data_image0 _chemical_formula_structural C6NC2NC6HC6HC6SFC4SC2FH5CH3SCH3CH3SCH3CH3CH3OCH3NCH3NCH3C12F2OC8H2SC2H4CH3CH3CH3OCH3C6NC2NC6HC6HC6SFC4SC2FH5CH3SCH3CH3SCH3CH3CH3OCH3NCH3NCH3C12F2OC8H2SC2H4CH3CH3CH3OCH5 _chemical_formula_sum "C134 N8 H106 S10 F8 O6" _cell_length_a 49.143759465200006 _cell_length_b 15.5140830271 _cell_length_c 12.5655853807 _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 0.20165374277109496 0.42294203901953287 0.4260020046118853 1.0000 C C2 1.0 0.18522225801112632 0.3534449720632307 0.4534215664358174 1.0000 C C3 1.0 0.15620781861501737 0.36186060313674867 0.46067393523830635 1.0000 C C4 1.0 0.14392680086692708 0.4390904311263934 0.4314420133364285 1.0000 C C5 1.0 0.16033975662525024 0.5093756796709107 0.39640936350253136 1.0000 C C6 1.0 0.18906120612688035 0.5027346523269144 0.39890894821334333 1.0000 N N1 1.0 0.20448760155226167 0.5730531504549938 0.3784005073096817 1.0000 C C7 1.0 0.19279374729988305 0.6448232649538674 0.34673570460091735 1.0000 C C8 1.0 0.16383213902878882 0.646131780833571 0.3249770866522509 1.0000 N N2 1.0 0.1485489263996888 0.5809774763133285 0.35580103923904416 1.0000 C C9 1.0 0.1498141326430986 0.7155440904698497 0.26491852558758844 1.0000 C C10 1.0 0.16222981771155712 0.7577898220387178 0.1799158470859922 1.0000 C C11 1.0 0.14768717650792507 0.8183953491238566 0.121363794005357 1.0000 C C12 1.0 0.12089738950694714 0.839515069994736 0.14523335184232675 1.0000 C C13 1.0 0.10845834587958937 0.7961983770502598 0.23088325270194313 1.0000 C C14 1.0 0.12264631043272332 0.7348228167327906 0.28919472071563485 1.0000 H H1 1.0 0.15748750594428107 0.8502056900146421 0.05479848581170049 1.0000 C C15 1.0 0.2107571940550123 0.7216855839782682 0.3396374870807852 1.0000 C C16 1.0 0.23713617023240444 0.7124383361164771 0.29976736819484034 1.0000 C C17 1.0 0.25485165923190806 0.7823998415115457 0.295398825660856 1.0000 C C18 1.0 0.24587750640560055 0.8618998655958278 0.3339295104583698 1.0000 C C19 1.0 0.21980352327235297 0.8727175167781014 0.3757478972250616 1.0000 C C20 1.0 0.20234745287937722 0.8019458910763381 0.3776946372979572 1.0000 H H2 1.0 0.25962087261424943 0.9166482670460661 0.33191531706958644 1.0000 C C21 1.0 0.11416016930232573 0.44897308990372364 0.43145216371909156 1.0000 C C22 1.0 0.09519104905298614 0.40652917159738416 0.3697716874246538 1.0000 C C23 1.0 0.06929415226996305 0.4396372144125974 0.39244432832187637 1.0000 C C24 1.0 0.07290114373803586 0.5026642221121158 0.47032424699268355 1.0000 C C25 1.0 0.04796649364542898 0.5421902472680239 0.5041369391377375 1.0000 C C26 1.0 0.026293908900376913 0.5077592492601545 0.45099253425185876 1.0000 S S1 1.0 0.03513987800064164 0.42681746463089365 0.358687103349969 1.0000 F F1 1.0 0.10099286459381598 0.3444295869285964 0.2986328466052695 1.0000 C C27 1.0 0.23164854631158965 0.41726483875277215 0.42361950791213093 1.0000 C C28 1.0 0.24919047792775872 0.4202081705384946 0.5075268854004422 1.0000 C C29 1.0 0.27668479739383056 0.41236904651888223 0.4738749566451386 1.0000 C C30 1.0 0.2799444450651373 0.40408549157235296 0.36405349555192495 1.0000 S S2 1.0 0.2485624375857931 0.4055010327978085 0.2993162022580184 1.0000 C C31 1.0 0.30798167562084394 0.39762660049094234 0.34549194207601297 1.0000 C C32 1.0 0.3214915923188154 0.4011999837068992 0.44224123673022475 1.0000 F F2 1.0 0.32004157522864024 0.3862414125625639 0.25092292495523627 1.0000 H H3 1.0 0.24243782843550749 0.4269298953170613 0.5889324364041485 1.0000 H H4 1.0 0.18298990495767936 0.7431203296296301 0.158102334018706 1.0000 H H5 1.0 0.11294776209033394 0.6996908233337659 0.3528566752337805 1.0000 H H6 1.0 0.24372597328825993 0.6495417690106092 0.27274735892241236 1.0000 H H7 1.0 0.1820590179641356 0.8094059751752714 0.4101082079164484 1.0000 C C33 1.0 0.10528240515998438 0.9054072814012574 0.08241443845430382 1.0000 H H8 1.0 0.0983843296568261 0.9582656948999823 0.13318085994389015 1.0000 H H9 1.0 0.11782983203799219 0.9320947881379926 0.018913793158020054 1.0000 H H10 1.0 0.08703091079404866 0.8772342725397919 0.04696013370028357 1.0000 S S3 1.0 0.20156663652105256 0.25252653316064716 0.48609916471394277 1.0000 C C34 1.0 0.19055258330065764 0.18394015441423273 0.3748400308221544 1.0000 H H11 1.0 0.16868409521600017 0.17319857058301927 0.3750573971618233 1.0000 H H12 1.0 0.20093646611819746 0.12259191270136689 0.3862847597578141 1.0000 H H13 1.0 0.19697005502305054 0.2120370151077442 0.29957491110456314 1.0000 C C35 1.0 0.21043807768559605 0.9593617792364072 0.4160535235095242 1.0000 H H14 1.0 0.19886673981302888 0.9937524028116461 0.3549742927656203 1.0000 H H15 1.0 0.19721892466454918 0.9526832590351801 0.4853792380311879 1.0000 H H16 1.0 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0.8174050767646611 0.28536333123863156 1.0000 O O1 1.0 0.08207960790945135 0.8188139436220718 0.25063506984221023 1.0000 C C39 1.0 0.06788756397569647 0.7762630300265426 0.3341592793479621 1.0000 H H26 1.0 0.047511962855699336 0.8036360952768826 0.33437047999795944 1.0000 H H27 1.0 0.07745391730348597 0.7879481999256163 0.4114124069412842 1.0000 H H28 1.0 0.06658786489497744 0.7068227844691242 0.3202505395953009 1.0000 N N3 1.0 0.10012255337901593 0.5082163707147459 0.49440774612395455 1.0000 C C40 1.0 0.11245636336417211 0.5643653277867406 0.5734838102225017 1.0000 H H29 1.0 0.11535460182109886 0.6294770891480451 0.5426380658534949 1.0000 H H30 1.0 0.13219888594401344 0.5383154932464684 0.5957250183980679 1.0000 H H31 1.0 0.09970048214299886 0.5668207230255994 0.6442570014711898 1.0000 N N4 1.0 0.30169101444912555 0.4104771684137612 0.5218008223533108 1.0000 C C41 1.0 0.3064739264293628 0.42784325081317726 0.6337729168695807 1.0000 H H32 1.0 0.2991991413276417 0.37479402586302285 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C53 1.0 0.396597146514637 0.6120323814700439 0.325360986705758 1.0000 F F3 1.0 0.40026662109009553 0.7211188477242052 0.07114097721010441 1.0000 F F4 1.0 0.4299751673060979 0.5791838560876669 0.029422149147770502 1.0000 O O2 1.0 0.3668324061891475 0.4502184732606549 0.40541662215152674 1.0000 C C54 1.0 0.3503687882688918 0.39426264061597993 0.46235392140372794 1.0000 C C55 1.0 0.3653129326402652 0.3405011259816272 0.5253918801299989 1.0000 C C56 1.0 0.4209452875750969 0.2641433425708575 0.6278874602625539 1.0000 C C57 1.0 0.42970422142517833 0.1814869274053584 0.5999467355320328 1.0000 C C58 1.0 0.43196081509458467 0.11703792739334146 0.6762312900639922 1.0000 C C59 1.0 0.42576223695333143 0.1328534088414812 0.7829216668099195 1.0000 C C60 1.0 0.4171230208652613 0.2155829695224463 0.8106002599723356 1.0000 C C61 1.0 0.41477015695012115 0.2802224450717437 0.7345533502224957 1.0000 H H35 1.0 0.4122012775751234 0.22977914969083163 0.8928939984708436 1.0000 H H36 1.0 0.4386207826542861 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