data_image0 _chemical_formula_structural C3H8C17N4ZnC4HCHCHC4H9C4H9C4HCHCO3C3H9C4HCHCHC4H9C4H9C6HCHCH2CO2H _chemical_formula_sum "C66 H66 N4 Zn1 O5" _cell_length_a 27.203590000000002 _cell_length_b 27.20041 _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 0.44098350048128304 0.6910266818316698 0.5012274590476021 1.0000 C C2 1.0 0.4252354095813238 0.6399847222201029 0.5018072948432112 1.0000 C C3 1.0 0.3755227924917524 0.6244859049207697 0.5024972052942088 1.0000 H H1 1.0 0.27757830735826794 0.4831857789713296 0.498744629920053 1.0000 H H2 1.0 0.6552986738079508 0.5841193799732425 0.5004075677659862 1.0000 H H3 1.0 0.655284787410656 0.4832447228067005 0.4998809446831382 1.0000 H H4 1.0 0.5168100275920011 0.7224424286064425 0.4987751150212251 1.0000 H H5 1.0 0.41621416860243937 0.7230844334234103 0.5016713006501576 1.0000 H H6 1.0 0.2769337666814541 0.5837962049304426 0.5016890993360742 1.0000 H H7 1.0 0.5167610747894835 0.3447146449602122 0.49988984323179386 1.0000 H H8 1.0 0.41589745191279087 0.3447001954350463 0.5003661602736774 1.0000 C C4 1.0 0.49157451110098616 0.3764441349209261 0.49985497869321155 1.0000 C C5 1.0 0.5069707021535643 0.427478963013347 0.499787518889573 1.0000 C C6 1.0 0.5568910688953737 0.4431143488527684 0.49948650640968806 1.0000 C C7 1.0 0.44096064909348515 0.37653563294760667 0.5001446754163997 1.0000 C C8 1.0 0.4256534355699036 0.4277365436087545 0.5001080034388966 1.0000 C C9 1.0 0.49159013756305503 0.6907601223879035 0.4998927698874401 1.0000 C C10 1.0 0.37624192452653643 0.44358685587275376 0.49990784402968363 1.0000 C C11 1.0 0.6234668737962855 0.5590545996526576 0.5001792540340407 1.0000 C C12 1.0 0.5068321860953051 0.6395625863288872 0.5000296237375529 1.0000 C C13 1.0 0.5722719751825348 0.574361835999168 0.5001448773222313 1.0000 C C14 1.0 0.6235583076239296 0.5084340116996959 0.4998685710659348 1.0000 C C15 1.0 0.5725271963671489 0.4930398629273068 0.499792287638102 1.0000 C C16 1.0 0.5564241886800037 0.6237792956715235 0.4999536171987247 1.0000 C C17 1.0 0.30898676248961526 0.5590235832896009 0.5012196234469541 1.0000 C C18 1.0 0.36002434888234136 0.5747720743997122 0.5017951533025701 1.0000 C C19 1.0 0.30925579815392784 0.5084099960339158 0.4998648836752939 1.0000 C C20 1.0 0.3604514647821389 0.49317724306200666 0.4999888823118002 1.0000 N N1 1.0 0.4659861760219635 0.6091521061757138 0.5008452474756162 1.0000 N N2 1.0 0.46659912898834205 0.4583684847073058 0.49999861303253335 1.0000 N N3 1.0 0.5416400914591323 0.5334106886229806 0.5000127862194856 1.0000 N N4 1.0 0.39085870055143596 0.534023956368082 0.5008133803312705 1.0000 Zn Zn1 1.0 0.46621736416875675 0.5337928901488609 0.500727863067633 1.0000 C C21 1.0 0.5950344269837334 0.6631140262311362 0.5000017045939131 1.0000 C C22 1.0 0.6130176887962148 0.6817321664799413 0.5631320504972428 1.0000 C C23 1.0 0.612889164438795 0.6819599569811768 0.43694176004239604 1.0000 C C24 1.0 0.6485124768997628 0.7195089100638634 0.5643387278451183 1.0000 H H9 1.0 0.5984390985705266 0.6661808969623902 0.6118420971442372 1.0000 C C25 1.0 0.6483560914578317 0.7197502085771098 0.435800045707795 1.0000 H H10 1.0 0.5982928669645151 0.6664747776315483 0.38821612374330766 1.0000 C C26 1.0 0.6653304090567674 0.7379966358220323 0.5000981565683751 1.0000 H H11 1.0 0.693160089153605 0.7677418211116356 0.5001634301074477 1.0000 C C27 1.0 0.6684779078309596 0.7403674345163634 0.6331430081647562 1.0000 C C28 1.0 0.6530326039515244 0.7949175367342419 0.6399173045396648 1.0000 C C29 1.0 0.6486416429562589 0.7121520375375777 0.6966104817164553 1.0000 C C30 1.0 0.7252541861120924 0.7365196725764448 0.6336038490628192 1.0000 H H12 1.0 0.667936014114184 0.8175726773795691 0.5967864030287392 1.0000 H H13 1.0 0.6122750196713084 0.7986285728994656 0.6394233137343742 1.0000 H H14 1.0 0.66692118106014 0.8107018614945113 0.6894560591842029 1.0000 H H15 1.0 0.6583250869715004 0.6724126014550365 0.6945246779451002 1.0000 H H16 1.0 0.665021897270648 0.7276519037095265 0.7447398287098175 1.0000 H H17 1.0 0.607977250880821 0.7152137775584835 0.7013524829454862 1.0000 H H18 1.0 0.7403017269127906 0.7504106937173882 0.6835613089409913 1.0000 H H19 1.0 0.7372460160597397 0.6976654373490395 0.6270791481911214 1.0000 H H20 1.0 0.7421346854677615 0.7584889537671861 0.5912315675215561 1.0000 C C31 1.0 0.6684196910672098 0.7405438825391343 0.367008705716967 1.0000 C C32 1.0 0.7248682862370016 0.7333985557311445 0.36497190926949147 1.0000 C C33 1.0 0.6461343224429055 0.7144466812804038 0.3033426172108615 1.0000 C C34 1.0 0.65599685466198 0.7959779650346427 0.3621006630512879 1.0000 H H21 1.0 0.7434626319149475 0.7533684031208709 0.4078719313159858 1.0000 H H22 1.0 0.734553049228688 0.6937648295298057 0.36957582575985254 1.0000 H H23 1.0 0.740187058882329 0.7473974899883402 0.31524086545407726 1.0000 H H24 1.0 0.6055539887459508 0.7193248028954994 0.30050068623252524 1.0000 H H25 1.0 0.6621417545084017 0.7302080113928053 0.25513210170016587 1.0000 H H26 1.0 0.6541360239970402 0.674313449522653 0.3034041743568005 1.0000 H H27 1.0 0.6698203197577277 0.8115619574069249 0.3124054572931951 1.0000 H H28 1.0 0.6155292950100776 0.8019593940141063 0.3642602777431348 1.0000 H H29 1.0 0.6729555373946864 0.8172705452344017 0.4051045950994374 1.0000 C C35 1.0 0.3364144535840598 0.6635906286695016 0.502198335883919 1.0000 C C36 1.0 0.31736713386871995 0.6826141002781866 0.5640787108602162 1.0000 C C37 1.0 0.31822506955152097 0.6817834763177635 0.4387733620951121 1.0000 C C38 1.0 0.28054570017857466 0.7194262253864372 0.5640232167774558 1.0000 H H30 1.0 0.33061467807366207 0.6693501010970991 0.6149321119446067 1.0000 C C39 1.0 0.2816068711522417 0.7183948851367743 0.437315208738981 1.0000 H H31 1.0 0.33319400802767546 0.6668212524659718 0.39004291728534307 1.0000 C C40 1.0 0.26190013034625964 0.7380855575977173 0.5001020619558114 1.0000 O O1 1.0 0.2667955534365282 0.7331651104241426 0.6299752446017789 1.0000 O O2 1.0 0.2628978601518019 0.7371145109893262 0.37590444398558026 1.0000 O O3 1.0 0.22600203706956248 0.7739858967532741 0.5057195697927339 1.0000 C C41 1.0 0.2032317565670591 0.7967690301313664 0.44679729620450165 1.0000 C C42 1.0 0.2301905504967403 0.7697607169466715 0.6446851317320976 1.0000 C C43 1.0 0.28271650841405976 0.7173209839828834 0.3133738025078925 1.0000 H H32 1.0 0.2287960385784141 0.7711315584816635 0.7021880259287081 1.0000 H H33 1.0 0.19336693468914032 0.7595126506027071 0.624154430340561 1.0000 H H34 1.0 0.24041604287830334 0.806601944041387 0.6241722644014859 1.0000 H H35 1.0 0.17659958244031024 0.8233926784560209 0.46930366043983546 1.0000 H H36 1.0 0.18317946864260623 0.7697997274144895 0.4139339280221253 1.0000 H H37 1.0 0.2302011891959775 0.8168390595141372 0.41395793358707017 1.0000 H H38 1.0 0.26331501369550026 0.7367195022303645 0.2708101208339729 1.0000 H H39 1.0 0.2759195980911008 0.6769591396444942 0.30901665311816445 1.0000 H H40 1.0 0.32306975821164996 0.7241519680821283 0.3090411786029224 1.0000 C C44 1.0 0.33692721318211216 0.40497373591473357 0.4999842074685469 1.0000 C C45 1.0 0.31810021966310004 0.3870643780159901 0.43695368063550344 1.0000 C C46 1.0 0.31828833127748796 0.3870555898926047 0.5631357492029303 1.0000 C C47 1.0 0.28034057075518676 0.3515666963240488 0.43586134627037926 1.0000 H H41 1.0 0.33351722690219626 0.401686033179388 0.3882019093625831 1.0000 C C48 1.0 0.28053458408586324 0.35155535094572876 0.5643987285192503 1.0000 H H42 1.0 0.3338076868486015 0.4016759448044515 0.6118383122869986 1.0000 C C49 1.0 0.2621164789387553 0.33459947752759367 0.5001781330218575 1.0000 H H43 1.0 0.23243214822809968 0.3067017831257209 0.5002505119853291 1.0000 C C50 1.0 0.2597810551528958 0.3315626964744199 0.6332424647604578 1.0000 C C51 1.0 0.2648655229657222 0.2748762719763414 0.6340065809494573 1.0000 C C52 1.0 0.287324745655839 0.35221209270509485 0.6967859272269761 1.0000 C C53 1.0 0.20493333343398434 0.3460283781205105 0.6396173059660388 1.0000 H H44 1.0 0.24356657448090396 0.2574091617244371 0.5914347397618973 1.0000 H H45 1.0 0.3040126928294179 0.2637373753356951 0.6279720283382833 1.0000 H H46 1.0 0.2510057634670433 0.2595839230896888 0.6838376832931654 1.0000 H H47 1.0 0.28367131729859096 0.3928635939294503 0.7010589076185736 1.0000 H H48 1.0 0.2717646314335676 0.3358957175674852 0.7449140499314949 1.0000 H H49 1.0 0.3272033633460633 0.3430729151703867 0.6953577232338258 1.0000 H H50 1.0 0.18924939629708884 0.33209869804544656 0.6891919703585181 1.0000 H H51 1.0 0.20055470682514884 0.38673118938516443 0.6387321826280595 1.0000 H H52 1.0 0.18264659004289574 0.33058732640852007 0.5964776828640658 1.0000 C C54 1.0 0.2594985691401735 0.3315719282822902 0.36705626833144833 1.0000 C C55 1.0 0.20416077244464115 0.34432533878757815 0.3619937997601519 1.0000 C C56 1.0 0.2857423799900467 0.3536505054900422 0.30339305409944983 1.0000 C C57 1.0 0.2663133579390159 0.2750858697201491 0.3650986472567341 1.0000 H H53 1.0 0.18273417895935115 0.32751401519593304 0.404983210513335 1.0000 H H54 1.0 0.19844921786570088 0.38483933838722284 0.364076735993615 1.0000 H H55 1.0 0.1885621371229784 0.330553432452737 0.31228172493900674 1.0000 H H56 1.0 0.3258299503434363 0.34544019116939173 0.30355204480663 1.0000 H H57 1.0 0.26998079396050956 0.3376494820424979 0.25519038385568654 1.0000 H H58 1.0 0.28112342274451685 0.39425288719426443 0.30038036759061904 1.0000 H H59 1.0 0.25217002233087416 0.2597908930050274 0.31543949776375463 1.0000 H H60 1.0 0.3058817650642509 0.2651510356569274 0.3696822286176018 1.0000 H H61 1.0 0.24626159503446224 0.2566525256708219 0.4080533272830104 1.0000 C C58 1.0 0.5940662144146297 0.40593622085706044 0.49928160971311253 1.0000 C C59 1.0 0.6261777458438965 0.3738260844217726 0.49941005914842895 1.0000 C C60 1.0 0.6633469335786076 0.336646993010187 0.5006185489058257 1.0000 C C61 1.0 0.6814493975720786 0.3185224214252875 0.564842487289811 1.0000 C C62 1.0 0.6827180048525351 0.31727164682291975 0.437821327367775 1.0000 C C63 1.0 0.717847093683735 0.2821297043091627 0.5662372501410694 1.0000 H H62 1.0 0.6663215037040083 0.3336135852611945 0.6135687742255552 1.0000 C C64 1.0 0.7190785138897684 0.2808991598461499 0.43951332582120695 1.0000 H H63 1.0 0.6685738999280596 0.33139563663316424 0.38793915576464977 1.0000 C C65 1.0 0.7368913405224069 0.26309477371864637 0.5035786800304364 1.0000 H H64 1.0 0.731915159485237 0.268043931990468 0.6161637741342517 1.0000 H H65 1.0 0.7347229283459223 0.2652305175582736 0.39143977008666736 1.0000 C C66 1.0 0.7756494532474278 0.22433694975774016 0.5020180533684612 1.0000 O O4 1.0 0.7934741865776331 0.20650356125825972 0.4489725735416608 1.0000 O O5 1.0 0.7901283486503793 0.20987232784200346 0.5673077189152023 1.0000 H H66 1.0 0.8154644877683273 0.18452836967982825 0.5580696350165703 1.0000