data_image0 _chemical_formula_structural C5N2CHCH3NCH3C2SC2NC2OC2H5 _chemical_formula_sum "C16 N4 H12 S1 O1" _cell_length_a 12.314650003099999 _cell_length_b 8.2741131454 _cell_length_c 1.7688357335000005 _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 0.3213590612078936 0.41285547413611756 0.4582816941944146 1.0000 C C2 1.0 0.2744974440239112 0.2583956507760134 0.468434149088836 1.0000 C C3 1.0 0.15928930963577542 0.2400291928089157 0.45757745186348026 1.0000 C C4 1.0 0.08689217756336017 0.3656827358086274 0.4380325908313068 1.0000 C C5 1.0 0.13203490703273668 0.5216198693269565 0.430090287126145 1.0000 N N1 1.0 0.0831867060811408 0.6674167750014535 0.40923902552989694 1.0000 N N2 1.0 0.26480820710122444 0.70594778508043 0.4248333014016419 1.0000 C C6 1.0 0.2462713877322179 0.5451251920464221 0.44021271023242825 1.0000 H H1 1.0 0.1281444702125315 0.1175971280911171 0.46567050862894593 1.0000 C C7 1.0 0.3397222100463156 0.10379703215413079 0.49105718566715045 1.0000 H H2 1.0 0.3919744920549816 0.0977335890976514 0.9881332449913445 1.0000 H H3 1.0 0.2852489151226975 0.0 0.5026809776963386 1.0000 H H4 1.0 0.39269541462263585 0.09180072326207957 0.0 1.0000 N N3 1.0 0.16589852667235475 0.7690749569019061 0.4045320520431469 1.0000 C C8 1.0 0.14925876014643513 0.942781874023175 0.4199236234504755 1.0000 H H5 1.0 0.15365609013034595 0.9871200240282855 1.0 1.0000 H H6 1.0 0.0693929587186709 0.9676636866455293 0.18673620989464274 1.0000 H H7 1.0 0.21215997569092937 1.0 0.0817289278829466 1.0000 C C9 1.0 0.8928657224551338 0.46185268234149324 0.4930294482316892 1.0000 C C10 1.0 0.9197685843242573 0.30186548878517344 0.49665239929414823 1.0000 S S1 1.0 0.8067410019853672 0.1718842423118987 0.4915293701578764 1.0000 C C11 1.0 0.7195687855740387 0.3380079806685791 0.48424686265532185 1.0000 C C12 1.0 0.7786554066649208 0.4832357078320695 0.48593271400009275 1.0000 N N4 1.0 0.7076863434450976 0.613498683858595 0.4799729672014793 1.0000 C C13 1.0 0.6035811473674767 0.5513699891493873 0.4741381482273182 1.0000 C C14 1.0 0.6097395813287269 0.38425826966937093 0.4766558859209072 1.0000 O O1 1.0 0.509304035187452 0.3180263727313085 0.4716852244663227 1.0000 C C15 1.0 0.43665439706742537 0.44743227573074557 0.46577710134212413 1.0000 C C16 1.0 0.49224795867312754 0.592685394969049 0.46716376153535005 1.0000 H H8 1.0 0.7287047361590475 0.7307231341115183 0.47888498075731556 1.0000 H H9 1.0 0.9522456575256332 0.5580485950892542 0.49541966515230423 1.0000 H H10 1.0 0.45407204713835764 0.7094780211053313 0.462614712605816 1.0000 H H11 1.0 -7.212372413966631e-17 0.34689846612693864 0.42973624588413506 1.0000 H H12 1.0 0.9999999999999999 0.24980557127734052 0.5022253023700576 1.0000