data_image0 _chemical_formula_structural C5N2CFHNCH3C4OC2OC2SHFH2 _chemical_formula_sum "C15 N3 F2 H7 O2 S1" _cell_length_a 12.4382077219 _cell_length_b 7.537173758900001 _cell_length_c 1.5447597359999996 _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 0.31951638890887724 0.3502749242688685 0.30634597748215775 1.0000 C C2 1.0 0.2695340673477581 0.18576417386513072 0.30767275779124803 1.0000 C C3 1.0 0.15676447770419988 0.16786659879055962 0.30376802700403893 1.0000 C C4 1.0 0.08603826837654119 0.3065230171285286 0.2994661273978207 1.0000 C C5 1.0 0.13434738712859665 0.47556752909768735 0.30068477885288425 1.0000 N N1 1.0 0.08810486098977934 0.6372321333349433 0.2943724937947247 1.0000 N N2 1.0 0.2683830705466037 0.6742710622796757 0.29999590531792575 1.0000 C C6 1.0 0.24793853061081667 0.4985624066133271 0.30449848292783305 1.0000 F F1 1.0 0.11808229570840799 0.0 0.3044527123148685 1.0000 H H1 1.0 0.315973075435956 0.06435300090133368 0.31075017519747183 1.0000 N N3 1.0 0.17147466355982335 0.7464052127041643 0.29130534141524245 1.0000 C C7 1.0 0.15693419990591895 0.937609743181955 0.32747406467875495 1.0000 H H2 1.0 0.22436815284780434 1.0 0.0 1.0000 H H3 1.0 0.15399336066140337 0.9814257401012296 1.0 1.0000 H H4 1.0 0.0817096937133923 0.9699189506368646 0.0067302729076310274 1.0000 C C8 1.0 0.9224703659915486 0.3172890826586195 0.3116671690619467 1.0000 C C9 1.0 0.8917653863160957 0.49125502996767584 0.31299325968449515 1.0000 C C10 1.0 0.7780108853111981 0.4907676656428635 0.31650534546299214 1.0000 C C11 1.0 0.7474492641516881 0.31571371532865994 0.3166196003829559 1.0000 O O1 1.0 0.8337471075869668 0.2065570156667336 0.31337019959717544 1.0000 C C12 1.0 0.6338942724535557 0.3129669238571811 0.30699573703803484 1.0000 C C13 1.0 0.6048152887778634 0.4910756560082521 0.30769002681980856 1.0000 O O2 1.0 0.6924452624983459 0.6036989493611022 0.3119872328158611 1.0000 C C14 1.0 0.49413815955801843 0.5262359968040407 0.3093299544674308 1.0000 C C15 1.0 0.43557797994970293 0.3709422235487956 0.31005124178094184 1.0000 S S1 1.0 0.5204557955405438 0.17921528385954802 0.3092450140090912 1.0000 H H5 1.0 0.45754317426133706 0.6559147078654461 0.3092497258745227 1.0000 F F2 1.0 0.9573426736742944 0.631190219488095 0.31221289742368097 1.0000 H H6 1.0 0.0 0.28717809044061315 0.2959663733752315 1.0000 H H7 1.0 0.9999999999999999 0.25455262243814963 0.31311687541291544 1.0000