data_image0 _chemical_formula_structural C5N2CFHNCH3C4OC4SH3SCH5 _chemical_formula_sum "C16 N3 F1 H12 O1 S2" _cell_length_a 14.4708006999 _cell_length_b 8.1124228776 _cell_length_c 2.6784376018 _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 0.26525932362032495 0.3341434198141733 0.6329480887517012 1.0000 C C2 1.0 0.19453891982766736 0.2195822040932606 0.5888409084983299 1.0000 C C3 1.0 0.1017151319629584 0.2676207099970964 0.5248828797636392 1.0000 C C4 1.0 0.07190629472266793 0.427181303882575 0.4930452239815177 1.0000 C C5 1.0 0.1422965702868279 0.546337405775278 0.5326399208782195 1.0000 N N1 1.0 0.13698834710049582 0.7120878356761662 0.514619551141936 1.0000 N N2 1.0 0.2867502509262445 0.641498575853284 0.6245970641525213 1.0000 C C6 1.0 0.23656329180344904 0.5018065153679877 0.6019031309210171 1.0000 F F1 1.0 0.03900956824758838 0.14416427324434472 0.48817268004350356 1.0000 H H1 1.0 0.20883578314508075 0.08883337229496101 0.5960648020797957 1.0000 N N3 1.0 0.22420205087355113 0.7587132217176666 0.5689100776422652 1.0000 C C7 1.0 0.24922203275351043 0.9320298332915397 0.5934877797159516 1.0000 H H2 1.0 0.32152148916902373 0.9432731213543265 0.49009958194203235 1.0000 H H3 1.0 0.23892005685793816 0.9782338557464058 0.971826178347673 1.0000 H H4 1.0 0.20546796381630392 1.0 0.3357856238262135 1.0000 C C8 1.0 0.7549648847403098 0.44332287339586707 0.6110871996420763 1.0000 C C9 1.0 0.7868352684919973 0.29487062943983144 0.7736446332397064 1.0000 C C10 1.0 0.706851784073751 0.19514414494727936 0.8617956711587264 1.0000 C C11 1.0 0.6317883254009005 0.28983024782795735 0.7444047856705984 1.0000 O O1 1.0 0.6610884300594443 0.4427885587816759 0.5917622472275734 1.0000 C C12 1.0 0.5338281008841053 0.26038515328541706 0.7533628509934102 1.0000 C C13 1.0 0.4887830691738348 0.1171583593631869 0.882444418720675 1.0000 C C14 1.0 0.3919330340538234 0.13062809821293575 0.8585463661556337 1.0000 C C15 1.0 0.3607479190585545 0.28344163844676945 0.7098729243579275 1.0000 S S1 1.0 0.45488723197227693 0.4160244453255694 0.6030497341489348 1.0000 H H5 1.0 0.3460568239831127 0.03033033538961577 0.9538951879942954 1.0000 H H6 1.0 0.7061353948002761 0.07048927886623854 1.0 1.0000 H H7 1.0 0.5243784659305297 0.005961134759570897 0.9941029537931423 1.0000 S S2 1.0 0.9045349799400146 0.24462711677415727 0.8841930702467933 1.0000 C C16 1.0 0.928354047671518 0.10797898247128225 0.3510305767318026 1.0000 H H8 1.0 1.0 0.06882125890424128 0.39057568904982665 1.0000 H H9 1.0 0.9199827156759885 0.17387085279968667 0.0 1.0000 H H10 1.0 0.8837453614289895 0.0 0.35905653615141103 1.0000 H H11 1.0 -6.137728230244115e-17 0.458367986433183 0.440367693840371 1.0000 H H12 1.0 0.7888203006333215 0.5559062231028783 0.5037773657273932 1.0000