data_image0 _chemical_formula_structural C3H8C17N4ZnC4HCHCHC4H9C4H9C4HCHCH3C4HCHCHC4H9C4H9C6HCHCH2CO2H _chemical_formula_sum "C63 H60 N4 Zn1 O2" _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 0.4386499475747309 0.6930947520705404 0.5002417022989256 1.0000 C C2 1.0 0.42258014138212197 0.6421105726874654 0.5002299354805851 1.0000 C C3 1.0 0.37279037381727465 0.6268457118350508 0.50031442677626 1.0000 H H1 1.0 0.275776257675663 0.4847905794634431 0.5000853499296853 1.0000 H H2 1.0 0.6526933045823363 0.586344844739652 0.5000633889840009 1.0000 H H3 1.0 0.6542283383856772 0.4854275846237567 0.4999176019136932 1.0000 H H4 1.0 0.5148403116549747 0.7239658657945114 0.5002114503401768 1.0000 H H5 1.0 0.41404067176089115 0.7253226448740437 0.5003181750774365 1.0000 H H6 1.0 0.27441701211741404 0.5855608916164664 0.5001616021230991 1.0000 H H7 1.0 0.5142221125633456 0.3453944898124362 0.5001448572443747 1.0000 H H8 1.0 0.41330487044286024 0.34685507614225086 0.5002116291106821 1.0000 C C4 1.0 0.4895497106137199 0.3775813763360852 0.5001283551372265 1.0000 C C5 1.0 0.5056351271076943 0.42848315661498565 0.4999939889965507 1.0000 C C6 1.0 0.5557205348991537 0.443951044778031 0.49987693657599586 1.0000 C C7 1.0 0.43885699644689097 0.37831800160457535 0.5001769086022716 1.0000 C C8 1.0 0.42418838074246584 0.4297426715080736 0.5001190527495789 1.0000 C C9 1.0 0.48932252800687154 0.6924938341109333 0.5001931081698898 1.0000 C C10 1.0 0.3747911164842502 0.4459932487716909 0.5001708617634847 1.0000 C C11 1.0 0.6212560395162178 0.5607632839452953 0.5001548404267276 1.0000 C C12 1.0 0.5041593125012405 0.6411299551481568 0.5001916832465539 1.0000 C C13 1.0 0.5698615498236989 0.5754738225513388 0.5002924421244955 1.0000 C C14 1.0 0.6220164200070708 0.5100896325006073 0.5000353304277257 1.0000 C C15 1.0 0.5711199531613325 0.4940212778139602 0.5001005017827468 1.0000 C C16 1.0 0.5536860871714158 0.6249117485344727 0.5002468196961348 1.0000 C C17 1.0 0.3066466278719783 0.5609723358453308 0.5002060207248193 1.0000 C C18 1.0 0.3576168095052366 0.5770494569221764 0.5003142443169104 1.0000 C C19 1.0 0.3072434943551118 0.510304486603917 0.5001608796983674 1.0000 C C20 1.0 0.35862166493008607 0.4955165005821282 0.500233987476084 1.0000 N N1 1.0 0.46310723136199905 0.6109475295230143 0.5001744285617294 1.0000 N N2 1.0 0.4655059704694385 0.45983658558629975 0.500025383175446 1.0000 N N3 1.0 0.5397714930322114 0.5341302066180941 0.5003416205775166 1.0000 N N4 1.0 0.3887886540108266 0.5365415543069535 0.500339056397691 1.0000 Zn Zn1 1.0 0.4643028373489989 0.5353594977322599 0.5003136977855321 1.0000 C C21 1.0 0.5924469060424334 0.664159749175699 0.5002297958834885 1.0000 C C22 1.0 0.6107409275857052 0.6825266585325218 0.5633489422775461 1.0000 C C23 1.0 0.6105541545244805 0.6826202535462152 0.4370732842089173 1.0000 C C24 1.0 0.6472133941301987 0.7194371110076732 0.5644612878539621 1.0000 H H9 1.0 0.5958021034930855 0.6671991024184389 0.6120016472125744 1.0000 C C25 1.0 0.6469642525696109 0.7195821534197524 0.4358257701947182 1.0000 H H10 1.0 0.5955433359906008 0.6673356305351065 0.38844890231584256 1.0000 C C26 1.0 0.6644197992187972 0.7373938531745919 0.5001143075652354 1.0000 H H11 1.0 0.6928278604400627 0.7666255284860722 0.5000480586624952 1.0000 C C27 1.0 0.6676684236670467 0.7401011405860923 0.6331402207005739 1.0000 C C28 1.0 0.6525220824581689 0.7947949481790143 0.6400770795999325 1.0000 C C29 1.0 0.6480318872661158 0.7117745298260109 0.6967138506058153 1.0000 C C30 1.0 0.7244721905867512 0.7362643060121978 0.6331627385605668 1.0000 H H12 1.0 0.6675861846500969 0.8173561705725383 0.5969085353369862 1.0000 H H13 1.0 0.6117665756139605 0.7988252121226023 0.6396102213097148 1.0000 H H14 1.0 0.6666178484423001 0.8104254420359916 0.6896106072402332 1.0000 H H15 1.0 0.6576288680545861 0.671992158018943 0.6943765639933991 1.0000 H H16 1.0 0.664689216305222 0.7271512955542077 0.7447412205952046 1.0000 H H17 1.0 0.6073539344716342 0.7149191211368983 0.7019450809531969 1.0000 H H18 1.0 0.7395855708017713 0.7503275817310524 0.6829899372809175 1.0000 H H19 1.0 0.7366125986013309 0.6974396991727809 0.6266076261367542 1.0000 H H20 1.0 0.7411130851512482 0.7583235077664301 0.590649427754997 1.0000 C C31 1.0 0.667438712042954 0.7402352534814391 0.36714253223159954 1.0000 C C32 1.0 0.7239172389214972 0.7332131876607609 0.36547186953139016 1.0000 C C33 1.0 0.645317418631312 0.7141616611108516 0.30329520300913326 1.0000 C C34 1.0 0.6553473774313029 0.7957683271760178 0.362255148534975 1.0000 H H21 1.0 0.7423252226643545 0.7533049407444827 0.408470401965335 1.0000 H H22 1.0 0.7337926168499262 0.6936106302931546 0.3701168300519229 1.0000 H H23 1.0 0.7392998100926893 0.7473288501759585 0.3158299985815676 1.0000 H H24 1.0 0.6047185365162607 0.7191717390079496 0.2999615303308383 1.0000 H H25 1.0 0.6616275975027865 0.7298311877739612 0.25521079985140366 1.0000 H H26 1.0 0.6532119041361021 0.6739740550556126 0.3035040410591332 1.0000 H H27 1.0 0.6694614384490034 0.8112661991688342 0.31264940778419176 1.0000 H H28 1.0 0.6149168289089706 0.8021526122467397 0.3643848895369354 1.0000 H H29 1.0 0.6725406847166427 0.8167993431312267 0.4053759883930901 1.0000 C C35 1.0 0.33358873106356557 0.665930761986126 0.5002970484478564 1.0000 C C36 1.0 0.3148417342002331 0.6847516683990672 0.5632770562618882 1.0000 C C37 1.0 0.31485269214521516 0.6846515744615275 0.4372352931547849 1.0000 C C38 1.0 0.278305241894866 0.7214452917787584 0.5631592098130792 1.0000 H H30 1.0 0.3292140975148003 0.6703813729841189 0.612964342748686 1.0000 C C39 1.0 0.278323712661935 0.7213537865608637 0.43719509796362466 1.0000 H H31 1.0 0.3292915682581769 0.670257731508984 0.3876071991943041 1.0000 C C40 1.0 0.25995940005691576 0.739924002662458 0.5001374476686647 1.0000 H H32 1.0 0.263997036948031 0.7358127135174672 0.6128787669617909 1.0000 H H33 1.0 0.2640827341952453 0.7356965239658789 0.3874280146010994 1.0000 H H34 1.0 0.23122091786881407 0.7688044802720644 0.5000853363498053 1.0000 C C41 1.0 0.33557013741394304 0.4072361792421316 0.5001407398105657 1.0000 C C42 1.0 0.3170934151605909 0.3891565888779207 0.43699509200150616 1.0000 C C43 1.0 0.3171802856929373 0.38901482053199155 0.5632608218207089 1.0000 C C44 1.0 0.2800790681477648 0.35284399076312944 0.4357991443536081 1.0000 H H35 1.0 0.3323498490835671 0.40424477977064294 0.3883966296769923 1.0000 C C45 1.0 0.2802204760709954 0.3526321944225704 0.5644312241339305 1.0000 H H36 1.0 0.3325038153069052 0.40401556154414087 0.611882065959543 1.0000 C C46 1.0 0.2622100313968274 0.33542570389494764 0.5000997398406989 1.0000 H H37 1.0 0.23308328001348155 0.3069066356629098 0.5000611905255389 1.0000 C C47 1.0 0.2597334969160909 0.33216640054461166 0.6331973924862893 1.0000 C C48 1.0 0.2647257517945213 0.2754458546441985 0.6337426292612099 1.0000 C C49 1.0 0.2874153831478082 0.35257108644456453 0.696832934912913 1.0000 C C50 1.0 0.20477856832771957 0.34641425516597685 0.6396023766883633 1.0000 H H38 1.0 0.24333060874390663 0.2581719523497046 0.5910684629699322 1.0000 H H39 1.0 0.3038694675792951 0.26419282908501235 0.627717845338763 1.0000 H H40 1.0 0.25075102924995535 0.2602056178757192 0.6835368106459699 1.0000 H H41 1.0 0.2836670955394321 0.3932231237209812 0.7014995068637508 1.0000 H H42 1.0 0.2719517638784884 0.3360443689368368 0.7448887353874103 1.0000 H H43 1.0 0.327350963502532 0.3435091353346806 0.6951238863449147 1.0000 H H44 1.0 0.18914060702752383 0.33230895302167357 0.6891149676002507 1.0000 H H45 1.0 0.2000771019659794 0.38710050642712185 0.6386286620002556 1.0000 H H46 1.0 0.18269842242625578 0.33079205219990593 0.5963341231241385 1.0000 C C51 1.0 0.2595284533727029 0.33245507137381136 0.367064568386351 1.0000 C C52 1.0 0.20404292617416528 0.34481290403228976 0.3620571957538841 1.0000 C C53 1.0 0.2857861894239754 0.3544497810354009 0.3032732197582277 1.0000 C C54 1.0 0.26642564312569234 0.27598106529822597 0.3654262936617963 1.0000 H H47 1.0 0.18290329319955964 0.32778452648428313 0.4052021832784315 1.0000 H H48 1.0 0.19789232261554157 0.3852767992147236 0.3641620807160458 1.0000 H H49 1.0 0.1884982524579159 0.3307693506410832 0.3124466915422944 1.0000 H H50 1.0 0.3259526891473175 0.34641873886206165 0.30357671088471466 1.0000 H H51 1.0 0.27011557373728545 0.3381564902184989 0.2551821087403473 1.0000 H H52 1.0 0.2809168421919667 0.3950565164325768 0.29985106182493493 1.0000 H H53 1.0 0.2523228332689196 0.2606536003835585 0.315741594699217 1.0000 H H54 1.0 0.3059974349377957 0.26597402746030385 0.3701967574030158 1.0000 H H55 1.0 0.2461900532698038 0.25762152542625644 0.408324734049977 1.0000 C C55 1.0 0.5930171366951508 0.40674212449836666 0.49949898548984206 1.0000 C C56 1.0 0.6251789997601908 0.3745649658325276 0.499152000124793 1.0000 C C57 1.0 0.6624660149927998 0.33727016148991246 0.5002859262907794 1.0000 C C58 1.0 0.6807372367117039 0.3191552585894045 0.5645065550147528 1.0000 C C59 1.0 0.6819640199003396 0.3177685179692852 0.4375484297341985 1.0000 C C60 1.0 0.7171876520183342 0.2827437589855351 0.565963174608499 1.0000 H H56 1.0 0.6656021124322592 0.3342546201115013 0.6132236152834986 1.0000 C C61 1.0 0.7184335373708923 0.28143117706721915 0.43927481011850966 1.0000 H H57 1.0 0.6679546087827583 0.33183908369739296 0.387538047535233 1.0000 C C62 1.0 0.736293982978531 0.2636197933830123 0.5033647125587437 1.0000 H H58 1.0 0.7312372813605218 0.2687265265230896 0.6159464683274586 1.0000 H H59 1.0 0.7341133610013071 0.26583079802562054 0.3911269238232966 1.0000 C C63 1.0 0.7751322225868267 0.22486533282913693 0.501707764772273 1.0000 O O1 1.0 0.7929090926973581 0.20723691812664383 0.4484669106550348 1.0000 O O2 1.0 0.7897675772974367 0.21014754876664218 0.5668121400809365 1.0000 H H60 1.0 0.8151638508068346 0.18483451569089812 0.5572686632146452 1.0000