data_image0 _chemical_formula_structural C5NONCOCH3OCH3C2SC2NC2OC2H3C5NONCOCH3OCH3C2SC2NC2OC2H5 _chemical_formula_sum "C32 N6 O8 H20 S2" _cell_length_a 23.185033048 _cell_length_b 8.675934529300001 _cell_length_c 4.3619534719 _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 0.15996777141190818 0.5529646665380121 0.4408226560157315 1.0000 C C2 1.0 0.14942548999725716 0.40255883227392125 0.35039344400302663 1.0000 C C3 1.0 0.09128422781707306 0.33818286410429255 0.3365835622635587 1.0000 C C4 1.0 0.04315320994059601 0.4218996847357872 0.40800480790658017 1.0000 C C5 1.0 0.05244744406369934 0.5769116179238662 0.49736834876301417 1.0000 N N1 1.0 0.014608100932994651 0.6823064999520708 0.5767792976031263 1.0000 O O1 1.0 0.04687202845258593 0.8111359279779853 0.6409615742375566 1.0000 N N2 1.0 0.10470642142601617 0.7861676533825018 0.6021925334420943 1.0000 C C6 1.0 0.1091893963816618 0.6422149089971926 0.5128355670941195 1.0000 O O2 1.0 0.09041895401485477 0.1896818517293235 0.24257239975535824 1.0000 C C7 1.0 0.035974722924621824 0.11576541345581552 0.20744086023133626 1.0000 H H1 1.0 0.00935327932684175 0.17568008281443048 0.038339440179116537 1.0000 H H2 1.0 0.012907856037143613 0.10950647220670717 0.42577994636220146 1.0000 H H3 1.0 0.045471431320256134 1.0237265123435481e-16 0.12663183432798034 1.0000 O O3 1.0 0.19307884751909632 0.311993357264119 0.24742793559186832 1.0000 C C8 1.0 0.21432858902172916 0.19539360563118224 0.4515611026089268 1.0000 H H4 1.0 0.23234266215396596 0.24812639668152148 0.6577677406884951 1.0000 H H5 1.0 0.24837757398395233 0.13615089507773256 0.3269371145490048 1.0000 H H6 1.0 0.18039550172048563 0.11367510382533673 0.5114981060603 1.0000 C C9 1.0 0.44757495800486463 0.8000310796098207 0.5451108218410888 1.0000 C C10 1.0 0.4778410298257342 0.6626268795811024 0.5267650068259775 1.0000 S S1 1.0 0.43016567663940986 0.5010437025912793 0.48518490887940374 1.0000 C C11 1.0 0.37066831610323436 0.6232354456386457 0.49732201949762844 1.0000 C C12 1.0 0.38776322822518156 0.7781080790779868 0.5288309373678901 1.0000 N N3 1.0 0.3395834290682267 0.8730708983013902 0.5355283447767947 1.0000 C C13 1.0 0.2918953576856683 0.7790499883642316 0.5088191366775958 1.0000 C C14 1.0 0.31031795621790736 0.626996684406619 0.48546028187632756 1.0000 O O4 1.0 0.26481785712742967 0.5304429459855906 0.45588026138064874 1.0000 C C15 1.0 0.21612831578138542 0.6238802166522016 0.46094116254390305 1.0000 C C16 1.0 0.2312112318452107 0.7774414153104738 0.4937432840983258 1.0000 H H7 1.0 0.3398381746227304 0.9883078190761562 0.5572160088038008 1.0000 H H8 1.0 0.46872027570982655 0.9101139087591846 0.5680283796839185 1.0000 H H9 1.0 0.20101187750526084 0.8713047527584229 0.5071352132365692 1.0000 C C17 1.0 0.6681571595360014 0.6159208519674186 0.5244781587281563 1.0000 C C18 1.0 0.6311024906113819 0.490130865158003 0.539758556772147 1.0000 C C19 1.0 0.5689771276706441 0.5053394545098921 0.5367568853915725 1.0000 C C20 1.0 0.5398630508866031 0.645457293838272 0.5371705646092956 1.0000 C C21 1.0 0.577681853585081 0.7770550181000431 0.5467141142524024 1.0000 N N4 1.0 0.5648778836064567 0.9244007095621871 0.5623382401719103 1.0000 O O5 1.0 0.6165600696925951 1.0 0.5675734450972055 1.0000 N N5 1.0 0.6622616369625801 0.900615335306182 0.5558932410949818 1.0000 C C22 1.0 0.6394225280208883 0.7622437749347067 0.5446079740427046 1.0000 O O6 1.0 0.5360259940829394 0.37614975120879635 0.5100269991259097 1.0000 C C23 1.0 0.5374835991305592 0.2592509169593142 0.7429650207131546 1.0000 H H10 1.0 0.5440890049060412 0.3102740902791475 0.9692356205850248 1.0000 H H11 1.0 0.5710397556298537 0.17519782889862812 0.6939368366718318 1.0000 H H12 1.0 0.4953526508167175 0.2039643559346657 0.73685527736727 1.0000 O O7 1.0 0.6505313349467519 0.3417510332617997 0.5358913378967809 1.0000 C C24 1.0 0.6841004142699809 0.29129056679314347 0.7935882576005981 1.0000 H H13 1.0 0.7213856697712481 0.36476606097157094 0.8333563537569381 1.0000 H H14 1.0 0.6987688611079006 0.1756565680795843 0.7371368664094071 1.0000 H H15 1.0 0.6573550611917162 0.2876402571702381 1.0 1.0000 C C25 1.0 0.9609236144919727 0.49186328437454285 0.17974622144662217 1.0000 C C26 1.0 0.9592524482995508 0.342796003952782 0.08041271482137473 1.0000 S S2 1.0 0.8899614266877192 0.2605440648919215 0.09008155550747877 1.0000 C C27 1.0 0.8617826607895891 0.43239236914834983 0.2335617961913363 1.0000 C C28 1.0 0.9053521677516307 0.543717544060421 0.26756415599537064 1.0000 N N6 1.0 0.8819907331580871 0.6791829629649624 0.3820096098077317 1.0000 C C29 1.0 0.8235382733365169 0.6548328229441335 0.41819440554587817 1.0000 C C30 1.0 0.8107603833077788 0.5051966270259117 0.3292271210711628 1.0000 O O8 1.0 0.7538295768056996 0.4754414673565788 0.36364229032206524 1.0000 C C31 1.0 0.7296779466898088 0.6107977538792652 0.47831594356534934 1.0000 C C32 1.0 0.771409818652073 0.7233839616360462 0.5146549487888407 1.0000 H H16 1.0 0.9034381326623502 0.7779625945430658 0.4194222832008104 1.0000 H H17 1.0 0.9999999999999999 0.5596310394578027 0.1885466061474886 1.0000 H H18 1.0 0.7632495136998089 0.8384607305107135 0.5953855184449658 1.0000 H H19 1.0 3.830826627942813e-17 0.37587546627822627 0.3975818146094517 1.0000 H H20 1.0 0.9947916895201312 0.27364013191689557 -1.0180970812983574e-16 1.0000