# Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals
#
# H.C. Stephen Chan, John Kendrick, Marcus A. Neumann and Frank J. J. Leusen
#
# Optimised co-former crystal structures
#
data_NICOAM01_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 4.026980311372765
_cell_length_b 15.418908588924312
_cell_length_c 9.197788253876004
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 97.515619479156385
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.036307834599233 0.335686523727437 0.198270895084873
C2 C 0.156632211801419 0.357856421488305 0.330735774729292
C3 C 0.175194769938562 0.445262439462739 0.370062096099202
C4 C 0.015201564698284 0.507101778606702 0.275959929165204
C5 C -0.168202830093633 0.478603835400833 0.145893886669991
C6 C 0.334669214266639 0.293401503751230 0.435291040369749
N1 N -0.198182200062067 0.394555748530504 0.107618436750750
N2 N 0.418631033257261 0.217127806802941 0.380377063418037
O1 O 0.399063869854538 0.313298302762099 0.568364436340662
H1 H -0.071579351039521 0.268228148109360 0.164460028159534
H2 H 0.313348863980698 0.462538125969859 0.475384372350627
H3 H 0.027889350684168 0.575756969194609 0.303423417471944
H4 H -0.297337794445722 0.525291532394914 0.069535755269878
H5 H 0.400670594411933 0.207567578724662 0.269278492778429
H6 H 0.546324952642848 0.172392027467555 0.450831980737516
#END

data_NICOAM04_opt
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y,-z+1/2
3 -x,-y,-z
4 x-1/2,-y,z-1/2
_cell_length_a 15.278436406766801
_cell_length_b 10.635345866712932
_cell_length_c 15.100918245558155
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 104.043378928772924
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.612354872603291 -0.056699825616348 0.046881570535031
C1 C 0.752374910631733 0.220958180753836 0.117472704514993
H1 H 0.707526705678744 0.296391061691270 0.085929533226088
N1 N 0.565489501396798 0.147414545395218 0.039226161697263
H2 H 0.501532416999018 0.118501031727003 0.005248542567939
H3 H 0.575865827136648 0.241302087578594 0.055704438060979
C2 C 0.722300746149708 0.096336338148604 0.112459669050749
C3 C 0.871622835628411 0.038863216219457 0.196222497364178
H4 H 0.920853553301906 -0.030971222117553 0.228741639074100
N2 N 0.836449752195679 0.255985613208283 0.159267862251776
C4 C 0.894452419335739 0.165682660330038 0.198390608474205
H5 H 0.962049748890115 0.196761730927624 0.232830234913151
C5 C 0.628501401083420 0.058029704010446 0.063774441422388
C6 C 0.784321753562589 0.003731911441930 0.152176826634040
H6 H 0.763778838642231 -0.094410308101189 0.147837579034074
O2 O 0.602102155575523 0.729794298658513 0.322180470422886
O3 O 0.619152014154029 0.610324483447463 0.545410770626151
N3 N 0.637555087905799 0.815134190393018 0.509781255737686
H7 H 0.629597642602037 0.788726748496536 0.442427605735094
H8 H 0.645759982178328 0.909251749928872 0.526549131837852
O4 O 0.388287798717862 0.602855639010896 0.182043944897614
N4 N 0.617128914465235 0.524071239008017 0.366193231430568
H9 H 0.617033880912035 0.550657405230897 0.432079163100202
H10 H 0.630817463052232 0.431692591058341 0.352920921320662
N5 N 0.588036745615169 0.424053708466245 0.088315639701616
N6 N 0.621649021160941 0.915060817103757 0.778808630907560
N7 N 0.422403264186577 0.809567286996745 0.212788761775583
H11 H 0.486244179931145 0.785249801828903 0.248364683791122
H12 H 0.403270636033178 0.902522219490829 0.210694814841307
C7 C 0.247282086269421 0.874257488615609 0.096569060038208
H13 H 0.297160797020567 0.949312163262368 0.107827282336237
N8 N 0.163243520181123 0.907751842775121 0.052942295270211
C8 C 0.612261335135590 0.578133557850236 0.209068515301969
C9 C 0.628560806548393 0.723739553748437 0.568427712878294
C10 C 0.628062581878978 0.758659902468519 0.664557678512939
C11 C 0.271474318888696 0.752077496667826 0.126834224823073
C12 C 0.609791574304215 0.614824693357844 0.303930664419851
C13 C 0.623783361785935 0.882965007261722 0.693495375695954
H14 H 0.621404821901861 0.960977376592854 0.646249895519703
C14 C 0.624153177029579 0.822155393838188 0.839881233942796
H15 H 0.622959430430543 0.851689102582969 0.908871022403065
C15 C 0.584953683605546 0.459598891354314 0.172560273219151
H16 H 0.558093304432071 0.390969899937076 0.212390717238085
C16 C 0.628580303332187 0.663098397934201 0.728279622784798
H17 H 0.629240664610226 0.564840707182527 0.708597769522809
C17 C 0.099345596067917 0.818205439394800 0.037808978218145
H18 H 0.031458935877908 0.848505167191675 0.003598639283899
C18 C 0.365812177908405 0.715992381052316 0.176152229070652
C19 C 0.641901089738299 0.664836576889258 0.153300919002942
H19 H 0.660674160792210 0.759347553853799 0.178342206273519
C20 C 0.627095718212708 0.695482142197852 0.817123584652508
H20 H 0.627515738630896 0.621826915271040 0.866963599866965
C21 C 0.204285526593468 0.659768660664324 0.108717314039951
H21 H 0.221106885413052 0.563099309994149 0.129545629646608
C22 C 0.116747549449618 0.693249344447988 0.063973959358428
H22 H 0.062940868301691 0.623771412013491 0.049641097706919
C23 C 0.619439218617451 0.507399910223096 0.036387131921658
H23 H 0.622168922146906 0.474640068410576 -0.031494760190522
C24 C 0.646531229534585 0.628458742054362 0.066128193995862
H24 H 0.671244838736265 0.693600328069511 0.022331792281006
#END

data_EHOWIH01_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y+1/2,z+1/2
3 -x,-y,-z
4 -x,y-1/2,-z-1/2
_cell_length_a 10.267333838243554
_cell_length_b 5.705380447173455
_cell_length_c 9.965882379139316
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 97.555591820070475
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.426162482215960 -0.258552080924262 -0.105079075648357
N2 N 0.070010907522590 0.363552432956119 -0.140617869914794
H1 H 0.093234670839371 0.339823668580965 -0.236406030405070
H2 H 0.007837997903433 0.498892383602981 -0.122045047451638
O1 O 0.093068733153676 0.254722635486886 0.081003866807173
C1 C 0.410610500107915 -0.057205459785990 -0.174799579202712
H3 H 0.479114973108357 -0.021793037972571 -0.247353689417239
C2 C 0.312661140700208 0.105563560901280 -0.158806127820629
H4 H 0.305502921630973 0.265575472554655 -0.218642244217183
C3 C 0.227827506609093 0.061363080062258 -0.062990564839465
C4 C 0.245607722443923 -0.144925791799575 0.012843695130343
H5 H 0.182636021404599 -0.184952493341826 0.089523348580696
C5 C 0.344118809807932 -0.299694128855555 -0.013248685005601
H6 H 0.359883217592136 -0.464372822013627 0.041977766919932
C6 C 0.124401268692719 0.233628338416646 -0.036477237216912
#END

data_EHOWIH02_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y+1/2,z+1/2
3 -x,-y,-z
4 -x,y-1/2,-z-1/2
_cell_length_a 15.884813558699573
_cell_length_b 7.932174541964889
_cell_length_c 9.773296203419335
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 105.117727955118156
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.368937054536772 0.802182527445747 -0.043107104875752
C1 C 0.327997099391452 0.694411821444390 -0.144532664994933
H1 H 0.290735021727124 0.750796604113752 -0.243529322940146
C2 C 0.332075023135465 0.520106732700054 -0.127939184024800
H2 H 0.298544315373214 0.439696786069514 -0.215211985635892
C3 C 0.380178783807828 0.452618350939149 0.001007918440692
C4 C 0.421874891495060 0.564591387751601 0.107588942913778
H3 H 0.460485248069999 0.519349064287000 0.209676527325579
C5 C 0.415013018795066 0.736916902825445 0.080488964868680
H4 H 0.447770336830519 0.826854608184402 0.161037481168694
N2 N 0.376233132583595 0.164280839751549 -0.083188582894282
H5 H 0.375584761122841 0.034491859178072 -0.067428110227798
H6 H 0.377966059291149 0.209139934234940 -0.181341204871251
O1 O 0.397003102944961 0.211812855193239 0.153193276226995
C6 C 0.385788824629982 0.265845241352881 0.028990391023310
N3 N 0.127779721133688 0.302193499729449 0.065101651896100
C7 C 0.170173379596289 0.195642585367626 -0.000127628001527
H7 H 0.207191338453093 0.252300501365248 -0.067691895005544
C8 C 0.168311945523432 0.021296004111508 0.014525113198947
H8 H 0.204343238456975 -0.057708261924504 -0.041278404913340
C9 C 0.120248400121768 -0.047581702330584 0.102192723186515
C10 C 0.076780188816934 0.063088794039032 0.171710923654516
H9 H 0.038381001566377 0.016603762209558 0.240934064269022
C11 C 0.081974175914157 0.235584185728682 0.149488445957433
H10 H 0.048073848915319 0.324294986711979 0.201420687719923
N4 N 0.128374293515075 -0.336158143303912 0.024820621520826
H11 H 0.127519359695518 -0.466117528569782 0.040407472128846
H12 H 0.126174059062804 -0.291451876474128 -0.074971416094514
O2 O 0.104748968427971 -0.287653555613992 0.241744223708824
C12 C 0.116589701502982 -0.234300436114145 0.127217461428253
#END

data_EHOWIH03_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
5 -x,-y,-z
6 x-1/2,y,-z-1/2
7 -x-1/2,y-1/2,z
8 x,-y-1/2,z-1/2
_cell_length_a 10.053235534350797
_cell_length_b 7.412714429675552
_cell_length_c 15.727008921384551
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.633206753951351 0.188506315789809 0.725536257160584
C1 C 0.699756636675985 0.129620249975433 0.869845302484786
H1 H 0.773200167796407 0.071745413764692 0.912506908986357
O1 O 0.446729907298578 0.251511431083463 1.022222197910530
C2 C 0.717194138439424 0.115973903049457 0.782340367765171
H2 H 0.802817398504951 0.044916959664587 0.756326980083853
C3 C 0.498709791947424 0.293378075273394 0.841961219442899
H3 H 0.411353053730256 0.366769049092533 0.863538402076303
C4 C 0.588454495429241 0.221545293129587 0.900775033187091
N2 N 0.671270050511251 0.265355396219046 1.043535617400694
H4 H 0.658608492416172 0.287001955351025 1.108325148111160
H5 H 0.765902137291570 0.265090973408058 1.019136744092977
C5 C 0.525645010548514 0.275148993461084 0.755525335947093
H6 H 0.459545256792605 0.332269469481323 0.707541057950471
C6 C 0.563366354630635 0.246597054716066 0.994353199905099
#END

data_PICAMD_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/a'
_symmetry_Int_Tables_number 14
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 16.315408829182253
_cell_length_b 6.985779637847018
_cell_length_c 5.151792475987631
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.308208202012437
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.116772022937255 0.427458632382644 0.060769250739083
C2 C 0.103316916181048 0.560366218371921 -0.144861560454149
C3 C 0.144649568275529 0.735314195594717 -0.110012255907728
C4 C 0.199365833621099 0.768241918365178 0.125836182422008
C5 C 0.209312408584158 0.626161500863142 0.319492206893847
C6 C 0.072231851455425 0.238577259634084 0.026361190120577
H1 H 0.061005780143815 0.525909028445916 -0.326457098873015
H2 H 0.134143480483904 0.843965070832439 -0.263564854062882
H3 H 0.233993737414209 0.901336530895919 0.162231675310535
H4 H 0.252072445385728 0.650188543154795 0.504994979681101
H5 H 0.083753979330391 0.202649136840205 0.426688048155807
H6 H 0.029719479628109 0.019509646990666 0.232074484620897
N1 N 0.168152408886157 0.459460881669484 0.291518747395597
N2 N 0.066201642754862 0.141638599339658 0.245499283907493
O1 O 0.042597264316156 0.179853639332052 -0.202375482084425
#END

data_OXALAC04_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 5.246569944654404
_cell_length_b 6.008435848246284
_cell_length_c 5.329346073200920
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 115.076164967264191
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.145660638483162 0.002354382107599 -0.001434285798692
H1 H 0.529054809947087 -0.098499343550509 0.196237060362137
O1 O 0.182808847130806 0.102525834119473 -0.186145580942632
O2 O 0.336174176342372 -0.104593491306795 0.206313420090380
#END

data_OXALAC06_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
5 -x,-y,-z
6 x-1/2,y,-z-1/2
7 -x-1/2,y-1/2,z
8 x,-y-1/2,z-1/2
_cell_length_a 6.580107381587504
_cell_length_b 6.089097024132971
_cell_length_c 7.556182110511995
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.658120439260939 0.234706378942475 -0.006949719874326
O2 O 0.533601914220353 0.041688398275544 0.225639239002925
C1 C 0.558016636290810 0.083505109939947 0.057802626108274
H1 H 0.597199607216918 0.153634409966178 0.309812086673411
#END

data_MALNAC03_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,z
3 x,-y,z+1/2
4 -x+1/2,-y+1/2,z+1/2
5 -x,-y,-z
6 x-1/2,-y-1/2,-z
7 -x,y,-z-1/2
8 x-1/2,y-1/2,-z-1/2
_cell_length_a 7.434383004374072
_cell_length_b 4.907555366724363
_cell_length_c 11.443062653538940
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.500000000000000 0.368796663037206 0.750000000000000
C2 C 0.504047261522769 0.197597053122991 0.640704335383286
O1 O 0.401250760066068 -0.000891409168800 0.628668454934947
O2 O 0.618449864514875 0.281089299700727 0.561143167935508
D1 D 0.380870792786002 0.500103439838211 0.745185900891953
D2 D 0.608738805854564 0.163523706502414 0.486220621604355
#END

data_MALNAC08_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.560252809168297
_cell_length_b 5.193448656498083
_cell_length_c 11.215245962124406
_cell_angle_alpha 102.484707911385584
_cell_angle_beta 135.449727113843750
_cell_angle_gamma 82.903062437726717
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.056210485405706 0.138487876951543 0.252297103655384
C2 C 0.039878758289462 0.311781133518199 0.367824634162038
C3 C 0.031277234272473 0.293852702914294 0.138508566820234
O1 O 0.026299455776202 0.554549769449617 0.375804810810965
O2 O 0.040407071567544 0.176930436705591 0.454321442006163
O3 O 0.155862644586166 0.435041571562957 0.193019675082648
O4 O -0.132477535047798 0.268065553761224 -0.020347000505252
D1 D 0.016963338158946 0.293263710035927 0.524475805035593
D2 D -0.141194729897522 0.387990083630729 -0.088213804442830
D3 D 0.191448602266221 0.058131693089408 0.336031087136000
D4 D -0.043931732371647 -0.026413448212522 0.176290953320949
C4 C 0.556264194006879 0.138467763173840 0.252336134298651
C5 C 0.539919559178552 0.311770773596271 0.367851341891338
C6 C 0.531308411951677 0.293811343280285 0.138527553109671
O5 O 0.526283142206955 0.554524074568532 0.375791416447223
O6 O 0.540522018651392 0.176931048353419 0.454404293365557
O7 O 0.655850009759166 0.435115828187117 0.193042721504948
O8 O 0.367575141062247 0.267895928283160 -0.020353935930695
D5 D 0.517040302426908 0.293255660403019 0.524518137290244
D6 D 0.358844581059949 0.387811922951355 -0.088232781682526
D7 D 0.691513493740841 0.058142163834129 0.336077297663868
D8 D 0.456146495829386 -0.026460480015125 0.176349263107337
#END

data_MALNAC09_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.272447285295244
_cell_length_b 5.184978575405684
_cell_length_c 11.211260955829673
_cell_angle_alpha 102.556963046472404
_cell_angle_beta 135.506756439271584
_cell_angle_gamma 82.931900123001014
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.611414955958909 0.137558211590426 0.251725791251293
C2 C 0.579507626104028 0.311357169042290 0.367613183377576
C3 C 0.561830304595255 0.293240232923211 0.138120912863352
O1 O 0.553184424321065 0.554622325602948 0.375941699608319
O2 O 0.580217005579302 0.176427216313129 0.453996916240826
O3 O 0.812016378133291 0.434642635183088 0.192971136053191
O4 O 0.233326025310093 0.267553426510797 -0.021011507433518
D1 D 0.533351829869157 0.293013223956973 0.524248298007888
D2 D 0.216310712795583 0.387789887501620 -0.088652550463977
D3 D 0.882215792688472 0.056897296830661 0.335475005349370
D4 D 0.409958805016833 -0.027555575206459 0.175319583861433
#END

data_FUMAAC_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 7.541196745371009
_cell_length_b 15.048884290180872
_cell_length_c 6.495207217909015
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 111.615994023744705
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.062526968557925 -0.032851455151866 0.009427986126285
C2 C 0.253425827470743 -0.017149867402173 0.003353556815289
C3 C 0.403327369315772 0.350960354645924 -0.032930113257128
C4 C 0.596561865327248 0.366815642998794 -0.032348069587763
C5 C 0.713575575568012 0.300675158207440 -0.038660120104184
C6 C 0.908332642587174 0.316180018280457 -0.033254326211574
H1 H 0.029852802293089 -0.101924930363467 0.030985266396517
H2 H 0.430710902516922 0.069989021457260 -0.030921569000422
H3 H 0.212531550144258 0.262640265101886 -0.044152285811666
H4 H 0.639043661321681 0.436349418340958 -0.023360694071323
H5 H 0.671162409824842 0.231172473335264 -0.046857207150613
H6 H 1.102278535473304 0.404218486881930 -0.015518920528941
O1 O 0.366518809866852 -0.080846538076254 0.029836868628360
O2 O 0.294199571049243 0.065418885022905 -0.029433555720216
O3 O 0.347969765409387 0.267531291556048 -0.048112378452381
O4 O 0.303383031410532 0.415231515984390 -0.018168575926341
O5 O 1.009845591891253 0.251650973962710 -0.042550294376404
O6 O 0.964040015500362 0.399565806646628 -0.018959433674943
#END

data_FUMAAC01_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.334024802032525
_cell_length_b 7.542915261224785
_cell_length_c 4.280419389914988
_cell_angle_alpha 107.338592609952897
_cell_angle_beta 85.329180146049296
_cell_angle_gamma 134.056553278758571
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.402071434510953 0.375670272009724 0.401270092402371
C2 C 0.447471118077991 0.213212314757365 0.449122413932216
H1 H 0.705525904779319 0.196496843790032 0.714455053535007
H2 H 0.196832249276388 0.279044365643951 0.193064866030651
O1 O 0.257620378487311 -0.017413265701848 0.254882485880100
O2 O 0.690857557603699 0.324098477363799 0.701612214059796
#END

data_SUCACB03_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 5.523316515932875
_cell_length_b 8.628044583041090
_cell_length_c 5.066169674440535
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.018563314380756
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.083188383512131 -0.067717345643089 -0.028635294995833
C2 C 0.263392086240764 -0.033623645848972 -0.239342615956328
O1 O 0.248574408105700 0.081001751764815 -0.388098860182312
O2 O 0.436917635311963 -0.138598679730676 -0.252791278225827
H1 H -0.021412333428371 -0.169859682975558 -0.094155797846324
H2 H 0.183677947130314 -0.105443984881112 0.148493133132272
H3 H 0.555128075073985 -0.115151234625895 -0.403141435054551
#END

data_SUCACB07_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.682408964714752
_cell_length_b 7.110608700724061
_cell_length_c 5.729245589032650
_cell_angle_alpha 109.031875749646716
_cell_angle_beta 96.258502056301353
_cell_angle_gamma 101.120368747183520
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.407381298627086 0.205032274420617 0.465794040796581
O2 O 0.554041333276167 0.147938888283577 0.802704232144242
O3 O 0.903297479855778 0.248633639128220 0.490178739605754
O4 O 1.053312772311324 0.379115008269784 0.222617854428516
C1 C 0.474961462477756 0.258151168475117 0.709028399981641
C2 C 0.444127843661167 0.462205730859933 0.864322742130878
C3 C 0.973750002152040 0.230128524209797 0.278885154044279
C4 C 0.945314831976194 0.011432245827169 0.111271426894382
H1 H 0.922563095982918 0.401498001036024 0.600782804265479
H2 H 0.777080277183865 -0.052429721697313 0.048313300567356
H3 H 0.997363415978012 -0.072821376246079 0.226561784499554
H4 H 0.427569028827169 0.061153752160532 0.365464990993060
H5 H 0.275956983238864 0.444725803719655 0.856170363348075
H6 H 0.492868791318285 0.571844871074231 0.771838040685033
#END

data_TARTAL04_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 7.648735574961653
_cell_length_b 5.991007189641927
_cell_length_c 6.089338368792148
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.455485338141557
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.337072368842793 -0.055723848620221 -0.463715022255805
O2 O 0.448757409802769 0.039093602554110 -0.995842502225225
O3 O 0.621769000177453 -0.034607030449289 -0.659711725620330
O4 O 0.298677144350805 -0.425225905841841 -0.786320722503669
O5 O -0.072698329830884 -0.059090354073374 -0.784095558217818
O6 O -0.039912685179110 -0.426637472576736 -0.691975001659655
C1 C 0.474973584936156 -0.003795203440132 -0.781822247719403
C2 C 0.300830935228039 -0.023716296735538 -0.695951680591202
C3 C 0.198039114203211 -0.224432417876088 -0.820220458418337
C4 C 0.015131334945371 -0.249655952123855 -0.756271879831616
H1 H 0.223163804142982 0.128914815222167 -0.744772005130754
H2 H 0.173963909174581 -0.189324602922042 -1.000236176578019
H3 H 0.236065803712449 0.003784323440785 -0.399445841303908
H4 H 0.559808227658482 0.046556212356888 -1.072454127919096
H5 H 0.340682134394103 -0.455890000411454 -0.624125479299129
H6 H -0.194314222206689 -0.064799868503379 -0.738087967051780
#END

data_ZZZDUI01_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.430694356000372
_cell_length_b 9.354522461521274
_cell_length_c 4.816477910076831
_cell_angle_alpha 93.333866143525384
_cell_angle_beta 103.221806210347822
_cell_angle_gamma 73.591348045512490
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.891894926170422 0.392515997911711 0.189118235803191
O1 O 0.739972199567634 0.477283996715380 0.315508918852092
H1 H 0.810579565702254 0.535848811595449 0.483025116884465
O2 O 1.092667011393644 0.384770893535348 0.254577034295187
C2 C 0.796962722917732 0.299989896519425 -0.050939408383588
H2 H 0.663070398699386 0.377655538945533 -0.199544786586299
O3 O 0.956559727471255 0.222958800581251 -0.205308073006835
H3 H 1.077341621575594 0.146883786542081 -0.082826887345192
C3 C 0.690167194019833 0.194441156854344 0.071737855157994
H4 H 0.544875051334560 0.264693639839940 0.147290624760605
O4 O 0.841131635371578 0.095429384559045 0.280440060969971
H5 H 0.877974206420303 0.146774933983443 0.464473308610959
C4 C 0.603859283782476 0.102260561959708 -0.174638504151166
O5 O 0.679408723622106 -0.035661153967954 -0.182591046326387
O6 O 0.448235349999575 0.182878037936886 -0.373816028387842
H6 H 0.395865575593802 0.120421989458707 -0.545705030110900
#END

data_GLURAC04_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z+1/2
5 -x,-y,-z
6 x,-y,z-1/2
7 -x-1/2,-y-1/2,-z
8 x-1/2,-y-1/2,z-1/2
_cell_length_a 12.973806021868111
_cell_length_b 4.690287601009342
_cell_length_c 9.899786138729324
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.385541610233631
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.370150331061364 -0.293170720772940 0.961171504590723
O2 O 0.252754271892459 0.040373693736674 0.886272644777681
C1 C 0.345545185006080 -0.077337009558191 0.891733326634708
C2 C 0.420777462111830 0.078622017480894 0.812515030202163
C3 C 0.500000000000000 -0.109231519507004 0.750000000000000
H1 H 0.206734812978036 -0.062324245224011 0.951119689213376
H2 H 0.460883082813250 0.229760934755670 0.884985317343035
H3 H 0.377109712957962 0.209948057299074 0.735737193094119
H4 H 0.539041640028998 -0.248610221601006 0.827843888524726
#END

data_ADIPAC04_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
_cell_length_a 7.200902323901308
_cell_length_b 5.124485907655005
_cell_length_c 9.978209273061125
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 110.488951097177065
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.422700574487690 0.105790033321426 0.628596284422617
O2 O 0.607532035007230 -0.248875075779970 0.625211760461506
C1 C 0.520320291254902 -0.088798965091886 0.688797664384921
C2 C 0.548874839167090 -0.163780239804475 0.840159132648570
C3 C 0.470213412130020 0.034374296903934 0.920802462309053
H1 H 0.589616770386539 -0.186583777244989 0.522680079434330
H2 H 0.708570981327235 -0.196560686064721 0.894153966434762
H3 H 0.478009186946323 -0.355418093182084 0.836501886775242
H4 H 0.307931516340950 0.043233327502634 0.872258930945842
H5 H 0.526500005554807 0.229038742216420 0.909052639719417
#END

data_ADIPAC05_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
_cell_length_a 7.527361040798721
_cell_length_b 14.666045819868989
_cell_length_c 10.012395713885166
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 111.196643222544537
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.570224050298803 -0.039012919953160 0.870368051115376
O2 O 0.386505599822253 0.082745415576686 0.870672193755527
O3 O 1.060995231686900 0.215257040551077 0.291972876241906
O4 O 0.903450873216810 0.085085782031982 0.297965337822779
O5 O 0.922680549714733 0.134670989645989 -0.450598429614232
O6 O 1.105278039302093 0.257366889984974 -0.448416314578486
C1 C 0.468191521460122 0.026448009150684 0.807591509616208
C2 C 0.428547283148615 0.049154258884289 0.653251250055131
C3 C 0.529190461432709 -0.011613231630705 0.579429080906649
C4 C 0.980142932688512 0.143654984390188 0.234046820712738
C5 C 0.964148484483790 0.115064276865453 0.086199050783681
C6 C 1.015858436799406 0.188429799078611 -0.001178890836500
C7 C 0.967922963238425 0.159638906668179 -0.157094680481519
C8 C 1.040195913127862 0.229209986533823 -0.238306256471986
C9 C 1.017024565503934 0.202224818199508 -0.388188867439677
H1 H 0.410686830516238 0.063726325672536 0.975281559161144
H2 H 0.915888879054970 0.107396940583314 0.399058526138923
H3 H 1.081882425861137 0.238638872718692 -0.553102588744662
H4 H 0.272848864800205 0.045576004968614 0.598537087237333
H5 H 0.465635431971763 0.121499378885844 0.649374190596259
H6 H 0.684372814604537 -0.004108033627052 0.632166747250172
H7 H 0.495295796802080 -0.083322970435148 0.591340505897076
H8 H 0.818582551556691 0.089645617081901 0.031647096624511
H9 H 1.058458893308069 0.055590684654459 0.099805677226570
H10 H 1.168638767766607 0.203630366919503 0.048364695706040
H11 H 0.940650668244949 0.251989206834901 0.002666263967106
H12 H 0.813052236488915 0.151817751004683 -0.209842254542264
H13 H 1.032145972394611 0.093140906261804 -0.162202540744009
H14 H 0.968842608275269 0.295674669166801 -0.245850189347142
H15 H 1.192580145384317 0.242874214459884 -0.181817627435211
#END

data_ADIPAC12_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.823923379138679
_cell_length_b 7.000502182214689
_cell_length_c 7.689180697897326
_cell_angle_alpha 94.019491919475470
_cell_angle_beta 103.354987306003878
_cell_angle_gamma 101.974177285314198
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.064306278234913 0.095404512931221 0.217586327936663
O2 O -0.102509881872718 0.205828764650530 -0.030662130189144
H1 H -0.082561088120284 0.080890830098632 -0.099375362789944
C1 C -0.025240469357521 0.218369372895635 0.145092660778991
C2 C -0.059260218635546 0.392899993267492 0.249158886010831
H2 H -0.227942341434398 0.377512193705464 0.219593721229981
H3 H -0.000216560294514 0.523881027585922 0.188869696074511
C3 C 0.034114525915169 0.418116295050433 0.451723468965083
H4 H 0.203858701741468 0.450900237750814 0.479124670079501
H5 H -0.011955568746197 0.278739617444043 0.505422724409376
O3 O 0.461384393498115 0.562163698716690 0.200224734846853
O4 O 0.605854268611402 0.753469317609699 0.016582421404351
H6 H 0.578732664834694 0.621912275795931 -0.065585662854152
C4 C 0.542563184964792 0.726753549554617 0.165495285004748
C5 C 0.582397311897465 0.913635040401363 0.289107639393522
H7 H 0.534959278129377 1.024893195064941 0.204849691094119
H8 H 0.751865910567734 0.961986532796873 0.339980074615172
C6 C 0.479601107471629 0.899372734148865 0.444991605600441
H9 H 0.537395782679902 0.794593259256916 0.531970972519788
H10 H 0.312095392897655 0.840874420017254 0.392337579276787
#END

data_PIMELA05_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 5.510157524827866
_cell_length_b 9.530514322499705
_cell_length_c 15.988074161237147
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 109.494817807254577
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.248743098875915 0.402591492901470 0.510802787164136
O2 O -0.497764874253038 0.516309292474122 0.388682091231621
C1 C -0.310036462004832 0.428863625980430 0.429909085053606
C2 C -0.180396137218572 0.356879756545854 0.372764143645522
C3 C -0.150383549885517 0.441354115627309 0.295522257946880
C4 C -0.028458831995322 0.351769324890542 0.240713760258986
C5 C 0.062679409827002 0.436546478633044 0.175649299748430
C6 C 0.178053232186004 0.341545579090250 0.122000401105185
C7 C 0.311364650023164 0.415329137254870 0.066797929470808
O3 O 0.350449781347673 0.544483180357415 0.070087947625706
O4 O 0.388654659200251 0.330226400073471 0.015296359839023
H1 H -0.589062632690869 0.551109289252523 0.431911121891499
H2 H -0.294871839863870 0.261243576260506 0.348062741325617
H3 H 0.006868137637446 0.319344697331564 0.416707411218836
H4 H -0.028405271319921 0.533116469066408 0.321882900741966
H5 H -0.337490654664565 0.482219697254184 0.253258939946151
H6 H 0.137945588598873 0.294982749434906 0.286034822228027
H7 H -0.165723141722730 0.270257351279861 0.204810734610053
H8 H 0.206396315388027 0.513583211573959 0.212959427741923
H9 H -0.097726827502459 0.497219845631485 0.130695415047440
H10 H 0.322551129294148 0.270200859992653 0.165987771313557
H11 H 0.032711187159735 0.271042293831618 0.078037894887475
H12 H 0.492585378236635 0.383834876650140 -0.017582222318542
#END

data_PIMELA06_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z+1/2
5 -x,-y,-z
6 x,-y,z-1/2
7 -x-1/2,-y-1/2,-z
8 x-1/2,-y-1/2,z-1/2
_cell_length_a 17.764324164063634
_cell_length_b 4.673753755338790
_cell_length_c 9.724770357834041
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 105.102428673428790
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.337484920933241 0.177689844246131 0.976946749451543
C1 C 0.321494044172087 0.399577268981857 0.903803409593744
O2 O 0.255153305536695 0.540081140853517 0.886694027644624
C2 C 0.377514852092993 0.539652180379062 0.833139129637250
C3 C 0.439741544767260 0.346545307534823 0.799869355811261
C4 C 0.500000000000000 0.523900002170879 0.750000000000000
H1 H 0.220580944860602 0.449248811824291 0.945612278163345
H2 H 0.404671329402387 0.714036252600638 0.905790992054599
H3 H 0.343635472312803 0.648844152001288 0.737287568573970
H4 H 0.412022629409152 0.190639452059990 0.717492478020359
H5 H 0.468556274964365 0.221220801339995 0.894706994771412
H6 H 0.530344233036778 0.666076285717091 0.837246021698949
#END

data_SUBRAC01_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 8.797337116527114
_cell_length_b 5.058417868838109
_cell_length_c 9.879655350125415
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 96.243576794885996
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.069983119194644 0.083594130600459 0.023955709312450
C2 C 0.143201067880258 0.009399522518390 0.166244561219752
C3 C 0.280019076681945 0.184085977724423 0.212584932801319
C4 C 0.372169988179341 0.098184529434184 0.341912390147464
O1 O 0.340315124733305 -0.100471984242782 0.407930858730359
O2 O 0.490419430082565 0.253237282896621 0.378786567954447
H1 H 0.155812369183090 0.060438661226677 -0.048365078703778
H2 H 0.037477810254274 0.294096477169055 0.021882723429607
H3 H 0.058353534346198 0.022251508791897 0.239936024417025
H4 H 0.180647728196911 -0.197918742718332 0.166381312831813
H5 H 0.360437972844778 0.189805549570894 0.134923849394855
H6 H 0.246106794141235 0.390992901298393 0.226496257663465
H7 H 0.554975311273082 0.185385564977765 0.466056544237451
#END

data_AZELAC03_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/2,y+1/2,z
3 x,-y,z+1/2
4 x+1/2,-y+1/2,z+1/2
5 -x,-y,-z
6 -x-1/2,-y-1/2,-z
7 -x,y,-z-1/2
8 -x-1/2,y-1/2,-z-1/2
_cell_length_a 22.684917957351125
_cell_length_b 4.670457361042247
_cell_length_c 9.632830906122082
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 109.962725328396004
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.179966773267747 0.172437286336668 0.009227318468059
O2 O 0.244946812863807 0.539807170977641 0.112863103837705
H1 H 0.273017304015163 0.451136098366237 0.059180688330934
C1 C 0.192179225904367 0.394959465713914 0.085444457950999
C2 C 0.146784527061743 0.530564014730586 0.147972083320564
H2 H 0.124546143709023 0.705587833910203 0.070877408002734
H3 H 0.173758784927220 0.638835660224275 0.250939242982997
C3 C 0.097235659776038 0.332670776282385 0.170136084843840
H4 H 0.119937427842235 0.174295010371684 0.256274000803548
H5 H 0.074156601320082 0.210331250855004 0.068432792928075
C4 C 0.048542724277651 0.503244493939520 0.213128296440387
H6 H 0.072792875815615 0.640965857646064 0.308345861743675
H7 H 0.024163489319509 0.650955732467380 0.122388649738824
C5 C 0.000000000000000 0.320333188547145 0.250000000000000
H8 H -0.023965006833376 0.177731191300578 0.156482824494464
#END

data_AZELAC10_edited_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 5.502179050321823
_cell_length_b 9.463819715449924
_cell_length_c 27.360598383081086
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 136.783001160411573
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.447627051992097 0.070688950826638 0.056771765070447
C2 C 0.428984640662408 0.141771818485889 0.102992866301738
C3 C 0.555718276153402 0.055928270586999 0.165544497156439
C4 C 0.540372541815973 0.143460368481056 0.210245037378928
C5 C 0.590492291776198 0.056469651982753 0.264133082495158
C6 C 0.581913204036812 0.147151918321293 0.309094219104367
C7 C 0.593062101129763 0.061829400005244 0.358158492560306
C8 C 0.588094114693063 0.157899715912225 0.402124425192992
C9 C 0.559515594883075 0.084348175115472 0.446253857477523
H1 H 0.588164951961243 0.239032609187418 0.122486634229690
H2 H 0.154848203239402 0.177762062045295 0.067923310991688
H3 H 0.827126907228305 0.017460653984616 0.199086899089579
H4 H 0.387200156274797 -0.038016777805149 0.144808539831127
H5 H 0.741283045090016 0.228133675360962 0.238023640323839
H6 H 0.281872176203820 0.197603460818521 0.174376970449596
H7 H 0.842190360031534 -0.002625062042456 0.299427805775386
H8 H 0.378611962142496 -0.023498035749377 0.234867492254565
H9 H 0.804345632291719 0.222780535621233 0.341110465510929
H10 H 0.339097749223545 0.212287776820791 0.273200738540659
H11 H 0.831035094558534 -0.005329680048764 0.393769458208242
H12 H 0.365807818709105 -0.011027489392679 0.326073751931959
H13 H 0.823885806456079 0.226472499600187 0.438004327233006
H14 H 0.362854584299661 0.232145372243421 0.367507091318503
H15 H 0.541766833966919 0.116907384705882 0.514043798387282
O1 O 0.227294738920818 0.097127526741355 -0.008333160924559
O2 O 0.717655376563999 -0.016259794609849 0.089803373912670
O3 O 0.513380243834895 -0.045659748577558 0.443684300909994
O4 O 0.582161952204111 0.170455032558756 0.487533007161372
H16 H 0.724012191382225 -0.050797001875220 0.054834747869713
#END

data_SEBAAC03_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y+1/2,z+1/2
3 -x,-y,-z
4 -x,y-1/2,-z-1/2
_cell_length_a 10.957888922584686
_cell_length_b 4.977097744091069
_cell_length_c 9.746208961556404
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 93.205318697136619
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.129048711433161 0.396195565925675 0.932265816912862
O2 O 0.008661720796949 0.754277615737178 0.878520884688706
H1 H -0.043991562466101 0.686455073657727 0.956896439763224
C1 C 0.103802468506237 0.597776080911769 0.860236202941189
C2 C 0.178859837237051 0.687329211734916 0.744527056530130
H2 H 0.204301024568627 0.898268034765564 0.764746463081201
H3 H 0.115962135657310 0.692595012635031 0.652701577541380
C3 C 0.290219443310969 0.515005536557475 0.719197116988364
H4 H 0.261991930455575 0.303972896503803 0.707433861695109
H5 H 0.355100863094806 0.522478380498150 0.809361048027670
C4 C 0.352281762519277 0.605984049158375 0.590498757840940
H6 H 0.287797804525853 0.578414998671472 0.500902010853128
H7 H 0.371256836482873 0.823343757765102 0.597036202243568
C5 C 0.470469789294962 0.455854530065624 0.565581824839562
H8 H 0.451539822235729 0.238371867478982 0.560139550753015
H9 H 0.535979712668101 0.484757521268731 0.654348478933373
#END

data_TGLYCL01_opt
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x+1/2,y+1/2,-z
5 -x,-y,-z
6 x,y,-z-1/2
7 -x-1/2,y-1/2,z-1/2
8 x-1/2,-y-1/2,z
_cell_length_a 5.063930196518902
_cell_length_b 6.559211723009215
_cell_length_c 17.588874212906134
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.055899895034107 0.039621095852683 0.250000000000000
C1 C 0.280458586561611 -0.029525841815278 0.173845444498722
C2 C 0.148689150390997 -0.013125267222800 0.097584589707167
O1 O 0.287407376050440 -0.096100672598041 0.042776670873891
O2 O -0.069281722928434 0.072150527867111 0.088952612874356
H1 H 0.195957005531518 -0.081306935219932 -0.009644711479752
H2 H 0.350582429840781 -0.186456151697476 0.182295567722948
H3 H 0.453821353917367 0.071687716321436 0.173925202707677
#END

data_ACETAC07_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 13.114376654544351
_cell_length_b 3.966921146746144
_cell_length_c 5.736759000169647
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.371546651521910 0.895174020118094 0.006245229037090
H1 H 0.316804710252539 0.964647301887025 -0.113737528994614
O2 O 0.242658000716583 0.622594616451936 0.180594351121697
C1 C 0.333851712562776 0.709691242515293 0.177427256363866
C2 C 0.410307247826091 0.615777844241279 0.359377082452771
H2 H 0.373119259047348 0.484878345350942 0.503537738286654
H3 H 0.467838964357160 0.449892690557099 0.281182156595195
H4 H 0.450456352112269 0.840958874325133 0.420973715137341
#END

data_ACETAC09_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/2,-y+1/2,z+1/2
3 -x,-y,-z
4 -x-1/2,y-1/2,-z-1/2
_cell_length_a 3.946325664700363
_cell_length_b 13.155173183472691
_cell_length_c 5.652000726004974
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.531675075824211
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.384418932671041 0.370331838006057 0.420258606848676
C1 C 0.202650938848677 0.333171310496841 0.591349061789766
O2 O 0.118192017933657 0.242057960535797 0.596040201964994
C2 C 0.108116923489396 0.410425699682939 0.770907800495339
H1 H 0.455211843952311 0.315633990706075 0.301313227436733
H2 H -0.076410583738877 0.463395159083306 0.687854806664160
H3 H 0.331447709719402 0.455088779146390 0.827142540275471
H4 H -0.004204371483191 0.373587866373834 0.921702199170413
#END

data_TFACET_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 8.209451014508833
_cell_length_b 4.851918390679662
_cell_length_c 10.103027088436784
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 106.670408228734928
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.148430556346432 0.040597793047025 0.394661269256545
C2 C 0.285324135213407 0.082592445227225 0.317867748640595
O1 O 0.032403352075051 0.210479948913697 0.379268805540214
O2 O 0.178881835535935 -0.173876523689763 0.475157821812576
F1 F 0.218860975559197 0.216444489185471 0.196436615778937
F2 F 0.352133020028055 -0.157987017234243 0.291006500990805
F3 F 0.412413896851620 0.239842668073196 0.398234104803204
H1 H 0.093086606216966 -0.188666475883589 0.532565848722859
#END

data_CLACET01_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 5.269356912629212
_cell_length_b 18.835806794582261
_cell_length_c 7.759520130497072
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 109.839324226720080
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.028814199084455 -0.326615587401467 -0.001504192810258
O1 O 0.324387068265736 -0.342163362867318 -0.370203374539330
O2 O 0.068415437163931 -0.420231567519010 -0.281976645197964
C1 C 0.180670542842093 -0.361888048686581 -0.268657594634423
C2 C 0.174570476460870 -0.304095900284776 -0.135051318882908
H1 H 0.379550313970482 -0.293641230877490 -0.041192419427196
H2 H 0.096582894551510 -0.255099888456040 -0.210344755401606
H3 H 0.321153157122937 -0.380568803697455 -0.464240628542858
Cl2 Cl 0.339351716764725 0.338152969525402 -0.322107001534102
O3 O 0.699569846073856 0.520140101388791 -0.178517832571433
O4 O 0.725509897644268 0.442860846101138 -0.393004975577370
C3 C 0.619530163726439 0.463140975354237 -0.281975842295988
C4 C 0.378631597047838 0.428887534708080 -0.252855215295366
H4 H 0.393505945722952 0.432639427925442 -0.109050423580330
H5 H 0.196775561520111 0.457567132526501 -0.335838095201084
H6 H 0.849148132009085 0.546167738334666 -0.209920790287310
#END

data_CLACET02_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 4.584817522918802
_cell_length_b 12.780133660529785
_cell_length_c 6.508194883149282
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 107.047533743257077
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.187734121869484 0.333327637259551 0.124509791198284
O1 O -0.268659181884377 0.408189730633029 -0.464855857981040
O2 O 0.185995827790676 0.466118542081470 -0.250332599475575
C1 C -0.051068026513415 0.413860700003889 -0.281192139294718
C2 C -0.130080448882765 0.352460775225378 -0.106810424118437
H1 H -0.304707628471920 0.396527543673826 -0.058294237716527
H2 H -0.223376864780875 0.276040579117780 -0.167613322023090
H3 H -0.229096419589191 0.459721577087977 -0.577170103670524
#END

data_PRONAC_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 3.976760286359357
_cell_length_b 8.865698085802316
_cell_length_c 11.062537320096094
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.830373806117947
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.145073613209111 0.401121976566690 -0.356533854259358
C2 C 0.252912629007710 0.317926773687581 -0.244389624768009
C3 C 0.390422966159400 0.418292257684104 -0.143609851330806
H1 H 0.610757844498425 0.482046414056102 -0.172864237313144
H2 H 0.202318159069596 0.500062190905610 -0.113631325899837
H3 H -0.112860557996569 0.383663218943314 -0.507217981767282
H4 H 0.040328439689711 0.249103023216356 -0.214521370458643
H5 H 0.443590935832543 0.235577717550865 -0.272667165693114
H6 H 0.465108916459486 0.349538001227446 -0.065548724209488
O1 O -0.045687870931366 0.321047566567767 -0.431590697340850
O2 O 0.230866054208412 0.533833000076393 -0.377502574901557
#END

data_PRONAC02_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.602172641753850
_cell_length_b 7.689125991151027
_cell_length_c 14.349193509649183
_cell_angle_alpha 101.977068725780626
_cell_angle_beta 103.350558444142138
_cell_angle_gamma 99.327797636096662
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.289447907924157 0.298510907530875 -0.218653563806814
O2 O 0.434749821263408 0.456986392243197 -0.305848100382230
H1 H 0.331908531164538 0.528576313855394 -0.302904601020512
C1 C 0.416630545523566 0.327084522747049 -0.258571863668860
C2 C 0.562012955964516 0.216214134803912 -0.257715412718453
H2 H 0.547512529159577 0.150315106343820 -0.335694373972796
H3 H 0.697943146349660 0.311827553305328 -0.230164627835728
C3 C 0.545775747232094 0.076102805203674 -0.197616345648988
H4 H 0.556649451447043 0.142473004882018 -0.120624715253733
H5 H 0.657763309621042 0.002618332296404 -0.197083828857055
H6 H 0.413533151934040 -0.023863850309321 -0.228384593130478
O3 O 0.190211877630968 0.654808500240748 -0.293951643232282
O4 O 0.041578424016887 0.487647578351338 -0.211378255735920
H7 H 0.140737960913874 0.411471434591773 -0.218257061688594
C4 C 0.068143965608121 0.627669507083256 -0.250607487413458
C5 C -0.060757100837559 0.754505682966798 -0.236610497218100
H8 H -0.201168877098183 0.670852731398665 -0.252328781502658
H9 H -0.020205060862741 0.821162283320801 -0.156681825538396
C6 C -0.054688765499433 0.895091511961957 -0.297151905685483
H10 H 0.086212719278950 0.975031661573054 -0.282210812693704
H11 H -0.141963913208094 0.990111050568306 -0.279113081960000
H12 H -0.105612232198063 0.829058001838826 -0.376574958202346
O5 O 0.216199124455444 -0.014920913688528 0.538256823906014
O6 O -0.031659371172762 -0.239190181152151 0.447458869180496
H13 H -0.100952185807269 -0.134314302621747 0.454127582325945
C7 C 0.146992742926492 -0.177605960685424 0.493458882366387
C8 C 0.259937680325723 -0.320818598427669 0.486228595317337
H14 H 0.191203387400113 -0.434558271641884 0.509855823773609
H15 H 0.246215270476011 -0.374553870493541 0.406929110038198
C9 C 0.462443515795772 -0.251427355618942 0.545059264416247
H16 H 0.531547440944955 -0.141944084388036 0.519174956681161
H17 H 0.537004748935433 -0.361618053614143 0.537240697754635
H18 H 0.474820926703024 -0.199893357408260 0.623887650683409
O7 O -0.219082956407294 -0.490807327746044 -0.035667176603349
O8 O 0.031516048966491 -0.258336432195301 0.035999310549887
H19 H 0.102189726956821 -0.362765784153929 0.034310615229647
C10 C -0.149206436981358 -0.325091704282964 -0.000742907073867
C11 C -0.263945969194966 -0.183296626881625 0.004839121028664
H20 H -0.257392407756142 -0.137738744838619 0.083875650917630
H21 H -0.193467728129641 -0.064801933984799 -0.014458803742982
C12 C -0.464219305495630 -0.253617747296458 -0.057819012157810
H22 H -0.471600818238895 -0.297416934752817 -0.136514021213729
H23 H -0.541951806172999 -0.145884823787870 -0.049122184676116
H24 H -0.533537095220627 -0.368924592501417 -0.036220682570868
#END

data_LAURAC_edited_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.297213170511433
_cell_length_b 5.186171342135957
_cell_length_c 17.947467870116800
_cell_angle_alpha 98.947227004085988
_cell_angle_beta 114.370854458193733
_cell_angle_gamma 80.542617533855278
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.090981791762613 0.245486124610380 0.093701896432773
C2 C 0.389040770376718 1.094262552105099 0.760478476148790
C3 C 0.358691643412684 1.056590714016919 0.837277425569559
C4 C 0.443955388903072 1.265258793215416 0.908631872952776
C5 C 0.160833662171839 0.449115840857588 0.165800725444538
C6 C 0.119638540750296 0.406408734698528 0.239399106516777
C7 C 0.206281715743821 0.610308651372994 0.312258394505869
C8 C 0.171569690134331 0.570617992909530 0.387851697311989
C9 C 0.265082800007467 0.769388606453054 0.461398620160675
C10 C 0.232173021228153 0.731571603334035 0.537573113766688
C11 C 0.327163113246904 0.930384293260302 0.610897062416275
C12 C 0.295381326809958 0.893859882235664 0.687438590087077
O1 O 0.156379479473851 0.260129646186461 0.036184565030148
O2 O -0.018757091359032 0.078032035672667 0.089196938702763
H5a H 0.087151534861228 0.641152595266901 0.143249391487125
H5b H 0.323078054703748 0.456369852148543 0.182754032356197
H6a H 0.185721842308619 0.208217888998844 0.257973364433124
H6b H -0.044177019681916 0.411392078970027 0.221379899261743
H7a H 0.139224957778924 0.808565385649419 0.293572820713243
H7b H 0.369985431753556 0.605329921961051 0.328924088158816
H8a H 0.235037163778771 0.370309618060206 0.405426423413104
H8b H 0.007891362810766 0.581330161300709 0.372047504480250
H9a H 0.201966599056164 0.969731444444969 0.443771303722215
H9b H 0.428697899452121 0.758128980496127 0.476866769760553
H10a H 0.294933151592128 0.531125728704800 0.555181834149067
H10b H 0.068644977440388 0.743702786381524 0.522336597594459
H11a H 0.264247816862352 1.130713759566794 0.593187970366596
H11b H 0.490584738147293 0.918406592443897 0.625874893973420
H12a H 0.358784684981891 0.693820226477943 0.705354633463287
H12b H 0.131984252368480 0.904635844153044 0.672356114221830
H2a H 0.323781619882020 1.293849116807488 0.742421596080064
H2b H 0.552217882385961 1.085564614470105 0.775186375669784
H3a H 0.429713275868102 0.860742926269060 0.856970219976656
H3b H 0.196428038150972 1.055520669611215 0.821847511218906
H4a H 0.424197897053491 1.229106264272178 0.963302724347538
H4b H 0.368296747232249 1.462467062820225 0.892623612081386
H4c H 0.606422312432732 1.270940866565828 0.926139369414779
H1 H 0.100142215780973 0.119923305993598 -0.012660173329304
#END

data_LAURAC01_edited_opt
_symmetry_cell_setting triclinic
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,y+1/2,z+1/2
3 -x,-y,-z
4 -x,-y-1/2,-z-1/2
_cell_length_a 5.332428708339112
_cell_length_b 25.197149520800732
_cell_length_c 35.289993939140757
_cell_angle_alpha 69.469678672723404
_cell_angle_beta 112.694810827401596
_cell_angle_gamma 121.959394577032171
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.326857697772198 -0.007767033125686 0.044275918173954
C2 C 0.588181934733419 -0.016949044622953 0.077422914919396
C3 C 0.654974361787276 0.003210578591471 0.118024681177828
C4 C 0.888657764998874 -0.015257496083211 0.153506679284790
C5 C 0.980283605449561 0.008803169329955 0.193332923283282
C6 C 1.207719951485748 -0.011134279143303 0.229148038057943
C7 C 1.307153253624570 0.014576738890867 0.268574448488266
C8 C 1.531993466511095 -0.005818551407011 0.304628184467877
C9 C 1.629980758186899 0.020011564199990 0.343947768822297
C10 C 1.855148098132881 0.000016351648966 0.380226725957868
C11 C 1.948439955042826 0.025613532465254 0.419491570489436
C12 C 2.179988547856861 0.007311742127178 0.455457564714821
C13 C 0.166870551019446 0.154562519997931 0.042974720999062
C14 C 0.404469180620632 0.140766477515720 0.079106241475521
C15 C 0.489924143982037 0.167299788647778 0.117478090081251
C16 C 0.721301896014248 0.149226423741708 0.153709257421978
C17 C 0.812946036084718 0.175005479276122 0.192785987617941
C18 C 1.037080629497193 0.154835978648088 0.229115810718567
C19 C 1.133659369900334 0.180211320725156 0.268559130239576
C20 C 1.356511983391444 0.159157982351860 0.304489558609188
C21 C 1.454755586661807 0.183639539561725 0.344368055841166
C22 C 1.680545684449331 0.162839707512969 0.379808724055595
C23 C 1.774011790025218 0.185798681457393 0.420138379560668
C24 C 2.010738593346736 0.167457660311581 0.454761482567761
C25 C 0.422051173498853 -0.189784906474861 0.050268785326341
C26 C 0.670807693975033 -0.201631682209031 0.084879649780521
C27 C 0.780820413960418 -0.171869699505704 0.122673097478171
C28 C 1.027642575474762 -0.187618949868938 0.156820936640843
C29 C 1.140744367977405 -0.159378992084125 0.195586683609767
C30 C 1.375714973137795 -0.177795122563643 0.230710076902339
C31 C 1.483307504217628 -0.150662112517966 0.269796465249996
C32 C 1.712354266035873 -0.170228179370941 0.305469981755626
C33 C 1.813663680707956 -0.143918398468123 0.344703413241097
C34 C 2.039368756572070 -0.163864026254296 0.380885865517623
C35 C 2.133921672031156 -0.138372978344299 0.420262432331210
C36 C 2.366191044407363 -0.156774635452863 0.455947276136177
O1 O 0.311963521793822 -0.157737572172039 0.051739418910479
O2 O 0.072544160453676 0.125965444206495 0.011694378855487
O3 O 0.403635889065176 0.040406621050124 0.013090335556283
O4 O 0.057636739914644 -0.043610090445021 0.046940209153262
O5 O 0.329299809730126 -0.216877435592307 0.018178875635574
O6 O 0.069300989956774 0.189807998397290 0.043091102500952
H1 H 0.791222354261489 0.009506663068556 0.065155983994540
H2 H 0.523934498545404 -0.067840758299909 0.083593796783516
H3 H 0.738922364480278 0.055018419619710 0.112280419994800
H4 H 0.441039786293405 -0.019203524255945 0.127495143764633
H5 H 1.094665550036306 0.003316011341625 0.142898795968516
H6 H 1.560891153312396 0.175234916547292 0.294226351226477
H7 H 1.252547149399778 0.106745762884257 0.311546283262123
H8 H 1.250971859383867 0.166974830033024 0.354947144676799
H9 H 1.556737609694224 0.236045235234873 0.337390367375077
H10 H 1.886456625233324 0.180518703169809 0.369386215340502
H11 H 0.795482355527309 -0.067461185321778 0.160495165818284
H12 H 0.774093538536740 -0.008732449157341 0.203607349488374
H13 H 1.078531590926535 0.061127927181978 0.186327331092402
H14 H 1.411162109867286 0.005207690617843 0.218581569828450
H15 H 1.106941078765928 -0.063494645671524 0.236749203899301
H16 H 1.103538951079924 -0.001264791122599 0.278930084545672
H17 H 1.409996729831990 0.066967316859481 0.260980401133032
H18 H 1.736011061368350 0.010079617718517 0.294345309101286
H19 H 1.429308576866727 -0.058204468800426 0.312245130115804
H20 H 1.425546884552442 0.004086672228813 0.354136914894534
H21 H 1.731882845812819 0.072386281998940 0.336240316513294
H22 H 1.755085246958157 -0.052337928788662 0.387820640293320
H23 H 2.061303903602302 0.016554443046574 0.370243006612475
H24 H 1.742631561803288 0.008222046348702 0.429768838227784
H25 H 2.042724493582546 0.077809396872480 0.411491235715574
H26 H 2.088277373636859 -0.044589451269217 0.465390514025388
H27 H 2.245227196865017 0.027336561411889 0.482821094431296
H28 H 2.389780114101959 0.024951563219522 0.446255414789761
H29 H 0.606001792659979 0.159602181793271 0.067456865282741
H30 H 0.319226058414277 0.088785125320192 0.086735991121712
H31 H 0.282753954688926 0.149692290364768 0.127420483788615
H32 H 0.581566484149486 0.219354609443462 0.109080745128653
H33 H 0.927422126549003 0.166641251439759 0.143457586202592
H34 H 0.626849240317223 0.096948348918582 0.161805490261827
H35 H 0.913597851993057 0.227350220811294 0.185113273216837
H36 H 0.606510564666145 0.158587959381039 0.202650332227089
H37 H 1.242249190171075 0.170894470983067 0.219052946534370
H38 H 0.934854129925445 0.102439026769930 0.236671558553760
H39 H 0.929113966224342 0.164258943235841 0.278727371325836
H40 H 1.237500447475594 0.232615675383585 0.261215544447307
H41 H 1.580981635218115 0.110509707579283 0.386156163910623
H42 H 1.569308765624452 0.166339734386264 0.431237318881557
H43 H 1.862274412737608 0.237777773801994 0.413520636005929
H44 H 1.924914119832255 0.115551501523413 0.462917649223189
H45 H 2.073149951209535 0.184554637862603 0.483258692877350
H46 H 2.221866742389589 0.187871775409599 0.445088995035962
H47 H 0.861038976656323 -0.183992239195718 0.071213361565570
H48 H 0.586998342253421 -0.253579030487709 0.093741641310407
H49 H 0.586748456027901 -0.188544635326839 0.135320745474190
H50 H 0.869778357677048 -0.120049168434923 0.112479592642830
H51 H 0.939186218418835 -0.239721007314637 0.166033460831953
H52 H 1.221685066001750 -0.170455186945717 0.143936094267732
H53 H 0.943957871473377 -0.175008604451819 0.207445963789251
H54 H 1.238739283191730 -0.107093761366844 0.186816838553826
H55 H 1.574450987343347 -0.161747083651184 0.219159794848952
H56 H 1.277539006068560 -0.230110099188752 0.239095481090773
H57 H 1.283178143171424 -0.166154213463763 0.280856549555596
H58 H 1.584686708671141 -0.098309512508913 0.261596429188050
H59 H 1.914505108542634 -0.154199576215364 0.294707705370199
H60 H 1.611598298788989 -0.222585658625373 0.313359399637955
H61 H 1.610306819543640 -0.159419507971751 0.355021490666707
H62 H 1.915987465786951 -0.091547220725782 0.336848032962981
H63 H 2.245031197860650 -0.147219412941867 0.370737267871985
H64 H 1.940004774329156 -0.216233545536021 0.388427831556995
H65 H 1.929276540044803 -0.155888809811566 0.430835360502104
H66 H 2.227870650285172 -0.086163541156813 0.412309501049462
H67 H 2.427662238005865 -0.138123684188170 0.483760304719702
H68 H 2.277964043768915 -0.208651825772620 0.465258517407566
H69 H 2.577612116381992 -0.138002162920562 0.446824107593905
H70 H 0.165961298161091 -0.205614452581250 -0.005329219977536
H71 H 0.212197230523843 0.041520152705720 -0.009809145928633
H72 H -0.085888854466237 0.137776082921310 -0.012334991187760
#END

data_LAURAC04_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y+1/2,z+1/2
3 -x,-y,-z
4 -x,y-1/2,-z-1/2
_cell_length_a 27.435361547294626
_cell_length_b 4.911675557517957
_cell_length_c 9.137638164393161
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.794553042874654
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.055864415890124 0.632678580201582 0.949866352642134
H1 H 0.030111043973347 0.667413450120048 1.017967597388972
O2 O 0.006137802438210 0.271636197509334 0.879388547944947
C1 C 0.042857886673697 0.414827125955582 0.867799976693122
C2 C 0.074958211080258 0.340520164646294 0.757912256510554
H2 H 0.050493721577698 0.354661658459496 0.648178480120765
H3 H 0.083375519988850 0.122462134276574 0.774520161446850
C3 C 0.122061972170151 0.506514520627293 0.759840888709750
H4 H 0.146525849199285 0.490184614726853 0.869474959328101
H5 H 0.112588450863460 0.723124216744250 0.743440847558834
C4 C 0.149135802721254 0.409935642223407 0.637623661219964
H6 H 0.155445858273628 0.188493030886350 0.648994404931737
H7 H 0.124621851919469 0.440434736070902 0.528903422181912
C5 C 0.198659101817738 0.550872284086159 0.636133817794608
H8 H 0.223356907903116 0.524609276105482 0.745077914711683
H9 H 0.192674800850622 0.771920076002424 0.621288629350556
C6 C 0.224145244539229 0.440968411747195 0.513164801380888
H10 H 0.228552222753929 0.218564853288196 0.526791462966402
H11 H 0.199570230071792 0.471496789629253 0.404333586797383
C7 C 0.274772509000487 0.566871081298676 0.509158724047407
H12 H 0.299303686651534 0.539471317312021 0.618303979246114
H13 H 0.270658756007946 0.788689665705840 0.492380602176177
C8 C 0.299506475313682 0.445397545073832 0.387392418950884
H14 H 0.303242255432241 0.223410402195621 0.404319476796071
H15 H 0.274932195512793 0.472910156153121 0.278305239047330
C9 C 0.350435841186881 0.566227510176971 0.381952718700243
H16 H 0.374977649876742 0.538971689453609 0.491084389853830
H17 H 0.346758379082989 0.788116940162123 0.364551717039313
C10 C 0.374948024906401 0.442542724945893 0.260351672550566
H18 H 0.378363200788741 0.220386215732351 0.277057481692410
H19 H 0.350473952952102 0.471056660524960 0.151176582926484
C11 C 0.426064549203379 0.561770653886774 0.255141221563588
H20 H 0.450755869090720 0.529680279743351 0.363528407801310
H21 H 0.422701119629587 0.784262609588643 0.241032309964318
C12 C 0.449647051757732 0.441953893073978 0.130765774796800
H22 H 0.486158976696283 0.531675265094489 0.129096169446322
H23 H 0.426233634369678 0.478004406778392 0.021164407250525
H24 H 0.454735766695092 0.220784935804787 0.143987984958550
#END

data_YEFWEM_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 35.327847288241884
_cell_length_b 4.906161840992780
_cell_length_c 9.082151839304299
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 93.457650355491580
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.494229637490137 0.253062423694850 -0.369864704325989
H1 H 0.512369467755932 0.314231233172094 -0.449880349991504
O2 O 0.458640648943283 0.619016409617621 -0.439921046623939
C1 C 0.465156354173065 0.418761481333795 -0.357743322411447
C2 C 0.440532741458543 0.340304834911004 -0.235859146141277
H2 H 0.458838430819430 0.351510917282250 -0.133804839078019
H3 H 0.433859276949019 0.122470741834752 -0.250239637641942
C3 C 0.404759970273292 0.509046230293800 -0.221384696323713
H4 H 0.386208833244132 0.491699791200366 -0.322567991988560
H5 H 0.412308648113111 0.725543442728431 -0.209604722420932
C4 C 0.383915090391641 0.415882962788640 -0.087640030998695
H6 H 0.379362529814494 0.193683660977695 -0.094640839866222
H7 H 0.402522607211308 0.450587789049796 0.012225333643605
C5 C 0.345847569956498 0.555033329730930 -0.068817208176521
H8 H 0.327197275262476 0.526459144960642 -0.169293389454585
H9 H 0.350098516389648 0.776738713042503 -0.056755454065562
C6 C 0.326262544949952 0.444676137232713 0.064433826757300
H10 H 0.323049579524695 0.221904191026892 0.052435031504443
H11 H 0.344917186395598 0.475800825938000 0.164728628154817
C7 C 0.287458910527878 0.569437148027045 0.087397672924921
H12 H 0.268843426535820 0.542015978953542 -0.013280258480821
H13 H 0.290458981016676 0.791499604374830 0.103090160177362
C8 C 0.268471904754571 0.446445861624547 0.218889455427243
H14 H 0.265564054572186 0.224437560130815 0.202474966024072
H15 H 0.287233316239999 0.472479761900375 0.319318580034093
C9 C 0.229583429779892 0.567478555056378 0.244483301163241
H16 H 0.210826568727481 0.542453722833759 0.143988013267582
H17 H 0.232451895499946 0.789232064477064 0.261896620966995
C10 C 0.210780520867909 0.441000519009837 0.375414111284422
H18 H 0.229631701921616 0.464697131858668 0.475757055301242
H19 H 0.207759408526531 0.219440015506529 0.357605298971102
C11 C 0.171988178534166 0.562828721305419 0.401956508476122
H20 H 0.175026419580044 0.784476735155708 0.419415989209416
H21 H 0.153124124636948 0.538699014664967 0.301681865576563
C12 C 0.153176667273631 0.437326361469535 0.533105912346420
H22 H 0.172015915251989 0.461635264201525 0.633429551259667
H23 H 0.150102992668837 0.215684061980085 0.515777205497113
C13 C 0.114400936523141 0.560098969376007 0.559097195076768
H24 H 0.117498661759919 0.782020808001945 0.575357636617622
H25 H 0.095551827841562 0.534408681694878 0.458915950982170
C14 C 0.095557419763379 0.437646172943185 0.690962755993223
H26 H 0.114261847069056 0.465895648781269 0.791358510666390
H27 H 0.092743728435266 0.215297841490250 0.675776451081267
C15 C 0.056596705734399 0.559199104582082 0.715565916787444
H28 H 0.059381984292716 0.781910959876757 0.727949469243675
H29 H 0.037725923837383 0.527207877567449 0.616052126270744
C16 C 0.038411708443864 0.441473261280563 0.849991384609102
H30 H 0.034346305447540 0.220116073748002 0.839274345189476
H31 H 0.010571395934618 0.532707506864586 0.865310010885338
H32 H 0.056285431600715 0.477867031142305 0.951227445680782
#END

data_DARWAU_edited_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.448431068372351
_cell_length_b 7.598277293242084
_cell_length_c 47.896191346156030
_cell_angle_alpha 114.901457487349816
_cell_angle_beta 115.922601652534297
_cell_angle_gamma 79.727534766936969
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.346106199850101 0.657344034787494 0.465611344826296
C2 C 0.475763804864286 0.557539656392273 0.440296651244669
C3 C 0.359738655203615 0.625109312207522 0.411078295152452
C4 C 0.489659727015720 0.526435374265450 0.385703367676226
C5 C 0.373594962444265 0.592776941193427 0.356344106797564
C6 C 0.506578269578489 0.495257005647155 0.331257306398999
C7 C 0.391889389736576 0.561382007323638 0.301870432720909
C8 C 0.525855200939611 0.463730170544961 0.276875523952953
C9 C 0.413310653004839 0.530659001693248 0.247591040855104
C10 C 0.547033746015059 0.432535902379913 0.222571855110808
C11 C 0.437652003477496 0.502027479615591 0.193617067625304
C12 C 0.570634856918877 0.404021695529702 0.168527721324025
C13 C 0.465580888716147 0.477562554381629 0.140096863668017
C14 C 0.602735959791683 0.382494802841922 0.115457876572886
C15 C 0.504107907542104 0.458692162448308 0.087406728303010
C16 C 0.664771142586349 0.369898682100006 0.065506347664414
C17 C 0.585380355493498 0.433562765681270 0.036971894078669
O1 O 0.399112400267390 0.551202947793740 0.030878421264752
O2 O 0.738207877512234 0.356061683431726 0.019678949716935
C18 C -0.057005231769553 0.154835510689769 0.470717299314065
C19 C -0.162160714087256 0.052736028981304 0.432488859694277
C20 C -0.025684209942107 0.123930341660275 0.417182252512123
C21 C -0.133830720492857 0.023017940847204 0.378845316270926
C22 C -0.001771116970783 0.094191532959279 0.363098995034540
C23 C -0.111999858031176 -0.006849432045754 0.324738098441207
C24 C 0.019767547695896 0.064288257476742 0.308943267628887
C25 C -0.089152660791500 -0.037097689178772 0.270590147968767
C26 C 0.042965513158441 0.034663151265308 0.254896811944629
C27 C -0.063678466024311 -0.067300116318434 0.216571372174835
C28 C 0.067954171565536 0.005439998193027 0.200940724617675
C29 C -0.039237861941963 -0.096596994585567 0.162634272921357
C30 C 0.086289744915009 -0.022617406757582 0.146538006699355
C31 C -0.030841288342387 -0.125413395032569 0.108227810872163
C32 C 0.070555049621109 -0.048798468572989 0.090233665695078
C33 C -0.079365190629546 -0.152784179773819 0.052147664537575
C34 C -0.040188270661088 -0.078989989866270 0.029850312855295
O3 O 0.181525310983610 0.024010992748849 0.042799520350778
O4 O -0.212483349854099 -0.119188210785099 0.000270691305209
H1 H 0.435892666783273 0.608401407810663 0.486556865422654
H2 H 0.125638455504243 0.628089419387191 0.453738190738977
H3 H 0.373013213054989 0.815595766660169 0.476397195830208
H4 H 0.448058363919362 0.399459759482931 0.430225833974500
H5 H 0.697795146755006 0.583676080015301 0.453316710784574
H6 H 0.385876483537184 0.783584336658721 0.421148727782449
H7 H 0.137549830067543 0.598302868466589 0.397969857426160
H8 H 0.464439893254123 0.368051684477348 0.375813493151263
H9 H 0.711653499755297 0.553961280627044 0.398875928541418
H10 H 0.396914029675814 0.751346042265028 0.366256869226442
H11 H 0.151981874344272 0.563795284978492 0.343013207975248
H12 H 0.483135858442706 0.336710138275806 0.321372679361986
H13 H 0.728194961082469 0.524182094630525 0.344686491168279
H14 H 0.415284895335192 0.719952752251620 0.311777440854607
H15 H 0.170285474152954 0.532415003169216 0.288428004656456
H16 H 0.501235937576925 0.305241112316799 0.266875136644890
H17 H 0.747606991981707 0.491893068280653 0.290399560511824
H18 H 0.438667326016881 0.689108355378769 0.257619642993278
H19 H 0.191395351957708 0.503070133994241 0.234106093350443
H20 H 0.519079485555116 0.274228153912543 0.212250358095409
H21 H 0.769263047757722 0.458391845654871 0.236128068830534
H22 H 0.466691999737945 0.660267183042630 0.203996933214447
H23 H 0.215232187072087 0.477034327662700 0.180112468220235
H24 H 0.538399797498531 0.245926556916078 0.157676895521420
H25 H 0.793428564272367 0.426813378613232 0.182132192645465
H26 H 0.495108192172661 0.635949525781824 0.150999729564987
H27 H 0.243437272274594 0.452641722815007 0.126226165401039
H28 H 0.569209076898308 0.224509099522575 0.104040716318007
H29 H 0.825259883122970 0.405448619135192 0.129665440145894
H30 H 0.524509608757300 0.617569019100672 0.098363470904063
H31 H 0.286171247335640 0.425474008435170 0.071532069113755
H32 H 0.645827594233277 0.211080437609869 0.054078624917660
H33 H 0.884705936855873 0.399857457280623 0.080635017747822
H34 H -0.156066337873088 0.098965139424907 0.480985331619414
H35 H -0.093884142420413 0.311774043332283 0.478424686286512
H36 H 0.163769632950293 0.134737494537076 0.482779063039113
H37 H -0.384321227336306 0.073249186312126 0.421083164969261
H38 H -0.132023681078621 -0.104778557043534 0.425480237907081
H39 H 0.196577454962840 0.102189159080090 0.428382319874706
H40 H -0.054275863384804 0.281754350385058 0.424337790803807
H41 H -0.356367359859427 0.044154871843681 0.367909562760630
H42 H -0.104295667780813 -0.134706697350058 0.371766386087865
H43 H 0.220681220354262 0.072670978549979 0.373943759323309
H44 H -0.031088340033224 0.251953470082477 0.370222517922043
H45 H -0.334493339104720 0.014621821399485 0.313921284550069
H46 H -0.082671374084709 -0.164585936634991 0.317645885364766
H47 H 0.242348936078245 0.043404424924421 0.319883517438052
H48 H -0.010299730618067 0.221955060244510 0.315996661695278
H49 H -0.311746022697908 -0.016384560138596 0.259646080564870
H50 H -0.058752732276580 -0.194722842475582 0.263553024883311
H51 H 0.265732572542851 0.015069358966828 0.266026072727157
H52 H 0.011162753248472 0.192120462337716 0.261820120556990
H53 H -0.286529662832388 -0.048141471874074 0.205428212726769
H54 H -0.031194948248773 -0.224709639363219 0.209635369823036
H55 H 0.290849055759850 -0.013504167104765 0.212053854820679
H56 H 0.034910083717774 0.162770191836585 0.207833056934140
H57 H -0.262651678813596 -0.079527363012329 0.151598034001536
H58 H -0.003862223086519 -0.253752205533431 0.155739900045992
H59 H 0.309470379625149 -0.041280630096993 0.157013158265774
H60 H 0.051632275804461 0.134589566134543 0.153494010792742
H61 H -0.255169425364603 -0.114362421623954 0.098250646371441
H62 H 0.013820495128626 -0.281479363764118 0.101412499239267
H63 H 0.291889770776718 -0.069470834344540 0.097758939076699
H64 H 0.035843778700813 0.108317569269782 0.097744168014279
H65 H -0.300320098588763 -0.153909747324495 0.044887573568449
H66 H -0.016425347050975 -0.305857068320710 0.044316581633882
H67 H 0.676871288574186 0.398391337703692 -0.000314398676214
H68 H -0.186213029324827 -0.061891818681880 -0.024364244210246
#END

data_DARWAU01_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/a'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z
3 -x,-y,-z
4 x-1/2,-y-1/2,z
_cell_length_a 9.066586242927828
_cell_length_b 4.912273280407224
_cell_length_c 50.213234356812357
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 130.885839811742215
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 1.107566648495752 0.271199517024387 0.495323048842537
O2 O 0.937428761668317 0.633804286748994 0.460326066083580
C1 C 0.828094341683533 0.560453845361395 0.037065876158786
C2 C 0.920211025900985 0.435368160738534 0.072783493422392
C3 C 0.841187215624644 0.554557157413505 0.089425277343836
C4 C 0.937112291127567 0.435391494062481 0.125638876203979
C5 C 0.863571138977155 0.559985308778763 0.142960804818037
C6 C 0.958511783979654 0.438031824878396 0.178991502802998
C7 C 0.886266894035352 0.563925681929367 0.196473293033332
C8 C 0.981275911821008 0.441934036006174 0.232500123872941
C9 C 0.909400914549440 0.567812868268652 0.250051231197807
C10 C 1.005823786063521 0.446063345100873 0.286147903894406
C11 C 0.934016664229953 0.568013355076599 0.303897854518871
C12 C 1.032462410929991 0.441909452637279 0.339868021166450
C13 C 0.961077886253175 0.552002833148359 0.358187814426474
C14 C 1.060445080441998 0.411539182440420 0.393431343936887
C15 C 0.992772365405012 0.507700288478163 0.412856695594664
C16 C 1.090902987703124 0.342189855587640 0.446390788037038
C17 C 1.045482629579015 0.415562414480158 0.469335549951902
H1 H 0.891363614158939 0.476779631393317 0.026208035278890
H2 H 0.849819816317957 0.782027198748406 0.039198855090314
H3 H 0.670078499313122 0.522914275017003 0.017766919061365
H4 H 1.079369457086722 0.464790288556305 0.090957257152580
H5 H 0.896699996114980 0.213431793265976 0.069975783888771
H6 H 0.682199683001780 0.522445418512458 0.071609917277888
H7 H 0.862312076255978 0.777245032624701 0.091762637580233
H8 H 1.096357742829258 0.463058639545414 0.143131321380864
H9 H 0.912749843602361 0.213443063548872 0.123181067461464
H10 H 0.704098427275191 0.535109216152860 0.125405811872309
H11 H 0.890107603175464 0.781473658955288 0.145781564650581
H12 H 1.118067035399923 0.461808322589101 0.196505336277584
H13 H 0.931263916856943 0.216727332904213 0.176152755891306
H14 H 0.726715222778854 0.540209559395459 0.178968151565468
H15 H 0.913585339955772 0.785218328193351 0.199318665670245
H16 H 1.140846964689233 0.465413842424702 0.249987408372516
H17 H 0.953857757317696 0.220667503953355 0.229653673950722
H18 H 0.749980673492479 0.542991999309408 0.232659980471891
H19 H 0.935999001819364 0.789262908757780 0.252783396916385
H20 H 1.165189788239320 0.471967005056076 0.303545199185682
H21 H 0.980173266887865 0.224338950646609 0.283367256674976
H22 H 0.774806889491795 0.541205678117359 0.286612000553075
H23 H 0.959602899104799 0.789706763002789 0.306832736680783
H24 H 1.191442544771991 0.471987398406621 0.357175935485122
H25 H 1.009571970884661 0.219589168608520 0.336727264000143
H26 H 0.801823252988842 0.525464866017022 0.340837394962010
H27 H 0.987886173071921 0.773093258854872 0.362361755902325
H28 H 1.219081115794107 0.442667478158618 0.410671914061382
H29 H 1.036687055846015 0.190020152025067 0.389016817201336
H30 H 0.833319253574298 0.490404087603663 0.395659496638401
H31 H 1.027791898924080 0.724482921930105 0.419490782054833
H32 H 1.250470630930915 0.357764158938041 0.463621172409267
H33 H 1.058224205903923 0.123901144746199 0.440515576359400
H34 H 0.921536875824883 0.668243788474480 0.478765750726569
#END

data_STARAC01_edited_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/a'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z
3 -x,-y,-z
4 x-1/2,-y-1/2,z
_cell_length_a 9.015403644168382
_cell_length_b 4.818727810359515
_cell_length_c 50.861920891528179
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 129.659677145536421
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.540604571353155 -0.580558887499505 0.031133672027627
C2 C -0.542414409711668 -0.560853266770449 0.257156232934562
C3 C -0.447310015444032 -0.441001720064324 0.292491808546199
C4 C -0.522004025716270 -0.566666042084140 0.309659621311418
C5 C -0.426017050132139 -0.446270036484379 0.345006156436356
C6 C -0.501303960042915 -0.568600823456099 0.362226945635907
C7 C -0.403386460870467 -0.447323753887382 0.397617581052058
C8 C -0.480214309917264 -0.561979486590060 0.414887728523028
C9 C -0.380480995433526 -0.439189382550956 0.450296781622677
C10 C -0.462871385417960 -0.543894606074682 0.466954074787327
C11 C -0.591624127284497 -0.660554395891612 0.052931161169109
C12 C -0.512089093732685 -0.479397967670096 0.083899426169294
C13 C -0.583238558401507 -0.584992837076944 0.102453361401028
C14 C -0.497730802421542 -0.438856938161399 0.136037904533000
C15 C -0.576207581807445 -0.555004407969693 0.152995452572170
C16 C -0.485080801022274 -0.429370322915698 0.187887040017620
C17 C -0.561720432474967 -0.554150844052865 0.204777662494870
C18 C -0.467492557374882 -0.434191953578304 0.240070564018973
O1 O -0.610678936772756 -0.753268772709041 0.005490538831789
O2 O -0.440126685992440 -0.374615843193557 0.036856052070341
H1 H -0.583638158257482 -0.692196643984061 -0.010756628560257
H2 H -0.546797797011988 -0.878080955664666 0.060481067412986
H3 H -0.749676553006236 -0.665261223296127 0.035806192158402
H4 H -0.559544413668180 -0.263959991928063 0.075731621221933
H5 H -0.353867040091486 -0.477944642481525 0.101100772429915
H6 H -0.553269213829761 -0.809163499628908 0.107366365639150
H7 H -0.740869978066934 -0.563244632783583 0.085169373956784
H8 H -0.528730087706955 -0.214823384501582 0.131418434117940
H9 H -0.339646562661274 -0.458663502542895 0.153654841420248
H10 H -0.553887463483496 -0.781663162589811 0.155802251015707
H11 H -0.733438057989437 -0.524255221925958 0.135871408240906
H12 H -0.509526203792079 -0.203187483086414 0.185226328356303
H13 H -0.327658715160384 -0.457582816202338 0.204851439857611
H14 H -0.539442998158001 -0.780809516722459 0.206956928459605
H15 H -0.718832270561972 -0.523345913929049 0.188065151824990
H16 H -0.310313772900195 -0.464068053690799 0.256682573424252
H17 H -0.490452683022315 -0.207701520203201 0.237906119150960
H18 H -0.699528416885911 -0.530784176299561 0.240607255859591
H19 H -0.519589540785310 -0.787349562472515 0.259296599881678
H20 H -0.469878853965066 -0.214432199607584 0.290350465629036
H21 H -0.290212774157908 -0.471436943901926 0.309040884961709
H22 H -0.499787268346557 -0.793309005218994 0.311793947227770
H23 H -0.678997307132296 -0.535582968609221 0.293174693252395
H24 H -0.447180445566640 -0.219409717494321 0.342860285155045
H25 H -0.269129357019415 -0.478826938294170 0.361532471032901
H26 H -0.481053815216152 -0.795626412243412 0.364309120440637
H27 H -0.657975117533648 -0.534392154114368 0.345813351639303
H28 H -0.421088041019548 -0.219793685879779 0.395477331951626
H29 H -0.247089773852885 -0.485173420306762 0.414090882163388
H30 H -0.463808086371018 -0.789683406695268 0.416973992452897
H31 H -0.636286669859778 -0.522256319512601 0.398511366601295
H32 H -0.392111804124857 -0.211205956182959 0.448238063004576
H33 H -0.225149038220662 -0.484873962196182 0.466898000662753
H34 H -0.389207704143361 -0.450928388510663 0.492205378606581
H35 H -0.448382956486886 -0.770212756520880 0.470331645357849
H36 H -0.616622416131474 -0.493536037748168 0.451260902503442
#END

data_STARAC02_edited_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/a'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z
3 -x,-y,-z
4 x-1/2,-y-1/2,z
_cell_length_a 5.532406274588153
_cell_length_b 7.137621956957112
_cell_length_c 49.611219048056682
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 117.850479800520816
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.143559435352038 0.026439731536116 0.033002446410647
C2 C 0.149056211512168 0.047105940558115 0.057153423957644
C3 C 0.224345354220508 -0.049463535184704 0.087451077642731
C4 C 0.100818117525967 0.040051843909765 0.106242064346083
C5 C 0.214088225626411 -0.043395366935887 0.138216191601851
C6 C 0.091309926613157 0.041048580690406 0.157390352659331
C7 C 0.211743924973635 -0.040658559063381 0.189535420101741
C8 C 0.088912690895717 0.041372862590621 0.208866852713801
C9 C 0.211756806214233 -0.040292088358960 0.241027178572701
C10 C 0.089439339445044 0.041083246492536 0.260454602150419
C11 C 0.213393058985867 -0.040390704519059 0.292631919019499
C12 C 0.091743233381695 0.041096429530808 0.312119391464713
C13 C 0.216398610965792 -0.040266725326251 0.344305030200035
C14 C 0.095748639576743 0.041314876376324 0.363887373241348
C15 C 0.220807463262227 -0.040836753225297 0.396023651406964
C16 C 0.102229880964363 0.040534038743041 0.415819656303422
C17 C 0.225558781114091 -0.044698162426865 0.447758427734509
C18 C 0.109508602535227 0.038059896558038 0.467671797819573
O1 O -0.204458136465600 0.130960445861796 0.008739684614234
O2 O -0.309905387855102 -0.079676010822720 0.035688045885748
H1 H 0.193086192363173 0.198017167526631 0.060341776338279
H2 H 0.273963678062578 -0.007479761482806 0.046981174749928
H3 H 0.448707069078436 -0.046501509579922 0.100884985090533
H4 H 0.166507506001408 -0.197924667801457 0.083265366012725
H5 H -0.122912812812055 0.023621418168048 0.094160317523661
H6 H 0.141458409413583 0.191926720970514 0.108162926030079
H7 H 0.437834200252681 -0.024067280686704 0.150249367425678
H8 H 0.180285735519266 -0.195963493526223 0.136498379938839
H9 H -0.131868719623230 0.019034023508647 0.145696736843398
H10 H 0.121529972917489 0.194022179440155 0.158825563807871
H11 H 0.434710996708171 -0.017475690440180 0.201237657662072
H12 H 0.183454468507145 -0.193803543881425 0.188075650610072
H13 H -0.133862737238729 0.017398434075680 0.197267703331653
H14 H 0.116220703063304 0.194598599548151 0.210274462346425
H15 H 0.434511797143662 -0.016168919329259 0.252610453920962
H16 H 0.184772933355646 -0.193552847590619 0.239604579021103
H17 H -0.133216984286469 0.016598739598141 0.248925610765963
H18 H 0.115981984489005 0.194376480335462 0.261837265364932
H19 H 0.436104740980681 -0.016082215062534 0.304135813113984
H20 H 0.186648888122330 -0.193672937860531 0.291251748577798
H21 H -0.130908550507632 0.016577856637056 0.300648850599464
H22 H 0.118236124837912 0.194393920706051 0.313474280686773
H23 H 0.439136398080725 -0.016082085058159 0.355740922200897
H24 H 0.189497464210354 -0.193538827937682 0.342936908052853
H25 H -0.127013795626041 0.017300558076375 0.352465461613130
H26 H 0.123056866578203 0.194542450516861 0.365312929980089
H27 H 0.443735702026301 -0.017527728688922 0.407368530344213
H28 H 0.192643212123040 -0.194006931541970 0.394534468703077
H29 H -0.121087421077911 0.018857057018599 0.404374581237241
H30 H 0.132834989602979 0.193484064589112 0.417609707700108
H31 H 0.448998393913395 -0.025455014333402 0.459040061114576
H32 H 0.191903557190904 -0.197145393545061 0.445812618877281
H33 H -0.113560577713217 0.020486239465064 0.456937939157822
H34 H 0.195858474005879 -0.029917365729276 0.490080386762820
H35 H 0.152768982419530 0.188735717165292 0.471418649393129
H36 H -0.402947340304470 0.109731020739553 -0.007990375837054
#END

data_STARAC05_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/a'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z
3 -x,-y,-z
4 x-1/2,-y-1/2,z
_cell_length_a 5.540257392632305
_cell_length_b 7.089798561790992
_cell_length_c 50.901800891861974
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 119.688522362129220
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.233805667069265 0.127470111327342 0.006280166337630
O2 O 0.119945554182549 -0.067431933119295 0.036383608125168
C1 C -0.080271137573344 0.034970190302589 0.031738467984858
C2 C -0.167895738940866 0.070410392922097 0.054882196486038
C3 C -0.007195153223554 -0.031325926737425 0.085063322864404
C4 C -0.105784566401559 0.037467648307929 0.106663609341050
C5 C 0.047028163889170 -0.046361402966995 0.138434189774938
C6 C -0.056055241518249 0.035507132547542 0.158896349101798
C7 C 0.087758175596708 -0.044433270465431 0.190956556331325
C8 C -0.021926019237794 0.039023642831552 0.210704448331452
C9 C 0.116311402461734 -0.041733104551239 0.242712828900319
C10 C 0.003106095332304 0.040765145809165 0.262186290727149
C11 C 0.139288422290265 -0.040780666362090 0.294139586081677
C12 C 0.025242924082194 0.041324767861820 0.313557815696937
C13 C 0.161214981102512 -0.040505695384726 0.345490840513069
C14 C 0.047852462746208 0.041561948895929 0.364977134143763
C15 C 0.184199596819072 -0.041015678083282 0.396863703005600
C16 C 0.072967987459140 0.040817417445715 0.416561957012559
C17 C 0.207439467755218 -0.044979693987983 0.448245407902278
C18 C 0.098876601464509 0.038234141860870 0.468071114921491
H1 H -0.154222746788998 0.224154280505882 0.058455911839194
H2 H -0.390432664804267 0.036840020056336 0.044075690154082
H3 H -0.037591983610033 -0.184285577267897 0.081509814595487
H4 H 0.216915960847010 -0.004929509460725 0.094897590263484
H5 H -0.085611261983954 0.192326173424493 0.108507686729538
H6 H -0.329820078174377 0.007731782825716 0.096505236884788
H7 H 0.022079329210378 -0.200775015766391 0.137217921526320
H8 H 0.271863841533176 -0.019694355678292 0.148589850368856
H9 H -0.029817880391526 0.189938189375884 0.159976921683289
H10 H -0.281742319124319 0.010834761170111 0.148369894295519
H11 H 0.062430274679364 -0.198845986830158 0.189969017325169
H12 H 0.313280122149692 -0.018603961603347 0.201714893698029
H13 H 0.005457420283985 0.193318783855461 0.211873465592933
H14 H -0.248053331057925 0.014871876072696 0.199675120881846
H15 H 0.090169792206947 -0.196114819748880 0.241525146718631
H16 H 0.342222901442136 -0.016545304912153 0.253871519681045
H17 H 0.030102150293869 0.195083846458695 0.263474620301114
H18 H -0.223025907317813 0.016207438302415 0.250922496955706
H19 H 0.112588822259603 -0.195125914756525 0.292838689822759
H20 H 0.365364457576429 -0.015993372952614 0.305433974200009
H21 H 0.052110819724446 0.195651491508121 0.314883629811611
H22 H -0.200861439487505 0.016629430069656 0.302252047085393
H23 H 0.134069788445140 -0.194819050466867 0.344151000412375
H24 H 0.387368242143265 -0.016044514932985 0.356773063854580
H25 H 0.075357818656178 0.195836081695159 0.366370056059833
H26 H -0.178316691471969 0.017240265828427 0.353706891268740
H27 H 0.155861235589005 -0.195235881623544 0.395412139210455
H28 H 0.410490848905806 -0.017368147429047 0.408053235571058
H29 H 0.103980498631719 0.194805885070217 0.418327680647764
H30 H -0.153773005290512 0.018897458928549 0.405266605266024
H31 H 0.173293000602352 -0.198454178942015 0.446324835295591
H32 H 0.434250760103467 -0.025538463179893 0.459376593707923
H33 H 0.192833067481754 -0.030403606253649 0.490284764881801
H34 H -0.127408952134894 0.020703492779365 0.457471681225559
H35 H 0.143622297021440 0.189871673228436 0.471816004250485
H36 H -0.173806973536327 0.102890160323803 -0.009676591689961
#END

data_STARAC06_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,z
3 x,-y+1/2,z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 x-1/2,-y-1/2,-z
7 -x,y-1/2,-z-1/2
8 x-1/2,y,-z-1/2
_cell_length_a 7.136911369115766
_cell_length_b 5.534235766760818
_cell_length_c 87.833172401299535
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.130979358767546 0.258750504780454 0.004375038584873
O2 O -0.079811287430963 0.040524399165278 0.017823383040119
C1 C 0.026348775267702 0.218036527006093 0.016487091958212
C2 C 0.046890008547939 0.409466928961049 0.028545399516623
C3 C -0.049522041884351 0.357708337869495 0.043681683700988
C4 C 0.040036567748994 0.155487170586467 0.053060469094874
C5 C -0.043335429279945 0.134904312668449 0.069031989505095
C6 C 0.041030907122836 -0.068161593401042 0.078610603394111
C7 C -0.040632958276280 -0.082127009774330 0.094667226478435
C8 C 0.041358266716791 -0.285789322479358 0.104332378556653
C9 C -0.040278169754685 -0.297353530772928 0.120396219397350
C10 C 0.041115223323712 -0.500795882627782 0.130114844330027
C11 C -0.040329657364161 -0.511232789521093 0.146186919284596
C12 C 0.041146165644895 -0.714215385126207 0.155940995195973
C13 C -0.040204609633180 -0.723804442536814 0.172017000787066
C14 C 0.041335295665506 -0.926062717817669 0.181829523128641
C15 C -0.040750529471734 -0.934639092855283 0.197883134520101
C16 C 0.040513114748362 -1.135483210385900 0.207824461123920
C17 C -0.044742346640556 -1.144419172674630 0.223778186738009
C18 C 0.038084127969278 -1.342520594897815 0.233823246941750
H1 H 0.197768742488974 0.440625627528002 0.030125550654507
H2 H -0.008085922828993 0.576756306612944 0.023467768276921
H3 H -0.046472768100218 0.525703501406193 0.050394499287680
H4 H -0.198028990186134 0.317515385836066 0.041598675740092
H5 H 0.191940600171115 0.188032977850700 0.054012162660078
H6 H 0.023534268567334 -0.017583378446505 0.047028912543632
H7 H -0.023891287557325 0.308187579646140 0.075038795137745
H8 H -0.195941050173199 0.108449691951090 0.068179388413954
H9 H 0.194040161813776 -0.044141156466942 0.079320923169369
H10 H 0.018852044515368 -0.242320667357649 0.072777345550831
H11 H -0.017357646430283 0.091820099960288 0.100501705180972
H12 H -0.193804702649834 -0.104192239809128 0.093941042148413
H13 H 0.194606275052478 -0.264436358767498 0.105031343002473
H14 H 0.017307900776210 -0.459989924897042 0.098550662737225
H15 H -0.016132019444332 -0.123060945961157 0.126166227612683
H16 H -0.193556243513058 -0.318383458730557 0.119689964807815
H17 H 0.194427805670011 -0.480067918950511 0.130800784968645
H18 H 0.016586614071066 -0.675221089113573 0.124372866688788
H19 H -0.015982192107353 -0.336640515039682 0.151915607884783
H20 H -0.193631765549147 -0.532166943469919 0.145501915280158
H21 H 0.194464833447378 -0.693435571401712 0.156613823521630
H22 H 0.016570492964688 -0.888919799911914 0.150233734477410
H23 H -0.015979573083723 -0.548825673709136 0.177702626619245
H24 H -0.193499207914273 -0.744943308223836 0.171338422857870
H25 H 0.194598295540681 -0.904860161460704 0.182531337472193
H26 H 0.017165233390369 -1.101164502129994 0.176159191710468
H27 H -0.017319399645542 -0.758961480929181 0.203505181324629
H28 H -0.193955456227756 -0.956444890265327 0.197149010442768
H29 H 0.193498716618978 -1.112499487310442 0.208712122224179
H30 H 0.018688903006305 -1.311213207651743 0.202163600946139
H31 H -0.025602414133488 -0.967606815729390 0.229331193527610
H32 H -0.197195912995814 -1.170130300558994 0.222818061832353
H33 H -0.029496060907502 -1.347809341863627 0.245036557908667
H34 H 0.020002747320703 -1.521383719360264 0.228585621540304
H35 H 0.188884038677852 -1.315026996003113 0.235640522612913
H36 H 0.109759523446571 0.130489253371616 -0.003985198718786
#END

data_STARAC07_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,z
3 x,-y+1/2,z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 x-1/2,-y-1/2,-z
7 -x,y-1/2,-z-1/2
8 x-1/2,y,-z-1/2
_cell_length_a 7.095019465735051
_cell_length_b 5.540779606971978
_cell_length_c 88.583201205178341
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.127326478809762 -0.262444545813560 0.003144784691678
O2 O -0.067352802102705 -0.045351092493991 0.018162018369571
C1 C 0.034942155009243 -0.224483022840517 0.015851544961064
C2 C 0.070307297621198 -0.417189590037517 0.027420861866275
C3 C -0.031203189454415 -0.393166588068588 0.042490131312340
C4 C 0.037504925863607 -0.589586975427556 0.053305516337488
C5 C -0.046264548827002 -0.580569693753032 0.069164045779846
C6 C 0.035436436435050 -0.776358643383680 0.079413741394050
C7 C -0.044404473373702 -0.777666872102730 0.095420094588880
C8 C 0.038966163601880 -0.976841371657335 0.105308267707324
C9 C -0.041701008397736 -0.983684641058945 0.121288965401298
C10 C 0.040734754027053 -1.185198296016963 0.131034367472801
C11 C -0.040731061841557 -1.193946953505484 0.146987262072621
C12 C 0.041328142016507 -1.396054198150544 0.156703970656748
C13 C -0.040414707222513 -1.404876536653147 0.172647080496856
C14 C 0.041581147403103 -1.606558206665307 0.182403409883712
C15 C -0.040936763267295 -1.614562987374856 0.198322704956259
C16 C 0.040770425530056 -1.814879261268969 0.208202989551865
C17 C -0.044955071230541 -1.823226996645886 0.224022957384618
C18 C 0.038256461244586 -2.020817827669688 0.234007681010189
H1 H 0.223954460112575 -0.419996079088776 0.029195078440032
H2 H 0.036524163165353 -0.590629065202860 0.022046720629072
H3 H -0.184076370048566 -0.407334896501037 0.040728253413594
H4 H -0.004721744278065 -0.213620987099791 0.047366593989368
H5 H 0.192253455219719 -0.577844403397803 0.054223257138448
H6 H 0.007737987075214 -0.767600817472144 0.048266693053205
H7 H -0.200575734682097 -0.599875911188705 0.068558627026851
H8 H -0.019532497451924 -0.401754881908386 0.074202029699922
H9 H 0.189768614296847 -0.755168218991254 0.079947844315062
H10 H 0.010671359638717 -0.954342328211569 0.074190725468981
H11 H -0.198714128918554 -0.798437271856430 0.094934001090979
H12 H -0.018509848859698 -0.600905083902374 0.100760378564195
H13 H 0.193152625411018 -0.954791352418016 0.105886916692964
H14 H 0.014803294155244 -1.152957819310325 0.099827696420512
H15 H -0.195974980655841 -1.004399853176424 0.120700974264092
H16 H -0.016490084140914 -0.808391968337858 0.126836598884479
H17 H 0.194941328540129 -1.164048065211687 0.131674158443349
H18 H 0.016187816209316 -1.360225016071456 0.125432105388562
H19 H -0.194964437330624 -1.214751576698718 0.146341564365760
H20 H -0.015959195210793 -1.019115692582390 0.152605152752909
H21 H 0.195544174620580 -1.375209667769690 0.157361179589891
H22 H 0.016627737077455 -1.570863388293491 0.151081344072830
H23 H -0.194617660683708 -1.425937016432346 0.171982407004981
H24 H -0.015961395093652 -1.229893253740283 0.178256265330337
H25 H 0.195747069344308 -1.585408192033936 0.183094297726730
H26 H 0.017226672349478 -1.781639511849246 0.176804892759339
H27 H -0.195048320552924 -1.636290965173847 0.197600907853468
H28 H -0.017300545926774 -1.438928403670555 0.203874771889403
H29 H 0.194660937933547 -1.791973447836653 0.209077544709809
H30 H 0.018745586230641 -1.990575848795232 0.202613288625893
H31 H -0.198312569145128 -1.848817099391327 0.223074288967761
H32 H -0.025621451950938 -1.646453085210765 0.229505327536540
H33 H 0.189923721584287 -1.993325374724737 0.235816014299747
H34 H -0.029826646232780 -2.025818621686541 0.245121845130074
H35 H 0.020112911314664 -2.199601483347096 0.228831330923983
H36 H 0.102749293693708 -0.129931317125976 -0.004828515474183
#END

data_IBPRAC_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 14.567069972539985
_cell_length_b 7.869087731887055
_cell_length_c 10.481704856254975
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.150123658969889
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.416954623317429 0.348494615247227 0.397835944462024
C2 C 0.173458991283411 -0.139313009040834 0.706050753986384
C3 C 0.095790873109571 -0.263716504828665 0.645487017071643
C4 C 0.039180206374184 -0.322365078276445 0.747279662322222
C5 C 0.135783380323872 -0.415892564961737 0.582761542917534
C6 C 0.349382046519235 0.222410766307872 0.322670087695449
C7 C 0.399031457883473 0.108905685327599 0.237722793253898
C8 C 0.303578640247710 0.125467586088206 0.420855878559700
C9 C 0.215734883576509 0.174289168939039 0.444693365446286
C10 C 0.174265950322100 0.088997587783523 0.536391198060035
C11 C 0.219271449598860 -0.047321359160280 0.607910110762846
C12 C 0.307318041071255 -0.094769299678587 0.584027470036513
C13 C 0.348893408235023 -0.010024446980633 0.492213796334052
H1 H 0.430282059061258 0.574402470806974 0.470928915979205
H2 H 0.226265292206992 -0.208995732652827 0.774326721154713
H3 H 0.142747189445972 -0.045274839934264 0.763865632436233
H4 H 0.048783430203381 -0.193581455734988 0.569390396191654
H5 H 0.083726372754929 -0.390046940155057 0.826699563754220
H6 H 0.006622297537824 -0.214677962481258 0.788851298318232
H7 H -0.016591852620363 -0.409778937606868 0.704491421683229
H8 H 0.178253892270966 -0.376363549887909 0.511298560856368
H9 H 0.079872097355148 -0.498657173215006 0.533427156883262
H10 H 0.179978063761647 -0.492955238753548 0.656775169386606
H11 H 0.295264810695732 0.297164480143628 0.261271168556687
H12 H 0.454687023244827 0.034140471465642 0.295679009859823
H13 H 0.430622062099027 0.186796871031492 0.170318346275872
H14 H 0.348956429784795 0.021984161287563 0.181146400776960
H15 H 0.179655539920904 0.280607795766993 0.391089777478805
H16 H 0.105908166461944 0.129884617932758 0.553550191948305
H17 H 0.344933692894965 -0.198358348473064 0.639148487443490
H18 H 0.417513427496946 -0.051355447350229 0.477484330568212
O1 O 0.381229802535287 0.499359485653003 0.413731372250973
O2 O 0.499022488205617 0.308635707114126 0.443262966238154
#END

data_IBPRAC04_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 12.593729112776183
_cell_length_b 5.555268062956965
_cell_length_c 17.800687680467700
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.690846884567904
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.565885991250371 0.718961105996959 0.438156424758710
C2 C 0.622799541158574 0.877845568234392 0.384786254344964
C3 C 0.694395984773519 1.065468803497348 0.425841190203772
C4 C 0.679540268804518 0.707715565784042 0.333702071157548
C5 C 0.787184098212649 0.648321314164633 0.347668579822536
C6 C 0.835148195735890 0.484468465485384 0.301480017534918
C7 C 0.777222740531748 0.373728606814198 0.240536468327958
C8 C 0.669236995152072 0.434358874693817 0.226707678979419
C9 C 0.621336578789934 0.598307268107752 0.272445354048817
C10 C 0.827884405690186 0.201081072162499 0.188868219083241
C11 C 0.854899568546929 0.319930437920335 0.114174450357746
C12 C 0.887157101084138 0.131045337006856 0.057821008920268
C13 C 0.941511756134522 0.511669780179060 0.127805033417598
O1 O 0.619903039811325 0.670862452001188 0.502880594878758
O2 O 0.475306838880575 0.636197988132081 0.419528878122028
H1 H 0.578904128060435 0.548156033873088 0.533899819593744
H2 H 0.559382485415123 0.968852864931371 0.349527156173105
H3 H 0.756814426201536 0.981522078461076 0.463444630374887
H4 H 0.731877500375824 1.178085044554386 0.385026100638693
H5 H 0.648064168686175 1.181961898869512 0.460586593369925
H6 H 0.834425068631328 0.728204664588749 0.395201864024359
H7 H 0.919097969904870 0.439742922559978 0.313631332825720
H8 H 0.622706152439939 0.350191232102028 0.179405259068764
H9 H 0.537087737875475 0.641757275256856 0.261100960441222
H10 H 0.773267581793567 0.049465882693604 0.175719717646066
H11 H 0.901124595157940 0.125168944128467 0.217561509174065
H12 H 0.781657739764536 0.409095619500583 0.090099625044086
H13 H 0.960521358406528 0.037966379128529 0.079089644407191
H14 H 0.902376035521270 0.214717058180616 0.003845164387707
H15 H 0.824742113690025 -0.005196599769193 0.046564458584292
H16 H 0.960037290940841 0.595637993359792 0.074594047279508
H17 H 1.015458689369937 0.432053024714634 0.154011532779423
H18 H 0.916898430877584 0.654873963147903 0.165124764859567
#END

data_JEKNOC11_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 12.020272686839721
_cell_length_b 7.996014204321716
_cell_length_c 13.299233301340490
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 111.494009948931847
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.162916797831899 0.680930742545411 0.969102672182396
O1 O 0.411058486819252 1.238450133732664 1.101183343828934
O2 O 0.538686550620018 1.067244941746432 1.225591456232671
O3 O 0.229915925504863 1.045190495508578 1.050869495930804
O4 O 0.356432173371222 0.869252427260961 1.172609966728243
C2 C 0.170677276704465 0.499421553436504 0.788644346256641
C3 C 0.241524563202990 0.546447709615517 0.982603941063101
C4 C 0.093854201722890 0.636647682531635 0.775482779400914
C5 C 0.245599652082854 0.457496649617227 0.893874995984823
C6 C 0.157627576888702 0.771563842888744 1.068339899197464
C7 C 0.090404083102352 0.726817107590649 0.863948470313732
C8 C 0.168862502675610 0.399704546296407 0.692074968932294
C9 C 0.059153713859872 0.282914523789589 0.647029760991972
C10 C 0.256545313924108 0.901219281383734 1.102372876458992
C11 C 0.067861660807324 0.135736976249898 0.723079317359546
C12 C 0.035336971580006 0.846391414130284 1.052551906504217
C13 C 0.044326409141953 0.220758667114862 0.534119050092298
H1 H 0.010313402539614 0.944162313503629 0.990727228631742
H2 H 0.834856167213464 1.961905809295304 1.769998162366452
H3 H 0.636757655756938 2.025337613142402 1.549611525533934
H4 H 0.304863136845640 1.122220793995227 1.073764545290516
H5 H 0.786467288212681 1.767487252036975 1.803559777354653
H6 H 0.681587531080537 1.931003100523792 1.748169220508910
H7 H 0.142493063375190 0.053417018177022 0.726812175630760
H8 H 0.035276206114822 0.903205340718979 1.127557728685035
H9 H 0.182866870678050 0.680653316114733 1.134736612975999
H10 H -0.033654326597975 0.749106243633479 1.027726398233172
H11 H 0.082421941236922 0.177051630804153 0.805616458370362
H12 H -0.014062009547745 0.060029750874906 0.694295279359079
H13 H 0.168111048617803 0.486166609432300 0.627489424299936
H14 H 0.251152732005065 0.325267596754932 0.712339844300653
H15 H 0.035633250585909 0.673725060051020 0.694334548385040
H16 H 0.123005816198151 0.148822260941185 0.536048591714790
H17 H 0.307726363158774 0.353261814906962 0.907365621933315
H18 H -0.033991207492686 0.138651544194222 0.501642625450120
H19 H 0.029518414336606 0.832249038495248 0.850473656520136
H20 H 0.299021610664324 0.507615882965357 1.063447207072649
H21 H 0.032171222536356 0.325387879693732 0.477597627582285
H22 H -0.020445280616278 0.357661288736335 0.640262652126160
H23 H 0.675547555914742 1.532767480021389 1.121652890373099
H24 H 0.820713536122330 1.742169809870629 1.630924352251635
H25 H 0.552018519870151 1.743948431815833 1.584008845391421
H26 H 0.596820190023756 1.371847514220641 1.031696963613243
H27 H 0.651404136500034 1.587279230313770 1.659583363567734
H28 H 0.700252250527383 1.913696637315030 1.468550609834951
H29 H 0.792009560067662 2.041498225279593 1.575950504443691
H30 H 0.751548680431462 1.394927344730711 1.573969825057720
H31 H 0.695682559142261 1.260404208007944 1.218017631832724
H32 H 0.496504863635944 1.757145539671801 1.383973648626821
H33 H 0.489489341240998 1.618011772379195 1.218242319154053
H34 H 0.743949726969153 1.252673039598994 1.406573818336063
H35 H 0.464563021403454 0.990437282772209 1.203988766768321
H36 H 0.516920097190221 1.520690236863830 1.076867265541533
C14 C 0.511872677427419 1.207735225973460 1.169981681593350
C15 C 0.613071244797937 1.333613461659404 1.197662378908497
C16 C 0.599400009694538 1.447110954959450 1.101401610470708
C17 C 0.617939223358335 1.425532931523320 1.299800235259972
C18 C 0.690446576061256 1.364603082728732 1.401461726178320
C19 C 0.694323388532454 1.444775516234568 1.495690998870260
C20 C 0.625871134537494 1.588387361975171 1.491889855393942
C21 C 0.552257054305521 1.647262507383222 1.389983654530613
C22 C 0.548220582611519 1.567469791629448 1.295426132625212
C23 C 0.636236746850084 1.679007928620517 1.594214958850372
C24 C 0.739652448372746 1.807820072155912 1.630051275189017
C25 C 0.715819547206759 1.954743666836970 1.551262582397535
C26 C 0.761890042160361 1.869862891027254 1.744558438468486
#END

data_DLMAND02_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 5.801023739130496
_cell_length_b 29.090086450247238
_cell_length_c 8.577567601855508
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.572964058807059
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.282018031832961 0.051837188205291 0.337693712468000
C2 C 0.510911982849693 0.068255573806592 0.274013150366997
C3 C 0.526395258045446 0.120181891164571 0.269135182815686
C4 C 0.450464829088703 0.146546288684710 0.394252439710490
C5 C 0.469072243548063 0.194235411708924 0.390927262388854
C6 C 0.566637010365148 0.216075526657254 0.263520948191730
C7 C 0.645349949269809 0.189918568481500 0.139549075756194
C8 C 0.624193698536734 0.142134834570055 0.142126376959570
C9 C 0.776648984968555 0.050653752560395 0.833784480303750
C10 C 1.004544315374137 0.065455934073539 0.764175581684439
C11 C 1.027500520635350 0.117419384282937 0.762732998095260
C12 C 1.119425739449095 0.140586459646670 0.893073031723009
C13 C 1.138285202676265 0.188379679651655 0.891195764433211
C14 C 1.064109233406350 0.213310337682235 0.760142534139759
C15 C 0.971216140114409 0.190171694150416 0.630436978262410
C16 C 0.953488734212333 0.142382407465782 0.631439485938205
O1 O 0.102476252260563 0.067840361944160 0.256787726078046
O2 O 0.269537199041616 0.025977207354415 0.451011384274917
O3 O 0.700839521880066 0.050900322297368 0.367457029731478
O4 O 0.596143372759483 0.067586593227642 0.757185645333206
O5 O 0.767387503216489 0.025216312717353 0.948571172012025
O6 O 1.193569190699641 0.045182821359552 0.848204506419321
H1 H 0.520468775231907 0.054377520886087 0.154569610603507
H2 H 0.377085079239746 0.129839222238290 0.495171884610563
H3 H 0.407612278269780 0.214284653805540 0.488570198079629
H4 H 0.581507895198109 0.253384937490686 0.261200932211976
H5 H 0.723149198059650 0.206449987449044 0.039994809791956
H6 H 0.684474182652424 0.121922635606462 0.044578598497981
H7 H 1.000721030978228 0.052681178612881 0.643116604220889
H8 H 1.176613298771515 0.121238803803318 0.995573606277022
H9 H 1.211920919385208 0.205984168804704 0.992915670386261
H10 H 1.079197368188556 0.250618360055279 0.758998200959699
H11 H 0.913282311388548 0.209174613830730 0.527286462500517
H12 H 0.880868765653858 0.124366949596414 0.530258381763686
H13 H -0.051029050700764 0.057651938676726 0.303125654033247
H14 H 0.659496869600532 0.022826948214320 0.425519259853418
H15 H 0.442969691119781 0.056498237080821 0.801510082169180
H16 H 1.146885588893463 0.020805662545753 0.921138444284022
#END

data_DLMAND03_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x-1/2,y,-z-1/2
7 x,-y-1/2,z-1/2
8 -x-1/2,y-1/2,z
_cell_length_a 9.610659791411432
_cell_length_b 15.673947651826971
_cell_length_c 10.185301210986102
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.260902518261578 0.520925908412565 0.056858547568740
C2 C 0.275847845602654 0.543973171458614 -0.087742443325284
H1 H 0.176812009018482 0.529734839679078 -0.136324742204130
C3 C 0.306754154448857 0.638290451202610 -0.104407709965415
C4 C 0.416511980297767 0.677495108366492 -0.036710338336450
H2 H 0.481333688318303 0.640976944563085 0.030773080948322
C5 C 0.444068083312553 0.763969689650851 -0.055735638324143
H3 H 0.529326607395716 0.794035946689783 -0.002745367662243
C6 C 0.362380217959792 0.811787121860287 -0.141944551548183
H4 H 0.384724962034457 0.879181056371994 -0.156580078126198
C7 C 0.252977141603117 0.773069908926984 -0.209437294101632
H5 H 0.188886466137634 0.809829923687167 -0.276890358583317
C8 C 0.225323685178136 0.686588426768962 -0.190876411068989
H6 H 0.140818989367065 0.656158737963849 -0.244619146147190
O1 O 0.136610928447088 0.538124040289863 0.104662263795175
H7 H 0.134059508705495 0.524355258967133 0.204551914547228
O2 O 0.356243838048457 0.490192360215694 0.123594971010135
O3 O 0.377108620920295 0.489573909557139 -0.148492593913962
H8 H 0.474730844924939 0.504727955218248 -0.122771001704456
#END

data_FEGHAA_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 8.513405027284275
_cell_length_b 5.809872436526875
_cell_length_c 15.114220084345096
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 103.498242478299900
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.679703339972731 0.956910818281445 0.363645625475814
O2 O 0.538170546854289 0.779462754948722 0.454474451469436
O3 O 0.625012453417562 0.364131359952729 0.413376233020000
C1 C 0.624702702126699 0.776613110799530 0.399360920486279
C2 C 0.680259595788941 0.548314176613582 0.366388130307648
C3 C 0.626012349491526 0.522867283463409 0.263829875747876
C4 C 0.726773969927506 0.600304228394333 0.209054336147588
C5 C 0.677689004177048 0.582560324480171 0.114671833106868
C6 C 0.528263829441390 0.485076317149541 0.074283312454305
C7 C 0.428093472673400 0.406215249685474 0.128930489377697
C8 C 0.476154083953323 0.425746705262984 0.223425449255002
O4 O 0.820711118846300 0.927637589031643 0.635540936497174
O5 O 0.968013013020834 0.755733020307092 0.546530901113778
O6 O 0.916854801732766 0.333790529385019 0.604950665985948
C9 C 0.883494123100094 0.748857093704481 0.602509481244728
C10 C 0.838833663851923 0.520090707724064 0.640128562424322
C11 C 0.884466540883420 0.512428270640517 0.742949955749092
C12 C 0.777460930592423 0.419929480191674 0.790788928246154
C13 C 0.821173242993699 0.405066114709778 0.885529450804249
C14 C 0.971837039179628 0.484633604169158 0.933017231614425
C15 C 1.079201069369375 0.577592384110383 0.885393624703005
C16 C 1.036162766485046 0.590340458919226 0.790848745341569
H1 H 0.649013104764609 1.111068761170623 0.388353592757146
H2 H 0.813189381990650 0.551355429229883 0.385714950135016
H3 H 0.555213866375567 0.418926745819903 0.452867335801855
H4 H 0.843726682036007 0.675197682929545 0.240462513625654
H5 H 0.757425834533563 0.643759527965702 0.072921293786163
H6 H 0.490429639444629 0.469704393470285 0.000544605948629
H7 H 0.311570785341791 0.328997408988572 0.098318699033281
H8 H 0.396967785298016 0.365753694736393 0.265661722198498
H9 H 0.856713229831451 1.083125656640158 0.614195439742597
H10 H 0.706683656239549 0.501845335770165 0.616165270383271
H11 H 0.952442827317858 0.379754987281577 0.549715700334839
H12 H 0.659316167077819 0.358609520754040 0.754142309391839
H13 H 0.736611139286850 0.331243817649180 0.921706494920728
H14 H 1.005703442997668 0.474431697897084 1.006962019368687
H15 H 1.197150983964209 0.640301590451042 0.921689047675665
H16 H 1.121652420136062 0.659922167320896 0.754267987784341
#END

data_INACET04_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y+1/2,z+1/2
3 -x,-y,-z
4 -x,y-1/2,-z-1/2
_cell_length_a 17.845289629583423
_cell_length_b 5.163757702575224
_cell_length_c 9.586242156335915
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 106.717604216182295
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.786044883910127 0.222099873161189 0.308702527677024
H1 H 0.809262600764936 0.073301842343257 0.264903144880175
C1 C 0.711169039552347 0.315357631057040 0.252395531984850
H2 H 0.672576519380458 0.231141801926249 0.154187429481061
C2 C 0.698787190436490 0.521199759417438 0.334867158019611
C3 C 0.770555708460330 0.557296645431624 0.448792833251254
C4 C 0.795696143470133 0.734831292703275 0.563763090654371
H3 H 0.756634421400159 0.884653164311057 0.581823585086314
C5 C 0.871979551984601 0.717438574096309 0.654891417782170
H4 H 0.891727898796016 0.854742451197276 0.744112672133984
C6 C 0.924001187750346 0.526264493950125 0.633026506365637
H5 H 0.983347027310982 0.519208019162025 0.705843814104712
C7 C 0.900920830810240 0.348070106688568 0.519867910090203
H6 H 0.941074220578403 0.201267384600752 0.502416553662963
C8 C 0.824271549670745 0.365475926528466 0.428767741440459
C9 C 0.625700669428712 0.677418623404921 0.309167101925799
H7 H 0.590148702979594 0.663937083442671 0.194699867840031
H8 H 0.638054135026568 0.884991762770766 0.329817312279866
C10 C 0.571492452971277 0.596630900110764 0.396883142612600
O1 O 0.578687668436617 0.388949758141692 0.465370980057727
O2 O 0.515432091947584 0.766052449003143 0.392956399463577
H9 H 0.478921788336590 0.698372127028155 0.451381062758463
#END

data_CITRAC11_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 11.331520628486828
_cell_length_b 5.612791761741766
_cell_length_c 12.775552935900640
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 111.630760115004023
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.189923504683404 0.426281973872262 0.380045292281234
O2 O 0.088448065203246 0.313578550617017 0.200577868721022
O3 O 0.189394627400917 0.468616274225681 -0.015659308128756
O4 O 0.062123056801049 0.757801363606547 0.007416915661768
O5 O 0.432234749317548 0.779464588210637 0.043946860561500
O6 O 0.435809018602776 1.174739900473058 0.078103230467572
O7 O 0.351857200006726 0.507041473461364 0.200129617891509
C1 C 0.150512014442725 0.463775672062067 0.270262342952919
C2 C 0.190079481172524 0.705273681319503 0.243043038109807
C3 C 0.259700745749364 0.688774967354798 0.159871284661209
C4 C 0.320643737345014 0.934610570287082 0.158521905305243
C5 C 0.401081083573436 0.954396194522689 0.087897032470874
C6 C 0.165777852354239 0.625906553016647 0.040823447040338
H1 H 0.383179484858321 0.977720099406218 0.245303781743872
H2 H 0.253122482410461 0.787074696068789 0.321533308954773
H3 H 0.105890063929970 0.818916332283650 0.208189791763087
H4 H 0.248486821328656 1.075389894394124 0.132889778696365
H5 H 0.004424229806418 0.715310045501214 -0.072360059637850
H6 H 0.371739792208448 0.442108864400159 0.136946345213134
H7 H 0.489808438845783 1.186507067769111 0.027419440333849
H8 H 0.169277665384906 0.263172083891477 0.400906878363308
#END

data_BEFVAJ_edited_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
_cell_length_a 20.827208076529452
_cell_length_b 7.792651520501710
_cell_length_c 6.365537906456216
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.198967555352837
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.135400799475925 0.254512663996648 0.731480661371822
C1 C 0.304800207295553 0.245871666911811 1.178606214304445
C2 C 0.245546296906103 0.310582831950168 1.243423059759885
C3 C 0.193627887053595 0.314618479198228 1.105670618670094
C4 C 0.201479275234132 0.253544877627525 0.901601277213453
C5 C 0.260582211225920 0.191951303198427 0.832626161842318
C6 C 0.312509331503911 0.188586624959079 0.971869673308113
O1 O 0.351299631308352 0.233717123519034 1.333231672299392
C7 C 0.416487264812669 0.289510378681446 1.292178033478072
C8 C 0.452456985743269 0.159246206875748 1.155082275744491
O2 O 0.490969817921640 0.207324590887000 1.017865977276072
O3 O 0.441482940577212 -0.002446957256731 1.201452809806355
C9 C 0.417542483596786 0.467821733992883 1.195348723424668
C10 C 0.448920109366150 0.285166877491676 1.508435693982610
H1 H 0.240596754173537 0.358672671660007 1.402884798341475
H2 H 0.147885814610626 0.367442443260056 1.155811864645020
H3 H 0.266502171932932 0.145058145127853 0.672982764051960
H4 H 0.357902344246984 0.136903037732900 0.916859420363038
H5 H 0.393472970107939 0.470227799300026 1.042205948565490
H6 H 0.392502580508675 0.556691748062993 1.300277099746026
H7 H 0.466853455806140 0.512036297420757 1.172845679386573
H8 H 0.442649693428148 0.158477131867665 1.579879298596734
H9 H 0.426813507962092 0.382431469661612 1.609381885438714
H10 H 0.500393798996191 0.311835427385896 1.494646994309798
H11 H 0.469348663596479 -0.083311303328650 1.108693255893722
#END

data_CINMAC06_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/a'
_symmetry_Int_Tables_number 14
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 30.946282057050418
_cell_length_b 3.916234914831111
_cell_length_c 6.118668187199322
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.806631836478928
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.463277739580492 -0.857767325553412 0.775207159518496
C2 C 0.436477448940228 -0.743705023874269 0.595307960049905
C3 C 0.393962960241432 -0.818997840289162 0.594866071625100
C4 C 0.362721741386318 -0.728840739237594 0.430426206770215
C5 C 0.374246545885393 -0.568998242708959 0.231455014105737
C6 C 0.342985781252606 -0.496064638009674 0.078760122831603
C7 C 0.299694165997650 -0.580132296895193 0.120211262410794
C8 C 0.287708222019234 -0.736900232230871 0.317108046252019
C9 C 0.318948190339110 -0.809862324305754 0.470549463157689
O1 O 0.504177105548722 -0.758436645075080 0.758295625909035
O2 O 0.448979883950987 -1.034409141510935 0.931705490313059
H1 H 0.521957049559841 -0.850304225335466 0.888613267545561
H2 H 0.452809445552840 -0.596484026783107 0.467461133138389
H3 H 0.381328841786555 -0.963371315189815 0.734844143870705
H4 H 0.407767410615540 -0.504454988966556 0.194688714288601
H5 H 0.352577323825394 -0.373013174368866 -0.074062160353526
H6 H 0.275388672409873 -0.523920510582401 -0.000855072113623
H7 H 0.254125616196840 -0.805471449175947 0.351194470955746
H8 H 0.309806561213817 -0.934604558517215 0.623956541750303
#END

data_CINMAC07_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
_cell_length_a 5.490658685696470
_cell_length_b 17.818379382195722
_cell_length_c 7.753086447893307
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 96.951559330825745
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.264759492997206 0.050286697841086 0.579412985223753
O2 O -0.055603663432448 0.004566243061428 0.705934068791716
C1 C 0.533394901876537 0.118470209833540 1.224330299145951
C2 C 0.664677386171740 0.147230165257804 1.374273712918495
C3 C 0.877935002600375 0.189100711171009 1.364783942142024
C4 C 0.958674089717110 0.202361670815135 1.203531743052457
C5 C 0.828068788305325 0.173464294545381 1.053131557970536
C6 C 0.613139516265456 0.131020120447185 1.060757669553261
C7 C 0.482373896903957 0.101927785252594 0.900475664665353
C8 C 0.266935476440788 0.064410679812536 0.883303552522649
C9 C 0.148094152926626 0.037565361601169 0.716128654039729
H1 H 0.172283796205645 0.026996741332443 0.467338608385422
H2 H 0.369835751089248 0.085078871895304 1.233976439725575
H3 H 0.600100390325326 0.135704607224008 1.498826591522087
H4 H 0.982542067770263 0.210897475701341 1.482405775853002
H5 H 1.125446957387136 0.234450808223990 1.195164983881491
H6 H 0.892882297671790 0.183490831491482 0.927694171779209
H7 H 0.569723078711843 0.111471315059567 0.783293706909604
H8 H 0.169299551844575 0.051560024165632 0.993803397854022
#END

data_CEMJOT02_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.420450114942451
_cell_length_b 15.027440459264932
_cell_length_c 8.252678634859983
_cell_angle_alpha 99.762989589672245
_cell_angle_beta 95.465548856502394
_cell_angle_gamma 101.849030029690766
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.175772607840700 0.532149733098740 0.244311527967678
O2 O 0.010774511449438 0.416668545868207 0.334179141145515
O3 O -0.259694213479309 0.845848492208926 -0.100192431596267
O4 O -0.562322265617636 0.790209447565475 -0.056598885031427
O5 O 0.247162636631526 0.344381871908112 0.424077193135596
O6 O 0.408608463957051 0.454425739351604 0.318300645434941
O7 O 0.692652588524368 0.023519548862404 0.739583285781228
O8 O 0.990613259544105 0.076443258999215 0.677411313788460
C1 C -0.223062575898795 0.643312703673402 0.093216221800082
C2 C -0.178869242413523 0.720656829322727 0.017120928723654
C3 C -0.293069995254746 0.768996687650240 -0.031123815999207
C4 C -0.458560690582282 0.738682055187056 -0.006721392948480
C5 C -0.503578606685863 0.661442703033647 0.066389935848329
C6 C -0.387261583425628 0.614539230056430 0.116926339054584
C7 C -0.095223872062006 0.599078425458987 0.145486994342938
C8 C -0.108795895741171 0.526564337952116 0.224765430326378
C9 C 0.030236714533317 0.488493707755740 0.271508056269667
C10 C -0.094480454321477 0.876977122131537 -0.130752881790836
C11 C -0.733671535342386 0.756409873255735 -0.053161318195305
C12 C 0.643848098378341 0.222491405201938 0.539939250373874
C13 C 0.604230990446508 0.145672212891171 0.618306090710147
C14 C 0.720822385065619 0.097787717305133 0.663137559249187
C15 C 0.883488717000067 0.126668422836066 0.629062390200321
C16 C 0.923567601072764 0.202697860783015 0.552046207916980
C17 C 0.805565961146611 0.250285163543467 0.508407219848387
C18 C 0.515212604747630 0.268399553154166 0.495746651648364
C19 C 0.529143700687053 0.344639431141970 0.426811802327705
C20 C 0.390991069511003 0.384875403542639 0.386065595796251
C21 C 0.530301354821365 -0.006352553975948 0.780097801120890
C22 C 1.153784565483262 0.099488577494855 0.636074097882661
H1 H 0.266145572185396 0.498001531936636 0.276594098888330
H2 H -0.051962851717170 0.743002845992395 -0.001464060461938
H3 H -0.629939801152787 0.637827007545065 0.086137658705584
H4 H -0.425930770773945 0.555566303859512 0.175660155192072
H5 H 0.026845269752594 0.628377526337015 0.118460446179440
H6 H -0.225267797079377 0.492648001286690 0.257184516530584
H7 H -0.094742423521425 0.937990218326019 -0.186292713029037
H8 H -0.058462386033615 0.822999756268555 -0.217616132492211
H9 H -0.009499254484530 0.896091665551041 -0.014215740533005
H10 H -0.793370250111458 0.806189783608341 -0.102192903571687
H11 H -0.759245219878361 0.754246350930309 0.074390470447450
H12 H -0.778912743174456 0.687683846846161 -0.132851366081402
H13 H 0.156716096869368 0.377007735841086 0.386994632870475
H14 H 0.479612050050140 0.124141264390931 0.644409573642846
H15 H 1.048539653928579 0.226575758340876 0.528379986202097
H16 H 0.841834812957360 0.309900204574127 0.450713070684667
H17 H 0.393577244315758 0.237564850739036 0.521566650346308
H18 H 0.645689888668048 0.380749490692210 0.398069798346093
H19 H 0.440447241737584 -0.027219982108139 0.667198109581158
H20 H 0.534176019662394 -0.066647625377021 0.836614717939782
H21 H 0.498299875931000 0.048972033036562 0.867299884392444
H22 H 1.217174402431813 0.051267656113902 0.685666650955327
H23 H 1.214967363824865 0.170969554971650 0.695392551991119
H24 H 1.152964669156318 0.089221833260966 0.501066820431645
#END

data_GASVOL_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
_cell_length_a 4.574750355847551
_cell_length_b 16.715617405771106
_cell_length_c 11.985413479987278
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.328319637169585
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.855171459933239 0.099675388864805 -0.018347607503798
O2 O 0.769368629759380 -0.003584977569781 0.098895661699289
O3 O -0.267117860565555 0.322437522916645 0.308432621168208
O4 O -0.468855619268876 0.241854525474515 0.485514068282758
C1 C 0.147056801806399 0.132273019336126 0.280900119442155
C2 C 0.051524405292638 0.210901848716248 0.257480406671841
C3 C -0.154285130732286 0.247758714785421 0.324544298265639
C4 C -0.268981718515182 0.207166636960346 0.418441108132497
C5 C -0.174746578992265 0.129507383796065 0.441843620799624
C6 C 0.029588218065713 0.092563007792953 0.373876620001116
C7 C 0.358192409398507 0.090736566581029 0.213370846366951
C8 C 0.504330851337901 0.117714990198240 0.122715275635543
C9 C 0.716117432049721 0.066581501845175 0.068032187703014
C10 C -0.156291461640228 0.367652010183164 0.216287925367017
H1 H 1.006748735789780 0.059112796688741 -0.049917626229303
H2 H -0.515676716528589 0.297496912449510 0.462749572361737
H3 H 0.134208090286989 0.241928415509216 0.184545854713714
H4 H -0.267648495272463 0.098853493524887 0.513488083751276
H5 H 0.101539826706057 0.031848595958776 0.392511873824779
H6 H 0.407679327444679 0.029600406224591 0.239316481805748
H7 H 0.474641961446225 0.177480091163799 0.088687893293599
H8 H -0.202260858610117 0.337332165547745 0.136838412539152
H9 H -0.266517795391508 0.425505012664450 0.220417150157200
H10 H 0.080905908895061 0.376598777604719 0.225930933362958
#END

data_GOGPEY_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 6.430461858528810
_cell_length_b 7.144164506386312
_cell_length_c 8.635697413571975
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 100.666191005820565
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.649207335791080 0.549797495010292 0.087982470455442
C2 C 0.796776401042463 0.701516779952915 0.167737993175631
H1 H 0.734643102182271 0.833134370382855 0.111813589631008
C3 C 1.022104578301120 0.669961506330327 0.138720234733309
H2 H 1.086388352090685 0.535259921696098 0.185358526538604
H3 H 1.126298278680911 0.781079176663983 0.196024113251059
H4 H 1.025496433737686 0.673828364501250 0.012352082857745
C4 C 0.776414152099041 0.711629622530544 0.340693280380592
C5 C 0.926565567652790 0.633706347351248 0.461444263742125
H5 H 1.066918919476361 0.564878409171639 0.435211736336367
C6 C 0.898366781558804 0.644697993146998 0.617593959925681
H6 H 1.019070423152162 0.586994585906896 0.710359169376835
C7 C 0.718985419973244 0.730639545956751 0.654586655719924
H7 H 0.696159848158751 0.737086992143451 0.776255088563744
C8 C 0.568269354462243 0.808898265487689 0.534902365167857
H8 H 0.428003941066969 0.876893094006359 0.562366721167672
C9 C 0.598414391154235 0.800376863164098 0.379375306521907
H9 H 0.483146844868558 0.864972729007986 0.286405685725636
O1 O 0.708247099586971 0.378291223313657 0.131882872570711
H10 H 0.610938923771930 0.276388163009075 0.074268231651720
O2 O 0.485930084423434 0.582888551265885 -0.010627317614918
#END

data_ROLFII_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x-1/2,y,-z-1/2
7 x,-y-1/2,z-1/2
8 -x-1/2,y-1/2,z
_cell_length_a 9.093372740241678
_cell_length_b 7.117016675537543
_cell_length_c 27.406412411546974
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.474259887734586 0.201279612312196 0.543847682491690
C2 C 0.451201559408565 0.363684977602259 0.578780107059955
H1 H 0.341757107526264 0.421805456400918 0.571083922921026
C3 C 0.567506174834568 0.517815996244641 0.570885236250372
H2 H 0.675475542704115 0.463989523474286 0.582098253441631
H3 H 0.577219926803837 0.545576522460778 0.531624326784371
C4 C 0.530377689899806 0.699191214873654 0.597692000954388
H4 H 0.423522448991342 0.754243027880745 0.585772709676763
H5 H 0.613451305878921 0.807045211574481 0.590241097918861
H6 H 0.524973137230186 0.678805578957119 0.637361918274178
C5 C 0.450150117576758 0.288180456694460 0.630757806801730
C6 C 0.567254947038131 0.179022895854141 0.648158245990862
H7 H 0.659489575959547 0.147451179026114 0.624169672046656
C7 C 0.565809038147348 0.108506646372171 0.695597894202681
H8 H 0.656297901985201 0.021013485826751 0.708274520982969
C8 C 0.448064227623982 0.148255672036434 0.726664114856841
H9 H 0.447532047423082 0.092776627810887 0.763725092643549
C9 C 0.331875103104771 0.258548053789424 0.709770384631626
H10 H 0.238928318506763 0.289907766441871 0.733446668093686
C10 C 0.332668307029566 0.327505138107208 0.662095672244402
H11 H 0.241233257537879 0.412973229446166 0.649190340330828
O1 O 0.353103552483920 0.109080756649643 0.532458997846913
O2 O 0.598303057493200 0.159260307200499 0.527946512528314
H12 H 0.376055573391464 0.001198927554415 0.508132265583271
#END

data_SIKLIH04_edited_opt
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/2,y+1/2,-z+1/2
3 -x,y,z+1/2
4 x+1/2,-y+1/2,z
5 -x,-y,-z
6 -x-1/2,-y-1/2,z-1/2
7 x,-y,-z-1/2
8 -x-1/2,y-1/2,-z
_cell_length_a 7.021812694787529
_cell_length_b 17.354430813674210
_cell_length_c 22.111469537253942
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.137993254189704 -0.028917334316473 0.368005829746556
C2 C 0.098138582954687 -0.108739984922655 0.368160199315196
C3 C 0.224370957447835 -0.163298470811316 0.345406096602441
H1 H 0.186921833894256 -0.224012175976356 0.347216626899759
C4 C 0.395509971136308 -0.139112185075096 0.319968867288088
H2 H 0.492835016821813 -0.180844625457896 0.300219932176800
C5 C 0.442045810250562 -0.061154982669121 0.319415376081654
H3 H 0.577471914245011 -0.041618813209010 0.301143526841550
C6 C 0.317114986781345 -0.007320408314747 0.344038023351272
C7 C -0.064048490890607 0.088379626265796 0.365247281430266
C8 C -0.054774916584500 0.098183484900499 0.302344836279441
H4 H 0.017165576155850 0.055030067421030 0.274896359581690
C9 C -0.137429619391630 0.162135295443679 0.274973210248172
H5 H -0.129373605991213 0.168028866889762 0.226031914648099
C10 C -0.229697273043780 0.217899436068497 0.309599121705140
H6 H -0.293072472822008 0.268409965854655 0.288658103246198
C11 C -0.238926783073031 0.208584186357627 0.372119685422602
H7 H -0.310112962680201 0.252048123671526 0.399554677279676
C12 C -0.157304582481433 0.144873861027061 0.400633455429054
C13 C -0.168899446986228 0.137076155317263 0.468833843532900
H8 H -0.030957708435006 0.117738937970904 0.486764686493311
H9 H -0.206071138869504 0.192506557900935 0.489282297971313
C14 C -0.315868643150904 0.077629355729595 0.486095645716159
Cl1 Cl 0.389350947478117 0.087780009024228 0.347764659558553
Cl2 Cl -0.119812049301508 -0.139909431158875 0.397056971192355
N1 N 0.012710964078250 0.023379907225191 0.394057235210327
O1 O -0.281067126881144 0.007171767585640 0.480640552028251
O2 O -0.480320063369964 0.104464628272817 0.504937479224028
H10 H -0.073006863772093 0.001543874386724 0.427446765529417
H11 H 0.425905667188640 0.059332350571991 0.511149098519519
#END

data_SIKLIH07_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/2,y+1/2,z
3 -x,y,-z+1/2
4 -x+1/2,y+1/2,-z+1/2
5 -x,-y,-z
6 -x-1/2,-y-1/2,-z
7 x,-y,z-1/2
8 x-1/2,-y-1/2,z-1/2
_cell_length_a 20.130749545067705
_cell_length_b 6.905410269148869
_cell_length_c 20.024196308251202
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 110.691790318926550
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.144490132750721 0.175571548936189 0.313486004590330
Cl2 Cl 0.049175106325307 -0.355263658792423 0.458670542661979
O1 O 0.315076066314712 -0.681184992395890 0.462690182833474
O2 O 0.219747424755300 -0.533111106331528 0.474834191971644
N1 N 0.144945764454574 -0.214549024198053 0.384365073204746
H1 H 0.300498622304588 -0.794116565707966 0.488813452576731
H2 H 0.293983559670075 -0.506814878715302 0.287987074677415
H3 H 0.086193287285976 -0.347514012803683 0.144991556481044
H4 H -0.066187961769742 0.261355004936932 0.373290496276955
H5 H 0.058099106175463 -0.210950602290631 0.246094908018161
H6 H -0.051566216575809 -0.055848735181664 0.438124666705575
H7 H 0.280940072315856 -0.234058212445436 0.438868379911809
H8 H 0.204715790603463 -0.495217131791117 0.165469642879584
H9 H 0.021971311435740 0.357937169838804 0.318500752315623
H10 H 0.336267241825482 -0.382593084409901 0.406950317230409
H11 H 0.157723858181569 -0.312741292664177 0.425259757473193
C1 C 0.159943927492833 -0.283225548433156 0.324892570970906
C2 C 0.227277415803522 -0.365447031357874 0.336375866884506
C3 C 0.242011137217495 -0.443086755964823 0.278764554447384
C4 C 0.191792877340471 -0.437297276159241 0.209871666896116
C5 C 0.125790867820621 -0.353010455430190 0.198539139941138
C6 C 0.109833035912927 -0.276289186495155 0.255383804376212
C7 C 0.089451207246213 -0.089681285321828 0.380297990735334
C8 C 0.081546810200835 0.094571043903226 0.347529002424431
C9 C 0.025868046520757 0.217947815629767 0.344438208283458
C10 C -0.022755054193847 0.164245623381165 0.376118618683526
C11 C -0.014940317453938 -0.011716342076984 0.412003869816319
C12 C 0.040294895022358 -0.135154467619401 0.413716512906634
C13 C 0.283510603107965 -0.368519553292870 0.410451109378171
C14 C 0.270785792811159 -0.535458393852216 0.452819901620897
#END

data_SIKLIH08_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 8.393741698318010
_cell_length_b 10.679787009506223
_cell_length_c 14.805868911375079
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.105585560707169
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.867238493754282 0.893747372446005 0.066395662370525
Cl2 Cl 0.287504142637067 0.847868735591944 0.214620437869591
O1 O 0.534830129340236 1.009378697785622 0.391789860703434
N1 N 0.637988086263610 0.898081229326725 0.219781856928044
O2 O 0.710005328730429 1.008682540951275 0.511753958273926
H1 H 0.382651162955454 0.789389563405944 -0.104434443872820
H2 H 0.210523939125897 0.805097267068945 0.029925967886021
H3 H 0.607843840584216 1.001425933205850 0.549185055583800
H4 H 0.945657280775633 0.546123668268225 0.263536991103916
H5 H 0.675036486899614 0.826461015378103 -0.085160680682467
H6 H 0.782834193834335 1.079668797784991 0.306532241727251
H7 H 0.725198666707447 0.662276615394588 0.185568690641507
H8 H 1.110993750748305 0.648425144123526 0.384210369827532
H9 H 1.049763900951633 0.867862758181058 0.429891350456240
H10 H 0.562033980144290 0.940928197133424 0.262446353091562
H11 H 0.917493319650971 1.060635217107543 0.401891194896438
C1 C 0.763079503606728 0.831087681621460 0.263231011851293
C2 C 0.854000939499697 0.888583615306874 0.333883099766584
C3 C 0.978779581449398 0.821989214709994 0.376441585258165
C4 C 1.014401173863381 0.700079041040168 0.350541662596642
C5 C 0.922410850343186 0.642838046419841 0.281956941786371
C6 C 0.798232913509601 0.707616135891959 0.238355479641543
C7 C 0.572935923991888 0.865621800793823 0.135134150015686
C8 C 0.407959963189160 0.844416922617674 0.121461888270246
C9 C 0.338733327878807 0.819138214029188 0.036620637075202
C10 C 0.434964520715627 0.810657457876380 -0.037855125982385
C11 C 0.598664901504768 0.830166106921103 -0.027431033676616
C12 C 0.665484040028545 0.859008077787847 0.057474267595055
C13 C 0.814968110419455 1.019947598530774 0.364662337049216
C14 C 0.674310122015297 1.013999147431198 0.424708256023075
#END

data_BENZAC01_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 5.440947762863692
_cell_length_b 5.043279917492046
_cell_length_c 21.828716231798293
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 98.220256667141797
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.211675207307798 0.235696790863614 0.011336784096510
O2 O -0.097933776826153 0.136669070372165 0.066486428104869
C1 C 0.098437024705188 0.274519023138322 0.056523800843320
C2 C 0.178665120576797 0.481765292431714 0.103153000757701
C3 C 0.386011073686851 0.638642509976495 0.096672404344298
C4 C 0.463509920595773 0.833048574249951 0.140583891559243
C5 C 0.335442421171699 0.870927583120222 0.190992688005822
C6 C 0.128279581300448 0.715098365254403 0.197343388294468
C7 C 0.049708449779752 0.521260909354852 0.153581116211025
H1 H 0.484308022328736 0.607640564603658 0.057199692632098
H2 H 0.623301278771189 0.955807719827793 0.135056456389996
H3 H 0.396904418426031 1.023086737991931 0.225212565000770
H4 H 0.026745122568609 0.746186774273697 0.236243905898075
H5 H -0.112832613527523 0.400655939722682 0.157556272270421
H6 H -0.139838699200153 -0.010888820663592 0.033267383669938
#END

data_PFBZAD01_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
_cell_length_a 26.522092096359987
_cell_length_b 6.352210799182309
_cell_length_c 3.775295311361545
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 96.103187106769767
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
F1 F 0.214281622629328 0.726773560268539 0.594251311203146
O1 O 0.062130333355907 0.012509487862655 -0.011905736692438
O2 O 0.009377159767745 0.239181995491813 0.227011842780411
C1 C 0.096572438310433 0.324023053605496 0.271584775078538
C2 C 0.146709601427543 0.264093330369699 0.236179610991582
C3 C 0.186639902617032 0.398859810292924 0.345027316221074
C4 C 0.175126077237567 0.592834939664615 0.486738244483703
C5 C 0.126092197433451 0.657937129920461 0.525853682239263
C6 C 0.086596534160278 0.520828463356153 0.417466252954453
C7 C 0.054715333366576 0.179537177186918 0.151334525833786
H1 H 0.154068130186290 0.111430380241531 0.121830581548245
H2 H 0.225791359660866 0.355951696352972 0.321054005920591
H3 H 0.118986858107974 0.810560879576670 0.641092209194920
H4 H 0.047734662190844 0.566593407719520 0.444661842541410
H5 H -0.018482602512647 0.131936396817914 0.131150946266354
#END

data_SALIAC16_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 4.907583401044374
_cell_length_b 11.129420578430510
_cell_length_c 11.537681124126866
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.383999298517594
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.849056067551210 0.136519238881372 -0.051086805495619
O2 O 0.398372335211340 0.068208282826071 0.248655101845598
O3 O 0.768644531906547 0.013646563409565 0.100551836919952
C1 C 0.506759668295469 0.192270537654801 0.081780445204846
C2 C 0.156229311733658 0.249351953502483 0.219891207893150
C3 C 0.452232285034028 0.298140215310128 0.018998826057256
C4 C 0.356166644757303 0.167871102735344 0.183841548784668
C5 C 0.254992509326912 0.378134430451207 0.055611813270733
C6 C 0.106819621574862 0.353238318016168 0.156436723476718
C7 C 0.716912379921586 0.108888808807794 0.044122314167039
H1 H 0.567641751945617 0.316138731729237 -0.059175903658080
H2 H 0.043028855631173 0.229640369646207 0.298343394695023
H3 H 0.217192262158848 0.459654264039020 0.006163187459619
H4 H -0.049270916518269 0.415743938849482 0.185735238115499
H5 H 0.547262348005956 0.022085439330207 0.209943165877930
H6 H 0.998506921751860 0.074253449529182 -0.068309564979495
#END

data_BIDLOP_edited_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 5.532306123911065
_cell_length_b 4.780957377962878
_cell_length_c 24.152919564806623
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 106.523844452393462
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.292102400198488 0.247687657399725 0.011193755430299
O2 O 0.686423555580646 0.377422949440609 0.061717080288709
O3 O 0.879189367469571 -0.251891527566108 0.238530057906183
C1 C 0.480096018275139 0.017569125568351 0.099528924501760
C2 C 0.689255013710910 -0.017175081553029 0.147819479239071
C3 C 0.678689828231436 -0.213143013609064 0.189675098194782
C4 C 0.463300927791760 -0.377214241229767 0.183290993827642
C5 C 0.256537027667823 -0.341857572804152 0.134898536656974
C6 C 0.262634047985818 -0.143874103556950 0.092952510996984
C7 C 0.494417061582299 0.229203664285572 0.055836008530683
H1 H 0.309636354617605 0.405123439995328 -0.017394277002579
H2 H 0.857910845606118 0.107344423820205 0.151886418764900
H3 H 0.985564868101868 -0.079483356936932 0.245865744498376
H4 H 0.459393556959465 -0.530907775993548 0.216243705628570
H5 H 0.088731322529285 -0.469807312832774 0.129499434344729
H6 H 0.101532921117104 -0.114348367184308 0.055329436966237
#END

data_BIDLOP01_edited_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 19.731077655057579
_cell_length_b 3.744307530275189
_cell_length_c 8.260641514593953
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.123853083990608 0.604389142629663 -0.097057803738428
O2 O 0.033955034576124 0.885532722730295 0.009345659241903
O3 O 0.072037730901667 0.758588557655038 0.617139253850823
C1 C 0.117827822198565 0.641114276273491 0.188953362062580
C2 C 0.080037826165468 0.728997536791718 0.326327654296057
C3 C 0.107039861109492 0.667989770935688 0.479703438010708
C4 C 0.171267186076688 0.513636470769288 0.495915615653490
C5 C 0.208544756626968 0.426104086344519 0.358134257080104
C6 C 0.182352100576787 0.488153293118564 0.204175241693944
C7 C 0.087961781687817 0.721184369376925 0.028919973608105
H1 H 0.100253076224580 0.672997564172297 -0.201410490503640
H2 H 0.030178634979384 0.848544583019097 0.314183804505429
H3 H 0.191678436424191 0.461724335370282 0.616119783570525
H4 H 0.258621951643346 0.307993664506765 0.371833885829435
H5 H 0.211265766374286 0.418666057209234 0.096778198102258
H6 H 0.529550596009752 0.606521737902614 0.590168166736706
#END

data_JOZZIH_edited_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/a'
_symmetry_Int_Tables_number 14
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 21.766628495910112
_cell_length_b 4.852060172494269
_cell_length_c 5.758219003671701
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.496638136062018
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.944428822342165 0.052824273005751 0.242242580962486
C2 C 0.899482977860683 0.092950105336021 0.426262568640116
C3 C 0.909209313597148 0.300389785516624 0.593023218683443
C4 C 0.868215629987176 0.336550346040218 0.771083532308483
C5 C 0.816847083329137 0.164948658785302 0.782541564225019
C6 C 0.805927528200305 -0.040118509798891 0.615682009971610
C7 C 0.847454535184868 -0.076013389299302 0.439370392615330
O1 O 0.989715156921309 0.209037661224389 0.221515639217965
O2 O 0.933405005235839 -0.159199366645986 0.103057875504145
O3 O 0.777143097314885 0.204004083966051 0.961893160721734
H2 H 0.966130475663054 -0.172412896202187 -0.024970534741035
H3 H 0.949604556274672 0.431667220935350 0.584519177187349
H4 H 0.876227256222836 0.493586512230803 0.903298020945582
H5 H 0.752969085619762 0.032103124505326 0.985631368931248
H6 H 0.765296144121732 -0.170211404442397 0.624728297989340
H7 H 0.839910361878404 -0.237246090017020 0.310859012392033
#END

data_ZZZKWI01_edited_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 10.264515514571471
_cell_length_b 8.254733904008530
_cell_length_c 16.491776442984420
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.582940663474659
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.707447340270018 0.523378504541696 0.014287421634410
H1 H 0.771550122499711 0.593446146970868 -0.018128914491447
O2 O 0.867087169876769 0.536900360170002 0.113067721973152
O3 O 1.014884463042719 0.710930288308710 0.027512481253861
H2 H 0.952544355511645 0.639378121639210 0.059963491270806
O4 O 0.851875993270323 0.703377395771337 -0.069501229409210
C1 C 0.756197755312921 0.491305547866664 0.087979742337004
C2 C 0.669885742004014 0.397510551021690 0.139927667692166
C3 C 0.717116158832052 0.351446569173572 0.217584166740258
H3 H 0.815833474900582 0.385577586218743 0.237376989241506
C4 C 0.641072383156617 0.259761758938806 0.268464420490781
C5 C 0.514819126537125 0.216557263261550 0.240027667250518
H4 H 0.454560517368347 0.142641333794420 0.278301757862970
C6 C 0.465813941316598 0.264620505513097 0.163472795185633
H5 H 0.366823100259107 0.231733617671947 0.143121362500585
C7 C 0.543184331152980 0.354560929739123 0.112756564865672
H6 H 0.505684158409153 0.391925765405747 0.053000820115250
C8 C 0.694633290871181 0.204882935900846 0.350090521963217
H7 H 0.715124508350242 0.074328013882237 0.349587098115431
H8 H 0.625163022214156 0.224947426702366 0.397724596973048
H9 H 0.786192951483644 0.266525243594096 0.367379874306153
C9 C 0.961582233850463 0.752854628238982 -0.043733353935940
C10 C 1.040789765603749 0.863348595632015 -0.092011042688544
C11 C 1.159067826724229 0.925583557869372 -0.059676643866462
H10 H 1.191849178014834 0.891965578757072 0.001696479156162
C12 C 1.234774794153796 1.029546732070981 -0.104985368888322
C13 C 1.189040070093960 1.070619487098887 -0.183664819733268
H11 H 1.247048586873289 1.151309470358750 -0.219924251587424
C14 C 1.071747640691149 1.008771896611058 -0.216634977308281
H12 H 1.038703364629284 1.040061847815637 -0.278299731701170
C15 C 0.997159467777303 0.905255214031880 -0.170972371589248
H13 H 0.905657424867034 0.855859992577063 -0.195895823678500
C16 C 1.363654524644665 1.090975098096842 -0.070799984699816
H17? H 1.363910661882609 1.102090604692052 -0.004582959447066
H18? H 1.387851387820038 1.209329475882360 -0.096083319407692
H19? H 1.442228071860998 1.007081610318103 -0.085580700909900
#END

data_PTOLIC_edited_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.788406953334036
_cell_length_b 7.772901016943378
_cell_length_c 7.396513504515142
_cell_angle_alpha 122.478374677893825
_cell_angle_beta 118.133593831214171
_cell_angle_gamma 93.011475762748120
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.361062875100066 0.174551072610184 0.003195467007189
C2 C 0.544619890725401 0.306602572242164 0.241652869400711
C3 C 0.694274366512038 0.384244427887046 0.247925567021740
C4 C 0.665306958957007 0.333816217872943 0.018435739661326
C5 C 0.480963238964311 0.203269612573956 -0.218719346760251
C6 C 0.330406100587579 0.123476504893421 -0.227438976310920
C7 C 0.204063522524448 0.094608534550556 0.000882215994559
C8 C 0.828721794982169 0.417726958872509 0.027736810316853
H1 H 0.567320850481230 0.347738625131693 0.420489053616495
H2 H 0.836073779178644 0.488305639356341 0.434536900267251
H3 H 0.454577406765434 0.167090919377270 -0.397511867905560
H4 H 0.187873233631375 0.024375613201739 -0.411776266259370
H5 H 0.780227821438695 0.410682128587107 -0.143335635841674
H6 H 0.910325958140018 0.314789942976199 0.023096948911029
H7 H 0.925952641250070 0.590554185883338 0.211066804115315
O1 O 0.228044826572595 0.147852081938855 0.208071458502017
O2 O 0.035866781518289 -0.035594804150476 -0.234025533451513
H8 H -0.066738188987935 -0.078757037181026 -0.215740958491769
#END

data_MNBZAC_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 13.026335635933732
_cell_length_b 10.605864212570255
_cell_length_c 10.348862850491356
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.333347812301994
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.233987795242590 0.160901347610644 0.300039970256026
C2 C -0.413590130250167 0.126142965067518 -0.217921845794234
C3 C 0.166474305550195 0.060461811464720 0.277695814162293
C4 C -0.345490837767279 0.227215278542423 -0.204302109522149
C5 C 0.086127999942872 0.077394560580468 0.188923263911891
C6 C -0.274522345124030 0.225888092694823 -0.102275146305038
C7 C 0.070051893375163 0.190205535092991 0.122263898522871
C8 C -0.269344185034670 0.127837536053031 -0.012609949684695
C9 C 0.138980152729849 0.288662930815696 0.143809330289280
C10 C -0.337906029931745 0.027838095236114 -0.027096071921001
C11 C 0.220440303419832 0.274561245763511 0.232095961798531
C12 C -0.409710562084716 0.026196395601314 -0.129207155373692
C13 C 0.318302265740790 0.144854935413832 0.396956430304861
C14 C -0.487626440508247 0.128373257618602 -0.328774589977073
H1 H 0.175721204194971 -0.028143688757298 0.329421108065317
H2 H -0.348142170744215 0.305061795183010 -0.272286781336089
H3 H 0.005165906291744 0.200437041270314 0.055296958705280
H4 H -0.211824228526592 0.129450215518639 0.065136415014347
H5 H 0.128341885531724 0.378101003539053 0.093900640663921
H6 H -0.334701691972387 -0.050235801110899 0.040926311936269
H7 H 0.272798110856977 0.352767619428676 0.249765565592680
H8 H -0.462456196302569 -0.052777874763596 -0.140769581427394
H9 H 0.436141669804655 0.226060127668286 0.480827513504403
H10 H -0.597394762267419 0.038555228870355 -0.419647636048272
N1 N 0.017063552983708 -0.029006112776277 0.162423721464172
N2 N -0.201693727087637 0.331074519298597 -0.089946370106070
O1 O 0.382900586492481 0.240655805630255 0.405823413878617
O2 O -0.548763489985065 0.029478778634566 -0.339385993396557
O3 O 0.326688031992407 0.047787164787952 0.464839809230993
O4 O -0.489982235211833 0.219039571410114 -0.405816727585108
O5 O 0.049120972494424 -0.136752378450082 0.187747167060953
O6 O -0.202466755300481 0.412089221127314 -0.176455079189295
O7 O -0.069179049357316 -0.006320912470336 0.114263615327467
O8 O -0.143140498335589 0.333347989180630 0.006440330139118
#END

data_MNBZAC01_edited_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
_cell_length_a 7.707512363433288
_cell_length_b 11.217893316747540
_cell_length_c 16.595351084149087
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.028322351639630
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.473476023091262 0.248320432392367 0.452236490444892
C2 C 0.250908295128331 0.489885900487578 0.324312919873889
C3 C -0.518142141078982 0.134901728441037 0.422549651546778
C4 C 0.359396120153439 0.410328281145657 0.287641279082507
C5 C -0.673029444852216 0.084656396231880 0.443306606868939
C6 C 0.511696197328017 0.453359102325040 0.259429791641459
C7 C -0.782526521311756 0.141879131234044 0.493523286845789
C8 C 0.559197499273692 0.573224577383937 0.265968917412279
C9 C -0.736119034484667 0.254944274947203 0.522625663369500
C10 C 0.448954405658846 0.651792709695567 0.301634616866561
C11 C -0.583857351392499 0.308854509830559 0.501266936505222
C12 C 0.295357738778445 0.610890717156006 0.330979115678907
C13 C -0.309097548949057 0.304503952311173 0.430947260261896
C14 C 0.092657506811751 0.439910811869282 0.356185819001654
H1 H -0.435274560500687 0.086818695670452 0.384006895533463
H2 H 0.325555566473298 0.316658355455443 0.282066370469956
H3 H -0.901182275499942 0.098591925326025 0.508924081802583
H4 H 0.680515010776994 0.603758047134548 0.244270068671982
H5 H -0.819464997176290 0.300525832222704 0.562369794036312
H6 H 0.484235574293861 0.745281249024844 0.307347180301223
H7 H -0.549371683541287 0.398074951840936 0.522688662987900
H8 H 0.210141781803883 0.672718087933302 0.359098247149128
N1 N -0.720182655643693 -0.033970385152117 0.411403645996994
N2 N 0.628359638888630 0.368741905072489 0.223523733513821
O1 O -0.275401751005830 0.411790254062117 0.445461527420559
O2 O -0.004454836054812 0.515169625132589 0.393605352780356
O3 O -0.205700392339490 0.231943378946684 0.395285559734184
O4 O 0.058949187542638 0.331517815172803 0.348023317112742
O5 O -0.616583414727606 -0.084714909638871 0.369667916563168
O6 O 0.584233808357285 0.262130982116314 0.219182683279562
O7 O -0.861264566106929 -0.078117308837778 0.427411797576830
O8 O 0.766280118506564 0.407780155092895 0.200252221290742
H9 H -0.109587007314161 0.471401237139525 0.414548271150265
H10 H -0.095533099258541 0.276528484770694 0.378054487564082
#END

data_NBZOAC02_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 5.381546993392407
_cell_length_b 5.173298539599136
_cell_length_c 24.812155487320720
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 96.946720613976936
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.630600107503004 -0.662860220737637 0.303925834790990
O2 O -0.285850454278701 -0.633058258284906 0.265386283744531
O3 O -0.207700021211348 0.267699671910689 0.491011326701571
O4 O 0.102945869262017 0.365952700302337 0.440902298103016
N1 N -0.423172754250410 -0.565342471084314 0.299447778874470
C1 C -0.335093669940919 -0.357948258193953 0.337541276966237
C2 C -0.461905826873126 -0.321299485518069 0.382703758425208
C3 C -0.379564691338669 -0.129009595068815 0.419507778989099
C4 C -0.174008500824839 0.025025970202898 0.410516679048582
C5 C -0.050521166938071 -0.014296512442758 0.364494221411886
C6 C -0.130312564782186 -0.208547908710207 0.327580403755870
C7 C -0.093583897998737 0.229766281169296 0.450699098819715
H1 H -0.620468238767659 -0.443534319173324 0.388437834033472
H2 H -0.474048325975772 -0.097002798624385 0.455252963554221
H3 H 0.106144247946099 0.107923605717578 0.357147778756389
H4 H -0.038505183003366 -0.242161446983574 0.291582451850517
H5 H 0.141148891217453 0.510387756667601 0.469845335080530
#END

data_NBZOAC04_opt
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,y+1/2,z+1/2
3 -x+1/2,y,-z
4 -x+1/2,y+1/2,-z+1/2
5 -x,-y,-z
6 -x,-y-1/2,-z-1/2
7 x-1/2,-y,z
8 x-1/2,-y-1/2,z-1/2
_cell_length_a 13.043742326963528
_cell_length_b 5.012756300329870
_cell_length_c 20.875811837363084
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 97.910674914663886
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.548026159994968 0.240104880681395 0.048334425936334
O2 O 0.380039021554710 0.145785660835968 0.013503781298970
O3 O 0.384229839859793 1.178360464855075 0.254883812866899
O4 O 0.228809663535225 1.170406973127365 0.199151358013474
N1 N 0.319814694983948 1.092423842693102 0.210425977281229
C1 C 0.417224465436417 0.495450201359619 0.089516822777679
C2 C 0.491023319127259 0.647093516927252 0.129082907599053
C3 C 0.459746094566471 0.842712695685966 0.169319104235934
C4 C 0.353885398816938 0.885352225877737 0.168292310489140
C5 C 0.278946485522770 0.740420125422104 0.128867124566126
C6 C 0.311153175215219 0.542697757738598 0.089503935222205
C7 C 0.453679033479561 0.283048111944027 0.048554671792159
H1 H 0.411315264526655 -0.006213213938822 -0.011190622782027
H2 H 0.572947769561713 0.610128604525796 0.128664929428970
H3 H 0.515741220270664 0.961794447032653 0.200426922857926
H4 H 0.197437883793496 0.780538248748808 0.129870625262221
H5 H 0.254244773117015 0.422844771710759 0.059233856424448
#END

data_CUKCAM01_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 10.100632462188020
_cell_length_b 8.750861377961343
_cell_length_c 9.471187203972208
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 97.169966351857596
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.466335527096647 0.831136901918876 -0.071754078972884
O2 O 0.396404904162684 0.935627685249489 0.125431270883510
O3 O 0.186889534805825 0.187266768900932 -0.076091479362144
O4 O 0.345671511445882 0.295823730997170 -0.179336850271017
O5 O -0.044110248481702 0.486106146695246 0.253311959482099
O6 O 0.075197183902036 0.664065263382553 0.373564450148762
N1 N 0.262893170760035 0.295275655837348 -0.093060731831397
N2 N 0.054405828475829 0.571193958155260 0.274567938732010
C1 C 0.321739834277191 0.688063577413830 0.057730227072868
C2 C 0.332837844350793 0.557760292049339 -0.024990755070935
C3 C 0.252952717217515 0.432215400146046 -0.004828336670747
C4 C 0.160217959830134 0.432219866027480 0.092015118994986
C5 C 0.152922616541870 0.563798100488640 0.172779348948416
C6 C 0.232306445780186 0.691144492065609 0.158860840917530
C7 C 0.401897489915987 0.825626630520577 0.032297843958153
H1 H 0.452362188324808 1.029816420491029 0.101700543582886
H2 H 0.399946197959358 0.555740702093334 -0.106182587992074
H3 H 0.096373102389797 0.333936446107969 0.103034098193857
H4 H 0.220678762597826 0.792930693822724 0.221453568179528
#END

data_CUKCAM10_opt
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,y+1/2,z+1/2
3 -x+1/2,y,-z
4 -x+1/2,y+1/2,-z+1/2
5 -x,-y,-z
6 -x,-y-1/2,-z-1/2
7 x-1/2,-y,z
8 x-1/2,-y-1/2,z-1/2
_cell_length_a 9.795623232398839
_cell_length_b 8.681627372777429
_cell_length_c 20.645898523451411
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 110.330201335383805
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.052742723350103 -0.083091870211149 0.269712456590842
O2 O 0.175473470258417 -0.182913533654608 0.302458817114702
O3 O -0.100775694277722 0.456254266515101 0.328156818904275
O4 O 0.088164517851377 0.582243289460799 0.397221175060052
O5 O 0.578392239011463 0.096110380363625 0.464734963410122
O6 O 0.530609476019555 0.293759695541883 0.519740664798294
N1 N 0.029071092733726 0.464849478357115 0.365668690090624
N2 N 0.496161554707677 0.196762500688145 0.472697831675709
C1 C 0.145822254560162 0.065457658404742 0.341643410848864
C2 C 0.058453825154840 0.195490373086856 0.335696672030498
C3 C 0.119831799534714 0.326643984001598 0.373122732654882
C4 C 0.263371490581848 0.332077491892856 0.418074671550518
C5 C 0.345728127246131 0.199214322282095 0.423668369080003
C6 C 0.290918745716924 0.066916373647762 0.385630278452969
C7 C 0.081204498616827 -0.074932892057051 0.301353243180134
H1 H 0.124290729410489 -0.277568580360349 0.273431866962575
H2 H -0.055681814831309 0.194029344260839 0.302969970359299
H3 H 0.308510724718883 0.435883354562483 0.446973105304754
H4 H 0.358545463896971 -0.034672136490338 0.391477598899653
#END

data_TACGUZ_edited_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.035153821955107
_cell_length_b 7.241553767096877
_cell_length_c 8.961194609418277
_cell_angle_alpha 85.735840923542995
_cell_angle_beta 111.645260897780744
_cell_angle_gamma 98.513464910957069
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.050686468576525 0.329149867944790 0.717163646024759
C2 C 0.051339030629262 0.289866828350435 0.567056888950746
C3 C -0.133855967865355 0.231115445268749 0.439820176797137
C4 C -0.318890463201660 0.210241340885465 0.471587639775487
C5 C -0.317357680935914 0.250566159916890 0.621510654267538
C6 C -0.134103316642129 0.309833053880239 0.746283419646060
C7 C 0.248887788045692 0.399734248145526 0.841913653052922
C8 C -0.321174149259724 0.115940692903335 0.167900593713414
C9 C 0.060344473351753 0.199491224863475 0.267669285412591
N1 N -0.134187440293845 0.201316749870444 0.289672276683950
O1 O 0.415050476406422 0.421954535408322 0.817104699075341
O2 O 0.239349640356676 0.436358786459094 0.981428811908628
H1 H 0.383288718647918 0.492054952840566 1.059990657009626
H2 H 0.197935654292082 0.310712849553797 0.549938144192753
H3 H -0.465371165156990 0.163689619291097 0.378106699715609
H4 H -0.462460110333328 0.237193135510785 0.641285175318677
H5 H -0.132886506285950 0.344311068979627 0.862536218961253
H6 H -0.295105151737235 0.116048948655062 0.054887060600509
H7 H -0.449874652573451 0.195969746770840 0.147467455275428
H8 H -0.367734982454484 -0.029324284085593 0.199646143671781
H9 H 0.029359748777969 0.182927528268433 0.140257538993256
H10 H 0.143671743388647 0.084866461603852 0.336480040246844
H11 H 0.160115614459073 0.332719255991707 0.303351776782282
#END

data_PDABZA01_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.744410244682774
_cell_length_b 8.065464394591134
_cell_length_c 8.100550686317378
_cell_angle_alpha 89.133593455490370
_cell_angle_beta 94.424718476954524
_cell_angle_gamma 114.448774252536865
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.723113655064568 0.905638956923196 0.089601741546124
C2 C 0.509355871158393 0.830688552202352 0.156779363220980
C3 C 0.096432662991886 0.689396766163275 0.295723463049601
N1 N -0.096145991887242 0.623111533994315 0.369393683940878
C4 C 0.452347196206836 0.938228885750779 0.261819572480470
C5 C 0.252377566732353 0.871464857851374 0.328641886257396
C6 C 0.154039487352272 0.581923736581730 0.187713522731948
C7 C 0.354212807386107 0.651498807668381 0.120978225727299
C8 C -0.142248951118593 0.735200121314436 0.486345879826025
C9 C -0.275572952329952 0.448765547084552 0.325523105065838
O1 O 0.865495938045617 1.062547188588201 0.129458223811319
O2 O 0.758535340908705 0.796754326198213 -0.014398106042830
H1 H 0.568534957347792 1.077631955171658 0.289704247171481
H2 H 0.214564577830444 0.960907821941701 0.406769223894139
H3 H 0.042297897594458 0.442257492697204 0.156117683876653
H4 H 0.391528940102672 0.564015151320360 0.039733875812280
H5 H -0.284127469233592 0.647729497682592 0.551032536418575
H6 H -0.179956848051121 0.842106318009206 0.423862792230421
H7 H -0.005543432633166 0.799051932459120 0.580181223347665
H8 H -0.330146140804011 0.370381930114076 0.438028275029685
H9 H -0.227038720243502 0.368601367700848 0.243443610997076
H10 H -0.414598925009652 0.467827263462330 0.261861848227632
H11 H 0.913518926242390 0.860191784439864 -0.056632250137487
#END

data_PDABZA02_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 10.514266820538403
_cell_length_b 7.524452423439807
_cell_length_c 11.082790860076777
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 106.552140564340121
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.294951043374243 0.500626114766905 0.023858100243466
C2 C 0.388905805966319 0.423509783520018 -0.028390134980594
H1 H 0.354968743175330 0.360089979018282 -0.120020135247807
C3 C 0.522822167749756 0.427881712494617 0.033480195286023
H2 H 0.591557630724349 0.366578803164763 -0.010857821263584
C4 C 0.570112785098403 0.511007026193655 0.152877996689832
N1 N 0.703006825276300 0.515407329401868 0.213965026833592
C5 C 0.798249230252345 0.461068147946021 0.147734009239649
H3 H 0.898501957247639 0.488102596819736 0.207385726770572
H4 H 0.784215725426724 0.534210707284155 0.059112937599417
H5 H 0.790206023262088 0.318183984036742 0.126189871145681
C6 C 0.752045625810715 0.610900963398079 0.331973468583153
H6 H 0.855922712555844 0.574709284417179 0.374615314907307
H7 H 0.696097273726130 0.575276099682300 0.398226831988431
H8 H 0.747141097753897 0.755996888835986 0.318804282457840
C7 C 0.475068301265441 0.589462454675259 0.205474480415847
H9 H 0.506437037833782 0.658006513837867 0.295371073221830
C8 C 0.341302164553314 0.583883668482379 0.141979405938210
H10 H 0.270518192082914 0.647294901800043 0.183046505960604
C9 C 0.154419565363467 0.496595192721857 -0.045725348654540
O1 O 0.072726294840570 0.568922707721744 0.012292034981182
H11 H -0.022603905578766 0.573940745037232 -0.047872250695109
O2 O 0.113949513837789 0.431560934815697 -0.154815483611154
C10 C 0.650789925438145 0.511848315673611 0.696696737410923
C11 C 0.559832289842973 0.603739802332722 0.745223138116546
H12 H 0.595976478739619 0.675911674415489 0.833428860938980
C12 C 0.425769266231007 0.604783239150463 0.682753693634764
H13 H 0.359849399623491 0.680379259418186 0.722971702312405
C13 C 0.374731737200512 0.512504396537385 0.567093386235967
N2 N 0.241529974783325 0.513819903897193 0.506637136503241
C14 C 0.148293969481455 0.598564510194015 0.563534318790536
H14 H 0.048843671427376 0.546916053321384 0.517854845446377
H15 H 0.145933472633647 0.744138348794619 0.551327758586297
H16 H 0.170955928643080 0.567033259224935 0.664019476770907
C15 C 0.184218192929761 0.444693223830716 0.380255773668087
H17 H 0.121451930310679 0.546884754584341 0.321302059231673
H18 H 0.123238082883316 0.325919249433256 0.381346083572891
H19 H 0.260577177758867 0.409279488691145 0.335478589304749
C16 C 0.467281771456787 0.419238339741367 0.518947473290467
H20 H 0.434628528302416 0.343513993419837 0.432195473269341
C17 C 0.601034509868030 0.419843951348953 0.582433744829684
H21 H 0.668960709923891 0.344829261093920 0.544127554985369
C18 C 0.791558691571180 0.511730401804393 0.766099331752331
O3 O 0.870815331695598 0.419930197787055 0.714047412997906
H22 H 0.968190133142331 0.426466426763826 0.771340883754147
O4 O 0.834887480357970 0.593215408468804 0.868409416382370
#END

data_PDABZA03_edited_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.834796328481421
_cell_length_b 9.974417146364994
_cell_length_c 10.102147987693899
_cell_angle_alpha 74.409284626869891
_cell_angle_beta 65.545109203440660
_cell_angle_gamma 67.751629105009826
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.329183352274060 0.321008279979960 0.835081335580243
C2 C 0.365905104844491 0.348435100138211 0.682193032033511
H1 H 0.441380572674886 0.258865472523509 0.617636145182578
C3 C 0.307934332051133 0.485715313949779 0.613105220132293
H2 H 0.338577435463901 0.502129302333414 0.494815163482570
C4 C 0.209718608860587 0.604113686033276 0.695569240774860
N1 N 0.158415792209549 0.742852446067086 0.628900193236472
C5 C 0.051773007229162 0.859517519718800 0.717839353201447
H3 H 0.102185578572258 0.869847809552875 0.792019864439231
H4 H -0.063122223295651 0.842532870094853 0.784728706956487
H5 H 0.033560532374762 0.962977882503314 0.645461838631444
C6 C 0.193141690515838 0.772087614850244 0.471268727646987
H6 H 0.169078654161960 0.889836644811461 0.436640034589184
H7 H 0.123535952942413 0.732825180410355 0.436939807143156
H8 H 0.317232202479027 0.720557022370981 0.411376971817578
C7 C 0.166965919340785 0.574000110238444 0.850411143029339
H9 H 0.085778460768336 0.659063338847848 0.918611758115517
C8 C 0.226431741985575 0.436204709297782 0.917524842201432
H10 H 0.193609642885958 0.417092566287212 1.036218966382044
C9 C 0.400465493347360 0.177701931201903 0.904532885776822
O1 O 0.501238578087303 0.076804337847543 0.831159321447695
O2 O 0.354470912101061 0.163234320693145 1.049739079243176
H12? H 0.416657097247336 0.062627464915241 1.092000708502676
C10 C 0.842374148073181 0.324562216455667 0.828483905065723
C11 C 0.679950684521561 0.377759068148193 0.855512805342556
H13 H 0.607497525939266 0.307821984715179 0.924487713263547
C12 C 0.610937759907903 0.516825112373810 0.797516205584948
H14 H 0.485050446593121 0.553395386574046 0.821774056674131
C13 C 0.702363910033678 0.611616558066825 0.709164782665500
N2 N 0.634639366822185 0.751593220832151 0.657427165057083
C14 C 0.464766951647102 0.811341318443268 0.700081960408422
H15 H 0.433737303526071 0.929277773736277 0.665745190382868
H16 H 0.406880026526760 0.794629788854154 0.819609391839972
H17 H 0.417666450024275 0.762297952741367 0.649733062943318
C15 C 0.730441433330379 0.846514365376397 0.567788221073133
H18 H 0.653354956346437 0.956747542877882 0.549699084681212
H19 H 0.808359840862372 0.809309099215908 0.460548663579437
H20 H 0.802219073393152 0.852743317765099 0.624080409527653
C16 C 0.867021935038293 0.555134188086251 0.677636826970223
H21 H 0.942279483104352 0.621753287820128 0.607276628916030
C17 C 0.934150655405720 0.416104869283480 0.737041871979904
H22 H 1.059874916321740 0.377804819645403 0.714586523218004
C18 C 0.910934870786782 0.180927643239729 0.898563171255830
O3 O 0.829985285164019 0.099277641536825 0.983619133916566
O4 O 1.064843407372376 0.142955636738337 0.868809345899420
H24? H 1.102498009071421 0.044475491647011 0.930086047073622
#END

data_VOLZEC_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 11.324843032584194
_cell_length_b 5.328469106455419
_cell_length_c 13.598061095365193
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 103.485722903731215
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.887151688588481 0.155591795987995 0.276568168242328
N1 N 0.561171471484214 0.844537691615599 0.185182812575235
C1 C 0.799248797419929 0.344159330758325 0.087562266029735
C2 C 0.797543367821124 0.356444631081371 0.190547368645149
C3 C 0.719291676587659 0.520380221086377 0.223521449082681
H1 H 0.715490970937332 0.530028964450231 0.302529648228970
C4 C 0.642443971039666 0.667434295267921 0.151194437394668
C5 C 0.638725099960794 0.653669682303323 0.048328657740193
H2 H 0.577453086814131 0.772136674646065 -0.005454742789558
C6 C 0.718105151711027 0.489826465684786 0.017066037249454
H3 H 0.718628688913033 0.477256350218190 -0.062634473343847
C7 C 0.886810585988683 0.184080590033167 0.049386869480512
O1 O 0.850242625627049 0.026812665368765 -0.018674627438866
O2 O 1.001345717783541 0.232291542625657 0.090148511815300
O3 O 0.470803400083923 0.919485630781653 0.121586032482693
O4 O 0.587057642608383 0.910262671895552 0.275198027811295
H4 H 1.059874979941429 0.120220647733885 0.059731076128917
#END

data_VOLZEC01_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 13.954733990598939
_cell_length_b 29.169418988156362
_cell_length_c 7.671410195689509
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.922174076828512
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.020006460170917 0.163736887852878 0.073670927556795
Cl2 Cl 0.811899323425075 0.273261861937147 0.773603711378588
Cl3 Cl 1.147399994416379 0.464513618498784 0.883511787777760
Cl4 Cl 0.395117086253497 0.576478706129440 0.115391182500949
O1 O 0.670319984239719 0.566248546037281 0.394390506984778
O2 O 1.088178013727613 0.599241043379398 0.650071838400956
O3 O 0.219263542654052 0.135508922555526 0.118689793061235
O4 O 0.819970205988599 0.388755996752659 0.729316076195930
O5 O 1.154170422243868 0.564719998387333 0.888490809193128
H1 H 1.198038420193391 0.593424735477112 0.889809276027488
O6 O 0.300708163086163 0.170546493465687 0.341642092450235
H2 H 0.336677740226937 0.139523225830344 0.348143325830212
O7 O 0.740491329320716 0.435487390160251 0.553428828440349
C1 C 0.543692839656997 0.524933731808953 0.257672331930655
N1 N 0.374363199510215 0.404354190979698 0.225007484660930
O8 O 0.733962107439850 0.134309134821872 0.605500377239222
N2 N 0.808856362215780 0.426150216443868 0.655732973485730
C2 C 0.633479459932724 0.288891094453525 0.656846221829984
H3 H 0.651816246527909 0.324904335521002 0.673056514073411
C3 C 0.526397587050450 0.443037760853988 0.309810377041300
H4 H 0.555412775716949 0.410471388672764 0.355205295552110
C4 C 1.092129008798168 0.566932333304430 0.756812229914258
O9 O 0.416765406485308 0.367044772555797 0.224999451765517
C5 C 0.178881287364316 0.212519558270263 0.190715136378534
C6 C 1.022034093960384 0.528484949151797 0.738748379357724
O10 O 0.807208115916548 0.172243964517892 0.830015632462876
H5 H 0.848437130375146 0.142769048556047 0.837001389147822
C7 C 0.085720038795350 0.294932707578940 0.124018708916684
C8 C 0.432964738551153 0.446071343555253 0.241888822914876
O11 O 0.606545845320904 0.594298398002938 0.141267033628874
C9 C 0.178659055390543 0.296209943333727 0.196001756764109
H6 H 0.214299919399642 0.328752323151594 0.222614260748821
C10 C 0.448500567315164 0.526732959173807 0.190525103842798
C11 C 1.038745465696207 0.482946554279236 0.794075158292764
C12 C 0.862281007486067 0.506531849203128 0.631085463416857
H7 H 0.793911051790586 0.515207424063735 0.567830003625629
C13 C 0.608964147418641 0.565278141524140 0.260097241677712
C14 C 0.967734738403825 0.449711145202615 0.770507858713805
H8 H 0.979710624104823 0.414633823046857 0.813262335869959
C15 C 0.223802136025626 0.254531024828957 0.230277268589585
H9 H 0.296280354241659 0.254274636058815 0.286533549537561
O12 O 0.080943673885895 0.374359718268196 0.100480117290345
N3 N 0.035569023050169 0.338100697008842 0.081040605477928
C16 C 0.881355309716873 0.462089978173499 0.688334164914532
C17 C 0.084170064910844 0.212894236681717 0.120455859890478
C18 C 0.037227044638990 0.254262128192905 0.088204450432311
H10 H -0.035880228225720 0.254769479456242 0.035345592311020
O13 O 0.286095854409437 0.408852959863972 0.209140664940795
C19 C 0.580421620015841 0.482973692639587 0.319307784996368
H11 H 0.653346949410752 0.481721503618023 0.373044316687272
C20 C 0.392509587528141 0.487201606485771 0.185408348927551
H12 H 0.318867474776463 0.488196857924062 0.135115792326748
C21 C 0.234480269168921 0.169225807141693 0.214642942397698
N4 N 0.470802166908271 0.311583836371894 0.557753871413693
C22 C 0.933174024172451 0.539334690932175 0.657792120610381
H13 H 0.920429810434690 0.574523921325039 0.616631436116180
O14 O -0.049071277619513 0.335822137061368 0.025974946115746
C23 C 0.700939329138060 0.254847967975490 0.697452702825046
C24 C 0.677428829867745 0.208267449097028 0.671544086331969
C25 C 0.743829111076745 0.168665355872955 0.700677621012267
O15 O 0.494365347090809 0.352052205542769 0.583709837571065
C26 C 0.516183651293604 0.230077864217208 0.572112259762536
H14 H 0.444069566070313 0.221011009645382 0.526885794629075
C27 C 0.542582248552365 0.275746741113733 0.595936945869689
C28 C 0.584997757669752 0.196842529508926 0.607910053766376
H15 H 0.567290951591828 0.160883419390420 0.588709510022387
O16 O 0.390138231823462 0.299074649231172 0.503583424167105
H16 H 0.715357332779493 0.594543745597467 0.385045757817827
#END

data_NIFLUM10_edited_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
_cell_length_a 5.122047491794391
_cell_length_b 15.165450620065421
_cell_length_c 15.420787793119267
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 96.249524287949100
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.826413347823958 0.541102828462097 0.768720701021603
C2 C 0.618943416678759 0.492520690844117 0.719967926170333
C3 C 0.459031374186021 0.440004219891613 0.766966222038388
C4 C 0.503392910153686 0.435666360228892 0.857187500821061
C5 C 0.712491551400146 0.484531590436936 0.898236487538324
N1 N 0.869683486532647 0.535649520954524 0.856279550343049
C6 C 0.567282249246382 0.496693633681997 0.624576231810974
O1 O 0.706276304944303 0.541301726847406 0.578166567861617
O2 O 0.362923536102516 0.450302125008805 0.590449268433528
N2 N 0.984263520429636 0.593915945012087 0.725025319465793
C7 C 1.183027975949798 0.652736597661495 0.754538516750745
C8 C 1.251814576209974 0.675915321960585 0.842184522127724
C9 C 1.456279722347222 0.735750786209620 0.862597094662869
C10 C 1.594577920271816 0.773292469335435 0.798726137042359
C11 C 1.522637501645261 0.750940118553002 0.711691478758332
C12 C 1.320025199795125 0.691544046263318 0.689889323188876
C13 C 1.538302093345344 0.757053533266720 0.956356832206449
F1 F 1.733160439978932 0.701099197210360 0.992631856681696
F2 F 1.337719688223615 0.750543945711548 1.007725326105534
F3 F 1.638944944232554 0.840525060301493 0.967878444250505
H1 H 0.938292193595301 0.590141419139829 0.658591006073127
H2 H 0.340572272267090 0.455236305962593 0.523547640154536
H3 H 0.299939404130466 0.402850315976444 0.731547377228934
H4 H 0.381113815515596 0.395507654030786 0.894736139231234
H5 H 0.757144983921001 0.482279984380534 0.969160884166743
H6 H 1.146343043375324 0.646855941098382 0.892289975218688
H7 H 1.755644751746686 0.818523112355846 0.816627732471225
H8 H 1.626926559574189 0.779432788257444 0.660604983054127
H9 H 1.267257050137818 0.673594263908240 0.621957031809174
#END

data_FPAMCA_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/2,y+1/2,z
3 -x,y,-z+1/2
4 -x+1/2,y+1/2,-z+1/2
5 -x,-y,-z
6 -x-1/2,-y-1/2,-z
7 x,-y,z-1/2
8 x-1/2,-y-1/2,z-1/2
_cell_length_a 40.015214870209746
_cell_length_b 4.974111549948952
_cell_length_c 12.268910739311886
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.849273317726045
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.163325784825707 0.248265611286678 0.436066933204863
C2 C 0.062386974379370 -0.119342340049675 0.470917785028716
C3 C 0.057465134216345 -0.273301464350324 0.563925524328902
C4 C 0.084060163603629 -0.300523413520254 0.639696407385361
C5 C 0.114462031182158 -0.175381041659757 0.623066682337460
C6 C 0.035394835774994 -0.093305080195216 0.383533857833976
C7 C 0.197123807609140 0.227235040948230 0.402146600382204
C8 C 0.208390887263094 0.399819862093086 0.320132192243311
C9 C 0.187655691011509 0.591437807024477 0.271761369960972
C10 C 0.154924551700146 0.617022022867579 0.307608913313390
C11 C 0.142976633592359 0.450065045432567 0.387964794161626
C12 C 0.220249097254791 0.025839439926069 0.448190246711283
C13 C 0.119427422882716 -0.019289867388494 0.529196533059938
C14 C 0.092877309342003 0.007783568217265 0.452804548449083
F1 F 0.006134545278240 -0.211244610192441 0.410542976524126
F2 F 0.028408639204210 0.170128233118398 0.358788484491858
F3 F 0.044807467435125 -0.210084292914299 0.287460463175462
H1 H 0.234030532337699 0.379875747282082 0.294779307439544
H2 H 0.135254582417666 -0.203836290227124 0.681441808550248
H3 H 0.196899403713025 0.721131363466278 0.208079087777625
H4 H 0.138393790166775 0.770359562528014 0.272502780254997
H5 H 0.117902683124001 0.480376103325032 0.416936599966530
H6 H 0.263731884215122 -0.145994349110169 0.433901164689839
H7 H 0.170500698549504 -0.036819314769923 0.549873815782399
H8 H 0.095967023256120 0.116628962315554 0.377104707148356
H9 H 0.033622260290817 -0.370185155974771 0.577079331028504
H10 H 0.080831732061515 -0.423109964605359 0.712043228510811
N1 N 0.151771075270769 0.078222457860060 0.514952883792456
O1 O 0.249429259409560 0.008409145291337 0.400966452534913
O2 O 0.213230115575005 -0.122824297338532 0.527638339353327
#END

data_FPAMCA11_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 12.317810418585957
_cell_length_b 7.895541802129723
_cell_length_c 12.803747953321336
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.742332310607438
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.321601525013829 0.728177690809989 0.230736557585704
C2 C 0.391761930548935 0.781343930342509 0.320785537023217
C3 C 0.421730617380104 0.953408174965074 0.331257275451176
C4 C 0.384344375778021 1.072577730320076 0.257027270012014
C5 C 0.316471947534818 1.019597682251111 0.168497908137814
C6 C 0.285860285916632 0.851749705012991 0.155371866901270
N1 N 0.288735506207632 0.562306707716869 0.221412360434495
C7 C 0.434035990160019 0.661417889314180 0.401846596376383
O1 O 0.405761170900290 0.507602608334805 0.401799001616267
O2 O 0.505071711940972 0.723736491567898 0.476657964190151
C8 C 0.221192953195626 0.486016218878343 0.140159867799746
C9 C 0.139283225493447 0.376302173714908 0.167404705749141
C10 C 0.072285910489561 0.293000735725046 0.089421076798343
C11 C 0.084992919435654 0.317617115851644 -0.016634020853114
C12 C 0.167589285096789 0.425473296948042 -0.043519492937011
C13 C 0.235612109883499 0.508158379574345 0.033580316852541
C14 C -0.012268271086862 0.174229452612314 0.123527855188296
F1 F -0.085399983827939 0.121197120782601 0.042907920947128
F2 F -0.071917286984538 0.244282571351600 0.197290176309237
F3 F 0.034159494137451 0.030220390653960 0.169139372176145
H1 H 0.474981610368470 0.991667433714341 0.400009003350439
H2 H 0.408022362190365 1.204692542864266 0.267102730449396
H3 H 0.286412472151138 1.111293331600737 0.109012229499887
H4 H 0.230865605687021 0.815388280566213 0.087583464693809
H5 H 0.536619014437151 0.627957673560715 0.525122925509092
H6 H 0.309620365951586 0.492661127380169 0.287933374007344
H7 H 0.127479220592451 0.358601699390244 0.249767315315295
H8 H 0.031200022920102 0.254278891766767 -0.076789101266738
H9 H 0.179776120069363 0.445040703953999 -0.125683954214896
H10 H 0.301636780520369 0.587491632764982 0.011356727301299
#END

data_KAXXAI_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
_cell_length_a 3.862353067085642
_cell_length_b 21.906970445935723
_cell_length_c 14.302058424682278
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.782412807946969
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.168897639037535 0.163183077550511 0.481628539625146
O1 O 0.903724805571328 0.538312822932009 0.389265097926028
O2 O 0.796975509442817 0.444446658795536 0.444836072409623
N1 N 0.515434025415794 0.362366500335018 0.327064452559339
C1 C 0.774731838954065 0.482493593426926 0.377942360657079
C2 C 0.607423248074003 0.468127593473811 0.285331307990650
C3 C 0.569368747802626 0.514862512754608 0.217624876734355
C4 C 0.407031310333729 0.504681764580718 0.129238434451028
C5 C 0.271886199375492 0.446541625044153 0.107408662108370
C6 C 0.306650315660184 0.399311993536539 0.171706880468882
C7 C 0.479065935993671 0.408191294201642 0.261664327496256
C8 C 0.457455091004295 0.299508085972047 0.316955069058833
C9 C 0.530955182097185 0.267551732473906 0.235905053023832
C10 C 0.488413491025928 0.204578119593141 0.231305884313502
C11 C 0.375602282571498 0.172363224305799 0.306954622153994
C12 C 0.306702743304168 0.204612291866766 0.387169571556072
C13 C 0.341243944202206 0.268018073372002 0.395061034987703
C14 C 0.259077518480632 0.301502535381323 0.481999755427138
H1 H 1.018012766073507 0.543260527019334 0.456329522494809
H2 H 0.670829401581191 0.559774361578738 0.237074563245944
H3 H 0.381107156138858 0.541450254197642 0.078102500277278
H4 H 0.133703071956341 0.437949116955867 0.039202349516137
H5 H 0.192751283601046 0.355109008849734 0.153553508342907
H6 H 0.605696385991704 0.378019902726103 0.392054009540984
H7 H 0.633445281420452 0.291817276799521 0.177945776747439
H8 H 0.551900158662781 0.179710937652423 0.169127793310431
H9 H 0.344980492238850 0.123075112665495 0.304405224010400
H10 H 0.176258436661854 0.348455353301619 0.466206945089251
H11 H 0.484286391033102 0.303684128296989 0.534406736616868
H12 H 0.052017358562914 0.278032571337651 0.515516478718076
#END

data_KAXXAI01_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 4.780427568465149
_cell_length_b 32.171299028478778
_cell_length_c 8.138567632452833
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 104.753150127930084
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.246781233026777 0.239599061261902 0.419879753123924
O1 O 0.936681244890191 0.500953682036185 0.707839258055630
O2 O 0.768377134927146 0.461862002852720 0.473346757518684
N1 N 0.424432492517528 0.398293237487595 0.490127356376122
C1 C 0.777612903530581 0.469911500813036 0.626777129107584
C2 C 0.614541965878673 0.446235545722078 0.724123962316229
C3 C 0.627915730565430 0.458015082260217 0.892667311851520
C4 C 0.472595056021371 0.437260610611238 0.989410260574852
C5 C 0.298798425053912 0.403469233345492 0.917393281421056
C6 C 0.284462165006250 0.390546485196915 0.753404893393098
C7 C 0.440724539499641 0.411286058085350 0.652105731591707
C8 C 0.256904395080796 0.364296032081614 0.407930451251687
C9 C 0.015421902859045 0.372703557469874 0.273644149759804
C10 C -0.150544854683387 0.340390621284190 0.185288684679753
C11 C -0.078716609683813 0.299386123336365 0.231843260182349
C12 C 0.162348734000983 0.291493142675764 0.365556790506500
C13 C 0.338431605032800 0.322997639387763 0.456887090472065
C14 C 0.600883986514769 0.313033049479958 0.596411106810688
H1 H 1.048840178992447 0.514815660098471 0.630176640622427
H2 H 0.763163891136899 0.484304911530195 0.946179851346738
H3 H 0.481742021305176 0.447514154466389 1.118052922279148
H4 H 0.171100060273891 0.387162021426664 0.990420121833341
H5 H 0.148040310306682 0.364408222611619 0.699004521819242
H6 H 0.523652358890683 0.417553682098034 0.422408853680788
H7 H -0.041523192412628 0.404921321948836 0.240336330560521
H8 H -0.337822017427859 0.347173967232584 0.080842210303516
H9 H -0.208236158989315 0.273822224896023 0.165771824673112
H10 H 0.720292957713634 0.341236329153893 0.645359641391656
H11 H 0.745853658333605 0.292279331941622 0.549836174721767
H12 H 0.542556345449572 0.297094024132156 0.702344356796337
#END

data_KAXXAI02_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 7.731001107070149
_cell_length_b 11.251436417206472
_cell_length_c 28.236520443835015
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 93.899470811999564
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.038846354006844 1.092735248220603 1.247136576638027
Cl2 Cl 0.544011815710254 0.473499724954227 0.755680092227996
N1 N 0.347036218552032 0.997857749040739 1.110671111889177
H1 H 0.266219524804679 0.934657413321958 1.095180717730460
N2 N 0.145618420816260 0.494969170654894 0.893184627718450
H2 H 0.215456534645997 0.565869215257506 0.907094133976502
O1 O 0.462732637932552 0.785248636005343 0.994437006073526
H3 H 0.358437148743205 0.739066110496059 0.979194163607601
O2 O 0.260666836693201 0.841410824466094 1.043858314835742
O3 O 0.211831410766333 0.665965152677260 0.953637103444193
O4 O 0.009508234218004 0.716506050893669 1.003704235026521
H4 H 0.111363738171207 0.766308129721015 1.018167235006548
C1 C 0.413788845924151 0.847681155667779 1.030966775692572
C2 C 0.546833518563523 0.922984388918165 1.054861184978551
C3 C 0.715643663106763 0.922671488234439 1.038853787143007
H5 H 0.742364539535793 0.864244415782827 1.009582236557465
C4 C 0.845291019321099 0.994487328090130 1.059413184942501
H6 H 0.974353042768432 0.993538759347343 1.046270173120553
C5 C 0.807444673447155 1.068388497217570 1.097431624040494
H7 H 0.908007273343497 1.124959972400132 1.114246018145526
C6 C 0.643793083394243 1.069871197274731 1.114433501525002
H8 H 0.618202016332246 1.125214539235161 1.144727555488148
C7 C 0.508670684303489 0.998690409192275 1.093496687268499
C8 C 0.277028893243838 1.083697292322951 1.140156259218237
C9 C 0.301639730875117 1.204955850815734 1.131813404473145
H9 H 0.375196966923994 1.232079353054974 1.102132023288441
C10 C 0.229948961667301 1.289510306630628 1.160555394969152
H10 H 0.251451849327345 1.383620496530688 1.154416982275624
C11 C 0.127608524281105 1.254175216276905 1.196719805277253
H11 H 0.070988604584267 1.319230089671372 1.219568180801815
C12 C 0.099200426472576 1.133189736461456 1.203575597340580
C13 C 0.174936995140191 1.044665241097995 1.176837584557185
C14 C 0.151126226519849 0.914713924306176 1.186096711370652
H12 H 0.034528545557366 0.879473003988532 1.166473067785204
H13 H 0.136057656138951 0.897902269040644 1.223770255351211
H14 H 0.262741343836192 0.863939963093250 1.175238640145395
C15 C 0.061231914198509 0.653128018725301 0.967749057628266
C16 C -0.064062693730714 0.569059991012085 0.945787252371581
C17 C -0.234051785740485 0.566297349084713 0.960865081882457
H15 H -0.267009336828142 0.627526746159997 0.988659195042309
C18 C -0.357609364313231 0.488913349323511 0.940833164706537
H16 H -0.488274126283829 0.488112236178753 0.952916636165086
C19 C -0.311703186275648 0.411596888893099 0.904699165475091
H17 H -0.407832601049523 0.350926396107626 0.888312616791887
C20 C -0.145873360916189 0.411601576238557 0.889038040248426
H18 H -0.114003469205116 0.352759944745669 0.860362211486373
C21 C -0.017577889604893 0.489568281521626 0.909025157731407
C22 C 0.224520203239852 0.422612889483240 0.860488586183801
C23 C 0.214803468349514 0.298526899703115 0.862052846849328
H19 H 0.142698210988849 0.255749938631146 0.889096165563499
C24 C 0.302980916101333 0.230611747623923 0.830222096646956
H20 H 0.295664588726112 0.134072364671453 0.831493014900970
C25 C 0.403765626910418 0.285292561674296 0.797500702970188
H21 H 0.473481498303646 0.233105185321929 0.772616926043611
C26 C 0.413759239469395 0.409082945815610 0.796791598922183
C27 C 0.324505974143863 0.481093756405712 0.827307690441664
C28 C 0.329398573680650 0.614227033360995 0.826358686446658
H22 H 0.197938605659312 0.651071256632894 0.826414106889498
H23 H 0.391001333515801 0.647479046340697 0.795284664006956
H24 H 0.403009997172212 0.649978205405801 0.857871050941231
#END

data_KAXXAI03_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.606269389644704
_cell_length_b 14.368115851848588
_cell_length_c 17.626231721174907
_cell_angle_alpha 104.268755621467719
_cell_angle_beta 98.443466872325132
_cell_angle_gamma 92.770904548857274
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.439230798919320 0.527778436983839 0.285160362472863
Cl2 Cl 1.118123674604398 0.509690365409960 0.646423339321317
Cl3 Cl 0.820921673521081 0.514507441252831 1.048563471741384
O1 O -0.220266302896172 -0.009508017254726 0.025010694076887
H1 H -0.140725804837491 -0.036978679850038 -0.016215052432978
O2 O 0.032928492711214 0.085838898878158 0.080661983572002
O3 O 0.435258325895389 -0.024823363243494 0.345614531258569
H2 H 0.520319012164814 -0.056649467953087 0.308366700608524
O4 O 0.686673802209001 0.070003521399395 0.405591039654094
O5 O 0.119182413628943 0.010132012309252 0.693957742449838
H3 H 0.202224789886484 -0.018613024990490 0.654536568309093
O6 O 0.365496722613367 0.110803087191685 0.751885421045645
C1 C -0.126598119173444 0.059361014876501 0.083191906300879
C2 C -0.217969218588085 0.102264818304421 0.148977302700035
C3 C -0.397633905430823 0.070753484405412 0.146475700487263
H4 H -0.462514819680297 0.014706584903471 0.095085413767586
C4 C -0.490937657219840 0.110344763847914 0.206694760736747
H5 H -0.629830811820133 0.085513944812273 0.203546874980701
C5 C -0.403805550604735 0.183752272610870 0.271570824210414
H6 H -0.476325200763003 0.216613130620568 0.318798827970692
C6 C -0.227484147978410 0.216370109437194 0.276139471280339
H7 H -0.162790623180817 0.274067981348034 0.326247093139450
C7 C -0.129388458915361 0.176821797308879 0.215532320990308
C8 C 0.150031126832098 0.283987396708879 0.276756481805434
C9 C 0.192729132833073 0.275715329190265 0.354738705110398
H8 H 0.137429095169348 0.213074497532887 0.370497745202696
C10 C 0.310336394566118 0.345328138110090 0.410649198877990
H9 H 0.344218079635248 0.338115435252144 0.471034606213267
C11 C 0.388664982672889 0.422422612213930 0.388744676814814
H10 H 0.484921561132844 0.476087343586575 0.430646327749670
C12 C 0.342870070284373 0.430274897203809 0.311202318338632
C13 C 0.220814030448419 0.363561194120113 0.253669624399204
C14 C 0.165500943083570 0.377712443570948 0.172351268468417
H11 H 0.272852798915467 0.364131668314286 0.136651135878660
H12 H 0.135225231669374 0.452446094813053 0.176213696353901
H13 H 0.047382969930902 0.329774331453587 0.140704287772345
C15 C 0.523291117192693 0.046806165616148 0.403264026901192
C16 C 0.421850286379621 0.096490051983552 0.462803538404625
C17 C 0.238973176797500 0.067901332872225 0.455939097676795
H14 H 0.177506654586970 0.010197205337990 0.405118034432610
C18 C 0.138664603539386 0.111389401933113 0.512041693478397
H15 H -0.001796488078739 0.087679170275560 0.505831631058451
C19 C 0.221592785481629 0.185314323340915 0.577433838558454
H16 H 0.144862049058928 0.219683141671985 0.622475688814203
C20 C 0.400115241439988 0.215974846036800 0.585672095113204
H17 H 0.461526029117804 0.274406711679909 0.635895753232916
C21 C 0.505212153804538 0.173148976244517 0.528921486898688
C22 C 0.787514684123127 0.269505143720276 0.601427750275834
C23 C 0.807232027791703 0.248878763470880 0.675695125767503
H18 H 0.735102144301866 0.184600896794326 0.681809832717946
C24 C 0.922749046859959 0.308171501202347 0.739673353949017
H19 H 0.940269377679300 0.291450203410532 0.797119408322316
C25 C 1.020446773169140 0.387801538969505 0.730009133468261
H20 H 1.113415953925176 0.433396796393252 0.779388819717795
C26 C 0.997651238835419 0.408077022718346 0.656066768563852
C27 C 0.881497622216453 0.350819872148506 0.589983828899656
C28 C 0.858630886758730 0.374471925337692 0.511148031439115
H21 H 0.971313239720316 0.353579159037343 0.479884475150134
H22 H 0.853616578089995 0.452226823908834 0.518482293304238
H23 H 0.736075843095040 0.336976060871776 0.473097114635465
C29 C 0.206089337956862 0.081428746634707 0.751806658348222
C30 C 0.106019861631548 0.122858658718580 0.814928848972916
C31 C -0.074840643629438 0.089696751402495 0.807427919486325
H24 H -0.134120085365060 0.035030618782115 0.754107590147450
C32 C -0.175971531352575 0.125277389401796 0.865550741041793
H25 H -0.315265319309778 0.098668808863042 0.858508214998693
C33 C -0.095827482038799 0.196418226125200 0.933452839457690
H26 H -0.173422652675202 0.225737499824306 0.979678164292814
C34 C 0.080971014338159 0.230887936397815 0.942499136911044
H27 H 0.139808532175038 0.286932956134158 0.994951738145071
C35 C 0.187606100388812 0.194877580048261 0.884340616065349
C36 C 0.468431606668715 0.281078510390611 0.965318674051967
C37 C 0.465719449671141 0.247959911389848 1.033551319477985
H28 H 0.383736693498767 0.182191330958234 1.029428126525328
C38 C 0.568358812340502 0.297877429130219 1.105221073342960
H29 H 0.565254684355649 0.272339998865892 1.158194205180927
C39 C 0.676741740683252 0.380414918050691 1.109412080673032
H30 H 0.756506517928996 0.420015615907690 1.165423276483107
C40 C 0.681806530486431 0.411214975311676 1.040648307090476
C41 C 0.579606357732145 0.363621001310599 0.967013180765040
C42 C 0.586487419559915 0.396840226250378 0.893279027157269
H31 H 0.691707713729518 0.364178160894124 0.861610574604807
H32 H 0.615120666086518 0.475059286828626 0.906894486589054
H33 H 0.459393063834260 0.376501265922985 0.852579949886112
N1 N 0.043340133833228 0.209890698843418 0.217901301989113
H34 H 0.091894370649113 0.181198677619151 0.166650587324796
N2 N 0.680002332502717 0.205562746462978 0.535092350740217
H35 H 0.738103176369448 0.173033112384350 0.487634842104462
N3 N 0.362441427176904 0.229974658220673 0.893142591286834
H36 H 0.420709782415972 0.206143856391429 0.843915246194314
#END

data_KAXXAI04_edited_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.701460057172531
_cell_length_b 9.062560053809731
_cell_length_c 9.427045613125294
_cell_angle_alpha 106.541135855764040
_cell_angle_beta 91.724776440401172
_cell_angle_gamma 101.873759518864659
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.073682895066979 0.449662161983775 0.637410626331858
O2 O -0.144719542822231 0.305441080941133 0.457014536652297
N1 N 0.156467053907265 0.328346633806472 0.847493853510928
H3 H 0.165731595552649 0.422058392952170 0.805850150514829
C4 C -0.042256219258720 0.323465777476848 0.579275595295502
C5 C -0.071887091617688 0.191239762095512 0.641032487940431
C6 C -0.203458087339400 0.054286302754629 0.569164498442646
H4 H -0.281331037254018 0.054398572545628 0.471154404171155
C7 C -0.232343314789678 -0.076840195157541 0.619873474533183
H5 H -0.334943247969049 -0.181328081284567 0.563407254214577
C8 C -0.126399476317153 -0.073422018725236 0.745125640235095
H6 H -0.146031235971948 -0.176547461520620 0.785248030863096
C9 C 0.002892426151768 0.059227385845923 0.819054397713887
H7 H 0.083052008627480 0.060551131225209 0.916587106849451
C10 C 0.032893339371931 0.195759240114725 0.771057031458257
Cl2? Cl 0.710129782628876 0.211104565556634 1.081050564762753
C15? C 0.496415831919877 0.391659208888930 1.228595450201816
H13? H 0.586269557318825 0.408939579358021 1.325896107477586
C16? C 0.524776105800281 0.295186347126975 1.091043238257458
C17? C 0.414902879120924 0.268030990696688 0.960447443577710
H14? H -0.109816889250034 0.403848336192063 0.421553418546521
C25? C 0.270543221276311 0.343732100167471 0.974575666521791
C26? C 0.241184070982541 0.441761963831535 1.111603462655347
H20? H 0.128479086198132 0.497777050644953 1.117031616841949
C27? C 0.354078680418816 0.465934027796049 1.238199859719878
H21? H 0.331637084445946 0.542409481814791 1.344851358363766
C28? C 0.451946973024935 0.167859781284220 0.813560188668170
H22? H 0.406475590033477 0.041606503867694 0.802776595375906
H23? H 0.595137342793506 0.188873979942748 0.801664795356534
H24? H 0.383750805854609 0.192772740649947 0.722492176341204
#END

data_XYANAC_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 14.439016677204462
_cell_length_b 6.766413681940796
_cell_length_c 7.658010006484870
_cell_angle_alpha 119.583590900197805
_cell_angle_beta 105.176450128125524
_cell_angle_gamma 91.221115629737511
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.086653898379295 0.352799735651827 -0.013262902598891
O2 O -0.007710241663629 0.433004617576444 0.197553271564639
N1 N 0.207510482357809 0.067654820074403 -0.024703334031596
C1 C 0.176928913078278 0.054961923875776 0.124378633718641
C2 C 0.216525691876073 -0.078727981528038 0.210889403418223
C3 C 0.186633811020053 -0.084152147691157 0.366248314762641
C4 C 0.116199129740567 0.043147347999164 0.443145561235773
C5 C 0.076267987481692 0.175070093201364 0.360722462150053
C6 C 0.104952405892289 0.185005561814882 0.202454856117797
C7 C 0.061156395866750 0.328031817297585 0.121614123543096
C8 C 0.272483461892197 -0.057626965498082 -0.128759604252817
C9 C 0.253096210181780 -0.299656392244159 -0.243555152499914
C10 C 0.314078520677191 -0.420839122200440 -0.357515147264216
C11 C 0.393669211624781 -0.300472678833470 -0.357936627176035
C12 C 0.414370953774632 -0.058780685511736 -0.243165312033020
C13 C 0.353576200151909 0.065645682603327 -0.125377136919732
C14 C 0.374996722828006 0.325100997949629 0.002105627254839
C15 C 0.501381341518509 0.067051946661776 -0.243100989238504
H1 H 0.179617334779934 0.187607370257127 -0.058022470563326
H2 H 0.188691403307120 -0.390237487530574 -0.247491519234267
H3 H 0.298177361457597 -0.608932599662919 -0.449487071561895
H4 H 0.440698917043827 -0.395227975662258 -0.449575685129873
H5 H 0.552100496374634 0.177059239576884 -0.082304657830055
H6 H 0.479919300975297 0.180451447639759 -0.305433816301223
H7 H 0.541551560012172 -0.054173848323878 -0.339203418428780
H8 H 0.453751486014207 0.389596983097825 0.075860435473577
H9 H 0.340534341392922 0.393154071818099 0.127153107404547
H10 H 0.348228051592488 0.399641538890460 -0.096876305573604
H11 H 0.271393880085831 -0.177690196487916 0.153867068882102
H12 H 0.218798640437205 -0.188590896204015 0.429715364102315
H13 H 0.092851635850501 0.037387482596352 0.564781427817618
H14 H 0.021786400146622 0.275396824771452 0.418208634079072
H15 H -0.036260123740187 0.518894026778976 0.122056415635482
#END

data_I2_67706_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'C m c a'
_symmetry_Int_Tables_number 64
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
5 x,-y+1/2,z+1/2
6 x+1/2,-y,z+1/2
7 x,y+1/2,-z+1/2
8 x+1/2,y,-z+1/2
9 -x,-y,-z
10 -x+1/2,-y+1/2,-z
11 -x,y,z
12 -x+1/2,y+1/2,z
13 -x,y+1/2,-z+1/2
14 -x+1/2,y,-z+1/2
15 -x,-y+1/2,z+1/2
16 -x+1/2,-y,z+1/2
_cell_length_a 7.284427205611522
_cell_length_b 4.430106479616301
_cell_length_c 9.775272793884033
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.000000000000000 0.166511394592699 0.122502544965507
#END

data_HCl_27037_opt
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/2,y,z+1/2
3 -x,y+1/2,-z
4 -x+1/2,y+1/2,-z+1/2
5 -x,y+1/2,z
6 -x+1/2,y+1/2,z+1/2
7 x,y,-z
8 x+1/2,y,-z+1/2
_cell_length_a 4.900332573901282
_cell_length_b 5.037563608362393
_cell_length_c 5.805423583203871
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
D1 D 0.055793364469225 0.180047681572294 0.000000000000000
Cl1 Cl 0.241076112283299 -0.010047681572294 0.000000000000000
#END

data_DI_40251_opt
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/2,y+1/2,z+1/2
3 x,-y+1/2,z+1/2
4 x+1/2,-y,z
5 -x,-y,-z
6 -x+1/2,-y+1/2,-z+1/2
7 -x,y+1/2,-z+1/2
8 -x+1/2,y,-z
_cell_length_a 8.763984306663156
_cell_length_b 11.714975480057710
_cell_length_c 8.771123219469679
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 84.427382921012935
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
D1 D 0.151717389424147 0.102213600274730 0.350790253330886
D2 D 0.601810755513555 0.349102021419540 0.898515656869060
I1 I 0.253600879897448 0.003404484182990 0.249964304586599
I2 I 0.503149448190071 0.246968950841335 0.995991977774210
#END

data_HNO3_166940_edited_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y+1/2,z+1/2
3 -x,-y,-z
4 -x,y+1/2,-z+1/2
_cell_length_a 6.474871114613747
_cell_length_b 8.517268106382261
_cell_length_c 16.568341032403758
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 88.239834033777868
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.481989980790561 0.569481291755563 0.749957966687318
O1 O 0.607576103519292 0.559864282851058 0.803168489426808
O2 O 0.401873527684983 0.691240947615421 0.723794798890904
O3 O 0.417430023372394 0.436463836580954 0.712677954591217
H1 H 0.493438115435212 0.344839704606433 0.738981745573809
N2 N 0.024911258784442 0.414870975127759 0.616060419589998
O4 O 0.893870779155359 0.404925955420766 0.670482695859591
O5 O 0.105576702770008 0.536949891240094 0.588766698928136
O6 O 0.094444945707348 0.281607382382540 0.578974823569618
H2 H 0.021234538037364 0.189371297360479 0.608105483840140
N3 N -0.002231935165431 0.084649932068009 0.374504538973052
O7 O 0.884585262539983 0.098336665155267 0.434287861668967
O8 O 0.072880355009084 0.960863328247867 0.346419620297893
O9 O 0.052603895752754 0.214687576428183 0.331010989756709
H3 H -0.011727444019569 0.306913081764761 0.361941182282836
N4 N 0.448972686531935 0.275876799248506 0.473693170357466
O10 O 0.557998464427628 0.320293710126190 0.530059398911081
O11 O 0.361442251833752 0.390309690253520 0.426805028056087
O12 O 0.410162432863836 0.142083197035177 0.455392924097097
H4 H 0.406143230481298 0.496196935149189 0.448698306506456
#END

data_HNO3_166941_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/2,-y+1/2,z+1/2
3 -x,-y,-z
4 -x+1/2,y+1/2,-z+1/2
_cell_length_a 7.593327943359712
_cell_length_b 8.483716753257054
_cell_length_c 7.615770525078093
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 115.252091466435445
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.768042947299407 0.743470172349564 0.756886854998302
O1 O 0.592525593196380 0.752054874737977 0.705881004572518
O2 O 0.867366711112578 0.621545711556250 0.788436150136365
O3 O 0.872863366193678 0.878911098925323 0.783808975239383
H1 H 0.774290579067085 0.969064251588631 0.753755919182106
N2 N 0.254863356855449 0.919839150722884 0.767007614985083
O4 O 0.199709479644162 0.910830173277320 0.591403084102915
O5 O 0.279079848968800 0.042286438076261 0.864289482289802
O6 O 0.295905777750193 0.785393302183525 0.874392720202904
H2 H 0.267000745754923 0.694518030993510 0.777183610668751
#END

data_HClO4_63679_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 8.806612075529420
_cell_length_b 15.796350297548369
_cell_length_c 8.641398164371260
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.540089461833202 0.988425259628852 0.745669781075894
Cl2 Cl 0.217611819565038 0.748625722641832 0.542022546621437
Cl3 Cl 0.796036318445295 0.748858281968286 0.025828945380591
Cl4 Cl 0.958683403355245 0.487846070662072 0.248751960996879
O1 O 0.651888961717108 0.980367981152992 0.896758325111669
O2 O 0.507948030073794 0.076574805401713 0.724916924005335
O3 O 0.618732889723341 0.949660924730207 0.618717150835279
O4 O 0.410457658987452 0.939595891071609 0.798527006499442
O5 O 0.107017479079539 0.736553164957100 0.693941849444041
O6 O 0.257665150765657 0.836558864668354 0.534304164961397
O7 O 0.343513581677866 0.694456224493270 0.583872734050603
O8 O 0.132167667597197 0.718026831582540 0.412493771874725
O9 O 0.886192845643501 0.756409711404718 0.192254228522829
O10 O 0.656725923073262 0.792796212725722 0.062446918357349
O11 O 0.777393688241678 0.660234596767078 -0.005324958257641
O12 O 0.887084899383954 0.792801710082721 0.914240244185071
O13 O 0.854632979005277 0.472459871986787 0.093158604136897
O14 O 0.970229968369616 0.577543403492551 0.270579239463933
O15 O 0.884488322102023 0.443901979141240 0.372797598675298
O16 O 0.099080885681464 0.447765328757106 0.200819847262821
H1 H 0.749525260413467 0.009341585029881 0.867174152779908
H2 H 0.004811374554442 0.758184243538834 0.661110132266371
H3 H 0.990221383793026 0.733104199421453 0.171431447536061
H4 H 0.753100971424319 0.498086578426395 0.117897384213811
#END

data_H3PO4_15887_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y+1/2,z+1/2
3 -x,-y,-z
4 -x,y+1/2,-z+1/2
_cell_length_a 5.817227461562902
_cell_length_b 4.753484147661760
_cell_length_c 11.616558833326284
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.945319263231070
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.210096077448519 0.182900877484647 0.141159475178212
O1 O 0.281758260527722 0.313785540513609 0.259362002440029
O2 O 0.331937728475676 0.891070225748941 0.128391590755846
O3 O 0.276006972779423 0.370411142637043 0.038432058639365
O4 O 0.944769625523230 0.134744500265556 0.118444002722526
H1 H 0.490350353537330 0.860200029518855 0.178148962570289
H2 H 0.279373535683680 0.576427237663871 0.055049130951309
H3 H 0.132664265603705 0.498560789202345 0.328795427698185
#END

data_FORMAM02_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
_cell_length_a 3.606167983037757
_cell_length_b 8.945249604687747
_cell_length_c 6.965127674825988
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 99.742579370846386
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.475818792655639 -0.076619937483639 0.244819073256069
N1 N 0.292919805928179 0.153798027205233 0.118141371384529
C1 C 0.333525706233033 0.051018242750617 0.256793721563440
H1 H 0.186046391557885 0.256758435145555 0.147029593915704
H2 H 0.374207958759580 0.131015167199467 -0.014341796705692
H3 H 0.235693958468203 0.085102242341528 0.392155257529597
#END

data_KECYBU06_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/m'
_symmetry_Int_Tables_number 11
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
3 -x,-y,-z
4 x,-y-1/2,z
_cell_length_a 6.111634134231812
_cell_length_b 5.381603353415477
_cell_length_c 6.118752696300332
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.968787053521467
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.199585189911135 0.250000000000000 0.094193720060639
C2 C 0.102216254540683 0.250000000000000 0.307235728506167
C3 C 0.317412819161241 0.250000000000000 0.410621675453663
C4 C 0.419079982142445 0.250000000000000 0.189646243409703
O1 O 0.116968055338277 0.250000000000000 -0.099023199835420
O2 O -0.092306067078275 0.250000000000000 0.387498669184215
O3 O 0.390052296946355 0.250000000000000 0.601466853444832
O4 O 0.608880128824281 0.250000000000000 0.113792094490494
H1 H 0.238174370970859 0.250000000000000 -0.228051835251383
H2 H -0.221192636809686 0.250000000000000 0.266371171512391
#END

data_KECYBU17_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 5.101614688847032
_cell_length_b 5.102146525888309
_cell_length_c 5.411142480936953
_cell_angle_alpha 57.981227949158381
_cell_angle_beta 57.992496490445276
_cell_angle_gamma 73.673499326640126
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.027914559286502 0.986444765903293 -1.003029603564328
O2 O 0.732301311337452 0.708974013929734 -1.216606366775530
O3 O 1.001192486287547 1.414896695949679 -1.703831694160560
O4 O 0.303958973163042 1.682450920218094 -1.488879689972535
C1 C 0.303350441822173 1.097782140960339 -1.196366040665202
C2 C 0.618344765369992 0.974451995863013 -1.292280349408450
C3 C 0.737399746980291 1.297031902255289 -1.513015146987448
C4 C 0.418717553308755 1.408378076198690 -1.409296065320151
H1 H 0.019434966828786 0.736040752622953 -0.873504368460292
H2 H 0.053585195615462 1.689748736098916 -1.367510674685506
#END

data_RESORA03_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y+1/2,z+1/2
4 x+1/2,-y+1/2,z
_cell_length_a 10.446591891666619
_cell_length_b 9.435450141773993
_cell_length_c 5.582769821794900
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.534904386755412 0.845319769801989 0.189439188542749
H1 H 0.461771752966438 0.901299518863499 0.259921617753950
O2 O 0.848219404452889 0.497696759855570 0.360153234783113
H2 H 0.882337747189059 0.433031068227813 0.488337364621921
C1 C 0.516135495118052 0.712762218808320 0.559756703390670
H3 H 0.428936155461642 0.768618665546229 0.609000461602048
C2 C 0.566192173606338 0.608300946407673 0.708925284963562
H4 H 0.517459539037160 0.583296394703852 0.875869711244468
C3 C 0.677457754539583 0.534479158472203 0.649064125866449
H5 H 0.715225668942409 0.453163375770130 0.767910112413583
C4 C 0.738439693305534 0.566508826807380 0.432831478602417
C5 C 0.690295528527487 0.670790856111784 0.280164976629392
H6 H 0.738011220749471 0.693511350220546 0.111248934863841
C6 C 0.579395262520804 0.743727675457340 0.345076804721837
#END

data_RESORA09_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,z+1/2
3 x+1/2,-y+1/2,z
4 -x,-y,z+1/2
_cell_length_a 7.893399421914161
_cell_length_b 12.393825299869698
_cell_length_c 5.516867373455656
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.167580537454296 -0.008378246507189 0.165091326773781
C2 C 0.129070577549673 0.101463487318349 0.175125605669240
C3 C 0.200171514033434 0.174970138073884 0.013451704832838
C4 C 0.310970199536997 0.136999259807185 -0.164686583944455
C5 C 0.351031005541150 0.027521854327382 -0.180164027648372
C6 C 0.280087521321437 -0.044043987350133 -0.013286214664248
D1 D 0.112637325428207 -0.064624427033999 0.294612976531784
D2 D 0.043126390358702 0.130217316534162 0.315073900591903
D3 D 0.172267532798291 0.260621412229971 0.027251200119391
D4 D 0.435175877503243 -0.003186022959273 -0.320376511687243
O1 O 0.330419780980243 -0.150597646876491 -0.030144585340589
O2 O 0.378105635411732 0.210707961831947 -0.325046115559872
D5 D 0.247396107078850 -0.199893747242799 0.052710552353496
D6 D 0.478500493731034 0.181093903198865 -0.414613228027653
#END

data_HYQUIN05_edited_opt
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'R -3'
_symmetry_Int_Tables_number 148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/3,y+2/3,z+2/3
3 x+2/3,y+1/3,z+1/3
4 -y,x-y,z
5 -x+y,-x,z
6 -y+1/3,x-y+2/3,z+2/3
7 -x+y+1/3,-x+2/3,z+2/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -x,-y,-z
11 -x-1/3,-y-2/3,-z-2/3
12 -x-2/3,-y-1/3,-z-1/3
13 y,-x+y,-z
14 x-y,x,-z
15 y-1/3,-x+y-2/3,-z-2/3
16 x-y-1/3,x-2/3,-z-2/3
17 y-2/3,-x+y-1/3,-z-1/3
18 x-y-2/3,x-1/3,-z-1/3
_cell_length_a 16.431779296589291
_cell_length_b 16.431779296589291
_cell_length_c 5.426825488076475
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 120.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.183358254992224 0.094035235076219 0.993865642563509
C1 C 0.257531300008189 0.131549094754339 0.829258458186849
C2 C 0.329287844140682 0.110664407848302 0.864417109333092
C3 C 0.261483281441357 0.187741756230913 0.630955283420054
H1 H 0.326341791731851 0.067970029911072 1.021132774747249
H2 H 0.205213401459589 0.203480407784854 0.601052743157231
H3 H 0.145906787677906 0.127421198213739 0.986611158355801
#END

data_HYQUIN06_opt
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'R -3'
_symmetry_Int_Tables_number 148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x-1/3,y+1/3,z+1/3
5 -y-1/3,x-y+1/3,z+1/3
6 -x+y-1/3,-x+1/3,z+1/3
7 x+1/3,y-1/3,z-1/3
8 y-1/3,-x+y+1/3,-z+1/3
9 x-y-1/3,x+1/3,-z+1/3
10 -x,-y,-z
11 y,-x+y,-z
12 x-y,x,-z
13 -x+1/3,-y-1/3,-z-1/3
14 y+1/3,-x+y-1/3,-z-1/3
15 x-y+1/3,x-1/3,-z-1/3
16 -x-1/3,-y+1/3,-z+1/3
17 -y+1/3,x-y-1/3,z-1/3
18 -x+y+1/3,-x-1/3,z-1/3
_cell_length_a 38.044198813681000
_cell_length_b 38.044198813681000
_cell_length_c 5.636004609190064
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 120.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.011507558693483 0.732200382990404 -0.202114970280025
O1 O -0.045585128052245 0.718602320733406 -0.339947041740345
H1 H -0.041215392367676 0.738150320333904 -0.471422072125264
C2 C 0.023783106184909 0.768683863875625 -0.253723988730044
H2 H 0.024725093238377 0.786337786335800 -0.407419525941281
C3 C 0.057761163573051 0.782496040252777 -0.108938678682923
H3 H 0.085341306774854 0.810789755895657 -0.150388669661168
C4 C 0.056538419392459 0.759928060952229 0.089080160465539
O2 O 0.090741365772636 0.775376382265112 0.232534342878166
H4 H 0.093115939835906 0.752326309665269 0.301836126354439
C5 C 0.021339583083020 0.723306814706388 0.140601271079965
H5 H 0.020092650853364 0.705777343703534 0.296187407611770
C6 C -0.012601668041698 0.709298256496240 -0.005632848725824
H6 H -0.040257439732924 0.681106702145361 0.036941170349600
C7 C -0.122284056515389 0.747082449171999 -0.206553135500009
O3 O -0.151732089104450 0.741977310651640 -0.370204367264714
H7 H -0.178511454092219 0.717449154174391 -0.330443391066300
C8 C -0.129076108744158 0.717845571543921 -0.034817679497602
H8 H -0.157596820631006 0.689129909033995 -0.033383633582597
C9 C -0.099515852429645 0.725665616254333 0.135724245879795
H9 H -0.104896358463317 0.703161755954230 0.271525034516383
C10 C -0.062910464593666 0.762460464175631 0.133302494963246
O4 O -0.034936681766429 0.769239421603088 0.307577785040679
H10 H -0.009707270542421 0.796298419499093 0.293792254633092
C11 C -0.055358096423699 0.790907770430866 -0.044985652904341
H11 H -0.026214409325701 0.818972445535382 -0.053381952152001
C12 C -0.085068558402790 0.783155457634281 -0.214195213851331
H12 H -0.079228384373728 0.805307103117891 -0.352994973272632
C13 C 0.013457961807784 0.912070123508978 -0.171645415965097
O5 O 0.008517264305544 0.936193154594602 -0.006891816965526
H13 H -0.019223607524637 0.933510514539039 -0.016079228229402
C14 C -0.011960439360696 0.895744432383535 -0.368839581229922
H14 H -0.036957730911774 0.901518550506175 -0.397458554718105
C15 C -0.004875372653787 0.872319383677727 -0.531148412538710
H15 H -0.024265549540076 0.859933091577612 -0.686313348811678
C16 C 0.027380866661411 0.865168488587495 -0.497507687109509
O6 O 0.032704942883469 0.841386974410152 -0.663125108316635
H16 H 0.059836751606453 0.843247160548775 -0.643511999245588
C17 C 0.052683813215081 0.881390040027291 -0.299771690289837
H17 H 0.077663807336715 0.875639272375050 -0.270628028158175
C18 C 0.045594812650082 0.904778952619468 -0.137525572985423
H18 H 0.064848773421350 0.917041482429732 0.018208422892722
#END

data_HYQUIN_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 8.784566817484999
_cell_length_b 4.774136849803561
_cell_length_c 13.192066459965684
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 107.829935762467471
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.019127824417432 -0.007630706629302 0.108740113945054
C2 C 0.102616562932405 0.189537792229515 0.068454137913643
C3 C -0.083704809094835 -0.196934666314989 0.040327318958259
C4 C 0.485514570569457 -0.502939213686478 0.102065797124649
C5 C 0.588912174398730 -0.690914042017294 0.075495767428031
C6 C 0.397281757840627 -0.312123715219038 0.026887728735979
H1 H 0.003872821310672 -0.188908562702413 0.239088139724870
H2 H 0.183494420905689 0.335222856972754 0.122325655724612
H3 H -0.150676694350852 -0.348561137788363 0.071305248287634
H4 H 0.500123481213083 -0.682020849014868 0.239181955114831
H5 H 0.658850469012603 -0.838469427729016 0.134378173674243
H6 H 0.316103371026452 -0.167882953991744 0.048157490649434
O1 O 0.039739099553570 -0.005939740990830 0.217150230981433
O2 O 0.466434733067830 -0.498145034768261 0.202511661821695
#END

data_XUCQIV_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.165261367087635
_cell_length_b 5.839874698522857
_cell_length_c 11.515003327158201
_cell_angle_alpha 92.672039805532947
_cell_angle_beta 99.174362984419929
_cell_angle_gamma 91.977856888718435
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.136346351079278 0.771595704450298 0.965428746291169
C1 C 0.247855452819721 0.609988610287067 0.909714711772039
O2 O 0.200351013582565 0.399531900310117 0.916417274181782
C2 C 0.440374564090092 0.686096125524188 0.836690794866358
C3 C 0.493809994337329 0.905978695294171 0.817388791339224
O3 O 0.827621358265877 0.822879809187013 0.699610006725856
C4 C 0.690175316339243 0.962077520150893 0.741079372051114
O4 O 0.698105571779844 1.188747364588588 0.722105184208781
C5 C 0.884290861814146 1.265411424415667 0.646609554842878
C6 C 0.768751554975563 1.228748342073588 0.517490329044356
H1 H 0.002386241617190 0.699818983540773 1.012531409201949
H2 H 0.538863955803687 0.548173720598259 0.796824582285482
H3 H 0.396566919065907 1.047198609650835 0.855154693338268
H4 H 1.064791224037116 1.172816111897605 0.669056968172563
H5 H 0.920394450240334 1.447397126855679 0.672768166553268
H6 H 0.910337408062040 1.290442751026129 0.463328775945473
H7 H 0.587680499701994 1.321412806445399 0.496031153413454
H8 H 0.725884129729045 1.046355360566874 0.493081134877255
#END

data_ZZZAVM01_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 8.109620187962836
_cell_length_b 6.095357005194616
_cell_length_c 9.014604685657094
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.528741353222131
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
F1 F 0.319293503045337 -0.151573434659774 0.009821614125046
C1 C 0.162204295430886 -0.074049150056170 0.006234957103017
C2 C 0.138721603342090 0.124577949292947 0.075629176727359
I1 I 0.342851907231084 0.307207418367492 0.187592219811948
F2 F 0.056157471635652 -0.386921567049920 -0.135206192008181
C3 C 0.025781325750611 -0.196452808235770 -0.068234734924118
#END

data_PICRAC12_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 2_1'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y,z
4 -x+1/2,y,z+1/2
_cell_length_a 9.312324990107504
_cell_length_b 18.562601201163702
_cell_length_c 9.822674954665514
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.224695670553911 0.114570152632569 0.966906703846131
H1 H 0.174002864269010 0.145694494664824 0.897205281055283
O2 O 0.188007741007194 0.201871960832120 0.774942215125854
O3 O 0.367669102141964 0.240317569759259 0.651456868540995
O4 O 0.845840040402857 0.150131231519734 0.726859602021667
O5 O 0.890189218999272 0.083096455840024 0.906125582713289
O6 O 0.515754961147481 -0.012089981968743 1.167772797731815
O7 O 0.308841202597233 0.043537087441218 1.183774483789647
N1 N 0.320230682277378 0.202591429063303 0.744769739378778
N2 N 0.807008167848613 0.116092081366063 0.829546957976783
N3 N 0.426332316657963 0.032456184748364 1.127822832063123
C1 C 0.361712423324975 0.116221598072262 0.934462370473598
C2 C 0.416335027017945 0.157939571482614 0.823140316438531
C3 C 0.560789257238848 0.157990548476459 0.787752398948001
H2 H 0.599405131919704 0.190112096415319 0.702955525838192
C4 C 0.654676473896633 0.116055931898189 0.862956042098244
C5 C 0.607761076721670 0.074303110779423 0.971473946104854
H3 H 0.681390826743600 0.040871121513667 1.029071345460733
C6 C 0.464687479694595 0.075223112913011 1.007858389323347
O8 O 0.486721181139471 0.428710389603770 0.609285012425733
H4 H 0.555886064447871 0.393336732997740 0.654096948983293
O9 O 0.307060358589849 0.530668186467785 0.542510246123319
O10 O 0.298109692775168 0.559471652078385 0.326624755650555
O11 O 0.384767702771147 0.386262603656207 -0.016246878764597
O12 O 0.506453025108147 0.287609533764535 0.028441413719779
O13 O 0.671705327424626 0.241248921464804 0.483458532949524
O14 O 0.647092453918329 0.322332565509222 0.642973619007035
N4 N 0.331038616896053 0.517773644269414 0.420588631282308
N5 N 0.448943348500733 0.344884208935457 0.063004641012214
N6 N 0.625770313307520 0.299696679638388 0.523202927115740
C7 C 0.476889421069076 0.408532985475440 0.481304401560908
C8 C 0.400964041194296 0.450172765982796 0.383347862685951
C9 C 0.391718851728914 0.429309304444536 0.248209165756407
H5 H 0.331964420646404 0.462376106819226 0.176574768300480
C10 C 0.457843124480119 0.365916755428463 0.206408870756700
C11 C 0.533700506260103 0.322675449440193 0.296404921482386
H6 H 0.585477771900633 0.273374462124232 0.262188666568967
C12 C 0.543370174168850 0.344370235775695 0.431308094454437
#END

data_CLANAC11_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
_cell_length_a 7.586731991236634
_cell_length_b 5.453993345423330
_cell_length_c 8.510459265318129
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 101.418126327131816
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.847738977455170 -0.166508624741925 0.471825460719214
Cl1 Cl 0.664874804446024 -0.357684668228197 0.442067237781084
C2 C 0.983201588635910 -0.198642132549609 0.388766337508891
O1 O 0.977028578083158 -0.375327448833582 0.282872453562150
H1 H 1.089873758684100 -0.392190904505573 0.237309072394300
C3 C 1.143294879225088 -0.028470211716720 0.413470301200718
O2 O 1.257718550414446 -0.068060745981136 0.330189050447541
#END

data_EWAMAR_opt
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I -4'
_symmetry_Int_Tables_number 82
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 y,-x,-z
3 -x,-y,z
4 -y,x,-z
5 x+1/2,y+1/2,z+1/2
6 y+1/2,-x+1/2,-z+1/2
7 -x+1/2,-y+1/2,z+1/2
8 -y+1/2,x+1/2,-z+1/2
_cell_length_a 19.795617250683502
_cell_length_b 19.795617250683502
_cell_length_c 6.371208815260764
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.550388585949820 0.757256265405938 1.056737073985558
O2 O 0.703968309515334 0.816183220575825 0.504818605570617
C1 C 0.525525779606090 0.862627321700104 0.591466983734856
C2 C 0.513188938885949 0.827428058680101 0.777574960151773
C3 C 0.564938040636583 0.790870033489350 0.873406209789058
C4 C 0.629540248460988 0.788143769989143 0.785037574661272
C5 C 0.641008723286857 0.823175558707522 0.598637251275587
C6 C 0.589935621629051 0.860286469046827 0.501638786623999
C7 C 0.470268623382696 0.902724950290580 0.488731998270760
O3 O 0.662705029184137 0.716319489416732 0.251138103451905
O4 O 0.756580323972194 0.574839890436631 0.784732025254388
C8 C 0.643920435393576 0.534723624479382 0.340479216238989
C9 C 0.683212413163775 0.526098986963186 0.521163364098333
C10 C 0.716500578734542 0.581417755419053 0.609468081989295
C11 C 0.710735686373106 0.645752739674177 0.521274350587087
C12 C 0.671011845219553 0.653704044460404 0.342236547714905
C13 C 0.638259935308407 0.598807520064725 0.250216437599912
C14 C 0.606974931264022 0.475643790954240 0.246403643406817
H1 H 0.592371456187796 0.740197621830373 1.126970592520696
H2 H 0.463087615010800 0.828386113020732 0.847629174915210
H3 H 0.716414456019182 0.857826788744882 0.423959024785534
H4 H 0.669749604110657 0.759133016012124 0.858413009205698
H5 H 0.600108589005993 0.885743111224646 0.353669075596307
H6 H 0.482237110939347 0.912765114751845 0.323758576311008
H7 H 0.462919491276104 0.951622039219486 0.567214256027098
H8 H 0.421802019810388 0.876061327416892 0.497354845293338
H9 H 0.683967319465335 0.752207191123643 0.339929471322535
H10 H 0.755701857107639 0.527469163432494 0.839727933319504
H11 H 0.688476260446532 0.476087457328431 0.590053795266897
H12 H 0.736895586320646 0.688680715901545 0.590039187481725
H13 H 0.608608066162031 0.606449900846671 0.108468457186212
H14 H 0.594253699704959 0.485388306293242 0.081722331289474
H15 H 0.559567754215395 0.465536812578385 0.330778538335524
H16 H 0.637089907165389 0.429225998976279 0.255836431107231
#END

data_EWAMAR01_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
_cell_length_a 13.907562347326643
_cell_length_b 15.766151773417723
_cell_length_c 24.317172902925961
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.505496243403961 0.048883360750980 0.838943263317101
O2 O 0.700536669230962 0.094931926375327 0.997931711055844
C1 C 0.576163346973964 0.095681908608476 0.864886139549591
C2 C 0.600851433912312 0.072488432394011 0.918387280680120
C3 C 0.672173161981052 0.118476307640115 0.945631784312930
C4 C 0.717210977183677 0.187635196328243 0.920643943217250
C5 C 0.692594754620757 0.209830334722879 0.866698593939261
C6 C 0.621553472478294 0.163761991125175 0.838881766480181
C7 C 0.745407415324242 0.279613681964239 0.837291302601628
O3 O 1.008400857454711 0.097109131314870 0.668513507454879
O4 O 0.831824926959557 0.070472531780764 0.501343518037238
C8 C 0.965073006422021 0.133325954807141 0.623152690040521
C9 C 0.920163435675674 0.082964013359572 0.583752224942545
C10 C 0.876963455795966 0.122398046328280 0.538669431449697
C11 C 0.879779680973925 0.210179805125747 0.532303999345629
C12 C 0.925004423830532 0.260252001892355 0.572242014931307
C13 C 0.967014233554238 0.221540808402069 0.618029895818745
C14 C 0.928644129070502 0.355052259458353 0.565087946739124
O5 O 0.451149138705027 0.297777543304302 0.754711865514792
O6 O 0.285440822111609 0.310077918442012 0.923866376586062
C15 C 0.390395963294964 0.342733579424983 0.788611591005925
C16 C 0.369409963794220 0.306864079918674 0.839603578697505
C17 C 0.308113128695774 0.350339446805809 0.875142191646624
C18 C 0.270745823613292 0.429671287292974 0.860959264866099
C19 C 0.293596617438900 0.465851964120156 0.809992483720830
C20 C 0.352198676782641 0.421081293381939 0.773243424828501
C21 C 0.257981781580291 0.552836562790123 0.794693774919091
O7 O 0.507930704223531 0.380513332054380 0.665851880668338
O8 O 0.655420162005706 0.390251163355888 0.486761276988122
C22 C 0.548442873540070 0.341336676423871 0.620814506713478
C23 C 0.580290886854573 0.388885199108728 0.575936360580278
C24 C 0.620670823350502 0.346051469325629 0.531312389478336
C25 C 0.627240428928949 0.257934312172712 0.530516267575163
C26 C 0.596195824937753 0.211000353978939 0.575909500274669
C27 C 0.557145789032673 0.253173805211800 0.621331237387291
C28 C 0.608291005969168 0.116229019025304 0.576305304042055
O9 O 0.445345615256003 0.129558454363682 0.749500527201768
O10 O 0.251558710074814 0.185459283216974 0.591735803664532
C29 C 0.405422944594296 0.103148656220088 0.700502556343310
C30 C 0.428269012117195 0.022545998599486 0.680758164386806
C31 C 0.393114415679121 -0.003489998780232 0.629558422411853
C32 C 0.333693720204395 0.050899527106291 0.599334903897625
C33 C 0.310079819156147 0.130643510217261 0.620338496727138
C34 C 0.345562112284642 0.157585940892627 0.671002981375027
C35 C 0.424108161236861 -0.086460981837813 0.604790042318129
O11 O 0.723845307031345 0.641959738187952 0.586735383604260
O12 O 0.880447525801054 0.676083540191178 0.760131945305954
C36 C 0.761113699160616 0.608628390543508 0.634589123390672
C37 C 0.801791967430512 0.660703713448189 0.674614192429592
C38 C 0.838164766696001 0.623108716804138 0.722237748396283
C39 C 0.832067404098228 0.535781278228585 0.730703330654146
C40 C 0.791784930692068 0.484033948382145 0.689944473824562
C41 C 0.757244204660049 0.520845005004681 0.641555553697317
C42 C 0.783555614626433 0.389831023027919 0.698722062292008
O13 O 0.821342571239258 0.444159611231555 0.998312027242037
O14 O 0.985041458781730 0.427113302384017 0.828953489929724
C43 C 0.884980944018377 0.399900717608262 0.965676740920161
C44 C 0.901940209415849 0.432265350814901 0.913244257849744
C45 C 0.967826529832331 0.390875783706676 0.879483117634785
C46 C 1.014907315892133 0.317374792703820 0.896998775881871
C47 C 0.996469322635657 0.284896713140004 0.949508718811191
C48 C 0.931260300357074 0.326651660909665 0.984059799794699
C49 C 1.048015045698488 0.207284465282704 0.970092983247473
O15 O 0.079459338208037 0.338547200070936 0.754959855412266
O16 O 0.249005914797344 0.352274199033250 0.582883496431359
C50 C 0.107974585420011 0.382309069728317 0.708635716451677
C51 C 0.166305328752902 0.343417632347529 0.669335894936160
C52 C 0.192100723169170 0.389302670223560 0.622588577579596
C53 C 0.161115244317648 0.472715285240895 0.614966786016366
C54 C 0.103099665907245 0.511087514042381 0.654815918186901
C55 C 0.076690088186728 0.465512713390379 0.701840373013387
C56 C 0.065664534520429 0.599712832566846 0.647051019074764
H1 H 0.483861683613936 0.077145761601316 0.804127271517643
H2 H 0.565790171187083 0.019233754120737 0.938424413437010
H3 H 0.683732236824005 0.033772224709174 1.003773040815069
H4 H 0.773466711689694 0.222025397509213 0.942492273264183
H5 H 0.602821263941611 0.180367192638876 0.796775631320545
H6 H 0.698147009584952 0.313532124811598 0.808697217082080
H7 H 0.805069589084396 0.253295573101379 0.812975150115408
H8 H 0.776445170122990 0.325588560543566 0.866001481177177
H9 H 1.004567559972317 0.033759749389076 0.668137545995676
H10 H 0.802054817134366 0.102635796613828 0.470103016345466
H11 H 0.920154579411806 0.014190682443658 0.586990426719306
H12 H 0.847630897610648 0.239959792505521 0.496356686069912
H13 H 1.002223849200557 0.259965720523882 0.649235284145450
H14 H 0.972611423098410 0.371912394349077 0.529153303014975
H15 H 0.959391163962665 0.386738657717463 0.601111380631241
H16 H 0.856468736210765 0.381055193488352 0.557801558933168
H17 H 0.469239650736408 0.330856607809072 0.720911764630869
H18 H 0.250266937910626 0.347280405327827 0.950482103101242
H19 H 0.400873908698460 0.246416353521176 0.851511184860670
H20 H 0.223792141401772 0.463304728031869 0.889332623725528
H21 H 0.367633075343744 0.447495377381146 0.732809499857713
H22 H 0.315675680965499 0.599893174479617 0.799993280960498
H23 H 0.197593260090293 0.572824427346083 0.820528774778092
H24 H 0.235470285807286 0.555078469618987 0.751495378690940
H25 H 0.503873963019590 0.443615289220498 0.661281867837254
H26 H 0.661103153397157 0.452504961668933 0.494431996127629
H27 H 0.574123739416782 0.457637751651763 0.575863098399028
H28 H 0.656872969443404 0.225810126308299 0.494740163636795
H29 H 0.532451177438832 0.217282627542371 0.656787336311282
H30 H 0.560276074531698 0.085832955304163 0.606062843217571
H31 H 0.682518327533057 0.099470217690872 0.587337780174271
H32 H 0.594661750466635 0.088889641224608 0.535529891897644
H33 H 0.441838005188414 0.192883845860264 0.752613665844705
H34 H 0.216858419974844 0.155384900266076 0.561053919159197
H35 H 0.476828602373889 -0.017890138828708 0.704079164002049
H36 H 0.307740970604601 0.031396077849880 0.559048777480513
H37 H 0.327308686480943 0.219867244401544 0.687056485574292
H38 H 0.491291348542809 -0.078022502135304 0.581530804926322
H39 H 0.369891678602436 -0.111051391521285 0.576233869412084
H40 H 0.438321296824673 -0.134677903867182 0.636136483317950
H41 H 0.728568213861657 0.705237811723533 0.584242820607747
H42 H 0.918877384827231 0.643909092679035 0.788215793856619
H43 H 0.804691311776861 0.729163647030015 0.669559540016793
H44 H 0.858325950097477 0.507661214248277 0.768733353828791
H45 H 0.725950194102931 0.481164230510949 0.609643141008909
H46 H 0.783582857139930 0.355089615110674 0.659692357749466
H47 H 0.715711575316888 0.374596595633897 0.719765203730856
H48 H 0.842499711444344 0.365831041524285 0.724322938908274
H49 H 0.805850997173057 0.411950499673523 1.032921865622627
H50 H 1.024439180481301 0.389676101145795 0.804189492684740
H51 H 0.864216148088247 0.488425575419252 0.898790394001155
H52 H 1.066045842187109 0.285776073259876 0.870032626835789
H53 H 0.918300923474143 0.302737064307342 1.025376233067031
H54 H 1.098808789969223 0.224281393612844 1.002940613490027
H55 H 1.088217077061653 0.175643239431328 0.937297719847364
H56 H 0.997272341320020 0.161372532590315 0.987709730672131
H57 H 0.095266859704360 0.276662410473827 0.751463838402618
H58 H 0.255013273938763 0.289644449066250 0.589321380301341
H59 H 0.189600486425885 0.278219664555818 0.674767401326440
H60 H 0.181384441391782 0.507172909105963 0.577989423802078
H61 H 0.030344394181027 0.494680583080594 0.732461665948792
H62 H 0.103586925701535 0.632910746059286 0.614019792590399
H63 H 0.072970669600863 0.637091175705945 0.684928285248408
H64 H -0.011359066399537 0.598496840985448 0.637017652458358
#END

data_SCCHRN03_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 9.417968127910225
_cell_length_b 6.855010115089464
_cell_length_c 12.018608530071720
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 104.114152842246099
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.711240170109836 0.770116520262678 0.346634388007144
O1 O 0.580256057494638 0.652538619029599 0.335109844831270
O2 O 0.749303955339621 0.831754564973157 0.242052208187460
O3 O 1.024352339259494 0.688512343654685 0.606701378236316
N1 N 0.854666205078318 0.654136408076049 0.433245331895331
H1 H 0.895220846483770 0.518953170081034 0.411960843813941
C1 C 0.778882883883248 1.233569275290438 0.620062190857432
H2 H 0.799075400554909 1.340878984550091 0.688759992205003
C2 C 0.867124166595552 1.067901593669236 0.629756546137001
H3 H 0.957377059606175 1.044988010975116 0.704485681161609
C3 C 0.837166818554363 0.932775281795166 0.540795574925771
C4 C 0.721635433285364 0.964601174447058 0.444860363128238
C5 C 0.916363142684960 0.749196032781466 0.533512320626995
C6 C 0.664577134008893 1.263872019457186 0.522688901778281
H4 H 0.598303046257800 1.394897814448699 0.516800343804437
C7 C 0.633629263496914 1.129155791095819 0.432515225610810
H5 H 0.545664234921240 1.153004921166243 0.356276380248440
#END

data_SLFNMD01_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/a'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z
3 -x,-y,-z
4 x-1/2,-y-1/2,z
_cell_length_a 7.305988337119253
_cell_length_b 18.790870344054877
_cell_length_c 9.312510718225379
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 99.658092475203446
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.940589338522396 0.318461621609872 0.586195801176649
O1 O 1.115311017653967 0.341859624251639 0.544837229063962
O2 O 0.945860243058738 0.268980411597183 0.707129177745419
N1 N 0.820534067335326 0.272783504389477 0.448491266753594
N2 N 0.533833622725997 0.577125914620360 0.708504507467602
N3 N 0.801577561218764 0.223967557689159 0.219409667629968
N4 N 0.818580700311595 0.350738120633940 0.251578580159320
C1 C 0.815677539578089 0.394297497479437 0.617500100755451
C2 C 0.906248257719953 0.460256735007109 0.630408233506037
C3 C 0.812485959347708 0.520759065232106 0.661462719137672
C4 C 0.624172141834205 0.517189180291705 0.679545413790669
C5 C 0.535969490027642 0.449707756281085 0.668778421048506
C6 C 0.630177067935280 0.389179938338676 0.638520083118569
C7 C 0.814462795059812 0.283814049848539 0.299632454863062
C8 C 0.804497168624893 0.358902556183117 0.105901031289403
C9 C 0.786197890700235 0.300286584513499 0.013124462123514
C10 C 0.786764654778238 0.232327434716849 0.074037080384731
C11 C 0.805351234156417 0.433416381901854 0.049293971476396
C12 C 0.772655064021126 0.167021912126864 -0.019163100172956
H1 H 0.769413079590972 0.225215232369108 0.480337880819909
H2 H 1.049723889016945 0.463753640781871 0.613947209257012
H3 H 0.882286679910829 0.572123829486242 0.666980896102042
H4 H 0.391174264294689 0.445392855729516 0.682311431964165
H5 H 0.560006359232725 0.337909753845290 0.632275774107867
H6 H 0.392947214796788 0.579127638981591 0.697164957831844
H7 H 0.599680961016836 0.625413840087657 0.711757896030198
H8 H 0.775085977763267 0.306553116134267 -0.103922735599602
H9 H 0.925930452837544 0.462700975975171 0.106223912538305
H10 H 0.680859228263259 0.461879229683154 0.070014177950711
H11 H 0.806108086373362 0.434290740995077 -0.068033915879249
H12 H 0.627380093853062 0.149346939274008 -0.042770801628820
H13 H 0.854847463682013 0.123526869716947 0.037396068090966
H14 H 0.816977645231259 0.178316127693416 -0.123347353377913
#END

data_CBMZPN01_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_cell_length_a 7.489704391789481
_cell_length_b 11.018252369967714
_cell_length_c 15.391185673517928
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 116.622376580242559
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.176026880808381 0.889576554626499 0.167742695988821
C2 C 0.226208312898616 0.949803650359355 0.255178819165379
C3 C 0.424609360905927 0.951535346515543 0.326688057175496
C4 C 0.570302916300004 0.892963749136861 0.309990117872900
C5 C 0.685649609682243 0.776904491938180 0.208227360012989
C6 C 0.699753981286688 0.761797628348608 0.124194705551413
C7 C 0.624652575816674 0.837256492162924 -0.039616158496320
C8 C 0.495337455779865 0.882067420102110 -0.130474063108744
C9 C 0.291808001171312 0.892895054888860 -0.156849890711658
C10 C 0.219975029734399 0.858511974799606 -0.091286739819823
C11 C 0.349536336314182 0.811085386351774 -0.000443169436459
C12 C 0.556175483785259 0.801815153429408 0.028129596386814
C13 C 0.523803140503074 0.832274974134418 0.221866996339001
C14 C 0.322124755603937 0.829841720096995 0.151153452612701
N1 N 0.269072256306771 0.765938099966139 0.062019441709680
C15 C 0.157091447905471 0.659831641027226 0.040574217140625
N2 N 0.137748441022856 0.598218570594994 -0.039403927794657
O1 O 0.078740946273150 0.623629215970469 0.092877515328552
H1 H 0.022107923835219 0.888093893714706 0.111934375045499
H2 H 0.110473177697157 0.995788375257357 0.267130780054341
H3 H 0.465905410426534 0.999720896861946 0.394774434537634
H4 H 0.725202499358844 0.894696937304982 0.365163251074812
H5 H 0.817443988454280 0.754213781715573 0.275423420609657
H6 H 0.839801078137093 0.725968200527525 0.128895535719434
H7 H 0.783078677756768 0.827775851439263 -0.019719138768306
H8 H 0.551741931224249 0.907560378018493 -0.181833755152506
H9 H 0.191172705981491 0.925017044184825 -0.229272362711080
H10 H 0.061614457865295 0.865541810550304 -0.110350720295303
H11 H 0.060216342160465 0.517039480268269 -0.057347976122149
H12 H 0.206573182512089 0.627488380899050 -0.079108342011504
#END

data_CBMZPN03_edited_opt
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'R -3'
_symmetry_Int_Tables_number 148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -x+2/3,-y+1/3,-z+1/3
11 y+2/3,-x+y+1/3,-z+1/3
12 x-y+2/3,x+1/3,-z+1/3
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -x+1/3,-y+2/3,-z+2/3
17 y+1/3,-x+y+2/3,-z+2/3
18 x-y+1/3,x+2/3,-z+2/3
_cell_length_a 35.792881297076590
_cell_length_b 35.792881297076590
_cell_length_c 5.045777350456510
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 120.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.260660104719529 0.209353152844516 0.199191013571419
C2 C 0.286908114762433 0.236210937676539 -0.002747986632280
C3 C 0.288814380964647 0.275436189778339 -0.051629922006063
C4 C 0.264703767919290 0.288118950192087 0.103122556999377
C5 C 0.238598167392622 0.261175747043712 0.304182737781905
C6 C 0.235088551688133 0.220821790446812 0.353200628187952
C7 C 0.204364713123046 0.192209787028705 0.549579137716508
C8 C 0.181470399581765 0.148544956863417 0.541884337729424
C9 C 0.182900683675335 0.120420547563245 0.338832228313047
C10 C 0.145320239374188 0.080930239405190 0.282525466828926
C11 C 0.144732735871246 0.053425785954115 0.085779029487746
C12 C 0.182170510803697 0.064352813856809 -0.058603606378242
C13 C 0.219855713249447 0.103067258846338 -0.005519764496758
C14 C 0.220488563166467 0.130790369098261 0.191798162893293
C15 C 0.292351412076719 0.169991784950235 0.403287978109906
N1 N 0.259749189011483 0.169558938063005 0.252272859460612
N2 N 0.289674140625851 0.131555662344126 0.450319346503980
O1 O 0.322460596008865 0.204748854014448 0.492864711241224
H1 H 0.079353365807792 0.305289588864522 1.123740220797997
H2 H 0.013045447010232 0.309144112154748 1.210876832309859
H3 H -0.052979119632636 0.265492223184552 0.933691638540425
H4 H -0.051135258423894 0.219986898250741 0.574349804768034
H5 H -0.011489917414990 0.196508483059553 0.292434243809058
H6 H 0.024439736298055 0.156771917457339 0.306645271904027
H7 H 0.044059609990373 0.116302257992871 0.602316559887355
H8 H 0.092003578669936 0.115189434746172 0.955196564279418
H9 H 0.139069555870589 0.181925671798160 1.212059557818762
H10 H 0.136996587923124 0.249254110407204 1.116978649879834
H11 H 0.180517617899192 0.310817920173666 0.415021275718973
H12 H 0.162008096008617 0.266405158392662 0.636543204403287
#END

data_CBMZPN11_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.067237420992687
_cell_length_b 20.802114783553716
_cell_length_c 22.490744482535582
_cell_angle_alpha 84.192045096400150
_cell_angle_beta 88.156112940134761
_cell_angle_gamma 85.441829007809588
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 1.194519280624000 0.782979944886121 0.020851162647972
O2 O 0.155942565930067 0.562757605843140 0.451639385990586
O3 O 0.531100747156715 0.194071402300853 0.836231905331043
O4 O 0.301159892214236 0.070787116191900 0.523382138073195
N1 N 1.086306652698448 0.740073236760103 0.115194552493369
H1 H 1.218622232940374 0.767222233901125 0.133993674275882
H2 H 0.978109046659068 0.709161038146002 0.141478011947660
N2 N 0.951383607978289 0.693637451549981 0.032103730695737
N3 N 0.247491781840125 0.453022278957962 0.460302136455502
H3 H 0.108392202408369 0.447106608567532 0.494693120371543
H4 H 0.354951892717745 0.414274968227866 0.445984296986567
N4 N 0.430534599743806 0.517851419514575 0.381107947517740
N5 N 0.525763872403328 0.127107312600104 0.923226617377124
H5 H 0.620368245137288 0.159806768463575 0.945062246406573
H6 H 0.465758317438125 0.086225158487460 0.946032362530271
N6 N 0.348067564273175 0.096757220675076 0.836427760235611
N7 N 0.273406170632091 0.017980954613900 0.439838053092977
H7 H 0.421337142169070 -0.016572313231161 0.454529089006974
H8 H 0.188435249400512 0.016150881999388 0.400054444448342
N8 N 0.045342562903780 0.119111539684041 0.446363455439357
C1 C 1.082968484697255 0.741404442132036 0.055082747437972
C2 C 0.884029784798591 0.636076588837411 0.067688959745962
C3 C 0.670347857174776 0.638581690110608 0.108382444270614
H9 H 0.551388652705424 0.684166483140563 0.111059322824393
C4 C 0.611693234677624 0.583438349681430 0.145322459674820
H10 H 0.445635030057625 0.585503278209202 0.177070584507472
C5 C 0.766067395128749 0.525327872245712 0.141135802473277
H11 H 0.719157885094252 0.482158979558158 0.169829384079573
C6 C 0.979198813528113 0.522736146499265 0.100761833540406
H12 H 1.100073238292064 0.477386567992604 0.097783264790247
C7 C 1.042367972498422 0.577674147312816 0.062698573125075
C8 C 1.266531848427584 0.572320279159164 0.020941373064402
H13 H 1.418365088404208 0.533811264882287 0.034104780248906
C9 C 1.298345933920428 0.606017905554710 -0.033183783364975
H14 H 1.472612782247731 0.592168838032224 -0.060167542655130
C10 C 1.108224085874534 0.653734611848096 -0.062800985216325
C11 C 1.090566448799502 0.658326944535640 -0.125463013163244
H15 H 1.231580947353313 0.628739494215471 -0.150746150642849
C12 C 0.894372546090784 0.698698773173195 -0.154949815402056
H16 H 0.883015104230511 0.700357123767011 -0.203354860114575
C13 C 0.711899166435222 0.736310810688470 -0.122529705028851
H17 H 0.553721872959689 0.766807969352575 -0.145286146175721
C14 C 0.730821189232285 0.734250976380991 -0.060677836084590
H18 H 0.589117764699026 0.762513717298943 -0.034419541421902
C15 C 0.929649191408715 0.694137710915129 -0.031247407746756
C16 C 0.271905734843571 0.513091490012454 0.432601487880831
C17 C 0.516298915268302 0.462779871635225 0.350276251822818
C18 C 0.724308040815071 0.419705117299312 0.372374893252727
H19 H 0.825972964152141 0.430302561863710 0.411760161208816
C19 C 0.799142318773461 0.363900802829640 0.344597554802133
H20 H 0.959962710198510 0.330310197102748 0.362296967804777
C20 C 0.666591462180976 0.351451662731262 0.293900084244472
H21 H 0.723301557160987 0.307778920882536 0.272119829771683
C21 C 0.460774069604468 0.394456913906375 0.271618331903629
H22 H 0.355799639509653 0.384565341550501 0.232359310253832
C22 C 0.381486360028936 0.451292368189377 0.298764923397077
C23 C 0.166561395335990 0.494821907549719 0.273185380968751
H23 H 0.029783599919686 0.472174501927311 0.246799478409366
C24 C 0.130773227908764 0.559945721750184 0.274122932246409
H24 H -0.032461358066252 0.584990504406665 0.248373893866076
C25 C 0.305168330637012 0.601462877317571 0.299704260213398
C26 C 0.332021056486662 0.664452518603301 0.271862362735802
H25 H 0.208702436134329 0.681884513433079 0.233908739120789
C27 C 0.515799271035412 0.703718204966374 0.290770258192965
H26 H 0.537525909677756 0.751317810778732 0.266911479008537
C28 C 0.674309739899561 0.680943671626004 0.339334835905173
H27 H 0.820431727434235 0.710991533413383 0.354272557792308
C29 C 0.646312004691732 0.619569056642869 0.368841882502100
H28 H 0.770855519000997 0.601267362773166 0.406276589791464
C30 C 0.461787277994017 0.580410085484145 0.349648022016945
C31 C 0.470965077433773 0.141985124285095 0.864685216604785
C32 C 0.314677655684851 0.032572834065558 0.863478838960410
C33 C 0.111461061220546 0.021715035755312 0.905922037857053
H29 H -0.026304323727407 0.062339256863981 0.915970180868628
C34 C 0.085359951107784 -0.040335972670658 0.934182277691179
H30 H -0.074235087052048 -0.048639213383887 0.966917185215207
C35 C 0.262928193392951 -0.091958546893026 0.920299193919399
H31 H 0.241392643844774 -0.140296094916687 0.942661975973247
C36 C 0.464678733285685 -0.080955065041612 0.877939417027896
H32 H 0.605447601031200 -0.120760594929784 0.867190790747142
C37 C 0.492474802743985 -0.019063280782637 0.847671988673212
C38 C 0.696182196813517 -0.011274636408676 0.801061388955275
H33 H 0.864887729445719 -0.047214201056089 0.804891775500025
C39 C 0.685347854941503 0.030732317793370 0.750953368977545
H34 H 0.847322306258669 0.025643668871069 0.718134121855050
C40 C 0.468588640951754 0.077923800108618 0.732718220207131
C41 C 0.418804951505771 0.092662548492648 0.671420955396165
H35 H 0.550648083287087 0.070295412837559 0.638959877240006
C42 C 0.204439547691247 0.134246788664422 0.651664420529026
H36 H 0.168127518953188 0.142815726229015 0.603987154505453
C43 C 0.036028130514843 0.163397479547770 0.693276329103457
H37 H -0.133144018594151 0.195837959804904 0.678320970248435
C44 C 0.083313961489280 0.150683468925151 0.754164789509263
H38 H -0.048541542048788 0.172564978041197 0.786882196785027
C45 C 0.298343443952027 0.108760094387830 0.773743973579762
C46 C 0.211993841436507 0.068595084789186 0.472307784786083
C47 C -0.011155751057605 0.126093082156273 0.384068257437956
C48 C -0.196535366944532 0.088715092380922 0.362165966478050
H39 H -0.302084909135990 0.055907957310609 0.393508887477897
C49 C -0.245594952680030 0.093519041204270 0.301182680816709
H40 H -0.390633226405815 0.064342723269635 0.284463885252786
C50 C -0.107857200322244 0.136069017124665 0.261800278985109
H41 H -0.145067057349366 0.140239615211084 0.214057527961842
C51 C 0.078798756466175 0.172668486176940 0.283527483560092
H42 H 0.190676430005080 0.204636906578928 0.252704027123960
C52 C 0.128882135502287 0.169664597249466 0.345010825709671
C53 C 0.318172686316470 0.211215038180578 0.365374217370047
H43 H 0.467961215341764 0.226455532462895 0.332110522963867
C54 C 0.314068496495899 0.237340493858583 0.418212104643755
H44 H 0.461368029296237 0.271716608822387 0.423724759608274
C55 C 0.115804400910174 0.230392165311659 0.466130217689929
C56 C 0.049823405127609 0.282491360927621 0.500588325074288
H45 H 0.160436753907154 0.325435003695582 0.492824111906995
C57 C -0.154861280066353 0.280638100137005 0.543227852126294
H46 H -0.205290679071717 0.322716916978183 0.567624274635105
C58 C -0.296459076652910 0.225427664264245 0.553110045419684
H47 H -0.458579297251121 0.223606618857702 0.586001073366273
C59 C -0.230685248097325 0.172429108238719 0.520843384869855
H48 H -0.341828882597425 0.129550699896431 0.527743566086206
C60 C -0.024665204021163 0.174511030583178 0.478288495696341
#END

data_CBMZPN12_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/2,y+1/2,z
3 x,-y,z+1/2
4 x+1/2,-y+1/2,z+1/2
5 -x,-y,-z
6 -x-1/2,-y-1/2,-z
7 -x,y,-z-1/2
8 -x-1/2,y-1/2,-z-1/2
_cell_length_a 26.784199763015170
_cell_length_b 6.819572567896745
_cell_length_c 13.999714793709241
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 109.592277538133246
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.071923757517810 -0.008434621867476 0.040531091754519
N1 N 0.014057505876482 0.179233303766230 -0.082587346960973
N2 N 0.105416197451683 0.231111259272015 -0.036236742191571
C1 C 0.063507023799502 0.127759538593011 -0.023342298376847
C2 C 0.158670333882989 0.167680560955624 0.015219139464957
C3 C 0.182672589081933 0.207160870800758 0.118338720640433
H1 H 0.160600838802024 0.289643237020072 0.157541469332938
C4 C 0.233432738588202 0.137655748838805 0.170297218803970
H2 H 0.252011180187333 0.168685489845892 0.250761142731453
C5 C 0.260476780643669 0.028828249810883 0.118542873459634
H3 H 0.300350760691677 -0.024624366766241 0.158305187466858
C6 C 0.237146458027762 -0.006255389860540 0.015477289161594
H4 H 0.258901960161074 -0.085843268226569 -0.025422113764810
C7 C 0.185946757650795 0.063359708740809 -0.038992135001071
C8 C 0.164594964619009 0.028221249118985 -0.147387624973729
H5 H 0.182547691187097 -0.094863320018162 -0.173636930491930
C9 C 0.129557186962525 0.137921675385010 -0.220119128123804
H6 H 0.121828965937378 0.094172134090483 -0.298801825175762
C10 C 0.105423333654439 0.321489928193427 -0.206172833750249
C11 C 0.091163758678851 0.459831117325583 -0.285808825505956
H7 H 0.096700711661364 0.419597655977280 -0.356971990230603
C12 C 0.071569615991978 0.643779800546606 -0.274219633568819
H8 H 0.061385041086199 0.748942994152289 -0.336317910287200
C13 C 0.065933550554847 0.695590752766216 -0.181759457807728
H9 H 0.051149650575163 0.839858608765702 -0.171713366578648
C14 C 0.078806992395519 0.560994511537280 -0.102479065002442
H10 H 0.073697637571809 0.599838297312140 -0.030892490672354
C15 C 0.097227255463204 0.374073346370646 -0.114935512782274
H11 H -0.017806231913391 0.115637674101471 -0.068256175238865
H12 H 0.007827339710267 0.295796753697376 -0.129887392783693
#END

data_CBMZPN16_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
5 -x,-y,-z
6 x-1/2,y,-z-1/2
7 -x-1/2,y-1/2,z
8 x,-y-1/2,z-1/2
_cell_length_a 9.248893975324171
_cell_length_b 10.208427922362963
_cell_length_c 25.006196557931897
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.352281754691744 0.184144108386473 0.535080232672470
N1 N 0.549275230679387 0.120295514113997 0.584698260958759
N2 N 0.577945106042527 0.215937787262352 0.500388409364904
C1 C 0.459423728609364 0.072976290996490 0.626871872760836
C2 C 0.460875518070634 0.136517401576607 0.677061451973554
C3 C 0.784876425449746 0.023547391061621 0.562792464516218
H1 H 0.731686712600619 -0.040723039757352 0.534023247516845
C4 C 0.368720896943285 -0.033800534942452 0.617514706785128
H2 H 0.369980250331628 -0.079726125641989 0.578256914916857
C5 C 0.702166925444066 0.111540581697515 0.592771544040607
C6 C 0.685056047948060 0.275391651851729 0.667797211509848
H3 H 0.742554451852262 0.360120507343972 0.683763527893339
C7 C 0.767483746544305 0.194373125917306 0.630989598959522
C8 C 0.919103366706429 0.192176220862766 0.635334060399277
H4 H 0.971641261675347 0.258504754977459 0.663382615533808
C9 C 0.934616937193895 0.020394191069301 0.569285453402587
H5 H 0.999223645930224 -0.048350018498787 0.546178673546275
C10 C 0.553833285580806 0.247774551004970 0.688981966603005
H6 H 0.516461241802249 0.311530174987281 0.721199837617370
C11 C 0.486619885728059 0.174741376512317 0.539384812863796
C12 C 1.002004608173563 0.106360936719283 0.604987267870012
H7 H 1.119144296290927 0.106202124736973 0.608880990017645
C13 C 0.364286346335123 0.090715246098060 0.716540292291822
H8 H 0.361693666881205 0.139856427491292 0.755185053982116
C14 C 0.275811778710533 -0.078117956723107 0.657349727921700
H9 H 0.204131428210073 -0.160175380379503 0.649152567351375
C15 C 0.273027886765566 -0.014743402709239 0.706914538773578
H10 H 0.197857948685567 -0.046420816982868 0.737824861998277
H11 H 0.531315431096335 0.268313076974468 0.470534934106992
H12 H 0.687096210736999 0.226949951625174 0.504266340865173
#END

data_VETVOG_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 4.278967827183863
_cell_length_b 9.709239651211803
_cell_length_c 17.956287148031318
_cell_angle_alpha 78.520446574850993
_cell_angle_beta 88.889053628535734
_cell_angle_gamma 80.341934584431954
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
F1 F 1.429568896350431 0.890106368809683 0.096810347021366
O1 O 0.781815467802405 0.337584547349758 0.470619396604281
O2 O 1.117618039676881 0.262253868655096 0.383534941526360
H1 H 1.229541482925583 0.314467959852214 0.336570304934411
O3 O 1.306727869068240 0.435959023801004 0.277874865801825
N1 N 0.751420024866417 0.761758367558191 0.359753031709367
N2 N 0.999454251647011 1.113258554159589 0.143088158305492
N3 N 0.741441591184660 1.388470596049483 0.057536568878561
H2 H 0.733560630463458 1.490891822132319 0.028934337808520
C1 C 0.769395056232305 0.625211969724758 0.396001880709442
H3 H 0.628772157221122 0.607131554565818 0.447191704278633
C2 C 0.948494732641779 0.511967837441453 0.370573893782251
C3 C 0.939723096951414 0.365063229228976 0.412987190219925
C4 C 1.133578844249470 0.536993120087749 0.303119682368909
C5 C 1.108872725216443 0.684259860937546 0.264295645046586
C6 C 1.275531973609036 0.721570877602707 0.196875920985044
H4 H 1.437475725378933 0.639246256456613 0.176088021336750
C7 C 1.243355275917245 0.860183209976411 0.159150019295421
C8 C 1.035558206391828 0.973653770724180 0.182935116077426
C9 C 0.877164974396592 0.935647986155665 0.251083823007568
H5 H 0.713848211195871 1.017679306872440 0.271134897690999
C10 C 0.914030413541878 0.795007816536556 0.292279562223889
C11 C 0.937285918029138 1.137740900273462 0.060327426932927
H6 H 0.697020205115621 1.116963106955227 0.050921755909439
H7 H 1.108084952246082 1.063614954245867 0.035521487056814
C12 C 0.961563976419986 1.289655750479701 0.021809709605199
H8 H 1.210855250568742 1.305467686634079 0.026163413099155
H9 H 0.898203510651277 1.304274280219044 -0.038543130753734
C13 C 0.836547756607836 1.371811731758877 0.137032655096988
H10 H 0.675877567849606 1.445856804827372 0.164758344796292
H11 H 1.081046872110948 1.391435348180839 0.143358543830759
C14 C 0.809992430386545 1.222084984696311 0.179334486111516
H12 H 0.896483752765145 1.208837092979353 0.237867116887154
H13 H 0.557732688123187 1.209508874237737 0.181016894650476
C15 C 0.552074876639555 0.875680677349200 0.391494211030916
H14 H 0.409528970820599 0.821745988786565 0.435646225917421
H15 H 0.388517764142790 0.938073291248007 0.346112837474917
C16 C 0.740417461754591 0.970108056475691 0.424125936437269
H16 H 0.900723980716746 1.019846110301853 0.383133895804399
H17 H 0.879368704325409 0.908675185756956 0.473933463216714
H18 H 0.574883543734990 1.057130772681810 0.440810222337585
#END

data_DIBBUL_opt
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.012873115371997
_cell_length_b 16.806062479164360
_cell_length_c 5.081085740620672
_cell_angle_alpha 97.838781154073402
_cell_angle_beta 99.851979686677055
_cell_angle_gamma 95.058203368645792
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.653922557227079 -0.092760377744296 0.086133132855996
F1 F 1.161990991222337 0.411798154170068 1.305879279252239
F2 F 1.191069466505297 0.284781407158615 1.340035242258861
F3 F 1.304444776130423 0.350617365596587 1.088629987866182
O1 O 0.511258256410940 -0.092779954605626 0.107273219076149
O2 O 0.693060334712653 -0.109508221047260 -0.177531456621868
N1 N 1.032906091200770 0.234740599622833 0.829283957048789
N2 N 0.931438123728857 0.233556221722583 0.613855484258093
N3 N 0.715807697782874 -0.159284661106531 0.261596035812053
C1 C 1.066691823248194 0.313413319847877 0.928327594871170
C2 C 0.988540980734075 0.362581044848277 0.779799499199019
C3 C 0.900514181864020 0.309787374799785 0.573979899757381
C4 C 1.180002457484477 0.339293013336300 1.164088563303747
C5 C 0.801559400949829 0.330868588379025 0.354415695831356
C6 C 0.696233168643274 0.276628863529885 0.186835492420015
C7 C 0.607903703654220 0.302335771682386 -0.019148432817106
C8 C 0.619445086667161 0.382674317643344 -0.066576276704702
C9 C 0.722628177101298 0.436950898960595 0.103989210285350
C10 C 0.811907013900315 0.411683231334264 0.308470602287375
C11 C 0.525145753227326 0.409256709705088 -0.292436261584248
C12 C 0.865394453228914 0.155584322834121 0.481454531567892
C13 C 0.754359510838458 0.122043351870434 0.578106779899732
C14 C 0.690152865023870 0.046015824856830 0.457305222017139
C15 C 0.737967438731027 0.004733321077175 0.241226833461608
C16 C 0.849325511150748 0.038205254234967 0.145442026517695
C17 C 0.914395045654842 0.114422339064294 0.267113800850613
H1 H 0.992875740530016 0.427652256521879 0.818395269332358
H2 H 0.679684946886636 0.214073994994527 0.217310392030742
H3 H 0.526351792018785 0.258897591297761 -0.142323892892837
H4 H 0.732888114289846 0.500134240366442 0.075760196888732
H5 H 0.891622312049065 0.455480947282616 0.434465490029768
H6 H 0.528112551810183 0.475207968645085 -0.267145198551035
H7 H 0.553809478953101 0.389187461630900 -0.488129953201347
H8 H 0.419773099554667 0.382922251230504 -0.304743249004918
H9 H 0.717368994243621 0.155473934298041 0.744486936566287
H10 H 0.603784104791228 0.019836963037531 0.532160431451265
H11 H 0.882363848900210 0.005558326082610 -0.027385910174352
H12 H 0.999433276745231 0.142509827242146 0.191680767569384
H13 H 0.702929713104668 -0.151010291568043 0.459357735279113
H14 H 0.810052657169765 -0.174527705413661 0.229996710622619
#END

data_FEGLEI_edited_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/a'
_symmetry_Int_Tables_number 14
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 11.505440547078699
_cell_length_b 13.228281427826637
_cell_length_c 11.684019350931980
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 108.992100084249913
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.330449121900944 0.586349249973258 0.900954178441664
O2 O 0.456106739328124 0.526014161047548 0.803931986566166
O3 O 0.297825521119447 0.104593517426368 0.952257596047222
C1 C 0.357858743236422 0.406450527296328 0.890036504486209
C2 C 0.268881808694758 0.380547501740360 0.943715337292790
C3 C 0.247641031547724 0.280470259173039 0.965667126761479
C4 C 0.315032913192283 0.203040700523863 0.933334383670431
C5 C 0.404195321542970 0.228258771517707 0.879512513590531
C6 C 0.425188689417337 0.328500970442985 0.858781246585045
C7 C 0.378504848859708 0.512867076631355 0.867165169929128
C8 C 0.481808177412537 0.630363594220890 0.778624975169896
C9 C 0.583639850325829 0.627521043909338 0.723598017197279
O4 O 0.165653215621050 0.522173058568974 0.596471475827096
O5 O 0.041820486919104 0.462618324820231 0.695749745571138
O6 O 0.183532621335350 0.041555137486579 0.528295544864648
C10 C 0.135741184578770 0.342470564077159 0.605225876316449
C11 C 0.221894099125004 0.316608307092327 0.548007677723128
C12 C 0.239575182246526 0.216761631534126 0.521990032860623
C13 C 0.170908767244657 0.139615885330809 0.553017357685710
C14 C 0.084900882347446 0.164654028865557 0.610699695407107
C15 C 0.068098220290034 0.264691219049609 0.636269107786353
C16 C 0.117531279386617 0.448817345443739 0.630511425112436
C17 C 0.019185417293088 0.567487192308991 0.722707584057501
C18 C -0.069186840425076 0.565466001903180 0.793937507798877
H1 H 0.215207308448687 0.439392727129218 0.968004283281561
H2 H 0.178890865490958 0.260732029877784 1.007522269154779
H3 H 0.456038119755002 0.167812995753097 0.855332891546333
H4 H 0.495560803889107 0.347948854897743 0.819104009681700
H5 H 0.276357622573359 0.375056492986783 0.524143715621492
H6 H 0.306893738541849 0.197033017351661 0.478336116962696
H7 H 0.031812161673675 0.104371877930296 0.633441697142646
H8 H 0.000386759393336 0.284061739746713 0.679269874437662
H9 H 0.242471985455485 0.096189237356822 1.003141899863803
H10 H 0.243760243030565 0.033159311921271 0.482592328248565
H11 H 0.507923571058736 0.672595358596873 0.864002189208442
H12 H 0.396486792893887 0.662867279514314 0.717185192860186
H13 H -0.018622485948765 0.607854888898387 0.636540008887687
H14 H 0.107916624884625 0.601599323194498 0.773381477311849
H15 H 0.607975965772714 0.705053061218665 0.706814295798037
H16 H 0.665744482482581 0.591300226995936 0.785440814912384
H17 H 0.556161283630398 0.586584582199872 0.637485167916500
H18 H -0.091037144846246 0.643401812542412 0.811955437948857
H19 H -0.155106636782623 0.527473370242377 0.743103757262429
H20 H -0.029234010438390 0.527421771661313 0.881252134964550
#END
