data_image0 _chemical_formula_structural C5N2CHCH3NCH3C4OC4SH3OCH5 _chemical_formula_sum "C17 N3 H15 O2 S1" _cell_length_a 12.322532494199997 _cell_length_b 9.331962711 _cell_length_c 3.3810264854999987 _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 0.30391867106560505 0.4265580618435026 0.568439068561683 1.0000 C C2 1.0 0.2186888187852939 0.3348297466852146 0.6667519484594112 1.0000 C C3 1.0 0.11057148342204119 0.3884600983485433 0.704907153203666 1.0000 C C4 1.0 0.08265495155962443 0.5294213891335381 0.6552794921901836 1.0000 C C5 1.0 0.16765185911843855 0.6242285720594966 0.562469270428908 1.0000 N N1 1.0 0.16670458751615272 0.7666562213184565 0.49496151747906797 1.0000 N N2 1.0 0.33908438002226327 0.6867878890948989 0.427000348205347 1.0000 C C6 1.0 0.27581047750530996 0.5738289763511251 0.5209923035073486 1.0000 H H1 1.0 0.047796603107130714 0.31200801471998074 0.7817518513491103 1.0000 C C7 1.0 0.23478723205329466 0.17696154672300848 0.7441063090128226 1.0000 H H2 1.0 0.315354352088668 0.1542811890903621 0.8608280152734701 1.0000 H H3 1.0 0.174630356131165 0.13845955033413754 0.9557511122904216 1.0000 H H4 1.0 0.22495721089027362 0.11338789342275575 0.4744818937325654 1.0000 N N3 1.0 0.26974933784630273 0.7951356053912976 0.4169575110239108 1.0000 C C8 1.0 0.30653543568076647 0.9406658454659999 0.3447800347022748 1.0000 H H5 1.0 0.32952672176853703 0.991432435986295 0.6231118428486504 1.0000 H H6 1.0 0.2404073268943995 1.0 0.209230225712173 1.0000 H H7 1.0 0.3763856265084337 0.9362002531473681 0.1490074480518292 1.0000 C C9 1.0 0.8789078703990163 0.4723835987689685 0.837595272277556 1.0000 C C10 1.0 0.9164086224901553 0.3549895346661764 0.6428898310089859 1.0000 C C11 1.0 0.8224855967042828 0.2851698943742167 0.48701674265544603 1.0000 C C12 1.0 0.7335538805886381 0.36505332922991773 0.5970615801909253 1.0000 O O1 1.0 0.7693123454908325 0.48043318073005514 0.814003840935011 1.0000 C C13 1.0 0.6194380673447395 0.3488022175724271 0.5316918574017484 1.0000 C C14 1.0 0.5671993627356842 0.24219482006029192 0.32434383268010036 1.0000 C C15 1.0 0.4533073048278982 0.259247547061914 0.31676535188147675 1.0000 C C16 1.0 0.41606697773474627 0.3783008196162947 0.5131498795530509 1.0000 S S1 1.0 0.5261769073160754 0.47415828216761496 0.7144675866219269 1.0000 H H8 1.0 0.3998860791821275 0.18630328116835085 0.16293511703104338 1.0000 H H9 1.0 0.9999999999999999 0.3230172875473248 0.615155580241609 1.0000 H H10 1.0 0.6100810692963049 0.15543204471769337 0.18231951578718256 1.0000 O O2 1.0 0.815334795037379 0.16346504147534616 0.26939714796860015 1.0000 C C17 1.0 0.9147916120169122 0.0938350985337535 0.1753971880265532 1.0000 H H11 1.0 0.9676108746324785 0.16343787194972206 0.0 1.0000 H H12 1.0 0.8932141106611521 -9.517595035535127e-17 0.001646239159577839 1.0000 H H13 1.0 0.957522338452232 0.05975077775897455 0.44303545270172073 1.0000 H H14 1.0 -7.207758795671063e-17 0.5666708070175441 0.6875250828022538 1.0000 H H15 1.0 0.9184074561561726 0.556653240178169 1.0 1.0000