data_image0 _chemical_formula_structural C5N2CHCH3NCH3C6HC2SC2FSCH3SCH3NCH5 _chemical_formula_sum "C21 N4 H19 S3 F1" _cell_length_a 13.2142589525 _cell_length_b 6.949410480599999 _cell_length_c 6.870902373 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _space_group_name_H-M_alt "P 1" _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C1 1.0 0.3001057544849865 0.389565437091041 0.5700329544618318 1.0000 C C2 1.0 0.24923640365598482 0.2665217919664586 0.6949811767177034 1.0000 C C3 1.0 0.14097156016815993 0.2616172379909598 0.6964534210679871 1.0000 C C4 1.0 0.08177077427376837 0.37376167692942835 0.5784548453225419 1.0000 C C5 1.0 0.13245907172636817 0.4988877539150153 0.45017688087881674 1.0000 N N1 1.0 0.09654925217419225 0.6245005646184393 0.3173421797503978 1.0000 N N2 1.0 0.26780720817723064 0.6359620326986963 0.3104575626750796 1.0000 C C6 1.0 0.23976224476065638 0.5060702194693727 0.4461228322127406 1.0000 H H1 1.0 0.10483965896838283 0.16300584846186789 0.7969709974367004 1.0000 C C7 1.0 0.30434292618725645 0.13689979404092714 0.8351274288728714 1.0000 H H2 1.0 0.3815959710889433 0.10785683902144264 0.7883986016722874 1.0000 H H3 1.0 0.3086821863233045 0.20398240768152337 0.9788808002031557 1.0000 H H4 1.0 0.264737659665596 0.0 0.8514592172913708 1.0000 N N3 1.0 0.17995014065091594 0.6983201965904031 0.24136640050612473 1.0000 C C8 1.0 0.17555674471333924 0.8503253673094016 0.0963998178030873 1.0000 H H5 1.0 0.17798273924055674 0.9905931596381459 0.16750245283975607 1.0000 H H6 1.0 0.10510575667485585 0.8353042345109564 0.016344695253029198 1.0000 H H7 1.0 0.24028355795913114 0.8353702575932425 6.463331681078197e-17 1.0000 C C9 1.0 0.7439565760242733 0.3685942948471283 0.3832551842896052 1.0000 C C10 1.0 0.7565438541075844 0.4714291123176168 0.5597944673925875 1.0000 C C11 1.0 0.67525867079454 0.5315898277001831 0.6741553998645355 1.0000 C C12 1.0 0.5778117404045174 0.47419604868634596 0.6151004227199781 1.0000 C C13 1.0 0.5672114694393795 0.36911663145541085 0.436570553743771 1.0000 C C14 1.0 0.6477768413097852 0.31717027020537975 0.3188395096848803 1.0000 H H8 1.0 0.6378769927166674 0.2397658054235617 0.18362021593520902 1.0000 C C15 1.0 0.4114769573341309 0.4058932205651585 0.5620910435689581 1.0000 C C16 1.0 0.4764971642703247 0.4945352372829298 0.6917040644000431 1.0000 S S1 1.0 0.8864277943776734 0.5106652000636465 0.6104683540960568 1.0000 C C17 1.0 0.9214735600967103 0.3926840027104559 0.39406314824668526 1.0000 C C18 1.0 0.8401268415660709 0.32881625503041373 0.295652041467305 1.0000 F F1 1.0 0.845704489723636 0.23171511238187373 0.12578476383192244 1.0000 S S2 1.0 0.6991969397082238 0.673181619615034 0.8883896216436608 1.0000 C C19 1.0 0.7382737235866198 0.9029847114540008 0.7771686651062828 1.0000 H H9 1.0 0.6775442976093744 0.9615944831226956 0.6880477591818639 1.0000 H H10 1.0 0.8067577332653305 0.887125234753398 0.6908605156366702 1.0000 H H11 1.0 0.753140910926159 1.0 0.8984418320594875 1.0000 S S3 1.0 0.4348102390269093 0.5886564982914647 0.9181052562453577 1.0000 C C20 1.0 0.4314981728446645 0.8488949606975387 0.871906793209795 1.0000 H H12 1.0 0.5078480705216073 0.9048427743409244 0.854287920065023 1.0000 H H13 1.0 0.3969087598444352 0.9140087967651027 1.0 1.0000 H H14 1.0 0.385640048240155 0.8804650705957033 0.7442806185539148 1.0000 N N4 1.0 0.4658675618911896 0.3305724128705744 0.408270466165158 1.0000 C C21 1.0 0.42596644938875555 0.22724019450404606 0.24175981971851554 1.0000 H H15 1.0 0.46732736052002993 0.09277823583739912 0.2212555926240346 1.0000 H H16 1.0 0.43185850098846096 0.31371058805433727 0.10945596520994264 1.0000 H H17 1.0 0.3467806693793486 0.19368928690535292 0.2674403609518438 1.0000 H H18 1.0 0.0 0.3669679894746726 0.5826015242234035 1.0000 H H19 1.0 1.0 0.3764371867805019 0.3551775173068669 1.0000