data_image0 _chemical_formula_structural C5NONCOCH3OCH3C4OC4SH3OCH5 _chemical_formula_sum "C17 N2 O5 H14 S1" _cell_length_a 13.2343013833 _cell_length_b 7.387848581 _cell_length_c 3.723510352400001 _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 0.3529365524722023 0.5248242173332652 0.43140208227556975 1.0000 C C2 1.0 0.27342681288535775 0.40279879522073264 0.43065276546537157 1.0000 C C3 1.0 0.1684960879849604 0.4600045474321288 0.3913359742536486 1.0000 C C4 1.0 0.14113063536220216 0.6376982932780006 0.37804885776473873 1.0000 C C5 1.0 0.21980208734483675 0.767025240104877 0.4018994642073283 1.0000 N N1 1.0 0.21531984056943435 0.9447899411407821 0.40192015457547786 1.0000 O O1 1.0 0.3139117359864817 1.0 0.42813977567497963 1.0000 N N2 1.0 0.3801568568665528 0.8579999662827414 0.44396845120478196 1.0000 C C6 1.0 0.3234116333032112 0.7121775496768266 0.4300161247485082 1.0000 O O2 1.0 0.09518957218169945 0.33211173339558187 0.34307767050429006 1.0000 C C7 1.0 0.06435182686520013 0.22992054682448287 0.6504989646769217 1.0000 H H1 1.0 0.04094018976201509 0.32011663919076744 0.868246966042731 1.0000 H H2 1.0 0.12415512451404433 0.13989825937392206 0.7434427311624735 1.0000 H H3 1.0 6.711184776409074e-17 0.14939286000507157 0.5637422896238273 1.0000 O O3 1.0 0.287219865840185 0.21940280206454862 0.4425678614638031 1.0000 C C8 1.0 0.33238303215240333 0.14629396548266904 0.7624859363342535 1.0000 H H4 1.0 0.410188195385224 0.1913104606711754 0.7956233403219904 1.0000 H H5 1.0 0.3307110847742121 0.0 0.7294908898398044 1.0000 H H6 1.0 0.28825072776518357 0.1844103017357171 0.998870706510245 1.0000 C C9 1.0 0.8795397536652984 0.6051915382779552 0.830897287583972 1.0000 C C10 1.0 0.9210167933746 0.46550883837070894 0.6445743795107275 1.0000 C C11 1.0 0.8384787629366364 0.376708234959966 0.4711057090976923 1.0000 C C12 1.0 0.751783950428603 0.4688310089364568 0.5634492533497917 1.0000 O O4 1.0 0.7780463511125244 0.6096224454414003 0.786314765531092 1.0000 C C13 1.0 0.6476365018266494 0.4444632203406011 0.47385489737197806 1.0000 C C14 1.0 0.6055434654459793 0.3128681903747317 0.25770659833979087 1.0000 C C15 1.0 0.4998421612754991 0.328530104859224 0.2254375072326441 1.0000 C C16 1.0 0.45893712019920063 0.4715143345058223 0.4124739830547437 1.0000 S S1 1.0 0.5549305000615551 0.5927375333140982 0.6353705088197514 1.0000 H H7 1.0 0.4540753856477122 0.23749575439491533 0.06700279827050656 1.0000 H H8 1.0 0.9999999999999999 0.4311842582957779 0.6333287130194257 1.0000 H H9 1.0 0.6502098415605455 0.2100091186614426 0.12661645879300998 1.0000 O O5 1.0 0.8388944042644771 0.22975487013436394 0.25384536204948954 1.0000 C C17 1.0 0.9349045522352171 0.15168272043121878 0.1767764039049164 1.0000 H H10 1.0 0.9841933745015077 0.24849950441884944 0.04001773329405617 1.0000 H H11 1.0 0.920269388414299 0.0375173879595787 0.0 1.0000 H H12 1.0 0.9717009562157475 0.10342330707278466 0.4217933515043664 1.0000 H H13 1.0 0.06302575237953476 0.6765871747094487 0.3442808610895162 1.0000 H H14 1.0 0.9111315891910923 0.7087884682919707 1.0 1.0000