data_image0 _chemical_formula_structural C5N2CHCH3NCH3C4OC4SH3OCH3C5N2CHCH3NCH3C4OC4SH3OCH5 _chemical_formula_sum "C34 N6 H28 O4 S2" _cell_length_a 23.7393517311 _cell_length_b 11.560597286 _cell_length_c 5.1129399678 _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 0.16080164803738387 0.5443891356047362 0.4385180663806503 1.0000 C C2 1.0 0.116752180400487 0.4721852757824714 0.36068435041561925 1.0000 C C3 1.0 0.05964701507181339 0.5103290194568585 0.37684627620008254 1.0000 C C4 1.0 0.04368404338276128 0.6174302117022986 0.4644675066509394 1.0000 C C5 1.0 0.0873502963555406 0.69212574781839 0.5416947889947021 1.0000 N N1 1.0 0.08542496423536641 0.8010655577471691 0.6356515937343252 1.0000 N N2 1.0 0.1766511179918258 0.7450699839212442 0.6154270978569576 1.0000 C C6 1.0 0.14458311576400235 0.6566354416127699 0.5283781914737467 1.0000 H H1 1.0 0.027373446944159274 0.45032820908869425 0.3130529180041823 1.0000 C C7 1.0 0.12629177410402184 0.3524198575651344 0.25120941997929636 1.0000 H H2 1.0 0.16352080750859357 0.34868400423233975 0.12678665777077977 1.0000 H H3 1.0 0.13194203679524255 0.2879864554690275 0.4056050431963767 1.0000 H H4 1.0 0.09001221102851857 0.32558204197270574 0.13522511311579022 1.0000 N N3 1.0 0.13921912523290542 0.8261170587583427 0.673022168981313 1.0000 C C8 1.0 0.15637360497661704 0.9354459580212385 0.7880212856936097 1.0000 H H5 1.0 0.1595548435864761 0.9268507891003097 1.0 1.0000 H H6 1.0 0.12480419619962033 1.0 0.7393871934363141 1.0000 H H7 1.0 0.19719580129760714 0.9591250851656039 0.708076666184244 1.0000 C C9 1.0 0.45374196628497765 0.3031977936074954 0.5525808977991341 1.0000 C C10 1.0 0.4253332953600471 0.20382355948455444 0.6208303309623694 1.0000 C C11 1.0 0.36722005446675515 0.23096797377706 0.6086436696691779 1.0000 C C12 1.0 0.36267293681490353 0.34515301234756623 0.5322789496139955 1.0000 O O1 1.0 0.4159012032693999 0.3883973433135295 0.4986189833355235 1.0000 C C13 1.0 0.3163590134966169 0.42100270577663285 0.48453187506638573 1.0000 C C14 1.0 0.31863925582644786 0.5340519647437876 0.399707201252229 1.0000 C C15 1.0 0.2651875263616685 0.5858835497887612 0.37411310972677986 1.0000 C C16 1.0 0.22074613318251637 0.5143289163009427 0.4340454655787597 1.0000 S S1 1.0 0.2462796536832429 0.37768021020743653 0.531753191006046 1.0000 H H8 1.0 0.2591236069492688 0.6745258402386667 0.31411224958916284 1.0000 H H9 1.0 0.44403681292149433 0.12198537788422012 0.670792199517207 1.0000 H H10 1.0 0.35802762783388653 0.5770061822824748 0.3576249849627659 1.0000 O O2 1.0 0.3217794382941241 0.16349709963419956 0.6568159411316138 1.0000 C C17 1.0 0.3325827035477418 0.04770915322583963 0.7367446351655168 1.0000 H H11 1.0 0.35552782266345906 -7.682807364769277e-17 0.5857097053671376 1.0000 H H12 1.0 0.29159468901298624 0.007888579892877947 0.7667614067033286 1.0000 H H13 1.0 0.3564133139118347 0.045514454416399536 0.9198574957694422 1.0000 C C18 1.0 0.6347969376837623 0.3709635264255324 0.49976546683365103 1.0000 C C19 1.0 0.6124998442080984 0.2704239625651466 0.6116669577181966 1.0000 C C20 1.0 0.5535189030998501 0.2529786654139143 0.6243459463056363 1.0000 C C21 1.0 0.5130208470412886 0.3295094640839303 0.5332178178444523 1.0000 C C22 1.0 0.5349483593338021 0.433000914741837 0.4223703363036384 1.0000 N N4 1.0 0.5087127527656551 0.5246696275585495 0.313960865589962 1.0000 N N5 1.0 0.602588629017173 0.5549812479559111 0.2908320796380933 1.0000 C C23 1.0 0.594080899817668 0.45201821291952227 0.4081709066296697 1.0000 H H14 1.0 0.5393654001901719 0.17405929363501224 0.7177184218884894 1.0000 C C24 1.0 0.6489573651254101 0.17716787978423484 0.7304689620494473 1.0000 H H15 1.0 0.687164800243015 0.21273699428820317 0.8168752986546656 1.0000 H H16 1.0 0.6257781226956717 0.13100596489370686 0.8822732313911757 1.0000 H H17 1.0 0.661921597033934 0.11306517638002252 0.5850195161761391 1.0000 N N6 1.0 0.5509549854752479 0.5919237328755437 0.24153722443007314 1.0000 C C25 1.0 0.5410262691577244 0.7047633547850237 0.12538236377452347 1.0000 H H18 1.0 0.5371268277176818 0.7700491292332003 0.27838261563091293 1.0000 H H19 1.0 0.5022174831497626 0.7006279272532735 0.013093455002720454 1.0000 H H20 1.0 0.57658632981406 0.7253996045909836 0.0 1.0000 C C26 1.0 0.8796044163263441 0.7307528715346343 0.5598274144673012 1.0000 C C27 1.0 0.9221878983755043 0.6562823933922474 0.5030999409341433 1.0000 C C28 1.0 0.8959736802305018 0.5467212484474394 0.4594913965537681 1.0000 C C29 1.0 0.8388624908830757 0.5617367588752801 0.4922393681619788 1.0000 O O3 1.0 0.8292174640898613 0.6757785993342142 0.5544974653633367 1.0000 C C30 1.0 0.7918166460828205 0.48469685853392325 0.47630734120429663 1.0000 C C31 1.0 0.7921809959099756 0.3686766812093241 0.4149276220649313 1.0000 C C32 1.0 0.7379774587293764 0.3186155232187369 0.4161989597182064 1.0000 C C33 1.0 0.6950642485693281 0.3941172912681286 0.47607268321739354 1.0000 S S2 1.0 0.7229643506236023 0.5334896163512982 0.5312059226208075 1.0000 H H21 1.0 0.7306196039244716 0.22891366423643097 0.36827277872581793 1.0000 H H22 1.0 0.9663278691114048 0.6772292466481129 0.49399142209893415 1.0000 H H23 1.0 0.8303807767368456 0.3221405343398621 0.3696584551555469 1.0000 O O4 1.0 0.9197204252126521 0.4436935680227967 0.39699310660464976 1.0000 C C34 1.0 0.9794102057488091 0.44209686029711937 0.3711278875852872 1.0000 H H24 1.0 0.9933918613710717 0.4998523524383929 0.2145204368342984 1.0000 H H25 1.0 0.9906435200077931 0.35354197769258755 0.32190589734387065 1.0000 H H26 1.0 1.0 0.4664545170023665 0.5544877645453508 1.0000 H H27 1.0 3.7413760483465826e-17 0.6437103460140371 0.4736931201916938 1.0000 H H28 1.0 0.8785084929374203 0.8214913048567895 0.6060349402915594 1.0000