data_image0 _chemical_formula_structural C3H8C17N4ZnC4HCHCO3C3H9C4HCHCO3C3H9C4HCHCO3C3H9C6HCHCH2CO2H _chemical_formula_sum "C56 H46 N4 Zn1 O11" _cell_length_a 27.203590000000002 _cell_length_b 27.201340000000002 _cell_length_c 16.955379999999998 _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 0.44079396498238665 0.6913344890797822 0.519403131216819 1.0000 C C2 1.0 0.42490778911174615 0.6403035532153425 0.5210449322930053 1.0000 C C3 1.0 0.3750985029599467 0.6248740616410886 0.5210003820015503 1.0000 H H1 1.0 0.27730651827413233 0.48327225462559126 0.5181033386317381 1.0000 H H2 1.0 0.6551722701136994 0.5842549412233873 0.519605520618475 1.0000 H H3 1.0 0.6553461811687294 0.4833925703717175 0.516215225812363 1.0000 H H4 1.0 0.516689892142004 0.7226444555796826 0.5181007825978365 1.0000 H H5 1.0 0.41605391366670474 0.7234197836388799 0.5179791264399489 1.0000 H H6 1.0 0.27655272309262985 0.5839229894782609 0.5179856071860823 1.0000 H H7 1.0 0.5165737609027133 0.34462610503749297 0.5162577925412655 1.0000 H H8 1.0 0.41572125624099115 0.34477846455847067 0.5196617790488296 1.0000 C C4 1.0 0.4914632072346587 0.3764420213432922 0.5177235196477157 1.0000 C C5 1.0 0.5070024076986333 0.4274208805049953 0.5185705187090405 1.0000 C C6 1.0 0.5569936425813645 0.4429691162417378 0.5175900171443066 1.0000 C C7 1.0 0.4408420948742451 0.3765871697551256 0.5193836267377946 1.0000 C C8 1.0 0.42557557928769396 0.42782243727090946 0.5207765354914865 1.0000 C C9 1.0 0.49144694698158425 0.6909878951891646 0.5193243393159652 1.0000 C C10 1.0 0.37610459576897104 0.443725608857451 0.521055512819541 1.0000 C C11 1.0 0.6233750682554337 0.5591288340216208 0.5193312798844139 1.0000 C C12 1.0 0.5066130987469873 0.639753986038221 0.5208810867943929 1.0000 C C13 1.0 0.572140969183041 0.5743871112914285 0.5207048669313032 1.0000 C C14 1.0 0.6235299190688771 0.5084962087692495 0.5176762094689914 1.0000 C C15 1.0 0.5725506494950516 0.4929580036304775 0.5185077021495189 1.0000 C C16 1.0 0.556228596310566 0.6238571006152297 0.521040811541175 1.0000 C C17 1.0 0.30863585143170297 0.5591631326850933 0.5193966667626856 1.0000 C C18 1.0 0.3596603583185589 0.5750554693381348 0.5210286494692178 1.0000 C C19 1.0 0.3089735123369536 0.5085254084995664 0.5193212466348821 1.0000 C C20 1.0 0.360195679167232 0.49334643016213775 0.5208569561043783 1.0000 N N1 1.0 0.4656523038089005 0.6094272284949748 0.5217092230169231 1.0000 N N2 1.0 0.46661239290332884 0.45837743090452643 0.5205388586671094 1.0000 N N3 1.0 0.5415971470882502 0.5333490543023344 0.5204587158409788 1.0000 N N4 1.0 0.39053030035714714 0.5343074620058286 0.521689040259862 1.0000 Zn Zn1 1.0 0.46604845681455553 0.5339150721963212 0.5217905717745214 1.0000 C C21 1.0 0.5949290219212522 0.6631294185424718 0.5203113853711424 1.0000 C C22 1.0 0.6133029839891352 0.6824546148218427 0.5908809729363975 1.0000 C C23 1.0 0.6125575031236563 0.6816649014507871 0.4480837742238962 1.0000 C C24 1.0 0.6490656068790819 0.7201083923235062 0.5909480616271926 1.0000 H H9 1.0 0.6001558236423833 0.6689118867719609 0.6486132812554972 1.0000 C C25 1.0 0.6482587947944439 0.7191422471376763 0.44649678842707224 1.0000 H H10 1.0 0.5974580780650843 0.666674346833466 0.3927398250921138 1.0000 C C26 1.0 0.6675318893994243 0.7390780849589723 0.5182169325091808 1.0000 O O1 1.0 0.6618014369293471 0.7343469128299621 0.6662979579232834 1.0000 O O2 1.0 0.6661078812675834 0.738444386432208 0.3763779135759609 1.0000 O O3 1.0 0.7026412416586526 0.7756559482931764 0.5250517502425948 1.0000 C C27 1.0 0.7257993679550169 0.7977318054000704 0.4576585463770561 1.0000 C C28 1.0 0.6461771159212389 0.71809962878583 0.30558171628634606 1.0000 C C29 1.0 0.6984921740112188 0.7707930375787694 0.6833911014243227 1.0000 H H11 1.0 0.6996010543457011 0.7720806454155369 0.7489344536967559 1.0000 H H12 1.0 0.6885046655421336 0.8077098533450394 0.660066554723132 1.0000 H H13 1.0 0.7353687896047474 0.7603712479395115 0.6604276720232574 1.0000 H H14 1.0 0.7526116378249306 0.8243892857534235 0.4827866846919618 1.0000 H H15 1.0 0.6988675340318048 0.817507182116651 0.4198526421407521 1.0000 H H16 1.0 0.745546873817183 0.7702061801347102 0.4208920321024039 1.0000 H H17 1.0 0.6650607382656628 0.7372959821824184 0.25631482019927454 1.0000 H H18 1.0 0.6056912321827894 0.7244778917771403 0.3010437627626974 1.0000 H H19 1.0 0.6532406807860334 0.677729605944989 0.3011201585752102 1.0000 C C30 1.0 0.3359204983406698 0.6640517882281438 0.52020736563551 1.0000 C C31 1.0 0.3168290602241398 0.6830993161698002 0.5906560124533229 1.0000 C C32 1.0 0.3176184145395874 0.6823833769633733 0.4481116067660555 1.0000 C C33 1.0 0.2800190453813772 0.7198908443229042 0.5907370323274386 1.0000 H H20 1.0 0.3300952415168673 0.6698649950696713 0.6484879587245421 1.0000 C C34 1.0 0.2809659872882468 0.7190235662029153 0.446620628193998 1.0000 H H21 1.0 0.33246838532789863 0.6675322123684296 0.39250937815019205 1.0000 C C35 1.0 0.261295477292929 0.7386643219080606 0.518161436088154 1.0000 O O4 1.0 0.2663041739597737 0.7335474939380805 0.6659317268587276 1.0000 O O5 1.0 0.2621319272349223 0.737855269843149 0.37685153023841705 1.0000 O O6 1.0 0.22540663555760374 0.7745137744680235 0.5249532810886566 1.0000 C C36 1.0 0.20257215493879277 0.7974050608935394 0.45785865591432084 1.0000 C C37 1.0 0.22970267487300416 0.7701690610775119 0.6829424063031102 1.0000 C C38 1.0 0.2819447604814788 0.7180789139086545 0.3056517952349867 1.0000 H H22 1.0 0.2284642027930626 0.7714213704969188 0.7485090595737794 1.0000 H H23 1.0 0.19280314969510684 0.7599670214140343 0.6598290105086354 1.0000 H H24 1.0 0.239901405210536 0.8070655905471248 0.6597929659815606 1.0000 H H25 1.0 0.17593882084905776 0.8240210022569802 0.4836889967174814 1.0000 H H26 1.0 0.18257402163146863 0.7704478656663007 0.4203312536861493 1.0000 H H27 1.0 0.22957033782566116 0.817433050532891 0.4204550188089457 1.0000 H H28 1.0 0.26265206228759247 0.7373954092179691 0.25693950898852624 1.0000 H H29 1.0 0.27518218503008257 0.6776914208991642 0.30076921060824025 1.0000 H H30 1.0 0.3223299629216432 0.7248525832135605 0.3008395573732264 1.0000 C C39 1.0 0.33684701001519757 0.40500448251051757 0.520310199373452 1.0000 C C40 1.0 0.3182963488851026 0.38742589128156174 0.44806799954483445 1.0000 C C41 1.0 0.3175586483295378 0.3865738516735889 0.5908682505042987 1.0000 C C42 1.0 0.28080088081950844 0.35173794889461374 0.4464596886135704 1.0000 H H31 1.0 0.3332935298885188 0.40254005780294033 0.39273657865618566 1.0000 C C43 1.0 0.2798777322502859 0.35083877085248477 0.590896020921652 1.0000 H H32 1.0 0.3310957770064695 0.39970418434348437 0.6486047033540375 1.0000 C C44 1.0 0.2608617259208501 0.3324394912019147 0.5181522336846841 1.0000 O O7 1.0 0.2614604798534728 0.33395048621428763 0.3763269013971487 1.0000 O O8 1.0 0.26561202576675863 0.33810227720874747 0.6662337237901651 1.0000 O O9 1.0 0.22416746825575082 0.297455287977705 0.5249531394441748 1.0000 C C45 1.0 0.22926499469785488 0.3013160384812404 0.6833033304632584 1.0000 C C46 1.0 0.20222221974446164 0.2741748368994947 0.4575466735507947 1.0000 C C47 1.0 0.28180091954364184 0.35391792148053763 0.30557091539222603 1.0000 H H33 1.0 0.22801947518453194 0.3001583372201169 0.7488517334758696 1.0000 H H34 1.0 0.2397606410938594 0.2644652917852464 0.6602931242361466 1.0000 H H35 1.0 0.1923233993476771 0.3112341770176262 0.6600304003520995 1.0000 H H36 1.0 0.17559989550955593 0.24732863202083635 0.48268934597838475 1.0000 H H37 1.0 0.22982748431759273 0.25444350349103656 0.420893442320271 1.0000 H H38 1.0 0.18242774632800016 0.30103906514208856 0.419632475365387 1.0000 H H39 1.0 0.2625968649393792 0.33507335162143426 0.25627296252976056 1.0000 H H40 1.0 0.3221640095550465 0.34684319081289083 0.30107424726255066 1.0000 H H41 1.0 0.27544140004446516 0.3944099516934308 0.3010848320038381 1.0000 C C48 1.0 0.5942349403564385 0.4057072861919892 0.5165106732035398 1.0000 C C49 1.0 0.6263293063991283 0.3735017354854079 0.516090895667244 1.0000 C C50 1.0 0.6635488858350993 0.3362418497807385 0.5173742815699677 1.0000 C C51 1.0 0.6816569341063733 0.31820521265617935 0.5906212528138957 1.0000 C C52 1.0 0.6831555234974254 0.31657557089015975 0.44616790903025033 1.0000 C C53 1.0 0.7180834173833863 0.2818263663881072 0.5927018731918096 1.0000 H H42 1.0 0.6664172200798193 0.3335121481534063 0.6459029093294196 1.0000 C C54 1.0 0.7195367024798014 0.28021493680929294 0.44853954003966595 1.0000 H H43 1.0 0.6692359765528915 0.3304998102627953 0.3890468629909499 1.0000 C C55 1.0 0.737334799041546 0.26250941158754987 0.5216303634982427 1.0000 H H44 1.0 0.7320423984856524 0.2679537497079489 0.6497822735281639 1.0000 H H45 1.0 0.7351718213639973 0.26461895756162956 0.39370344431892795 1.0000 C C56 1.0 0.7761777846654587 0.22379192247112273 0.5203125712141878 1.0000 O O10 1.0 0.7941524213094375 0.2059089855902922 0.4600381013933742 1.0000 O O11 1.0 0.7906157152058907 0.2093634476888144 0.5946919163210929 1.0000 H H46 1.0 0.8159844617693554 0.18406457734686316 0.5839213482114998 1.0000