data_image0 _chemical_formula_structural C3H8C17N4ZnC4HCHCO3C3H9C4HCHCHC4H9C4H9C4HCHCO3C3H9C6HCHCH2CO2H _chemical_formula_sum "C61 H56 N4 Zn1 O8" _cell_length_a 27.20348 _cell_length_b 27.201340000000002 _cell_length_c 19.3211 _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 0.44072032247015175 0.6911165411658122 0.50034102837485 1.0000 C C2 1.0 0.4251272124214313 0.6400271269691581 0.4998579492733925 1.0000 C C3 1.0 0.3753861115755316 0.624392723861571 0.4997499369387588 1.0000 H H1 1.0 0.2769755743787076 0.48322545066469064 0.5016114892346782 1.0000 H H2 1.0 0.6549552200940576 0.584643079058222 0.5020023098803064 1.0000 H H3 1.0 0.6552592466513028 0.4838142592067531 0.5004618294772132 1.0000 H H4 1.0 0.516349544210291 0.7230505701907497 0.5016731975675284 1.0000 H H5 1.0 0.4157657514814369 0.7230259375795568 0.5007327606681358 1.0000 H H6 1.0 0.2766831631239135 0.5838040130651574 0.500840287691518 1.0000 H H7 1.0 0.5163354827739982 0.3446984041304875 0.5007296108151453 1.0000 H H8 1.0 0.41561034184704504 0.3448440451382954 0.5020006927037639 1.0000 C C4 1.0 0.49133942659896906 0.37658179411293463 0.5006705733839599 1.0000 C C5 1.0 0.5067213195094531 0.42764280507696745 0.4998963616614384 1.0000 C C6 1.0 0.5566051283008471 0.4434363580929035 0.4994045971155717 1.0000 C C7 1.0 0.44072941818274425 0.3766420509080353 0.5013797703214917 1.0000 C C8 1.0 0.42534720654307484 0.42780070195291603 0.5010994151189344 1.0000 C C9 1.0 0.4913515173758263 0.6911643248631715 0.5009604026753208 1.0000 C C10 1.0 0.375754202135626 0.4432974278835513 0.5018004639192756 1.0000 C C11 1.0 0.6232369948802695 0.559423169439593 0.5014546540246801 1.0000 C C12 1.0 0.5068132860559346 0.6400379089486101 0.5008604097012643 1.0000 C C13 1.0 0.5720549680570342 0.5747280672003424 0.5011483650652733 1.0000 C C14 1.0 0.6233686388213119 0.50880199520094 0.5005601279090521 1.0000 C C15 1.0 0.5723332285355343 0.4933454393937336 0.4998256063266201 1.0000 C C16 1.0 0.5564871904607785 0.624299887246723 0.5017657047369728 1.0000 C C17 1.0 0.3086895838988269 0.55896843196971 0.5004865735250479 1.0000 C C18 1.0 0.35978159718728053 0.5746438528054183 0.5000143944077101 1.0000 C C19 1.0 0.3087750572311444 0.5083235261258173 0.501056796514283 1.0000 C C20 1.0 0.35991217692258015 0.49294790103547004 0.5009838317934601 1.0000 N N1 1.0 0.46601299353284026 0.6093992547406974 0.4999976992286252 1.0000 N N2 1.0 0.4663035270039328 0.45850441746905307 0.5000711608004246 1.0000 N N3 1.0 0.541421161535939 0.5337191249598696 0.500031732022384 1.0000 N N4 1.0 0.39044610762831217 0.5338056473860243 0.500179164235504 1.0000 Zn Zn1 1.0 0.46595581169553796 0.5339367638786888 0.49996528842621774 1.0000 C C21 1.0 0.5953945223300998 0.6635376406687883 0.5020623107884132 1.0000 C C22 1.0 0.6139601787150426 0.6829572108507274 0.563924203049496 1.0000 C C23 1.0 0.6131301475390575 0.6820643307858519 0.4386720946180426 1.0000 C C24 1.0 0.6496969600548432 0.7207543552921639 0.5636772966370163 1.0000 H H9 1.0 0.6010361087710462 0.6694882534809894 0.6147664380900026 1.0000 C C25 1.0 0.6486304443336317 0.7197353702193507 0.4370925982626714 1.0000 H H10 1.0 0.5983224266312017 0.6669683198319867 0.38996935176319203 1.0000 C C26 1.0 0.6677228540295995 0.7400616771064038 0.49982409110401194 1.0000 O O1 1.0 0.6627201432687804 0.7351619151637095 0.6296539053570847 1.0000 O O2 1.0 0.666548832675599 0.7390092138210126 0.37556550148215306 1.0000 O O3 1.0 0.7019122428444308 0.7775543799947641 0.5054827865804703 1.0000 C C27 1.0 0.7262487059203435 0.7991414924524131 0.44687426592612467 1.0000 C C28 1.0 0.6471397354424789 0.7185683154947644 0.31311359908512704 1.0000 C C29 1.0 0.6995722223830747 0.7715576348029635 0.6440430896816969 1.0000 H H11 1.0 0.7012253117262865 0.7731773628093364 0.7015065986297142 1.0000 H H12 1.0 0.6895163713080408 0.8083858595136055 0.6234435176160684 1.0000 H H13 1.0 0.7362628155661044 0.7609894749421517 0.6234386017688127 1.0000 H H14 1.0 0.7528928197278225 0.8256072139750429 0.4697744108980782 1.0000 H H15 1.0 0.7002651659787649 0.8193866774959847 0.4126632292568944 1.0000 H H16 1.0 0.7466093964444652 0.7715012139251768 0.41551604861250585 1.0000 H H17 1.0 0.6659499754952922 0.7382473141260557 0.2702493472514527 1.0000 H H18 1.0 0.6065652036535615 0.7244216325903811 0.30883977098766324 1.0000 H H19 1.0 0.6548664594611067 0.6783169819383765 0.3088710488931514 1.0000 C C30 1.0 0.3362015552109998 0.6636394215372412 0.49974866004738583 1.0000 C C31 1.0 0.317649349213819 0.6821722197616807 0.5628313441361564 1.0000 C C32 1.0 0.31768735125715686 0.6823118577492742 0.4367407745352157 1.0000 C C33 1.0 0.2809542864681034 0.7189336115881555 0.5641397049896896 1.0000 H H20 1.0 0.3326444745867364 0.6671678084407814 0.6116512697759392 1.0000 C C34 1.0 0.28093466115187493 0.719011952818281 0.43571214151327176 1.0000 H H21 1.0 0.33267788515608754 0.667469277559387 0.387818660898522 1.0000 C C35 1.0 0.26330285202356885 0.7366282204656157 0.49995740275492556 1.0000 H H22 1.0 0.2345018716430694 0.7654568459823713 0.4999856061662989 1.0000 C C36 1.0 0.26008665306013307 0.7397625912862679 0.6326274935843847 1.0000 C C37 1.0 0.2040625038204203 0.7297691398965971 0.6361779738331367 1.0000 C C38 1.0 0.2844399810038636 0.7163333813427867 0.6968001052014808 1.0000 C C39 1.0 0.2689231635832551 0.7959973556492216 0.635411216553437 1.0000 H H23 1.0 0.18405614355921163 0.7476973157730311 0.5927411134526759 1.0000 H H24 1.0 0.19599321521243177 0.6896762724295399 0.6341355968167613 1.0000 H H25 1.0 0.18858316288857788 0.7445817691018646 0.6853547058800228 1.0000 H H26 1.0 0.3247964570575313 0.7230757855519143 0.6982188488583494 1.0000 H H27 1.0 0.2683825906556238 0.7325597079725553 0.7446571436585551 1.0000 H H28 1.0 0.2782856776321221 0.6758958857554447 0.6990333340029958 1.0000 H H29 1.0 0.25415422478018246 0.8115466987817475 0.6845764124139605 1.0000 H H30 1.0 0.30884113950259395 0.8047537711778501 0.6326790470862319 1.0000 H H31 1.0 0.25037985248920464 0.8153710195981362 0.5919162238199889 1.0000 C C40 1.0 0.2600366588726875 0.7399913720757839 0.36737057880761126 1.0000 C C41 1.0 0.2698576640628463 0.7960435637388816 0.3643089780416273 1.0000 C C42 1.0 0.28347241797974876 0.7159191854873183 0.3030031080329582 1.0000 C C43 1.0 0.2038283064625871 0.7310810152218363 0.36454679535480644 1.0000 H H32 1.0 0.25179377099011535 0.8157376413399733 0.4079171556211669 1.0000 H H33 1.0 0.3099162507050859 0.8041854389098386 0.3666717374735253 1.0000 H H34 1.0 0.2551316879559416 0.8117651221070115 0.3152476662062307 1.0000 H H35 1.0 0.2767594607870418 0.6755630176907534 0.30129368636154424 1.0000 H H36 1.0 0.2671832204968417 0.7321443959784243 0.2552976692588141 1.0000 H H37 1.0 0.3238854758903061 0.7221858017697803 0.3007833189582695 1.0000 H H38 1.0 0.18835590330878652 0.7459169238973864 0.3153797095946846 1.0000 H H39 1.0 0.19508384339482326 0.6911546409922299 0.3671686475703835 1.0000 H H40 1.0 0.18444270909579513 0.749593451662673 0.4080564691099094 1.0000 C C44 1.0 0.3365342698378549 0.4043865926424149 0.502130112504875 1.0000 C C45 1.0 0.3179762812158044 0.38670948140015055 0.4387196656849169 1.0000 C C46 1.0 0.31712867536901246 0.38582350417736233 0.5640002946218046 1.0000 C C47 1.0 0.28025514991873113 0.351265787784972 0.437125794869002 1.0000 H H41 1.0 0.3332981048115477 0.40138461266525954 0.39008386528088795 1.0000 C C48 1.0 0.2792591539720074 0.3501736526103307 0.5637218500367034 1.0000 H H42 1.0 0.3307228826963717 0.39853468460309177 0.6148913794632692 1.0000 C C49 1.0 0.2598909708021513 0.33223795597711836 0.4998571924548248 1.0000 O O4 1.0 0.2609256017690747 0.3333573124907472 0.3756315682324937 1.0000 O O5 1.0 0.26480537354642 0.33722732642071285 0.6296882678610937 1.0000 O O6 1.0 0.2222259646660137 0.29824202289333823 0.5054940665218898 1.0000 C C50 1.0 0.22853676718214988 0.3002333156092385 0.644083992184894 1.0000 C C51 1.0 0.20078172134984928 0.27372062703846034 0.44691514853320846 1.0000 C C52 1.0 0.28128453675584836 0.35284804266453296 0.3131740686848356 1.0000 H H43 1.0 0.22702309708916332 0.2985740142282205 0.7015559443777346 1.0000 H H44 1.0 0.23915645236052813 0.2635334755786599 0.6235006310257024 1.0000 H H45 1.0 0.1916421704910103 0.31016333080166253 0.6236021093127132 1.0000 H H46 1.0 0.17432556330725407 0.24708443264641244 0.46987696030239146 1.0000 H H47 1.0 0.22851609300260423 0.25336159168491107 0.41572516855860464 1.0000 H H48 1.0 0.1805512855990585 0.2996063071269129 0.4125367337707805 1.0000 H H49 1.0 0.2615675928696429 0.3341004107723466 0.2702960520265548 1.0000 H H50 1.0 0.3215253715083773 0.34511576595932464 0.30885082381724027 1.0000 H H51 1.0 0.2754335738898161 0.3934303615768924 0.30900818122440543 1.0000 C C53 1.0 0.5937947696016084 0.4062800166583917 0.4992809351817461 1.0000 C C54 1.0 0.6258837292592925 0.3741430138843042 0.49938629979528365 1.0000 C C55 1.0 0.6630387238962749 0.3369393097490068 0.5007716892342793 1.0000 C C56 1.0 0.6810818352726364 0.3189025192080491 0.5650463948000234 1.0000 C C57 1.0 0.6825380204723622 0.31732209554068636 0.4382143150831238 1.0000 C C58 1.0 0.7174759454558731 0.2824967758072919 0.5667179235955808 1.0000 H H52 1.0 0.6658813326891887 0.3340406841309056 0.6136889094168396 1.0000 C C59 1.0 0.718831491291583 0.2808747384572904 0.440180984158817 1.0000 H H53 1.0 0.6685085693864161 0.33132099388818215 0.3881961224635263 1.0000 C C60 1.0 0.7366570956846082 0.2631983446928693 0.5043044228263583 1.0000 H H54 1.0 0.7314373251118224 0.26856452829240895 0.6167611077741794 1.0000 H H55 1.0 0.7344029365100706 0.2651532781678729 0.39208492090964125 1.0000 C C61 1.0 0.7754159745268798 0.22441099299405623 0.5031322864417022 1.0000 O O7 1.0 0.7934616140284103 0.20637303646178945 0.45036542087589154 1.0000 O O8 1.0 0.7896309137336167 0.21022484530462823 0.5686280543784876 1.0000 H H56 1.0 0.8151086195180113 0.18492904036972013 0.5598239714935913 1.0000