data_image0 _chemical_formula_structural C3H8C17N4ZnC4HCHCHC4H9C4H9C4OCOCH3C2H6C4HCHCHC4H9C4H9C6HCHCH2CO2H _chemical_formula_sum "C65 H64 N4 Zn1 O4" _cell_length_a 27.1831 _cell_length_b 27.1875 _cell_length_c 19.3163 _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 0.43845913029565725 0.693509984332059 0.4964684060359472 1.0000 C C2 1.0 0.4225911330360095 0.6424457439506418 0.4972421183920355 1.0000 C C3 1.0 0.3727639073565917 0.6270863651900145 0.49898518675035675 1.0000 H H1 1.0 0.2748253836162117 0.4854683362493935 0.4951039308183094 1.0000 H H2 1.0 0.6527515508087706 0.5866834550393851 0.5014963099885847 1.0000 H H3 1.0 0.6533204892016908 0.48573280349404724 0.5010965142936255 1.0000 H H4 1.0 0.5145407997636546 0.7248242415364834 0.495186376286411 1.0000 H H5 1.0 0.4136301319104656 0.7255610211985639 0.4961069825729905 1.0000 H H6 1.0 0.27421363478719324 0.5863232269863975 0.4955934367323212 1.0000 H H7 1.0 0.5141094822975615 0.3466088599847629 0.5006482540079962 1.0000 H H8 1.0 0.4131438097685349 0.3468719991938677 0.5020138207330057 1.0000 C C4 1.0 0.4889875796608762 0.37845444682210866 0.5005123827894635 1.0000 C C5 1.0 0.5045014619245376 0.4295137185015887 0.4997397448601028 1.0000 C C6 1.0 0.5545133808751471 0.44517476067137435 0.49991498236854287 1.0000 C C7 1.0 0.4382927514683839 0.37868354888567773 0.5010681945794615 1.0000 C C8 1.0 0.42306956833665793 0.429959515027082 0.5000512044623048 1.0000 C C9 1.0 0.4891705029485293 0.6932014479188633 0.49619354736161936 1.0000 C C10 1.0 0.373561184462507 0.4459036006726522 0.49893310094332416 1.0000 C C11 1.0 0.6210493094104268 0.561405166194608 0.5010010736068997 1.0000 C C12 1.0 0.5042966212689143 0.6419482199909136 0.49733528685018363 1.0000 C C13 1.0 0.5697768704035088 0.5765742578019156 0.4999553502436427 1.0000 C C14 1.0 0.6213508015831212 0.5107171238546645 0.5008368705368312 1.0000 C C15 1.0 0.5702732886342642 0.4951459351359297 0.4999368986678991 1.0000 C C16 1.0 0.5539499550174096 0.6261119453465651 0.4990131416294571 1.0000 C C17 1.0 0.306247414379047 0.561466821631695 0.49589856716503716 1.0000 C C18 1.0 0.35733995858556394 0.5772896078734946 0.4966477261898935 1.0000 C C19 1.0 0.3065135630856423 0.5107667610459221 0.49579941931313354 1.0000 C C20 1.0 0.35778621625867507 0.4955861077472608 0.49688659431075777 1.0000 N N1 1.0 0.4632654164235377 0.6115345836763392 0.4974702107217839 1.0000 N N2 1.0 0.4641318848760161 0.4604680294958854 0.49951126255098904 1.0000 N N3 1.0 0.5393038688971366 0.5354972201716486 0.4994926436686933 1.0000 N N4 1.0 0.3882432027584314 0.5365753336741466 0.4969227512006261 1.0000 Zn Zn1 1.0 0.4636828754944609 0.536073742910702 0.4982116868114081 1.0000 C C21 1.0 0.5930280064543031 0.6652188002196315 0.49941317822710457 1.0000 C C22 1.0 0.6116997018569481 0.6832044286074518 0.5626168021462536 1.0000 C C23 1.0 0.6112197097090981 0.683934559370665 0.43636952756803127 1.0000 C C24 1.0 0.6481745480827562 0.7201343948877383 0.5639251807893396 1.0000 H H9 1.0 0.5970840136919143 0.6676504015309458 0.611306773713782 1.0000 C C25 1.0 0.6478381849003209 0.7206905591987182 0.4353673214810156 1.0000 H H10 1.0 0.5959843506236316 0.6691245342571108 0.387573050835446 1.0000 C C26 1.0 0.665355893608849 0.7383063757969954 0.49972237782129525 1.0000 H H11 1.0 0.6937511190139029 0.7675464423615141 0.49985841215634563 1.0000 C C27 1.0 0.6686225211347718 0.7408578168233977 0.6326228178096288 1.0000 C C28 1.0 0.6533113351718031 0.7955494599022346 0.6389272014054689 1.0000 C C29 1.0 0.6487682630859098 0.7130072898305003 0.6964315048773276 1.0000 C C30 1.0 0.7254676340838707 0.7367454416255813 0.6328558956030734 1.0000 H H12 1.0 0.6679142662031987 0.8178966189134491 0.5952448927672316 1.0000 H H13 1.0 0.6125119451265262 0.7992569581392996 0.6387568269354205 1.0000 H H14 1.0 0.6674669305649449 0.8116972859545365 0.6880704766430407 1.0000 H H15 1.0 0.6582647062445753 0.6731916032834637 0.6947855201147445 1.0000 H H16 1.0 0.6653563498146313 0.7286601128646298 0.7443336471749047 1.0000 H H17 1.0 0.608103424096477 0.7163107739873206 0.7015200390994117 1.0000 H H18 1.0 0.7407857680415706 0.750699409386346 0.682622801165321 1.0000 H H19 1.0 0.7373071180912365 0.6978110937694482 0.6264547740438333 1.0000 H H20 1.0 0.7424703827961115 0.7584947951994264 0.5903184492380317 1.0000 C C31 1.0 0.6682198244191342 0.7417319538690553 0.3668983887795898 1.0000 C C32 1.0 0.7247513431850016 0.7347326692048283 0.36525559117987216 1.0000 C C33 1.0 0.6462990650086795 0.7158284963716225 0.30281486653404865 1.0000 C C34 1.0 0.655401152930716 0.7971753985029817 0.3625830676628755 1.0000 H H21 1.0 0.7431380604025903 0.7543808513834592 0.40864664423587166 1.0000 H H22 1.0 0.7344151706458062 0.6950431274307913 0.3694052589010297 1.0000 H H23 1.0 0.7403739253227638 0.7491284405674827 0.3159162456192249 1.0000 H H24 1.0 0.6057400712960944 0.7208865453542058 0.29944114064927185 1.0000 H H25 1.0 0.6626508847399806 0.7317526832115865 0.2549294096143212 1.0000 H H26 1.0 0.6541671875488446 0.6756367403875264 0.3026827317510714 1.0000 H H27 1.0 0.6692520825022884 0.8133111739455023 0.3132477363963364 1.0000 H H28 1.0 0.6148502190304656 0.8028013834660813 0.36454341688521297 1.0000 H H29 1.0 0.672023481296593 0.8182671613171053 0.40607204973773986 1.0000 C C35 1.0 0.3336508298503933 0.6662700498190047 0.5039604166274129 1.0000 C C36 1.0 0.31449469920782674 0.685346596244134 0.567106321070683 1.0000 C C37 1.0 0.3143127407092503 0.6856364618562161 0.44061905552242575 1.0000 C C38 1.0 0.2774647897366129 0.7222435864613315 0.5658716336757752 1.0000 O O1 1.0 0.3270900434915935 0.6728347987616158 0.6339700518090483 1.0000 C C39 1.0 0.2776770457105628 0.7222042883158039 0.43954784172805367 1.0000 O O2 1.0 0.3346239203372003 0.6654082748485852 0.38157600185352625 1.0000 C C40 1.0 0.25955236832909273 0.7401334907364003 0.5030827520937625 1.0000 H H30 1.0 0.26355839187198166 0.735976150636672 0.6160936405692768 1.0000 H H31 1.0 0.2632301443936164 0.7366526505020616 0.3902354900306902 1.0000 H H32 1.0 0.23063726463896247 0.7687828663188003 0.5029236542875589 1.0000 C C41 1.0 0.3162691958496416 0.6833131429302098 0.3168344943234537 1.0000 C C42 1.0 0.36361241992432536 0.6363968842272467 0.6499154044144677 1.0000 H H33 1.0 0.3366586328103316 0.663021233284483 0.2759986992883268 1.0000 H H34 1.0 0.3230615674836572 0.7236168959171522 0.3104788567744497 1.0000 H H35 1.0 0.2760218364521723 0.6760342478207024 0.31084796340775467 1.0000 H H36 1.0 0.3647253400367955 0.6352722239208243 0.7074087902260289 1.0000 H H37 1.0 0.4005910700721364 0.6467078268407315 0.6298046819307213 1.0000 H H38 1.0 0.35340728017079104 0.599408751939143 0.6297481735795025 1.0000 C C43 1.0 0.33443791262768185 0.40689712981480164 0.49953536944835514 1.0000 C C44 1.0 0.31559769989798203 0.3887263479787737 0.4365924174059512 1.0000 C C45 1.0 0.31664849936212586 0.38824340716199685 0.5628309972413212 1.0000 C C46 1.0 0.2789207839078968 0.3520366349553834 0.43573982319102034 1.0000 H H39 1.0 0.33037059790241224 0.40392234971894886 0.3877615009251545 1.0000 C C47 1.0 0.27968169190559833 0.35182267140400597 0.5643316406277548 1.0000 H H40 1.0 0.33243702833664257 0.4028584294108593 0.611373332784134 1.0000 C C48 1.0 0.2614730341044923 0.3345252383570461 0.5001766775943141 1.0000 H H41 1.0 0.23247833146418714 0.3058857241630891 0.5003701870620022 1.0000 C C49 1.0 0.2592044916668107 0.3312804124821915 0.6330680186280018 1.0000 C C50 1.0 0.26438645268850197 0.27454449013520743 0.6335506796960747 1.0000 C C51 1.0 0.28670494205206887 0.35180796521678226 0.6967638230599047 1.0000 C C52 1.0 0.2042291907741978 0.3456179246007903 0.6394029301246023 1.0000 H H42 1.0 0.24322104824891488 0.257069540897351 0.590808530136859 1.0000 H H43 1.0 0.3035879235340478 0.26345707267478946 0.627722533340667 1.0000 H H44 1.0 0.25039221350113167 0.2591290549026045 0.6832323208953688 1.0000 H H45 1.0 0.28290890480972364 0.3924644199069622 0.7011275520313203 1.0000 H H46 1.0 0.27108327115570896 0.3354022274129575 0.7448112347744136 1.0000 H H47 1.0 0.3266323049234428 0.34271938056239143 0.6954071593042732 1.0000 H H48 1.0 0.18846387183764635 0.3312569310732904 0.6886849102647469 1.0000 H H49 1.0 0.1997747329316738 0.38634521870857325 0.6392001205955836 1.0000 H H50 1.0 0.18206223094695193 0.3305641673006417 0.595856812912731 1.0000 C C53 1.0 0.25811357329551077 0.33144777891535193 0.3672393284657102 1.0000 C C54 1.0 0.20265554123480936 0.3441349436122011 0.36250496286817213 1.0000 C C55 1.0 0.28413820441549836 0.3533207796899674 0.30319987833996953 1.0000 C C56 1.0 0.2652231041057017 0.27491961733796744 0.3656564249016004 1.0000 H H51 1.0 0.18138910606466443 0.3275755955867773 0.40587988991624063 1.0000 H H52 1.0 0.19692799266142738 0.38467999687162485 0.3642747806058963 1.0000 H H53 1.0 0.1868324694512824 0.33012150517315475 0.3130876000847442 1.0000 H H54 1.0 0.3243315664227341 0.3453869776334562 0.3031946153411115 1.0000 H H55 1.0 0.2682860604083744 0.3368965503503467 0.2553265981591354 1.0000 H H56 1.0 0.27906843523583147 0.39387224476084753 0.29970362312244575 1.0000 H H57 1.0 0.25085641730343683 0.25936094611933885 0.3162568984916607 1.0000 H H58 1.0 0.3049100789918184 0.26521290754222737 0.3697773212076519 1.0000 H H59 1.0 0.2455259624017039 0.25642243523644365 0.4089426203085469 1.0000 C C57 1.0 0.5916918560545552 0.40797807370980305 0.5008425105958376 1.0000 C C58 1.0 0.623868805156325 0.37590599424580834 0.5021786214685511 1.0000 C C59 1.0 0.6611730081407524 0.3387792942308052 0.5033589318159859 1.0000 C C60 1.0 0.6794807060757455 0.3206450578329346 0.5674607328729843 1.0000 C C61 1.0 0.6803122864734683 0.3194830154830319 0.440355073077729 1.0000 C C62 1.0 0.7158550197749739 0.28421472380382223 0.5684475911203963 1.0000 H H60 1.0 0.6645396407819721 0.3357627710769669 0.6163398011374727 1.0000 C C63 1.0 0.7166407503610615 0.2830495920581121 0.4416145008047346 1.0000 H H61 1.0 0.6659505784202825 0.3338016048109317 0.3906995856085163 1.0000 C C64 1.0 0.7346578806591803 0.2652067671962761 0.5055554674331622 1.0000 H H62 1.0 0.7302055941716569 0.27003924130486445 0.6181461545086757 1.0000 H H63 1.0 0.7320620305770182 0.26743568944809754 0.39330420976456304 1.0000 C C65 1.0 0.7734083047654166 0.22643387611244267 0.5038737270909415 1.0000 O O3 1.0 0.7912349604268262 0.20849228300438855 0.450874910508104 1.0000 O O4 1.0 0.7878898315576482 0.21211093432621628 0.5692141888371608 1.0000 H H64 1.0 0.813285207888903 0.18680499492223906 0.5599231127379795 1.0000