# 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 salt crystal structures
#
data_XOZWAL_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 10.716682339124915
_cell_length_b 9.963337665712157
_cell_length_c 8.240927024264588
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 98.992624015965035
_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 0.351881160378472 0.402149784874362 0.098665660773397
O1 O 0.039078836632294 0.806539328922598 0.222029238981014
N1 N -0.029035219177614 0.590863393545857 0.180469421778742
H1 H -0.099189173479012 0.619491356780907 0.088252728695355
H2 H -0.021626050087755 0.490941276651543 0.208127029959927
C1 C 0.048699342883257 0.684399048180771 0.256342062123465
C2 C 0.248148773113253 0.732415623609569 0.443597842823385
H3 H 0.240895582252208 0.835231751836782 0.399689925151673
N2 N 0.359888156365153 0.566541073591107 0.610322461500640
H4 H 0.439860592004141 0.537828647583076 0.690681006111144
C3 C 0.155307379146757 0.638050755440105 0.385815109414500
O2 O 0.438022379821757 0.286679896759027 0.123330431123346
O3 O 0.397211824713152 0.505614318640067 0.223368838300363
C4 C 0.166392274224162 0.507180592323344 0.447724289567607
H5 H 0.097349262547949 0.428945965031009 0.408060190440377
C5 C 0.351355933894727 0.694214952937330 0.556195140183861
H6 H 0.427616732681263 0.761424016360834 0.604993547637792
O4 O 0.348593966915991 0.458065263402496 -0.066201394284850
O5 O 0.223316242192956 0.359783128404293 0.119586838932422
C6 C 0.270440457161047 0.473873203481154 0.561763302205995
H7 H 0.286302233057810 0.374812701130110 0.615399555227224
#END

data_LICLAL_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 10.870438703113329
_cell_length_b 9.713505282346640
_cell_length_c 8.321253858523221
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 98.568553167540173
_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 0.243202494757217 0.525168639780557 0.447355415398760
H1 H 0.243036401231543 0.626344689555775 0.407219861408840
C1 C 0.338747302415868 0.486782104229244 0.559646586522967
H2 H 0.406678345687727 0.567026389767276 0.600142859112459
C2 C 0.345080083083435 0.352286106633063 0.616759481233422
C3 C 0.447182973884001 0.301658197717430 0.744367005030736
N2 N 0.526250622970851 0.393597699775450 0.822011228706683
H3 H 0.594662182895816 0.359140527536793 0.910745178553201
H4 H 0.525061057144810 0.496657687747970 0.795844747561901
O1 O 0.453261723845213 0.175633783059105 0.776941419660711
C4 C 0.251230388344356 0.260460449199147 0.553111393080402
H5 H 0.255615741583090 0.154119509004157 0.594446255628645
C5 C 0.152312471566379 0.304792563042489 0.439133391526414
H6 H 0.077925759417693 0.235480017462005 0.390045056098856
C6 C 0.149298245427994 0.440386975519052 0.387929095473024
H7 H 0.075417578015106 0.484322111248512 0.301006641559520
Cl1 Cl 0.162277850786956 0.876164243904193 0.407886833704498
O2 O 0.063919061457017 0.772303868480621 0.377768545826703
O3 O 0.140720594080028 0.987275106228042 0.288577321383733
O4 O 0.284064309060917 0.807441068205144 0.392742687854368
O5 O 0.170271036526034 0.931535097199642 0.572954856681329
#END

data_VUFPIV_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 4.822429644762768
_cell_length_b 14.304246844513218
_cell_length_c 11.437546763822422
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 93.857606736700518
_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 1.097129196489539 1.124374189874737 0.108322554900622
O1 O 1.024945323205254 0.888407391193661 0.528840545775474
N1 N 0.592354932452332 0.863114864219327 0.592644069435221
N2 N 0.672237281194474 0.946966821269452 0.196740891208081
C1 C 0.768774529171219 0.877151280801541 0.509181958661479
C2 C 0.647054130218350 0.880945370864699 0.385191253155207
C3 C 0.766743019216404 0.942604968594066 0.309703766164704
C4 C 0.462418856953034 0.893268911636041 0.150837575242255
C5 C 0.337737100406764 0.830123133711925 0.222485220694606
C6 C 0.429451620137659 0.823665096953738 0.340574727173001
H1 H 0.671111543559918 0.861724408835231 0.678515396277170
H2 H 0.381157063532272 0.864105366064509 0.574244941277195
H3 H 0.932825099255514 0.990637332342753 0.337804788741186
H4 H 0.402089428271772 0.901882179774463 0.058142368882672
H5 H 0.170343339208640 0.785797651524132 0.185840273224058
H6 H 0.331056830763059 0.773328545601308 0.396084547478167
H7 H 0.769784799394931 0.995792877519415 0.144915272484142
#END

data_TAFBUX_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 24.306247065254333
_cell_length_b 3.855797935854927
_cell_length_c 15.519868578080912
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 107.575454416705824
_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 -0.043931981754211 0.988477383556640 0.100925101899356
O1 O 0.248672558845102 0.349280859722650 0.114633246729785
N1 N 0.172963733913215 0.267163167130655 -0.013687486211841
N2 N 0.066078946697439 0.575726114249902 0.145433306813425
C1 C 0.195524724073460 0.328728555009326 0.074589734118198
C2 C 0.154323464100664 0.377492372646758 0.128828681284638
C3 C 0.099812590998036 0.522916533402712 0.092061549321706
C4 C 0.081742421611900 0.486794395459558 0.233361547570806
C5 C 0.135264042497566 0.337550080608884 0.272647022873602
C6 C 0.172150584702097 0.287452306608581 0.220526331309861
H1 H 0.200928217294390 0.226847066022265 -0.051651545821183
H2 H 0.129539583681841 0.214181280931891 -0.042049211867029
H3 H 0.082261919108586 0.610943093926671 0.022166021049044
H4 H 0.051605726617335 0.544889330786804 0.270823273200593
H5 H 0.147754915172778 0.265982445982662 0.343534850964271
H6 H 0.214589384230573 0.174700624449917 0.251231648667046
H7 H 0.025329876022854 0.700976875792944 0.119101630597956
#END

data_VAXLIP_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 6.712411346827610
_cell_length_b 12.484823759766904
_cell_length_c 9.968086474696936
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 113.487182834734284
_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 0.263359756204172 0.238448595900216 0.019246472281520
O2 O 0.231369688668957 0.014377841542020 0.612538336358066
O3 O 0.209664856305540 -0.111069542281161 0.761663133133307
O4 O 0.247200020282992 -0.154622427311504 0.559329974171153
N1 N 0.227771399085991 0.280970963993519 0.229853432359041
N2 N 0.251507131162716 -0.052935565418135 0.321702251430343
N3 N 0.228330329623557 -0.083502468086828 0.646125373851246
C1 C 0.251349214603554 0.210626267079367 0.136446590316223
C2 C 0.260760670010468 0.093174520216519 0.173114124168919
C3 C 0.250369121098345 0.053587753931447 0.300747817775269
C4 C 0.263227440493517 -0.125204253344414 0.224785890437845
C5 C 0.278380493570034 -0.090085919714592 0.097514768395293
C6 C 0.277362822791545 0.019522909023063 0.072187554486545
H1 H 0.222751686087734 0.360505446260254 0.201961930717161
H2 H 0.232189314874709 0.262406250787420 0.331029234709942
H3 H 0.242179540363735 0.102656454243067 0.388754071367509
H4 H 0.259070113813124 -0.209456367955963 0.252019618878904
H5 H 0.289037829414254 -0.148103881190234 0.019631587809089
H6 H 0.286722684938111 0.049455948557562 -0.027557125178733
H7 H 0.245494090178136 -0.083807995670937 0.419500195212028
#END

data_EMINUJ_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 13.116493926017101
_cell_length_b 5.341140744775566
_cell_length_c 11.805996345879301
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 110.118392091713901
_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 0.575898997896919 0.573474273572710 0.506407036403967
C2 C 0.501541583209639 0.604048797166239 0.574856613971005
C3 C 0.904386923886677 0.787054918823315 0.413038749765519
C4 C 0.832521751670163 0.993674949832133 0.343356712706090
C5 C 0.730574509401666 1.043171841698863 0.349808695855876
C6 C 0.704156201775506 1.379879583424258 0.213537959550615
C7 C 0.804404931729857 1.336751403025117 0.202109168353268
C8 C 0.869119316130342 1.143687393088305 0.267961582931428
N1 N 0.868152467853417 0.639575662882962 0.482350335294996
N2 N 0.670595284888025 1.232992848244578 0.286387668211278
O1 O 0.667041240414314 0.665219973512045 0.517171986270459
O2 O 0.506917139122072 0.733029825677767 0.666689127654158
O3 O 0.996094384900406 0.760497310168616 0.402974513124278
H1 H 0.917865664453692 0.492787729641177 0.526244584171931
H2 H 0.791097380842551 0.649173769366310 0.486578099441332
H3 H 0.592371332459975 1.265015423121872 0.299204550919286
H4 H 0.693510374942096 0.935304770103234 0.403989812560283
H5 H 0.649498909402566 1.530232787391503 0.167941483910862
H6 H 0.831990624646709 1.454835446151522 0.143469505598528
H7 H 0.948553464325684 1.107669708270939 0.261607298464155
#END

data_DAYFEP_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 11.852804110407096
_cell_length_b 10.612839494311148
_cell_length_c 12.350757436523246
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 103.149154892355341
_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 0.261266332535212 0.136455283823748 0.892938844539457
N1 N 0.324975833985598 0.340549133501431 0.911272928137519
H1 H 0.369496010775378 0.413239071826583 0.884822260785348
H2 H 0.300293895185164 0.349485078277657 0.986155138174682
N2 N 0.394527545305463 0.193263624690579 0.544426895713806
H3 H 0.418753232501956 0.179253841870030 0.463128275090022
C1 C 0.304743689095947 0.231121623456526 0.857010747426713
C2 C 0.336787945774109 0.222259709935833 0.745912709910053
C3 C 0.351679933754645 0.327938267436954 0.682564549686475
H4 H 0.340782959372479 0.423631547853193 0.709750802060563
C4 C 0.381670074371839 0.310396439160614 0.581509510063110
H5 H 0.397549135383104 0.386860985094313 0.528041823628104
C5 C 0.379983688482409 0.089980224401009 0.603002527284083
H6 H 0.394127356527698 -0.000427399506883 0.567013957921960
C6 C 0.351178008706873 0.101917833383300 0.704949745664990
H7 H 0.343332044561632 0.018874040314698 0.754214165492079
O2 O 0.448855891870607 0.447591327774100 0.364874286857358
O3 O 0.451543884545068 0.142442457134317 0.361898029803588
C7 C 0.477096983707200 0.367293741327793 0.301675768671541
C8 C 0.478243322338253 0.228475602511303 0.300363114192390
#END

data_LACTEO_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 7.657888067668794
_cell_length_b 13.026894233158389
_cell_length_c 9.468300431819193
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 113.931189749362829
_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 0.487814215466320 0.238206306508371 0.825046251345977
O1 O 1.107541448124139 0.140503346069471 1.497844141063625
O2 O 0.521208853983313 0.122090722761107 0.846411898888374
O3 O 0.264971872000897 0.258702817159142 0.731544564864919
O4 O 0.555057425618100 0.302073332144525 0.972500112975052
O5 O 0.591595375663556 0.284544898322398 0.723613583227785
N1 N 1.320483058144480 0.007855242199598 1.565609394549001
N2 N 0.791201554255954 0.027313507552159 1.070267161705159
C1 C 1.167143228792026 0.056773801297484 1.466986431094363
C2 C 1.054143357306810 0.009783510106093 1.312291993867418
C3 C 0.902361197941844 0.066630637901781 1.208583192490787
C4 C 0.818879894909103 -0.067593627684255 1.026677697118061
C5 C 0.967624584441729 -0.127486915786157 1.124910537847294
C6 C 1.086763092289883 -0.088422265538244 1.268853546368512
H1 H 1.398002042333704 0.042750593068537 1.670712829177399
H2 H 1.363476923312503 -0.063216213910192 1.544086748257077
H3 H 0.865598531664700 0.142192851331974 1.236236344756133
H4 H 0.720205555440997 -0.093365118307123 0.913139704579357
H5 H 0.987461289106918 -0.204635565274097 1.090474797554334
H6 H 1.201964536610577 -0.135767995935678 1.348032450661899
H7 H 0.677023179964949 0.072485558598687 0.985903638461628
H8 H 0.205061482937024 0.207360915442008 0.642677834470543
H9 H 0.565533763528829 0.247885994485120 0.619898926819761
#END

data_HILLIY_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a 4.746442397828863
_cell_length_b 23.579218732618905
_cell_length_c 8.277540364271749
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 104.266688321180965
_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 0.455113613690670 0.249134243610139 -0.489187777444566
C2 C 0.331076854331988 0.191186882567667 -0.474643167854614
C3 C 0.198669082969404 0.179611863671357 -0.345059672650245
H1 H 0.186446907594832 0.211291548795297 -0.251504502191374
C4 C 0.085852414884805 0.126222325792730 -0.333723038154893
H2 H -0.014383531580457 0.113480972298308 -0.234269336264795
C5 C 0.232941435394481 0.095491704814292 -0.571508100501913
H3 H 0.238708317681534 0.060085376966167 -0.654709209598988
C6 C 0.353735066478098 0.148167459600503 -0.587024328666137
H4 H 0.461176447773251 0.155087581010274 -0.687116351163278
N1 N 0.101304115072960 0.086358149980922 -0.447297495690101
H5 H 0.004291232911504 0.046641576207272 -0.429736504403468
N2 N 0.285712588148135 0.292874919926960 -0.473599808887371
H6 H 0.356627111193479 0.334025488783982 -0.481379986807323
H7 H 0.074179652946069 0.286043635331110 -0.469730382499877
O1 O 0.705027610345648 0.253305458929327 -0.512733792932148
O2 O -0.472257257135780 -0.030640230748987 -0.657901066669248
H8 H -0.351579504489838 -0.017220774601869 -0.738513251899822
O3 O -0.510732476816444 -0.088044977927885 -0.408021011328100
H9 H -0.737438435227497 -0.084831452194829 -0.451899413340553
O4 O -0.179876401183370 -0.001547123797675 -0.365828843897848
O5 O -0.047257437110166 -0.092060236148352 -0.500471919374093
P1 P -0.292039265465331 -0.052229545378125 -0.480859231616735
#END

data_LICLEP01_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 12.573861885221454
_cell_length_b 6.408616581792836
_cell_length_c 11.242278365614441
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 104.675412567663130
_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 0.997993054692555 0.219780725600962 0.097151626092436
O2 O 0.693656412965904 0.256294022955446 0.196351210326642
O3 O 0.521010616956803 0.262045447962401 0.072135232202491
O4 O 0.604252564646160 0.288184193816821 0.394335817049257
O5 O 0.434377003796771 0.263337244569187 0.266387768038429
N1 N 0.714727828595798 0.712508416041854 -0.054133583979643
N2 N 0.877061062131930 0.148439972890528 -0.086390183428006
C1 C 0.767669100658860 0.536478342772213 -0.068611091721791
C2 C 0.854550585438261 0.464659840382820 0.024728115394528
C3 C 0.886458260317276 0.583852062353329 0.131860850366287
C4 C 0.830273295496957 0.766525564212423 0.143926454660611
C5 C 0.742455767605747 0.828096607742458 0.049004721022972
C6 C 0.914506375260938 0.266731635847598 0.013416565089621
C7 C 0.592391051127042 0.265501292082926 0.179223998985715
C8 C 0.537434962208807 0.274592027897187 0.288622579391218
H1 H 0.557387518081774 0.243017091065553 -0.004260406990350
H2 H 0.646290572357734 0.750664204815986 -0.128928653214942
H3 H 0.806070448809765 0.180300148060394 -0.152356512199306
H4 H 0.919871778781625 0.012681790410045 -0.092616605821778
H5 H 0.737307587672832 0.457242106007704 -0.156100403382786
H6 H 0.955489369346582 0.532844251011850 0.205449477363235
H7 H 0.855066516248930 0.859695041244809 0.226956422598564
H8 H 0.694348113853833 0.967717641989221 0.051338567059864
#END

data_YICJEA_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 10.064848353406061
_cell_length_b 10.010415019157163
_cell_length_c 10.428358178425615
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 112.779276782867640
_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 0.244854363654704 0.591694136755539 0.110286632845773
H1 H 0.228958866142146 0.491192327488272 0.070655355998366
C1 C 0.149673214436428 0.634899456635615 0.162236664474434
H2 H 0.064643838070736 0.564026776782054 0.154998151250121
C2 C 0.164761770139300 0.761080461435183 0.221553091163965
C3 C 0.062235253390122 0.814786910227029 0.281933313076276
N2 N -0.021729517980654 0.727542273409280 0.313527356071682
H3 H -0.089872813135185 0.761738883964998 0.358789005381336
H4 H -0.023505578407081 0.628037191117946 0.292145490893299
O1 O 0.062033846934239 0.937583580661192 0.303603738761505
C4 C 0.280586651153198 0.840791430758140 0.225164120578149
H5 H 0.293806577363596 0.939490100074723 0.272647729973214
C5 C 0.376998426484173 0.792439271988830 0.169877414557940
H6 H 0.468289032030550 0.851412444288389 0.171920177269387
C6 C 0.357043347039788 0.665634820198249 0.111958788361974
H7 H 0.429136091168742 0.621324358555409 0.068353352093523
O2 O 0.371124036007221 0.361003214749131 -0.041122143191721
O3 O 0.197543248687639 0.335997219446963 0.045411306769910
C7 C 0.287743480290170 0.294848225410120 -0.003956912732929
C8 C 0.298322239825899 0.139780797677158 -0.013333806609807
F2? F 0.421322654472935 0.094634413988182 0.091501649661831
F4? F 0.306124250557649 0.100002532795400 -0.135342894093536
F6? F 0.185589764075962 0.073011163300047 -0.001416156728049
#END

data_GAHJAB_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 14.254122790459007
_cell_length_b 7.512968721742981
_cell_length_c 14.613030021380936
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 117.659573928674519
_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 0.536853407295489 0.200758301207731 0.492975496939284
O2 O 0.306666848869815 0.681237051453057 0.795737779652007
O3 O 0.323825340890177 0.172120750364749 0.395991757747231
O4 O 0.259911443016883 -0.031820954697779 0.275350161491204
O5 O 0.587876443145429 -0.096004870280897 0.117918874642194
O6 O 0.421840045121583 -0.166444794644227 0.068747034753284
O7 O 0.739757453817772 0.261427603368320 0.535321803404294
O8 O 0.799587143932846 0.028634352867649 0.487281997145417
N1 N 0.332509580328867 0.069936127299658 0.333114895250845
N2 N 0.508475267774294 -0.099373117552014 0.132244004066627
N3 N 0.726466482257515 0.131550979445412 0.478258663733268
N4 N 0.438604449058580 0.356399255667717 0.587398114195124
N5 N 0.480367811722411 0.657853854775430 0.914616975251866
C1 C 0.529132392989173 0.130140668684245 0.411987926750771
C2 C 0.430455001113886 0.066190774122245 0.326386491404879
C3 C 0.424597022874112 -0.007022244583084 0.237175509856045
C4 C 0.516220873811269 -0.026057776781261 0.226622718514023
C5 C 0.615690901359341 0.018067492129350 0.307278726776776
C6 C 0.621221636076491 0.092766965660082 0.395875286843219
C7 C 0.526055417536338 0.419989044833527 0.668399580884975
C8 C 0.518327583514444 0.504346504997466 0.748870266220898
C9 C 0.418180102417248 0.524375573220016 0.743616547096016
C10 C 0.329236381774042 0.455743589063161 0.658442003820180
C11 C 0.341489307112500 0.370540864562044 0.580809358144055
C12 C 0.397955101015460 0.626515424020655 0.821862812209915
H1 H 0.348473109048864 -0.049084612981920 0.175801305052870
H2 H 0.687298254756638 -0.008490136493160 0.300298181778217
H3 H 0.450266652457813 0.289732057581355 0.530045055800533
H4 H 0.600526640673865 0.401504589419547 0.666189833076692
H5 H 0.590530565299814 0.554300718547723 0.812963812141008
H6 H 0.251129985168968 0.469068267902334 0.653358116867627
H7 H 0.276073186772376 0.312207389357604 0.513508311031109
H8 H 0.555103315310361 0.609595518903742 0.938162286184757
H9 H 0.465585381315329 0.726212917325453 0.967107020250928
#END

data_POVZIK_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P c'
_symmetry_Int_Tables_number 7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
_cell_length_a 10.308068774307003
_cell_length_b 6.003166479121588
_cell_length_c 11.836668173246183
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 117.150694896290247
_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 -0.222202454093110 -0.166703640916677 0.282230454093026
Cl2 Cl -0.221063777932569 0.662495754872786 -0.051450967548976
O1 O 0.014452158338111 0.164348595036713 0.338243876061320
O2 O -0.461855773470676 -0.017069573014152 0.029590488081979
O3 O -0.461066972742648 0.332127872629852 -0.100594380004722
O4 O 0.023135511080807 0.510430102871539 0.199105646492761
O5 O 0.294054373747055 0.986652040972716 0.805459735268663
N1 N 0.208483900789032 0.558510100840577 0.441300751802442
N2 N 0.122243104687444 1.112843273355139 0.613227333574848
C1 C -0.095535650042942 0.195962560807422 0.235709407158513
C2 C -0.223590474258410 0.057054615800289 0.190080455281602
C3 C -0.341669844191615 0.103514556897781 0.077114918347701
C4 C -0.344202470482472 0.302386434210508 -0.002247126702466
C5 C -0.217188370471462 0.436341817714566 0.040760938953422
C6 C -0.093204084478026 0.395099563674920 0.154573051038782
C7 C 0.174003723363568 0.729912473865410 0.495168033091518
H1 H 0.072013429288596 0.813487992502583 0.434699443448917
C8 C 0.265720015949644 0.789335587495658 0.620231876224785
C9 C 0.393601297227090 0.666072853385264 0.686216543135804
H2 H 0.466356581404202 0.705843518677552 0.784759054243192
C10 C 0.426867159657776 0.490439730028464 0.627009685414138
H3 H 0.524936478108921 0.392078960965871 0.677756383615492
C11 C 0.330976661057002 0.438156587235141 0.502623094677919
H4 H 0.345656005395146 0.301960707160683 0.449039259217155
C12 C 0.228645877952329 0.973458102193082 0.687058391257815
H5 H 0.133875542744368 0.514856491009128 0.345778812814745
H6 H -0.532826040228439 0.043997135510734 -0.056018811131129
H7 H 0.076765620256182 1.107349378841176 0.516497437247975
H8 H 0.088458065877431 1.241025412747104 0.651247457122359
#END

data_POVZOQ_opt
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
_cell_length_a 12.990557182746970
_cell_length_b 13.497416187486607
_cell_length_c 7.130702533349916
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 93.515855293492237
_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 0.822195942052546 0.495973394704473 0.621810193166126
Cl2 Cl 0.526511583221001 0.125133790499184 0.671724163534931
O1 O 0.598018644041015 0.486777123554005 0.514592850015389
O2 O 0.870026140667270 0.306338487333029 0.807229627153677
O3 O 0.747759968185340 0.143395717182654 0.806052355700887
O4 O 0.473215738565836 0.328077527377522 0.503640415128898
O5 O 0.425062436975634 0.685509386297416 0.451172655441495
N1 N 0.087242068786712 0.732150084117725 0.126512671045401
N2 N 0.386082690083520 0.523233476410183 0.390672985856205
C1 C 0.634574762948934 0.407455263932017 0.576782749981333
C2 C 0.740474223581059 0.396671519957746 0.644477466991613
C3 C 0.775502071853260 0.311294883434662 0.730743237194345
C4 C 0.707279582530481 0.220652232056576 0.736413180016468
C5 C 0.603971076878859 0.229239306784820 0.662094963634611
C6 C 0.562618269756768 0.316120696667088 0.579247774686760
C7 C 0.169474739889687 0.792266108056759 0.155909468158906
H1 H 0.158459604635958 0.869232598550057 0.112570364306367
C8 C 0.260272981452876 0.754486158086029 0.237207097590747
H2 H 0.327246608848088 0.801657794999782 0.263810336129910
C9 C 0.265998907355878 0.654151262616955 0.286468031546365
C10 C 0.179798735077937 0.593598257862289 0.250744260792192
H3 H 0.180216926920600 0.514906601972033 0.284909031351336
C11 C 0.090082968156011 0.635330012470245 0.170188621810993
H4 H 0.019113803762505 0.594134109187270 0.141317951993233
C12 C 0.366032875192864 0.619630395757645 0.382735811499554
H5 H 0.019627635562327 0.764476730490802 0.063666173588086
H6 H 0.890359253330807 0.243407647205063 0.878331630162367
H7 H 0.456450479166000 0.498839261106032 0.447845560854682
H8 H 0.336197605686415 0.470248493004952 0.338255922813104
#END

data_IPOZAO_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 7.767421387537624
_cell_length_b 25.078215105667208
_cell_length_c 8.033640377722081
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 117.806246499721027
_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 -0.156308109328664 0.280263083424779 0.135185558658493
O2 O 0.386998146182449 0.102420178679507 0.160826088852277
O3 O 0.704189273103934 0.058906745531149 0.442281618616582
O4 O 0.682142164603888 -0.024996984933603 0.504205953588040
O5 O 0.300623765588490 -0.144016028279797 0.017509641792581
O6 O 0.043341527403818 -0.115741682235476 -0.234902561244505
O7 O -0.001272843024747 0.115324089134327 -0.151663965703807
O8 O 0.105880533295692 0.089029068512550 -0.347586882653104
N1 N 0.271477959811149 0.203457516718807 0.060605775715973
N2 N -0.123732473115482 0.356107165706433 -0.004851311099600
N3 N 0.622242157662023 0.014711498073154 0.398399095400261
N4 N 0.193487568906323 -0.107618011064700 -0.083820246319201
N5 N 0.090483442955370 0.084386351729498 -0.201740177461822
C1 C 0.348408756806718 0.054413567811264 0.107158059049568
C2 C 0.453222720709600 0.008241103482003 0.216354946081358
C3 C 0.399844805520082 -0.043665318045424 0.154346327113039
C4 C 0.244686315228998 -0.053225487421175 -0.022191036785541
C5 C 0.401434047641352 0.230501885570022 0.025814025086974
C6 C 0.381018380004325 0.285046536749091 -0.002522057618963
C7 C 0.226463499119169 0.310899692001050 0.005353773852042
C8 C 0.094720046672667 0.281857880869738 0.043770194415977
C9 C 0.121468732267564 0.227178451431724 0.071159217070651
C10 C -0.073368053873843 0.306103061674383 0.061382793114359
C11 C 0.140083551299721 -0.011109667410217 -0.141843914724033
C12 C 0.192505809134916 0.039943929958358 -0.076306619934743
H1 H 0.518063188397957 0.207434868027007 0.022106467330652
H2 H 0.486241496322477 0.306714150084398 -0.029368791593343
H3 H 0.211174844805562 0.353786756223471 -0.016854827535649
H4 H 0.025232480910857 0.202208203299903 0.101920543437603
H5 H 0.480117886168259 -0.076831119011194 0.244058123634394
H6 H 0.020017777331731 -0.018976161504541 -0.281110038827494
H7 H -0.241837700979098 0.372606596156208 -0.002231958654169
H8 H 0.291733504398056 0.161940619952255 0.082471340968963
H9 H -0.076213720712776 0.374365109478889 -0.089620993031933
#END

data_JAWVUZ_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,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 4.845754795278364
_cell_length_b 16.955587617457990
_cell_length_c 20.714290837218460
_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 0.712175570501385 0.429284303647225 0.138139321313725
H1 H 0.827346930318770 0.427251221619370 0.092413889783049
C2 C 0.538231833248112 0.353037444096279 0.143971129519865
H2 H 0.415487781130782 0.346922957273361 0.099406889088036
C3 C 0.528964494067803 0.503193137341864 0.138425914591305
O1 O 0.367053229839200 0.514008819363760 0.090255316121740
O2 O 0.551859434580781 0.547957834145517 0.186521758275598
C4 C 0.735657877079442 0.282429477744522 0.148216632863233
O3 O 0.884375604326334 0.273946874193151 0.095236448300704
H3 H 1.034288378028824 0.223125202867432 0.098603353186203
O4 O 0.751569141035151 0.240310690325814 0.196408198427238
O5 O 0.900697215255497 0.434572597959332 0.190818163956005
H4 H 0.843549911600644 0.482897221707123 0.214065485925825
O6 O 0.366937439413896 0.352713925746658 0.199181021623455
H5 H 0.203904986715596 0.388106085894047 0.193639333137946
N1 N 0.052728334911059 0.636958949897935 0.120515099834894
H6 H 0.197804537443213 0.589182083452992 0.115024226185515
C5 C -0.095969586194187 0.654132527326394 0.067646453186591
H7 H -0.047799755769235 0.621350927875545 0.024050139599979
C6 C -0.294270409943720 0.712320445239850 0.069880099196986
H8 H -0.412177099492955 0.726703832010729 0.026980774582817
C7 C -0.340862776302707 0.753003429411269 0.127627570377355
C8 C -0.181799462622672 0.734005968804318 0.181827606824126
H9 H -0.207489688863387 0.763765805841327 0.228010919159865
C9 C 0.016435115247303 0.675160739974988 0.176682060824014
H10 H 0.151391686780835 0.658387615645049 0.216255689724638
C10 C -0.565347326273768 0.814755135196585 0.126024398692624
O7 O -0.688687469798010 0.825177613256562 0.073092865335344
N2 N -0.628092888140146 0.853937157223849 0.179315340804938
H11 H -0.790237290991168 0.893473902878150 0.176287169973978
H12 H -0.528633283092643 0.847338730891480 0.222963094987770
N3 N -1.768509670341360 1.162451200700138 0.098240148532700
C11 C -1.710121514535125 1.124451051406967 0.153343109673537
H13 H -1.829228071068224 1.142414501241925 0.195298965295529
C12 C -1.509659902938447 1.066163771307159 0.156569885160743
H14 H -1.463195839300532 1.037328972902072 0.202156115515295
C13 C -1.367431661347668 1.045491018058774 0.100493292333090
C14 C -1.430406679977687 1.085049265695470 0.042984478170518
H15 H -1.325384570994552 1.071825656863214 -0.002285770938017
C15 C -1.630625143200735 1.143637183951911 0.044016918474782
H16 H -1.681071614557403 1.177061698270946 0.000644613772270
C16 C -1.151766120097315 0.982071256862477 0.105909682802415
O8 O -1.079741311572732 0.959049919228966 0.160785032652718
N4 N -1.046767577070352 0.951803764723745 0.051314131164321
H17 H -0.907886255743922 0.905825690980697 0.056905699929479
H18 H -1.093558300570924 0.971649544319474 0.006038332758254
#END

data_POVZEG_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 9.383726866197026
_cell_length_b 12.336988174588885
_cell_length_c 11.520357387937041
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 109.634899038220865
_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 0.474202273465796 0.180291384220737 -0.083264534220252
Cl2 Cl 0.446032008879269 0.580804617173683 0.254239063595624
O1 O 0.719674497927326 0.258449380621790 0.147383433081787
O2 O 0.243054665652022 0.359653877080246 -0.136051412738949
O3 O 0.233918255701062 0.521301580678537 0.000227065618749
O4 O 0.708040236196106 0.426764271393434 0.291469853985169
O5 O 1.020415540214886 0.486973240920675 0.263173862868017
N1 N 0.966709521032209 0.309280063249500 0.379765268983115
N2 N 1.191881806658489 0.552426205223777 0.442255896486909
C1 C 0.603772287442493 0.315485232146425 0.112650243743550
C2 C 0.476258723414618 0.294886725124475 0.002903582158682
C3 C 0.359770020499991 0.367672079955210 -0.032709471874973
C4 C 0.349037080543783 0.463107905117511 0.045543719723642
C5 C 0.464906042572187 0.477347943948868 0.159326195035512
C6 C 0.595722441324650 0.412806042642075 0.195571617653798
C7 C 1.082416592020717 0.375118792016357 0.441726128229904
C8 C 1.175350256520853 0.344137761419381 0.558383834342173
H1 H 1.268861367710687 0.395350983935221 0.611250611963481
C9 C 1.146717079334562 0.246866325651283 0.608508893602599
H2 H 1.219219344938764 0.223119673344514 0.700234904682611
C10 C 1.025407847099096 0.181965105638813 0.542202134793644
H3 H 0.998640009238388 0.107042231778671 0.579775334615543
C11 C 0.935049745357028 0.216063009912513 0.425940204231267
H4 H 0.836330517500032 0.171620404316153 0.369114383400929
C12 C 1.096448709429477 0.477750121192701 0.374569097573202
H5 H 0.889052195608058 0.337040795534581 0.297462483755736
H6 H 0.177767973515476 0.425014420792966 -0.138510721328793
H7 H 1.213843534951606 0.621728948893503 0.402117737645552
H8 H 1.244581942576323 0.545055029556981 0.535457993976109
#END

data_EYIXAL_opt
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'I m a 2'
_symmetry_Int_Tables_number 46
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/2,y,z
4 x+1/2,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,-y+1/2,z+1/2
7 -x,y+1/2,z+1/2
8 x,-y+1/2,z+1/2
_cell_length_a 6.235208474237192
_cell_length_b 9.034719952511653
_cell_length_c 17.555528777286970
_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 0.250000000000000 0.342819023638293 0.344700245195995
H1 H 0.250000000000000 0.381041767605064 0.403521468131297
C2 C 0.250000000000000 0.444459126367668 0.284925176275262
H2 H 0.250000000000000 0.562226665671766 0.297746533318244
C3 C 0.250000000000000 0.395147839101933 0.209844063566570
H3 H 0.250000000000000 0.472540005775911 0.162088827848757
C4 C 0.250000000000000 0.243935295950768 0.196262611422258
H4 H 0.250000000000000 0.195235902383381 0.139240067194798
C5 C 0.250000000000000 0.192519786772738 0.328267948907159
C6 C 0.250000000000000 0.071717102778123 0.386671580401772
C7 C 0.250000000000000 -0.168518653415485 -0.003515471513686
C8 C 0.250000000000000 -0.267108766926012 0.061111708978940
C9 C 0.250000000000000 -0.135718290341170 0.112643803443594
C10 C 0.250000000000000 -0.037269813050000 0.043498112302658
N1 N 0.250000000000000 0.148235941436840 0.254734279413005
N2 N 0.250000000000000 0.110371560612131 0.459358899239328
H5 H 0.250000000000000 0.027266886436417 0.501344188858364
H6 H 0.250000000000000 0.218762428711973 0.476684314371227
O1 O 0.250000000000000 -0.185438969987061 -0.077683542444338
H7 H 0.250000000000000 -0.295520743059107 -0.094819450808395
O2 O 0.250000000000000 0.099632456992420 0.032030875014825
O3 O 0.250000000000000 -0.119627370576447 0.183040531505552
O4 O 0.250000000000000 -0.404546896349362 0.070418851295036
O5 O 0.250000000000000 -0.060075285635683 0.362622753738010
H8 H 0.250000000000000 0.034886670548473 0.239922966074961
#END

data_VEQHIJ_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 6.904433362168557
_cell_length_b 17.370880580486450
_cell_length_c 10.918139584901354
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 102.442366920661300
_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 0.351941933112861 0.255452480384305 0.273267193634340
O1 O 0.246632657983793 0.072645930956066 0.415521928191877
N1 N 0.877937974945968 0.056841481936322 0.283165278291408
O2 O 0.189703163188858 -0.031876928744184 0.131061614510849
N2 N 0.217558276467855 0.182110406028579 0.295227754597019
O3 O 0.276031205915583 0.326960675563964 0.317471266172564
N3 N 0.191254039935222 0.070457994794530 0.000860559027504
C1 C 0.320108431451870 0.134069745350723 0.382249804077439
O4 O 0.377958915249425 0.258071912246949 0.144104888916049
C2 C 0.529845832917318 0.158678217500330 0.434427890443476
C3 C 0.605700768793718 0.098931727859813 0.126207023823528
H1 H 0.547228761967013 0.141250443687603 0.054520437712482
C4 C 0.572528207876486 0.227246673720067 0.379317258628422
C5 C 0.576767698728463 -0.012294633560354 0.252527156594056
H2 H 0.490860458395876 -0.059839075107085 0.277027323984639
C6 C 0.277281204000126 0.023987680422236 0.093883052094434
C7 C 0.800586152750291 0.106701127522995 0.191270803045136
H3 H 0.900403502851241 0.152208600738429 0.175237805243660
C8 C 0.755971797406482 0.263161754994267 0.408947040748255
H4 H 0.785917538741494 0.316143539690345 0.363034714610591
C9 C 0.490777092507178 0.038517010476013 0.157075310789873
C10 C 0.859929995403391 0.160246957492992 0.559966986790913
H5 H 0.974719977360812 0.136013411298069 0.634114920576380
C11 C 0.901158690672197 0.228162222017734 0.501424159722479
H6 H 1.048674233143581 0.253299681901899 0.527661737829314
C12 C 0.771097664017482 -0.001544984614276 0.315226711809783
H7 H 0.842013639698526 -0.038023279881851 0.392726033657812
C13 C 0.675366432173821 0.123911383153629 0.525740596678625
H8 H 0.647207392441410 0.069371111149550 0.567773055507862
H9 H 0.262356978180281 0.113924994641599 -0.034301308314155
H10 H 0.047982982058551 0.057722426202387 -0.047386466591398
H11 H 1.030318394186337 0.064565215464761 0.335039082285692
#END
