# PBE+TS, PBE+MBD, and PBE0+MBD-optimized structures.
# The optimization method and accuracy setting is given in the structure name.
# Structures corresponding to experimentally confirmed polymorphs are marked
# with "Exp" or in the case of system XXIII with "A", "B", "C", "D", "E".
# The structure labels beginning with "N" correspond to the naming convention
# used in Hoja et al. arXiv:1803.07503.
# The thermally expanded structures corresponding to 300 K according to the
# quasi-harmonic approximation are additionally labeled with "qha".


# PBE+TS (light) optimized structures:

data_XXII-Exp-N2-PBE-TS-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   12.00240
_cell_length_b                   6.75890
_cell_length_c                   12.85830
_cell_angle_alpha                90
_cell_angle_beta                 109.4240
_cell_angle_gamma                90
_cell_volume                     983.734
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S2 S 0.58449 -0.10414 0.35591
S4 S 0.48166 0.36311 0.36074
S7 S 0.84250 0.35660 0.41234
N5 N 0.70904 0.45001 0.39402
N11 N 0.92810 -0.18207 0.38738
N13 N 0.33868 -0.26177 0.11170
N14 N 0.20857 0.28608 0.12428
C1 C 0.63120 0.30543 0.37675
C0 C 0.67260 0.10937 0.37362
C3 C 0.79300 0.11210 0.39057
C6 C 0.45197 -0.00854 0.26022
C8 C 0.86697 -0.04876 0.38999
C9 C 0.41004 0.17901 0.26274
C10 C 0.38953 -0.14549 0.17798
C12 C 0.30097 0.23828 0.18500
#END

data_XXII-N1-PBE-TS-light
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
_space_group_name_Hall           'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a                   13.45680
_cell_length_b                   10.13090
_cell_length_c                   7.05340
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     961.586
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S2 S 0.29353 0.39355 0.29896
S4 S 0.53077 0.52854 0.18867
S7 S 0.51619 0.12185 0.11385
N5 N 0.56154 0.27496 0.11172
N11 N 0.25060 0.02379 0.28126
N13 N 0.16404 0.70162 0.23249
N14 N 0.42997 0.85221 0.08274
C1 C 0.49387 0.36031 0.17012
C0 C 0.39913 0.30783 0.21821
C3 C 0.39947 0.17159 0.19537
C6 C 0.32222 0.55648 0.22912
C8 C 0.31953 0.08759 0.23876
C9 C 0.41329 0.60752 0.18183
C10 C 0.23648 0.63792 0.22853
C12 C 0.42085 0.74164 0.12674
#END

data_XXII-N3-PBE-TS-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.22780
_cell_length_b                   6.72550
_cell_length_c                   14.36210
_cell_angle_alpha                90
_cell_angle_beta                 93.4360
_cell_angle_gamma                90
_cell_volume                     986.151
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S2 S 0.26902 0.61088 0.28048
S4 S 0.38033 0.14048 0.32158
S7 S 0.07006 0.15123 0.12144
N5 N 0.18577 0.05649 0.19474
N11 N -0.04274 0.68948 0.09427
N13 N 0.27229 0.75565 0.52707
N14 N 0.41777 0.19904 0.57695
C1 C 0.24589 0.20105 0.24238
C0 C 0.20033 0.39799 0.22560
C3 C 0.09707 0.39614 0.15830
C6 C 0.30884 0.50873 0.39294
C8 C 0.02188 0.55703 0.12295
C9 C 0.35437 0.31979 0.40945
C10 C 0.28869 0.64200 0.46715
C12 C 0.38610 0.25347 0.50163
#END

data_XXII-N4-PBE-TS-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.99920
_cell_length_b                   6.96920
_cell_length_c                   12.78150
_cell_angle_alpha                90
_cell_angle_beta                 94.2370
_cell_angle_gamma                90
_cell_volume                     977.096
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S2 S 0.26691 0.46504 0.33314
S4 S 0.21735 0.93447 0.38146
S7 S 0.40801 0.86066 0.11518
N5 N 0.33824 0.97521 0.20826
N11 N 0.44532 0.32370 0.07236
N13 N -0.05155 0.31821 0.36697
N14 N -0.11299 0.86957 0.41594
C1 C 0.29505 0.84970 0.27313
C0 C 0.31439 0.65196 0.25279
C3 C 0.37714 0.63141 0.16318
C6 C 0.12449 0.56299 0.36374
C8 C 0.41304 0.46154 0.11449
C9 C 0.10407 0.75332 0.38247
C10 C 0.02806 0.42903 0.36493
C12 C -0.01472 0.81768 0.40087
#END

data_XXIII-A-N85-PBE-TS-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.02390
_cell_length_b                   10.30640
_cell_length_c                   16.24500
_cell_angle_alpha                90
_cell_angle_beta                 94.3850
_cell_angle_gamma                90
_cell_volume                     1840.3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.04139 0.65504 -0.43865
Cl0 Cl -0.00348 0.95700 -0.40196
O2 O 0.63393 0.90257 0.49361
O3 O 0.48498 0.97173 0.40039
N4 N 0.50047 0.90973 0.24160
C5 C 0.20501 0.78989 -0.21713
C6 C 0.14476 0.88128 -0.26929
C7 C 0.18591 0.65763 -0.23387
C8 C 0.28542 0.83158 -0.14271
C9 C 0.06934 0.84092 -0.33746
C10 C 0.11072 0.61687 -0.30152
C11 C 0.21292 0.83629 -0.06493
C12 C 0.05243 0.70841 -0.35386
C13 C 0.29148 0.85756 0.01392
C14 C 0.33028 0.75053 0.06245
C15 C 0.32725 0.98170 0.04142
C16 C 0.40072 0.76620 0.13648
C17 C 0.39836 0.99861 0.11549
C18 C 0.43509 0.89093 0.16360
C19 C 0.60637 0.84830 0.26836
C20 C 0.65346 0.85412 0.35321
C21 C 0.67540 0.77992 0.21229
C22 C 0.76897 0.80037 0.37646
C23 C 0.58473 0.91370 0.41672
C24 C 0.78667 0.72546 0.23802
C25 C 0.83626 0.73761 0.32002
H26 H 0.15647 0.98491 -0.25776
H27 H 0.23176 0.58501 -0.19370
H28 H 0.36119 0.76257 -0.13231
H29 H 0.32519 0.92746 -0.15314
H30 H 0.09854 0.51425 -0.31531
H31 H 0.14386 0.91308 -0.07323
H32 H 0.16318 0.74423 -0.06021
H33 H 0.30024 0.65362 0.04299
H34 H 0.29938 1.06697 0.00481
H35 H 0.42571 0.68241 0.17499
H36 H 0.42442 1.09570 0.13674
H37 H 0.46026 0.96096 0.28618
H38 H 0.64128 0.77294 0.14772
H39 H 0.80448 0.81048 0.44052
H40 H 0.83665 0.67435 0.19267
H41 H 0.92679 0.70048 0.33864
H42 H 0.58242 0.95178 0.53320
#END

data_XXIII-B-N4-PBE-TS-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.08560
_cell_length_b                   7.73270
_cell_length_c                   18.14640
_cell_angle_alpha                88.9300
_cell_angle_beta                 80.9640
_cell_angle_gamma                64.8580
_cell_volume                     887.603
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.44201 1.71818 0.13439
Cl0 Cl -0.23831 1.92502 0.01298
O2 O 1.43980 0.29708 0.49973
O3 O 1.35140 0.56435 0.43476
N4 N 1.05815 0.64243 0.34908
C5 C -0.03797 1.48333 0.14787
C6 C 0.18224 1.41050 0.13026
C7 C 0.26750 1.49591 0.07391
C8 C 0.32161 1.24101 0.16928
C9 C -0.16868 1.63842 0.11164
C10 C 0.13841 1.65213 0.03823
C11 C 0.50811 1.26335 0.19465
C12 C -0.08075 1.72602 0.05736
C13 C 0.65150 1.09214 0.23207
C14 C 0.56879 1.01490 0.29239
C15 C 0.87177 1.01067 0.21025
C16 C 0.69928 0.86663 0.33110
C17 C 1.00444 0.85987 0.24786
C18 C 0.91957 0.78687 0.30899
C19 C 1.04205 0.48006 0.37428
C20 C 1.17791 0.36178 0.42372
C21 C 0.89628 0.42015 0.35111
C22 C 1.16618 0.18971 0.44548
C23 C 1.32792 0.41557 0.45266
C24 C 0.88967 0.25038 0.37334
C25 C 1.02664 0.13190 0.42008
H26 H -0.11024 1.41896 0.19052
H27 H 0.43799 1.44049 0.05756
H28 H 0.22366 1.21492 0.21749
H29 H 0.38563 1.11269 0.13123
H30 H 0.20517 1.71979 -0.00476
H31 H 0.60443 1.29183 0.14657
H32 H 0.44432 1.39107 0.23334
H33 H 0.39864 1.07444 0.31119
H34 H 0.94160 1.06487 0.16266
H35 H 0.63110 0.81640 0.38011
H36 H 1.17521 0.79734 0.22995
H37 H 1.17803 0.66337 0.36664
H38 H 0.78826 0.50979 0.31507
H39 H 1.27248 0.10143 0.48242
H40 H 0.77634 0.20854 0.35396
H41 H 1.02197 -0.00254 0.43637
H42 H 1.52493 0.35578 0.52207
#END

data_XXIII-C-N6-PBE-TS-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.52830
_cell_length_b                   11.88960
_cell_length_c                   20.24400
_cell_angle_alpha                86.8870
_cell_angle_beta                 87.0990
_cell_angle_gamma                80.1770
_cell_volume                     1781.24
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.38432 0.16778 0.50748
Cl0 Cl 0.62364 0.09111 0.37677
O4 O 0.98877 1.21297 -0.00005
O5 O 0.76392 1.14816 0.06057
N6 N 0.84727 0.96979 0.14362
C9 C 0.57775 0.84566 0.27805
C10 C 0.61914 0.72776 0.26834
C11 C 0.65437 0.92418 0.23721
C12 C 0.53553 0.64586 0.31538
C13 C 0.73922 0.69191 0.21536
C14 C 0.77659 0.88710 0.18493
C15 C 0.60010 0.51958 0.30317
C16 C 0.81655 0.76986 0.17395
C17 C 0.54124 0.43475 0.35455
C18 C 1.02313 0.96867 0.12179
C19 C 0.59594 0.31773 0.34490
C20 C 0.43657 0.46647 0.41179
C21 C 1.06831 1.05508 0.07474
C22 C 1.16574 0.88549 0.14573
C23 C 0.54821 0.23578 0.39102
C24 C 0.38801 0.38476 0.45811
C25 C 1.25084 1.05585 0.05539
C26 C 0.92948 1.14149 0.04498
C27 C 1.34308 0.88803 0.12496
C28 C 0.44372 0.26879 0.44831
C29 C 1.38791 0.97401 0.07999
H52 H 0.48541 0.87619 0.31911
H53 H 0.62108 1.01522 0.24593
H54 H 0.38736 0.66600 0.31270
H55 H 0.56447 0.66459 0.36613
H56 H 0.77357 0.60167 0.20490
H57 H 0.74876 0.50239 0.29864
H58 H 0.55598 0.50013 0.25469
H59 H 0.90466 0.73943 0.13200
H60 H 0.75991 1.03970 0.12614
H61 H 0.67823 0.28939 0.30107
H62 H 0.39115 0.55620 0.42142
H63 H 1.13536 0.81843 0.18109
H64 H 0.30542 0.41098 0.50210
H65 H 1.28141 1.12319 0.02019
H66 H 1.44889 0.82191 0.14413
H67 H 1.52780 0.97567 0.06421
H68 H 0.88160 1.26752 -0.01949
Cl2 Cl 0.08751 -0.35265 0.52255
Cl3 Cl -0.02150 -0.39022 0.37587
O7 O 0.49279 0.71633 -0.00274
O8 O 0.26798 0.64776 0.05586
N30 N 0.35307 0.46944 0.13932
C31 C 0.09048 -0.06986 0.36041
C32 C 0.03956 -0.17421 0.34669
C33 C 0.13917 -0.05594 0.42500
C34 C 0.09643 0.02101 0.30521
C35 C 0.03977 -0.26128 0.39567
C36 C 0.13747 -0.14230 0.47424
C37 C 0.13046 0.13592 0.32778
C38 C 0.08888 -0.24581 0.46006
C39 C 0.17434 0.22153 0.27403
C40 C 0.13549 0.33858 0.28597
C41 C 0.26735 0.18917 0.21434
C42 C 0.19364 0.42015 0.24180
C43 C 0.32479 0.27007 0.16948
C44 C 0.29219 0.38617 0.18354
C45 C 0.52880 0.47163 0.11867
C46 C 0.57343 0.55871 0.07206
C47 C 0.67222 0.39028 0.14385
C48 C 0.75628 0.56210 0.05444
C49 C 0.43378 0.64339 0.04151
C50 C 0.85006 0.39593 0.12528
C51 C 0.89413 0.48264 0.08062
H69 H -0.00168 -0.18865 0.29744
H70 H 0.17996 0.02302 0.43846
H71 H -0.02986 0.03289 0.27854
H72 H 0.20288 -0.01340 0.26880
H73 H 0.17397 -0.12880 0.52415
H74 H 0.24633 0.12056 0.36017
H75 H 0.01501 0.17598 0.35881
H76 H 0.06438 0.36558 0.33227
H77 H 0.29596 0.09970 0.20177
H78 H 0.16608 0.51036 0.25304
H79 H 0.39358 0.24357 0.12284
H80 H 0.26291 0.53773 0.12179
H81 H 0.64097 0.32227 0.17837
H82 H 0.78679 0.62971 0.01943
H83 H 0.95669 0.33177 0.14580
H84 H 1.03398 0.48651 0.06585
H85 H 0.38519 0.76924 -0.02299
#END

data_XXIII-D-N39-PBE-TS-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.39230
_cell_length_b                   10.80770
_cell_length_c                   14.25320
_cell_angle_alpha                90
_cell_angle_beta                 116.0270
_cell_angle_gamma                90
_cell_volume                     1853.79
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl13 Cl 0.70369 0.20335 0.75753
Cl14 Cl 0.64468 0.44888 0.61925
O167 O 0.08296 0.09024 -0.54437
O168 O 0.10393 0.02718 -0.38554
N156 N 0.28221 0.10425 -0.21752
C129 C 0.59745 0.18185 0.40707
C130 C 0.60389 0.29652 0.45494
C131 C 0.61866 0.07444 0.46828
C132 C 0.56774 0.17346 0.29214
C133 C 0.63420 0.30388 0.56179
C135 C 0.64994 0.08085 0.57508
C137 C 0.44712 0.12870 0.22791
C140 C 0.65892 0.19600 0.62244
C143 C 0.41123 0.12370 0.11183
C147 C 0.39293 0.23236 0.05242
C148 C 0.39108 0.01026 0.05934
C149 C 0.35317 0.22813 -0.05561
C151 C 0.35237 0.00457 -0.04863
C153 C 0.33165 0.11364 -0.10725
C157 C 0.30725 0.17099 -0.28610
C159 C 0.23958 0.16246 -0.39673
C160 C 0.40270 0.24743 -0.25092
C161 C 0.27168 0.22711 -0.46539
C162 C 0.13816 0.08878 -0.44093
C163 C 0.42958 0.31187 -0.32059
C165 C 0.36489 0.30164 -0.42906
H134 H 0.58871 0.38211 0.41013
H136 H 0.61226 -0.01620 0.43261
H138 H 0.57932 0.26423 0.26334
H139 H 0.62461 0.10887 0.27995
H142 H 0.66846 -0.00297 0.62237
H144 H 0.43769 0.03624 0.25535
H145 H 0.39135 0.19065 0.24427
H150 H 0.40475 0.32241 0.09051
H152 H 0.40552 -0.07543 0.10394
H154 H 0.33425 0.31382 -0.10033
H155 H 0.33818 -0.08460 -0.08807
H158 H 0.21592 0.04562 -0.25225
H164 H 0.45660 0.25381 -0.16767
H166 H 0.21959 0.21669 -0.54878
H169 H 0.50377 0.36967 -0.29005
H170 H 0.38725 0.35217 -0.48312
H171 H 0.01063 0.04088 -0.56789
#END

data_XXIII-E-PBE-TS-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   6.61030
_cell_length_b                   11.73770
_cell_length_c                   23.97810
_cell_angle_alpha                80.2560
_cell_angle_beta                 82.4130
_cell_angle_gamma                83.3160
_cell_volume                     1809.12
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.59972 0.46436 0.12233
Cl0 Cl -0.25707 0.42554 0.01783
O4 O 0.62533 0.24634 0.56109
O5 O 0.56562 0.20374 0.65687
N6 N 0.37936 0.16899 0.49901
C7 C 0.26934 0.13100 0.55020
C8 C 0.33851 0.14163 0.60305
C9 C 0.30912 0.19108 0.44469
C10 C 0.51958 0.20089 0.60507
C11 C 0.22447 0.09845 0.65484
C12 C 0.11225 0.24566 0.43608
C13 C -0.01989 0.03469 0.60407
C14 C 0.44391 0.16487 0.39719
C15 C 0.18936 0.25222 0.33329
C16 C 0.38380 0.19551 0.34248
C17 C 0.05386 0.27438 0.38137
C18 C 0.08772 0.07668 0.55261
C19 C -0.35656 0.39743 0.13409
C20 C -0.12097 0.30255 0.20146
C21 C -0.20775 0.37946 0.08831
C22 C 0.04715 0.04561 0.65594
C23 C -0.31223 0.36016 0.19001
C24 C 0.02500 0.28428 0.15503
C25 C -0.07401 0.26098 0.26202
C26 C -0.01651 0.32297 0.09921
C27 C 0.13357 0.29446 0.27358
H52 H 0.68769 0.25165 0.65468
H53 H 0.27728 0.11052 0.69437
H54 H 0.00746 0.26964 0.47214
H55 H -0.15946 -0.00646 0.60404
H56 H 0.59673 0.12189 0.40314
H57 H 0.49163 0.17485 0.30618
H58 H -0.09895 0.31800 0.37629
H59 H 0.03138 0.06933 0.51293
H60 H -0.04226 0.01622 0.69621
H61 H -0.42970 0.37683 0.22484
H62 H 0.17596 0.24058 0.16201
H63 H -0.07397 0.16574 0.27145
H64 H -0.19813 0.29629 0.29141
H65 H 0.10023 0.31042 0.06376
H66 H 0.25696 0.26111 0.24336
H67 H 0.12998 0.39010 0.26467
H68 H 0.51547 0.19916 0.50287
Cl2 Cl 0.96343 1.07240 -0.17768
Cl3 Cl 0.56938 1.00256 -0.22506
O28 O 1.07789 0.62937 0.43705
O29 O 1.13885 0.67357 0.34139
N30 N 0.87514 0.62089 0.27861
C31 C 0.85183 0.56869 0.38184
C32 C 0.77489 0.56904 0.32857
C33 C 1.03230 0.62737 0.38505
C34 C 0.49971 0.45822 0.38022
C35 C 0.75033 0.51166 0.43254
C36 C 0.59660 0.51233 0.32957
C37 C 0.57661 0.45634 0.43227
C38 C 0.80651 0.64604 0.22417
C39 C 0.60569 0.69262 0.21544
C40 C 0.94886 0.62933 0.17667
C41 C 0.55046 0.72101 0.16033
C42 C 0.69153 0.70552 0.11259
C43 C 0.89197 0.65912 0.12180
C44 C 0.60681 0.96463 -0.15347
C45 C 0.80939 0.95973 -0.07574
C46 C 0.62980 0.74007 0.05320
C47 C 0.77891 0.99518 -0.13281
C48 C 0.71755 0.85319 0.02282
C49 C 0.50113 0.86269 -0.05949
C50 C 0.46776 0.89878 -0.11633
C51 C 0.67276 0.89220 -0.03817
H69 H 1.19949 0.67756 0.43501
H70 H 0.36163 0.41651 0.37929
H71 H 0.81346 0.51151 0.47226
H72 H 0.53418 0.51235 0.28980
H73 H 0.50068 0.41260 0.47180
H74 H 0.49497 0.70998 0.25153
H75 H 1.10451 0.59226 0.18333
H76 H 0.39356 0.75703 0.15435
H77 H 1.00470 0.64452 0.08546
H78 H 0.94677 0.98274 -0.06122
H79 H 0.68133 0.66948 0.02810
H80 H 0.46132 0.75075 0.05609
H81 H 0.88524 0.84301 0.02336
H82 H 0.65951 0.92285 0.04805
H83 H 0.39202 0.80935 -0.03197
H84 H 0.33480 0.87487 -0.13260
H85 H 1.01023 0.65100 0.28375
#END

data_XXIII-N18-PBE-TS-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.69690
_cell_length_b                   10.69160
_cell_length_c                   10.84800
_cell_angle_alpha                88.4550
_cell_angle_beta                 81.4150
_cell_angle_gamma                88.2730
_cell_volume                     882.074
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl12 Cl 0.85618 1.13720 0.75541
Cl17 Cl 0.90234 1.35330 0.54240
O38 O 0.27590 0.03052 -0.02003
O39 O 0.45858 0.11473 0.09795
N27 N 0.36515 0.33523 0.20040
C1 C 0.76371 0.99088 0.57725
C0 C 0.73393 0.96235 0.45688
C2 C 0.76292 1.05595 0.36357
C3 C 0.67249 0.83267 0.43480
C4 C 0.81698 1.10912 0.60448
C6 C 0.81616 1.17465 0.39007
C8 C 0.66176 0.80431 0.29887
C11 C 0.84104 1.20271 0.51089
C14 C 0.58848 0.67869 0.27625
C18 C 0.60692 0.57088 0.35019
C19 C 0.49878 0.66750 0.17366
C20 C 0.53183 0.45834 0.32622
C22 C 0.42632 0.55575 0.14745
C24 C 0.43876 0.45008 0.22538
C28 C 0.21007 0.32306 0.15378
C30 C 0.17654 0.21262 0.08993
C31 C 0.07701 0.41839 0.16869
C32 C 0.01236 0.20074 0.04858
C33 C 0.31244 0.11601 0.05810
C34 C -0.08005 0.40535 0.12328
C36 C -0.11530 0.29509 0.06450
H5 H 0.74695 0.91969 0.65161
H7 H 0.74618 1.03742 0.26790
H9 H 0.76078 0.76418 0.47347
H10 H 0.54195 0.82128 0.49099
H13 H 0.83908 1.24638 0.31675
H15 H 0.57847 0.87653 0.26070
H16 H 0.79340 0.81182 0.24329
H21 H 0.67942 0.57317 0.42902
H23 H 0.48398 0.74904 0.11336
H25 H 0.54511 0.37661 0.38667
H26 H 0.35910 0.54950 0.06648
H29 H 0.44677 0.25748 0.19022
H35 H 0.09893 0.50321 0.21686
H37 H -0.01179 0.11473 0.00333
H40 H -0.17755 0.48176 0.13522
H41 H -0.24089 0.28368 0.03193
H42 H 0.38386 -0.02685 -0.04481
#END

data_XXIII-N31-PBE-TS-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   6.66020
_cell_length_b                   8.86870
_cell_length_c                   15.60820
_cell_angle_alpha                85.2740
_cell_angle_beta                 84.3730
_cell_angle_gamma                79.6470
_cell_volume                     900.577
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl12 Cl 1.23053 -0.50877 -0.15045
Cl17 Cl 1.65431 -0.38899 -0.20652
O38 O 0.15676 0.48605 0.58773
O39 O 0.18552 0.36907 0.46286
N27 N 0.53359 0.18864 0.41732
C1 C 1.20975 -0.34383 -0.00989
C0 C 1.27816 -0.24745 0.04347
C2 C 1.46278 -0.19562 0.01734
C3 C 1.15581 -0.19883 0.12623
C4 C 1.32264 -0.38775 -0.08671
C6 C 1.57651 -0.23885 -0.05912
C8 C 0.97805 -0.06326 0.11249
C11 C 1.50758 -0.33531 -0.11173
C14 C 0.86681 -0.00327 0.19502
C18 C 0.94184 0.10507 0.23811
C19 C 0.68399 -0.04987 0.23010
C20 C 0.83704 0.16773 0.31208
C22 C 0.57788 0.01101 0.30451
C24 C 0.65299 0.12104 0.34616
C28 C 0.60032 0.22405 0.49234
C30 C 0.46821 0.32258 0.55026
C31 C 0.79955 0.16239 0.51605
C32 C 0.54181 0.35745 0.62672
C33 C 0.26117 0.39352 0.53026
C34 C 0.86669 0.19770 0.59194
C36 C 0.73855 0.29690 0.64776
H5 H 1.06724 -0.38683 0.00878
H7 H 1.51971 -0.12107 0.05796
H9 H 1.09327 -0.29682 0.15926
H10 H 1.25857 -0.16589 0.16970
H13 H 1.72101 -0.19929 -0.07848
H15 H 1.03913 0.03104 0.07450
H16 H 0.86871 -0.09870 0.07299
H21 H 1.08260 0.14539 0.21223
H23 H 0.62276 -0.13589 0.19913
H25 H 0.89300 0.25745 0.34166
H26 H 0.43517 -0.02576 0.33053
H29 H 0.38147 0.23031 0.41089
H35 H 0.90138 0.08806 0.47249
H37 H 0.44028 0.43562 0.66860
H40 H 1.02162 0.14857 0.60819
H41 H 0.79444 0.32715 0.70604
H42 H 0.01971 0.53797 0.56505
#END

data_XXIII-N42-PBE-TS-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.47090
_cell_length_b                   9.50100
_cell_length_c                   14.36500
_cell_angle_alpha                96.3890
_cell_angle_beta                 102.1670
_cell_angle_gamma                113.0950
_cell_volume                     895.274
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl12 Cl -0.23048 0.55605 -0.02379
Cl17 Cl -0.33874 0.18991 -0.04812
O38 O 1.21299 1.13317 0.10127
O39 O 0.89762 0.95286 0.08911
N27 N 0.77342 0.93510 0.24960
C1 C -0.15513 0.56536 0.17010
C0 C -0.15141 0.50097 0.25305
C2 C -0.20811 0.33932 0.24074
C3 C -0.08626 0.60277 0.35343
C4 C -0.21805 0.47083 0.07702
C6 C -0.26760 0.24456 0.14853
C8 C 0.12376 0.62718 0.41546
C11 C -0.27178 0.30990 0.06625
C14 C 0.29130 0.70968 0.37079
C18 C 0.35271 0.62392 0.30907
C19 C 0.38468 0.87353 0.38645
C20 C 0.51029 0.69886 0.26922
C22 C 0.54279 0.94983 0.34702
C24 C 0.61164 0.86295 0.29029
C28 C 0.96588 1.04598 0.29816
C30 C 1.11325 1.10892 0.24613
C31 C 1.02713 1.10090 0.40070
C32 C 1.30913 1.22310 0.29763
C33 C 1.06581 1.05862 0.13985
C34 C 1.22239 1.21175 0.44916
C36 C 1.36525 1.27536 0.39796
H5 H -0.10803 0.69095 0.17686
H7 H -0.20431 0.28623 0.30426
H9 H -0.19937 0.54980 0.39257
H10 H -0.08278 0.71799 0.34704
H13 H -0.31302 0.11908 0.13917
H15 H 0.12062 0.51272 0.42470
H16 H 0.15305 0.69549 0.48860
H21 H 0.27720 0.49624 0.29261
H23 H 0.33375 0.94390 0.43002
H25 H 0.55559 0.62984 0.22150
H26 H 0.61067 1.07728 0.35969
H29 H 0.75454 0.89318 0.17743
H35 H 0.91879 1.05297 0.44185
H37 H 1.41685 1.26929 0.25582
H40 H 1.26582 1.24847 0.52837
H41 H 1.51710 1.36409 0.43661
H42 H 1.16590 1.09498 0.02723
#END

data_XXIII-N70-PBE-TS-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.03510
_cell_length_b                   10.39040
_cell_length_c                   14.23020
_cell_angle_alpha                90
_cell_angle_beta                 106.4760
_cell_angle_gamma                90
_cell_volume                     1848.2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl10 Cl -0.67670 0.06821 -0.16423
Cl98 Cl -0.65523 0.37250 -0.18659
O124 O 0.56204 0.41111 0.42117
O125 O 0.39483 0.48422 0.40610
N113 N 0.24154 0.43317 0.24072
C86 C -0.34930 0.26095 -0.07245
C87 C -0.44164 0.33532 -0.10904
C88 C -0.36036 0.12740 -0.06466
C89 C -0.24009 0.32164 -0.04028
C90 C -0.54208 0.27708 -0.13889
C92 C -0.46030 0.06881 -0.09428
C94 C -0.21071 0.36967 0.06693
C97 C -0.55179 0.14342 -0.13123
C100 C -0.09210 0.38998 0.10993
C104 C -0.02392 0.28251 0.12928
C105 C -0.04657 0.51192 0.13368
C106 C 0.08555 0.29546 0.17140
C108 C 0.06354 0.52635 0.17548
C110 C 0.13024 0.41819 0.19441
C114 C 0.32197 0.37959 0.20945
C116 C 0.43103 0.37888 0.26978
C117 C 0.30041 0.32656 0.11410
C118 C 0.51208 0.32950 0.23164
C119 C 0.46059 0.42848 0.36978
C120 C 0.38187 0.27887 0.07964
C122 C 0.48909 0.28065 0.13765
H91 H -0.43636 0.43944 -0.11543
H93 H -0.28948 0.06780 -0.03570
H95 H -0.18075 0.24996 -0.04729
H96 H -0.23486 0.40216 -0.08884
H99 H -0.46832 -0.03504 -0.09029
H101 H -0.25500 0.45855 0.07062
H102 H -0.23753 0.29762 0.11193
H107 H -0.05826 0.18630 0.11423
H109 H -0.09755 0.59725 0.12048
H111 H 0.13633 0.21044 0.18918
H112 H 0.09786 0.62177 0.19440
H115 H 0.26591 0.47565 0.30821
H121 H 0.21842 0.32640 0.06687
H123 H 0.59425 0.33153 0.27830
H126 H 0.36135 0.24072 0.00546
H127 H 0.55287 0.24513 0.10902
H128 H 0.57474 0.45147 0.48887
#END

data_XXIV-Exp-N2-PBE-TS-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   4.07720
_cell_length_b                   21.02620
_cell_length_c                   10.02240
_cell_angle_alpha                90
_cell_angle_beta                 98.8480
_cell_angle_gamma                90
_cell_volume                     848.976
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S20 S 0.77122 0.07052 0.57476
O22 O 0.77088 -0.06233 0.91772
O23 O 0.94152 -0.03767 0.71813
N24 N 0.69548 0.13903 0.35519
N25 N 0.46956 0.18812 0.52503
C26 C 0.79980 -0.02361 0.81567
C27 C 0.64422 0.03842 0.82603
C28 C 0.61910 0.08232 0.72696
C29 C 0.62834 0.13964 0.48082
H31 H 0.88981 -0.10531 0.91206
H32 H 0.53717 0.04910 0.91653
H33 H 0.49594 0.12717 0.74238
H34 H 0.64882 0.17893 0.29747
H35 H 0.82960 0.10226 0.31997
H36 H 0.37516 0.22256 0.45519
H37 H 0.40957 0.19179 0.62048
Cl1 Cl 0.13750 0.27511 0.28763
O10 O 0.92204 0.17030 0.06574
H18 H 0.95580 0.18627 -0.02376
H19 H 1.00026 0.20484 0.13012
#END

data_XXV-Exp-N6-PBE-TS-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.41770
_cell_length_b                   27.21950
_cell_length_c                   7.99460
_cell_angle_alpha                90
_cell_angle_beta                 110.3480
_cell_angle_gamma                90
_cell_volume                     2125.52
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N56 N 0.57364 0.18008 0.67769
N57 N 0.35788 0.14307 0.50013
C64 C 0.55165 0.14282 0.38589
C65 C 0.62406 0.17200 0.53443
C66 C 0.74813 0.19364 0.54176
C67 C 0.60585 0.13571 0.24974
C68 C 0.41531 0.12043 0.37155
C69 C 0.79931 0.18666 0.40418
C70 C 0.46993 0.14432 0.67721
C71 C 0.51577 0.22959 0.67712
C72 C 0.72875 0.15763 0.25469
C73 C 0.37388 0.23407 0.53828
C74 C 0.78133 0.15154 0.10277
C75 C 0.30297 0.19237 0.45008
C76 C 0.31091 0.28004 0.49494
C77 C 0.17482 0.19769 0.31575
C78 C 0.18071 0.28594 0.36663
C79 C 0.11477 0.24381 0.27469
C80 C 0.11312 0.33556 0.33016
H90 H 0.80413 0.21568 0.65844
H91 H 0.54987 0.11244 0.13620
H92 H 0.42511 0.08069 0.39908
H93 H 0.33985 0.12407 0.23671
H94 H 0.89668 0.20348 0.41283
H95 H 0.42661 0.15457 0.77937
H96 H 0.51398 0.10740 0.70619
H97 H 0.58499 0.25699 0.65391
H98 H 0.51240 0.23714 0.81080
H99 H 0.89341 0.15361 0.14874
H100 H 0.75056 0.11629 0.03407
H101 H 0.74075 0.18013 0.00036
H102 H 0.36625 0.31218 0.56565
H103 H 0.12312 0.16533 0.24262
H104 H 0.01505 0.24695 0.16897
H105 H 0.02036 0.33651 0.36635
H106 H 0.18148 0.36463 0.40680
H107 H 0.08242 0.34509 0.18822
O2 O 0.61737 0.03365 0.65146
O3 O 0.81571 0.06713 0.79937
O4 O 1.10327 0.07365 0.22658
O5 O 1.15275 0.09280 0.51890
O6 O 0.71123 -0.03864 -0.03560
O7 O 0.55971 -0.04911 0.09444
N25 N 0.73393 0.04740 0.66592
N26 N 0.66518 -0.03045 0.08402
C27 C 0.77801 0.03947 0.51102
C28 C 0.90151 0.05984 0.51450
C29 C 0.69554 0.01132 0.36917
C30 C 0.94394 0.05227 0.36882
C31 C 0.74335 0.00330 0.22915
C32 C 0.86460 0.02369 0.22451
C33 C 1.07533 0.07397 0.36363
H52 H 0.96324 0.08110 0.62935
H53 H 0.59942 -0.00442 0.36838
H54 H 0.89820 0.01727 0.11168
H55 H 1.24037 0.11210 0.50665
#END

data_XXVI-Exp-N1-PBE-TS-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   10.29600
_cell_length_b                   10.95680
_cell_length_c                   13.90210
_cell_angle_alpha                79.3660
_cell_angle_beta                 73.8660
_cell_angle_gamma                64.0160
_cell_volume                     1350.67
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.06300 0.66296 0.12232
Cl0 Cl 0.30024 0.16583 0.14418
O2 O 0.48352 0.67992 -0.07711
O3 O 0.30503 0.21241 0.42984
N4 N 0.37174 0.66236 0.08894
N5 N 0.36235 0.33171 0.28148
C6 C 0.59241 0.47146 0.28133
C7 C 0.73951 0.45149 0.22529
C8 C 0.57441 0.41709 0.38289
C9 C 0.46969 0.54419 0.23420
C10 C 0.86077 0.38144 0.27269
C11 C 0.75895 0.50410 0.12385
C12 C 0.69470 0.34897 0.42678
C13 C 0.49519 0.59300 0.13318
C14 C 0.31557 0.56804 0.29174
C15 C 0.83897 0.33185 0.37180
C16 C 0.64115 0.57285 0.07827
C17 C 0.26652 0.46359 0.31312
C18 C 0.21426 0.70044 0.32537
C19 C 0.36912 0.69988 -0.01027
C20 C 0.11813 0.48825 0.36380
C21 C 0.06451 0.72386 0.37706
C22 C 0.25820 0.80997 0.31187
C23 C 0.22002 0.77618 -0.03655
C24 C 0.01963 0.61499 0.39440
C25 C 0.36843 0.21529 0.34016
C26 C -0.03553 0.85490 0.40970
C27 C 0.15826 0.93635 0.34479
C28 C 0.22067 0.86359 -0.12446
C29 C 0.08309 0.77142 0.01366
C30 C 0.46341 0.08425 0.28985
C31 C 0.00980 0.95976 0.39241
C32 C 0.09331 0.94429 -0.15978
C33 C -0.04579 0.85144 -0.02119
C34 C 0.57204 -0.01647 0.33790
C35 C 0.44509 0.05271 0.20233
C36 C -0.04109 0.93872 -0.10749
C37 C 0.66217 -0.14217 0.29831
C38 C 0.53488 -0.07319 0.16195
C39 C 0.64410 -0.16994 0.20994
H40 H 0.46393 0.43014 0.42650
H41 H 0.97171 0.36754 0.22908
H42 H 0.87072 0.48860 0.08096
H43 H 0.67851 0.30816 0.50473
H44 H 0.93220 0.27906 0.40834
H45 H 0.65751 0.61068 0.00000
H46 H 0.27195 0.67493 0.13662
H47 H 0.08320 0.40511 0.37737
H48 H 0.43230 0.32367 0.21112
H49 H 0.37283 0.79259 0.27630
H50 H -0.09397 0.63267 0.43384
H51 H -0.14800 0.86998 0.45042
H52 H 0.19422 1.01868 0.33481
H53 H 0.32575 0.86799 -0.16398
H54 H -0.06855 1.06044 0.41623
H55 H 0.09858 1.01203 -0.22730
H56 H -0.14985 0.84625 0.02070
H57 H 0.58421 0.00604 0.40731
H58 H -0.14248 1.00183 -0.13372
H59 H 0.74573 -0.21900 0.33645
H60 H 0.51712 -0.09589 0.09471
H61 H 0.71256 -0.26875 0.17928
#END


# PBE+MBD (light) optimized structures:

data_XXII-Exp-N2-PBE-MBD-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   12.14060
_cell_length_b                   6.76040
_cell_length_c                   12.85130
_cell_angle_alpha                90
_cell_angle_beta                 109.9460
_cell_angle_gamma                90
_cell_volume                     991.503
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.01559 0.14075 0.36154
S0 S 0.08493 0.60895 0.35456
S2 S 0.34183 0.14935 0.41480
N3 N 0.20956 0.05540 0.39552
N4 N 0.42541 0.68767 0.38794
N5 N -0.16269 0.76364 0.11108
N6 N -0.29035 0.21633 0.12695
C7 C 0.13208 0.19962 0.37740
C8 C 0.17271 0.39579 0.37413
C9 C 0.29217 0.39369 0.39217
C10 C -0.04752 0.51178 0.26011
C11 C 0.36509 0.55453 0.39125
C12 C -0.08847 0.32423 0.26341
C13 C -0.11115 0.64819 0.17786
C14 C -0.19791 0.26457 0.18690
#END

data_XXII-N1-PBE-MBD-light
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
_space_group_name_Hall           'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a                   13.52590
_cell_length_b                   10.13090
_cell_length_c                   7.11700
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     975.239
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.52865 0.53276 0.30902
S0 S 0.29376 0.39934 0.19619
S2 S 0.51282 0.12612 0.38519
N3 N 0.55844 0.27898 0.38747
N4 N 0.24779 0.02996 0.22028
N5 N 0.16257 0.70376 0.27256
N6 N 0.42811 0.85709 0.41605
C7 C 0.49162 0.36465 0.32827
C8 C 0.39742 0.31254 0.27973
C9 C 0.39694 0.17636 0.30352
C10 C 0.32136 0.56142 0.27092
C11 C 0.31699 0.09304 0.26112
C12 C 0.41201 0.61235 0.31732
C13 C 0.23547 0.64157 0.27471
C14 C 0.41962 0.74632 0.37273
#END

data_XXII-N3-PBE-MBD-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.27790
_cell_length_b                   6.71710
_cell_length_c                   14.37610
_cell_angle_alpha                90
_cell_angle_beta                 93.2660
_cell_angle_gamma                90
_cell_volume                     990.881
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.37917 0.14070 0.32213
S0 S 0.26966 0.61322 0.28213
S2 S 0.07239 0.15595 0.12135
N3 N 0.18640 0.05948 0.19490
N4 N -0.03897 0.69560 0.09574
N5 N 0.27408 0.75550 0.52865
N6 N 0.41856 0.19810 0.57714
C7 C 0.24616 0.20333 0.24304
C8 C 0.20167 0.40104 0.22647
C9 C 0.09975 0.40079 0.15880
C10 C 0.30932 0.50932 0.39408
C11 C 0.02546 0.56266 0.12395
C12 C 0.35404 0.31976 0.41017
C13 C 0.29019 0.64236 0.46846
C14 C 0.38656 0.25292 0.50202
#END

data_XXII-N4-PBE-MBD-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.01120
_cell_length_b                   6.96850
_cell_length_c                   12.81720
_cell_angle_alpha                90
_cell_angle_beta                 93.3100
_cell_angle_gamma                90
_cell_volume                     981.843
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.22042 0.42977 0.38300
S0 S 0.26370 -0.03924 0.32848
S2 S 0.41384 0.36013 0.11602
N3 N 0.34416 0.47317 0.21040
N4 N 0.44498 -0.17845 0.06928
N5 N -0.05569 -0.17872 0.36391
N6 N -0.10985 0.37448 0.42079
C7 C 0.29799 0.34674 0.27355
C8 C 0.31464 0.14927 0.25064
C9 C 0.37868 0.12997 0.16110
C10 C 0.12282 0.06185 0.36173
C11 C 0.41336 -0.03983 0.11148
C12 C 0.10490 0.25197 0.38294
C13 C 0.02506 -0.06970 0.36249
C14 C -0.01265 0.31930 0.40378
#END

data_XXIII-A-N85-PBE-MBD-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.02880
_cell_length_b                   10.49580
_cell_length_c                   16.23120
_cell_angle_alpha                90
_cell_angle_beta                 94.2890
_cell_angle_gamma                90
_cell_volume                     1873.6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.03282 0.65223 -0.43574
Cl0 Cl 0.00598 0.94976 -0.40352
O2 O 0.63571 0.90705 0.49447
O3 O 0.48831 0.97391 0.40010
N4 N 0.50646 0.91192 0.24177
C5 C 0.21403 0.79149 -0.21627
C6 C 0.15468 0.87958 -0.27007
C7 C 0.19386 0.66114 -0.23072
C8 C 0.29351 0.83416 -0.14199
C9 C 0.07875 0.83776 -0.33744
C10 C 0.11862 0.61888 -0.29775
C11 C 0.21948 0.84325 -0.06502
C12 C 0.06101 0.70715 -0.35167
C13 C 0.29732 0.86349 0.01404
C14 C 0.34363 0.75777 0.05903
C15 C 0.32547 0.98526 0.04529
C16 C 0.41427 0.77237 0.13303
C17 C 0.39675 1.00129 0.11936
C18 C 0.44134 0.89477 0.16383
C19 C 0.61158 0.85073 0.26915
C20 C 0.65662 0.85560 0.35453
C21 C 0.68218 0.78430 0.21345
C22 C 0.77076 0.80043 0.37885
C23 C 0.58764 0.91631 0.41726
C24 C 0.79241 0.72932 0.24006
C25 C 0.83898 0.73836 0.32291
H26 H 0.16762 0.98184 -0.26057
H27 H 0.23878 0.59114 -0.18901
H28 H 0.36801 0.76508 -0.12976
H29 H 0.33532 0.92703 -0.15336
H30 H 0.10557 0.51749 -0.30955
H31 H 0.15246 0.92058 -0.07441
H32 H 0.16741 0.75434 -0.06011
H33 H 0.32002 0.66205 0.03670
H34 H 0.29073 1.06948 0.01171
H35 H 0.44550 0.68890 0.16848
H36 H 0.41655 1.09679 0.14340
H37 H 0.46609 0.96242 0.28639
H38 H 0.65000 0.77923 0.14839
H39 H 0.80464 0.80897 0.44342
H40 H 0.84404 0.68012 0.19489
H41 H 0.92814 0.69920 0.34260
H42 H 0.58239 0.95429 0.53374
#END

data_XXIII-B-N4-PBE-MBD-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.17800
_cell_length_b                   7.77980
_cell_length_c                   18.27290
_cell_angle_alpha                87.8520
_cell_angle_beta                 81.5900
_cell_angle_gamma                64.7600
_cell_volume                     912.723
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.92758 1.20992 0.13369
Cl0 Cl -0.73893 1.42305 0.01181
O2 O 0.93916 -0.20106 0.50204
O3 O 0.85326 0.06363 0.43452
N4 N 0.56616 0.14018 0.34710
C5 C -0.30965 0.90751 0.12824
C6 C -0.52587 0.97675 0.14594
C7 C -0.23047 0.99875 0.07295
C8 C -0.16698 0.73696 0.16630
C9 C -0.65913 1.13323 0.11036
C10 C -0.36207 1.15558 0.03759
C11 C 0.00439 0.76887 0.19746
C12 C -0.57749 1.22491 0.05641
C13 C 0.15112 0.59719 0.23396
C14 C 0.07561 0.51690 0.29459
C15 C 0.36658 0.51663 0.21055
C16 C 0.20928 0.36532 0.33174
C17 C 0.50231 0.36333 0.24687
C18 C 0.42491 0.28682 0.30811
C19 C 0.55102 -0.02187 0.37290
C20 C 0.68463 -0.13961 0.42356
C21 C 0.40921 -0.08244 0.34871
C22 C 0.67404 -0.31175 0.44567
C23 C 0.83047 -0.08474 0.45327
C24 C 0.40380 -0.25236 0.37129
C25 C 0.53783 -0.36987 0.41958
H26 H -0.59291 0.90819 0.18811
H27 H -0.06285 0.94714 0.05711
H28 H -0.26002 0.69708 0.21120
H29 H -0.09216 0.61539 0.12660
H30 H -0.30022 1.22732 -0.00484
H31 H 0.09532 0.81202 0.15296
H32 H -0.07097 0.88955 0.23783
H33 H -0.09096 0.57703 0.31473
H34 H 0.43016 0.57407 0.16284
H35 H 0.14806 0.31076 0.38071
H36 H 0.66959 0.30162 0.22784
H37 H 0.68294 0.16213 0.36556
H38 H 0.30448 0.00667 0.31119
H39 H 0.77849 -0.40009 0.48353
H40 H 0.29482 -0.29599 0.35068
H41 H 0.53382 -0.50425 0.43643
H42 H 1.02342 -0.14236 0.52401
#END

data_XXIII-C-N6-PBE-MBD-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.51770
_cell_length_b                   11.90610
_cell_length_c                   20.39970
_cell_angle_alpha                86.7100
_cell_angle_beta                 87.0110
_cell_angle_gamma                80.9810
_cell_volume                     1798.63
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.58466 -0.35581 0.52025
Cl0 Cl 0.48024 -0.39336 0.37432
O4 O 0.99111 0.71651 -0.00258
O5 O 0.76734 0.64866 0.05782
N6 N 0.85303 0.47111 0.14095
C7 C 0.58960 -0.07159 0.36000
C8 C 0.54002 -0.17636 0.34595
C9 C 0.63536 -0.05730 0.42442
C10 C 0.59672 0.01926 0.30527
C11 C 0.53956 -0.26380 0.39442
C12 C 0.63343 -0.14419 0.47313
C13 C 0.63456 0.13334 0.32749
C14 C 0.58653 -0.24824 0.45858
C15 C 0.67519 0.21989 0.27395
C16 C 0.63234 0.33641 0.28537
C17 C 0.77058 0.18918 0.21496
C18 C 0.68998 0.41912 0.24166
C19 C 0.82780 0.27121 0.17066
C20 C 0.79202 0.38687 0.18443
C21 C 1.02826 0.47418 0.11958
C22 C 1.07251 0.56084 0.07250
C23 C 1.17180 0.39448 0.14468
C24 C 1.25519 0.56494 0.05415
C25 C 0.93289 0.64446 0.04245
C26 C 1.34942 0.40090 0.12543
C27 C 1.39314 0.48681 0.08004
H52 H 0.49957 -0.19046 0.29682
H53 H 0.67414 0.02235 0.43804
H54 H 0.46939 0.03155 0.27937
H55 H 0.70153 -0.01488 0.26868
H56 H 0.66899 -0.13106 0.52289
H57 H 0.75340 0.11775 0.35823
H58 H 0.52190 0.17192 0.35975
H59 H 0.55825 0.36236 0.33094
H60 H 0.80159 0.10004 0.20253
H61 H 0.65932 0.50899 0.25263
H62 H 0.89945 0.24602 0.12467
H63 H 0.76276 0.53855 0.12360
H64 H 1.14050 0.32743 0.17997
H65 H 1.28588 0.63212 0.01877
H66 H 1.45637 0.33830 0.14620
H67 H 1.53282 0.49129 0.06454
H68 H 0.88334 0.76852 -0.02279
Cl2 Cl 0.13016 0.09522 0.37640
Cl3 Cl -0.11294 0.16816 0.50542
O28 O 0.48848 1.21523 -0.00211
O29 O 0.26429 1.15110 0.05991
N30 N 0.34680 0.97512 0.14354
C31 C 0.08037 0.84832 0.27815
C32 C 0.12063 0.73104 0.26820
C33 C 0.15625 0.92775 0.23739
C34 C 0.04093 0.64839 0.31606
C35 C 0.23725 0.69672 0.21458
C36 C 0.27619 0.89210 0.18483
C37 C 0.09886 0.52309 0.30228
C38 C 0.31399 0.77562 0.17331
C39 C 0.04288 0.43782 0.35392
C40 C 0.52229 0.97456 0.12132
C41 C 0.10015 0.32162 0.34471
C42 C -0.06270 0.46810 0.41063
C43 C 0.56808 1.06016 0.07373
C44 C 0.66424 0.89283 0.14559
C45 C 0.05308 0.23879 0.39046
C46 C -0.11019 0.38550 0.45670
C47 C 0.75079 1.06158 0.05435
C48 C 0.42972 1.14487 0.04377
C49 C 0.84183 0.89613 0.12491
C50 C -0.05286 0.27029 0.44709
C51 C 0.88726 0.98127 0.07933
H69 H -0.01044 0.87763 0.31945
H70 H 0.12420 1.01831 0.24645
H71 H -0.10756 0.66935 0.31697
H72 H 0.07981 0.66456 0.36570
H73 H 0.26879 0.60707 0.20336
H74 H 0.24697 0.50535 0.29526
H75 H 0.04712 0.50550 0.25494
H76 H 0.39993 0.74688 0.13089
H77 H 0.25963 1.04404 0.12590
H78 H 0.18350 0.29478 0.30126
H79 H -0.11046 0.55722 0.41992
H80 H 0.63269 0.82665 0.18142
H81 H -0.19381 0.41046 0.50029
H82 H 0.78252 1.12835 0.01886
H83 H 0.94747 0.83173 0.14487
H84 H 1.02722 0.98375 0.06336
H85 H 0.38123 1.26857 -0.02176
#END

data_XXIII-D-N39-PBE-MBD-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.52990
_cell_length_b                   10.89260
_cell_length_c                   14.24490
_cell_angle_alpha                90
_cell_angle_beta                 116.1590
_cell_angle_gamma                90
_cell_volume                     1884.33
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl12 Cl 0.64374 0.05493 1.12008
Cl13 Cl 0.70513 0.29929 1.25836
O131 O 0.08014 0.40741 -0.04492
O132 O 0.10385 0.47383 0.11390
N133 N 0.28055 0.39714 0.28206
C134 C 0.59706 0.31913 0.90680
C135 C 0.60315 0.20567 0.95514
C136 C 0.61973 0.42588 0.96798
C137 C 0.56577 0.32729 0.79147
C138 C 0.63421 0.19862 1.06238
C139 C 0.65160 0.41981 1.07512
C140 C 0.44622 0.37212 0.72835
C141 C 0.66003 0.30582 1.12293
C142 C 0.40972 0.37794 0.61206
C143 C 0.39400 0.27039 0.55277
C144 C 0.38648 0.49048 0.55909
C145 C 0.35399 0.27457 0.44445
C146 C 0.34748 0.49620 0.45085
C147 C 0.32976 0.38811 0.39240
C148 C 0.30619 0.33212 0.21354
C149 C 0.23805 0.33921 0.10268
C150 C 0.40263 0.25907 0.24890
C151 C 0.27014 0.27546 0.03402
C152 C 0.13676 0.41121 0.05848
C153 C 0.43024 0.19672 0.17916
C154 C 0.36449 0.20452 0.07054
H155 H 0.58652 0.12057 0.91027
H156 H 0.61414 0.51562 0.93194
H157 H 0.57634 0.23708 0.76213
H158 H 0.62162 0.39137 0.77845
H159 H 0.67108 0.50300 1.12256
H160 H 0.43736 0.46354 0.75685
H161 H 0.39113 0.31018 0.74459
H162 H 0.40894 0.18096 0.59147
H163 H 0.39828 0.57545 0.60349
H164 H 0.33735 0.18948 0.39978
H165 H 0.32997 0.58481 0.41103
H166 H 0.21422 0.45463 0.24694
H167 H 0.45676 0.25403 0.33233
H168 H 0.21754 0.28413 -0.04959
H169 H 0.50570 0.14237 0.20958
H170 H 0.38749 0.15520 0.01657
H171 H 0.00870 0.45705 -0.06826
#END

data_XXIII-E-PBE-MBD-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   6.66890
_cell_length_b                   11.89340
_cell_length_c                   23.89730
_cell_angle_alpha                79.8270
_cell_angle_beta                 82.3570
_cell_angle_gamma                83.1730
_cell_volume                     1840.2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.76232 0.07453 0.48277
Cl0 Cl 1.09684 0.03975 0.37638
O4 O -0.12953 0.25555 -0.06012
O5 O -0.06330 0.29446 -0.15632
N6 N 0.11090 0.33200 0.00290
C7 C 0.22114 0.36954 -0.04835
C8 C 0.15670 0.35798 -0.10171
C9 C 0.18244 0.30874 0.05727
C10 C -0.02175 0.29922 -0.10419
C11 C 0.27306 0.40020 -0.15337
C12 C 0.37551 0.25067 0.06523
C13 C 0.50865 0.46606 -0.10151
C14 C 0.05349 0.33710 0.10517
C15 C 0.30599 0.24490 0.16848
C16 C 0.11541 0.30493 0.15988
C17 C 0.43582 0.22022 0.11991
C18 C 0.39896 0.42473 -0.05014
C19 C 0.85450 0.10640 0.36580
C20 C 0.61655 0.20228 0.29945
C21 C 0.70928 0.12287 0.41243
C22 C 0.44735 0.45319 -0.15388
C23 C 0.80727 0.14517 0.30994
C24 C 0.47420 0.21924 0.34673
C25 C 0.56490 0.24442 0.23916
C26 C 0.51883 0.17952 0.40247
C27 C 0.36579 0.20274 0.22796
H52 H -0.18424 0.24705 -0.15435
H53 H 0.22385 0.38794 -0.19338
H54 H 0.47499 0.22551 0.02854
H55 H 0.64427 0.50904 -0.10110
H56 H -0.09589 0.38344 0.09953
H57 H 0.01215 0.32711 0.19667
H58 H 0.58483 0.17291 0.12479
H59 H 0.44928 0.43357 -0.00982
H60 H 0.53804 0.48197 -0.19416
H61 H 0.92231 0.13028 0.27436
H62 H 0.32409 0.26319 0.34043
H63 H 0.55059 0.33904 0.23102
H64 H 0.69098 0.21644 0.20847
H65 H 0.40536 0.19174 0.43866
H66 H 0.24081 0.22933 0.25931
H67 H 0.38310 0.10792 0.23580
H68 H -0.02289 0.30116 -0.00102
Cl2 Cl 0.54969 0.42224 0.67721
Cl3 Cl 0.93380 0.49411 0.72575
O28 O 0.42119 0.86727 0.06227
O29 O 0.35510 0.82667 0.15840
N30 N 0.61342 0.88075 0.22182
C31 C 0.63984 0.93057 0.11782
C32 C 0.71301 0.93197 0.17150
C33 C 0.46269 0.87139 0.11454
C34 C 0.98289 1.04467 0.11989
C35 C 0.74156 0.98702 0.06688
C36 C 0.88633 0.99060 0.17073
C37 C 0.91095 1.04377 0.06732
C38 C 0.68377 0.85497 0.27617
C39 C 0.88454 0.81021 0.28383
C40 C 0.54480 0.86929 0.32455
C41 C 0.94368 0.78162 0.33876
C42 C 0.80633 0.79545 0.38735
C43 C 0.60568 0.83956 0.37923
C44 C 0.89642 0.53452 0.65393
C45 C 0.69815 0.53920 0.57540
C46 C 0.87018 0.76056 0.44666
C47 C 0.72844 0.50284 0.63273
C48 C 0.78882 0.64686 0.47665
C49 C 0.99757 0.64010 0.56003
C50 C 1.03089 0.60302 0.61711
C51 C 0.83092 0.60867 0.53811
H69 H 0.30120 0.81910 0.06415
H70 H 1.11593 1.08905 0.12108
H71 H 0.68201 0.98593 0.02667
H72 H 0.94357 0.99293 0.21107
H73 H 0.98667 1.08694 0.02746
H74 H 0.99210 0.79470 0.24688
H75 H 0.38878 0.90447 0.31873
H76 H 1.10039 0.74637 0.34387
H77 H 0.49575 0.85225 0.41637
H78 H 0.56447 0.51461 0.56039
H79 H 0.81578 0.82879 0.47242
H80 H 1.03732 0.75228 0.44363
H81 H 0.62305 0.65407 0.47520
H82 H 0.85291 0.57888 0.45152
H83 H 1.10253 0.69579 0.53280
H84 H 1.16027 0.62840 0.63381
H85 H 0.48043 0.85011 0.21673
#END

data_XXIII-N18-PBE-MBD-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.73930
_cell_length_b                   10.71290
_cell_length_c                   10.87500
_cell_angle_alpha                88.6110
_cell_angle_beta                 81.8650
_cell_angle_gamma                88.5410
_cell_volume                     892.094
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.90907 1.35104 0.54140
Cl0 Cl 0.85367 1.13758 0.75516
O2 O 0.27785 0.03006 -0.02163
O3 O 0.45969 0.11519 0.09658
N4 N 0.36661 0.33441 0.19973
C5 C 0.75996 0.99135 0.57704
C6 C 0.73129 0.96231 0.45660
C7 C 0.76300 1.05488 0.36325
C8 C 0.66785 0.83343 0.43441
C9 C 0.81576 1.10896 0.60412
C10 C 0.81832 1.17311 0.38962
C11 C 0.66043 0.80423 0.29852
C12 C 0.84319 1.20149 0.51029
C13 C 0.58752 0.67871 0.27571
C14 C 0.60620 0.57162 0.34988
C15 C 0.49752 0.66669 0.17333
C16 C 0.53224 0.45860 0.32576
C17 C 0.42547 0.55464 0.14727
C18 C 0.43915 0.44947 0.22498
C19 C 0.21203 0.32137 0.15325
C20 C 0.17889 0.21145 0.08829
C21 C 0.07889 0.41533 0.16988
C22 C 0.01531 0.19939 0.04658
C23 C 0.31407 0.11569 0.05648
C24 C -0.07811 0.40176 0.12498
C25 C -0.11234 0.29252 0.06401
H26 H 0.74000 0.92096 0.65167
H27 H 0.74679 1.03572 0.26762
H28 H 0.75301 0.76460 0.47499
H29 H 0.53641 0.82358 0.48800
H30 H 0.84382 1.24398 0.31607
H31 H 0.57933 0.87618 0.25853
H32 H 0.79245 0.81152 0.24540
H33 H 0.67794 0.57487 0.42913
H34 H 0.48228 0.74781 0.11293
H35 H 0.54641 0.37718 0.38612
H36 H 0.35757 0.54769 0.06656
H37 H 0.44824 0.25735 0.18912
H38 H 0.10093 0.49920 0.21970
H39 H -0.00861 0.11412 -0.00019
H40 H -0.17690 0.47649 0.13959
H41 H -0.23748 0.28095 0.03099
H42 H 0.38515 -0.02723 -0.04578
#END

data_XXIII-N31-PBE-MBD-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   6.67640
_cell_length_b                   9.00300
_cell_length_c                   15.60040
_cell_angle_alpha                86.2020
_cell_angle_beta                 84.0760
_cell_angle_gamma                79.6770
_cell_volume                     916.505
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 1.65244 0.11393 -0.20992
Cl0 Cl 1.23353 -0.00778 -0.15071
O2 O 0.15871 0.99220 0.58556
O3 O 0.18271 0.86613 0.46350
N4 N 0.52771 0.68051 0.41912
C5 C 1.21500 0.15613 -0.00931
C6 C 1.28301 0.25299 0.04365
C7 C 1.46487 0.30642 0.01609
C8 C 1.16092 0.30101 0.12699
C9 C 1.32564 0.11321 -0.08730
C10 C 1.57664 0.26379 -0.06149
C11 C 0.97953 0.43034 0.11318
C12 C 1.50824 0.16678 -0.11374
C13 C 0.86620 0.49040 0.19581
C14 C 0.93675 0.60037 0.23880
C15 C 0.68666 0.44102 0.23155
C16 C 0.83011 0.66196 0.31331
C17 C 0.57885 0.50082 0.30655
C18 C 0.64878 0.61295 0.34777
C19 C 0.59491 0.72057 0.49297
C20 C 0.46523 0.82320 0.54986
C21 C 0.79273 0.65853 0.51662
C22 C 0.53995 0.86058 0.62558
C23 C 0.25989 0.89461 0.52970
C24 C 0.86104 0.69680 0.59165
C25 C 0.73514 0.79937 0.64668
H26 H 1.07456 0.11192 0.01070
H27 H 1.52103 0.38195 0.05627
H28 H 1.10226 0.20370 0.16034
H29 H 1.26129 0.33778 0.17008
H30 H 1.71917 0.30448 -0.08214
H31 H 1.03684 0.52343 0.07445
H32 H 0.87328 0.39005 0.07419
H33 H 1.07519 0.64262 0.21239
H34 H 0.62945 0.35360 0.20051
H35 H 0.88198 0.75251 0.34331
H36 H 0.43941 0.46105 0.33354
H37 H 0.37660 0.72279 0.41234
H38 H 0.89152 0.58005 0.47393
H39 H 0.44034 0.94080 0.66725
H40 H 1.01438 0.64639 0.60828
H41 H 0.79068 0.83108 0.70482
H42 H 0.02181 1.04322 0.56331
#END

data_XXIII-N42-PBE-MBD-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.48380
_cell_length_b                   9.55480
_cell_length_c                   14.40260
_cell_angle_alpha                73.9360
_cell_angle_beta                 77.6170
_cell_angle_gamma                67.0420
_cell_volume                     904.646
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.53177 0.80860 -0.04715
Cl0 Cl 0.78761 0.44553 -0.02460
O2 O -0.07539 -0.13425 0.10050
O3 O 0.05526 0.04806 0.08847
N4 N 0.16024 0.06699 0.24839
C5 C 0.72232 0.43412 0.16909
C6 C 0.65233 0.49643 0.25255
C7 C 0.54519 0.65643 0.24134
C8 C 0.68962 0.39404 0.35212
C9 C 0.68997 0.52888 0.07659
C10 C 0.50996 0.75161 0.14964
C11 C 0.50441 0.36996 0.41478
C12 C 0.58169 0.68828 0.06680
C13 C 0.41690 0.28926 0.37068
C14 C 0.26940 0.37522 0.31003
C15 C 0.48528 0.12650 0.38611
C16 C 0.18612 0.30146 0.26994
C17 C 0.40285 0.05149 0.34642
C18 C 0.24874 0.13852 0.28967
C19 C 0.07857 -0.04347 0.29685
C20 C -0.00455 -0.10731 0.24514
C21 C 0.07013 -0.09651 0.39934
C22 C -0.08787 -0.22013 0.29706
C23 C -0.00585 -0.05831 0.13910
C24 C -0.01538 -0.20624 0.44816
C25 C -0.09394 -0.27038 0.39732
H26 H 0.80353 0.30985 0.17489
H27 H 0.48670 0.70804 0.30532
H28 H 0.75128 0.44559 0.39129
H29 H 0.80024 0.27964 0.34474
H30 H 0.42759 0.87588 0.14119
H31 H 0.39502 0.48386 0.42481
H32 H 0.54407 0.30105 0.48746
H33 H 0.21697 0.50220 0.29479
H34 H 0.60544 0.05606 0.42980
H35 H 0.07124 0.37033 0.22310
H36 H 0.46055 -0.07521 0.35861
H37 H 0.13905 0.10817 0.17620
H38 H 0.12921 -0.04744 0.44015
H39 H -0.14967 -0.26651 0.25571
H40 H -0.02408 -0.24140 0.52742
H41 H -0.15957 -0.35733 0.43636
H42 H -0.06724 -0.09603 0.02642
#END

data_XXIII-N70-PBE-MBD-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.04750
_cell_length_b                   10.46300
_cell_length_c                   14.31530
_cell_angle_alpha                90
_cell_angle_beta                 106.6420
_cell_angle_gamma                90
_cell_volume                     1872.41
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.67690 0.07348 -0.16311
Cl0 Cl -0.65435 0.37434 -0.18879
O2 O 0.56266 0.41619 0.42110
O3 O 0.39421 0.48383 0.40611
N4 N 0.24241 0.43422 0.23980
C5 C -0.34863 0.26317 -0.07297
C6 C -0.44063 0.33711 -0.11094
C7 C -0.36019 0.13087 -0.06368
C8 C -0.23926 0.32281 -0.03998
C9 C -0.54137 0.27964 -0.14014
C10 C -0.46036 0.07303 -0.09250
C11 C -0.20942 0.36562 0.06789
C12 C -0.55161 0.14731 -0.13062
C13 C -0.09107 0.38758 0.11044
C14 C -0.02153 0.28214 0.12632
C15 C -0.04680 0.50879 0.13684
C16 C 0.08799 0.29634 0.16764
C17 C 0.06332 0.52455 0.17797
C18 C 0.13137 0.41834 0.19362
C19 C 0.32331 0.38102 0.20951
C20 C 0.43201 0.38012 0.27065
C21 C 0.30280 0.32917 0.11434
C22 C 0.51353 0.33033 0.23374
C23 C 0.46087 0.43027 0.37000
C24 C 0.38476 0.28135 0.08100
C25 C 0.49145 0.28175 0.14018
H26 H -0.43484 0.44034 -0.11893
H27 H -0.28940 0.07164 -0.03398
H28 H -0.18011 0.25217 -0.04868
H29 H -0.23391 0.40506 -0.08616
H30 H -0.46876 -0.02994 -0.08665
H31 H -0.25498 0.45197 0.07446
H32 H -0.23441 0.29042 0.11082
H33 H -0.05476 0.18632 0.10867
H34 H -0.09891 0.59256 0.12625
H35 H 0.13999 0.21265 0.18212
H36 H 0.09652 0.61958 0.19886
H37 H 0.26624 0.47559 0.30746
H38 H 0.22112 0.33000 0.06640
H39 H 0.59547 0.33199 0.28104
H40 H 0.36529 0.24429 0.00680
H41 H 0.55566 0.24573 0.11257
H42 H 0.57516 0.45541 0.48899
#END

data_XXIV-Exp-N2-PBE-MBD-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   4.17760
_cell_length_b                   21.00180
_cell_length_c                   9.96790
_cell_angle_alpha                90
_cell_angle_beta                 97.8960
_cell_angle_gamma                90
_cell_volume                     866.263
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S20 S 0.27564 0.07077 0.57456
O22 O 0.27562 -0.06246 0.91943
O23 O 0.44440 -0.03744 0.71826
N24 N 0.20078 0.13883 0.35366
N25 N -0.02170 0.18807 0.52538
C26 C 0.30225 -0.02373 0.81640
C27 C 0.14437 0.03775 0.82655
C28 C 0.11907 0.08171 0.72702
C29 C 0.13434 0.13967 0.48025
H31 H 0.39028 -0.10573 0.91270
H32 H 0.03563 0.04791 0.91753
H33 H -0.00661 0.12612 0.74210
H34 H 0.15591 0.17859 0.29524
H35 H 0.33140 0.10179 0.31779
H36 H -0.11638 0.22229 0.45559
H37 H -0.08014 0.19178 0.62180
Cl1 Cl 0.64636 0.27541 0.28947
O10 O 0.43831 0.17109 0.06937
H18 H 0.47100 0.18726 -0.02084
H19 H 0.51631 0.20538 0.13429
#END

data_XXV-Exp-N6-PBE-MBD-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.43280
_cell_length_b                   27.29510
_cell_length_c                   8.06480
_cell_angle_alpha                90
_cell_angle_beta                 110.3340
_cell_angle_gamma                90
_cell_volume                     2153.45
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.64577 0.14341 0.50434
N0 N 0.43018 0.17998 0.32783
C2 C 0.45279 0.14314 0.61792
C3 C 0.38032 0.17214 0.47038
C4 C 0.25652 0.19368 0.46318
C5 C 0.39843 0.13586 0.75257
C6 C 0.58894 0.12094 0.63247
C7 C 0.20506 0.18651 0.59931
C8 C 0.53374 0.14430 0.32890
C9 C 0.48758 0.22937 0.32747
C10 C 0.27524 0.15745 0.74724
C11 C 0.62885 0.23412 0.46547
C12 C 0.22232 0.15093 0.89724
C13 C 0.70008 0.19267 0.55309
C14 C 0.69166 0.28008 0.50750
C15 C 0.82851 0.19804 0.68532
C16 C 0.82211 0.28606 0.63367
C17 C 0.88852 0.24411 0.72465
C18 C 0.88983 0.33551 0.66987
H34 H 0.20064 0.21567 0.34740
H35 H 0.45466 0.11273 0.86537
H36 H 0.57914 0.08123 0.60580
H37 H 0.66466 0.12478 0.76600
H38 H 0.10757 0.20317 0.59042
H39 H 0.57696 0.15436 0.22717
H40 H 0.48968 0.10740 0.30148
H41 H 0.41784 0.25675 0.34897
H42 H 0.49161 0.23671 0.19485
H43 H 0.11215 0.15834 0.85490
H44 H 0.23955 0.11365 0.95196
H45 H 0.27417 0.17562 1.00872
H46 H 0.63586 0.31206 0.43699
H47 H 0.88035 0.16566 0.75708
H48 H 0.98885 0.24755 0.82808
H49 H 0.98617 0.33570 0.64242
H50 H 0.82440 0.36427 0.58760
H51 H 0.91469 0.34601 0.80913
O19 O 0.38330 0.03334 0.35321
O20 O 0.18411 0.06547 0.20382
O21 O -0.09977 0.07497 0.77607
O22 O -0.15012 0.09374 0.48592
O23 O 0.28776 -0.03894 1.03370
O24 O 0.43929 -0.04936 0.90503
N25 N 0.26612 0.04644 0.33733
N26 N 0.33379 -0.03083 0.91497
C27 C 0.22160 0.03862 0.49071
C28 C 0.09900 0.05943 0.48790
C29 C 0.30319 0.01030 0.63112
C30 C 0.05695 0.05232 0.63296
C31 C 0.25578 0.00267 0.77054
C32 C 0.13569 0.02364 0.77592
C33 C -0.07283 0.07482 0.63938
H52 H 0.03785 0.08093 0.37437
H53 H 0.39879 -0.00568 0.63158
H54 H 0.10276 0.01778 0.88874
H55 H -0.23794 0.11319 0.49826
#END

data_XXVI-Exp-N1-PBE-MBD-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   10.34430
_cell_length_b                   11.00740
_cell_length_c                   13.87710
_cell_angle_alpha                79.2760
_cell_angle_beta                 74.0960
_cell_angle_gamma                64.4960
_cell_volume                     1367.31
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.30402 0.16339 0.14399
Cl0 Cl 0.06796 0.65626 0.12132
O2 O 0.48079 0.68180 -0.07805
O3 O 0.30162 0.21188 0.43000
N4 N 0.37174 0.66159 0.08840
N5 N 0.36208 0.33118 0.28224
C6 C 0.59045 0.47214 0.28154
C7 C 0.73623 0.45395 0.22591
C8 C 0.57248 0.41790 0.38331
C9 C 0.46914 0.54333 0.23378
C10 C 0.85633 0.38425 0.27371
C11 C 0.75520 0.50754 0.12451
C12 C 0.69166 0.35034 0.42757
C13 C 0.49408 0.59314 0.13286
C14 C 0.31676 0.56594 0.29101
C15 C 0.83470 0.33378 0.37280
C16 C 0.63845 0.57535 0.07853
C17 C 0.26768 0.46184 0.31327
C18 C 0.21744 0.69731 0.32370
C19 C 0.36817 0.70004 -0.01081
C20 C 0.12069 0.48605 0.36439
C21 C 0.06925 0.72022 0.37624
C22 C 0.26176 0.80645 0.30843
C23 C 0.21979 0.77522 -0.03638
C24 C 0.02410 0.61177 0.39460
C25 C 0.36691 0.21539 0.34089
C26 C -0.02857 0.85011 0.40867
C27 C 0.16410 0.93160 0.34132
C28 C 0.21833 0.86484 -0.12330
C29 C 0.08519 0.76705 0.01362
C30 C 0.46325 0.08581 0.29143
C31 C 0.01747 0.95435 0.39050
C32 C 0.09109 0.94376 -0.15803
C33 C -0.04345 0.84521 -0.02075
C34 C 0.57090 -0.01234 0.34052
C35 C 0.44708 0.05315 0.20350
C36 C -0.04080 0.93419 -0.10631
C37 C 0.66197 -0.13674 0.30164
C38 C 0.53771 -0.07148 0.16385
C39 C 0.64579 -0.16587 0.21292
H40 H 0.46276 0.43080 0.42674
H41 H 0.96646 0.37107 0.23040
H42 H 0.86586 0.49365 0.08193
H43 H 0.67567 0.30963 0.50578
H44 H 0.92704 0.28100 0.40972
H45 H 0.65442 0.61449 0.00033
H46 H 0.27302 0.67354 0.13625
H47 H 0.08512 0.40342 0.37867
H48 H 0.43268 0.32326 0.21236
H49 H 0.37503 0.78986 0.27155
H50 H -0.08840 0.62907 0.43454
H51 H -0.14001 0.86479 0.44977
H52 H 0.20071 1.01357 0.32971
H53 H 0.32166 0.87199 -0.16277
H54 H -0.05884 1.05414 0.41466
H55 H 0.09466 1.01262 -0.22523
H56 H -0.14560 0.83676 0.02073
H57 H 0.58155 0.01082 0.41038
H58 H -0.14170 0.99506 -0.13272
H59 H 0.74468 -0.21128 0.34092
H60 H 0.52155 -0.09491 0.09612
H61 H 0.71488 -0.26380 0.18272
#END


# PBE0+MBD (light) optimized structures:

data_XXII-Exp-N2-PBE0-MBD-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   11.97310
_cell_length_b                   6.70830
_cell_length_c                   12.67870
_cell_angle_alpha                90
_cell_angle_beta                 109.2770
_cell_angle_gamma                90
_cell_volume                     961.248
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.08483 0.60738 0.35897
S0 S -0.01568 0.13997 0.36485
S2 S 0.34191 0.14875 0.41280
N3 N 0.21017 0.05525 0.39597
N4 N 0.42606 0.68630 0.38524
N5 N -0.15955 0.76050 0.11177
N6 N -0.28740 0.21437 0.12696
C7 C 0.13251 0.19804 0.37928
C8 C 0.17322 0.39490 0.37571
C9 C 0.29234 0.39182 0.39159
C10 C -0.04636 0.51015 0.26305
C11 C 0.36589 0.55408 0.38949
C12 C -0.08717 0.32326 0.26603
C13 C -0.10941 0.64658 0.17911
C14 C -0.19630 0.26287 0.18754
#END

data_XXII-N1-PBE0-MBD-light
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
_space_group_name_Hall           'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a                   13.44010
_cell_length_b                   10.08900
_cell_length_c                   6.98610
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     947.295
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.03000 -0.03077 0.68975
S0 S 0.20527 0.10355 0.80130
S2 S -0.01530 0.37383 0.61324
N3 N -0.05994 0.22194 0.61109
N4 N 0.24891 0.47115 0.77978
N5 N 0.33510 -0.20155 0.72828
N6 N 0.07117 -0.35366 0.58373
C7 C 0.00656 0.13680 0.67013
C8 C 0.10082 0.18935 0.71884
C9 C 0.10002 0.32463 0.69483
C10 C 0.17693 -0.05814 0.72782
C11 C 0.18032 0.40867 0.73800
C12 C 0.08693 -0.10898 0.68185
C13 C 0.26301 -0.13942 0.72523
C14 C 0.07965 -0.24383 0.62677
#END

data_XXIII-A-N85-PBE0-MBD-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.94220
_cell_length_b                   10.28750
_cell_length_c                   16.18380
_cell_angle_alpha                90
_cell_angle_beta                 94.3960
_cell_angle_gamma                90
_cell_volume                     1816.42
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.00329 0.95411 -0.40181
Cl0 Cl -0.03197 0.65352 -0.43582
O2 O 0.63668 0.90540 0.49250
O3 O 0.48733 0.97290 0.40099
N4 N 0.50264 0.91327 0.24174
C5 C 0.21216 0.79305 -0.21570
C6 C 0.15217 0.88267 -0.26886
C7 C 0.19336 0.66109 -0.23088
C8 C 0.29133 0.83550 -0.14109
C9 C 0.07691 0.84062 -0.33645
C10 C 0.11885 0.61872 -0.29814
C11 C 0.21714 0.83926 -0.06458
C12 C 0.06063 0.70853 -0.35148
C13 C 0.29449 0.86074 0.01459
C14 C 0.33735 0.75429 0.06161
C15 C 0.32550 0.98454 0.04350
C16 C 0.40750 0.77030 0.13554
C17 C 0.39655 1.00177 0.11740
C18 C 0.43754 0.89466 0.16393
C19 C 0.60877 0.85210 0.26827
C20 C 0.65556 0.85619 0.35278
C21 C 0.67866 0.78563 0.21198
C22 C 0.77074 0.80137 0.37605
C23 C 0.58676 0.91586 0.41646
C24 C 0.79005 0.73084 0.23744
C25 C 0.83869 0.73998 0.31956
H26 H 0.16400 0.98623 -0.25873
H27 H 0.23880 0.58998 -0.18957
H28 H 0.36767 0.76713 -0.13013
H29 H 0.33063 0.93114 -0.15115
H30 H 0.10699 0.51613 -0.31060
H31 H 0.14727 0.91513 -0.07318
H32 H 0.16829 0.74716 -0.06050
H33 H 0.31140 0.65728 0.04089
H34 H 0.29358 1.06931 0.00818
H35 H 0.43645 0.68662 0.17266
H36 H 0.41889 1.09874 0.13979
H37 H 0.46099 0.96269 0.28597
H38 H 0.64497 0.78025 0.14745
H39 H 0.80574 0.80961 0.44017
H40 H 0.84094 0.68158 0.19183
H41 H 0.92888 0.70151 0.33818
H42 H 0.58511 0.95161 0.53209
#END

data_XXIII-B-N4-PBE0-MBD-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.11680
_cell_length_b                   7.66610
_cell_length_c                   18.17350
_cell_angle_alpha                87.9570
_cell_angle_beta                 81.2800
_cell_angle_gamma                64.8680
_cell_volume                     886.813
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.73811 1.42281 0.01179
Cl0 Cl -0.92866 1.20908 0.13338
O2 O 0.93719 -0.20307 0.50095
O3 O 0.85040 0.06459 0.43612
N4 N 0.56369 0.14306 0.34794
C5 C -0.31099 0.90604 0.12799
C6 C -0.52752 0.97546 0.14570
C7 C -0.23073 0.99674 0.07245
C8 C -0.16859 0.73526 0.16636
C9 C -0.66016 1.13222 0.11005
C10 C -0.36184 1.15387 0.03705
C11 C 0.00381 0.76847 0.19608
C12 C -0.57764 1.22382 0.05607
C13 C 0.15026 0.59686 0.23308
C14 C 0.07364 0.51940 0.29463
C15 C 0.36595 0.51439 0.20919
C16 C 0.20695 0.36900 0.33237
C17 C 0.50104 0.36166 0.24601
C18 C 0.42283 0.28853 0.30827
C19 C 0.54902 -0.02065 0.37331
C20 C 0.68081 -0.13883 0.42383
C21 C 0.40813 -0.08227 0.34869
C22 C 0.66974 -0.31202 0.44583
C23 C 0.82774 -0.08400 0.45362
C24 C 0.40233 -0.25346 0.37096
C25 C 0.53459 -0.37134 0.41941
H26 H -0.59545 0.90715 0.18799
H27 H -0.06279 0.94456 0.05646
H28 H -0.26227 0.69739 0.21195
H29 H -0.09494 0.61160 0.12714
H30 H -0.29934 1.22526 -0.00560
H31 H 0.09566 0.80913 0.15083
H32 H -0.07032 0.89167 0.23584
H33 H -0.09330 0.58092 0.31494
H34 H 0.43044 0.56947 0.16077
H35 H 0.14503 0.31646 0.38193
H36 H 0.66855 0.29834 0.22666
H37 H 0.67811 0.16782 0.36633
H38 H 0.30417 0.00703 0.31122
H39 H 0.77300 -0.40029 0.48383
H40 H 0.29401 -0.29774 0.35003
H41 H 0.52990 -0.50645 0.43613
H42 H 1.02213 -0.14682 0.52253
#END

data_XXIII-C-N6-PBE0-MBD-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.43560
_cell_length_b                   11.80030
_cell_length_c                   20.19830
_cell_angle_alpha                86.9430
_cell_angle_beta                 86.9860
_cell_angle_gamma                80.4880
_cell_volume                     1743.67
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.63047 0.09403 0.37632
Cl0 Cl 0.38558 0.16953 0.50535
O4 O 0.99089 1.21452 -0.00128
O5 O 0.76551 1.15027 0.05861
N6 N 0.84755 0.97339 0.14284
C9 C 0.58324 0.84780 0.27862
C10 C 0.62336 0.73016 0.26830
C11 C 0.65888 0.92687 0.23765
C12 C 0.54280 0.64795 0.31624
C13 C 0.73994 0.69497 0.21435
C14 C 0.77822 0.89045 0.18460
C15 C 0.60101 0.52209 0.30200
C16 C 0.81628 0.77366 0.17286
C17 C 0.54421 0.43722 0.35380
C18 C 1.02416 0.97296 0.12114
C19 C 0.60156 0.32044 0.34456
C20 C 0.43765 0.46871 0.41052
C21 C 1.07037 1.05840 0.07393
C22 C 1.16716 0.89085 0.14559
C23 C 0.55349 0.23816 0.39034
C24 C 0.38931 0.38660 0.45665
C25 C 1.25393 1.05983 0.05483
C26 C 0.93080 1.14392 0.04362
C27 C 1.34575 0.89395 0.12522
C28 C 0.44668 0.27082 0.44700
C29 C 1.39156 0.97922 0.07990
H52 H 0.49256 0.87764 0.32025
H53 H 0.62646 1.01780 0.24672
H54 H 0.39361 0.66986 0.31697
H55 H 0.58183 0.66398 0.36601
H56 H 0.77181 0.60496 0.20298
H57 H 0.74979 0.50315 0.29488
H58 H 0.54828 0.50489 0.25462
H59 H 0.90249 0.74430 0.13023
H60 H 0.75877 1.04194 0.12559
H61 H 0.68576 0.29270 0.30110
H62 H 0.38992 0.55838 0.41981
H63 H 1.13594 0.82442 0.18121
H64 H 0.30514 0.41243 0.50032
H65 H 1.28533 1.12674 0.01946
H66 H 1.45206 0.82914 0.14527
H67 H 1.53226 0.98134 0.06412
H68 H 0.88523 1.26787 -0.02085
Cl2 Cl 0.08384 -0.35489 0.52083
Cl3 Cl -0.02069 -0.39300 0.37474
O7 O 0.49487 0.71490 -0.00158
O8 O 0.26995 0.64791 0.05715
N30 N 0.35426 0.46971 0.14094
C31 C 0.09146 -0.07226 0.36004
C32 C 0.04089 -0.17682 0.34603
C33 C 0.13727 -0.05761 0.42459
C34 C 0.10035 0.01807 0.30496
C35 C 0.03972 -0.26385 0.39471
C36 C 0.13454 -0.14415 0.47349
C37 C 0.13411 0.13301 0.32766
C38 C 0.08684 -0.24802 0.45897
C39 C 0.17610 0.21942 0.27412
C40 C 0.13714 0.33613 0.28667
C41 C 0.26859 0.18811 0.21432
C42 C 0.19534 0.41848 0.24298
C43 C 0.32634 0.26998 0.17009
C44 C 0.29385 0.38565 0.18476
C45 C 0.53054 0.47224 0.11994
C46 C 0.57580 0.55849 0.07316
C47 C 0.67458 0.39170 0.14519
C48 C 0.75942 0.56202 0.05508
C49 C 0.43530 0.64307 0.04273
C50 C 0.85332 0.39744 0.12630
C51 C 0.89802 0.48326 0.08111
H69 H 0.00028 -0.19114 0.29678
H70 H 0.17659 0.02194 0.43822
H71 H -0.02550 0.02953 0.27782
H72 H 0.20903 -0.01671 0.26941
H73 H 0.16991 -0.13071 0.52339
H74 H 0.25167 0.11843 0.35929
H75 H 0.01826 0.17177 0.35912
H76 H 0.06584 0.36235 0.33300
H77 H 0.29696 0.09890 0.20111
H78 H 0.16753 0.50850 0.25462
H79 H 0.39612 0.24450 0.12351
H80 H 0.26279 0.53695 0.12393
H81 H 0.64301 0.32453 0.18024
H82 H 0.79032 0.62919 0.01981
H83 H 0.96052 0.33422 0.14723
H84 H 1.03856 0.48706 0.06588
H85 H 0.38874 0.76726 -0.02153
#END

data_XXIII-D-N39-PBE0-MBD-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.56060
_cell_length_b                   10.71290
_cell_length_c                   14.04800
_cell_angle_alpha                90
_cell_angle_beta                 114.9740
_cell_angle_gamma                90
_cell_volume                     1849.98
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.64567 0.43963 1.11914
Cl0 Cl 0.69756 0.18741 1.24864
O2 O 0.07780 0.09616 -0.04793
O3 O 0.10136 0.02891 0.11026
N4 N 0.27711 0.10166 0.27580
C5 C 0.59203 0.18183 0.89709
C6 C 0.60184 0.29458 0.94917
C7 C 0.61106 0.07155 0.95470
C8 C 0.55971 0.17709 0.78104
C9 C 0.63250 0.29725 1.05664
C10 C 0.64266 0.07336 1.06200
C11 C 0.44076 0.13764 0.72121
C12 C 0.65433 0.18657 1.11350
C13 C 0.40432 0.12896 0.60478
C14 C 0.38626 0.23619 0.54350
C15 C 0.38437 0.01394 0.55432
C16 C 0.34693 0.22907 0.43539
C17 C 0.34606 0.00543 0.44624
C18 C 0.32588 0.11311 0.38587
C19 C 0.30246 0.16616 0.20596
C20 C 0.23484 0.16103 0.09627
C21 C 0.39872 0.23673 0.23915
C22 C 0.26669 0.22323 0.02589
C23 C 0.13376 0.09084 0.05429
C24 C 0.42642 0.29769 0.16792
C25 C 0.36106 0.29125 0.06007
H26 H 0.58814 0.38234 0.90717
H27 H 0.60212 -0.01760 0.91542
H28 H 0.57263 0.26801 0.75292
H29 H 0.61155 0.11014 0.76443
H30 H 0.65878 -0.01265 1.10652
H31 H 0.42896 0.04729 0.75096
H32 H 0.38922 0.20440 0.73839
H33 H 0.39887 0.32729 0.58058
H34 H 0.39816 -0.07079 0.60039
H35 H 0.32876 0.31367 0.38898
H36 H 0.33058 -0.08503 0.40818
H37 H 0.21068 0.04626 0.24315
H38 H 0.45246 0.24080 0.32188
H39 H 0.21428 0.21542 -0.05702
H40 H 0.50168 0.34998 0.19660
H41 H 0.38451 0.33911 0.00510
H42 H 0.00899 0.04649 -0.06947
#END

data_XXIII-E-PBE0-MBD-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   6.55580
_cell_length_b                   11.82790
_cell_length_c                   23.76350
_cell_angle_alpha                98.4660
_cell_angle_beta                 97.8110
_cell_angle_gamma                97.0880
_cell_volume                     1786.23
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.74214 0.57522 0.01735
Cl0 Cl -0.97738 0.53833 0.12285
O4 O 0.68824 0.75391 0.56050
O5 O 0.71696 0.79601 0.65597
N6 N 0.38665 0.83202 0.49684
C7 C 0.32575 0.86965 0.54812
C8 C 0.44165 0.85820 0.60139
C9 C 0.26041 0.80934 0.44253
C10 C 0.62398 0.79888 0.60396
C11 C 0.37553 0.90079 0.65309
C12 C 0.05735 0.75116 0.43451
C13 C 0.08847 0.96671 0.60131
C14 C 0.34356 0.83838 0.39481
C15 C 0.02574 0.74661 0.33146
C16 C 0.22697 0.80667 0.34011
C17 C -0.05786 0.72130 0.37989
C18 C 0.14856 0.92495 0.54993
C19 C -0.72269 0.60581 0.13401
C20 C -0.41838 0.70177 0.20089
C21 C -0.62100 0.62340 0.08770
C22 C 0.20105 0.95424 0.65370
C23 C -0.62119 0.64400 0.19000
C24 C -0.32032 0.72025 0.15391
C25 C -0.30774 0.74316 0.26146
C26 C -0.41912 0.68092 0.09804
C27 C -0.09312 0.70488 0.27181
H52 H 0.83566 0.74973 0.65435
H53 H 0.46384 0.88839 0.69304
H54 H -0.00741 0.72577 0.47110
H55 H -0.04859 1.00962 0.60088
H56 H 0.50033 0.88476 0.40050
H57 H 0.29532 0.82927 0.30343
H58 H -0.21355 0.67404 0.37499
H59 H 0.05816 0.93336 0.50969
H60 H 0.14894 0.98332 0.69393
H61 H -0.70311 0.62795 0.22531
H62 H -0.16257 0.76480 0.16052
H63 H -0.29005 0.83756 0.27065
H64 H -0.40369 0.71171 0.29168
H65 H -0.33916 0.69401 0.06210
H66 H 0.00102 0.73461 0.24081
H67 H -0.11395 0.61016 0.26304
H68 H 0.52401 0.80061 0.50019
Cl2 Cl 0.27490 -0.07630 -0.17606
Cl3 Cl -0.16077 -0.00592 -0.22454
O28 O 1.01369 0.36971 0.43777
O29 O 0.98465 0.32590 0.34237
N30 N 0.66140 0.37991 0.27848
C31 C 0.73887 0.43179 0.38233
C32 C 0.61248 0.43241 0.32883
C33 C 0.92057 0.37198 0.38563
C34 C 0.39328 0.54657 0.38060
C35 C 0.68817 0.48921 0.43332
C36 C 0.43933 0.49153 0.32974
C37 C 0.51788 0.54649 0.43310
C38 C 0.53495 0.35513 0.22434
C39 C 0.32502 0.30966 0.21711
C40 C 0.62573 0.37127 0.17589
C41 C 0.20952 0.28178 0.16241
C42 C 0.29881 0.29685 0.11370
C43 C 0.50906 0.34204 0.12140
C44 C -0.05304 0.03454 -0.15279
C45 C 0.22404 0.04025 -0.07439
C46 C 0.17435 0.26148 0.05451
C47 C 0.13727 0.00348 -0.13166
C48 C 0.23086 0.14924 0.02422
C49 C -0.06299 0.14073 -0.05898
C50 C -0.15273 0.10300 -0.11602
C51 C 0.12675 0.10984 -0.03714
H69 H 1.13134 0.32258 0.43625
H70 H 0.25834 0.59108 0.37947
H71 H 0.78813 0.48828 0.47338
H72 H 0.34095 0.49318 0.28958
H73 H 0.48171 0.59036 0.47297
H74 H 0.25388 0.29343 0.25415
H75 H 0.78880 0.40711 0.18147
H76 H 0.04637 0.24609 0.15760
H77 H 0.58207 0.35582 0.08413
H78 H 0.37380 0.01615 -0.05941
H79 H 0.20043 0.33026 0.02899
H80 H 0.00885 0.25080 0.05808
H81 H 0.39962 0.15916 0.02513
H82 H 0.19497 0.08087 0.04936
H83 H -0.14213 0.19643 -0.03177
H84 H -0.29970 0.12803 -0.13271
H85 H 0.79832 0.34789 0.28283
#END

data_XXIII-N70-PBE0-MBD-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.00240
_cell_length_b                   10.33270
_cell_length_c                   14.12450
_cell_angle_alpha                90
_cell_angle_beta                 106.4520
_cell_angle_gamma                90
_cell_volume                     1819.93
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.65030 0.37547 -0.18890
Cl0 Cl -0.67498 0.07334 -0.16420
O2 O 0.56071 0.41466 0.41825
O3 O 0.39537 0.48395 0.40639
N4 N 0.24104 0.43607 0.24002
C5 C -0.34728 0.26135 -0.07256
C6 C -0.43824 0.33654 -0.11028
C7 C -0.35968 0.12843 -0.06361
C8 C -0.23777 0.32048 -0.03995
C9 C -0.53883 0.27953 -0.14000
C10 C -0.45979 0.07110 -0.09289
C11 C -0.20898 0.36778 0.06725
C12 C -0.54998 0.14657 -0.13109
C13 C -0.09091 0.38972 0.10991
C14 C -0.02225 0.28329 0.12742
C15 C -0.04646 0.51169 0.13485
C16 C 0.08673 0.29740 0.16923
C17 C 0.06321 0.52723 0.17618
C18 C 0.13031 0.42017 0.19365
C19 C 0.32087 0.38305 0.20820
C20 C 0.42927 0.38112 0.26804
C21 C 0.29904 0.33185 0.11212
C22 C 0.50960 0.33161 0.22948
C23 C 0.45964 0.43036 0.36865
C24 C 0.37975 0.28423 0.07700
C25 C 0.48647 0.28411 0.13499
H26 H -0.43171 0.44035 -0.11774
H27 H -0.28969 0.06833 -0.03381
H28 H -0.17937 0.24783 -0.04684
H29 H -0.23133 0.40082 -0.08822
H30 H -0.46894 -0.03237 -0.08737
H31 H -0.25390 0.45571 0.07155
H32 H -0.23462 0.29476 0.11216
H33 H -0.05578 0.18695 0.11076
H34 H -0.09791 0.59622 0.12297
H35 H 0.13821 0.21314 0.18495
H36 H 0.09680 0.62280 0.19603
H37 H 0.26429 0.47584 0.30827
H38 H 0.21741 0.33293 0.06491
H39 H 0.59145 0.33265 0.27614
H40 H 0.35913 0.24751 0.00225
H41 H 0.54964 0.24853 0.10582
H42 H 0.57446 0.45255 0.48598
#END

data_XXIV-Exp-N2-PBE0-MBD-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   4.05750
_cell_length_b                   20.96860
_cell_length_c                   9.95440
_cell_angle_alpha                90
_cell_angle_beta                 98.2850
_cell_angle_gamma                90
_cell_volume                     838.082
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S0 S 0.77747 0.07197 0.57353
O2 O 0.77305 -0.06017 0.91691
O3 O 0.94809 -0.03648 0.71903
N4 N 0.69494 0.13928 0.35373
N5 N 0.47781 0.18868 0.52532
C6 C 0.80442 -0.02211 0.81515
C7 C 0.64811 0.03994 0.82524
C8 C 0.62351 0.08339 0.72630
C9 C 0.63293 0.14030 0.47997
H11 H 0.88617 -0.10281 0.91103
H12 H 0.54081 0.05041 0.91615
H13 H 0.49921 0.12791 0.74191
H14 H 0.64798 0.17880 0.29583
H15 H 0.82367 0.10230 0.31762
H16 H 0.38332 0.22300 0.45671
H17 H 0.42489 0.19281 0.62162
Cl1 Cl 0.13773 0.27559 0.28817
O10 O 0.93296 0.16944 0.06945
H18 H 0.95865 0.18517 -0.02050
H19 H 1.00725 0.20401 0.13240
#END

data_XXV-Exp-N6-PBE0-MBD-light
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.35090
_cell_length_b                   27.14540
_cell_length_c                   7.96100
_cell_angle_alpha                90
_cell_angle_beta                 110.5960
_cell_angle_gamma                90
_cell_volume                     2093.9
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.64573 0.14368 0.50188
N0 N 0.43005 0.18048 0.32558
C8 C 0.45394 0.14359 0.61736
C9 C 0.38073 0.17252 0.46909
C10 C 0.25635 0.19376 0.46154
C11 C 0.39980 0.13600 0.75268
C12 C 0.59055 0.12138 0.63150
C13 C 0.20517 0.18639 0.59837
C14 C 0.53334 0.14475 0.32614
C15 C 0.48741 0.22965 0.32553
C16 C 0.27616 0.15728 0.74700
C17 C 0.62977 0.23414 0.46436
C18 C 0.22310 0.15033 0.89773
C19 C 0.70096 0.19257 0.55142
C20 C 0.69287 0.27995 0.50768
C21 C 0.83003 0.19774 0.68483
C22 C 0.82371 0.28567 0.63512
C23 C 0.89040 0.24364 0.72591
C24 C 0.89200 0.33505 0.67261
H34 H 0.19989 0.21570 0.34491
H35 H 0.45645 0.11280 0.86598
H36 H 0.58055 0.08172 0.60570
H37 H 0.66683 0.12541 0.76592
H38 H 0.10735 0.20285 0.58948
H39 H 0.57580 0.15475 0.22323
H40 H 0.48871 0.10801 0.29781
H41 H 0.41833 0.25711 0.34818
H42 H 0.49084 0.23713 0.19206
H43 H 0.11138 0.15485 0.85215
H44 H 0.24774 0.11391 0.95837
H45 H 0.26913 0.17678 1.00607
H46 H 0.63685 0.31199 0.43733
H47 H 0.88195 0.16531 0.75672
H48 H 0.99104 0.24685 0.83051
H49 H 0.98435 0.33593 0.63588
H50 H 0.82356 0.36422 0.59702
H51 H 0.92378 0.34417 0.81481
O2 O 0.38448 0.03366 0.35362
O3 O 0.18640 0.06516 0.20361
O4 O -0.10185 0.07267 0.77165
O5 O -0.14761 0.09371 0.48416
O6 O 0.29234 -0.03858 1.03584
O7 O 0.44191 -0.04884 0.90737
N25 N 0.26807 0.04644 0.33698
N26 N 0.33728 -0.03060 0.91730
C27 C 0.22376 0.03858 0.49059
C28 C 0.10078 0.05927 0.48710
C29 C 0.30593 0.01033 0.63208
C30 C 0.05878 0.05185 0.63257
C31 C 0.25859 0.00263 0.77207
C32 C 0.13784 0.02325 0.77680
C33 C -0.07230 0.07381 0.63729
H52 H 0.03929 0.08083 0.37284
H53 H 0.40184 -0.00557 0.63289
H54 H 0.10467 0.01715 0.88977
H55 H -0.23375 0.11238 0.49479
#END

data_XXVI-Exp-N1-PBE0-MBD-light
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   10.26340
_cell_length_b                   10.87050
_cell_length_c                   13.65620
_cell_angle_alpha                79.7750
_cell_angle_beta                 74.2740
_cell_angle_gamma                65.3170
_cell_volume                     1328.96
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.30940 0.15818 0.14325
Cl0 Cl 0.06793 0.65301 0.11992
O2 O 0.47727 0.68313 -0.07852
O3 O 0.30126 0.21475 0.43207
N4 N 0.36941 0.66444 0.08878
N5 N 0.36054 0.33164 0.28272
C6 C 0.58837 0.47337 0.28136
C7 C 0.73307 0.45555 0.22509
C8 C 0.57047 0.41776 0.38355
C9 C 0.46729 0.54526 0.23395
C10 C 0.85321 0.38501 0.27242
C11 C 0.75189 0.51011 0.12315
C12 C 0.68917 0.34958 0.42728
C13 C 0.49171 0.59560 0.13291
C14 C 0.31525 0.56677 0.29187
C15 C 0.83185 0.33355 0.37169
C16 C 0.63558 0.57833 0.07761
C17 C 0.26630 0.46220 0.31370
C18 C 0.21613 0.69807 0.32442
C19 C 0.36607 0.70135 -0.01084
C20 C 0.11946 0.48518 0.36418
C21 C 0.06867 0.71982 0.37618
C22 C 0.26060 0.80823 0.30924
C23 C 0.21842 0.77573 -0.03670
C24 C 0.02325 0.61044 0.39420
C25 C 0.36605 0.21707 0.34269
C26 C -0.02908 0.84971 0.40845
C27 C 0.16329 0.93307 0.34167
C28 C 0.21751 0.86658 -0.12301
C29 C 0.08484 0.76540 0.01323
C30 C 0.46287 0.08659 0.29399
C31 C 0.01677 0.95471 0.39034
C32 C 0.09079 0.94546 -0.15728
C33 C -0.04305 0.84333 -0.02088
C34 C 0.56831 -0.00875 0.34497
C35 C 0.44926 0.05146 0.20503
C36 C -0.04038 0.93400 -0.10573
C37 C 0.65957 -0.13365 0.30712
C38 C 0.54051 -0.07349 0.16624
C39 C 0.64610 -0.16553 0.21735
H40 H 0.46129 0.43024 0.42760
H41 H 0.96276 0.37228 0.22848
H42 H 0.86196 0.49666 0.07997
H43 H 0.67343 0.30794 0.50570
H44 H 0.92387 0.28031 0.40836
H45 H 0.65158 0.61803 -0.00088
H46 H 0.27141 0.67762 0.13734
H47 H 0.08410 0.40176 0.37823
H48 H 0.43125 0.32357 0.21281
H49 H 0.37362 0.79238 0.27293
H50 H -0.08894 0.62679 0.43372
H51 H -0.14025 0.86369 0.44921
H52 H 0.19971 1.01582 0.33030
H53 H 0.32021 0.87521 -0.16241
H54 H -0.05938 1.05431 0.41418
H55 H 0.09417 1.01580 -0.22383
H56 H -0.14468 0.83346 0.02046
H57 H 0.57733 0.01678 0.41535
H58 H -0.14077 0.99492 -0.13176
H59 H 0.73995 -0.20647 0.34814
H60 H 0.52646 -0.09906 0.09767
H61 H 0.71550 -0.26384 0.18801
#END


# PBE+MBD (tight) optimized structures:

data_XXII-Exp-N2-PBE-MBD-tight
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   12.24290
_cell_length_b                   6.77690
_cell_length_c                   12.91650
_cell_angle_alpha                90
_cell_angle_beta                 110.4050
_cell_angle_gamma                90
_cell_volume                     1004.42
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.48626 0.85258 0.36197
S0 S 0.58749 0.38814 0.35152
S2 S 0.83939 0.84812 0.41743
N3 N 0.70950 0.93900 0.39854
N4 N 0.92476 0.31593 0.38618
N5 N 0.33926 0.23388 0.11181
N6 N 0.21155 0.77753 0.13095
C7 C 0.63210 0.79538 0.37872
C8 C 0.67314 0.60095 0.37416
C9 C 0.79196 0.60559 0.39299
C10 C 0.45491 0.48440 0.26028
C11 C 0.86472 0.44679 0.39076
C12 C 0.41377 0.67047 0.26504
C13 C 0.39057 0.34889 0.17819
C14 C 0.30373 0.72913 0.18984
#END

data_XXII-N1-PBE-MBD-tight
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
_space_group_name_Hall           'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a                   13.49670
_cell_length_b                   10.15090
_cell_length_c                   7.18040
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     983.741
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.52554 0.53088 0.31708
S0 S 0.29232 0.39803 0.19706
S2 S 0.51074 0.12702 0.38408
N3 N 0.55532 0.27780 0.39096
N4 N 0.24841 0.02867 0.21154
N5 N 0.16053 0.70135 0.26779
N6 N 0.42430 0.85384 0.41769
C7 C 0.48901 0.36405 0.33180
C8 C 0.39545 0.31191 0.27965
C9 C 0.39583 0.17571 0.30084
C10 C 0.31925 0.55899 0.26966
C11 C 0.31653 0.09228 0.25506
C12 C 0.40944 0.61005 0.31898
C13 C 0.23328 0.63927 0.27092
C14 C 0.41631 0.74378 0.37377
#END

data_XXIII-A-N85-PBE-MBD-tight
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.03440
_cell_length_b                   10.44450
_cell_length_c                   16.24400
_cell_angle_alpha                90
_cell_angle_beta                 94.6100
_cell_angle_gamma                90
_cell_volume                     1866.04
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.03277 0.65369 -0.43503
Cl0 Cl 0.00418 0.95142 -0.40252
O2 O 0.63542 0.90673 0.49510
O3 O 0.48890 0.97338 0.40008
N4 N 0.50784 0.91019 0.24220
C5 C 0.21401 0.79369 -0.21611
C6 C 0.15391 0.88183 -0.26981
C7 C 0.19436 0.66282 -0.23060
C8 C 0.29353 0.83677 -0.14183
C9 C 0.07756 0.83992 -0.33715
C10 C 0.11886 0.62034 -0.29756
C11 C 0.22032 0.84403 -0.06483
C12 C 0.06038 0.70866 -0.35145
C13 C 0.29840 0.86377 0.01425
C14 C 0.34731 0.75748 0.05792
C15 C 0.32438 0.98557 0.04694
C16 C 0.41821 0.77146 0.13193
C17 C 0.39591 1.00096 0.12103
C18 C 0.44307 0.89385 0.16426
C19 C 0.61288 0.84933 0.27021
C20 C 0.65737 0.85466 0.35567
C21 C 0.68390 0.78259 0.21526
C22 C 0.77121 0.79936 0.38075
C23 C 0.58797 0.91573 0.41778
C24 C 0.79387 0.72740 0.24262
C25 C 0.83976 0.73668 0.32556
H26 H 0.16653 0.98448 -0.26017
H27 H 0.23987 0.59265 -0.18900
H28 H 0.36891 0.76839 -0.12986
H29 H 0.33411 0.93066 -0.15279
H30 H 0.10607 0.51851 -0.30933
H31 H 0.15258 0.92107 -0.07377
H32 H 0.16913 0.75415 -0.06058
H33 H 0.32576 0.66161 0.03435
H34 H 0.28746 1.07029 0.01451
H35 H 0.45148 0.68727 0.16620
H36 H 0.41398 1.09653 0.14610
H37 H 0.46824 0.96244 0.28609
H38 H 0.65223 0.77725 0.15014
H39 H 0.80471 0.80802 0.44537
H40 H 0.84571 0.67771 0.19801
H41 H 0.92846 0.69691 0.34600
H42 H 0.58220 0.95422 0.53400
#END

data_XXIII-B-N4-PBE-MBD-tight
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.14210
_cell_length_b                   7.78740
_cell_length_c                   18.28570
_cell_angle_alpha                87.0200
_cell_angle_beta                 80.5220
_cell_angle_gamma                64.6750
_cell_volume                     906.538
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.92807 1.21122 0.13456
Cl0 Cl -0.73601 1.42138 0.01078
O2 O 0.94042 -0.20049 0.50152
O3 O 0.85395 0.06538 0.43446
N4 N 0.56680 0.14297 0.34756
C5 C -0.30813 0.90849 0.12802
C6 C -0.52594 0.97795 0.14623
C7 C -0.22729 0.99949 0.07205
C8 C -0.16559 0.73812 0.16624
C9 C -0.65935 1.13425 0.11048
C10 C -0.35868 1.15577 0.03637
C11 C 0.00838 0.76846 0.19549
C12 C -0.57586 1.22532 0.05557
C13 C 0.15439 0.59779 0.23274
C14 C 0.07622 0.51575 0.29309
C15 C 0.37209 0.51987 0.21034
C16 C 0.20909 0.36478 0.33072
C17 C 0.50713 0.36754 0.24727
C18 C 0.42695 0.28875 0.30810
C19 C 0.55340 -0.02036 0.37306
C20 C 0.68710 -0.13866 0.42343
C21 C 0.41293 -0.08162 0.34901
C22 C 0.67741 -0.31151 0.44546
C23 C 0.83194 -0.08364 0.45301
C24 C 0.40854 -0.25238 0.37146
C25 C 0.54232 -0.37014 0.41958
H26 H -0.59438 0.90967 0.18902
H27 H -0.05838 0.94812 0.05597
H28 H -0.25999 0.69974 0.21219
H29 H -0.09177 0.61601 0.12712
H30 H -0.29507 1.22712 -0.00661
H31 H 0.10125 0.80918 0.14980
H32 H -0.06618 0.89059 0.23486
H33 H -0.09217 0.57372 0.31256
H34 H 0.43807 0.57880 0.16293
H35 H 0.14510 0.30888 0.37939
H36 H 0.67622 0.30846 0.22901
H37 H 0.68464 0.16421 0.36493
H38 H 0.30841 0.00775 0.31162
H39 H 0.78177 -0.40017 0.48315
H40 H 0.30063 -0.29641 0.35084
H41 H 0.53919 -0.50510 0.43650
H42 H 1.02387 -0.14237 0.52372
#END

data_XXIII-C-N6-PBE-MBD-tight
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.51630
_cell_length_b                   11.89080
_cell_length_c                   20.35080
_cell_angle_alpha                86.5900
_cell_angle_beta                 86.8240
_cell_angle_gamma                80.7310
_cell_volume                     1789.98
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.08537 -0.35621 0.52062
Cl0 Cl -0.01770 -0.39295 0.37488
O4 O 0.49052 0.71587 -0.00272
O5 O 0.26793 0.64898 0.05860
N6 N 0.35504 0.47098 0.14199
C7 C 0.08881 -0.07151 0.36070
C8 C 0.04079 -0.17642 0.34656
C9 C 0.13411 -0.05755 0.42518
C10 C 0.09447 0.01987 0.30602
C11 C 0.04073 -0.26439 0.39494
C12 C 0.13298 -0.14489 0.47382
C13 C 0.12951 0.13443 0.32826
C14 C 0.08720 -0.24909 0.45925
C15 C 0.17258 0.22054 0.27469
C16 C 0.12486 0.33739 0.28473
C17 C 0.27496 0.18915 0.21702
C18 C 0.18437 0.41969 0.24111
C19 C 0.33422 0.27070 0.17281
C20 C 0.29340 0.38690 0.18528
C21 C 0.52989 0.47411 0.12032
C22 C 0.57332 0.56086 0.07302
C23 C 0.67403 0.39450 0.14531
C24 C 0.75575 0.56515 0.05450
C25 C 0.43316 0.64441 0.04289
C26 C 0.85140 0.40098 0.12580
C27 C 0.89435 0.48705 0.08029
H52 H 0.00107 -0.19023 0.29729
H53 H 0.17169 0.02221 0.43891
H54 H -0.03256 0.03150 0.28008
H55 H 0.19994 -0.01350 0.26926
H56 H 0.16795 -0.13190 0.52367
H57 H 0.24615 0.11908 0.36002
H58 H 0.01479 0.17321 0.35976
H59 H 0.04470 0.36409 0.32913
H60 H 0.31018 0.09960 0.20565
H61 H 0.14948 0.50995 0.25101
H62 H 0.41134 0.24456 0.12786
H63 H 0.26473 0.53885 0.12505
H64 H 0.64350 0.32750 0.18087
H65 H 0.78593 0.63248 0.01903
H66 H 0.95869 0.33835 0.14653
H67 H 1.03387 0.49180 0.06468
H68 H 0.38287 0.76811 -0.02297
Cl2 Cl 0.62468 0.09521 0.37622
Cl3 Cl 0.38570 0.16847 0.50579
O28 O 0.98834 1.21488 -0.00239
O29 O 0.76526 1.15136 0.06029
N30 N 0.84915 0.97476 0.14412
C31 C 0.58046 0.84824 0.27834
C32 C 0.62210 0.73079 0.26879
C33 C 0.65688 0.92751 0.23760
C34 C 0.54161 0.64820 0.31655
C35 C 0.74105 0.69627 0.21564
C36 C 0.77891 0.89175 0.18543
C37 C 0.59964 0.52276 0.30283
C38 C 0.81858 0.77503 0.17443
C39 C 0.54244 0.43748 0.35433
C40 C 1.02431 0.97470 0.12185
C41 C 0.59788 0.32109 0.34481
C42 C 0.43796 0.46795 0.41140
C43 C 1.06937 1.06050 0.07413
C44 C 1.16681 0.89319 0.14618
C45 C 0.55053 0.23812 0.39061
C46 C 0.39009 0.38542 0.45755
C47 C 1.25196 1.06233 0.05479
C48 C 0.93044 1.14496 0.04398
C49 C 1.34427 0.89682 0.12548
C50 C 0.44577 0.26992 0.44771
C51 C 1.38902 0.98219 0.07984
H69 H 0.48799 0.87786 0.31930
H70 H 0.62357 1.01822 0.24632
H71 H 0.39314 0.66959 0.31739
H72 H 0.57939 0.66395 0.36640
H73 H 0.77410 0.60642 0.20482
H74 H 0.74789 0.50463 0.29616
H75 H 0.54960 0.50552 0.25517
H76 H 0.90660 0.74587 0.13244
H77 H 0.76168 1.04391 0.12683
H78 H 0.68028 0.29410 0.30102
H79 H 0.39167 0.55726 0.42093
H80 H 1.13565 0.82695 0.18216
H81 H 0.30751 0.41068 0.50148
H82 H 1.28333 1.12925 0.01923
H83 H 1.45030 0.83252 0.14551
H84 H 1.52885 0.98497 0.06379
H85 H 0.88121 1.26823 -0.02221
#END

data_XXIII-D-N39-PBE-MBD-tight
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.62260
_cell_length_b                   10.87470
_cell_length_c                   14.21820
_cell_angle_alpha                90
_cell_angle_beta                 116.4070
_cell_angle_gamma                90
_cell_volume                     1886.53
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl12 Cl 0.64291 0.05262 1.11979
Cl13 Cl 0.70615 0.29534 1.25910
O131 O 0.07905 0.40870 -0.04564
O132 O 0.10411 0.47347 0.11398
N133 N 0.28125 0.39691 0.28156
C134 C 0.59834 0.31688 0.90752
C135 C 0.60378 0.20328 0.95553
C136 C 0.62205 0.42333 0.96937
C137 C 0.56632 0.32550 0.79183
C138 C 0.63496 0.19558 1.06306
C139 C 0.65405 0.41673 1.07674
C140 C 0.44820 0.37293 0.72914
C141 C 0.66167 0.30256 1.12433
C142 C 0.41081 0.37871 0.61243
C143 C 0.39761 0.27131 0.55337
C144 C 0.38429 0.49088 0.55873
C145 C 0.35755 0.27516 0.44476
C146 C 0.34499 0.49623 0.45019
C147 C 0.33037 0.38824 0.39195
C148 C 0.30611 0.33280 0.21238
C149 C 0.23733 0.34051 0.10138
C150 C 0.40207 0.26031 0.24687
C151 C 0.26844 0.27804 0.03180
C152 C 0.13630 0.41191 0.05787
C153 C 0.42881 0.19922 0.17618
C154 C 0.36248 0.20775 0.06744
H155 H 0.58602 0.11846 0.90995
H156 H 0.61705 0.51322 0.93361
H157 H 0.57465 0.23492 0.76172
H158 H 0.62273 0.38814 0.77877
H159 H 0.67421 0.49975 1.12467
H160 H 0.44144 0.46475 0.75822
H161 H 0.39284 0.31247 0.74580
H162 H 0.41522 0.18201 0.59254
H163 H 0.39368 0.57581 0.60279
H164 H 0.34336 0.18991 0.40044
H165 H 0.32478 0.58459 0.40982
H166 H 0.21560 0.45461 0.24660
H167 H 0.45664 0.25470 0.33040
H168 H 0.21535 0.28708 -0.05193
H169 H 0.50391 0.14517 0.20603
H170 H 0.38454 0.15936 0.01260
H171 H 0.00789 0.45783 -0.06873
#END

data_XXIII-E-PBE-MBD-tight
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   6.64270
_cell_length_b                   11.97260
_cell_length_c                   23.80760
_cell_angle_alpha                79.8950
_cell_angle_beta                 82.0920
_cell_angle_gamma                83.1360
_cell_volume                     1837.48
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.76187 0.07432 0.48277
Cl0 Cl 1.09469 0.04103 0.37545
O4 O -0.12974 0.25595 -0.06006
O5 O -0.05871 0.29168 -0.15638
N6 N 0.11066 0.33180 0.00325
C7 C 0.22129 0.36930 -0.04814
C8 C 0.15820 0.35722 -0.10165
C9 C 0.18134 0.30910 0.05769
C10 C -0.01993 0.29828 -0.10418
C11 C 0.27566 0.39919 -0.15340
C12 C 0.37526 0.25193 0.06560
C13 C 0.50954 0.46576 -0.10138
C14 C 0.05121 0.33683 0.10585
C15 C 0.30390 0.24569 0.16919
C16 C 0.11267 0.30498 0.16068
C17 C 0.43491 0.22153 0.12040
C18 C 0.39880 0.42466 -0.04990
C19 C 0.85355 0.10797 0.36576
C20 C 0.61406 0.20532 0.30018
C21 C 0.70859 0.12380 0.41299
C22 C 0.44965 0.45242 -0.15390
C23 C 0.80512 0.14786 0.31000
C24 C 0.47222 0.22174 0.34802
C25 C 0.56108 0.24798 0.24004
C26 C 0.51781 0.18101 0.40362
C27 C 0.36381 0.20425 0.22873
H52 H -0.18019 0.24497 -0.15459
H53 H 0.22746 0.38673 -0.19356
H54 H 0.47603 0.22745 0.02872
H55 H 0.64485 0.50892 -0.10092
H56 H -0.09888 0.38249 0.10033
H57 H 0.00869 0.32680 0.19769
H58 H 0.58450 0.17479 0.12524
H59 H 0.44792 0.43390 -0.00942
H60 H 0.54098 0.48119 -0.19429
H61 H 0.91972 0.13362 0.27390
H62 H 0.32180 0.26602 0.34221
H63 H 0.54249 0.34186 0.23256
H64 H 0.68860 0.22258 0.20876
H65 H 0.40466 0.19275 0.44026
H66 H 0.23721 0.22900 0.26042
H67 H 0.38449 0.11019 0.23639
H68 H -0.02399 0.30195 -0.00059
Cl2 Cl 0.56245 0.42223 0.67790
Cl3 Cl 0.94865 0.49336 0.72478
O28 O 0.42111 0.86666 0.06247
O29 O 0.35192 0.82823 0.15873
N30 N 0.61122 0.88186 0.22219
C31 C 0.63739 0.93172 0.11801
C32 C 0.71006 0.93355 0.17178
C33 C 0.46072 0.87215 0.11479
C34 C 0.97925 1.04675 0.11994
C35 C 0.73934 0.98798 0.06693
C36 C 0.88242 0.99283 0.17092
C37 C 0.90833 1.04507 0.06726
C38 C 0.68047 0.85631 0.27660
C39 C 0.88328 0.81549 0.28433
C40 C 0.53840 0.86653 0.32523
C41 C 0.94106 0.78697 0.33947
C42 C 0.80074 0.79719 0.38827
C43 C 0.59810 0.83709 0.38010
C44 C 0.90829 0.53379 0.65356
C45 C 0.70604 0.53904 0.57571
C46 C 0.86407 0.76298 0.44769
C47 C 0.73876 0.50227 0.63295
C48 C 0.79383 0.64665 0.47658
C49 C 1.00601 0.63947 0.55922
C50 C 1.04167 0.60228 0.61616
C51 C 0.83770 0.60841 0.53792
H69 H 0.30131 0.81858 0.06421
H70 H 1.11160 1.09165 0.12110
H71 H 0.68050 0.98649 0.02662
H72 H 0.93865 0.99593 0.21137
H73 H 0.98426 1.08797 0.02723
H74 H 0.99390 0.80299 0.24724
H75 H 0.38062 0.89854 0.31947
H76 H 1.09946 0.75484 0.34459
H77 H 0.48547 0.84675 0.41737
H78 H 0.57134 0.51470 0.56108
H79 H 0.80108 0.82828 0.47439
H80 H 1.03119 0.76022 0.44491
H81 H 0.62826 0.64869 0.47520
H82 H 0.86551 0.58184 0.45044
H83 H 1.11063 0.69473 0.53150
H84 H 1.17231 0.62746 0.63236
H85 H 0.47711 0.85236 0.21732
#END

data_XXIII-N70-PBE-MBD-tight
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.03400
_cell_length_b                   10.42760
_cell_length_c                   14.35800
_cell_angle_alpha                90
_cell_angle_beta                 106.6780
_cell_angle_gamma                90
_cell_volume                     1869.35
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.67518 0.07391 -0.16189
Cl0 Cl -0.65381 0.37441 -0.18897
O2 O 0.56315 0.41549 0.42252
O3 O 0.39461 0.48287 0.40586
N4 N 0.24389 0.43046 0.23983
C5 C -0.34824 0.26558 -0.07340
C6 C -0.44052 0.33884 -0.11184
C7 C -0.35931 0.13309 -0.06309
C8 C -0.23908 0.32599 -0.04076
C9 C -0.54123 0.28085 -0.14036
C10 C -0.45930 0.07466 -0.09120
C11 C -0.20819 0.36649 0.06725
C12 C -0.55099 0.14824 -0.12980
C13 C -0.08970 0.38725 0.10975
C14 C -0.02039 0.28172 0.12209
C15 C -0.04494 0.50752 0.13980
C16 C 0.08920 0.29483 0.16349
C17 C 0.06523 0.52217 0.18109
C18 C 0.13316 0.41585 0.19327
C19 C 0.32550 0.37824 0.21031
C20 C 0.43386 0.37825 0.27200
C21 C 0.30632 0.32639 0.11568
C22 C 0.51614 0.32887 0.23624
C23 C 0.46174 0.42909 0.37079
C24 C 0.38905 0.27891 0.08343
C25 C 0.49530 0.27978 0.14328
H26 H -0.43495 0.44220 -0.12061
H27 H -0.28826 0.07430 -0.03309
H28 H -0.17987 0.25625 -0.05075
H29 H -0.23450 0.40963 -0.08593
H30 H -0.46728 -0.02849 -0.08443
H31 H -0.25308 0.45299 0.07520
H32 H -0.23366 0.29025 0.10908
H33 H -0.05383 0.18643 0.10129
H34 H -0.09679 0.59143 0.13194
H35 H 0.14078 0.21067 0.17507
H36 H 0.09869 0.61656 0.20475
H37 H 0.26729 0.47430 0.30623
H38 H 0.22500 0.32685 0.06716
H39 H 0.59780 0.33131 0.28396
H40 H 0.37052 0.24171 0.00961
H41 H 0.56014 0.24357 0.11677
H42 H 0.57537 0.45551 0.48986
#END

data_XXIV-Exp-N2-PBE-MBD-tight
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   4.15580
_cell_length_b                   21.02040
_cell_length_c                   10.00260
_cell_angle_alpha                90
_cell_angle_beta                 98.0890
_cell_angle_gamma                90
_cell_volume                     865.099
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S0 S 0.27704 0.07129 0.57488
O2 O 0.27098 -0.06201 0.91805
O3 O 0.44042 -0.03808 0.71792
N4 N 0.20839 0.13958 0.35620
N5 N -0.02105 0.18796 0.52589
C6 C 0.30005 -0.02362 0.81549
C7 C 0.14773 0.03839 0.82557
C8 C 0.12510 0.08228 0.72649
C9 C 0.13811 0.13993 0.48155
H11 H 0.38236 -0.10550 0.91181
H12 H 0.04155 0.04905 0.91654
H13 H 0.00421 0.12712 0.74243
H14 H 0.16058 0.17917 0.29800
H15 H 0.33831 0.10264 0.32005
H16 H -0.11260 0.22252 0.45678
H17 H -0.08035 0.19171 0.62163
Cl1 Cl 0.64996 0.27561 0.28973
O10 O 0.44781 0.17142 0.06871
H18 H 0.48362 0.18773 -0.02051
H19 H 0.52249 0.20544 0.13423
#END

data_XXV-Exp-N6-PBE-MBD-tight
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.41390
_cell_length_b                   27.29680
_cell_length_c                   8.03590
_cell_angle_alpha                90
_cell_angle_beta                 110.3740
_cell_angle_gamma                90
_cell_volume                     2141.43
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.64707 0.14414 0.50405
N0 N 0.43161 0.18047 0.32711
C2 C 0.45385 0.14388 0.61750
C3 C 0.38143 0.17279 0.46936
C4 C 0.25759 0.19439 0.46179
C5 C 0.39925 0.13678 0.75229
C6 C 0.59046 0.12184 0.63274
C7 C 0.20588 0.18732 0.59796
C8 C 0.53501 0.14479 0.32840
C9 C 0.48862 0.22974 0.32557
C10 C 0.27595 0.15837 0.74649
C11 C 0.63019 0.23462 0.46371
C12 C 0.22285 0.15210 0.89672
C13 C 0.70162 0.19326 0.55182
C14 C 0.69298 0.28053 0.50567
C15 C 0.83051 0.19873 0.68368
C16 C 0.82387 0.28659 0.63132
C17 C 0.89073 0.24472 0.72223
C18 C 0.89163 0.33599 0.66638
H34 H 0.20174 0.21635 0.34561
H35 H 0.45561 0.11385 0.86587
H36 H 0.58126 0.08212 0.60712
H37 H 0.66613 0.12600 0.76665
H38 H 0.10837 0.20403 0.58883
H39 H 0.57793 0.15458 0.22590
H40 H 0.49091 0.10791 0.30161
H41 H 0.41888 0.25713 0.34690
H42 H 0.49223 0.23691 0.19233
H43 H 0.11237 0.15914 0.85372
H44 H 0.24112 0.11508 0.95341
H45 H 0.27382 0.17725 1.00736
H46 H 0.63690 0.31249 0.43542
H47 H 0.88264 0.16641 0.75566
H48 H 0.99164 0.24817 0.82499
H49 H 0.98623 0.33638 0.63452
H50 H 0.82475 0.36479 0.58629
H51 H 0.91993 0.34626 0.80673
O19 O 0.38545 0.03397 0.35557
O20 O 0.18659 0.06596 0.20539
O21 O -0.09709 0.07632 0.77823
O22 O -0.14905 0.09396 0.48659
O23 O 0.29033 -0.03758 1.03814
O24 O 0.43871 -0.04975 0.90616
N25 N 0.26809 0.04681 0.33903
N26 N 0.33461 -0.03048 0.91715
C27 C 0.22290 0.03866 0.49159
C28 C 0.10041 0.05959 0.48876
C29 C 0.30401 0.01017 0.63214
C30 C 0.05823 0.05261 0.63408
C31 C 0.25663 0.00270 0.77200
C32 C 0.13681 0.02393 0.77739
C33 C -0.07104 0.07547 0.64073
H52 H 0.03968 0.08123 0.37516
H53 H 0.39942 -0.00598 0.63241
H54 H 0.10402 0.01828 0.89066
H55 H -0.23652 0.11367 0.49852
#END

data_XXVI-Exp-N1-PBE-MBD-tight
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   10.30260
_cell_length_b                   11.00390
_cell_length_c                   13.89060
_cell_angle_alpha                78.7290
_cell_angle_beta                 74.0580
_cell_angle_gamma                64.2950
_cell_volume                     1359.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.80793 0.16501 0.14550
Cl0 Cl 0.57139 0.64863 0.12032
O2 O 0.97874 0.67873 -0.07904
O3 O 0.80420 0.21166 0.43084
N4 N 0.87193 0.66385 0.08816
N5 N 0.86535 0.33200 0.28347
C6 C 1.09432 0.47410 0.28047
C7 C 1.24000 0.45673 0.22431
C8 C 1.07796 0.41901 0.38226
C9 C 0.97170 0.54519 0.23318
C10 C 1.36153 0.38648 0.27148
C11 C 1.25747 0.51172 0.12303
C12 C 1.19852 0.35081 0.42591
C13 C 0.99530 0.59586 0.13227
C14 C 0.81927 0.56706 0.29068
C15 C 1.34153 0.33460 0.37044
C16 C 1.13940 0.57951 0.07755
C17 C 0.77063 0.46257 0.31378
C18 C 0.71939 0.69838 0.32284
C19 C 0.86673 0.69951 -0.01097
C20 C 0.62338 0.48653 0.36503
C21 C 0.57116 0.72084 0.37592
C22 C 0.76328 0.80789 0.30682
C23 C 0.71702 0.77449 -0.03566
C24 C 0.52634 0.61211 0.39485
C25 C 0.86993 0.21571 0.34203
C26 C 0.47318 0.85040 0.40847
C27 C 0.66550 0.93271 0.33988
C28 C 0.71266 0.86698 -0.12153
C29 C 0.58398 0.76245 0.01445
C30 C 0.96664 0.08633 0.29312
C31 C 0.51897 0.95488 0.38991
C32 C 0.58352 0.94565 -0.15520
C33 C 0.45380 0.83974 -0.01944
C34 C 1.07469 -0.01241 0.34260
C35 C 0.95032 0.05457 0.20527
C36 C 0.45319 0.93204 -0.10374
C37 C 1.16627 -0.13671 0.30428
C38 C 1.04167 -0.07008 0.16625
C39 C 1.15016 -0.16513 0.21568
H40 H 0.96825 0.43166 0.42621
H41 H 1.47151 0.37412 0.22772
H42 H 1.36805 0.49885 0.08026
H43 H 1.18369 0.30932 0.50414
H44 H 1.43515 0.28104 0.40669
H45 H 1.15433 0.61969 -0.00057
H46 H 0.77334 0.67760 0.13680
H47 H 0.58799 0.40370 0.37968
H48 H 0.93599 0.32436 0.21382
H49 H 0.87650 0.79183 0.26924
H50 H 0.41359 0.62920 0.43479
H51 H 0.36167 0.86463 0.44986
H52 H 0.70185 1.01495 0.32768
H53 H 0.81505 0.87662 -0.16112
H54 H 0.44263 1.05443 0.41430
H55 H 0.58458 1.01702 -0.22153
H56 H 0.35290 0.82775 0.02137
H57 H 1.08521 0.00998 0.41248
H58 H 0.35100 0.99223 -0.12958
H59 H 1.24922 -0.21167 0.34395
H60 H 1.02574 -0.09293 0.09851
H61 H 1.21986 -0.26292 0.18579
#END


# PBE+TS (light) structures corresponding to 300 K
# according to the quasi-harmonic approximation:

data_XXIII-A-N85-PBE-TS-light-qha
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   11.11210
_cell_length_b                   10.45270
_cell_length_c                   16.28050
_cell_angle_alpha                90
_cell_angle_beta                 94.3350
_cell_angle_gamma                90
_cell_volume                     1885.59
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.00124 0.95272 -0.40087
Cl0 Cl -0.03762 0.65387 -0.43494
O2 O 0.63356 0.90402 0.49380
O3 O 0.48625 0.97227 0.40052
N4 N 0.50080 0.90844 0.24253
C5 C 0.20682 0.79006 -0.21481
C6 C 0.14752 0.87941 -0.26776
C7 C 0.18747 0.65940 -0.23045
C8 C 0.28641 0.83210 -0.14071
C9 C 0.07264 0.83873 -0.33547
C10 C 0.11286 0.61831 -0.29764
C11 C 0.21436 0.83801 -0.06305
C12 C 0.05536 0.70784 -0.35070
C13 C 0.29230 0.85842 0.01568
C14 C 0.33222 0.75250 0.06336
C15 C 0.32642 0.98073 0.04395
C16 C 0.40240 0.76742 0.13713
C17 C 0.39735 0.99694 0.11770
C18 C 0.43551 0.89032 0.16488
C19 C 0.60619 0.84829 0.26919
C20 C 0.65283 0.85446 0.35387
C21 C 0.67501 0.78096 0.21336
C22 C 0.76718 0.80083 0.37725
C23 C 0.58487 0.91448 0.41699
C24 C 0.78531 0.72702 0.23916
C25 C 0.83397 0.73846 0.32111
H26 H 0.15964 0.98179 -0.25725
H27 H 0.23252 0.58826 -0.18972
H28 H 0.36155 0.76402 -0.12989
H29 H 0.32610 0.92639 -0.15168
H30 H 0.10024 0.51690 -0.31043
H31 H 0.14651 0.91441 -0.07155
H32 H 0.16415 0.74783 -0.05818
H33 H 0.30351 0.65687 0.04345
H34 H 0.29733 1.06515 0.00815
H35 H 0.42823 0.68429 0.17489
H36 H 0.42224 1.09267 0.13939
H37 H 0.46137 0.95958 0.28694
H38 H 0.64137 0.77421 0.14889
H39 H 0.80223 0.81075 0.44120
H40 H 0.83522 0.67677 0.19396
H41 H 0.92338 0.70089 0.33994
H42 H 0.58206 0.95233 0.53304
#END

data_XXIII-B-N4-PBE-TS-light-qha
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.20480
_cell_length_b                   7.86340
_cell_length_c                   18.19070
_cell_angle_alpha                88.6650
_cell_angle_beta                 82.0160
_cell_angle_gamma                64.7920
_cell_volume                     922.657
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.23629 1.42167 0.01427
Cl0 Cl -0.42850 1.21332 0.13514
O2 O 1.43800 -0.19919 0.50028
O3 O 1.34963 0.06493 0.43508
N4 N 1.05580 0.14611 0.34956
C5 C -0.02940 0.97934 0.14711
C6 C 0.18616 0.90822 0.12947
C7 C 0.26633 0.99575 0.07401
C8 C 0.32633 0.73938 0.16793
C9 C -0.16082 1.13449 0.11169
C10 C 0.13662 1.15159 0.03896
C11 C 0.50259 0.76642 0.19788
C12 C -0.07799 1.22334 0.05801
C13 C 0.64663 0.59647 0.23489
C14 C 0.56991 0.52096 0.29600
C15 C 0.86130 0.51343 0.21156
C16 C 0.70131 0.37235 0.33386
C17 C 0.99468 0.36235 0.24833
C18 C 0.91612 0.29097 0.31021
C19 C 1.04069 -0.01414 0.37457
C20 C 1.17642 -0.13242 0.42407
C21 C 0.89596 -0.07167 0.35104
C22 C 1.16447 -0.30170 0.44582
C23 C 1.32615 -0.08113 0.45304
C24 C 0.88915 -0.23873 0.37330
C25 C 1.02505 -0.35671 0.42043
H26 H -0.09744 0.91371 0.18928
H27 H 0.43318 0.94202 0.05774
H28 H 0.23196 0.70547 0.21359
H29 H 0.39597 0.61669 0.12869
H30 H 0.19945 1.22022 -0.00357
H31 H 0.59515 0.80284 0.15241
H32 H 0.43301 0.88843 0.23775
H33 H 0.40414 0.58229 0.31602
H34 H 0.92609 0.56658 0.16343
H35 H 0.63838 0.32239 0.38320
H36 H 1.16096 0.29805 0.22898
H37 H 1.17416 0.16611 0.36758
H38 H 0.78896 0.01779 0.31466
H39 H 1.27037 -0.39025 0.48279
H40 H 0.77675 -0.27897 0.35363
H41 H 1.02007 -0.48896 0.43676
H42 H 1.52357 -0.14270 0.52223
#END

data_XXIII-C-N6-PBE-TS-light-qha
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.58500
_cell_length_b                   11.94960
_cell_length_c                   20.36890
_cell_angle_alpha                86.5150
_cell_angle_beta                 87.1390
_cell_angle_gamma                80.2790
_cell_volume                     1814.84
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.12799 0.09442 0.37672
Cl0 Cl -0.11389 0.16909 0.50577
O4 O 0.48646 1.21396 -0.00047
O5 O 0.26342 1.14891 0.05986
N6 N 0.34568 0.97082 0.14265
C9 C 0.08119 0.84635 0.27756
C10 C 0.12118 0.72914 0.26790
C11 C 0.15641 0.92485 0.23655
C12 C 0.03969 0.64712 0.31522
C13 C 0.23789 0.69399 0.21467
C14 C 0.27556 0.88840 0.18409
C15 C 0.10294 0.52154 0.30309
C16 C 0.31357 0.77192 0.17305
C17 C 0.04470 0.43661 0.35432
C18 C 0.52023 0.96989 0.12102
C19 C 0.10007 0.32032 0.34503
C20 C -0.06056 0.46744 0.41086
C21 C 0.56532 1.05602 0.07400
C22 C 0.66164 0.88709 0.14511
C23 C 0.05199 0.23815 0.39067
C24 C -0.10936 0.38552 0.45675
C25 C 0.74650 1.05669 0.05472
C26 C 0.42763 1.14236 0.04434
C27 C 0.83774 0.88972 0.12457
C28 C -0.05341 0.27027 0.44720
C29 C 0.88241 0.97525 0.07949
H52 H -0.00879 0.87645 0.31871
H53 H 0.12451 1.01531 0.24534
H54 H -0.10750 0.66716 0.31320
H55 H 0.07044 0.66522 0.36547
H56 H 0.27077 0.60436 0.20417
H57 H 0.25043 0.50436 0.29840
H58 H 0.05820 0.50268 0.25499
H59 H 0.39914 0.74211 0.13094
H60 H 0.25910 1.04036 0.12500
H61 H 0.18307 0.29273 0.30180
H62 H -0.10641 0.55657 0.42026
H63 H 0.63120 0.82031 0.18045
H64 H -0.19240 0.41099 0.50021
H65 H 0.77708 1.12364 0.01945
H66 H 0.94265 0.82408 0.14401
H67 H 1.02129 0.97706 0.06390
H68 H 0.38009 1.26830 -0.01979
Cl2 Cl 0.58598 -0.35256 0.52152
Cl3 Cl 0.48196 -0.38947 0.37508
O7 O 0.99225 0.71599 -0.00225
O8 O 0.76931 0.64692 0.05596
N30 N 0.85376 0.46810 0.13873
C31 C 0.59163 -0.06997 0.35999
C32 C 0.54182 -0.17390 0.34626
C33 C 0.63794 -0.05629 0.42444
C34 C 0.59881 0.02074 0.30496
C35 C 0.54101 -0.26088 0.39505
C36 C 0.63526 -0.14256 0.47350
C37 C 0.63624 0.13422 0.32717
C38 C 0.58788 -0.24569 0.45929
C39 C 0.67875 0.22008 0.27355
C40 C 0.64278 0.33629 0.28578
C41 C 0.76747 0.18868 0.21362
C42 C 0.69965 0.41788 0.24157
C43 C 0.82352 0.26966 0.16874
C44 C 0.79382 0.38485 0.18301
C45 C 1.02816 0.47103 0.11847
C46 C 1.07243 0.55811 0.07203
C47 C 1.17058 0.39029 0.14387
C48 C 1.25390 0.56168 0.05450
C49 C 0.93377 0.64276 0.04170
C50 C 1.34707 0.39627 0.12548
C51 C 1.39075 0.48266 0.08076
H69 H 0.50234 -0.18815 0.29712
H70 H 0.67778 0.02236 0.43787
H71 H 0.47281 0.03397 0.27869
H72 H 0.70305 -0.01400 0.26860
H73 H 0.67041 -0.12944 0.52326
H74 H 0.75285 0.11753 0.35869
H75 H 0.52370 0.17419 0.35868
H76 H 0.57504 0.36262 0.33225
H77 H 0.79392 0.09991 0.20090
H78 H 0.67456 0.50737 0.25302
H79 H 0.88929 0.24397 0.12197
H80 H 0.76409 0.53587 0.12105
H81 H 1.13950 0.32250 0.17839
H82 H 1.28421 0.62907 0.01949
H83 H 1.45298 0.33264 0.14619
H84 H 1.52955 0.48670 0.06611
H85 H 0.88544 0.76865 -0.02240
#END

data_XXIII-D-N39-PBE-TS-light-qha
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.56110
_cell_length_b                   10.95660
_cell_length_c                   14.28910
_cell_angle_alpha                90
_cell_angle_beta                 115.9820
_cell_angle_gamma                90
_cell_volume                     1908.54
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.64433 0.43816 0.61705
Cl0 Cl 0.69840 0.19244 0.75142
O2 O 0.07860 0.09310 -0.54639
O3 O 0.10393 0.02774 -0.38739
N4 N 0.28054 0.10526 -0.22147
C5 C 0.59508 0.17826 0.40173
C6 C 0.60281 0.29052 0.45124
C7 C 0.61494 0.07120 0.46121
C8 C 0.56470 0.17180 0.28680
C9 C 0.63254 0.29592 0.55787
C10 C 0.64549 0.07563 0.56774
C11 C 0.44283 0.13675 0.22249
C12 C 0.65533 0.18829 0.61671
C13 C 0.40736 0.12977 0.10677
C14 C 0.38862 0.23594 0.04627
C15 C 0.38843 0.01690 0.05575
C16 C 0.34959 0.22997 -0.06140
C17 C 0.35035 0.00947 -0.05186
C18 C 0.32926 0.11616 -0.11158
C19 C 0.30436 0.17091 -0.29065
C20 C 0.23592 0.16290 -0.40073
C21 C 0.39928 0.24534 -0.25668
C22 C 0.26642 0.22657 -0.47016
C23 C 0.13560 0.09008 -0.44348
C24 C 0.42501 0.30830 -0.32707
C25 C 0.35925 0.29904 -0.43499
H26 H 0.58889 0.37583 0.40788
H27 H 0.60769 -0.01758 0.42431
H28 H 0.58142 0.26003 0.25976
H29 H 0.61636 0.10357 0.27283
H30 H 0.66255 -0.00795 0.61361
H31 H 0.42761 0.04805 0.24990
H32 H 0.39183 0.20380 0.23868
H33 H 0.39967 0.32534 0.08331
H34 H 0.40307 -0.06694 0.10116
H35 H 0.33036 0.31376 -0.10697
H36 H 0.33654 -0.07923 -0.09013
H37 H 0.21481 0.04754 -0.25561
H38 H 0.45369 0.25122 -0.17387
H39 H 0.21383 0.21665 -0.55314
H40 H 0.49909 0.36409 -0.29763
H41 H 0.38094 0.34846 -0.48945
H42 H 0.00816 0.04299 -0.56848
#END

data_XXIII-E-PBE-TS-light-qha
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   6.71060
_cell_length_b                   11.88520
_cell_length_c                   24.02690
_cell_angle_alpha                80.3700
_cell_angle_beta                 82.7660
_cell_angle_gamma                83.7810
_cell_volume                     1866.79
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.23994 0.42594 0.01918
Cl0 Cl -0.09285 0.46220 0.12434
O4 O 1.12314 0.24604 0.56123
O5 O 1.06431 0.20399 0.65669
N6 N 0.87744 0.17134 0.49882
C7 C 0.76942 0.13323 0.54975
C8 C 0.83836 0.14342 0.60261
C9 C 0.80805 0.19319 0.44452
C10 C 1.01824 0.20140 0.60489
C11 C 0.72578 0.10058 0.65409
C12 C 0.61574 0.24840 0.43572
C13 C 0.48432 0.03736 0.60305
C14 C 0.93883 0.16585 0.39731
C15 C 0.68928 0.25303 0.33329
C16 C 0.87938 0.19603 0.34267
C17 C 0.55778 0.27649 0.38110
C18 C 0.59028 0.07917 0.55185
C19 C 0.14689 0.39595 0.13529
C20 C 0.38134 0.30123 0.20170
C21 C 0.29124 0.37917 0.08926
C22 C 0.55063 0.04830 0.65490
C23 C 0.19293 0.35807 0.19085
C24 C 0.52291 0.28416 0.15501
C25 C 0.42981 0.25919 0.26193
C26 C 0.47968 0.32327 0.09956
C27 C 0.63361 0.29413 0.27366
H52 H 1.18504 0.25109 0.65460
H53 H 0.77820 0.11218 0.69366
H54 H 0.51427 0.27318 0.47159
H55 H 0.34706 -0.00395 0.60282
H56 H 1.08780 0.12193 0.40342
H57 H 0.98420 0.17461 0.30658
H58 H 0.40866 0.32071 0.37586
H59 H 0.53496 0.07157 0.51214
H60 H 0.46294 0.01880 0.69499
H61 H 0.07888 0.37356 0.22590
H62 H 0.67143 0.24083 0.16151
H63 H 0.43200 0.16501 0.27065
H64 H 0.30762 0.29203 0.29159
H65 H 0.59275 0.31128 0.06390
H66 H 0.75517 0.26216 0.24354
H67 H 0.62873 0.38858 0.26485
H68 H 1.01183 0.20112 0.50290
Cl2 Cl 0.46055 1.07056 -0.17573
Cl3 Cl 0.07210 1.00180 -0.22409
O28 O 0.58095 0.63096 0.43673
O29 O 0.64156 0.67429 0.34139
N30 N 0.37959 0.62311 0.27824
C31 C 0.35697 0.57115 0.38125
C32 C 0.28083 0.57167 0.32797
C33 C 0.53586 0.62893 0.38471
C34 C 0.00930 0.46143 0.37894
C35 C 0.25651 0.51454 0.43162
C36 C 0.10483 0.51542 0.32863
C37 C 0.08510 0.45961 0.43103
C38 C 0.31152 0.64781 0.22385
C39 C 0.11495 0.69532 0.21510
C40 C 0.44947 0.62951 0.17650
C41 C 0.05913 0.72276 0.16017
C42 C 0.19575 0.70545 0.11258
C43 C 0.39211 0.65840 0.12180
C44 C 0.10920 0.96307 -0.15266
C45 C 0.30858 0.95733 -0.07465
C46 C 0.13421 0.73909 0.05329
C47 C 0.27890 0.99301 -0.13161
C48 C 0.21535 0.85296 0.02361
C49 C 0.00377 0.86185 -0.05922
C50 C -0.02840 0.89777 -0.11598
C51 C 0.17301 0.89076 -0.03749
H69 H 0.70123 0.67830 0.43481
H70 H -0.12657 0.41971 0.37773
H71 H 0.31847 0.51427 0.47142
H72 H 0.04371 0.51538 0.28878
H73 H 0.01044 0.41594 0.47031
H74 H 0.00796 0.71378 0.25109
H75 H 0.60194 0.59191 0.18311
H76 H -0.09457 0.75939 0.15425
H77 H 0.50131 0.64251 0.08559
H78 H 0.44395 0.98002 -0.05983
H79 H 0.18855 0.67054 0.02794
H80 H -0.03149 0.74644 0.05593
H81 H 0.37987 0.84631 0.02494
H82 H 0.15316 0.92076 0.04877
H83 H -0.10467 0.80935 -0.03204
H84 H -0.15971 0.87441 -0.13250
H85 H 0.51316 0.65271 0.28349
#END

data_XXIII-N18-PBE-TS-light-qha
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.77790
_cell_length_b                   10.76750
_cell_length_c                   10.97480
_cell_angle_alpha                88.7740
_cell_angle_beta                 81.3890
_cell_angle_gamma                88.7300
_cell_volume                     908.388
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.90315 0.84802 1.04296
Cl0 Cl 0.85125 0.63420 1.25377
O2 O 0.27844 -0.46936 0.47902
O3 O 0.46007 -0.38361 0.59463
N4 N 0.36776 -0.16451 0.69644
C5 C 0.76093 0.48835 1.07654
C6 C 0.73287 0.45946 0.95715
C7 C 0.76431 0.55194 0.86498
C8 C 0.66981 0.33081 0.93500
C9 C 0.81479 0.60580 1.10387
C10 C 0.81815 0.66987 0.89155
C11 C 0.66544 0.30049 0.79998
C12 C 0.84137 0.69829 1.01134
C13 C 0.58995 0.17629 0.77691
C14 C 0.60722 0.06852 0.84859
C15 C 0.50012 0.16630 0.67582
C16 C 0.53213 -0.04299 0.82318
C17 C 0.42755 0.05563 0.64819
C18 C 0.43998 -0.05030 0.72326
C19 C 0.21395 -0.17779 0.65086
C20 C 0.18099 -0.28768 0.58704
C21 C 0.08154 -0.08438 0.66707
C22 C 0.01844 -0.30036 0.54621
C23 C 0.31532 -0.38333 0.55562
C24 C -0.07430 -0.09844 0.62273
C25 C -0.10850 -0.20772 0.56317
H26 H 0.74207 0.41812 1.15016
H27 H 0.74894 0.53318 0.77013
H28 H 0.75267 0.26272 0.97649
H29 H 0.53806 0.32146 0.98741
H30 H 0.84293 0.74067 0.81903
H31 H 0.58809 0.37245 0.75897
H32 H 0.79821 0.30556 0.74823
H33 H 0.67904 0.06995 0.92657
H34 H 0.48579 0.24790 0.61749
H35 H 0.54486 -0.12476 0.88174
H36 H 0.36069 0.05052 0.56811
H37 H 0.44876 -0.24115 0.68570
H38 H 0.10298 -0.00031 0.71565
H39 H -0.00501 -0.38559 0.50036
H40 H -0.17165 -0.02365 0.63607
H41 H -0.23273 -0.21965 0.53079
H42 H 0.38430 -0.52691 0.45578
#END

data_XXIII-N31-PBE-TS-light-qha
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   6.74720
_cell_length_b                   8.95860
_cell_length_c                   15.67320
_cell_angle_alpha                85.4910
_cell_angle_beta                 84.4110
_cell_angle_gamma                78.9400
_cell_volume                     923.615
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.23418 1.00690 0.64841
Cl0 Cl -0.64991 0.88611 0.70313
O2 O 0.84353 0.01172 -0.08675
O3 O 0.81497 0.13191 0.03643
N4 N 0.46798 0.31251 0.08143
C5 C -0.20825 0.84280 0.50799
C6 C -0.27236 0.74634 0.45453
C7 C -0.45316 0.69387 0.48010
C8 C -0.14918 0.69797 0.37235
C9 C -0.32149 0.88615 0.58441
C10 C -0.56726 0.73663 0.55614
C11 C 0.02638 0.56178 0.38620
C12 C -0.50260 0.83318 0.60887
C13 C 0.13729 0.50213 0.30387
C14 C 0.06639 0.39309 0.26136
C15 C 0.31491 0.55040 0.26812
C16 C 0.17024 0.33142 0.18728
C17 C 0.41997 0.49051 0.19358
C18 C 0.34915 0.37966 0.15255
C19 C 0.40198 0.27484 0.00730
C20 C 0.53375 0.17541 -0.04993
C21 C 0.20408 0.33546 -0.01632
C22 C 0.46114 0.13885 -0.12564
C23 C 0.73966 0.10557 -0.03006
C24 C 0.13800 0.29847 -0.09151
C25 C 0.26586 0.19847 -0.14664
H26 H -0.06883 0.88631 0.48975
H27 H -0.50694 0.61938 0.43936
H28 H -0.08664 0.79460 0.34036
H29 H -0.24944 0.66673 0.32815
H30 H -0.70875 0.69658 0.57510
H31 H -0.03474 0.46878 0.42325
H32 H 0.13386 0.59534 0.42626
H33 H -0.07003 0.35139 0.28795
H34 H 0.37287 0.63691 0.29868
H35 H 0.11783 0.24118 0.15812
H36 H 0.55864 0.52856 0.16705
H37 H 0.61885 0.27109 0.08779
H38 H 0.10266 0.41089 0.02655
H39 H 0.56233 0.06017 -0.16705
H40 H -0.01563 0.34721 -0.10785
H41 H 0.21120 0.16697 -0.20444
H42 H 0.97965 -0.03943 -0.06425
#END

data_XXIII-N42-PBE-TS-light-qha
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.51770
_cell_length_b                   9.59880
_cell_length_c                   14.42300
_cell_angle_alpha                96.1730
_cell_angle_beta                 101.9600
_cell_angle_gamma                112.9540
_cell_volume                     916.84
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.22878 0.55584 -0.02203
Cl0 Cl -0.34066 0.19310 -0.04454
O2 O 1.21098 1.13055 0.10054
O3 O 0.89764 0.95397 0.08894
N4 N 0.77329 0.93543 0.24882
C5 C -0.15144 0.56596 0.17110
C6 C -0.14673 0.50296 0.25417
C7 C -0.20423 0.34304 0.24277
C8 C -0.08041 0.60450 0.35360
C9 C -0.21588 0.47197 0.07883
C10 C -0.26540 0.24875 0.15134
C11 C 0.12808 0.62809 0.41474
C12 C -0.27064 0.31273 0.06891
C13 C 0.29485 0.71017 0.37023
C14 C 0.35743 0.62627 0.30894
C15 C 0.38672 0.87210 0.38581
C16 C 0.51389 0.70110 0.26909
C17 C 0.54349 0.94824 0.34630
C18 C 0.61297 0.86321 0.28968
C19 C 0.96391 1.04447 0.29681
C20 C 1.11046 1.10680 0.24479
C21 C 1.02400 1.09800 0.39873
C22 C 1.30444 1.21899 0.29572
C23 C 1.06427 1.05754 0.13914
C24 C 1.21727 1.20705 0.44662
C25 C 1.35938 1.26995 0.39543
H26 H -0.10414 0.69008 0.17713
H27 H -0.20002 0.29083 0.30632
H28 H -0.19185 0.55339 0.39350
H29 H -0.07692 0.71842 0.34656
H30 H -0.31127 0.12467 0.14279
H31 H 0.12532 0.51487 0.42405
H32 H 0.15646 0.69506 0.48746
H33 H 0.28368 0.50014 0.29278
H34 H 0.33523 0.94103 0.42925
H35 H 0.56006 0.63354 0.22168
H36 H 0.60975 1.07414 0.35868
H37 H 0.75539 0.89447 0.17711
H38 H 0.91629 1.05062 0.43988
H39 H 1.41172 1.26469 0.25402
H40 H 1.25973 1.24288 0.52534
H41 H 1.50984 1.35701 0.43361
H42 H 1.16481 1.09310 0.02704
#END

data_XXIII-N70-PBE-TS-light-qha
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.11440
_cell_length_b                   10.54020
_cell_length_c                   14.29900
_cell_angle_alpha                90
_cell_angle_beta                 106.7780
_cell_angle_gamma                90
_cell_volume                     1892.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.65307 0.37344 -0.18597
Cl0 Cl -0.67407 0.07306 -0.16336
O2 O 0.56171 0.41237 0.42139
O3 O 0.39495 0.48350 0.40596
N4 N 0.24205 0.43111 0.24105
C5 C -0.34826 0.26337 -0.07130
C6 C -0.44034 0.33655 -0.10819
C7 C -0.35911 0.13175 -0.06329
C8 C -0.23952 0.32327 -0.03884
C9 C -0.54036 0.27918 -0.13796
C10 C -0.45857 0.07398 -0.09287
C11 C -0.20870 0.36649 0.06927
C12 C -0.54985 0.14746 -0.13009
C13 C -0.09052 0.38677 0.11194
C14 C -0.02219 0.28110 0.13137
C15 C -0.04547 0.50724 0.13512
C16 C 0.08693 0.29442 0.17289
C17 C 0.06424 0.52206 0.17625
C18 C 0.13114 0.41570 0.19522
C19 C 0.32211 0.37794 0.21022
C20 C 0.43076 0.37770 0.27069
C21 C 0.30060 0.32487 0.11534
C22 C 0.51135 0.32791 0.23329
C23 C 0.46037 0.42826 0.37007
C24 C 0.38163 0.27681 0.08158
C25 C 0.48835 0.27838 0.13990
H26 H -0.43519 0.43915 -0.11487
H27 H -0.28845 0.07302 -0.03414
H28 H -0.18064 0.25373 -0.04816
H29 H -0.23544 0.40476 -0.08545
H30 H -0.46641 -0.02837 -0.08856
H31 H -0.25299 0.45323 0.07534
H32 H -0.23433 0.29324 0.11269
H33 H -0.05600 0.18602 0.11681
H34 H -0.09660 0.59116 0.12187
H35 H 0.13782 0.21076 0.19069
H36 H 0.09813 0.61641 0.19455
H37 H 0.26659 0.47385 0.30809
H38 H 0.21896 0.32473 0.06794
H39 H 0.59319 0.33014 0.28005
H40 H 0.36118 0.23851 0.00775
H41 H 0.55179 0.24239 0.11188
H42 H 0.57439 0.45248 0.48873
#END
