data_image0 _chemical_formula_structural C3H8C17N4ZnNC4HCHCH2C4HCHCH2CH3CH3C4HCHCH3NC4HCHCH2C4HCHCH2CH3CH3C6HCHCH2CO2H _chemical_formula_sum "C63 H46 N6 Zn1 O2" _cell_length_a 27.1361 _cell_length_b 27.2512 _cell_length_c 21.1177 _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 0.42402757432191684 0.7086315821536546 0.48080681829824656 1.0000 C C2 1.0 0.40841741474165894 0.6579992407763237 0.48764389411201287 1.0000 C C3 1.0 0.35864615722469023 0.6427310547532195 0.49072353867186086 1.0000 H H1 1.0 0.26042025239391847 0.5022704073134826 0.4941310188299707 1.0000 H H2 1.0 0.6387990166492291 0.6020992312950997 0.4882080736359033 1.0000 H H3 1.0 0.6394622870602229 0.5025380666954937 0.5082139778462628 1.0000 H H4 1.0 0.4995640509108681 0.7402470168592388 0.474585078149737 1.0000 H H5 1.0 0.39901860771301095 0.740268069028488 0.476362720698637 1.0000 H H6 1.0 0.26000865958369745 0.6024748796694765 0.4930587629819792 1.0000 H H7 1.0 0.5005943033812372 0.3645409391905593 0.5037681524099615 1.0000 H H8 1.0 0.40016979509843786 0.36445538858818094 0.4873437291573342 1.0000 C C4 1.0 0.47526189031999694 0.39610315694275805 0.5026865566378175 1.0000 C C5 1.0 0.49028661528693646 0.4470020976160256 0.5078603826707068 1.0000 C C6 1.0 0.5402171202848167 0.4626075394458923 0.5142384606536902 1.0000 C C7 1.0 0.4248544093601397 0.39601984160699216 0.49481490740485656 1.0000 C C8 1.0 0.4091803413621419 0.4469233481041702 0.4967847750659266 1.0000 C C9 1.0 0.47477534794584236 0.7086200782288828 0.48065459972599495 1.0000 C C10 1.0 0.35951350206923266 0.4625215765523537 0.4963324392708956 1.0000 C C11 1.0 0.6072771686309719 0.5775156615963917 0.49685594418048296 1.0000 C C12 1.0 0.4902717570983223 0.6579383379241485 0.4880040240054043 1.0000 C C13 1.0 0.556028249299757 0.5930133682085601 0.49785917381092387 1.0000 C C14 1.0 0.6075041683756565 0.5274791374070811 0.5062731087014354 1.0000 C C15 1.0 0.5563134877484824 0.5123487413818285 0.5108568016004617 1.0000 C C16 1.0 0.5401812460255335 0.6422746342944012 0.4919016966406038 1.0000 C C17 1.0 0.29207878936399223 0.5777176989600713 0.4948318227396099 1.0000 C C18 1.0 0.34324765780500766 0.5932984064167862 0.49575794388267164 1.0000 C C19 1.0 0.2922664044400413 0.5272376322041843 0.4957209027177142 1.0000 C C20 1.0 0.3435279976980342 0.5120684728832442 0.49779800903462357 1.0000 N N1 1.0 0.4493934456389859 0.6274618116689858 0.49142144900272844 1.0000 N N2 1.0 0.44976523980334754 0.47763156695224684 0.5035273076071696 1.0000 N N3 1.0 0.5254659894271346 0.552642364790581 0.5061135479267356 1.0000 N N4 1.0 0.37420656933156904 0.5527200271491394 0.49859034066013574 1.0000 Zn Zn1 1.0 0.44970321803008934 0.5528000471250532 0.5015240169496908 1.0000 N N5 1.0 0.5779937089654438 0.6796227878642613 0.4922903638262996 1.0000 C C21 1.0 0.5911060981424135 0.7037838650187699 0.4354755437715821 1.0000 C C22 1.0 0.6241971100626427 0.7441621365924816 0.4345296108968407 1.0000 C C23 1.0 0.5728584448995866 0.6865757426960946 0.37651734480675497 1.0000 C C24 1.0 0.6370245241870779 0.7667526361206473 0.37703744908828424 1.0000 H H9 1.0 0.6403176974406711 0.7578424641417963 0.4792358879469676 1.0000 C C25 1.0 0.5862857169636174 0.7096055839291138 0.3196973938538488 1.0000 H H10 1.0 0.5480179451906337 0.6544283018718187 0.37525598240619534 1.0000 C C26 1.0 0.6183031872275521 0.7504001058370353 0.3182767114722547 1.0000 H H11 1.0 0.6629746862659073 0.7981924539802094 0.37824411549722936 1.0000 H H12 1.0 0.5714535256001547 0.6948904333241358 0.27458802922543385 1.0000 C C27 1.0 0.5892525820354121 0.6993729375858302 0.5540389763805629 1.0000 C C28 1.0 0.6119506291796131 0.6691176677342597 0.5999377844219156 1.0000 C C29 1.0 0.575800111654493 0.7475662316906857 0.5716387611869449 1.0000 C C30 1.0 0.6205858547245766 0.6864765728209279 0.6614523398075125 1.0000 H H13 1.0 0.6223483420933694 0.6311381383037722 0.5873432020884908 1.0000 C C31 1.0 0.5847170832480155 0.7646517294715236 0.6333826436753127 1.0000 H H14 1.0 0.5579492191253957 0.7719392169304531 0.5366049633686029 1.0000 C C32 1.0 0.6071136360312657 0.7345326479596072 0.6795789852448391 1.0000 H H15 1.0 0.6381179821494364 0.6617321235825945 0.6964824040319498 1.0000 H H16 1.0 0.5729326393719856 0.8022506077705344 0.646335359676783 1.0000 C C33 1.0 0.6163990225619969 0.7527377623034962 0.7461202953305468 1.0000 H H17 1.0 0.6001440364966106 0.7274830648758168 0.7820033458652415 1.0000 H H18 1.0 0.6566143564231693 0.7549842862369494 0.7564627796882667 1.0000 H H19 1.0 0.6003650763218897 0.78982013316349 0.7536469250930854 1.0000 C C34 1.0 0.6314160530761761 0.7754519816837877 0.2566623962146308 1.0000 H H20 1.0 0.6704303387990546 0.7880293433983343 0.256295878667782 1.0000 H H21 1.0 0.6258738219752462 0.750312713086323 0.2157337537694521 1.0000 H H22 1.0 0.6080371430257301 0.8085191332417784 0.24812617616528346 1.0000 C C35 1.0 0.31927526319742044 0.6815434604029814 0.4872444359370425 1.0000 C C36 1.0 0.29732399256687125 0.6998022005782901 0.5432206832718112 1.0000 C C37 1.0 0.3031070673871419 0.6999747143768023 0.42817333793396656 1.0000 C C38 1.0 0.2601120574400951 0.7357170251999406 0.5401988399716181 1.0000 H H23 1.0 0.3097728063314837 0.6856885452961198 0.5897098151447534 1.0000 C C39 1.0 0.2657699956405487 0.7357447875778165 0.4251762435006481 1.0000 H H24 1.0 0.320077733241117 0.6858070872653996 0.3841699980786052 1.0000 C C40 1.0 0.24413540802435021 0.7537262223595241 0.48117339382050855 1.0000 H H25 1.0 0.24342405084575083 0.7497399561090957 0.5844923893509869 1.0000 H H26 1.0 0.25316520312911384 0.749524189866522 0.37858392694984966 1.0000 H H27 1.0 0.2147587014924271 0.7818753992448036 0.4788419596582485 1.0000 N N6 1.0 0.3219044131644704 0.42506748243179293 0.4970363636630436 1.0000 C C41 1.0 0.2985595406928503 0.4112665339112899 0.4398009836004078 1.0000 C C42 1.0 0.2627008018154781 0.37339730736676646 0.4373528800063531 1.0000 C C43 1.0 0.3121489979923798 0.4339207420592031 0.38179020650012 1.0000 C C44 1.0 0.24057008389956638 0.3602988749825923 0.37964384337616736 1.0000 H H28 1.0 0.2521977024110959 0.3536592441917987 0.48100564613666785 1.0000 C C45 1.0 0.2901188354843229 0.4197628997884738 0.324557752023617 1.0000 H H29 1.0 0.3408435532817559 0.462718163078724 0.3814100733102317 1.0000 C C46 1.0 0.2533926855029522 0.3830717468135202 0.3218639280822384 1.0000 H H30 1.0 0.21257266669985372 0.3306658446746461 0.37965901026789606 1.0000 H H31 1.0 0.3024528295302047 0.4377668556674058 0.28020115105910876 1.0000 C C47 1.0 0.30263158322568745 0.413046848392871 0.5584506325443951 1.0000 C C48 1.0 0.33521433576287407 0.3986317688555351 0.607282697079475 1.0000 C C49 1.0 0.25193228411989455 0.41755286384710466 0.5730286339841247 1.0000 C C50 1.0 0.31766768191967143 0.38944807815569776 0.6686697513921992 1.0000 H H32 1.0 0.37497130665389855 0.394885594099407 0.5969637013929543 1.0000 C C51 1.0 0.23472107170350245 0.4077300487827424 0.6344159926899304 1.0000 H H33 1.0 0.22570646950219178 0.42895370572862834 0.5357092688305931 1.0000 C C52 1.0 0.2671289821325601 0.3936933010100628 0.6836679583479307 1.0000 H H34 1.0 0.3441581421814394 0.37857285172381216 0.70606657120779 1.0000 H H35 1.0 0.19493100560882404 0.4121604542871414 0.6448326020272961 1.0000 C C53 1.0 0.24821265476785812 0.3826114799835694 0.7494694894181939 1.0000 H H36 1.0 0.23428373102574251 0.344166602285665 0.7528800608066639 1.0000 H H37 1.0 0.27761017677393035 0.3868618850284882 0.7858353950679902 1.0000 H H38 1.0 0.21709044426093674 0.4071996999456994 0.7626189322869024 1.0000 C C54 1.0 0.22964066826173485 0.36896423528818384 0.25961747992860434 1.0000 H H39 1.0 0.25781426601934593 0.3643000587345463 0.22166765015491577 1.0000 H H40 1.0 0.20881051008467816 0.33393112528221625 0.26356668672218425 1.0000 H H41 1.0 0.20329475706667585 0.3976012358154763 0.24273845615799822 1.0000 C C55 1.0 0.5770481277220728 0.4251851207740896 0.5198038550982378 1.0000 C C56 1.0 0.6087665344689576 0.3927814416781606 0.5242612226467701 1.0000 C C57 1.0 0.6458164658404257 0.35530651970770244 0.5219807291660323 1.0000 C C58 1.0 0.6666370499962302 0.33466724780177487 0.5777580383714258 1.0000 C C59 1.0 0.6622870320852997 0.3382518795629538 0.4618317831383154 1.0000 C C60 1.0 0.7026731373710148 0.29792052043571154 0.5734133610289027 1.0000 H H42 1.0 0.6541265659099338 0.3480362774958785 0.6245426353063777 1.0000 C C61 1.0 0.6983187455699003 0.3017417606036921 0.4577815392152452 1.0000 H H43 1.0 0.6461134307817816 0.35452192345756584 0.4186053738790197 1.0000 C C62 1.0 0.7187402897916241 0.2812042239239933 0.5133976627539643 1.0000 H H44 1.0 0.7187695871203661 0.2815712533803331 0.6166700789079781 1.0000 H H45 1.0 0.7116630885898148 0.2880680180488332 0.41148189291532855 1.0000 C C63 1.0 0.7569905930817971 0.24226205526945033 0.5053762880312135 1.0000 O O1 1.0 0.7735352204562147 0.22838057883302293 0.45404935900228216 1.0000 O O2 1.0 0.772355880302284 0.22278659685838265 0.562183676550275 1.0000 H H46 1.0 0.7968569294735623 0.19759328915560107 0.5496609585515213 1.0000