# 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 VIGDAR structures
#
data_conformer_1a_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 46.401292660708762
_cell_length_b 9.949490342853533
_cell_length_c 5.082605172149322
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.720008432475069
_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 0.040611579062368 0.567526437670622 0.361373442237963
F1 F 0.253766250104842 0.659440225694038 -0.004517662313726
F2 F 0.223644842154842 0.699147375575953 -0.351694514258564
F3 F 0.222068533530866 0.823981521487403 0.002521632607382
O1 O 0.039025319199856 0.641911692230603 0.607377709021753
O2 O 0.030579736259331 0.428789124303043 0.350355281099418
N1 N 0.164894028718868 0.525826551746841 0.139781749039827
N2 N 0.177637271042901 0.635756435021798 0.042264268090486
C1 C 0.205064212675049 0.598978209745815 0.025451478318017
N3 N 0.022516639036907 0.652098621389998 0.135467962465645
C2 C 0.210398094530668 0.466228044318498 0.110259173136843
C3 C 0.183988321981505 0.419394563636166 0.181692407125720
C4 C 0.225849049159709 0.694872605979940 -0.080716788986804
C5 C 0.176677108327361 0.283617983780389 0.267393857164327
C6 C 0.153556582436049 0.211336892530374 0.140762397856738
C7 C 0.147707832624602 0.081069339503176 0.220614140733665
C8 C 0.164406149848366 0.018925881037619 0.428846570171446
C9 C 0.187556108615856 0.091636141198912 0.553327731507888
C10 C 0.193761898775592 0.221563820266934 0.473451956049605
C11 C 0.157970408607307 -0.121743752373070 0.513762516024200
C12 C 0.135529702218843 0.537203100559558 0.197348878726879
C13 C 0.124982996644860 0.465200233577556 0.405636518598209
C14 C 0.096009271475802 0.475748450179288 0.453658540031630
C15 C 0.077816929700300 0.560847672072532 0.296448126969409
C16 C 0.088529343181325 0.636560999609117 0.095368388814996
C17 C 0.117427892307611 0.624391735737108 0.044752964971831
C18 C 0.063598136113279 1.192420958780685 -0.001130942821487
C19 C 0.049198213246599 1.069286495706117 0.017384026336669
C20 C 0.056365754491638 0.965480127603848 -0.150784701707222
C21 C 0.077491066026151 0.987300889846275 -0.324481850203258
C22 C 0.090508920437768 1.113494186264784 -0.327762770814888
C23 C 0.027430028264762 1.043236007300680 0.212086886098262
N4 N 0.083754509902250 1.215041403221248 -0.169911472778629
N5 N 0.017392777114091 1.145536539894914 0.346724715778902
O3 O 0.019177699554626 0.924253788392090 0.249487129020632
H1 H 0.058928839257721 1.276987813568683 0.125044023947113
H2 H 0.045024060552475 0.870006650499781 -0.148758605187928
H3 H 0.083332037090012 0.908551900748757 -0.458940429986675
H4 H 0.107023639129709 1.134632743039137 -0.463091982761938
H5 H 0.003602458048144 1.123830924541067 0.490456188279587
H6 H 0.023534008098563 1.242900451345046 0.324383020479746
H7 H 0.230356684079551 0.410211292969198 0.112561809841998
H8 H 0.139934821957415 0.256894549126612 -0.019707954774821
H9 H 0.129770209686007 0.026143201197604 0.118430435513229
H10 H 0.200747503118343 0.046232624635428 0.716915117720835
H11 H 0.211715529713269 0.276563474524463 0.574315742817356
H12 H 0.135294533883072 -0.148445480324325 0.460535482660045
H13 H 0.171214727139284 -0.194501962704419 0.414371435275505
H14 H 0.162688439548752 -0.135375926332141 0.727023030630931
H15 H 0.126087525974358 0.680959897507881 -0.113654333103222
H16 H 0.074264585033423 0.701068069786591 -0.028488448345557
H17 H 0.087963035612717 0.416400867685453 0.612638408769486
H18 H 0.139284683206524 0.400872855895122 0.529888514163434
H19 H 0.022748057610013 0.617954296806559 -0.054742986742750
H20 H 0.023091879534679 0.755610860531639 0.160389929992858
#END

data_conformer_1b_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 46.382007224895020
_cell_length_b 9.946222799854544
_cell_length_c 5.080567998665165
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.812359172650361
_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 0.040556824260299 0.567437168780136 0.361375694706221
F4 F 0.222336135752655 0.822893373914389 0.008974898357318
F5 F 0.253857721233776 0.657734772932189 -0.002842946032634
F6 F 0.223509374533631 0.699701617001785 -0.348045787692775
O1 O 0.038999654597341 0.641929171725985 0.607385509907024
O2 O 0.030483231833132 0.428702025670199 0.350411383137112
N1 N 0.164901313484791 0.524945563619907 0.141867275626678
N2 N 0.177672658027516 0.634863525408040 0.044538224162157
C1 C 0.205121014885243 0.598057112724009 0.028566792599412
N3 N 0.022460615131328 0.652055435284542 0.135125398580281
C2 C 0.210443309569214 0.465306023008773 0.113809930532229
C3 C 0.184001557268327 0.418504980797432 0.184581025501499
C4 C 0.225923186286372 0.694060063294388 -0.077039468922292
C5 C 0.176660735370915 0.282694400021204 0.270094771453546
C6 C 0.153557489417490 0.210390077278406 0.142533047368770
C7 C 0.147686756255323 0.080076637944848 0.222103873600475
C8 C 0.164343670017133 0.017901486857312 0.431000239238289
C9 C 0.187470283161028 0.090636833730174 0.556434414366906
C10 C 0.193702924164913 0.220619909173984 0.476793461936754
C11 C 0.157886078101187 -0.122860041863926 0.515413959028697
C12 C 0.135518156594731 0.536458832621206 0.198852406157733
C13 C 0.124938979741621 0.464538699117437 0.407067124513808
C14 C 0.095951331793153 0.475299636650820 0.454591662953782
C15 C 0.077777430533555 0.560511514909563 0.296963641872959
C16 C 0.088522398134440 0.636127215979601 0.095930576782667
C17 C 0.117435497523245 0.623756677270785 0.045827581715134
C18 C 0.063605310026633 1.192285429790616 -0.000491509565560
C19 C 0.049191504998501 1.069135372320414 0.017896807605817
C20 C 0.056348110243781 0.965270937327802 -0.150228936524748
C21 C 0.077475778355660 0.987055911364450 -0.323789526146539
C22 C 0.090508565571151 1.113267514178561 -0.326958591416737
C23 C 0.027414296997902 1.043131939506469 0.212387111385026
N4 N 0.083765676090336 1.214864090927156 -0.169118512716553
N5 N 0.017372395028575 1.145487769526776 0.346851588420218
O3 O 0.019152577827742 0.924105725039860 0.249646077048753
H1 H 0.058940197834186 1.276905406393398 0.125628605154024
H2 H 0.044994426302517 0.869784003028432 -0.148314684545242
H3 H 0.083300314712642 0.908264742363045 -0.458265472844699
H4 H 0.107025067408693 1.134385383402774 -0.462192588852576
H5 H 0.003594006106315 1.123772367336479 0.490626016264461
H6 H 0.023545771243168 1.242863136344124 0.324738051804245
H7 H 0.230416204886727 0.409270842785517 0.116836375913741
H8 H 0.139970367200221 0.255982627507616 -0.018466648248356
H9 H 0.129764126389621 0.025134582996615 0.119197965229456
H10 H 0.200623698189962 0.045212845394475 0.720563781874461
H11 H 0.211640747382164 0.275636390045348 0.578378558503508
H12 H 0.135078934595859 -0.148702065881609 0.465580171693054
H13 H 0.170771849115830 -0.195727413389697 0.412505669513826
H14 H 0.163039946056649 -0.137308287418045 0.728082781431745
H15 H 0.126125112901183 0.680276132580489 -0.112475226974628
H16 H 0.074270879742902 0.700706596163043 -0.028284187077339
H17 H 0.087882873153531 0.416033534588466 0.613562528402289
H18 H 0.139226295553261 0.400139644996254 0.531692969510481
H19 H 0.022662828270551 0.617864207409784 -0.055169371030643
H20 H 0.023029886190747 0.755606270153945 0.160152405992885
#END

data_conformer_2a_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 46.359362861089728
_cell_length_b 10.042514082732465
_cell_length_c 5.014685210879658
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.371208217305465
_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 0.041664142152649 0.427511734742255 0.345175224584201
F1 F 0.254122227009400 0.466304450908567 -0.014222265164985
F2 F 0.224309949551690 0.507763472014664 -0.370871233510179
F3 F 0.222644101868707 0.630474479784077 -0.010911157974524
O1 O 0.037193370020328 0.569775338349751 0.311788389956327
O2 O 0.038723719866020 0.364087718217840 0.602750833975676
N1 N 0.164463513340107 0.337056500860060 0.110846729434885
N2 N 0.177611768804339 0.444987554502226 0.012838924569364
C1 C 0.205152776687773 0.408189605184509 0.006437474936828
N3 N 0.018954772169382 0.352945006620306 0.128337389083200
C2 C 0.210240479005718 0.277473758461669 0.098975057131050
C3 C 0.183540766320640 0.231933737298030 0.164243192827199
C4 C 0.226293234778509 0.502604409645003 -0.096259339516752
C5 C 0.176241184264479 0.097908285171976 0.253206995402642
C6 C 0.153376914815180 0.024852115310158 0.121374363003548
C7 C 0.147893570240983 -0.104559471337049 0.201705785782196
C8 C 0.164726819025158 -0.165325520698211 0.414767784499833
C9 C 0.187579731748004 -0.091722608445280 0.544877090556560
C10 C 0.193407763523490 0.037537235208448 0.465036620511927
C11 C 0.158680239830778 -0.305539251007230 0.497952628057756
C12 C 0.135076840794622 0.352197559729271 0.164673246371148
C13 C 0.123694184682610 0.281832397357064 0.371105462841779
C14 C 0.095094468053193 0.303506757022046 0.423680735970632
C15 C 0.078037105712688 0.395786064475264 0.272279378198860
C16 C 0.089556096651216 0.467331097100430 0.067858196191157
C17 C 0.117965133526778 0.445301732545803 0.013414493341194
C18 C 0.069183145894636 1.036949256115654 -0.039244375475598
C19 C 0.049583712695791 0.938480461765011 0.025115409683749
C20 C 0.050112023804989 0.816315492526594 -0.108303483708165
C21 C 0.070230814686855 0.797723892206762 -0.294264196159375
C22 C 0.089119624938244 0.901461529091022 -0.340676773052724
C23 C 0.027329597580485 0.962787830073326 0.216861500334130
N4 N 0.088634375581570 1.020243389837266 -0.217622656524942
N5 N 0.031331520701643 1.069089163727202 0.381135113854624
O3 O 0.005558520367013 0.889227602277096 0.215245342305457
H1 H 0.068859047288424 1.135912642221542 0.050179610910182
H2 H 0.034895013288806 0.738426841257779 -0.065377463370175
H3 H 0.070542240626785 0.705671823266635 -0.408410220497275
H4 H 0.105190728405036 0.890738925394165 -0.484867270152039
H5 H 0.017383146248798 1.085186399585052 0.529118593414344
H6 H 0.051432432329229 1.108722406768924 0.415721560874835
H7 H 0.230253416080585 0.221782649389542 0.110089125399660
H8 H 0.139736840160608 0.068290753059888 -0.044811454921454
H9 H 0.130195633520583 -0.160219792129723 0.094964915432746
H10 H 0.200855118015985 -0.135912139147313 0.712598421932206
H11 H 0.211172125639225 0.093147413143846 0.570005748276294
H12 H 0.135714534915881 -0.331035583433339 0.452335350139093
H13 H 0.171127792413930 -0.376911654613921 0.388192965410933
H14 H 0.164677191796639 -0.321425552378370 0.712207522829824
H15 H 0.127364176084085 0.500601442157514 -0.143201111999747
H16 H 0.076308479926749 0.540190665415444 -0.047447571072174
H17 H 0.086712230011281 0.250067546998695 0.588450924390442
H18 H 0.136940531213480 0.211921574899553 0.494000214999813
H19 H 0.018007645827639 0.251670871190858 0.152259662956336
H20 H 0.020019990315698 0.380385513454207 -0.067887506497209
#END

data_conformer_2b_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 46.371625821310872
_cell_length_b 10.045060120428667
_cell_length_c 5.014933703913500
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.417658075842681
_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 0.041785728716202 0.426841178233475 0.345464259606382
F4 F 0.222969528554721 0.627452616670854 -0.009935032433572
F5 F 0.254136183476597 0.462371857960059 -0.018911823958350
F6 F 0.223983341181952 0.505963401461075 -0.372252218646300
O1 O 0.037363061984198 0.569082623763076 0.311851795910196
O2 O 0.038820118088127 0.363598383116772 0.603124115855943
N1 N 0.164496256532372 0.335134507904878 0.111313517611431
N2 N 0.177660296142860 0.442806384668726 0.012723626554938
C1 C 0.205165260593703 0.405693127716704 0.005804436740159
N3 N 0.019048248834297 0.352364535970996 0.128569067194429
C2 C 0.210214688869413 0.275028660787348 0.098609068040583
C3 C 0.183527485390545 0.229846204014272 0.164584995383487
C4 C 0.226302507716316 0.499790481614895 -0.097673378978956
C5 C 0.176201742045872 0.095982111582294 0.253977514323665
C6 C 0.153301561125941 0.023040144998838 0.122350283353079
C7 C 0.147811630995989 -0.106315783363468 0.202697137041013
C8 C 0.164672800576977 -0.167152156189739 0.415592884164436
C9 C 0.187548436139394 -0.093640528555662 0.545611229857449
C10 C 0.193384131401031 0.035570167370089 0.465728499416625
C11 C 0.158628563654732 -0.307346319615990 0.498614757508367
C12 C 0.135132163935510 0.350584773201475 0.165236478525045
C13 C 0.123736926295619 0.280405660374060 0.371707372699466
C14 C 0.095158651641471 0.302377537546123 0.424257561839810
C15 C 0.078135776924477 0.394766209195310 0.272783928707076
C16 C 0.089669753483392 0.466147414763396 0.068353063168502
C17 C 0.118055775063989 0.443822217718198 0.013955593244155
C18 C 0.069165924305392 1.036135320560828 -0.038939293444364
C19 C 0.049546487252667 0.937841268987932 0.025494597733629
C20 C 0.050041542029518 0.815629000911822 -0.107669815456499
C21 C 0.070149774390508 0.796814297602234 -0.293440553996701
C22 C 0.089061634158396 0.900385542546061 -0.339936492786304
C23 C 0.027307914815460 0.962404909277113 0.217040766741148
N4 N 0.088606123346572 1.019217515182987 -0.217168279366219
N5 N 0.031364551204869 1.068728002356989 0.381220525728282
O3 O 0.005502995894583 0.889125331587023 0.215308883058437
H1 H 0.068868744530145 1.135127294005012 0.050262976184601
H2 H 0.034806880647103 0.737870181820296 -0.064758455827479
H3 H 0.070431814990866 0.704722792981797 -0.407402069293461
H4 H 0.105127473038272 0.889474933560335 -0.483975874262202
H5 H 0.017443437405341 1.084888666431553 0.529231145181993
H6 H 0.051499551796945 1.107929540849911 0.416290104164920
H7 H 0.230191447822853 0.219115516519959 0.109430832272691
H8 H 0.139645931310828 0.066530826659785 -0.043746574817522
H9 H 0.130091725803025 -0.161907103920744 0.096074272985131
H10 H 0.200842312588957 -0.137877935139811 0.713229408410658
H11 H 0.211174658871141 0.091094979862537 0.570552286687979
H12 H 0.135634566339664 -0.332580391746749 0.454224071167653
H13 H 0.170948204399481 -0.378723277824633 0.387785563944185
H14 H 0.164775761324726 -0.323483328479316 0.712587144220818
H15 H 0.127465515110413 0.498986712165157 -0.142671238146865
H16 H 0.076450612596970 0.539099224478585 -0.047007212257838
H17 H 0.086765347540210 0.249041097461594 0.589012368809226
H18 H 0.136955668409189 0.210404956890780 0.494664421053245
H19 H 0.018117120177451 0.251089570970531 0.152460070288077
H20 H 0.020132533524068 0.379792752418162 -0.067612292709325
#END

data_conformer_3a_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 46.576644825096253
_cell_length_b 9.858796758158279
_cell_length_c 5.112047197477007
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.036241034353864
_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 0.043479505474710 0.513668914799429 0.453017411780011
F1 F 0.252433275605814 0.638730384308691 -0.006622949076691
F2 F 0.222514033369641 0.674709448970803 -0.350398590181563
F3 F 0.220099199165784 0.801410986509384 0.000512394287317
O1 O 0.027251762186933 0.460079851837554 0.218528633483552
O2 O 0.036847393090010 0.648008675625305 0.547249078826467
N1 N 0.165286892958827 0.493695552653583 0.156866616223020
N2 N 0.177035230347215 0.606945610454890 0.057819783848334
C1 C 0.204306355412561 0.572555258402072 0.027325037179278
N3 N 0.040960743809255 0.406195248974588 0.688970330475664
C2 C 0.210484152912830 0.438229837160709 0.104150983994064
C3 C 0.184849155480208 0.387735639553310 0.185921214796614
C4 C 0.224495953817402 0.671502046818348 -0.081174943746821
C5 C 0.178382815830317 0.249845051105851 0.272563108984271
C6 C 0.155566307713847 0.175227353037123 0.150684022524089
C7 C 0.149834794550573 0.044679200954686 0.235958222824590
C8 C 0.166259383466617 -0.015181698818613 0.445495478092890
C9 C 0.189313455121806 0.059386438286446 0.563528196547907
C10 C 0.195472851675920 0.189537029404185 0.477698690406510
C11 C 0.159308611308338 -0.154874077278677 0.539453687370432
C12 C 0.136657848816169 0.500914472515143 0.235574634545196
C13 C 0.128594849778978 0.425517525357910 0.449570585483239
C14 C 0.100277724271957 0.429596180484201 0.520097068060035
C15 C 0.080303750546679 0.511309117460775 0.379177986313313
C16 C 0.088531098425556 0.591829877116438 0.171219929718243
C17 C 0.116733188143875 0.586320294477370 0.099083724692849
C18 C 0.068682872300664 1.152700314294259 0.020412183952267
C19 C 0.050228711140855 1.041159895894531 0.029464981640266
C20 C 0.054662143028661 0.931509577348590 -0.136626446658302
C21 C 0.076454172297769 0.939313337073945 -0.307947362547152
C22 C 0.093263048160314 1.056504707990869 -0.306208778839569
C23 C 0.027344405605409 1.030111631930173 0.218491131376550
N4 N 0.089786006669512 1.161210412098179 -0.143564160997112
N5 N 0.017394680300278 1.144986992237705 0.324664915019519
O3 O 0.018846910598417 0.914823832846979 0.278529428146416
H1 H 0.066819357193409 1.238465936467370 0.153094155286203
H2 H 0.040846648846245 0.842849611161248 -0.131229492676055
H3 H 0.079887764817758 0.856809443396116 -0.443652349980334
H4 H 0.110387006082231 1.067498455732886 -0.439771039887555
H5 H 0.001816471820961 1.132567062497964 0.457901629219336
H6 H 0.019238623075559 1.236264233246646 0.234796513053721
H7 H 0.230506413421345 0.383714084761651 0.095367927746203
H8 H 0.141859661692830 0.219132947528078 -0.008616473601230
H9 H 0.132032437155541 -0.011903710222843 0.138416124936378
H10 H 0.202361469536277 0.015691221371035 0.727448327614453
H11 H 0.213257001181509 0.246370669203154 0.574208075787448
H12 H 0.136666671335412 -0.180547125378451 0.489202800031531
H13 H 0.172284547276166 -0.231249626998199 0.445052444983210
H14 H 0.163717847081213 -0.165122377609653 0.751955529530072
H15 H 0.123540082587216 0.646772503716209 -0.063184386640232
H16 H 0.072937657257881 0.656806486242155 0.063309478868337
H17 H 0.094047754782967 0.366872813634981 0.682123664838985
H18 H 0.144237953364186 0.362965266129419 0.561383130925081
H19 H 0.034768097518508 0.444445953438614 0.863357952704516
H20 H 0.033045594397856 0.313152835557515 0.635643756767092
#END

data_conformer_3b_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 46.576013113760297
_cell_length_b 9.864038919684296
_cell_length_c 5.118012035004392
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.051856438329992
_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 0.043513480336932 0.513905337112647 0.453830364872125
F4 F 0.220222158864243 0.800438837050435 0.000208306711748
F5 F 0.252448712720499 0.637410908249615 -0.008262788195111
F6 F 0.222366574262764 0.673602145141270 -0.350352239626212
O1 O 0.027304349586417 0.460060843428041 0.219713962258295
O2 O 0.036875170933517 0.648289292744955 0.547306077921656
N1 N 0.165319451168780 0.493417785871645 0.158234444089081
N2 N 0.177069525888890 0.606461232477500 0.058758827356283
C1 C 0.204321157907317 0.571878285983366 0.027925415760266
N3 N 0.040979454456434 0.406711973206689 0.689933534805741
C2 C 0.210482640569017 0.437644933651430 0.104945409057768
C3 C 0.184858324885330 0.387416001169768 0.187248611894974
C4 C 0.224497130585482 0.670501202545598 -0.081457254436374
C5 C 0.178364391708133 0.249650775015676 0.273959742876749
C6 C 0.155553542765110 0.175106011947859 0.151928218662784
C7 C 0.149811948666013 0.044609141834248 0.236908265192251
C8 C 0.166212420267340 -0.015270638999503 0.446366446603181
C9 C 0.189244571956087 0.059258706682693 0.564681955723939
C10 C 0.195420021405010 0.189358086510336 0.479096794790072
C11 C 0.159257682591667 -0.154965899483714 0.539812551920435
C12 C 0.136696598148208 0.500785192047601 0.236934041527265
C13 C 0.128625139761913 0.425505087703498 0.450736840628035
C14 C 0.100308200472265 0.429692407572984 0.521160096693528
C15 C 0.080345066644491 0.511428032304990 0.380360182944740
C16 C 0.088583175991027 0.591842540411713 0.172606370905755
C17 C 0.116781552580319 0.586195716272335 0.100541434635195
C18 C 0.068680728404079 1.152776494033550 0.020711731197868
C19 C 0.050223287790763 1.041308773842819 0.029817804266026
C20 C 0.054635835222723 0.931733530846006 -0.136181395106270
C21 C 0.076411145763178 0.939534411380458 -0.307432846288337
C22 C 0.093226443642648 1.056643981470371 -0.305729556592503
C23 C 0.027348161857647 1.030256857294789 0.218702219032599
N4 N 0.089769332059768 1.161281013582458 -0.143196427710178
N5 N 0.017421871232703 1.145034447832072 0.325010294649208
O3 O 0.018830495347456 0.915019602272850 0.278375649931723
H1 H 0.066834745517132 1.238488924784506 0.153293513846812
H2 H 0.040814985022001 0.843137756996502 -0.130761221833815
H3 H 0.079825388693452 0.857084684557358 -0.443048941098900
H4 H 0.110339473442096 1.067623695234252 -0.439219739335809
H5 H 0.001869309867387 1.132602325660560 0.458285983016932
H6 H 0.019329140593633 1.236380090752419 0.235825655725249
H7 H 0.230485319816842 0.383015814243043 0.095924095177094
H8 H 0.141868898574665 0.219010235025271 -0.007356021470007
H9 H 0.132022676401662 -0.011925210624319 0.139167001018921
H10 H 0.202270826212487 0.015568863572852 0.728568061818337
H11 H 0.213195423420215 0.246135086098166 0.575768427284560
H12 H 0.136561807871728 -0.180191327104923 0.491139062924025
H13 H 0.172078836075773 -0.231321889413616 0.443873682003827
H14 H 0.163853238897645 -0.165654933907796 0.751776387572461
H15 H 0.123595689624189 0.646545959957517 -0.061585100230048
H16 H 0.072999642515335 0.656857322941326 0.064824242210624
H17 H 0.094068766422164 0.367025132541682 0.682984561777228
H18 H 0.144259350497652 0.362940117391627 0.562465336011120
H19 H 0.034799525016490 0.445088917790541 0.864009447916849
H20 H 0.033009695440333 0.313781127395293 0.636929392709618
#END

data_conformer_4a_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 45.849293881385989
_cell_length_b 10.296473707019601
_cell_length_c 4.887242986234553
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.368958397140290
_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 0.037435318524114 0.418889958905090 0.330952981978383
F1 F 0.255180473251948 0.455623382938295 0.003492633173678
F2 F 0.228177452903893 0.493511358245534 -0.364923648116593
F3 F 0.222827402658442 0.613771951797206 0.000598825646125
O1 O 0.033491132949212 0.442535543925280 0.623145573491602
O2 O 0.020294702240900 0.313541293419246 0.209734057204445
N1 N 0.163584369671779 0.324303270701880 0.118962154043599
N2 N 0.177696592590109 0.430268855423126 0.021083243423336
C1 C 0.205649014570866 0.395822893364684 0.018157692763196
N3 N 0.031143822056283 0.557940790014779 0.176205384934270
C2 C 0.210208305744672 0.268536467033949 0.112723809126469
C3 C 0.182708858580647 0.222590374097852 0.175163898752676
C4 C 0.227724723006810 0.489097658500547 -0.084471891810314
C5 C 0.175731583698717 0.089737168740856 0.260054641424404
C6 C 0.154918087328088 0.014217137380157 0.117518226340804
C7 C 0.151126026661053 -0.115606690157821 0.186303848802472
C8 C 0.167363462031494 -0.174065254391230 0.399939521830862
C9 C 0.188182722879503 -0.098026346656333 0.539840166542809
C10 C 0.192505030477510 0.031566940713355 0.470450401141869
C11 C 0.162323176012238 -0.313387754753527 0.476922378137235
C12 C 0.133303402020825 0.340193624239672 0.168051921618179
C13 C 0.118299281080606 0.263383523966027 0.354989515424698
C14 C 0.088927469470978 0.287773817918605 0.401679390064006
C15 C 0.074850360490517 0.390897254338934 0.267164997016331
C16 C 0.089806691090214 0.468219849398668 0.082055190474257
C17 C 0.118821609488720 0.441719241901651 0.030517333478889
C18 C 0.071992197448580 1.008901200954966 -0.053068251127693
C19 C 0.048940798982224 0.921560886551926 -0.018359611154745
C20 C 0.047519913777272 0.813053054380456 -0.189521101134653
C21 C 0.069418656887224 0.794273670594869 -0.377624785539821
C22 C 0.091412686749975 0.887039570338950 -0.394749676848783
C23 C 0.027911699773761 0.950075459470351 0.203058619522017
N4 N 0.092766359885540 0.994077563847665 -0.237937582796126
N5 N 0.004098835023190 0.874544612741332 0.224737430430301
O3 O 0.033494466990600 1.040643624632683 0.367011771796107
H1 H 0.073227980495757 1.094680573045534 0.077190702659828
H2 H 0.029390929969052 0.745374878477320 -0.182013891506196
H3 H 0.068929885933410 0.711190535249334 -0.515466391068877
H4 H 0.108650559551684 0.876850119276179 -0.542810516515078
H5 H -0.010501909612486 0.900180011645030 0.374591299028366
H6 H -0.003038557820360 0.816757533049700 0.068332292737079
H7 H 0.230445007107760 0.214882014949859 0.126322850436660
H8 H 0.141723294707029 0.055104523766804 -0.049579692029462
H9 H 0.135153992000617 -0.172966234329509 0.069653867868851
H10 H 0.200988699337006 -0.140488928911207 0.707676826114705
H11 H 0.208799226807077 0.088881450859397 0.582355439237330
H12 H 0.138904758754980 -0.336396327176352 0.473937578435383
H13 H 0.172437720041406 -0.379942935592264 0.331164519123707
H14 H 0.171353242207267 -0.335396854152179 0.681219639427765
H15 H 0.130742632190543 0.500886789772387 -0.112697679086816
H16 H 0.079032288098721 0.548837560176360 -0.021781444382700
H17 H 0.077423000722418 0.225810766978263 0.543605647219362
H18 H 0.128984900975247 0.184584363534863 0.465958526073721
H19 H 0.027445280943535 0.544349228318664 -0.029695673685062
H20 H 0.014162901978841 0.604971351965061 0.265970691548082
#END

data_conformer_4b_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 45.867407824449032
_cell_length_b 10.309480358347569
_cell_length_c 4.893701669618645
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.287337700214565
_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 0.037411078661031 0.418551207424461 0.330022312776972
F4 F 0.222818936657953 0.613143518428884 0.000424066077346
F5 F 0.255159173316025 0.455197183997031 0.003987869051952
F6 F 0.228248664693002 0.492799752311390 -0.364224993414749
O1 O 0.033402911799749 0.442185237377927 0.621799810422456
O2 O 0.020316301194146 0.313309275227459 0.208833481676973
N1 N 0.163565788033819 0.324091342751207 0.118975759121122
N2 N 0.177700142100337 0.429923773060920 0.021370175831352
C1 C 0.205639501296572 0.395473409714477 0.018435897083259
N3 N 0.031143793218066 0.557438569970269 0.175415851806605
C2 C 0.210168310168386 0.268306311454163 0.112708946453634
C3 C 0.182664922747138 0.222453034096164 0.175021219247886
C4 C 0.227733427635404 0.488572994317230 -0.084134960011153
C5 C 0.175677360026874 0.089753867743304 0.259774472665527
C6 C 0.154897172803252 0.014287366684879 0.117452991904704
C7 C 0.151128042704523 -0.115414940256430 0.185980308951328
C8 C 0.167355720219859 -0.173820059033241 0.399126855194986
C9 C 0.188128778860366 -0.097819750560001 0.538918534110672
C10 C 0.192427639995126 0.031656407056323 0.469790796618207
C11 C 0.162357024119317 -0.313060244413804 0.475650000339294
C12 C 0.133285329617882 0.339977581871328 0.167841114147267
C13 C 0.118243984136631 0.263242926355761 0.354397181469802
C14 C 0.088872872714487 0.287602249971360 0.400872482092191
C15 C 0.074830037499644 0.390618792085574 0.266517195296176
C16 C 0.089820683748802 0.467845592913610 0.081746184855073
C17 C 0.118837253598903 0.441381679452488 0.030436748725804
C18 C 0.072003827767072 1.008454823549977 -0.053347859183568
C19 C 0.048923975765574 0.921423225531455 -0.018343810606696
C20 C 0.047454017761938 0.813058638146167 -0.189273799820836
C21 C 0.069324201315546 0.794147082967800 -0.377558321826879
C22 C 0.091347056869624 0.886620125256701 -0.395011900635999
C23 C 0.027913157479129 0.950060438020893 0.203096232841614
N4 N 0.092756579744608 0.993486755919007 -0.238340736866423
N5 N 0.004086358492833 0.874777085240176 0.225030297685410
O3 O 0.033518488881549 1.040495222825804 0.366745329093267
H1 H 0.073284287627688 1.094103680725698 0.076769579298794
H2 H 0.029308884453821 0.745589085146829 -0.181460668370166
H3 H 0.068796349341997 0.711175956899499 -0.515236552844152
H4 H 0.108563103567140 0.876323228904248 -0.543227307486946
H5 H -0.010505486762904 0.900409394352064 0.374875947566186
H6 H -0.003043972556041 0.816969008918111 0.069082324179256
H7 H 0.230389023415700 0.214663368205882 0.126237686059539
H8 H 0.141720201447789 0.055101217666552 -0.049358789781321
H9 H 0.135190343583133 -0.172728803224132 0.069420949042163
H10 H 0.200926953224682 -0.140235939405710 0.706377504747704
H11 H 0.208692046316733 0.088935246758739 0.581550356263856
H12 H 0.138946817174424 -0.335975806712443 0.474440864855882
H13 H 0.172344572447092 -0.379387872613161 0.328904866338281
H14 H 0.171529301002087 -0.335310934813242 0.678881907411631
H15 H 0.130784430616908 0.500486169361934 -0.112502247246677
H16 H 0.079074676356514 0.548379916267300 -0.021977962825614
H17 H 0.077337541910455 0.225707305952998 0.542493084093308
H18 H 0.128902415345110 0.184524650712774 0.465218101906925
H19 H 0.027511100720861 0.543879248533035 -0.030255902395858
H20 H 0.014118422249348 0.604248251469313 0.264844565272276
#END

data_conformer_5a_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 46.670895382142092
_cell_length_b 9.863688532974445
_cell_length_c 5.082037062432978
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.585536522770312
_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 0.042237396805362 0.443609591165060 0.353781278181615
F1 F 0.253983487748547 0.482577345753083 -0.001731008693473
F2 F 0.224106248226819 0.528384084521899 -0.346037944002994
F3 F 0.223266023119757 0.651454477828127 0.012630583461366
O1 O 0.036645136169698 0.586193848825108 0.294461055819922
O2 O 0.038383246463152 0.391740997972085 0.616657519077619
N1 N 0.164779563140502 0.354223334885292 0.134101474953218
N2 N 0.177976575451711 0.463783870986296 0.036064326767183
C1 C 0.205318891577154 0.426046153634934 0.028739288561038
N3 N 0.021657184686451 0.355015213193189 0.147326732468408
C2 C 0.210230963432712 0.293142635576722 0.120827537987229
C3 C 0.183632209820761 0.247216501146234 0.186447156391480
C4 C 0.226406353260830 0.521555469987974 -0.075352617788659
C5 C 0.176208219192066 0.111005778500885 0.274576333963864
C6 C 0.153725392786531 0.036600693178036 0.144131812507943
C7 C 0.148073381968855 -0.094887480874407 0.224299014114064
C8 C 0.164301334235146 -0.155992573588672 0.436367680048258
C9 C 0.186805666606323 -0.081090669808887 0.564594270746701
C10 C 0.192850563543792 0.050081719568865 0.484461457035711
C11 C 0.157958011929217 -0.297843913970790 0.521647120984470
C12 C 0.135513693753404 0.369832014158340 0.187475623013117
C13 C 0.123839889115864 0.298781665978510 0.391587554084699
C14 C 0.095316526016201 0.320545570257466 0.442720417417312
C15 C 0.078816577384858 0.415039472927763 0.292988744160982
C16 C 0.090550623086181 0.487343004364365 0.090708332294128
C17 C 0.118812741461062 0.464240503201695 0.037054177853903
C18 C 0.068898514026768 1.049067043735567 -0.018244802836547
C19 C 0.049348052087724 0.944267365616094 0.019722385779554
C20 C 0.051199485431983 0.826420394851333 -0.131130298282985
C21 C 0.072336782689699 0.818798200266400 -0.309082025677924
C22 C 0.090535617082954 0.929314113569399 -0.333326850956183
C23 C 0.027546913026673 0.965962575710821 0.214663664177594
N4 N 0.089041117228832 1.043414420248735 -0.190509286319059
N5 N 0.012756330851213 0.859774363726380 0.293630622400774
O3 O 0.023338560251514 1.083925720977224 0.300389194758274
H1 H 0.068089403535364 1.141384145233347 0.098460529817097
H2 H 0.036152500552332 0.742909479438161 -0.115914068804423
H3 H 0.073949437371877 0.730036566161957 -0.434204524286422
H4 H 0.107028579034227 0.927458136953825 -0.473785496207253
H5 H -0.001433697007558 0.876733430797111 0.436498889732898
H6 H 0.018877157808106 0.762613190579597 0.259567486624654
H7 H 0.230060688470423 0.236229824864224 0.131455081194173
H8 H 0.140473237565683 0.080941367722261 -0.019867319830437
H9 H 0.130671509447535 -0.151705713749689 0.119023979164172
H10 H 0.199599341354576 -0.125754480871146 0.731127717519513
H11 H 0.210316439778800 0.106883798836538 0.587869482058744
H12 H 0.135102701884729 -0.322582051106584 0.480355157534191
H13 H 0.170106730980191 -0.371568486034701 0.412462078050944
H14 H 0.163954469537779 -0.313309067990278 0.732400260104660
H15 H 0.128377682511106 0.519734503380453 -0.118304591777941
H16 H 0.077581540533332 0.561105780046914 -0.024235732854364
H17 H 0.086437812557106 0.264016802712328 0.600989423278454
H18 H 0.136778732997926 0.227620364589685 0.513135771098274
H19 H 0.023408366916323 0.251230205185038 0.182043701230099
H20 H 0.023507205992450 0.381935359949345 -0.046043017990533
#END

data_conformer_5b_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 46.660034637979841
_cell_length_b 9.857916817917639
_cell_length_c 5.076054802113569
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.683545605257919
_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 0.042294824946250 0.443668987316793 0.355209914958721
F4 F 0.223649007559375 0.652090968393999 0.021630727765068
F5 F 0.254099006740153 0.482513995852435 -0.000891664690681
F6 F 0.223867641988824 0.531894717253297 -0.341626006111849
O1 O 0.036676936654883 0.586330128792436 0.295926885660575
O2 O 0.038487808798363 0.391723058129727 0.618385041163317
N1 N 0.164877426822024 0.354749612255389 0.136765071119048
N2 N 0.178067933263300 0.464480863483164 0.039141676340175
C1 C 0.205430857932200 0.426870861990108 0.032382510460826
N3 N 0.021682614668261 0.354976681606186 0.148477669667257
C2 C 0.210366213453032 0.293889182721640 0.124577032197405
C3 C 0.183754249605305 0.247755976329951 0.189448767955959
C4 C 0.226502774125986 0.522753942049805 -0.070884391240392
C5 C 0.176311425113913 0.111413051922592 0.277095956652742
C6 C 0.153814917121974 0.037159945953854 0.145731588832027
C7 C 0.148098929227951 -0.094370910478274 0.225643742060856
C8 C 0.164275433941311 -0.155668758040324 0.438383394208567
C9 C 0.186804351235356 -0.080957006103122 0.567404039165300
C10 C 0.192916474002242 0.050264530698214 0.487513344650082
C11 C 0.157843403129613 -0.297521454874948 0.523509831855586
C12 C 0.135595416113845 0.370211213333500 0.189652070617785
C13 C 0.123931352791191 0.298985223149442 0.393716399319054
C14 C 0.095398164786239 0.320644762977365 0.444547692059673
C15 C 0.078878863878100 0.415217754995750 0.294587287635503
C16 C 0.090601572538849 0.487690284249058 0.092339604933471
C17 C 0.118875836392594 0.464688893160853 0.038966818932764
C18 C 0.068937181190996 1.049106302577377 -0.017395023244893
C19 C 0.049378711229416 0.944227762491161 0.020133027442912
C20 C 0.051228856586952 0.826377245679077 -0.131052875649076
C21 C 0.072380949020003 0.818816484839963 -0.308824766948619
C22 C 0.090587388845429 0.929407742134007 -0.332621015011684
C23 C 0.027569141661270 0.965879289694259 0.214949732032189
N4 N 0.089089477119515 1.043521429088461 -0.189515606670293
N5 N 0.012701645747134 0.859694226781091 0.293027846167978
O3 O 0.023413085735842 1.083831441629095 0.301346123093803
H1 H 0.068124637912105 1.141432222356589 0.099557577852319
H2 H 0.036170819354595 0.742823145068578 -0.116262527120595
H3 H 0.073993249749643 0.730056055730653 -0.434202577026070
H4 H 0.107089853435739 0.927610469461129 -0.472954124801872
H5 H -0.001491299954587 0.876686255288141 0.435837256860279
H6 H 0.018808827726956 0.762458330055540 0.258977646807457
H7 H 0.230214865102960 0.237033543926354 0.135625803472284
H8 H 0.140594377305010 0.081685790182202 -0.018726267465736
H9 H 0.130684502587653 -0.151056648527372 0.119692043581967
H10 H 0.199558342385950 -0.125801316169103 0.734431344411040
H11 H 0.210394490307070 0.106938610943063 0.591596167612255
H12 H 0.134938000143427 -0.321721698906882 0.482974199577106
H13 H 0.169839604444349 -0.371452394219166 0.413327643710361
H14 H 0.163959662884682 -0.313311133413407 0.734300027226653
H15 H 0.128436661173235 0.520323926226068 -0.116323126382300
H16 H 0.077615233815470 0.561503654761551 -0.022791311185586
H17 H 0.086531493115691 0.263952358508196 0.602763579735867
H18 H 0.136886454398501 0.227776219622571 0.515481463335269
H19 H 0.023463507839121 0.251126457664601 0.183255053786480
H20 H 0.023541347390063 0.381853914951364 -0.045109020806980
#END

data_conformer_6a_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 47.609153121395515
_cell_length_b 9.858627788213290
_cell_length_c 5.059714719166822
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 96.205634458600372
_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 0.044661511312576 0.480341336006388 0.220253479295636
F1 F 0.255304734727021 0.491375880885239 -0.024886911674265
F2 F 0.222388080676475 0.621798046130175 -0.230947581739437
F3 F 0.236902843739861 0.657802397421837 0.188964454299372
O1 O 0.031431197433019 0.453523860931306 -0.048018705613398
O2 O 0.042413730768504 0.616843954818509 0.328868332793794
N1 N 0.167812910974184 0.392612022790167 0.151014509021646
N2 N 0.181809769907902 0.500866970181351 0.063715486427583
C1 C 0.208748783496150 0.461342001428954 0.082404369081001
N3 N 0.032672240291629 0.375850934650006 0.419208166049411
C2 C 0.212553857959691 0.328731461113679 0.181900337708854
C3 C 0.185627350347073 0.284651884253019 0.221944078418506
C4 C 0.230580870885573 0.557313499796559 0.004012332769521
C5 C 0.176862943114668 0.149152362383875 0.299671111078091
C6 C 0.154238930269452 0.080463942664510 0.156965676574712
C7 C 0.147349562970136 -0.050588361709863 0.228807634898076
C8 C 0.162596053367287 -0.117288858230988 0.443499649997311
C9 C 0.185142991996630 -0.048026256871543 0.584669365100104
C10 C 0.192286223518056 0.082929101572905 0.513937201271578
C11 C 0.155405128065200 -0.259742699056288 0.516599377770774
C12 C 0.138499423700712 0.408685448057945 0.173196229268498
C13 C 0.125533445438312 0.344194104141497 0.373613669260104
C14 C 0.096803607656672 0.364121455683057 0.391005550922631
C15 C 0.081429751441471 0.449712172468754 0.210013104924134
C16 C 0.094511439245126 0.515983662057392 0.011678451426238
C17 C 0.123019098686209 0.495420059705211 -0.006909626912690
C18 C 0.065599639381053 1.096072531489198 -0.018297692670021
C19 C 0.049144789441236 0.981313051681085 0.020789223265246
C20 C 0.053531487841298 0.865542720209786 -0.129373367464391
C21 C 0.074079786844693 0.869475114119071 -0.305316776918262
C22 C 0.089294688484847 0.988899640804082 -0.328323178274585
C23 C 0.027834634246315 0.990064961537587 0.216366001255104
N4 N 0.085237224850551 1.101645029646647 -0.187832230956489
N5 N 0.014563378487841 0.877189342982369 0.278309615065963
O3 O 0.022430081304558 1.102755861465574 0.318152531841654
H1 H 0.062552236754123 1.187673864635474 0.094858723230760
H2 H 0.040918174495090 0.774225511678176 -0.115484936526711
H3 H 0.077493441729973 0.782169905122255 -0.429538980496871
H4 H 0.105361438984543 0.995316050655422 -0.466269889371415
H5 H 0.000835694663159 0.884209523812681 0.422754491522504
H6 H 0.021404624730678 0.782968841509086 0.232335651409513
H7 H 0.231865281742513 0.270429959928332 0.212005008662282
H8 H 0.141950583942468 0.128999805823142 -0.010935273116539
H9 H 0.129863973750713 -0.102802718225498 0.114135956797315
H10 H 0.197158654326449 -0.097030760773179 0.753684641914821
H11 H 0.209735320733732 0.135407339954606 0.627471082655147
H12 H 0.132671131477890 -0.279610452635690 0.473909741629855
H13 H 0.166382485414344 -0.332770470679798 0.399441559599882
H14 H 0.161993981745089 -0.280774907600316 0.726895690043364
H15 H 0.133573716118118 0.545390835655318 -0.159771103983449
H16 H 0.082285558278621 0.581539154697385 -0.130517878793721
H17 H 0.086894768265579 0.311504812906884 0.546100745304604
H18 H 0.137614544142319 0.278961658669115 0.516876296550335
H19 H 0.033374385483238 0.402585184801345 0.616125236515682
H20 H 0.029925209431976 0.275695062753337 0.361547663327655
#END

data_conformer_6b_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 47.567159240295986
_cell_length_b 9.862092714792789
_cell_length_c 5.062359582247800
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 96.043831515872498
_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 0.044547979545233 0.479851154059918 0.218017107718512
F4 F 0.236922346574203 0.657967814962504 0.189953241836793
F5 F 0.255472804910111 0.492167821026942 -0.024728231566488
F6 F 0.222539641887607 0.622521357146381 -0.229846339242284
O1 O 0.031405445522428 0.453039991678841 -0.050060854596690
O2 O 0.042292410511979 0.616321016603639 0.326486471814799
N1 N 0.167854588910230 0.392282460077934 0.149849759692250
N2 N 0.181866057445580 0.500671284013557 0.063011752097416
C1 C 0.208846492238709 0.461490942855287 0.082278768760067
N3 N 0.032426421558134 0.375494934262575 0.416734966455054
C2 C 0.212661301000282 0.328938135411417 0.181640587909275
C3 C 0.185702764683695 0.284543242721501 0.221027354850266
C4 C 0.230691703067368 0.557751630388638 0.004546714883575
C5 C 0.176948224065416 0.148981372125270 0.298445643528399
C6 C 0.154372178291335 0.080213655332671 0.155652039965994
C7 C 0.147485695167152 -0.050861772558405 0.227216013884536
C8 C 0.162685321425929 -0.117525036502832 0.441749948720772
C9 C 0.185183091357899 -0.048191063194237 0.582987770102285
C10 C 0.192324613120419 0.082797221655402 0.512524933130289
C11 C 0.155488968549246 -0.259986610125174 0.514599748164042
C12 C 0.138496807067278 0.408155979001429 0.171694885693657
C13 C 0.125445028717646 0.343716809408305 0.371891366750780
C14 C 0.096680099289204 0.363651511931887 0.389059492494955
C15 C 0.081353965257594 0.449140473320514 0.208028251812642
C16 C 0.094519274679553 0.515300279116376 0.009822763375010
C17 C 0.123062404773089 0.494757533839408 -0.008507293288263
C18 C 0.065701264374041 1.095209401847377 -0.019289411723763
C19 C 0.049172991375916 0.980650594973603 0.019749648568936
C20 C 0.053507463609007 0.864966291485997 -0.130778485199258
C21 C 0.074085193095043 0.868781953617230 -0.307004729491961
C22 C 0.089374137442064 0.988014041584286 -0.329949859777979
C23 C 0.027842570330951 0.989542593395725 0.215678463397291
N4 N 0.085365005374040 1.100680826511660 -0.189134282084851
N5 N 0.014561589495411 0.876790475136793 0.278311722288278
O3 O 0.022445858924265 1.102282506779612 0.317295883030921
H1 H 0.062693204133338 1.186725121377324 0.094193864601215
H2 H 0.040829754915284 0.773839393900669 -0.116897795814905
H3 H 0.077458552770845 0.781581548246111 -0.431596945234915
H4 H 0.105460630795747 0.994346739598833 -0.468160562429640
H5 H 0.000808048569339 0.884065446829426 0.422839318091494
H6 H 0.021355331675410 0.782519487502102 0.232069937659069
H7 H 0.232008471363633 0.270892408555651 0.212100319152015
H8 H 0.142118460165617 0.128719069615701 -0.012099591910317
H9 H 0.130040328376641 -0.103131835186000 0.112477968947595
H10 H 0.197160197773797 -0.097161374205813 0.751876424787698
H11 H 0.209729639873059 0.135318884215938 0.626209616823185
H12 H 0.132729874193325 -0.279716970158188 0.473141681026507
H13 H 0.166408850735898 -0.332894889804833 0.396452367227775
H14 H 0.162145290156130 -0.281274542133728 0.724394656320997
H15 H 0.133686692022904 0.544685875253380 -0.161187577864008
H16 H 0.082336692255338 0.580786739188519 -0.132422821359416
H17 H 0.086713307580022 0.311120529851178 0.544081221610174
H18 H 0.137478111580579 0.278576464761922 0.515273799211179
H19 H 0.033207961414127 0.402086830883757 0.613655747862808
H20 H 0.029809723161318 0.275263796131111 0.359408671777560
#END

data_conformer_7a_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 46.784373482221412
_cell_length_b 9.927250106573464
_cell_length_c 5.130850378061958
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.482894501201201
_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 0.040631564232112 0.573243945175788 0.328596739891721
F1 F 0.254301589543137 0.704416643245144 0.022184076882410
F2 F 0.225431766276019 0.750723772597366 -0.314745034066463
F3 F 0.222153359316381 0.865481450601618 0.047790920953354
O1 O 0.038115652355000 0.641210222967366 0.578460102837457
O2 O 0.031659663330485 0.432956594474942 0.306704277961082
N1 N 0.166039582231679 0.553465695079878 0.138385002089368
N2 N 0.178357299051588 0.666109603956168 0.044382286239746
C1 C 0.206242651274734 0.637649426705748 0.048599160189776
N3 N 0.023202293310090 0.659918288874720 0.113131454694558
C2 C 0.212334962314016 0.507795868852341 0.144663368164520
C3 C 0.185944414963495 0.453499127055777 0.199396503719746
C4 C 0.226764462149374 0.738937259524723 -0.047915902005179
C5 C 0.179309797055809 0.316072923539071 0.282987834784728
C6 C 0.158898330113350 0.237881983749702 0.143314118876628
C7 C 0.152877831317927 0.107292556811241 0.221409770510880
C8 C 0.167053033458842 0.049548174752685 0.440768978142857
C9 C 0.187964160659066 0.126849828307955 0.575425106670375
C10 C 0.194091695503956 0.258049577219165 0.498504439838831
C11 C 0.159937983721782 -0.090926951255406 0.525431495816761
C12 C 0.136193647458130 0.557929288244968 0.181433843532346
C13 C 0.124795349932312 0.486279176329171 0.387917150331053
C14 C 0.095641423704078 0.493181595412002 0.426521110920646
C15 C 0.077897167366411 0.572634558423917 0.263223067765804
C16 C 0.089291759094516 0.646577806862165 0.061507803799663
C17 C 0.118509428543193 0.638898591551359 0.020243242733114
C18 C 0.056596258206907 0.979149519515955 -0.166219019547482
C19 C 0.050363868257395 1.073891395235581 0.025909393525759
C20 C 0.066736361029723 1.191558648916944 0.039686112147653
C21 C 0.088301216352751 1.208686734857923 -0.134975970634844
C22 C 0.093007237332596 1.107767887167572 -0.317010950982116
C23 C 0.027629023314889 1.044851096520354 0.212793408398524
N4 N 0.077488417164938 0.994120781571009 -0.334159300861291
N5 N 0.017496508814180 1.146219242610120 0.352227776574260
O3 O 0.018587184907960 0.926112820099039 0.239808311439798
H1 H 0.043819017391860 0.887684808993346 -0.187494418461162
H2 H 0.062960287770902 1.268752900740949 0.184473407171619
H3 H 0.101647529269060 1.298406002322817 -0.125202176458025
H4 H 0.110008815162307 1.118119805562329 -0.454794797423038
H5 H 0.003373691152107 1.123908316676583 0.495434179881459
H6 H 0.023519601148443 1.243848475492618 0.328617176741936
H7 H 0.232860745590156 0.458168153987843 0.164520613281384
H8 H 0.147994277056580 0.279558980878924 -0.030013050070882
H9 H 0.136887631866066 0.048591843587213 0.110053836391968
H10 H 0.199333325258800 0.084405668862014 0.745977536523385
H11 H 0.210100170092285 0.316811523094562 0.609023139572060
H12 H 0.136813914102443 -0.109803519644104 0.503848239468005
H13 H 0.170453217538713 -0.165414675796129 0.403273963975951
H14 H 0.166932791068199 -0.109682585555679 0.728651706155261
H15 H 0.127716417231667 0.695759391881127 -0.136409151686674
H16 H 0.075593978603623 0.707901443944799 -0.067293086286430
H17 H 0.086544797536951 0.437783036223878 0.585769458238238
H18 H 0.138674387245100 0.426606676562781 0.517926528728112
H19 H 0.023114901452793 0.625919846281348 -0.075549947542771
H20 H 0.023568306642303 0.763801939943286 0.141441315508531
#END

data_conformer_7b_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 46.766666858431122
_cell_length_b 9.926629317968057
_cell_length_c 5.128767850275025
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.520040125140838
_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 0.040616479371248 0.573274358055057 0.328427536423336
F4 F 0.222280373507269 0.864783142842521 0.048373569522312
F5 F 0.254358315009242 0.703482165552314 0.020653544226084
F6 F 0.225340372964701 0.750608606103414 -0.315203249271599
O1 O 0.038126034649312 0.641253994119876 0.578402993732263
O2 O 0.031617829791627 0.433003729896777 0.306513343818883
N1 N 0.166054995937001 0.552959642899350 0.138121278795463
N2 N 0.178378815398085 0.665575041514790 0.044010453990403
C1 C 0.206273014518523 0.637078947290654 0.048262489970393
N3 N 0.023179939677317 0.659999611241008 0.112895727313867
C2 C 0.212366998434546 0.507233455874998 0.144476950657394
C3 C 0.185966961411759 0.452971085777815 0.199238067825077
C4 C 0.226796708002005 0.738344828685020 -0.048353355307863
C5 C 0.179327818023905 0.315532670151718 0.282811195986143
C6 C 0.158895914999192 0.237385036154166 0.143017280658729
C7 C 0.152864514575907 0.106791483178467 0.221089445236687
C8 C 0.167055133411120 0.048988202731952 0.440505450991110
C9 C 0.187993735354633 0.126232634557583 0.575235593360591
C10 C 0.194127018810535 0.257444381928808 0.498383235597917
C11 C 0.159931336479752 -0.091485560265305 0.525171930634224
C12 C 0.136202128835628 0.557529176918302 0.181226767709872
C13 C 0.124797282694710 0.485888602094585 0.387737167739034
C14 C 0.095636551440393 0.492933598747030 0.426356383625248
C15 C 0.077891878446648 0.572519053574702 0.263071599528268
C16 C 0.089293700428046 0.646445566935052 0.061328396772612
C17 C 0.118517400035563 0.638623216067959 0.020040606371391
C18 C 0.056607626360633 0.979097011765500 -0.166187100085968
C19 C 0.050365231092039 1.073889917225774 0.025873815909441
C20 C 0.066728298153865 1.191617134772700 0.039535482923717
C21 C 0.088295687328012 1.208744646543708 -0.135118931045991
C22 C 0.093015128604992 1.107764291444093 -0.317060940595952
C23 C 0.027634571285904 1.044864055173532 0.212821408138731
N4 N 0.077502890187817 0.994068524283016 -0.334132329286085
N5 N 0.017516450166656 1.146222634176546 0.352397080066146
O3 O 0.018580446276003 0.926128829379662 0.239794783798584
H1 H 0.043835869688990 0.887590756478797 -0.187435117054993
H2 H 0.062944383989353 1.268860408863703 0.184250296193078
H3 H 0.101638052007827 1.298500184159928 -0.125333449548629
H4 H 0.110021719067287 1.118101285668071 -0.454825203464779
H5 H 0.003389092814178 1.123893690222794 0.495588687612926
H6 H 0.023537859657515 1.243861802272477 0.328792483526592
H7 H 0.232899968006479 0.457589751739210 0.164353055546088
H8 H 0.147983036070521 0.279096156407546 -0.030390620194413
H9 H 0.136851872617053 0.048141245913759 0.109678766951703
H10 H 0.199375889213793 0.083734132308246 0.745828420263713
H11 H 0.210153450456727 0.316162187624014 0.609004574322891
H12 H 0.136812267318383 -0.110535285970894 0.502422728590162
H13 H 0.170551988085965 -0.165987497808571 0.403798395667102
H14 H 0.166825555036743 -0.110058687585752 0.728843742664925
H15 H 0.127728798193016 0.695473400203290 -0.136633183901177
H16 H 0.075595682590086 0.707855810020544 -0.067494374807618
H17 H 0.086533015810882 0.437542498790894 0.585609221931860
H18 H 0.138677226435937 0.426122279292088 0.517763232547168
H19 H 0.023064787580409 0.625979605118834 -0.075852319749499
H20 H 0.023545060074009 0.763887246626971 0.141270017742008
#END

data_conformer_8a_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 46.153734001875129
_cell_length_b 10.175405165950574
_cell_length_c 5.030071449236369
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.683831952099453
_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 0.038660445819113 0.423374283318202 0.330778899862667
F1 F 0.254163076233309 0.506900960071275 0.007051529933058
F2 F 0.227666090144391 0.535184815466528 -0.362288051622687
F3 F 0.220843908199508 0.661918150550172 -0.018089702848283
O1 O 0.033010607422082 0.562789999964187 0.307760407240197
O2 O 0.035996820802329 0.355358812319592 0.583739666603027
N1 N 0.164327638321278 0.361456444342212 0.103351835392833
N2 N 0.177268991812699 0.469710942623857 0.005287392662115
C1 C 0.205392884531653 0.439268171876327 0.009708908753886
N3 N 0.017213580256614 0.348612201551701 0.116687636617450
C2 C 0.211031025195896 0.312387984525264 0.109389430729729
C3 C 0.184082851154045 0.262379015909083 0.167432862621841
C4 C 0.226711460103696 0.535252436803959 -0.089719096269480
C5 C 0.177367843246141 0.129001139739538 0.256972518514886
C6 C 0.155758074701499 0.052759619755110 0.126472236180676
C7 C 0.151167757458119 -0.076774293207082 0.202568565650155
C8 C 0.167914750376711 -0.135047296868083 0.410323092036949
C9 C 0.189382647466818 -0.058045871045427 0.541323267533279
C10 C 0.194154377858898 0.071509930104274 0.466147543688063
C11 C 0.163492687669741 -0.276141613929096 0.486986387746016
C12 C 0.134220818649806 0.370193744866637 0.150821327074323
C13 C 0.122547505299424 0.302498381265542 0.362483439782881
C14 C 0.093248471627819 0.317009824353102 0.409851172021816
C15 C 0.075721385381675 0.399569041441390 0.249566003370898
C16 C 0.087477863823928 0.468800198296915 0.040136386621903
C17 C 0.116691820455153 0.453700966792261 -0.009104866028309
C18 C 0.053631563943975 0.800807486553877 -0.062464304673934
C19 C 0.050774961796692 0.931351666901728 0.022066835508141
C20 C 0.069590602539385 1.025460528953811 -0.076263621607440
C21 C 0.089791423608961 0.985707635529087 -0.257020083910390
C22 C 0.090787848159347 0.853544383736019 -0.329345503496618
C23 C 0.027575070466395 0.962268910832504 0.209786009692607
N4 N 0.073390882040995 0.761488514304176 -0.232239895414294
N5 N 0.031242736076862 1.070346917548714 0.362951361066686
O3 O 0.005639539573191 0.890515174491323 0.218237376764759
H1 H 0.039589359059663 0.725534664835354 0.015909437293309
H2 H 0.067929864220835 1.128630031325417 -0.020309590657947
H3 H 0.104497897050851 1.055228198465943 -0.344872038313367
H4 H 0.106296015559695 0.820259092685446 -0.471777914789476
H5 H 0.017221761729955 1.088438959195019 0.515283205955882
H6 H 0.051123649829897 1.112167096942200 0.382282821230784
H7 H 0.231610697193541 0.261870668956108 0.129208521147284
H8 H 0.142819735736802 0.094332000249330 -0.039235753271700
H9 H 0.134471999080175 -0.134422213846145 0.095631368725142
H10 H 0.202521903016839 -0.100214016328266 0.705427380523539
H11 H 0.210929842836848 0.129261250098238 0.571273233297130
H12 H 0.143278122015334 -0.315940368508872 0.396176046833749
H13 H 0.181188508950649 -0.337663940080013 0.418137493419876
H14 H 0.163244527870399 -0.288435058040960 0.703618008383671
H15 H 0.126212457228884 0.508152169172912 -0.169007398214086
H16 H 0.074451987926117 0.536508272344866 -0.083230612780189
H17 H 0.084083815869291 0.269795483041294 0.580588656050898
H18 H 0.136401287833368 0.242170925615130 0.493448167019775
H19 H 0.016210007778865 0.248606657915055 0.136406223413318
H20 H 0.017815666171603 0.378977207776599 -0.077641407234706
#END

data_conformer_8b_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 46.080830210557004
_cell_length_b 10.169841203624951
_cell_length_c 5.020379894752120
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 92.798503941480689
_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 0.038603325207134 0.422972057606324 0.332337943830445
F4 F 0.221067602050559 0.657842600094871 -0.021089898805179
F5 F 0.254320991091887 0.502168781730059 0.002862530815220
F6 F 0.227570821945027 0.530895310724442 -0.366301168093985
O1 O 0.033088100267106 0.562630579284623 0.310718476158816
O2 O 0.035944574159874 0.354447378944055 0.585224686723537
N1 N 0.164291436696028 0.358340699173539 0.102471948626054
N2 N 0.177289560212390 0.466307299009588 0.003396570908538
C1 C 0.205429097113596 0.435378878997497 0.007329983406254
N3 N 0.016970860590410 0.349112583163813 0.117259733156986
C2 C 0.211024873133684 0.308475195259265 0.107713763411781
C3 C 0.184028903145720 0.258949419327376 0.166726087358888
C4 C 0.226795588130345 0.530993015930653 -0.093125612913584
C5 C 0.177257811589133 0.125627838470206 0.256785013283774
C6 C 0.155549132878561 0.049514663115489 0.126110559362729
C7 C 0.150942843212235 -0.080089090162820 0.202175393862301
C8 C 0.167769703829671 -0.138570613048434 0.410088137446177
C9 C 0.189320549905291 -0.061670216174134 0.541397197539099
C10 C 0.194109993086318 0.067961750548060 0.466242096500588
C11 C 0.163334126434277 -0.279770253573958 0.486529564731635
C12 C 0.134174020590241 0.367738744403552 0.150592405501967
C13 C 0.122485044032071 0.300124236655034 0.362597208537855
C14 C 0.093179019343163 0.315349089974909 0.410519731705737
C15 C 0.075662259338522 0.398484676644887 0.250441593245064
C16 C 0.087440167941252 0.467661981993929 0.040725165516957
C17 C 0.116659629751419 0.451889453104983 -0.009031897086431
C18 C 0.053725419093850 0.799874827926864 -0.060755998597944
C19 C 0.050788557711202 0.930767586116636 0.021859379599043
C20 C 0.069527327468531 1.024809745635530 -0.078333953077923
C21 C 0.089713745163374 0.984627334358993 -0.259158718962720
C22 C 0.090782400011953 0.852157590966467 -0.329634214294979
C23 C 0.027575683682868 0.962041187150602 0.209516875553682
N4 N 0.073476633939913 0.760171028823878 -0.230543452189436
N5 N 0.031217720022441 1.070581796332744 0.361797362458427
O3 O 0.005644544701561 0.890039957111373 0.218724179374319
H1 H 0.039757132601413 0.724656831203233 0.019235152575155
H2 H 0.067797703228063 1.128217551003786 -0.023870923675330
H3 H 0.104343183087330 1.054045515262863 -0.348672539085485
H4 H 0.106274883821693 0.818572569922114 -0.472161355757621
H5 H 0.017209221760502 1.088853610438579 0.514345487986379
H6 H 0.051099278649282 1.112798916968951 0.380440826306016
H7 H 0.231605971729992 0.257637776870649 0.127333378518599
H8 H 0.142551555064038 0.091226095928714 -0.039782607185610
H9 H 0.134172726674060 -0.137645467061334 0.095070553424458
H10 H 0.202516638939741 -0.103965608795887 0.705711849729291
H11 H 0.210958093423342 0.125605889640683 0.571587510942555
H12 H 0.142979316506353 -0.319241444933756 0.396634293633489
H13 H 0.180944357124044 -0.341468498384276 0.416039052143818
H14 H 0.163292527078109 -0.292323782847109 0.703611879850476
H15 H 0.126201808626630 0.506286015798884 -0.169141896204119
H16 H 0.074440807297100 0.535849196927870 -0.082509296275354
H17 H 0.084009016419685 0.268250628125628 0.581613693792987
H18 H 0.136335111870815 0.239340237951320 0.493465245749359
H19 H 0.015932492679316 0.248986410122710 0.135808551127798
H20 H 0.017657243088795 0.379666729569580 -0.077282683528527
#END

data_conformer_9a_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 47.599236090700998
_cell_length_b 10.729304782395110
_cell_length_c 4.730187393212259
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 90.441048461415107
_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 0.042143317402509 0.428056515628141 0.087308512319559
F1 F 0.256289861478176 0.516328230700448 0.038616052068952
F2 F 0.231800382087339 0.564880892052662 -0.341036869907659
F3 F 0.225699356706801 0.670229891836535 0.050051407138114
O1 O 0.035052784458898 0.310293640222239 -0.053043023070470
O2 O 0.034710079200023 0.543922415487207 -0.052027979102848
N1 N 0.167158112232344 0.391260248849364 0.105078469172280
N2 N 0.181387553057483 0.494753394086501 0.023782108317680
C1 C 0.208337863698617 0.461763839047181 0.034991371365035
N3 N 0.027041720410917 0.425698844420129 0.390765347122116
C2 C 0.212017876916596 0.337680078534866 0.122320994123454
C3 C 0.185040204442608 0.292276420865782 0.164842197117486
C4 C 0.230287784520162 0.552759101060663 -0.052513557852059
C5 C 0.177529279010238 0.163625402432562 0.238212502435849
C6 C 0.156457497197832 0.096238427233779 0.096178713112989
C7 C 0.151958737999059 -0.029122662816858 0.157490957840804
C8 C 0.168331782029368 -0.092036057325560 0.359591022375114
C9 C 0.189361002004997 -0.024226727900972 0.500681839503520
C10 C 0.193903679065632 0.101034341585888 0.442061878526491
C11 C 0.163869484988981 -0.227754124756644 0.424564375274164
C12 C 0.137413108922929 0.401743135310365 0.120300932690486
C13 C 0.121563322816051 0.327852384556818 0.304024461991120
C14 C 0.092441334739457 0.338759180576514 0.303417358561599
C15 C 0.079391576679227 0.425761178749062 0.126042516262938
C16 C 0.095183904047471 0.504531637475747 -0.045415943628532
C17 C 0.124224091610119 0.491487366993319 -0.049304195371351
C18 C 0.059381333421534 0.819343357067191 -0.062755383142884
C19 C 0.052673970219076 0.943475932683920 -0.000904341863303
C20 C 0.067323196382101 1.037236822895006 -0.142559618801115
C21 C 0.087547221916419 1.002859081930154 -0.338911410678497
C22 C 0.092414667621112 0.876574962854626 -0.386816154784214
C23 C 0.030459355777100 0.966178576880908 0.216193294263651
N4 N 0.078808698323691 0.785293064562037 -0.250816625074421
N5 N 0.020629852088829 1.082582093171845 0.246885608796531
O3 O 0.022009813030533 0.876775683801929 0.363582288113557
H1 H 0.048202961454292 0.745199112957338 0.045799276584097
H2 H 0.063117664850661 1.135341118935176 -0.101977529196653
H3 H 0.099434152779395 1.072042240888460 -0.456473994355019
H4 H 0.107938007552055 0.847320607739442 -0.541386524037809
H5 H 0.004503031079200 1.098143396433551 0.390139709624113
H6 H 0.025315799793523 1.151713828370488 0.107865236289046
H7 H 0.231420171524157 0.285963049045563 0.142821071230764
H8 H 0.143867758286985 0.140819515599086 -0.068174813820720
H9 H 0.135650647599952 -0.079410276400747 0.041374883167784
H10 H 0.202298095056649 -0.070205611500669 0.660471770154512
H11 H 0.210291980707755 0.151562803997275 0.555822242070961
H12 H 0.146729546484880 -0.267732091757631 0.297736331702596
H13 H 0.182834674683810 -0.282360968844712 0.380967526905838
H14 H 0.159033891010358 -0.241466105610022 0.649345586566373
H15 H 0.136916817081749 0.550437173998265 -0.184459373758732
H16 H 0.085213897083252 0.576609247039594 -0.174584384730310
H17 H 0.080015774549238 0.280379635392546 0.443361852583283
H18 H 0.131892234388514 0.262415548695709 0.445719707041872
H19 H 0.028932922054655 0.503898052201597 0.513572941148760
H20 H 0.027756835035037 0.345122153161739 0.505635042971807
#END

data_conformer_9b_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 47.612195728236003
_cell_length_b 10.734160064542548
_cell_length_c 4.722328538269893
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.759463030723722
_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 0.042103852366426 0.427082001665610 0.084196228962702
F4 F 0.224848289849620 0.678024668803793 0.051097302857321
F5 F 0.255954615238101 0.526190335292835 0.046080032633624
F6 F 0.232208984333542 0.571793469351836 -0.337895443440157
O1 O 0.035343489822131 0.309228121208582 -0.056607271975036
O2 O 0.034633422164408 0.542706006349279 -0.055067132246704
N1 N 0.167131991678246 0.395623370276377 0.105033251138643
N2 N 0.181197592672802 0.499917930770106 0.024716800298083
C1 C 0.208213081388510 0.468502201977214 0.037704829785159
N3 N 0.026688911322777 0.424155752803645 0.388455889678773
C2 C 0.212093877884435 0.344640586383406 0.125082035237251
C3 C 0.185180126490901 0.297692009152525 0.165888992283880
C4 C 0.230055505572886 0.560625498668590 -0.048749499101948
C5 C 0.177896943402561 0.168750850679370 0.239222558032965
C6 C 0.157074415091159 0.100491010485342 0.097899636464975
C7 C 0.152802837045599 -0.024982461325019 0.159508122161562
C8 C 0.169163015984236 -0.087175717008420 0.361271254608154
C9 C 0.189992501244945 -0.018604580619764 0.500881549749562
C10 C 0.194287541927150 0.106825889390671 0.442183372372467
C11 C 0.164668714659178 -0.222510301733769 0.429834740858902
C12 C 0.137345369933798 0.404500945265138 0.118743436069723
C13 C 0.121404960373164 0.330203416723899 0.302899928393335
C14 C 0.092270005417143 0.339806027566668 0.301478337563758
C15 C 0.079293273174035 0.425954601769816 0.122805381743749
C16 C 0.095142096348088 0.504996992987972 -0.049487985875129
C17 C 0.124204735358276 0.493209570506396 -0.052572937583099
C18 C 0.059325228092677 0.818347855995797 -0.069843987111940
C19 C 0.052854504170640 0.942498960537413 -0.005399207506989
C20 C 0.067797102725838 1.036042942543218 -0.146513387365741
C21 C 0.088042650062564 1.001488740440970 -0.345204188853724
C22 C 0.092615883539157 0.875202258850789 -0.396027306469477
C23 C 0.030564427535226 0.965486404896898 0.213727671441342
N4 N 0.078751976984838 0.784120711332498 -0.260310365377101
N5 N 0.020794640064273 1.081960228624395 0.244988637371038
O3 O 0.021987455995143 0.876242097929190 0.361996462643636
H1 H 0.047953282027005 0.744339130418605 0.038553967616587
H2 H 0.063798046326537 1.134134190544321 -0.103628416176727
H3 H 0.100155901790230 1.070529688547529 -0.462380689721071
H4 H 0.108088439197478 0.845709867090334 -0.552985404250795
H5 H 0.004616091233725 1.097827771592863 0.389627140531365
H6 H 0.025592585222407 1.150931009771682 0.105221590833255
H7 H 0.231604089540022 0.294058592107696 0.146673757523385
H8 H 0.144547248349895 0.144471083207142 -0.066474687670882
H9 H 0.136720996742093 -0.075950618723483 0.043530401943369
H10 H 0.202975201025151 -0.064137763859474 0.659584114677513
H11 H 0.210520219781488 0.157927441430291 0.554974101211123
H12 H 0.150978826218271 -0.268231287095741 0.275429289985480
H13 H 0.184609011337717 -0.273519511292334 0.433367451606298
H14 H 0.155112588477799 -0.233216675803186 0.640995542703528
H15 H 0.136954853810614 0.552375669488924 -0.188369356631804
H16 H 0.085202692471083 0.576302831537872 -0.179999792548684
H17 H 0.079781533386254 0.281203245252703 0.442014721904608
H18 H 0.131674073973724 0.265566500798624 0.445819198951394
H19 H 0.028518845714046 0.502217085507948 0.511787987418222
H20 H 0.027555382657089 0.343622431445220 0.503416211203648
#END

data_conformer_10a_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 45.915997203595801
_cell_length_b 9.831861451369935
_cell_length_c 5.180213240913702
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.196231488697535
_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 0.036824396628360 0.412365689807557 0.329371227605011
F1 F 0.254452529267932 0.503819521089868 0.038581455439416
F2 F 0.228023053156288 0.538032716113987 -0.313438521114550
F3 F 0.221123051095653 0.664985037165350 0.027928514394040
O1 O 0.033675914663880 0.371855572225360 0.598478720309476
O2 O 0.018769304349494 0.342678608579513 0.136030664017824
N1 N 0.163880868521686 0.351472799807138 0.131455407639449
N2 N 0.177034556811373 0.463359006073491 0.034385784111259
C1 C 0.205415769872571 0.434537731902721 0.047695048915842
N3 N 0.032289136141452 0.574109807259943 0.280749850430442
C2 C 0.211015322177948 0.305233503084673 0.152844241469583
C3 C 0.183769606864529 0.251710176485940 0.203599113300455
C4 C 0.226962157752781 0.534726896311517 -0.048583288024778
C5 C 0.176820052941661 0.114006285434541 0.291751959291829
C6 C 0.156193329628887 0.033530266661580 0.159393306645485
C7 C 0.151075349164567 -0.099800345254503 0.235752474192725
C8 C 0.166202371724453 -0.157349487532208 0.446775854910829
C9 C 0.186840726879314 -0.076387297088150 0.578205895098959
C10 C 0.192218361052840 0.056894007319958 0.502097447797037
C11 C 0.160982297881700 -0.301838968880359 0.527540301886467
C12 C 0.133325645124564 0.358997035029405 0.171507202396234
C13 C 0.120672620617274 0.290759567306580 0.377834108760108
C14 C 0.091033706200388 0.306029403030375 0.420805490372897
C15 C 0.074377387108144 0.391034541717478 0.260602742317344
C16 C 0.086846279218577 0.458628890455118 0.053038033267044
C17 C 0.116393437870718 0.442269846924795 0.008296245989402
C18 C 0.042168765015945 0.797334407217764 -0.168624134011116
C19 C 0.047272727019946 0.908865853806454 -0.006359817268794
C20 C 0.072410539450658 0.985804474609489 -0.045392960115832
C21 C 0.091032022304952 0.948688011472742 -0.241807459012884
C22 C 0.084141968814725 0.835299258583708 -0.391997618754687
C23 C 0.027393932183061 0.948032273582713 0.208373970914814
N4 N 0.060189986117595 0.760135656002896 -0.356631439318924
N5 N 0.002420395663212 0.878938721973880 0.232928111021868
O3 O 0.034971726244749 1.041652847009851 0.359647347514101
H1 H 0.022873175116171 0.734205888762489 -0.151594484870574
H2 H 0.076640303341522 1.073213421723921 0.079000734757836
H3 H 0.110630587110710 1.006392014027254 -0.282343042052495
H4 H 0.098144311688751 0.804003135530094 -0.548539856067176
H5 H -0.011291142460759 0.904173287134881 0.381866833939100
H6 H -0.004944441245621 0.810165757326523 0.100229247583559
H7 H 0.231789301338023 0.255247949401583 0.181026137122999
H8 H 0.144498602011251 0.075238030738308 -0.007392973042951
H9 H 0.135213526659396 -0.160811303324797 0.127274761886112
H10 H 0.198769848484045 -0.118311384467366 0.743782198017305
H11 H 0.208266362577391 0.117896578298919 0.607867069920038
H12 H 0.140292706711297 -0.340818095184804 0.447944584861709
H13 H 0.178239238812655 -0.368519887628820 0.456459094986950
H14 H 0.161053248718509 -0.312449564900039 0.738306358986483
H15 H 0.126674841891640 0.495083824806151 -0.149821968227096
H16 H 0.073522852612958 0.523801797945163 -0.071231717900137
H17 H 0.080780097575517 0.255144710695974 0.581530483615696
H18 H 0.133992765263833 0.228789768408481 0.507491754488384
H19 H 0.010621883311683 0.595989914569406 0.249939149857483
H20 H 0.042593055924028 0.636467852011043 0.419594184343399
#END

data_conformer_10b_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 45.897573535131592
_cell_length_b 9.832092798469395
_cell_length_c 5.176476626192673
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 91.172273540619841
_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 0.036824960618126 0.412429142532048 0.329103853000776
F4 F 0.221150742520828 0.665696024915325 0.026439473515108
F5 F 0.254523518238374 0.504667045562709 0.038014186280567
F6 F 0.228149021196252 0.538498051952921 -0.314679205059017
O1 O 0.033708860677213 0.371958576213699 0.598483432961285
O2 O 0.018752707967813 0.342636045452583 0.135924974778835
N1 N 0.163935345671598 0.352009273040201 0.130439033772432
N2 N 0.177084308218242 0.463929979218700 0.033287656045161
C1 C 0.205480212713764 0.435211666526534 0.046746605365930
N3 N 0.032255784583646 0.574132894829200 0.280353686042687
C2 C 0.211094756915315 0.305956194174865 0.152071476076692
C3 C 0.183842243570000 0.252334321962952 0.202758044503704
C4 C 0.227033836534302 0.535392822381131 -0.049643303811591
C5 C 0.176908731773654 0.114603082546862 0.290912165168030
C6 C 0.156286277303211 0.034085029954731 0.158490466213865
C7 C 0.151185776027061 -0.099269666293995 0.234860130150890
C8 C 0.166326553914707 -0.156796683600341 0.445952797665102
C9 C 0.186967453045827 -0.075798169290018 0.577399871555943
C10 C 0.192327777172427 0.057503895215116 0.501278727315142
C11 C 0.161119357042724 -0.301289894557616 0.526810717490727
C12 C 0.133367354885854 0.359447724319460 0.170607849389294
C13 C 0.120720357171929 0.291121043387593 0.377083479166582
C14 C 0.091068056288485 0.306262827081647 0.420194384634374
C15 C 0.074391448430082 0.391243502276770 0.259999686647734
C16 C 0.086854047634289 0.458930745779944 0.052302607600142
C17 C 0.116415828186020 0.442692115327840 0.007403379663454
C18 C 0.042193501307565 0.797376725447471 -0.169097230434900
C19 C 0.047303718635081 0.908870365357700 -0.006662263545585
C20 C 0.072460614458395 0.985757203069465 -0.045703909385174
C21 C 0.091094608118020 0.948620627618328 -0.242278604404234
C22 C 0.084193979926755 0.835281442724122 -0.392655417146908
C23 C 0.027408006418817 0.948085334770238 0.208211155976982
N4 N 0.060222771365961 0.760172297050917 -0.357296366704851
N5 N 0.002424978718445 0.879001132584290 0.232869046336702
O3 O 0.034981736376714 1.041767406342578 0.359463440952391
H1 H 0.022885828125209 0.734275408026725 -0.152051615244574
H2 H 0.076693033409527 1.073149852658721 0.078798602087165
H3 H 0.110709953106940 1.006279367584610 -0.282811440945267
H4 H 0.098203329237944 0.803983803219616 -0.549354192872437
H5 H -0.011293848821150 0.904193237754515 0.382011957367995
H6 H -0.004924110907857 0.810147574841602 0.100187116456945
H7 H 0.231885164632681 0.256083117677474 0.180390048025299
H8 H 0.144578872291335 0.075785009096216 -0.008339098551495
H9 H 0.135323060137166 -0.160307510197160 0.126361859506282
H10 H 0.198908409090705 -0.117708378103654 0.743021007699394
H11 H 0.208375485531547 0.118546433133197 0.607057788743452
H12 H 0.140445801522327 -0.340391625635780 0.446952149910789
H13 H 0.178412559805949 -0.367908043291706 0.455964938508999
H14 H 0.161150980668750 -0.311854171059750 0.737728436495364
H15 H 0.126690839509202 0.495568043290908 -0.150848038726340
H16 H 0.073514499482967 0.524073547789888 -0.071960808578952
H17 H 0.080818520349345 0.255311733261652 0.581038834426703
H18 H 0.134056134687612 0.229178564511508 0.506744243595563
H19 H 0.010573737185831 0.595951662236058 0.249801394984030
H20 H 0.042578254019212 0.636542401067129 0.419057991097207
#END

data_conformer_11a_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 45.756555892055644
_cell_length_b 10.134702041646397
_cell_length_c 5.045319644653236
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.447648059201782
_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 0.039572014003370 0.425508351949500 0.363193494421975
F1 F 0.254459587577934 0.487106943661758 -0.017307447523884
F2 F 0.224262327318087 0.520855669598507 -0.375342894169153
F3 F 0.222089265174227 0.648335189261675 -0.026337803218168
O1 O 0.032232474150238 0.564447366448509 0.328318767722848
O2 O 0.037317386212550 0.362234629072511 0.619694116740322
N1 N 0.164207894808145 0.358651818115351 0.121207069087482
N2 N 0.177256987250078 0.465320368453141 0.020713417966651
C1 C 0.204975862103109 0.427769424432444 0.005562898170090
N3 N 0.018512401239235 0.343792634462419 0.145403071320462
C2 C 0.210200511246799 0.297695531543540 0.094307016575329
C3 C 0.183387390359742 0.253503168028442 0.166732553263634
C4 C 0.226157613454338 0.520509944900665 -0.102111931087031
C5 C 0.175873140334443 0.120646096542639 0.254496754977304
C6 C 0.152558514413689 0.048656870718850 0.124212950215638
C7 C 0.147191516165879 -0.080479974827828 0.199987974594717
C8 C 0.164660144910194 -0.142079137219431 0.407712382594436
C9 C 0.187772377503023 -0.069173835265323 0.538360884536946
C10 C 0.193453118798698 0.059660240101879 0.462618236710491
C11 C 0.159298558152482 -0.282753215624496 0.483997242523554
C12 C 0.134645087357008 0.372536807303033 0.181419614389941
C13 C 0.124397880623906 0.306231933579668 0.397269831473397
C14 C 0.095389076071020 0.323538452761057 0.451818058000256
C15 C 0.076826624467613 0.406550881679666 0.292503631346862
C16 C 0.087262026021202 0.474944274017786 0.080503789605873
C17 C 0.116223303112004 0.458546674336915 0.026225609935908
C18 C 0.059346337186241 0.796095810532712 -0.024114064229845
C19 C 0.049274636746316 0.924394851710144 0.016979144093317
C20 C 0.060029294233074 1.026186513330227 -0.133848568550075
C21 C 0.079919773261567 0.995115728117295 -0.316334241027429
C22 C 0.088509386918002 0.864208079964149 -0.341730856711113
C23 C 0.027913945073331 0.954725937375165 0.214892090821969
N4 N 0.078602037019660 0.765231926379026 -0.198153126026771
N5 N 0.016864086610367 0.855906548842371 0.349015378716217
O3 O 0.020704386528774 1.072784245326326 0.254126848090855
H1 H 0.051695619601539 0.713384776393307 0.088767634520999
H2 H 0.052457343446787 1.126930887380481 -0.110476133147615
H3 H 0.088400074915163 1.070072663291153 -0.442738232270983
H4 H 0.104057070074071 0.837712104905394 -0.483578547105538
H5 H 0.002745376968864 0.879348375611537 0.489985228014903
H6 H 0.022789220973020 0.759866103234221 0.330758721962205
H7 H 0.230327948887452 0.241676522353976 0.098553615698661
H8 H 0.138864717841803 0.092819268539465 -0.040720537481023
H9 H 0.129316160386471 -0.135535528733441 0.092961084506511
H10 H 0.201509900784847 -0.114001297473799 0.702242831792671
H11 H 0.211555912406643 0.114292535386479 0.566727690270954
H12 H 0.137008307990079 -0.315026018173777 0.414049503440349
H13 H 0.174444106660312 -0.349227181981171 0.392528547998839
H14 H 0.162754962954347 -0.297373059970475 0.700111058463909
H15 H 0.124689741535681 0.512713393274914 -0.135702380689869
H16 H 0.073368946067347 0.541177575269405 -0.045108983633461
H17 H 0.087219893184767 0.276471015254423 0.623420490596100
H18 H 0.139078445698950 0.243773260539144 0.524260066160269
H19 H 0.020866988567729 0.242424408518302 0.164506918517304
H20 H 0.019233892932261 0.376537662335820 -0.046530283380747
#END

data_conformer_11b_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 45.812965264212814
_cell_length_b 10.140552973319537
_cell_length_c 5.055749922579539
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.445988513743359
_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 0.039694324313018 0.425574158993546 0.363561032552380
F4 F 0.222226545692209 0.646379903968880 -0.026206272508684
F5 F 0.254352008741847 0.484491819084441 -0.019817202501471
F6 F 0.223966726719335 0.519180998792742 -0.375312483509882
O1 O 0.032368702022114 0.564413891685580 0.328364522398475
O2 O 0.037372294606274 0.362431466600353 0.619515828925035
N1 N 0.164187662960507 0.357876890420602 0.122568160739128
N2 N 0.177257912494341 0.464240197336997 0.021693708807549
C1 C 0.204906448045574 0.426313433340710 0.005898623632938
N3 N 0.018719219089835 0.343792756457633 0.145869955998320
C2 C 0.210062468426362 0.296290891334612 0.094595740447649
C3 C 0.183285281787042 0.252555539111024 0.167740252554899
C4 C 0.226078959192979 0.518589146236609 -0.102599445360147
C5 C 0.175745271357028 0.119899715959256 0.255855054180506
C6 C 0.152450497746048 0.047931913990177 0.126025037794135
C7 C 0.147086894361029 -0.081102764541250 0.201844193094043
C8 C 0.164537195536866 -0.142607608970167 0.409208070260275
C9 C 0.187619242722812 -0.069699975827206 0.539494698719406
C10 C 0.193300538775919 0.059020143219002 0.463663091012326
C11 C 0.159201319355593 -0.283226182372249 0.485356892946418
C12 C 0.134670676285518 0.372088219593808 0.182777115229740
C13 C 0.124412747499015 0.306059629955073 0.398370300136395
C14 C 0.095442699589398 0.323585413836452 0.452764519821770
C15 C 0.076927360980237 0.406566023085632 0.293573210020820
C16 C 0.087377863728586 0.474750007356263 0.081895146523959
C17 C 0.116299092480246 0.458103706496548 0.027747994301839
C18 C 0.059350261639305 0.796326383035868 -0.022668453634450
C19 C 0.049195110316126 0.924462872514155 0.017660473579004
C20 C 0.059855911880136 1.026157177849122 -0.133474477891391
C21 C 0.079735077325821 0.995172397743690 -0.315515328873669
C22 C 0.088410093972185 0.864428748621729 -0.340177355510924
C23 C 0.027862021533880 0.954754218428944 0.215217401373580
N4 N 0.078597421825033 0.765546053506608 -0.196277812851126
N5 N 0.016834507634775 0.855949902310188 0.349061012738521
O3 O 0.020658537773012 1.072737102546246 0.254415299250312
H1 H 0.051788074797090 0.713682266691916 0.090524132594962
H2 H 0.052225400558678 1.126772627759978 -0.110681704448566
H3 H 0.088141245496856 1.070075785433298 -0.442071017654031
H4 H 0.103952081982393 0.837989460312356 -0.481648012626923
H5 H 0.002749759454658 0.879337683897956 0.489905112872990
H6 H 0.022732049946552 0.759956825335654 0.330507191239757
H7 H 0.230124010195365 0.240014793166545 0.098426718016818
H8 H 0.138775182803108 0.092014143230924 -0.038640231981518
H9 H 0.129233728564763 -0.136153788054582 0.095082550376625
H10 H 0.201341204006056 -0.114453672034515 0.703095826463024
H11 H 0.211388338677783 0.113641508675073 0.567403847183695
H12 H 0.136874265738304 -0.315254450866999 0.417216877330031
H13 H 0.174199424953366 -0.349702009291220 0.392520523076031
H14 H 0.162856683378687 -0.298033877771817 0.700864859111120
H15 H 0.124776798217789 0.512079559780656 -0.133951470266204
H16 H 0.073525352135092 0.541024552581633 -0.043523210193349
H17 H 0.087268839754307 0.276657982520761 0.624077738021031
H18 H 0.139053684636878 0.243604545962146 0.525231960823163
H19 H 0.021016753384928 0.242474747296011 0.165240569730277
H20 H 0.019473088562105 0.376446418383646 -0.045671272693180
#END

data_conformer_12a_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 47.254313111194996
_cell_length_b 9.784021654658087
_cell_length_c 5.193062587597394
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.414372654409846
_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 0.040903107511032 0.461627454036798 0.071508073712211
F1 F 0.254092337896721 0.659447368179863 0.086547747071537
F2 F 0.233469040993093 0.684854443617445 -0.281169160285124
F3 F 0.220481237862196 0.813119455970956 0.049406824392681
O1 O 0.037323271858315 0.388417009588065 -0.169801725198569
O2 O 0.030517606962761 0.600767980960552 0.097986365793677
N1 N 0.167100562888728 0.482137892017099 0.116756320618295
N2 N 0.179971010225560 0.597820990585588 0.028022306605365
C1 C 0.207389522954497 0.577875280991777 0.066955162334816
N3 N 0.026821161294123 0.370128082887463 0.297847201868697
C2 C 0.212589161460709 0.450550007311530 0.180307087121158
C3 C 0.186198251019705 0.388423441712418 0.208050089783650
C4 C 0.228564913833639 0.683284614857460 -0.017893711280126
C5 C 0.179922038297771 0.248245030836289 0.291592303254151
C6 C 0.161897226535406 0.162906802427159 0.156583821137890
C7 C 0.157753512466851 0.027601169686337 0.231441452720707
C8 C 0.171364459694649 -0.027414436143462 0.442091029384222
C9 C 0.189670474559566 0.057882840413130 0.574056167553476
C10 C 0.193898985077331 0.193345254145708 0.500976443048527
C11 C 0.166727657945520 -0.172900528027496 0.525341806033010
C12 C 0.136982537497916 0.477119122439881 0.116954087841795
C13 C 0.121208148898818 0.406296137562471 0.307778235013471
C14 C 0.091763928126551 0.401682978512339 0.299379611988009
C15 C 0.078348382168370 0.470239626911300 0.103785084870241
C16 C 0.094028397776475 0.545994359300441 -0.081295729975821
C17 C 0.123354013557827 0.548572537220503 -0.075625852817536
C18 C 0.050244837145101 0.864618809287862 -0.208816017001487
C19 C 0.050873566967152 0.967451140055095 -0.021248409214162
C20 C 0.073129940168301 1.061672465991897 -0.038612668488331
C21 C 0.093728085864740 1.048332468596674 -0.236617507749318
C22 C 0.091514529620321 0.939947891559920 -0.409136778250561
C23 C 0.028805392308154 0.981021803763075 0.191949642301087
N4 N 0.070248921800146 0.849176583081259 -0.397676658964933
N5 N 0.011354045622192 0.876313416802244 0.241717320261710
O3 O 0.026916852962431 1.090633410192231 0.320157309889024
H1 H 0.032880733692873 0.791384375419211 -0.209266853769973
H2 H 0.074011276158743 1.143090173081710 0.103407356588199
H3 H 0.111385709217476 1.119576234248849 -0.257663881422179
H4 H 0.107500991355213 0.925618232372671 -0.564764992689801
H5 H -0.003310722066497 0.886619040495078 0.393990323852741
H6 H 0.015301648306451 0.781215045837882 0.168604508310551
H7 H 0.232705083681597 0.406857867338985 0.227646232954272
H8 H 0.151549157678913 0.201780164595388 -0.011424624494628
H9 H 0.143955626813835 -0.037275379739872 0.121248735152819
H10 H 0.200594584065093 0.017719731952310 0.738052012913515
H11 H 0.208050695193095 0.257815980711713 0.607716068964219
H12 H 0.151142478969707 -0.224057080671719 0.408561976613836
H13 H 0.186478948519430 -0.231655749770320 0.506668144945123
H14 H 0.159621114394200 -0.178836546927342 0.729246955752682
H15 H 0.135958179994399 0.605505669944410 -0.219053112153230
H16 H 0.083478736103620 0.602022608967475 -0.230814974994304
H17 H 0.079365939371176 0.346465924720612 0.447524718396085
H18 H 0.131729243395791 0.355255367584930 0.462566075268014
H19 H 0.027680465059410 0.406295712021070 0.482936186754045
H20 H 0.028883016328651 0.264832940854636 0.277827171843218
#END

data_conformer_12b_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 47.253546489660216
_cell_length_b 9.782299361467652
_cell_length_c 5.192108303743478
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 87.570331352363638
_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 0.040887860571021 0.461400410316218 0.072113780742019
F4 F 0.220691583907362 0.810533926087036 0.050594113777892
F5 F 0.254233562972937 0.656087147573441 0.084222827996850
F6 F 0.233272027355902 0.683052355951270 -0.281988920326111
O1 O 0.037215008712493 0.388292937642772 -0.169307719768923
O2 O 0.030584338076696 0.600682034585903 0.098683740028517
N1 N 0.167115122042501 0.480247448958265 0.116939119996372
N2 N 0.180008160831769 0.595771972797073 0.027950707046400
C1 C 0.207438009428260 0.575451984302324 0.066376413072249
N3 N 0.026807217286687 0.369997478137879 0.298286803951838
C2 C 0.212622877863389 0.448032259535151 0.179646988941208
C3 C 0.186207493523787 0.386248664263669 0.207866370998165
C4 C 0.228619010999682 0.680725941381787 -0.018552211632088
C5 C 0.179884911333201 0.246124499121560 0.291543957660880
C6 C 0.161795843653845 0.160967252481616 0.156363251594099
C7 C 0.157591834141741 0.025698228365657 0.231252020533696
C8 C 0.171206672402023 -0.029453108024372 0.442150166614280
C9 C 0.189569156046031 0.055671052309642 0.574338454205102
C10 C 0.193861554573350 0.191094643773940 0.501180400103530
C11 C 0.166547466826204 -0.174962783807099 0.525208305290024
C12 C 0.136993686076890 0.475581919247950 0.117297305234406
C13 C 0.121245850799143 0.404923646539367 0.308179649344566
C14 C 0.091793929994226 0.400735089228834 0.299930174449604
C15 C 0.078348454749317 0.469521997819673 0.104413026239157
C16 C 0.094006659937711 0.545123229771532 -0.080690018334866
C17 C 0.123335827424827 0.547290882117272 -0.075156441554405
C18 C 0.050202613473573 0.864344248159437 -0.207873882973445
C19 C 0.050827295370238 0.967280792938731 -0.020415797069142
C20 C 0.073047354907354 1.061685831676327 -0.037696136999053
C21 C 0.093613206291432 1.048438435182482 -0.235504180437946
C22 C 0.091410242269594 0.939944951743558 -0.407907171141046
C23 C 0.028781539513083 0.980852873605929 0.192484327566205
N4 N 0.070181690577240 0.848970289158664 -0.396497190135802
N5 N 0.011336535197537 0.876139117924100 0.242025311213793
O3 O 0.026904019360381 1.090485591025693 0.320654807504814
H1 H 0.032864530949005 0.790957333210223 -0.208423009514417
H2 H 0.073933064388585 1.143193875151722 0.104205055657447
H3 H 0.111234559163217 1.119868388229818 -0.256463844855705
H4 H 0.107372051642117 0.925711386542807 -0.563396639330584
H5 H -0.003317354864357 0.886489025911473 0.394020723568619
H6 H 0.015265998072437 0.781024395895609 0.168945127599425
H7 H 0.232739546295044 0.404090677526332 0.226710617855685
H8 H 0.151439048069471 0.199988420841375 -0.011767614193155
H9 H 0.143735568597792 -0.039026388210797 0.120977469988081
H10 H 0.200486385034628 0.015408021267496 0.738594486106956
H11 H 0.208058334487562 0.255416787144896 0.608115411511306
H12 H 0.150537387721971 -0.225232857816321 0.411415013651909
H13 H 0.186162193958705 -0.234453021486609 0.501751425890816
H14 H 0.160014294026541 -0.181153550850539 0.730299610950915
H15 H 0.135921618365254 0.604115925446295 -0.218582747708183
H16 H 0.083435144931721 0.601377388640506 -0.230080760483887
H17 H 0.079414992334108 0.345642423466376 0.448103773853494
H18 H 0.131792942497114 0.353678306998229 0.462877830889032
H19 H 0.027696749311724 0.406201304378698 0.483395173493409
H20 H 0.028857353451101 0.264671152790891 0.278426624241239
#END
