data_image0 _chemical_formula_structural C5N2CFHNCH3C4OC4SH3SCH3C5N2CFHNCH3C4OC4SH3SCH5 _chemical_formula_sum "C32 N6 F2 H22 O2 S4" _cell_length_a 24.8251516696 _cell_length_b 8.1841571399 _cell_length_c 9.0576565778 _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 0.15455074743806463 0.6783836775606971 0.6795520154281467 1.0000 C C2 1.0 0.14079873102569118 0.7302233021973747 0.8204772769167022 1.0000 C C3 1.0 0.08728863429074525 0.7683807031443237 0.8591299071409578 1.0000 C C4 1.0 0.0441205610534603 0.7568977178480336 0.7659817158893829 1.0000 C C5 1.0 0.05675839440390829 0.7032673415249607 0.6223775598223475 1.0000 N N1 1.0 0.024269607888752383 0.6781170450703017 0.5053602235945881 1.0000 N N2 1.0 0.1095566670245371 0.6174032266151894 0.4371646804765214 1.0000 C C6 1.0 0.1104697284108954 0.6651018451567158 0.5795248291887607 1.0000 F F1 1.0 0.07906701907499869 0.8182297280867975 1.0 1.0000 H H1 1.0 0.17093449965489668 0.7412461488580513 0.9060262588354016 1.0000 N N3 1.0 0.05803411527850745 0.6274571904129819 0.40166493961771094 1.0000 C C7 1.0 0.039464702119009654 0.593114748693512 0.25269694086325506 1.0000 H H2 1.0 0.06838744449158704 0.5116645277232746 0.200955259483033 1.0000 H H3 1.0 0.03661577038472309 0.7064639943815456 0.1898531300264507 1.0000 H H4 1.0 -3.5777361263325413e-17 0.5360779178359725 0.2593948972362859 1.0000 C C8 1.0 0.4201984926148119 0.40314963937023274 0.3746327368512565 1.0000 C C9 1.0 0.3887563247606737 0.35362402814706484 0.25799050204965696 1.0000 C C10 1.0 0.3347470725698047 0.3978614631340993 0.2938490051635925 1.0000 C C11 1.0 0.33620137097170366 0.4716117234336437 0.4291889174875534 1.0000 O O1 1.0 0.3882501865357304 0.4759347061544317 0.47888265742280345 1.0000 C C12 1.0 0.29613557090176895 0.5432275110072389 0.5234485640602181 1.0000 C C13 1.0 0.30424765900419964 0.6302226262804898 0.6515332941926766 1.0000 C C14 1.0 0.2560090928541104 0.6860025574201768 0.7159541619180155 1.0000 C C15 1.0 0.21014135936934866 0.6430923283279367 0.6396264395141351 1.0000 S S1 1.0 0.22752148460050103 0.5303317886871651 0.48098584717573484 1.0000 H H5 1.0 0.2550987229397273 0.7584024541684007 0.8157160541291548 1.0000 H H6 1.0 0.2998134899096842 0.38060209901322345 0.2250122214718619 1.0000 H H7 1.0 0.34390574071113267 0.6541174632389097 0.6955649470572268 1.0000 S S2 1.0 0.41149391402951285 0.27327435973783454 0.08689597988613199 1.0000 C C16 1.0 0.39000086553573904 0.058874265799579634 0.10296784353536717 1.0000 H H8 1.0 0.4017605163280239 0.0 -2.4514575378056935e-17 1.0000 H H9 1.0 0.3464944322710193 0.050399613417618144 0.11570785519388252 1.0000 H H10 1.0 0.4103887726928096 0.0001571812683957204 0.19499514548044272 1.0000 C C17 1.0 0.5942094018246811 0.3903522134032528 0.46602073483837536 1.0000 C C18 1.0 0.5653205644453622 0.2563636566032059 0.415598422568403 1.0000 C C19 1.0 0.5097640029122894 0.26307674803838227 0.38726464381496584 1.0000 C C20 1.0 0.47759386594680314 0.39931661536253577 0.4055602937081362 1.0000 C C21 1.0 0.5062458585052624 0.53724572993154 0.46020904427052806 1.0000 N N4 1.0 0.48832261017542977 0.6891263667462906 0.48933001551009625 1.0000 N N5 1.0 0.5776848225125495 0.6824907638770299 0.5355196831582836 1.0000 C C22 1.0 0.5625525266780785 0.5331148472979236 0.48901612811818873 1.0000 F F2 1.0 0.487064477789546 0.1209461718512524 0.34352759049468845 1.0000 H H11 1.0 0.5847288610919448 0.13959470266402527 0.39892518577665426 1.0000 N N6 1.0 0.5323698621984269 0.7668981788974654 0.5325657959502418 1.0000 C C23 1.0 0.5302682476949437 0.9356891780909242 0.5821214823294467 1.0000 H H12 1.0 0.5699773740245588 0.9889157343939868 0.5672024375699884 1.0000 H H13 1.0 0.5189725460479973 0.9403504305751922 0.6984175057712906 1.0000 H H14 1.0 0.5004051165460679 1.0 0.5163950810703036 1.0000 C C24 1.0 0.8449431719116653 0.6624898920215808 0.7635970869939864 1.0000 C C25 1.0 0.8801174052868153 0.5456876647476697 0.717203949090091 1.0000 C C26 1.0 0.8490655870840699 0.4307569611429865 0.6338238769585159 1.0000 C C27 1.0 0.7970218227318814 0.48538408912423914 0.6358553045404688 1.0000 O O2 1.0 0.7943673638759181 0.6282431360259566 0.715125418231884 1.0000 C C28 1.0 0.7477003804585046 0.4245468616994876 0.5735375658349129 1.0000 C C29 1.0 0.7404838262080271 0.28472458405514833 0.49132720144275105 1.0000 C C30 1.0 0.6869072160667593 0.2615913508505971 0.4454583046556628 1.0000 C C31 1.0 0.6519414160203911 0.3822337798291863 0.491550767271573 1.0000 S S3 1.0 0.6870238485465338 0.530930687671656 0.5937955506926881 1.0000 H H15 1.0 0.6744036361478455 0.1591310809943604 0.37845521272044086 1.0000 H H16 1.0 0.8640340526244049 0.3232634498428419 0.5788658919737388 1.0000 H H17 1.0 0.7728958691276007 0.20184735961951292 0.4640680922593501 1.0000 S S4 1.0 0.9507925615376639 0.5470529120674612 0.7477072224949552 1.0000 C C32 1.0 0.9571963825904343 0.3850301641860341 0.8874963043644664 1.0000 H H18 1.0 1.0 0.37575107971809724 0.9126931829433441 1.0000 H H19 1.0 0.943071666908258 0.26842791302108876 0.8446067368186899 1.0000 H H20 1.0 0.9351664460817398 0.4171939632554171 0.9872295299665584 1.0000 H H21 1.0 0.003650881904217543 0.7863924259497587 0.8007179443936899 1.0000 H H22 1.0 0.8496955606732806 0.7722213902013643 0.8276304030308893 1.0000