033327 -0.548831
H7_0 H -0.346899 0.272528 -0.559293
C8_0 C -0.313978 0.464276 -0.772366
H9_0 H -0.307597 0.292629 -0.895598
C10_0 C -0.311497 -0.098493 -0.612765
H11_0 H -0.272416 -0.186553 -0.786954
H12_0 H -0.348103 0.025456 -0.451681
C13_0 C -0.308827 0.576461 -0.875352
O14_0 O -0.319648 0.507627 -0.664680
O15_0 O -0.313897 -0.235316 -0.551918
H16_0 H -0.331221 0.674609 -0.844229
H17_0 H -0.274038 0.619048 -0.903152
H18_0 H -0.315608 0.525512 -0.955085
H19_0 H -0.313305 -0.326082 -0.607727
N3_1 N -0.435795 0.183641 -0.644344
C0_1 C -0.435601 0.316406 -0.715599
C8_1 C -0.434640 0.033960 -0.676132
H9_1 H -0.436290 0.206660 -0.556299
C1_1 C -0.415764 0.324384 -0.841588
C2_1 C -0.454663 0.449099 -0.652590
C13_1 C -0.436682 -0.077492 -0.574270
O14_1 O -0.432840 -0.009874 -0.781586
C4_1 C -0.414254 0.463900 -0.902442
H5_1 H -0.400239 0.223219 -0.891561
C6_1 C -0.453733 0.587373 -0.713253
H7_1 H -0.470386 0.443081 -0.554735
H16_1 H -0.430177 -0.023848 -0.495186
H17_1 H -0.470311 -0.129265 -0.543898
H18_1 H -0.412455 -0.170342 -0.607544
C10_1 C -0.432852 0.596668 -0.838601
H11_1 H -0.397488 0.470734 -0.999801
H12_1 H -0.470003 0.688236 -0.664018
O15_1 O -0.430763 0.733142 -0.899926
H19_1 H -0.433888 0.823998 -0.842663
#END

# Attachment 'structure_103.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 732884'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a                   32.695239
_cell_length_b                   8.697460
_cell_length_c                   11.483048
_cell_angle_alpha                90.000000
_cell_angle_beta                 115.103943
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.435677 1.184014 0.587138
C1_0 C 0.415824 1.176138 0.673584
C2_0 C 0.454672 1.051185 0.561988
N3_0 N 0.435940 1.316755 0.516301
C4_0 C 0.414233 1.036585 0.731298
H5_0 H 0.400331 1.277412 0.692661
C6_0 C 0.453664 0.912879 0.620663
H7_0 H 0.470395 1.057140 0.495446
C8_0 C 0.434742 1.466418 0.545685
H9_0 H 0.436422 1.293646 0.429157
C10_0 C 0.432774 0.903696 0.704409
H11_0 H 0.397453 1.029836 0.795241
H12_0 H 0.469914 0.811920 0.603822
C13_0 C 0.436856 1.577778 0.447874
O14_0 O 0.432848 1.510310 0.647506
O15_0 O 0.430655 0.767182 0.761502
H16_0 H 0.430452 1.524027 0.355765
H17_0 H 0.412427 1.670474 0.432129
H18_0 H 0.470641 1.629756 0.485303
H19_0 H 0.433819 0.676357 0.710454
N3_1 N 0.310327 1.184668 0.427841
C0_1 C 0.310135 1.317431 0.356740
C8_1 C 0.313893 1.035239 0.401518
H9_1 H 0.307358 1.207001 0.511739
C1_1 C 0.289463 1.448615 0.378365
C2_1 C 0.330283 1.326622 0.270893
C13_1 C 0.308556 0.923177 0.494062
O14_1 O 0.319778 0.991787 0.305438
C4_1 C 0.289822 1.586954 0.318647
H5_1 H 0.272489 1.441278 0.441754
C6_1 C 0.330953 1.466026 0.211703
H7_1 H 0.346727 1.226662 0.253667
H16_1 H 0.331141 0.825136 0.508413
H17_1 H 0.273594 0.880451 0.451506
H18_1 H 0.315179 0.974269 0.587328
C10_1 C 0.311506 1.598010 0.236888
H11_1 H 0.272481 1.686377 0.333348
H12_1 H 0.348031 1.473772 0.148553
O15_1 O 0.313964 1.734858 0.180935
H19_1 H 0.313397 1.825567 0.235708
#END

# Attachment 'structure_104.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 732885'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_Int_Tables_number      13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a                   15.759047
_cell_length_b                   8.646489
_cell_length_c                   11.590604
_cell_angle_alpha                90.000000
_cell_angle_beta                 112.462046
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.870877 0.675056 -0.873585
C1_0 C -0.908410 0.667778 -1.004150
C2_0 C -0.830885 0.542307 -0.805650
N3_0 N -0.875682 0.808136 -0.805495
C4_0 C -0.909701 0.528403 -1.064669
H5_0 H -0.938019 0.770988 -1.057450
C6_0 C -0.831658 0.403269 -0.866130
H7_0 H -0.797798 0.547569 -0.704430
C8_0 C -0.878365 0.958012 -0.839054
H9_0 H -0.876050 0.786700 -0.718440
C10_0 C -0.873670 0.393904 -0.996371
H11_0 H -0.940747 0.521866 -1.165984
H12_0 H -0.798814 0.302011 -0.811853
C13_0 C -0.884371 1.071921 -0.744307
O14_0 O -0.874165 1.000073 -0.940572
O15_0 O -0.879184 0.257400 -1.058586
H16_0 H -0.909461 1.019545 -0.677533
H17_0 H -0.815678 1.118277 -0.690511
H18_0 H -0.928584 1.168552 -0.792193
H19_0 H -0.873991 0.165047 -1.001997
H9_1 H -0.627534 0.716725 -0.852771
N3_1 N -0.627419 0.696000 -0.940148
C0_1 C -0.632217 0.829045 -1.013193
C8_1 C -0.621348 0.546636 -0.969839
C1_1 C -0.594393 0.835819 -1.104579
C2_1 C -0.672213 0.962325 -0.987262
C13_1 C -0.612013 0.432493 -0.867754
O14_1 O -0.625059 0.504930 -1.075564
C4_1 C -0.592427 0.975034 -1.163549
H5_1 H -0.565143 0.732233 -1.127149
C6_1 C -0.670770 1.101162 -1.046995
H7_1 H -0.706330 0.956780 -0.921525
H16_1 H -0.679892 0.385224 -0.882105
H17_1 H -0.585160 0.485139 -0.775045
H18_1 H -0.568011 0.336736 -0.872062
C10_1 C -0.628144 1.110058 -1.132897
H11_1 H -0.561228 0.980938 -1.232477
H12_1 H -0.704045 1.202591 -1.028116
O15_1 O -0.621118 1.246045 -1.188593
H19_1 H -0.626707 1.338701 -1.138260
#END

# Attachment 'structure_105.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 732886'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a                   29.880105
_cell_length_b                   8.678994
_cell_length_c                   11.565332
_cell_angle_alpha                90.000000
_cell_angle_beta                 84.282018
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.310277 0.319280 0.702998
C1_0 C 0.289715 0.450793 0.661995
C2_0 C 0.329865 0.328006 0.807965
N3_0 N 0.310999 0.186568 0.632080
C4_0 C 0.289713 0.589062 0.722273
H5_0 H 0.273094 0.443792 0.582576
C6_0 C 0.330160 0.467300 0.867991
H7_0 H 0.346179 0.227751 0.840638
C8_0 C 0.314421 0.036730 0.661692
H9_0 H 0.308093 0.208800 0.545921
C10_0 C 0.310882 0.599677 0.824603
H11_0 H 0.272516 0.688800 0.691206
H12_0 H 0.346938 0.474800 0.947166
C13_0 C 0.309863 -0.075464 0.564220
O14_0 O 0.319654 -0.006822 0.762998
O15_0 O 0.313048 0.736563 0.883007
H16_0 H 0.317144 -0.024027 0.478146
H17_0 H 0.332249 -0.173726 0.572421
H18_0 H 0.275059 -0.118313 0.571567
H19_0 H 0.312814 0.827347 0.827983
H9_1 H 0.435832 0.287626 0.740307
N3_1 N 0.435143 0.308805 0.653031
C0_1 C 0.435576 0.175414 0.582741
C8_1 C 0.433946 0.458194 0.621112
C1_1 C 0.454588 0.042228 0.625458
C2_1 C 0.416373 0.167946 0.477295
C13_1 C 0.433648 0.571748 0.719724
O14_1 O 0.433685 0.500549 0.517280
C4_1 C 0.454293 -0.095772 0.565154
H5_1 H 0.470150 0.047774 0.706507
C6_1 C 0.415311 0.028605 0.417713
H7_1 H 0.400972 0.269454 0.443632
H16_1 H 0.426450 0.518842 0.805192
H17_1 H 0.466758 0.627125 0.716633
H18_1 H 0.408827 0.662064 0.708906
C10_1 C 0.433885 -0.104614 0.461676
H11_1 H 0.471038 -0.196353 0.596244
H12_1 H 0.398807 0.022220 0.338071
O15_1 O 0.431938 -0.240628 0.402283
H19_1 H 0.435287 -0.332255 0.455135
#END

# Attachment 'structure_106.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 732887'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n a'
_symmetry_Int_Tables_number      52
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z
3 -x+1/2,y+1/2,-z+1/2
4 x,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z
7 x+1/2,-y+1/2,z+1/2
8 -x,y+1/2,z+1/2
_cell_length_a                   11.679546
_cell_length_b                   28.746128
_cell_length_c                   8.652500
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 1.030757 0.320476 0.326133
C1_0 C 0.917774 0.304135 0.330483
C2_0 C 1.079157 0.338493 0.461543
N3_0 N 1.101706 0.316392 0.194508
C4_0 C 0.858487 0.302557 0.469830
H5_0 H 0.878187 0.291537 0.225253
C6_0 C 1.019298 0.337316 0.600342
H7_0 H 1.163690 0.354296 0.457753
C8_0 C 1.070038 0.311918 0.045068
H9_0 H 1.188170 0.315363 0.216653
C10_0 C 0.909736 0.317621 0.607193
H11_0 H 0.772169 0.288507 0.473566
H12_0 H 1.056724 0.352490 0.703587
C13_0 C 1.165240 0.299887 -0.065196
O14_0 O 0.968434 0.316811 0.000574
O15_0 O 0.850887 0.313446 0.742755
H16_0 H 1.245547 0.291611 -0.006495
H17_0 H 1.137633 0.270043 -0.134794
H18_0 H 1.181165 0.329072 -0.143556
H19_0 H 0.904059 0.315807 0.834881
H17_1 H 0.931753 0.412702 0.366972
C13_1 C 0.916039 0.445769 0.426830
C8_1 C 0.817493 0.440178 0.537192
H16_1 H 0.995567 0.455360 0.485291
H18_1 H 0.894441 0.472156 0.340334
N3_1 N 0.846986 0.435513 0.687402
O14_1 O 0.715128 0.439401 0.492346
C0_1 C 0.775599 0.432585 0.819005
H9_1 H 0.933125 0.435219 0.710990
C1_1 C 0.663570 0.449811 0.823517
C2_1 C 0.823673 0.414339 0.954136
C4_1 C 0.604100 0.451346 0.962717
H5_1 H 0.624416 0.463130 0.719021
C6_1 C 0.764132 0.415737 1.092995
H7_1 H 0.908429 0.398694 0.951403
C10_1 C 0.655136 0.435885 1.099653
H11_1 H 0.517909 0.465592 0.965993
H12_1 H 0.802637 0.401133 1.196581
O15_1 O 0.596908 0.440460 1.236474
H19_1 H 0.651371 0.438410 1.327555
#END

# Attachment 'structure_107.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 732888'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2_1/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a                   15.765902
_cell_length_b                   8.659052
_cell_length_c                   11.519520
_cell_angle_alpha                90.000000
_cell_angle_beta                 107.102553
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.875266 0.927410 -0.173146
C1_0 C -0.917484 0.795683 -0.146275
C2_0 C -0.832610 0.918817 -0.263947
N3_0 N -0.876885 1.060318 -0.102434
C4_0 C -0.916069 0.657561 -0.206712
H5_0 H -0.953130 0.802650 -0.078590
C6_0 C -0.829805 0.779264 -0.323279
H7_0 H -0.799808 1.019847 -0.286223
C8_0 C -0.877065 1.210607 -0.133579
H9_0 H -0.880455 1.037560 -0.016376
C10_0 C -0.870442 0.647027 -0.293891
H11_0 H -0.951951 0.558006 -0.188263
H12_0 H -0.793611 0.770913 -0.390308
C13_0 C -0.891062 1.321794 -0.040295
O14_0 O -0.869149 1.254207 -0.233830
O15_0 O -0.865125 0.510237 -0.350947
H16_0 H -0.851654 1.426142 -0.038122
H17_0 H -0.961507 1.355224 -0.067376
H18_0 H -0.874469 1.272587 0.051030
H19_0 H -0.871872 0.419164 -0.298913
H9_1 H -0.618375 0.960399 -0.144856
N3_1 N -0.619184 0.938910 -0.057407
C0_1 C -0.624285 1.072154 0.011220
C8_1 C -0.619496 0.789089 -0.025356
C1_1 C -0.662697 1.204298 -0.052779
C2_1 C -0.588050 1.080600 0.137478
C13_1 C -0.611103 0.675610 -0.120400
O14_1 O -0.627048 0.746985 0.075621
C4_1 C -0.663823 1.342979 0.007350
H5_1 H -0.692812 1.198732 -0.150606
C6_1 C -0.587985 1.220131 0.197588
H7_1 H -0.557300 0.979591 0.188224
H16_1 H -0.585496 0.728784 -0.189275
H17_1 H -0.676506 0.626621 -0.166879
H18_1 H -0.567187 0.581028 -0.076728
C10_1 C -0.624803 1.353106 0.133007
H11_1 H -0.695176 1.443939 -0.043423
H12_1 H -0.556651 1.227419 0.295107
O15_1 O -0.621577 1.489747 0.193862
H19_1 H -0.627525 1.581957 0.137373
#END

# Attachment 'structure_108.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 732889'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a                   30.453763
_cell_length_b                   8.644281
_cell_length_c                   11.631102
_cell_angle_alpha                90.000000
_cell_angle_beta                 104.273967
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.181745 1.171215 0.792971
C1_0 C 0.163787 1.036360 0.732973
C2_0 C 0.198833 1.165692 0.916263
N3_0 N 0.185272 1.303742 0.724412
C4_0 C 0.164906 0.897026 0.793358
H5_0 H 0.148271 1.040035 0.638209
C6_0 C 0.200790 1.025785 0.976452
H7_0 H 0.211715 1.270319 0.964198
C8_0 C 0.187990 1.453892 0.758004
H9_0 H 0.186463 1.282371 0.638227
C10_0 C 0.184816 0.889342 0.915444
H11_0 H 0.149856 0.794300 0.745526
H12_0 H 0.215860 1.021003 1.071428
C13_0 C 0.196712 1.565841 0.666977
O14_0 O 0.183478 1.496573 0.857694
O15_0 O 0.188164 0.753480 0.977174
H16_0 H 0.217004 1.662614 0.712015
H17_0 H 0.214214 1.511294 0.605951
H18_0 H 0.164351 1.611449 0.613995
H19_0 H 0.185354 0.660611 0.922330
H9_1 H 0.063641 1.216438 0.827398
N3_1 N 0.063469 1.195187 0.914329
C0_1 C 0.065902 1.327936 0.986658
C8_1 C 0.060435 1.045550 0.944638
C1_1 C 0.086045 1.460960 0.953748
C2_1 C 0.046830 1.334771 1.084555
C13_1 C 0.056078 0.931806 0.844469
O14_1 O 0.062069 1.003338 1.049005
C4_1 C 0.085318 1.599718 1.013771
H5_1 H 0.103008 1.455499 0.881661
C6_1 C 0.045932 1.473847 1.144039
H7_1 H 0.031981 1.231416 1.111981
H16_1 H 0.042637 0.984577 0.757526
H17_1 H 0.034616 0.835215 0.857420
H18_1 H 0.089665 0.885469 0.844961
C10_1 C 0.063967 1.608683 1.107259
H11_1 H 0.101830 1.701190 0.988638
H12_1 H 0.030217 1.479904 1.218369
O15_1 O 0.060541 1.744780 1.164236
H19_1 H 0.063178 1.837116 1.112668
#END

# Attachment 'structure_109.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_12
_database_code_depnum_ccdc_archive 'CCDC 732890'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c a'
_symmetry_Int_Tables_number      54
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z
3 -x,y,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z
7 x,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a                   29.845605
_cell_length_b                   8.628323
_cell_length_c                   11.624413
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.567436 0.184446 0.721964
C1_0 C 0.549124 0.178868 0.832846
C2_0 C 0.586801 0.050357 0.675872
N3_0 N 0.564256 0.316001 0.649762
C4_0 C 0.547925 0.039747 0.893320
H5_0 H 0.534676 0.282451 0.870266
C6_0 C 0.585632 -0.088421 0.736481
H7_0 H 0.603366 0.054867 0.592529
C8_0 C 0.559156 0.465999 0.680395
H9_0 H 0.564502 0.291984 0.563207
C10_0 C 0.564666 -0.096392 0.844039
H11_0 H 0.533008 0.035681 0.978639
H12_0 H 0.601693 -0.190823 0.701027
C13_0 C 0.549913 0.576931 0.583541
O14_0 O 0.561375 0.510162 0.783333
O15_0 O 0.560414 -0.233562 0.902263
H16_0 H 0.518817 0.639872 0.602366
H17_0 H 0.576894 0.662458 0.577956
H18_0 H 0.547139 0.519486 0.500071
H19_0 H 0.563038 -0.324667 0.847683
H16_1 H 0.660265 0.133871 0.804814
C13_1 C 0.692396 0.078410 0.825229
C8_1 C 0.685963 -0.034707 0.922481
H17_1 H 0.704433 0.022777 0.746531
H18_1 H 0.715884 0.168959 0.852095
N3_1 N 0.683723 -0.185385 0.891118
O14_1 O 0.682668 0.008395 1.025346
C0_1 C 0.679849 -0.317649 0.962570
H9_1 H 0.683611 -0.208351 0.804373
C1_1 C 0.659920 -0.450125 0.915563
C2_1 C 0.697412 -0.324380 1.074103
C4_1 C 0.659556 -0.589057 0.976033
H5_1 H 0.644262 -0.444932 0.831175
C6_1 C 0.696780 -0.463298 1.134811
H7_1 H 0.712771 -0.222428 1.111747
C10_1 C 0.679393 -0.598042 1.084945
H11_1 H 0.643563 -0.690492 0.938619
H12_1 H 0.711294 -0.469113 1.220492
O15_1 O 0.682146 -0.735390 1.143913
H19_1 H 0.680934 -0.826964 1.089213
#END

# Attachment 'structure_11.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_13
_database_code_depnum_ccdc_archive 'CCDC 732891'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 2_1'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a                   16.876360
_cell_length_b                   8.966109
_cell_length_c                   9.459942
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.673968 0.072520 0.417550
C1_0 C -0.663294 -0.000243 0.547282
C2_0 C -0.750756 0.086703 0.363235
N3_0 N -0.611193 0.139750 0.341660
C4_0 C -0.728134 -0.056451 0.620642
H5_0 H -0.604238 -0.011720 0.590567
C6_0 C -0.815568 0.030191 0.436443
H7_0 H -0.759744 0.142346 0.262203
C8_0 C -0.532743 0.112416 0.352803
H9_0 H -0.626844 0.221893 0.271224
C10_0 C -0.804810 -0.042392 0.566272
H11_0 H -0.719949 -0.110783 0.722356
H12_0 H -0.874932 0.041670 0.393201
C13_0 C -0.480505 0.210569 0.262990
O14_0 O -0.504630 0.013866 0.433284
O15_0 O -0.866681 -0.100595 0.641025
H16_0 H -0.495041 0.199750 0.150486
H17_0 H -0.488998 0.327677 0.292677
H18_0 H -0.418442 0.180843 0.279516
H19_0 H -0.918442 -0.060126 0.602321
H7_1 H -0.754019 0.260844 0.645335
C2_1 C -0.747830 0.365326 0.587652
C0_1 C -0.672890 0.430803 0.573878
C6_1 C -0.814315 0.430708 0.527318
C1_1 C -0.665972 0.564495 0.497931
N3_1 N -0.608967 0.359651 0.643233
C10_1 C -0.807336 0.563757 0.450453
H12_1 H -0.871970 0.377930 0.538625
C4_1 C -0.732597 0.629813 0.437227
H5_1 H -0.608587 0.617374 0.487317
C8_1 C -0.530581 0.389064 0.635044
H9_1 H -0.624357 0.276279 0.712212
O15_1 O -0.870898 0.629191 0.386075
H11_1 H -0.726820 0.734427 0.379926
C13_1 C -0.478565 0.292168 0.726542
O14_1 O -0.502349 0.489186 0.556362
H19_1 H -0.920408 0.568684 0.404676
H16_1 H -0.479208 0.177059 0.687121
H17_1 H -0.499653 0.290153 0.836025
H18_1 H -0.417856 0.334279 0.724437
#END

# Attachment 'structure_110.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_14
_database_code_depnum_ccdc_archive 'CCDC 732892'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 2_1'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a                   8.649149
_cell_length_b                   14.716786
_cell_length_c                   11.640109
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.577848 0.126207 0.294244
C1_0 C -0.583802 0.089867 0.405272
C2_0 C -0.712543 0.162592 0.246132
N3_0 N -0.444419 0.124030 0.223924
C4_0 C -0.723321 0.087765 0.465006
H5_0 H -0.480548 0.061188 0.443637
C6_0 C -0.850723 0.162330 0.306762
H7_0 H -0.708884 0.193054 0.161095
C8_0 C -0.293949 0.128117 0.255159
H9_0 H -0.465901 0.124061 0.137060
C10_0 C -0.858274 0.123176 0.416050
H11_0 H -0.727943 0.057647 0.550258
H12_0 H -0.952470 0.194010 0.269719
C13_0 C -0.181335 0.124284 0.156440
O14_0 O -0.251121 0.136045 0.357699
O15_0 O -0.994381 0.120260 0.476197
H16_0 H -0.132634 0.192329 0.142484
H17_0 H -0.086662 0.077878 0.177852
H18_0 H -0.234954 0.102873 0.075877
H19_0 H -1.086057 0.128312 0.422733
H5_1 H -0.701858 0.302136 0.405635
C1_1 C -0.706914 0.334382 0.489695
C0_1 C -0.573125 0.372496 0.536981
C4_1 C -0.845462 0.335851 0.549869
C2_1 C -0.579723 0.410579 0.647064
N3_1 N -0.439918 0.375110 0.466377
C10_1 C -0.853700 0.376293 0.658511
H11_1 H -0.947161 0.303153 0.514180
C6_1 C -0.719128 0.412607 0.707018
H7_1 H -0.477064 0.440712 0.684556
C8_1 C -0.289635 0.370719 0.497818
H9_1 H -0.462091 0.375089 0.379627
O15_1 O -0.989664 0.379207 0.718526
H12_1 H -0.724036 0.443300 0.791953
C13_1 C -0.176512 0.376912 0.399625
O14_1 O -0.247309 0.361013 0.600236
H19_1 H -1.080900 0.368755 0.665548
H16_1 H -0.084369 0.424881 0.421726
H17_1 H -0.230591 0.397480 0.318846
H18_1 H -0.123841 0.309960 0.385921
#END

# Attachment 'structure_111.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_15
_database_code_depnum_ccdc_archive 'CCDC 732893'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 2_1'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a                   16.788579
_cell_length_b                   5.071152
_cell_length_c                   8.565162
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.340629 0.119671 0.533250
C1_0 C 0.354099 -0.094538 0.433263
C2_0 C 0.262159 0.184873 0.572448
N3_0 N 0.401127 0.279722 0.598232
C4_0 C 0.289984 -0.236932 0.374105
H5_0 H 0.414501 -0.146845 0.401125
C6_0 C 0.198321 0.044002 0.512340
H7_0 H 0.251456 0.350336 0.650365
C8_0 C 0.478564 0.297392 0.557903
H9_0 H 0.381228 0.416004 0.677602
C10_0 C 0.211459 -0.168557 0.411268
H11_0 H 0.300831 -0.404506 0.297983
H12_0 H 0.137805 0.098037 0.543703
C13_0 C 0.525050 0.516665 0.632735
O14_0 O 0.510739 0.147451 0.458587
O15_0 O 0.149698 -0.309472 0.349445
H16_0 H 0.529166 0.681157 0.549535
H17_0 H 0.497973 0.593847 0.739244
H18_0 H 0.585601 0.448663 0.657544
H19_0 H 0.097701 -0.239913 0.393286
#END

# Attachment 'structure_112.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_16
_database_code_depnum_ccdc_archive 'CCDC 732894'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a                   29.149361
_cell_length_b                   8.678607
_cell_length_c                   11.660751
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.066739 0.321693 0.212823
C1_0 C 0.083233 0.458125 0.164173
C2_0 C 0.048950 0.325412 0.324327
N3_0 N 0.065613 0.190149 0.141373
C4_0 C 0.080168 0.596726 0.223073
H5_0 H 0.098645 0.455630 0.079192
C6_0 C 0.045690 0.464620 0.383065
H7_0 H 0.036529 0.220228 0.363673
C8_0 C 0.063050 0.039931 0.170955
H9_0 H 0.065477 0.213757 0.055097
C10_0 C 0.060181 0.602145 0.332109
H11_0 H 0.094134 0.701030 0.185451
H12_0 H 0.031437 0.466753 0.469189
C13_0 C 0.058287 -0.069830 0.071570
O14_0 O 0.064903 -0.005058 0.273308
O15_0 O 0.055500 0.738103 0.390605
H16_0 H 0.048763 -0.011521 -0.008025
H17_0 H 0.091243 -0.127631 0.056663
H18_0 H 0.032540 -0.157520 0.092218
H19_0 H 0.060764 0.828637 0.337481
H16_1 H 0.152545 0.117296 0.316376
C13_1 C 0.186771 0.067136 0.329033
C8_1 C 0.185057 -0.044623 0.427969
H17_1 H 0.210672 0.160595 0.349354
H18_1 H 0.196918 0.013173 0.248268
N3_1 N 0.187106 -0.194773 0.397019
O14_1 O 0.181275 -0.001217 0.530183
C0_1 C 0.186329 -0.327953 0.467100
H9_1 H 0.187119 -0.216283 0.310348
C1_1 C 0.204473 -0.333672 0.578169
C2_1 C 0.168506 -0.462754 0.418584
C4_1 C 0.205805 -0.472871 0.637614
H5_1 H 0.218552 -0.230396 0.616846
C6_1 C 0.168942 -0.600626 0.478911
H7_1 H 0.153281 -0.459402 0.333506
C10_1 C 0.188359 -0.607797 0.588388
H11_1 H 0.220833 -0.477135 0.722921
H12_1 H 0.153337 -0.702421 0.441541
O15_1 O 0.189859 -0.743450 0.648474
H19_1 H 0.185571 -0.834616 0.595281
#END

# Attachment 'structure_113.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_17
_database_code_depnum_ccdc_archive 'CCDC 732895'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A b a 2'
_symmetry_Int_Tables_number      41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/2,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a                   8.629815
_cell_length_b                   29.397616
_cell_length_c                   11.650334
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.429664 0.314580 0.709197
C1_0 C -0.297647 0.335225 0.662861
C2_0 C -0.422065 0.295812 0.819452
N3_0 N -0.562633 0.311253 0.638378
C4_0 C -0.158963 0.335759 0.723413
H5_0 H -0.303121 0.351557 0.579207
C6_0 C -0.282919 0.296176 0.879872
H7_0 H -0.523554 0.279778 0.856493
C8_0 C -0.713390 0.311235 0.670301
H9_0 H -0.540634 0.311382 0.551702
C10_0 C -0.149156 0.315050 0.831391
H11_0 H -0.058253 0.352630 0.686919
H12_0 H -0.276641 0.280772 0.964620
C13_0 C -0.827873 0.305745 0.573813
O14_0 O -0.755229 0.315888 0.772802
O15_0 O -0.012195 0.313128 0.890798
H16_0 H -0.915732 0.280722 0.598753
H17_0 H -0.886613 0.338272 0.558396
H18_0 H -0.773564 0.295495 0.493091
H19_0 H 0.079888 0.315507 0.836776
H9_1 H -0.467630 0.434809 0.812756
N3_1 N -0.445686 0.433924 0.899547
C0_1 C -0.577773 0.430117 0.970724
C8_1 C -0.295943 0.437991 0.931618
C1_1 C -0.712875 0.411725 0.923006
C2_1 C -0.582455 0.446864 1.083284
C13_1 C -0.184167 0.448772 0.836163
O14_1 O -0.252235 0.433375 1.033760
C4_1 C -0.851794 0.412687 0.983384
H5_1 H -0.708721 0.395666 0.838926
C6_1 C -0.721924 0.448233 1.143025
H7_1 H -0.477361 0.459839 1.122233
H16_1 H -0.112056 0.418990 0.817741
H17_1 H -0.107769 0.476289 0.864940
H18_1 H -0.242275 0.458654 0.756627
C10_1 C -0.859003 0.432550 1.092520
H11_1 H -0.954709 0.397195 0.946616
H12_1 H -0.726006 0.462455 1.229095
O15_1 O -0.994910 0.436372 1.151687
H19_1 H -1.087371 0.433956 1.098436
#END

# Attachment 'structure_114.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_18
_database_code_depnum_ccdc_archive 'CCDC 732896'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a                   29.195039
_cell_length_b                   8.672983
_cell_length_c                   11.661585
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.566200 0.174264 0.786394
C1_0 C 0.582078 0.037188 0.835479
C2_0 C 0.549165 0.171037 0.674205
N3_0 N 0.565180 0.306152 0.857548
C4_0 C 0.579699 -0.101160 0.775952
H5_0 H 0.596693 0.038515 0.921208
C6_0 C 0.546030 0.031818 0.615406
H7_0 H 0.537269 0.276609 0.634385
C8_0 C 0.562692 0.456615 0.828082
H9_0 H 0.564834 0.283141 0.943928
C10_0 C 0.560295 -0.105997 0.666420
H11_0 H 0.593218 -0.205488 0.814599
H12_0 H 0.532022 0.029900 0.529075
C13_0 C 0.558908 0.566359 0.927801
O14_0 O 0.564013 0.501888 0.725753
O15_0 O 0.555739 -0.242043 0.607599
H16_0 H 0.548640 0.508639 1.007028
H17_0 H 0.592424 0.619970 0.943486
H18_0 H 0.534104 0.656976 0.907271
H19_0 H 0.559978 -0.332896 0.661202
H5_1 H 0.651332 0.045577 0.679186
C1_1 C 0.667330 0.041046 0.594957
C0_1 C 0.685885 0.175159 0.547178
C4_1 C 0.668293 -0.097201 0.535039
C2_1 C 0.704750 0.168970 0.436912
N3_1 N 0.686843 0.308202 0.617491
C10_1 C 0.688309 -0.104968 0.426169
H11_1 H 0.652295 -0.199100 0.571279
C6_1 C 0.706090 0.029762 0.377325
H7_1 H 0.719417 0.271850 0.398953
C8_1 C 0.684636 0.458219 0.586309
H9_1 H 0.686849 0.286236 0.704087
O15_1 O 0.689867 -0.240527 0.366198
H12_1 H 0.721350 0.025256 0.292297
C13_1 C 0.687402 0.570551 0.684767
O14_1 O 0.680024 0.501090 0.484168
H19_1 H 0.684424 -0.331446 0.418859
H16_1 H 0.697442 0.516304 0.765534
H17_1 H 0.711733 0.662366 0.663575
H18_1 H 0.653636 0.623337 0.697738
#END

# Attachment 'structure_115.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_19
_database_code_depnum_ccdc_archive 'CCDC 732897'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a                   14.509952
_cell_length_b                   8.645551
_cell_length_c                   11.614955
_cell_angle_alpha                90.000000
_cell_angle_beta                 83.711518
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.133456 0.680760 0.780375
C1_0 C -0.171203 0.546390 0.833828
C2_0 C -0.099263 0.675021 0.662972
N3_0 N -0.128588 0.812882 0.850842
C4_0 C -0.170191 0.407394 0.773952
H5_0 H -0.202140 0.551505 0.923419
C6_0 C -0.098544 0.535628 0.602876
H7_0 H -0.071169 0.778537 0.619888
C8_0 C -0.116822 0.962783 0.819330
H9_0 H -0.132383 0.789852 0.938006
C10_0 C -0.130920 0.399516 0.658600
H11_0 H -0.201678 0.305002 0.815709
H12_0 H -0.070517 0.531511 0.512239
C13_0 C -0.113346 1.074002 0.918569
O14_0 O -0.110503 1.006929 0.715894
O15_0 O -0.124105 0.262523 0.598817
H16_0 H -0.181681 1.128290 0.938508
H17_0 H -0.095766 1.017466 0.997494
H18_0 H -0.062754 1.165014 0.893258
H19_0 H -0.124425 0.171626 0.653897
#END

# Attachment 'structure_116.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_20
_database_code_depnum_ccdc_archive 'CCDC 732898'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2_1/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a                   8.633585
_cell_length_b                   7.549034
_cell_length_c                   22.745934
_cell_angle_alpha                90.000000
_cell_angle_beta                 88.887278
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.397264 0.210365 0.520891
C1_0 C -0.401866 0.106140 0.571855
C2_0 C -0.534394 0.288345 0.501776
N3_0 N -0.264388 0.238105 0.484760
C4_0 C -0.542290 0.077520 0.601758
H5_0 H -0.296829 0.044898 0.587525
C6_0 C -0.672878 0.264142 0.532354
H7_0 H -0.531399 0.369063 0.462286
C8_0 C -0.113103 0.227071 0.498395
H9_0 H -0.287649 0.278787 0.442766
C10_0 C -0.678992 0.154197 0.581732
H11_0 H -0.545944 -0.008264 0.640210
H12_0 H -0.777387 0.329403 0.517896
C13_0 C -0.002125 0.265123 0.447902
O14_0 O -0.068679 0.190627 0.549300
O15_0 O -0.817256 0.119023 0.609945
H16_0 H 0.047093 0.398464 0.452783
H17_0 H 0.093100 0.169610 0.448633
H18_0 H -0.057022 0.259087 0.405061
H19_0 H -0.905955 0.156606 0.584545
H12_1 H -0.405175 0.468651 0.603124
C6_1 C -0.397996 0.542387 0.644073
C2_1 C -0.259214 0.545532 0.674162
C10_1 C -0.531059 0.624551 0.667444
C0_1 C -0.252382 0.626320 0.729521
H7_1 H -0.157074 0.481731 0.655229
C4_1 C -0.522035 0.712541 0.721508
O15_1 O -0.665459 0.616006 0.636699
C1_1 C -0.384664 0.710906 0.752499
N3_1 N -0.120869 0.615284 0.765475
H11_1 H -0.622659 0.781696 0.739607
H19_1 H -0.759456 0.623743 0.664081
H5_1 H -0.380300 0.776129 0.795133
C8_1 C 0.029976 0.605639 0.748644
H9_1 H -0.143735 0.615640 0.810115
C13_1 C 0.141336 0.578748 0.798025
O14_1 O 0.073831 0.619365 0.695892
H16_1 H 0.085559 0.516645 0.836380
H17_1 H 0.188834 0.706730 0.811747
H18_1 H 0.238031 0.496083 0.782749
#END

# Attachment 'structure_117.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_21
_database_code_depnum_ccdc_archive 'CCDC 732899'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_Int_Tables_number      13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a                   15.535518
_cell_length_b                   8.697904
_cell_length_c                   11.681496
_cell_angle_alpha                90.000000
_cell_angle_beta                 111.459257
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.365892 0.822761 -0.222228
C1_0 C -0.401266 0.826214 -0.127885
C2_0 C -0.333723 0.959324 -0.255575
N3_0 N -0.367537 0.691343 -0.294234
C4_0 C -0.408430 0.965225 -0.072955
H5_0 H -0.425465 0.720950 -0.100013
C6_0 C -0.340370 1.097644 -0.200168
H7_0 H -0.303069 0.957184 -0.325726
C8_0 C -0.372481 0.541279 -0.267359
H9_0 H -0.367881 0.714874 -0.380498
C10_0 C -0.380149 1.102766 -0.110402
H11_0 H -0.436832 0.967106 -0.000637
H12_0 H -0.313143 1.202055 -0.224997
C13_0 C -0.381348 0.432153 -0.371292
O14_0 O -0.369122 0.495824 -0.163694
O15_0 O -0.389909 1.238431 -0.056800
H16_0 H -0.433652 0.344914 -0.377035
H17_0 H -0.399692 0.490587 -0.459873
H18_0 H -0.314920 0.374000 -0.352976
H19_0 H -0.378782 1.328640 -0.104225
H17_1 H -0.187278 0.620793 -0.033466
C13_1 C -0.119929 0.565449 0.013393
C8_1 C -0.127022 0.456386 0.109833
H16_1 H -0.100870 0.507487 -0.056904
H18_1 H -0.068763 0.654629 0.057622
N3_1 N -0.131917 0.306163 0.078268
O14_1 O -0.129315 0.502107 0.210715
C0_1 C -0.133370 0.174467 0.148505
H9_1 H -0.131218 0.283099 -0.007573
C1_1 C -0.164566 0.037434 0.083975
C2_1 C -0.099210 0.171381 0.277248
C4_1 C -0.159165 -0.100597 0.145848
H5_1 H -0.193863 0.038564 -0.015987
C6_1 C -0.092395 0.032478 0.339118
H7_1 H -0.075830 0.276889 0.328633
C10_1 C -0.120457 -0.105210 0.274263
H11_1 H -0.185783 -0.204889 0.094025
H12_1 H -0.064402 0.030813 0.439067
O15_1 O -0.111054 -0.240932 0.337495
H19_1 H -0.120196 -0.331313 0.279691
#END

# Attachment 'structure_118.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_22
_database_code_depnum_ccdc_archive 'CCDC 732900'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 2_1'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a                   11.688851
_cell_length_b                   8.699009
_cell_length_c                   14.528652
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.665179 0.676752 0.023777
C1_0 C -0.553698 0.673185 -0.011430
C2_0 C -0.714066 0.540337 0.056098
N3_0 N -0.736312 0.808191 0.021979
C4_0 C -0.495281 0.534184 -0.018315
H5_0 H -0.514096 0.778367 -0.035653
C6_0 C -0.655426 0.402009 0.049713
H7_0 H -0.799013 0.542606 0.086731
C8_0 C -0.706963 0.958223 0.017124
H9_0 H -0.822374 0.784769 0.021625
C10_0 C -0.546403 0.396743 0.010059
H11_0 H -0.409178 0.532153 -0.046549
H12_0 H -0.693421 0.297738 0.077059
C13_0 C -0.806483 1.067425 0.008260
O14_0 O -0.604995 1.003606 0.020589
O15_0 O -0.488031 0.261131 0.000482
H16_0 H -0.885945 1.009172 -0.010598
H17_0 H -0.820942 1.124895 0.074520
H18_0 H -0.786450 1.155196 -0.043361
H19_0 H -0.540800 0.170855 0.011414
H18_1 H -0.563029 0.879140 0.203074
C13_1 C -0.548932 0.934555 0.270072
C8_1 C -0.449194 1.043764 0.262944
H16_1 H -0.529472 0.845431 0.320996
H17_1 H -0.628496 0.992379 0.289078
N3_1 N -0.478445 1.193973 0.258230
O14_1 O -0.347241 0.998156 0.260514
C0_1 C -0.407564 1.325705 0.256681
H9_1 H -0.564583 1.216962 0.258885
C1_1 C -0.295661 1.328987 0.291005
C2_1 C -0.456754 1.462535 0.225203
C4_1 C -0.237110 1.467885 0.297561
H5_1 H -0.255796 1.223660 0.314691
C6_1 C -0.397515 1.600567 0.230375
H7_1 H -0.542329 1.461253 0.195885
C10_1 C -0.288129 1.605378 0.269132
H11_1 H -0.150958 1.469712 0.325672
H12_1 H -0.436256 1.704717 0.203585
O15_1 O -0.229474 1.741111 0.278309
H19_1 H -0.282782 1.831496 0.269231
#END

# Attachment 'structure_119.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_23
_database_code_depnum_ccdc_archive 'CCDC 732901'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a                   8.611137
_cell_length_b                   11.573194
_cell_length_c                   30.231047
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.569001 0.780514 0.059668
C1_0 C 0.700790 0.826233 0.038876
C2_0 C 0.577542 0.670307 0.078701
N3_0 N 0.435993 0.851821 0.061236
C4_0 C 0.839467 0.765162 0.038200
H5_0 H 0.693598 0.910029 0.022658
C6_0 C 0.717118 0.609315 0.078219
H7_0 H 0.477019 0.634074 0.095205
C8_0 C 0.285200 0.821227 0.064814
H9_0 H 0.458647 0.938715 0.058367
C10_0 C 0.849982 0.657223 0.058840
H11_0 H 0.939661 0.800190 0.020981
H12_0 H 0.724786 0.525842 0.094675
C13_0 C 0.171824 0.919913 0.061623
O14_0 O 0.241873 0.718266 0.069291
O15_0 O 0.987764 0.598021 0.060529
H16_0 H 0.223652 1.003258 0.070033
H17_0 H 0.128833 0.925014 0.027433
H18_0 H 0.072552 0.903641 0.083321
H19_0 H 1.078963 0.653463 0.061178
N3_1 N 0.562783 0.808062 0.182029
C0_1 C 0.429435 0.879336 0.184304
C8_1 C 0.713306 0.840128 0.178775
H9_1 H 0.540577 0.720719 0.182880
C1_1 C 0.420861 0.989113 0.164965
C2_1 C 0.297324 0.833796 0.204977
C13_1 C 0.827997 0.742082 0.176228
O14_1 O 0.755354 0.943990 0.178308
C4_1 C 0.281440 1.050069 0.165105
H5_1 H 0.521540 1.025114 0.148454
C6_1 C 0.158995 0.895548 0.205861
H7_1 H 0.302640 0.748526 0.220155
H16_1 H 0.915544 0.761794 0.151062
H17_1 H 0.888607 0.733547 0.207969
H18_1 H 0.773794 0.659112 0.168668
C10_1 C 0.148744 1.003036 0.184899
H11_1 H 0.273909 1.133108 0.148322
H12_1 H 0.058240 0.861043 0.222983
O15_1 O 0.011446 1.062674 0.183039
H19_1 H -0.080590 1.008013 0.184157
#END

# Attachment 'structure_12.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_24
_database_code_depnum_ccdc_archive 'CCDC 732902'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a                   9.239517
_cell_length_b                   17.412312
_cell_length_c                   9.231196
_cell_angle_alpha                90.000000
_cell_angle_beta                 77.924416
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.692602 -0.332810 -0.173648
C1_0 C 0.766714 -0.330849 -0.322526
C2_0 C 0.676566 -0.264434 -0.091987
N3_0 N 0.625058 -0.398864 -0.099939
C4_0 C 0.817512 -0.261259 -0.388903
H5_0 H 0.782318 -0.383532 -0.386502
C6_0 C 0.731024 -0.195594 -0.156953
H7_0 H 0.622132 -0.265175 0.024430
C8_0 C 0.646276 -0.473841 -0.135950
H9_0 H 0.541074 -0.387815 -0.010215
C10_0 C 0.799182 -0.192953 -0.307145
H11_0 H 0.870205 -0.259621 -0.505847
H12_0 H 0.721707 -0.143777 -0.090282
C13_0 C 0.546652 -0.528178 -0.033642
O14_0 O 0.739259 -0.496642 -0.247083
O15_0 O 0.850807 -0.125436 -0.374662
H16_0 H 0.499239 -0.502469 0.073683
H17_0 H 0.454643 -0.545230 -0.085321
H18_0 H 0.608218 -0.579813 -0.016472
H19_0 H 0.804642 -0.079928 -0.313880
H12_1 H 0.508704 -0.258305 -0.355782
C6_1 C 0.391612 -0.260848 -0.304166
C2_1 C 0.327211 -0.330713 -0.252326
C10_1 C 0.307635 -0.193334 -0.288672
C0_1 C 0.177494 -0.333792 -0.181779
H7_1 H 0.393487 -0.382591 -0.263691
C4_1 C 0.157022 -0.196982 -0.222297
O15_1 O 0.374262 -0.125762 -0.341401
C1_1 C 0.093370 -0.266320 -0.168691
N3_1 N 0.104021 -0.400490 -0.117096
H11_1 H 0.088760 -0.145832 -0.215907
H19_1 H 0.310285 -0.080299 -0.301067
H5_1 H -0.023938 -0.268342 -0.117553
C8_1 C 0.137676 -0.475168 -0.145309
H9_1 H 0.012935 -0.390144 -0.034497
C13_1 C 0.031423 -0.531070 -0.054409
O14_1 O 0.249022 -0.496843 -0.239604
H16_1 H 0.008039 -0.577500 -0.126183
H17_1 H 0.082394 -0.555942 0.032243
H18_1 H -0.072410 -0.503982 0.000107
#END

# Attachment 'structure_120.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_25
_database_code_depnum_ccdc_archive 'CCDC 732903'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a                   30.314293
_cell_length_b                   8.680718
_cell_length_c                   11.593434
_cell_angle_alpha                90.000000
_cell_angle_beta                 75.474543
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.313828 0.815537 0.413506
C1_0 C 0.333617 0.947623 0.448284
C2_0 C 0.294672 0.824188 0.315569
N3_0 N 0.312793 0.682800 0.484641
C4_0 C 0.333323 1.086331 0.388982
H5_0 H 0.349683 0.941467 0.522224
C6_0 C 0.294358 0.963588 0.256076
H7_0 H 0.278716 0.723452 0.288420
C8_0 C 0.307950 0.533267 0.458050
H9_0 H 0.315416 0.705383 0.569551
C10_0 C 0.313013 1.096489 0.293391
H11_0 H 0.349178 1.187144 0.416726
H12_0 H 0.277895 0.970905 0.182896
C13_0 C 0.309909 0.421756 0.556172
O14_0 O 0.303016 0.489197 0.358847
O15_0 O 0.311138 1.233610 0.235567
H16_0 H 0.285634 0.328079 0.557545
H17_0 H 0.344211 0.371412 0.537874
H18_0 H 0.302778 0.475855 0.644028
H19_0 H 0.310210 1.324310 0.291216
C0_1 C 0.433308 0.682994 0.277454
C1_1 C 0.450527 0.676099 0.378640
C2_1 C 0.415176 0.549300 0.239993
N3_1 N 0.435440 0.815222 0.205364
C4_1 C 0.451438 0.536502 0.437069
H5_1 H 0.464164 0.779095 0.409562
C6_1 C 0.416409 0.409924 0.297780
H7_1 H 0.399874 0.554404 0.164637
C8_1 C 0.441756 0.964189 0.231129
H9_1 H 0.433663 0.792544 0.119762
C10_1 C 0.435689 0.401186 0.395332
H11_1 H 0.465388 0.531605 0.514700
H12_1 H 0.402041 0.307720 0.267361
C13_1 C 0.444270 1.074582 0.129479
O14_1 O 0.444868 1.008135 0.331931
O15_1 O 0.438814 0.264251 0.452102
H16_1 H 0.411039 1.130773 0.139761
H17_1 H 0.452821 1.017478 0.042630
H18_1 H 0.469598 1.163700 0.131534
H19_1 H 0.439253 0.173269 0.396818
#END

# Attachment 'structure_121.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_26
_database_code_depnum_ccdc_archive 'CCDC 732904'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A b a 2'
_symmetry_Int_Tables_number      41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/2,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a                   8.627178
_cell_length_b                   29.718409
_cell_length_c                   11.626238
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.433241 0.316562 0.969390
C1_0 C -0.301006 0.337621 0.924891
C2_0 C -0.426050 0.296723 1.078564
N3_0 N -0.565407 0.313357 0.897496
C4_0 C -0.162534 0.337211 0.986089
H5_0 H -0.306895 0.355055 0.842666
C6_0 C -0.287271 0.296381 1.139638
H7_0 H -0.527531 0.280261 1.114011
C8_0 C -0.716020 0.311036 0.929375
H9_0 H -0.542308 0.313523 0.810750
C10_0 C -0.153014 0.315403 1.092602
H11_0 H -0.061732 0.354623 0.952070
H12_0 H -0.281527 0.280134 1.223347
C13_0 C -0.829262 0.302111 0.833588
O14_0 O -0.758868 0.315510 1.031904
O15_0 O -0.016077 0.312298 1.151542
H16_0 H -0.895501 0.271703 0.854799
H17_0 H -0.911806 0.329949 0.827294
H18_0 H -0.773732 0.298035 0.749729
H19_0 H 0.075467 0.315172 1.097433
H18_1 H -0.375085 0.414146 1.052171
C13_1 C -0.317904 0.445835 1.075645
C8_1 C -0.204686 0.437588 1.171966
H16_1 H -0.407013 0.469367 1.105354
H17_1 H -0.261993 0.458981 0.998222
N3_1 N -0.054500 0.435157 1.139901
O14_1 O -0.247464 0.432913 1.274535
C0_1 C 0.078150 0.431211 1.210741
H9_1 H -0.032990 0.436217 1.052926
C1_1 C 0.211930 0.412386 1.162663
C2_1 C 0.084215 0.447940 1.323221
C4_1 C 0.351269 0.412577 1.222675
H5_1 H 0.207288 0.396779 1.078151
C6_1 C 0.224154 0.448806 1.382524
H7_1 H -0.020119 0.461164 1.362544
C10_1 C 0.359916 0.432383 1.331783
H11_1 H 0.453140 0.396869 1.184986
H12_1 H 0.229641 0.463056 1.468569
O15_1 O 0.496441 0.435265 1.391171
H19_1 H 0.589204 0.433409 1.337398
#END

# Attachment 'structure_122.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_27
_database_code_depnum_ccdc_archive 'CCDC 732905'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a                   30.106755
_cell_length_b                   8.710204
_cell_length_c                   11.685943
_cell_angle_alpha                90.000000
_cell_angle_beta                 106.272124
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.067170 0.678065 -0.832670
C1_0 C -0.083915 0.542334 -0.893513
C2_0 C -0.049403 0.673910 -0.708405
N3_0 N -0.066037 0.809432 -0.902912
C4_0 C -0.081001 0.404019 -0.832808
H5_0 H -0.099445 0.545060 -0.989553
C6_0 C -0.046355 0.535010 -0.647741
H7_0 H -0.036823 0.778477 -0.659814
C8_0 C -0.062472 0.959059 -0.871034
H9_0 H -0.066473 0.786055 -0.989299
C10_0 C -0.060960 0.398152 -0.709412
H11_0 H -0.095065 0.300298 -0.880938
H12_0 H -0.032121 0.532572 -0.551391
C13_0 C -0.058618 1.068386 -0.967710
O14_0 O -0.062887 1.004264 -0.769216
O15_0 O -0.056281 0.262570 -0.647677
H16_0 H -0.092050 1.125694 -1.004790
H17_0 H -0.032589 1.156073 -0.929628
H18_0 H -0.049650 1.010549 -1.041232
H19_0 H -0.060630 0.172276 -0.704093
H16_1 H -0.143376 0.893775 -0.769630
C13_1 C -0.178897 0.938776 -0.794695
C8_1 C -0.183914 1.047967 -0.699229
H17_1 H -0.202991 0.843020 -0.801674
H18_1 H -0.185195 0.992788 -0.882079
N3_1 N -0.185588 1.197748 -0.730445
O14_1 O -0.185086 1.003038 -0.597892
C0_1 C -0.186931 1.330152 -0.661541
H9_1 H -0.184962 1.219549 -0.816375
C1_1 C -0.170317 1.466232 -0.698285
C2_1 C -0.204829 1.334461 -0.563084
C4_1 C -0.171725 1.603271 -0.639073
H5_1 H -0.155114 1.464247 -0.772420
C6_1 C -0.207574 1.473364 -0.505921
H7_1 H -0.217040 1.229264 -0.532413
C10_1 C -0.191198 1.609195 -0.543684
H11_1 H -0.156872 1.705928 -0.665804
H12_1 H -0.223045 1.477144 -0.432230
O15_1 O -0.193309 1.744193 -0.485538
H19_1 H -0.189029 1.834500 -0.535570
#END

# Attachment 'structure_123.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_28
_database_code_depnum_ccdc_archive 'CCDC 732906'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a                   30.008344
_cell_length_b                   8.649133
_cell_length_c                   11.573748
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.687205 0.678359 0.751782
C1_0 C 0.666420 0.547438 0.705062
C2_0 C 0.705814 0.669355 0.862513
N3_0 N 0.689827 0.811363 0.680921
C4_0 C 0.665585 0.408889 0.765667
H5_0 H 0.650335 0.554806 0.620933
C6_0 C 0.704994 0.530175 0.923027
H7_0 H 0.722126 0.769567 0.899575
C8_0 C 0.690752 0.961686 0.713429
H9_0 H 0.687822 0.789801 0.593682
C10_0 C 0.685817 0.397829 0.874322
H11_0 H 0.648574 0.309184 0.729491
H12_0 H 0.720469 0.522723 1.007850
C13_0 C 0.690726 1.075839 0.615125
O14_0 O 0.690594 1.003294 0.817135
O15_0 O 0.687039 0.260892 0.933825
H16_0 H 0.700421 1.024616 0.532494
H17_0 H 0.712913 1.172440 0.635774
H18_0 H 0.656849 1.122193 0.604999
H19_0 H 0.686358 0.169044 0.879107
H19_1 H 0.561384 0.667208 0.645700
O15_1 O 0.561141 0.758770 0.590783
C10_1 C 0.564117 0.895789 0.649660
C4_1 C 0.547624 1.030766 0.598516
C6_1 C 0.583644 0.905150 0.759238
C1_1 C 0.547816 1.170406 0.658230
H11_1 H 0.533729 1.025464 0.511867
C2_1 C 0.583870 1.044426 0.818964
H12_1 H 0.599236 0.803657 0.796973
C0_1 C 0.564849 1.177509 0.770767
H5_1 H 0.533690 1.273017 0.619008
H7_1 H 0.599290 1.050333 0.903948
N3_1 N 0.561918 1.309812 0.841913
C8_1 C 0.557326 1.459544 0.810692
H9_1 H 0.563647 1.287820 0.929106
C13_1 C 0.554951 1.572047 0.909739
O14_1 O 0.555909 1.502298 0.707093
H16_1 H 0.544646 1.517252 0.990568
H17_1 H 0.531833 1.665524 0.888139
H18_1 H 0.588116 1.622449 0.924011
#END

# Attachment 'structure_124.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_29
_database_code_depnum_ccdc_archive 'CCDC 732907'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c a'
_symmetry_Int_Tables_number      54
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z
3 -x,y,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z
7 x,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a                   29.761189
_cell_length_b                   8.636402
_cell_length_c                   11.635311
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.933981 0.819975 0.224593
C1_0 C 0.951229 0.825553 0.336426
C2_0 C 0.915538 0.954312 0.176764
N3_0 N 0.937151 0.687957 0.153158
C4_0 C 0.952306 0.965049 0.396086
H5_0 H 0.964846 0.721683 0.375313
C6_0 C 0.916546 1.093587 0.236439
H7_0 H 0.900026 0.950454 0.092176
C8_0 C 0.941142 0.537707 0.183691
H9_0 H 0.937184 0.711104 0.066561
C10_0 C 0.936402 1.101289 0.345362
H11_0 H 0.966445 0.969288 0.482196
H12_0 H 0.901704 1.196515 0.198317
C13_0 C 0.947529 0.426056 0.085806
O14_0 O 0.939337 0.493934 0.286649
O15_0 O 0.940189 1.238332 0.404046
H16_0 H 0.915838 0.365262 0.068719
H17_0 H 0.957364 0.483926 0.006142
H18_0 H 0.972989 0.340189 0.109430
H19_0 H 0.938203 1.330035 0.349571
H9_1 H 0.818456 0.791211 0.321567
N3_1 N 0.818261 0.814771 0.408189
C0_1 C 0.821782 0.683108 0.480121
C8_1 C 0.814401 0.965029 0.439339
C1_1 C 0.841112 0.549165 0.433642
C2_1 C 0.803969 0.677763 0.591516
C13_1 C 0.805932 1.076863 0.342394
O14_1 O 0.817493 1.009039 0.541903
C4_1 C 0.840372 0.410531 0.494372
H5_1 H 0.857261 0.553689 0.349806
C6_1 C 0.803615 0.539133 0.652459
H7_1 H 0.789054 0.780708 0.628742
H16_1 H 0.836765 1.141598 0.323906
H17_1 H 0.780181 1.160155 0.368957
H18_1 H 0.795645 1.019215 0.262961
C10_1 C 0.820215 0.402975 0.602957
H11_1 H 0.855938 0.307873 0.457888
H12_1 H 0.788863 0.534789 0.737902
O15_1 O 0.816206 0.266309 0.661595
H19_1 H 0.818439 0.175010 0.607438
#END

# Attachment 'structure_125.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_30
_database_code_depnum_ccdc_archive 'CCDC 732908'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2_1/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a                   11.533210
_cell_length_b                   8.701019
_cell_length_c                   14.610415
_cell_angle_alpha                90.000000
_cell_angle_beta                 88.160740
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.226111 0.093743 0.363962
C1_0 C -0.175893 -0.038421 0.325129
C2_0 C -0.338521 0.084641 0.402733
N3_0 N -0.156448 0.227028 0.365372
C4_0 C -0.234520 -0.177727 0.326976
H5_0 H -0.089869 -0.031881 0.292524
C6_0 C -0.397167 -0.055356 0.404625
H7_0 H -0.378583 0.186345 0.432725
C8_0 C -0.188408 0.375314 0.376545
H9_0 H -0.068856 0.205738 0.363863
C10_0 C -0.345436 -0.188467 0.368198
H11_0 H -0.194357 -0.278239 0.295489
H12_0 H -0.484046 -0.062674 0.435532
C13_0 C -0.089253 0.487768 0.379264
O14_0 O -0.292360 0.417651 0.383254
O15_0 O -0.405386 -0.324532 0.372503
H16_0 H -0.110900 0.577938 0.429182
H17_0 H -0.007154 0.433554 0.396259
H18_0 H -0.077087 0.541764 0.311702
H19_0 H -0.351129 -0.416650 0.372674
C0_1 C -0.270546 0.235093 0.126434
C1_1 C -0.155923 0.242333 0.092010
C2_1 C -0.322119 0.368900 0.162037
N3_1 N -0.341196 0.102817 0.123701
C4_1 C -0.097157 0.382223 0.088586
H5_1 H -0.114133 0.138954 0.066078
C6_1 C -0.263529 0.508103 0.158918
H7_1 H -0.409090 0.363735 0.192987
C8_1 C -0.311482 -0.045549 0.109052
H9_1 H -0.428516 0.124804 0.130475
C10_1 C -0.151281 0.517016 0.119977
H11_1 H -0.009678 0.387561 0.058564
H12_1 H -0.305191 0.610242 0.187156
C13_1 C -0.412308 -0.155502 0.107959
O14_1 O -0.208204 -0.089627 0.098462
O15_1 O -0.092496 0.654069 0.113403
H16_1 H -0.491939 -0.100999 0.085448
H17_1 H -0.390278 -0.252237 0.062944
H18_1 H -0.429712 -0.200156 0.177415
H19_1 H -0.147910 0.744329 0.110768
#END

# Attachment 'structure_126.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_31
_database_code_depnum_ccdc_archive 'CCDC 732909'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a                   31.214330
_cell_length_b                   8.673460
_cell_length_c                   11.499461
_cell_angle_alpha                90.000000
_cell_angle_beta                 73.896170
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.311912 -0.180780 0.232982
C1_0 C 0.334236 -0.173014 0.109127
C2_0 C 0.290963 -0.048255 0.291898
N3_0 N 0.310139 -0.313505 0.305692
C4_0 C 0.336491 -0.033614 0.046991
H5_0 H 0.350620 -0.274744 0.062022
C6_0 C 0.292607 0.089538 0.229627
H7_0 H 0.272578 -0.054347 0.387243
C8_0 C 0.311162 -0.463771 0.274016
H9_0 H 0.308098 -0.290432 0.394719
C10_0 C 0.316202 0.099149 0.107054
H11_0 H 0.355473 -0.026368 -0.047774
H12_0 H 0.274874 0.189853 0.275398
C13_0 C 0.304615 -0.575262 0.377912
O14_0 O 0.316103 -0.507084 0.166957
O15_0 O 0.319497 0.235556 0.045171
H16_0 H 0.269749 -0.614649 0.403191
H17_0 H 0.326136 -0.675746 0.349544
H18_0 H 0.311454 -0.524471 0.457938
H19_0 H 0.315918 0.326316 0.102505
H16_1 H 0.417242 -0.135358 0.123603
C13_1 C 0.448158 -0.071957 0.117969
C8_1 C 0.440735 0.038832 0.222304
H17_1 H 0.457694 -0.013874 0.030227
H18_1 H 0.473980 -0.155161 0.123121
N3_1 N 0.436608 0.188327 0.194213
O14_1 O 0.438301 -0.005121 0.328122
C0_1 C 0.434044 0.320130 0.268245
H9_1 H 0.437146 0.211591 0.106091
C1_1 C 0.451276 0.325375 0.368314
C2_1 C 0.416726 0.455095 0.232231
C4_1 C 0.453152 0.464580 0.426755
H5_1 H 0.464406 0.221465 0.397951
C6_1 C 0.418292 0.593856 0.291297
H7_1 H 0.402030 0.451452 0.156797
C10_1 C 0.437863 0.600927 0.386852
H11_1 H 0.467436 0.468242 0.502840
H12_1 H 0.404347 0.697523 0.263366
O15_1 O 0.442567 0.737361 0.441772
H19_1 H 0.438633 0.828567 0.390566
#END

# Attachment 'structure_127.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_32
_database_code_depnum_ccdc_archive 'CCDC 732910'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a                   8.681910
_cell_length_b                   11.667539
_cell_length_c                   29.216166
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.420162 0.703453 0.936787
C1_0 C 0.415746 0.591997 0.954566
C2_0 C 0.284065 0.751849 0.919883
N3_0 N 0.552775 0.773683 0.936098
C4_0 C 0.276528 0.532638 0.957101
H5_0 H 0.521037 0.552733 0.966960
C6_0 C 0.146689 0.691308 0.921015
H7_0 H 0.286222 0.836980 0.904753
C8_0 C 0.702943 0.743470 0.934832
H9_0 H 0.530944 0.860248 0.935657
C10_0 C 0.140509 0.582048 0.940616
H11_0 H 0.272527 0.447830 0.972563
H12_0 H 0.043988 0.728482 0.905985
C13_0 C 0.813176 0.842571 0.931165
O14_0 O 0.747289 0.640885 0.935381
O15_0 O 0.005067 0.522351 0.942797
H16_0 H 0.910077 0.829190 0.954453
H17_0 H 0.856757 0.846811 0.895886
H18_0 H 0.759661 0.924927 0.938980
H19_0 H -0.085749 0.575724 0.938838
H7_1 H 0.297620 0.595470 0.849343
C2_1 C 0.292807 0.511453 0.833212
C0_1 C 0.426358 0.464017 0.814236
C6_1 C 0.154677 0.451510 0.832433
C1_1 C 0.419883 0.353865 0.795326
N3_1 N 0.559130 0.534460 0.813007
C10_1 C 0.146578 0.342888 0.812257
H12_1 H 0.053174 0.487576 0.848660
C4_1 C 0.280900 0.294173 0.794283
H5_1 H 0.522274 0.316149 0.780349
C8_1 C 0.709140 0.503295 0.814140
H9_1 H 0.536983 0.620970 0.813494
O15_1 O 0.011031 0.283012 0.810614
H11_1 H 0.276092 0.209292 0.778949
C13_1 C 0.821471 0.601653 0.811848
O14_1 O 0.752189 0.400978 0.817579
H19_1 H -0.079952 0.336045 0.815045
H16_1 H 0.913635 0.580863 0.787635
H17_1 H 0.767594 0.682683 0.802039
H18_1 H 0.873601 0.613674 0.845737
#END

# Attachment 'structure_128.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_33
_database_code_depnum_ccdc_archive 'CCDC 732911'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a                   15.023329
_cell_length_b                   8.667135
_cell_length_c                   11.561773
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.269527
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.306802 0.328428 0.911029
C1_0 C 0.271567 0.463305 0.959217
C2_0 C 0.341971 0.333979 0.799015
N3_0 N 0.312030 0.196841 0.982977
C4_0 C 0.274133 0.602188 0.899232
H5_0 H 0.241897 0.459364 1.044890
C6_0 C 0.345898 0.473652 0.739631
H7_0 H 0.369223 0.230303 0.760301
C8_0 C 0.318286 0.046934 0.952153
H9_0 H 0.314563 0.219396 1.070387
C10_0 C 0.313650 0.609554 0.789918
H11_0 H 0.245323 0.705395 0.937078
H12_0 H 0.377002 0.478870 0.654920
C13_0 C 0.333630 -0.062491 1.051631
O14_0 O 0.311374 0.002632 0.849002
O15_0 O 0.321913 0.745423 0.731062
H16_0 H 0.269701 -0.092984 1.091210
H17_0 H 0.364792 -0.168236 1.020115
H18_0 H 0.375747 -0.010714 1.118632
H19_0 H 0.312993 0.837252 0.783820
H18_1 H 0.098785 0.333537 0.886378
C13_1 C 0.055051 0.431511 0.868202
C8_1 C 0.056888 0.541234 0.969383
H16_1 H 0.075848 0.485963 0.787538
H17_1 H -0.012872 0.387706 0.854897
N3_1 N 0.055421 0.692136 0.940161
O14_1 O 0.058327 0.495867 1.072572
C0_1 C 0.058233 0.824197 1.012122
H9_1 H 0.055452 0.715823 0.853034
C1_1 C 0.099028 0.828750 1.121397
C2_1 C 0.022105 0.960057 0.966233
C4_1 C 0.105615 0.967918 1.181679
H5_1 H 0.127354 0.724372 1.158230
C6_1 C 0.027129 1.097558 1.027154
H7_1 H -0.010926 0.957748 0.882303
C10_1 C 0.070467 1.103760 1.134447
H11_1 H 0.140394 0.972037 1.264454
H12_1 H -0.002742 1.201239 0.991400
O15_1 O 0.078459 1.240034 1.193453
H19_1 H 0.067420 1.330020 1.139631
#END

# Attachment 'structure_129.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_34
_database_code_depnum_ccdc_archive 'CCDC 732912'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a                   29.866398
_cell_length_b                   8.678312
_cell_length_c                   11.573416
_cell_angle_alpha                90.000000
_cell_angle_beta                 96.299709
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.313577 -0.175513 -0.226647
C1_0 C -0.333658 -0.043387 -0.279150
C2_0 C -0.294953 -0.167492 -0.110290
N3_0 N -0.312773 -0.308223 -0.297034
C4_0 C -0.333746 0.094551 -0.218644
H5_0 H -0.349954 -0.049769 -0.367893
C6_0 C -0.294310 -0.028032 -0.050133
H7_0 H -0.280245 -0.270049 -0.068163
C8_0 C -0.310381 -0.458194 -0.265348
H9_0 H -0.315710 -0.286547 -0.384899
C10_0 C -0.312925 0.104929 -0.104479
H11_0 H -0.350747 0.194498 -0.259191
H12_0 H -0.278022 -0.020567 0.038600
C13_0 C -0.316987 -0.570189 -0.365079
O14_0 O -0.304766 -0.501387 -0.161216
O15_0 O -0.311120 0.241417 -0.044802
H16_0 H -0.296165 -0.672300 -0.345190
H17_0 H -0.352550 -0.605834 -0.375850
H18_0 H -0.309100 -0.520730 -0.447307
H19_0 H -0.310943 0.332337 -0.099615
H12_1 H -0.399519 -0.304750 -0.175912
C6_1 C -0.415393 -0.405702 -0.218131
C2_1 C -0.414944 -0.544906 -0.158811
C10_1 C -0.435307 -0.395898 -0.333147
C0_1 C -0.434180 -0.677499 -0.212545
H7_1 H -0.399186 -0.551354 -0.069588
C4_1 C -0.451990 -0.530328 -0.389158
O15_1 O -0.438332 -0.259265 -0.392826
C1_1 C -0.451657 -0.669887 -0.329755
N3_1 N -0.436737 -0.809792 -0.142494
H11_1 H -0.466072 -0.524737 -0.479740
H19_1 H -0.438080 -0.167888 -0.338079
H5_1 H -0.465921 -0.772073 -0.373217
C8_1 C -0.441778 -0.959003 -0.175062
H9_1 H -0.434755 -0.788128 -0.054784
C13_1 C -0.443511 -1.071159 -0.076362
O14_1 O -0.444117 -1.001786 -0.279127
H16_1 H -0.409947 -1.121963 -0.054483
H17_1 H -0.453246 -1.016683 0.002324
H18_1 H -0.467159 -1.163945 -0.103565
#END

# Attachment 'structure_13.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_35
_database_code_depnum_ccdc_archive 'CCDC 732913'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 2_1'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a                   16.932218
_cell_length_b                   9.469553
_cell_length_c                   8.938012
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.324785 0.318952 0.428496
C1_0 C 0.331822 0.242524 0.294674
C2_0 C 0.249743 0.335421 0.492157
N3_0 N 0.388747 0.385850 0.501389
C4_0 C 0.265332 0.183553 0.227970
H5_0 H 0.389203 0.230779 0.242743
C6_0 C 0.183410 0.276699 0.425251
H7_0 H 0.243203 0.394133 0.596167
C8_0 C 0.466397 0.381789 0.467328
H9_0 H 0.373849 0.452994 0.586818
C10_0 C 0.190635 0.198742 0.292660
H11_0 H 0.271066 0.126161 0.123114
H12_0 H 0.125695 0.290623 0.476414
C13_0 C 0.518756 0.473066 0.563425
O14_0 O 0.493693 0.308838 0.361466
O15_0 O 0.127373 0.135416 0.225820
H16_0 H 0.580190 0.439745 0.550913
H17_0 H 0.513432 0.584023 0.529035
H18_0 H 0.502132 0.466586 0.681458
H19_0 H 0.077412 0.158349 0.283231
H11_1 H 0.275843 0.524404 0.228594
C4_1 C 0.268411 0.626054 0.283411
C1_1 C 0.333838 0.698137 0.338089
C10_1 C 0.192362 0.681615 0.299644
C0_1 C 0.324503 0.827755 0.411788
H5_1 H 0.392412 0.654024 0.324705
C6_1 C 0.182894 0.811750 0.372039
O15_1 O 0.129941 0.607988 0.242261
C2_1 C 0.248377 0.883586 0.427352
N3_1 N 0.387862 0.902305 0.478056
H12_1 H 0.124154 0.856459 0.384729
H19_1 H 0.078518 0.646499 0.283981
H7_1 H 0.240417 0.984697 0.483244
C8_1 C 0.465999 0.888751 0.451615
H9_1 H 0.373054 0.973201 0.560233
C13_1 C 0.518835 0.974677 0.552123
O14_1 O 0.493759 0.808123 0.352390
H16_1 H 0.520140 0.926540 0.663898
H17_1 H 0.578712 0.976149 0.506709
H18_1 H 0.497503 1.083106 0.564593
#END

# Attachment 'structure_130.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_36
_database_code_depnum_ccdc_archive 'CCDC 732914'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a                   29.374838
_cell_length_b                   8.660830
_cell_length_c                   11.647548
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.936447 0.329928 0.941904
C1_0 C 0.954602 0.335526 1.053006
C2_0 C 0.918280 0.464688 0.894166
N3_0 N 0.937420 0.197111 0.871430
C4_0 C 0.956025 0.474842 1.112438
H5_0 H 0.968326 0.231332 1.091388
C6_0 C 0.918859 0.602916 0.954509
H7_0 H 0.902954 0.461272 0.809245
C8_0 C 0.937428 0.046914 0.902313
H9_0 H 0.937671 0.218697 0.784649
C10_0 C 0.938979 0.610321 1.063132
H11_0 H 0.971043 0.479892 1.197661
H12_0 H 0.903264 0.704945 0.917291
C13_0 C 0.938370 -0.064808 0.803081
O14_0 O 0.935652 0.003188 1.005111
O15_0 O 0.941740 0.746322 1.122616
H16_0 H 0.959398 -0.164665 0.825275
H17_0 H 0.903569 -0.105630 0.786283
H18_0 H 0.951005 -0.012292 0.723948
H19_0 H 0.938078 0.837861 1.069114
H7_1 H 0.849075 0.452596 1.051770
C2_1 C 0.832870 0.457607 1.135717
C0_1 C 0.813835 0.323940 1.183034
C6_1 C 0.832096 0.596009 1.195795
C1_1 C 0.794740 0.330545 1.293032
N3_1 N 0.812678 0.190781 1.112543
C10_1 C 0.811821 0.604256 1.304341
H12_1 H 0.848480 0.697546 1.160079
C4_1 C 0.793647 0.469847 1.352844
H5_1 H 0.779708 0.227974 1.330596
C8_1 C 0.814953 0.040693 1.143929
H9_1 H 0.812710 0.212833 1.025836
O15_1 O 0.810347 0.740047 1.364345
H11_1 H 0.778259 0.474762 1.437714
C13_1 C 0.812191 -0.072234 1.045680
O14_1 O 0.819673 -0.001778 1.246285
H19_1 H 0.815686 0.831105 1.311523
H16_1 H 0.845781 -0.124892 1.032765
H17_1 H 0.802127 -0.018352 0.964716
H18_1 H 0.788116 -0.164347 1.067269
#END

# Attachment 'structure_131.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_37
_database_code_depnum_ccdc_archive 'CCDC 732915'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A b a 2'
_symmetry_Int_Tables_number      41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/2,-y,z+1/2
8 -x+1/2,y,z+1/2
_cell_length_a                   23.215510
_cell_length_b                   14.975489
_cell_length_c                   8.718400
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.128475 0.279359 1.188145
C1_0 C -0.185635 0.265171 1.233538
C2_0 C -0.102990 0.362481 1.216772
N3_0 N -0.093038 0.214852 1.117647
C4_0 C -0.216334 0.332837 1.307821
H5_0 H -0.205662 0.200881 1.212521
C6_0 C -0.134151 0.430435 1.285181
H7_0 H -0.058417 0.373573 1.183410
C8_0 C -0.107541 0.141046 1.037357
H9_0 H -0.049863 0.230041 1.120043
C10_0 C -0.190808 0.416155 1.333501
H11_0 H -0.260128 0.320517 1.347163
H12_0 H -0.114522 0.495244 1.302649
C13_0 C -0.056747 0.089834 0.974596
O14_0 O -0.158768 0.117289 1.015200
O15_0 O -0.220773 0.482402 1.407152
H16_0 H -0.015579 0.116144 1.015248
H17_0 H -0.060493 0.019634 1.008606
H18_0 H -0.057016 0.093907 0.848824
H19_0 H -0.193634 0.531607 1.439799
H12_1 H -0.135500 0.302385 1.562861
C6_1 C -0.116063 0.339849 1.656236
C2_1 C -0.145926 0.410247 1.723388
C10_1 C -0.060744 0.317834 1.707596
C0_1 C -0.120957 0.460422 1.841514
H7_1 H -0.189069 0.426455 1.683291
C4_1 C -0.034397 0.370990 1.819258
O15_1 O -0.030604 0.246818 1.649143
C1_1 C -0.064209 0.441765 1.885297
N3_1 N -0.156233 0.522926 1.918657
H11_1 H 0.009339 0.356412 1.856658
H19_1 H -0.057140 0.201720 1.599491
H5_1 H -0.044090 0.481855 1.973728
C8_1 C -0.140578 0.590820 2.011713
H9_1 H -0.199658 0.510005 1.911838
C13_1 C -0.189411 0.636056 2.095133
O14_1 O -0.089051 0.614971 2.028356
H16_1 H -0.201892 0.697073 2.033792
H17_1 H -0.175064 0.655143 2.210213
H18_1 H -0.227457 0.593293 2.104290
#END

# Attachment 'structure_132.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_38
_database_code_depnum_ccdc_archive 'CCDC 732916'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2_1/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a                   8.624137
_cell_length_b                   11.520319
_cell_length_c                   15.083153
_cell_angle_alpha                90.000000
_cell_angle_beta                 89.898140
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.571414 0.757311 -0.125638
C1_0 C -0.702302 0.803696 -0.083450
C2_0 C -0.580523 0.646442 -0.163294
N3_0 N -0.438060 0.828521 -0.131082
C4_0 C -0.841065 0.742573 -0.081451
H5_0 H -0.694739 0.887828 -0.050924
C6_0 C -0.719908 0.585505 -0.161497
H7_0 H -0.480235 0.609636 -0.196344
C8_0 C -0.287556 0.795466 -0.131912
H9_0 H -0.459634 0.916260 -0.127300
C10_0 C -0.852322 0.633947 -0.122468
H11_0 H -0.940700 0.778307 -0.046773
H12_0 H -0.727549 0.500571 -0.192694
C13_0 C -0.172383 0.893716 -0.132583
O14_0 O -0.246665 0.691072 -0.130181
O15_0 O -0.989608 0.574314 -0.124924
H16_0 H -0.075657 0.872123 -0.176701
H17_0 H -0.223233 0.976694 -0.152289
H18_0 H -0.125706 0.904432 -0.065339
H19_0 H -1.081892 0.629288 -0.122852
H17_1 H -0.576498 0.871963 -0.323207
C13_1 C -0.672992 0.893722 -0.367246
C8_1 C -0.788171 0.795482 -0.368092
H16_1 H -0.625962 0.904687 -0.434482
H18_1 H -0.723946 0.976630 -0.347351
N3_1 N -0.938663 0.828553 -0.368886
O14_1 O -0.747280 0.691090 -0.369993
C0_1 C -1.071998 0.757379 -0.374475
H9_1 H -0.960195 0.916307 -0.372509
C1_1 C -1.081348 0.646366 -0.337070
C2_1 C -1.202623 0.803934 -0.416556
C4_1 C -1.220717 0.585431 -0.339023
H5_1 H -0.981287 0.609431 -0.304084
C6_1 C -1.341369 0.742817 -0.418705
H7_1 H -1.194862 0.888201 -0.448880
C10_1 C -1.352878 0.634016 -0.377957
H11_1 H -1.228550 0.500367 -0.308032
H12_1 H -1.440783 0.778680 -0.453308
O15_1 O -1.490130 0.574317 -0.375662
H19_1 H -1.582430 0.629272 -0.377541
#END

# Attachment 'structure_133.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_39
_database_code_depnum_ccdc_archive 'CCDC 732917'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a                   29.332361
_cell_length_b                   8.665202
_cell_length_c                   11.667258
_cell_angle_alpha                90.000000
_cell_angle_beta                 98.484192
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.067049 0.825236 0.805300
C1_0 C 0.083371 0.962127 0.860239
C2_0 C 0.050145 0.828523 0.686684
N3_0 N 0.065244 0.693646 0.876137
C4_0 C 0.080981 1.100576 0.799872
H5_0 H 0.098015 0.960574 0.951448
C6_0 C 0.047418 0.967650 0.626497
H7_0 H 0.037983 0.723030 0.642514
C8_0 C 0.061324 0.543259 0.845410
H9_0 H 0.064937 0.717099 0.962335
C10_0 C 0.061689 1.105603 0.682929
H11_0 H 0.093871 1.205548 0.844049
H12_0 H 0.033424 0.969612 0.534910
C13_0 C 0.056000 0.434020 0.943094
O14_0 O 0.062608 0.497652 0.743720
O15_0 O 0.056990 1.241717 0.622589
H16_0 H 0.089345 0.379973 0.974886
H17_0 H 0.044607 0.492719 1.016775
H18_0 H 0.031250 0.343525 0.911533
H19_0 H 0.060714 1.332680 0.677727
C0_1 C 0.190931 0.819187 0.952871
C1_1 C 0.209136 0.953357 0.910528
C2_1 C 0.173753 0.825789 1.058649
N3_1 N 0.188618 0.687690 0.880872
C4_1 C 0.208305 1.092638 0.968815
H5_1 H 0.224061 0.948707 0.830591
C6_1 C 0.172909 0.965815 1.117238
H7_1 H 0.159528 0.722833 1.092497
C8_1 C 0.182001 0.538102 0.906616
H9_1 H 0.190568 0.711278 0.795473
C10_1 C 0.189264 1.101090 1.071844
H11_1 H 0.222642 1.195152 0.934224
H12_1 H 0.157766 0.971757 1.196802
C13_1 C 0.181043 0.429314 0.805430
O14_1 O 0.177499 0.492485 1.006464
O15_1 O 0.186905 1.237945 1.129895
H16_1 H 0.159934 0.328670 0.818311
H17_1 H 0.167663 0.484316 0.722935
H18_1 H 0.216190 0.388834 0.800306
H19_1 H 0.185433 1.328469 1.074780
#END

# Attachment 'structure_134.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_40
_database_code_depnum_ccdc_archive 'CCDC 732918'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   8.709252
_cell_length_b                   9.567842
_cell_length_c                   9.913097
_cell_angle_alpha                107.469029
_cell_angle_beta                 106.669128
_cell_angle_gamma                73.086662
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.992591 0.596046 0.860400
C1_0 C 1.148761 0.507735 0.845210
C2_0 C 0.978105 0.746461 0.937716
N3_0 N 0.858463 0.527238 0.789804
C4_0 C 1.287023 0.568328 0.901515
H5_0 H 1.162388 0.389445 0.789525
C6_0 C 1.117261 0.807022 0.994414
H7_0 H 0.857888 0.815778 0.950966
C8_0 C 0.702533 0.570497 0.808771
H9_0 H 0.881710 0.436385 0.705475
C10_0 C 1.272536 0.719663 0.975032
H11_0 H 1.407011 0.497147 0.889885
H12_0 H 1.105898 0.924097 1.053620
C13_0 C 0.589614 0.472039 0.707117
O14_0 O 0.654430 0.682775 0.903944
O15_0 O 1.406455 0.783636 1.030842
H16_0 H 0.633382 0.406741 0.608701
H17_0 H 0.580099 0.391805 0.762032
H18_0 H 0.466906 0.542374 0.678376
H19_0 H 1.496767 0.730629 0.974897
H11_1 H 1.150617 0.430910 0.547539
C4_1 C 1.176708 0.312333 0.492817
C1_1 C 1.318562 0.249896 0.437965
C10_1 C 1.063969 0.225548 0.473014
C0_1 C 1.349368 0.099573 0.360476
H5_1 H 1.403955 0.318466 0.451901
C6_1 C 1.099518 0.073101 0.402609
O15_1 O 0.923219 0.291200 0.525076
C2_1 C 1.240230 0.011292 0.346931
N3_1 N 1.479562 0.032059 0.287254
H12_1 H 1.016893 0.002468 0.391341
H19_1 H 0.831496 0.236933 0.469068
H7_1 H 1.266105 -0.107404 0.292577
C8_1 C 1.619278 0.076246 0.304680
H9_1 H 1.460597 -0.060374 0.204443
C13_1 C 1.728463 -0.021964 0.202778
O14_1 O 1.657694 0.188776 0.399700
H16_1 H 1.795524 0.046389 0.180942
H17_1 H 1.659976 -0.079413 0.100448
H18_1 H 1.818528 -0.108491 0.254333
#END

# Attachment 'structure_135.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_41
_database_code_depnum_ccdc_archive 'CCDC 732919'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_Int_Tables_number      13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
_cell_length_a                   14.564000
_cell_length_b                   8.687665
_cell_length_c                   11.668165
_cell_angle_alpha                90.000000
_cell_angle_beta                 87.649331
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.366407 0.822249 -0.794164
C1_0 C -0.402046 0.825925 -0.680911
C2_0 C -0.333534 0.958600 -0.844526
N3_0 N -0.368408 0.690762 -0.865447
C4_0 C -0.408770 0.965040 -0.621960
H5_0 H -0.426759 0.720789 -0.640235
C6_0 C -0.339828 1.097082 -0.785413
H7_0 H -0.302563 0.956168 -0.930985
C8_0 C -0.373359 0.540641 -0.835713
H9_0 H -0.368734 0.714351 -0.951644
C10_0 C -0.379904 1.102476 -0.674426
H11_0 H -0.437267 0.967137 -0.534408
H12_0 H -0.311919 1.201301 -0.824490
C13_0 C -0.382453 0.431019 -0.934676
O14_0 O -0.369772 0.495509 -0.733643
O15_0 O -0.389422 1.238314 -0.615506
H16_0 H -0.434314 0.343675 -0.911868
H17_0 H -0.400902 0.489230 -1.013518
H18_0 H -0.316486 0.372748 -0.952174
H19_0 H -0.378592 1.328677 -0.669050
H17_1 H -0.195088 0.605972 -0.701714
C13_1 C -0.125093 0.563295 -0.689684
C8_1 C -0.126887 0.452175 -0.590309
H16_1 H -0.100845 0.510389 -0.770327
H18_1 H -0.081539 0.661814 -0.670484
N3_1 N -0.126921 0.302291 -0.620990
O14_1 O -0.130283 0.496304 -0.487662
C0_1 C -0.128410 0.169663 -0.550689
H9_1 H -0.126279 0.280756 -0.707626
C1_1 C -0.164205 0.034889 -0.596927
C2_1 C -0.092073 0.164198 -0.441464
C4_1 C -0.162493 -0.103075 -0.536991
H5_1 H -0.194902 0.038090 -0.680275
C6_1 C -0.088741 0.025161 -0.382501
H7_1 H -0.065040 0.268349 -0.404186
C10_1 C -0.122395 -0.110242 -0.430329
H11_1 H -0.193320 -0.205089 -0.572921
H12_1 H -0.058771 0.020394 -0.298766
O15_1 O -0.116655 -0.245862 -0.371262
H19_1 H -0.124607 -0.336973 -0.424068
#END

# Attachment 'structure_136.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_42
_database_code_depnum_ccdc_archive 'CCDC 732920'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a                   29.429554
_cell_length_b                   8.664755
_cell_length_c                   11.659178
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.564047 0.826527 0.558430
C1_0 C 0.582883 0.960547 0.605381
C2_0 C 0.545179 0.832566 0.448233
N3_0 N 0.562961 0.694066 0.629192
C4_0 C 0.581680 1.099057 0.545556
H5_0 H 0.599013 0.955897 0.689316
C6_0 C 0.543707 0.971745 0.388691
H7_0 H 0.530910 0.728779 0.410644
C8_0 C 0.563172 0.544062 0.598278
H9_0 H 0.562741 0.716321 0.715786
C10_0 C 0.561027 1.106951 0.437606
H11_0 H 0.597683 1.201088 0.581479
H12_0 H 0.528412 0.977052 0.303890
C13_0 C 0.561526 0.432236 0.697275
O14_0 O 0.565658 0.500561 0.495622
O15_0 O 0.558178 1.242768 0.378347
H16_0 H 0.548689 0.484908 0.776061
H17_0 H 0.596097 0.390707 0.714800
H18_0 H 0.540548 0.332681 0.674400
H19_0 H 0.563047 1.333881 0.431272
H17_1 H 0.653144 0.616638 0.454015
C13_1 C 0.687171 0.567596 0.440850
C8_1 C 0.685550 0.455437 0.342051
H16_1 H 0.710502 0.662010 0.420098
H18_1 H 0.697575 0.513957 0.521495
N3_1 N 0.687606 0.305145 0.373044
O14_1 O 0.681779 0.498673 0.239739
C0_1 C 0.686678 0.171892 0.302814
H9_1 H 0.687609 0.283593 0.459739
C1_1 C 0.668571 0.037273 0.350856
C2_1 C 0.704897 0.166049 0.192001
C4_1 C 0.668857 -0.100695 0.290360
H5_1 H 0.653251 0.040846 0.435669
C6_1 C 0.706079 0.026743 0.132391
H7_1 H 0.719169 0.269232 0.153688
C10_1 C 0.688462 -0.108107 0.181275
H11_1 H 0.653066 -0.202376 0.327305
H12_1 H 0.721167 0.022231 0.047297
O15_1 O 0.690056 -0.244021 0.121247
H19_1 H 0.685914 -0.335340 0.174562
#END

# Attachment 'structure_137.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_43
_database_code_depnum_ccdc_archive 'CCDC 732921'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a                   8.665316
_cell_length_b                   11.526360
_cell_length_c                   29.989060
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.566429 0.131032 0.684642
C1_0 C 0.574027 0.020533 0.665375
C2_0 C 0.699434 0.178174 0.703956
N3_0 N 0.434004 0.202559 0.683537
C4_0 C 0.713162 -0.040041 0.664470
H5_0 H 0.472654 -0.016346 0.649670
C6_0 C 0.837626 0.117348 0.703397
H7_0 H 0.694153 0.263770 0.719258
C8_0 C 0.283951 0.172043 0.680502
H9_0 H 0.457288 0.289929 0.684722
C10_0 C 0.846781 0.008531 0.682912
H11_0 H 0.719721 -0.123804 0.647797
H12_0 H 0.940240 0.154209 0.718569
C13_0 C 0.172240 0.272242 0.680641
O14_0 O 0.239833 0.068423 0.678410
O15_0 O 0.983731 -0.050402 0.680102
H16_0 H 0.226602 0.354981 0.672393
H17_0 H 0.078641 0.254969 0.657061
H18_0 H 0.121026 0.281190 0.713963
H19_0 H 1.074739 0.004600 0.682211
N3_1 N 0.564598 0.146968 0.560546
C0_1 C 0.431801 0.218011 0.559605
C8_1 C 0.714540 0.177503 0.564230
H9_1 H 0.542148 0.059776 0.557628
C1_1 C 0.300378 0.171581 0.539060
C2_1 C 0.422931 0.328424 0.578976
C13_1 C 0.827040 0.078544 0.560002
O14_1 O 0.758053 0.280536 0.569475
C4_1 C 0.161898 0.232044 0.538936
H5_1 H 0.307620 0.087593 0.522601
C6_1 C 0.283511 0.388826 0.579066
H7_1 H 0.523083 0.365302 0.595320
H16_1 H 0.775569 -0.005805 0.567478
H17_1 H 0.869895 0.076151 0.525498
H18_1 H 0.925555 0.093097 0.582110
C10_1 C 0.151105 0.340193 0.559906
H11_1 H 0.062130 0.196410 0.521827
H12_1 H 0.275872 0.472662 0.595654
O15_1 O 0.013895 0.399195 0.562045
H19_1 H -0.076935 0.343762 0.562139
#END

# Attachment 'structure_138.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_44
_database_code_depnum_ccdc_archive 'CCDC 732922'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a                   15.581235
_cell_length_b                   8.226829
_cell_length_c                   23.035090
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.069340
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.221296 0.534460 0.369463
C1_0 C -0.231616 0.578177 0.427790
C2_0 C -0.143316 0.569445 0.341918
N3_0 N -0.285058 0.461338 0.334855
C4_0 C -0.165256 0.656697 0.457371
H5_0 H -0.291964 0.552851 0.449398
C6_0 C -0.077245 0.645221 0.371626
H7_0 H -0.134002 0.534943 0.296759
C8_0 C -0.361722 0.396554 0.349375
H9_0 H -0.272919 0.466091 0.291035
C10_0 C -0.087402 0.690784 0.429669
H11_0 H -0.174284 0.692819 0.502365
H12_0 H -0.016530 0.666607 0.350171
C13_0 C -0.413707 0.339752 0.297953
O14_0 O -0.387886 0.382229 0.400671
O15_0 O -0.022884 0.767236 0.459639
H16_0 H -0.413940 0.206273 0.296979
H17_0 H -0.387793 0.383090 0.256647
H18_0 H -0.479900 0.381787 0.302979
H19_0 H 0.024365 0.802655 0.432569
H12_1 H -0.143919 0.280389 0.252425
C6_1 C -0.130366 0.321392 0.208440
C2_1 C -0.059397 0.258456 0.179250
C10_1 C -0.184937 0.432830 0.181042
C0_1 C -0.042488 0.304472 0.121934
H7_1 H -0.017599 0.171629 0.200584
C4_1 C -0.164562 0.487020 0.125146
O15_1 O -0.255394 0.489585 0.210099
C1_1 C -0.094571 0.422762 0.095971
N3_1 N 0.023021 0.237402 0.087155
H11_1 H -0.202880 0.581239 0.104809
H19_1 H -0.297987 0.545104 0.183436
H5_1 H -0.079121 0.466828 0.052672
C8_1 C 0.095869 0.159291 0.102566
H9_1 H 0.012519 0.248205 0.043368
C13_1 C 0.152001 0.111361 0.052202
O14_1 O 0.116650 0.131350 0.154370
H16_1 H 0.205302 0.198493 0.049046
H17_1 H 0.117808 0.111319 0.010736
H18_1 H 0.178652 -0.009767 0.059958
#END

# Attachment 'structure_139.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_45
_database_code_depnum_ccdc_archive 'CCDC 732923'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a                   30.018318
_cell_length_b                   8.709272
_cell_length_c                   11.695713
_cell_angle_alpha                90.000000
_cell_angle_beta                 75.709136
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.185516 1.171242 -0.840765
C1_0 C -0.168353 1.035866 -0.803393
C2_0 C -0.203807 1.166418 -0.939951
N3_0 N -0.184892 1.303492 -0.771043
C4_0 C -0.170193 0.898380 -0.861888
H5_0 H -0.152616 1.038981 -0.728965
C6_0 C -0.206594 1.027425 -0.997121
H7_0 H -0.216403 1.271251 -0.971091
C8_0 C -0.183694 1.453130 -0.802079
H9_0 H -0.184484 1.281512 -0.684997
C10_0 C -0.190121 0.891769 -0.958097
H11_0 H -0.155027 0.795784 -0.834869
H12_0 H -0.222149 1.023293 -1.071847
C13_0 C -0.181477 1.563314 -0.704454
O14_0 O -0.183311 1.497286 -0.904644
O15_0 O -0.192426 0.756975 -1.016132
H16_0 H -0.189623 1.509539 -0.617442
H17_0 H -0.146433 1.609558 -0.721213
H18_0 H -0.205321 1.658388 -0.703954
H19_0 H -0.187187 0.666670 -0.967004
H16_1 H -0.092757 1.381435 -1.002746
C13_1 C -0.059044 1.435274 -1.037849
C8_1 C -0.062108 1.544444 -1.135590
H17_1 H -0.049472 1.492701 -0.964317
H18_1 H -0.033927 1.345227 -1.072964
N3_1 N -0.065447 1.694264 -1.104279
O14_1 O -0.062209 1.498980 -1.237496
C0_1 C -0.066428 1.825894 -1.174374
H9_1 H -0.065586 1.717060 -1.018095
C1_1 C -0.082318 1.962314 -1.115016
C2_1 C -0.049504 1.829489 -1.297134
C4_1 C -0.079866 2.100394 -1.175575
H5_1 H -0.096999 1.960659 -1.020222
C6_1 C -0.046422 1.968387 -1.357446
H7_1 H -0.037669 1.724450 -1.344672
C10_1 C -0.060531 2.105578 -1.297195
H11_1 H -0.093343 2.204184 -1.128122
H12_1 H -0.032527 1.970539 -1.452491
O15_1 O -0.055888 2.241208 -1.358712
H19_1 H -0.059341 2.331693 -1.302943
#END

# Attachment 'structure_14.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_46
_database_code_depnum_ccdc_archive 'CCDC 732924'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2_1/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a                   8.367519
_cell_length_b                   8.671759
_cell_length_c                   11.480886
_cell_angle_alpha                90.000000
_cell_angle_beta                 61.059660
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.244741 0.568151 -0.370201
C1_0 C 0.327704 0.577575 -0.289722
C2_0 C 0.159058 0.699178 -0.385880
N3_0 N 0.246138 0.435140 -0.441760
C4_0 C 0.329928 0.717159 -0.230221
H5_0 H 0.395749 0.477670 -0.277235
C6_0 C 0.159999 0.837731 -0.325773
H7_0 H 0.089398 0.691562 -0.444869
C8_0 C 0.261333 0.285433 -0.416363
H9_0 H 0.233590 0.457470 -0.524856
C10_0 C 0.249344 0.849024 -0.249882
H11_0 H 0.400383 0.725285 -0.171766
H12_0 H 0.088451 0.937130 -0.335560
C13_0 C 0.240309 0.172614 -0.507732
O14_0 O 0.285613 0.242291 -0.321627
O15_0 O 0.259114 0.986260 -0.194294
H16_0 H 0.268094 0.223445 -0.602822
H17_0 H 0.330908 0.073951 -0.526099
H18_0 H 0.098761 0.130222 -0.458041
H19_0 H 0.257898 1.077166 -0.249479
#END

# Attachment 'structure_140.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_47
_database_code_depnum_ccdc_archive 'CCDC 732925'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a                   8.649247
_cell_length_b                   11.476095
_cell_length_c                   30.237784
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.569024 0.780564 0.061076
C1_0 C 0.701616 0.823564 0.040084
C2_0 C 0.576901 0.673364 0.083258
N3_0 N 0.436097 0.852244 0.059543
C4_0 C 0.839647 0.762218 0.041580
H5_0 H 0.695345 0.905182 0.021826
C6_0 C 0.716531 0.612615 0.085366
H7_0 H 0.475038 0.638737 0.099640
C8_0 C 0.285570 0.821222 0.060996
H9_0 H 0.459336 0.939949 0.057483
C10_0 C 0.849373 0.657325 0.065059
H11_0 H 0.940062 0.794432 0.023836
H12_0 H 0.723958 0.532165 0.104304
C13_0 C 0.173283 0.920249 0.054986
O14_0 O 0.242622 0.717558 0.065968
O15_0 O 0.986136 0.597790 0.068233
H16_0 H 0.133504 0.920276 0.020433
H17_0 H 0.072695 0.907133 0.076321
H18_0 H 0.223990 1.005491 0.062080
H19_0 H 1.077167 0.652828 0.065093
H17_1 H 0.613876 0.747284 0.165256
C13_1 C 0.674477 0.765601 0.196340
C8_1 C 0.788363 0.863003 0.189274
H16_1 H 0.729404 0.684554 0.206973
H18_1 H 0.588476 0.792917 0.220839
N3_1 N 0.938505 0.830211 0.188803
O14_1 O 0.746478 0.966778 0.183882
C0_1 C 1.071418 0.901810 0.185945
H9_1 H 0.960551 0.742045 0.189366
C1_1 C 1.078730 1.013633 0.204298
C2_1 C 1.204391 0.853952 0.166802
C4_1 C 1.217946 1.074391 0.204703
H5_1 H 0.976931 1.051437 0.219517
C6_1 C 1.343133 0.915056 0.167006
H7_1 H 1.198923 0.768220 0.151484
C10_1 C 1.352268 1.024873 0.186941
H11_1 H 1.223681 1.160262 0.219803
H12_1 H 1.445119 0.878071 0.151487
O15_1 O 1.488885 1.084243 0.189722
H19_1 H 1.580745 1.030305 0.185501
#END

# Attachment 'structure_141.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_48
_database_code_depnum_ccdc_archive 'CCDC 732926'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a                   8.681329
_cell_length_b                   11.682004
_cell_length_c                   29.357681
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C 0.421670 0.936780 0.313449
C1_0 C 0.286995 0.985046 0.331290
C2_0 C 0.416024 0.825849 0.295487
N3_0 N 0.554678 1.006841 0.312498
C4_0 C 0.149175 0.924773 0.330888
H5_0 H 0.290386 1.069928 0.346455
C6_0 C 0.276930 0.766442 0.294234
H7_0 H 0.519231 0.787317 0.281455
C8_0 C 0.704846 0.975910 0.313851
H9_0 H 0.533211 1.093348 0.312709
C10_0 C 0.142009 0.815581 0.311505
H11_0 H 0.047416 0.961997 0.346433
H12_0 H 0.272639 0.681307 0.279295
C13_0 C 0.816669 1.074596 0.312289
O14_0 O 0.748295 0.873754 0.316974
O15_0 O 0.006368 0.755601 0.309822
H16_0 H 0.865945 1.087256 0.346386
H17_0 H 0.910614 1.054198 0.288759
H18_0 H 0.762951 1.155211 0.302092
H19_0 H -0.084884 0.808848 0.313454
H7_1 H 0.289512 0.823796 0.401765
C2_1 C 0.286224 0.739343 0.417387
C0_1 C 0.421720 0.691319 0.434717
C6_1 C 0.148275 0.679487 0.419087
C1_1 C 0.416863 0.580402 0.452808
N3_1 N 0.554117 0.761823 0.435016
C10_1 C 0.141568 0.570711 0.439015
H12_1 H 0.045528 0.715838 0.403809
C4_1 C 0.277580 0.521306 0.455446
H5_1 H 0.521835 0.541436 0.465502
C8_1 C 0.704174 0.731304 0.434583
H9_1 H 0.532083 0.848283 0.434970
O15_1 O 0.006430 0.511126 0.441432
H11_1 H 0.273436 0.436687 0.470900
C13_1 C 0.815292 0.830203 0.434998
O14_1 O 0.747755 0.628752 0.433045
H19_1 H -0.084467 0.563720 0.436501
H16_1 H 0.860719 0.842292 0.400427
H17_1 H 0.761592 0.910366 0.445659
H18_1 H 0.911304 0.810909 0.457858
#END

# Attachment 'structure_142.cif'

##############################################
# Avant-garde Materials Simulation #
##############################################

data_49
_database_code_depnum_ccdc_archive 'CCDC 732927'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2_1/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a                   15.604864
_cell_length_b                   8.667826
_cell_length_c                   11.626933
_cell_angle_alpha                90.000000
_cell_angle_beta                 109.877250
_cell_angle_gamma                90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0_0 C -0.120142 0.428575 -0.325367
C1_0 C -0.081834 0.295457 -0.356147
C2_0 C -0.154419 0.421676 -0.228720
N3_0 N -0.125326 0.560698 -0.398483
C4_0 C -0.082223 0.156537 -0.296909
H5_0 H -0.050803 0.301286 -0.426889
C6_0 C -0.154478 0.282347 -0.169121
H7_0 H -0.182925 0.524213 -0.202422
C8_0 C -0.134619 0.710394 -0.372148
H9_0 H -0.121255 0.538524 -0.483269
C10_0 C -0.121238 0.147481 -0.205108
H11_0 H -0.050701 0.055130 -0.320314
H12_0 H -0.182452 0.277303 -0.095404
C13_0 C -0.136736 0.822142 -0.472238
O14_0 O -0.139440 0.753785 -0.271552
O15_0 O -0.126773 0.010639 -0.148863
H16_0 H -0.156195 0.767391 -0.562207
H17_0 H -0.184118 0.916021 -0.474386
H18_0 H -0.068397 0.871607 -0.452707
H19_0 H -0.126400 -0.080395 -0.203412
C1_1 C -0.351037 0.426855 -0.518705
C0_1 C -0.384060 0.433119 -0.420929
C4_1 C -0.349627 0.287277 -0.577230
H5_1 H -0.324494 0.530329 -0.546616
C2_1 C -0.419448 0.298790 -0.387515
N3_1 N -0.379355 0.565269 -0.348108
C10_1 C -0.380086 0.151290 -0.538892
H11_1 H -0.322624 0.282908 -0.651888
C6_1 C -0.417289 0.159412 -0.445234
H7_1 H -0.449198 0.303446 -0.315460
C8_1 C -0.365870 0.714395 -0.371435
H9_1 H -0.383160 0.542370 -0.263378
O15_1 O -0.373953 0.014293 -0.594937
H12_1 H -0.445137 0.056620 -0.417853
C13_1 C -0.360129 0.824331 -0.268760
O14_1 O -0.359313 0.758743 -0.470864
H19_1 H -0.372088 -0.076506 -0.539128
H16_1 H -0.426470 0.880543 -0.286469
H17_1 H -0.309551 0.913581 -0.264504
H18_1 H -0.342395 0.766432 -0.180148

