data_image0 _chemical_formula_structural C3H8C17N4ZnC4HCHCHC4H9C4H9C6HCHCH2OCH3C4HCHCHC4H9C4H9C6HCHCH2CO2H _chemical_formula_sum "C66 H62 N4 Zn1 O3" _cell_length_a 29.23173 _cell_length_b 29.22728 _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 0.47747169023322833 0.6454162578034062 0.49995889460716364 1.0000 C C2 1.0 0.46284927275527776 0.5980248616300244 0.4999131816611459 1.0000 C C3 1.0 0.41630467158228307 0.5837102626176022 0.49939183556630357 1.0000 H H1 1.0 0.32561177638120925 0.4517914356316536 0.5000697319113048 1.0000 H H2 1.0 0.6766701827756998 0.5461828643661203 0.5002128155950254 1.0000 H H3 1.0 0.6778359374690465 0.45232512128931546 0.5000388355660453 1.0000 H H4 1.0 0.5481950749352716 0.6744239614765184 0.5000821884153037 1.0000 H H5 1.0 0.45424684290286765 0.6751366316829951 0.4999173732634802 1.0000 H H6 1.0 0.3248865876855714 0.5457560866045148 0.4999268229153115 1.0000 H H7 1.0 0.5476547988486771 0.3221320786727622 0.5000479625566842 1.0000 H H8 1.0 0.4538124821389196 0.32330199364763 0.5001935224536286 1.0000 C C4 1.0 0.5246256768349256 0.3520376324849166 0.499987706154476 1.0000 C C5 1.0 0.5394455348952277 0.3994439074668459 0.49988086044454605 1.0000 C C6 1.0 0.5861045302408541 0.4138786689779302 0.49959634265232405 1.0000 C C7 1.0 0.47747622939090845 0.3526313697142315 0.500135725570147 1.0000 C C8 1.0 0.46361996111610304 0.40036387675933116 0.5001231168974382 1.0000 C C9 1.0 0.5245994207603668 0.6450180786007664 0.500181668624561 1.0000 C C10 1.0 0.4176676454988731 0.4154480245651387 0.5001891622618173 1.0000 C C11 1.0 0.6473431089999842 0.5225158997999955 0.5001513832653893 1.0000 C C12 1.0 0.5385371152012493 0.5972802706512635 0.5003116679663268 1.0000 C C13 1.0 0.5996201174836323 0.536376192482625 0.5001450169024657 1.0000 C C14 1.0 0.6479359384169278 0.475362292013646 0.4999874433615792 1.0000 C C15 1.0 0.6005396606605868 0.46054340441919783 0.4998801094483932 1.0000 C C16 1.0 0.5845449021878801 0.5823394153673249 0.5002282023374369 1.0000 C C17 1.0 0.35460657152464214 0.522530991852285 0.4999631536976834 1.0000 C C18 1.0 0.401989960245876 0.537159484983774 0.49992199743672944 1.0000 C C19 1.0 0.35500820936871863 0.4753995141063814 0.5001692260970833 1.0000 C C20 1.0 0.40273645362579186 0.46146376198895267 0.5002977247918864 1.0000 N N1 1.0 0.5003507892425696 0.5690370010582627 0.5002542366579146 1.0000 N N2 1.0 0.5019186349878018 0.428434781395895 0.5000030677121019 1.0000 N N3 1.0 0.5715522172449179 0.4980722087585212 0.5000083758882502 1.0000 N N4 1.0 0.43097368544820513 0.4996531960215129 0.5002600170124103 1.0000 Zn Zn1 1.0 0.5011597184891821 0.4988385535085981 0.5001458512862214 1.0000 C C21 1.0 0.6207789323114304 0.618550297474438 0.5001653802825783 1.0000 C C22 1.0 0.6378850575410405 0.6354762294717199 0.5632284053789003 1.0000 C C23 1.0 0.6377585102131379 0.6355340970088179 0.4370410203642696 1.0000 C C24 1.0 0.6720507359245903 0.6695125189157108 0.5643460068681058 1.0000 H H9 1.0 0.624018275831799 0.6212704057941828 0.6118977346627461 1.0000 C C25 1.0 0.6718607502394051 0.6696045321839681 0.4358739925207436 1.0000 H H10 1.0 0.6238255182840778 0.6213955279099064 0.3883700303741831 1.0000 C C26 1.0 0.6882282706244317 0.6861136098368055 0.5000879458110138 1.0000 H H11 1.0 0.7149224879500155 0.7130524479915914 0.500005410620971 1.0000 C C27 1.0 0.6909829388244607 0.6885736891167271 0.6330930613770717 1.0000 C C28 1.0 0.6767472627489118 0.7394176015448376 0.6400257983285906 1.0000 C C29 1.0 0.6726533079527134 0.6621933111934578 0.6966368867050408 1.0000 C C30 1.0 0.7437992944605739 0.6850124199452751 0.633308612617841 1.0000 H H12 1.0 0.690709767089926 0.7604229783195232 0.5968150304521315 1.0000 H H13 1.0 0.6388211648164522 0.7430237010990324 0.6395126413402475 1.0000 H H14 1.0 0.6897966023852011 0.7538277123406606 0.6896580628667313 1.0000 H H15 1.0 0.6815804424982551 0.625160760922155 0.6945447010325313 1.0000 H H16 1.0 0.6882176756328602 0.676571990639915 0.7445529710834964 1.0000 H H17 1.0 0.634846398466751 0.6651757551383864 0.7020454866606091 1.0000 H H18 1.0 0.7577686130562132 0.6980362065368388 0.683228279532385 1.0000 H H19 1.0 0.7549982000132305 0.6488455611789918 0.6269736916823024 1.0000 H H20 1.0 0.7594462555821189 0.7053908482124822 0.5907712854380562 1.0000 C C31 1.0 0.6908847953776261 0.6886039421328213 0.36719129618211066 1.0000 C C32 1.0 0.7433821902561297 0.6817707874555703 0.3654349983272651 1.0000 C C33 1.0 0.670184959375042 0.6643492092604941 0.30341202791362226 1.0000 C C34 1.0 0.6796899018342129 0.7403045819219177 0.3623916759062571 1.0000 H H21 1.0 0.7605964498744603 0.7004133559938344 0.4083919371806605 1.0000 H H22 1.0 0.7524657931003194 0.644888966794466 0.3700024608361815 1.0000 H H23 1.0 0.7576279630097705 0.6948033544159978 0.31570341239521266 1.0000 H H24 1.0 0.6324354731793467 0.6689579005164101 0.2999322187956692 1.0000 H H25 1.0 0.6854693347884351 0.6789230372126538 0.25542909244638423 1.0000 H H26 1.0 0.6775459195023169 0.6269578997412272 0.3034504263000962 1.0000 H H27 1.0 0.6928596161678405 0.7546469138816996 0.31278687874802197 1.0000 H H28 1.0 0.6420678724536416 0.7461695667159209 0.3643416971281742 1.0000 H H29 1.0 0.6955617250291901 0.7598167077176511 0.4056694804077413 1.0000 C C35 1.0 0.38166030887609836 0.6183579744052367 0.4986635414193862 1.0000 C C36 1.0 0.3517362891002011 0.648270855235321 0.49844054877651855 1.0000 C C37 1.0 0.31704764797448104 0.6829655287749621 0.49990111895151634 1.0000 C C38 1.0 0.3001134979482207 0.6998919085926147 0.5638353850900567 1.0000 C C39 1.0 0.2985226521581951 0.7015086099926149 0.4376541317356184 1.0000 C C40 1.0 0.26614713570906845 0.7338595506422443 0.5662805356067167 1.0000 H H30 1.0 0.31405028134290364 0.6859447120806997 0.6127281247005069 1.0000 C C41 1.0 0.2647342735122529 0.7352889614717274 0.43960341157251126 1.0000 H H31 1.0 0.31115709503989347 0.68886419790124 0.38713367470481186 1.0000 C C42 1.0 0.24822689060636755 0.7517846068432377 0.5039255445150059 1.0000 H H32 1.0 0.25381011072328163 0.746189987093701 0.617041049491166 1.0000 H H33 1.0 0.25025225642481524 0.7497600140290146 0.3913934535545834 1.0000 O O1 1.0 0.21504658177558275 0.7849574382256449 0.49974241162863636 1.0000 C C43 1.0 0.19739474032215557 0.8025839754737333 0.563418140394521 1.0000 H H34 1.0 0.17145822087495294 0.8285173648758288 0.5484551125330004 1.0000 H H35 1.0 0.22459409675235437 0.8193137832582653 0.595178791254063 1.0000 H H36 1.0 0.18067184271097503 0.7753601558049075 0.5951432609613528 1.0000 C C44 1.0 0.3814502707235888 0.37922363564121164 0.5001165970055232 1.0000 C C45 1.0 0.3644750833640535 0.36222164450749883 0.4370058418593479 1.0000 C C46 1.0 0.36452494196095997 0.36213664992828143 0.563193405039983 1.0000 C C47 1.0 0.3304350345404524 0.3280824501661076 0.4358535549006901 1.0000 H H37 1.0 0.3786029108698124 0.376159805602412 0.38833159697686115 1.0000 C C48 1.0 0.3305058881390177 0.3279595401149234 0.5643327068545377 1.0000 H H38 1.0 0.37873115809667485 0.3760290603226218 0.6118455885850411 1.0000 C C49 1.0 0.31392783745256325 0.31173730485187817 0.5000810034617429 1.0000 H H39 1.0 0.287015841018855 0.28501689849712414 0.5000372657708294 1.0000 C C50 1.0 0.3115131850424048 0.30893822120139297 0.6330743998187786 1.0000 C C51 1.0 0.3160567002774681 0.2561897892870891 0.6336621013515492 1.0000 C C52 1.0 0.33728341521630667 0.32795687045988386 0.6967045448596942 1.0000 C C53 1.0 0.26037867079423477 0.32218540135329166 0.6394276840809828 1.0000 H H40 1.0 0.2961549869349514 0.24012459763116153 0.5909712150679712 1.0000 H H41 1.0 0.3524503903661341 0.24561322842428746 0.6278415607459499 1.0000 H H42 1.0 0.30299943640925897 0.24212310363629594 0.6834903589930527 1.0000 H H43 1.0 0.33379739721026963 0.36576419136776495 0.7015835077034225 1.0000 H H44 1.0 0.3229215574100236 0.312488806744683 0.7446965784169719 1.0000 H H45 1.0 0.3744452572175747 0.31956627289579603 0.695163004791857 1.0000 H H46 1.0 0.24602356684618354 0.30905119219030774 0.6890383194153185 1.0000 H H47 1.0 0.25597071918626085 0.3600331956285193 0.6385342959311244 1.0000 H H48 1.0 0.23982323953912535 0.3075694924489054 0.5962257026876738 1.0000 C C54 1.0 0.31143081259323574 0.30906062274956425 0.36716107795228786 1.0000 C C55 1.0 0.2597859136275328 0.3204785552613825 0.36226425818154795 1.0000 C C56 1.0 0.3358298981951425 0.3296169637296458 0.30340425579908675 1.0000 C C57 1.0 0.3180158212321608 0.2565236330094043 0.36541876123187916 1.0000 H H49 1.0 0.24019076133762127 0.30468275135314904 0.4055333899785275 1.0000 H H50 1.0 0.25404780671491234 0.3581269786002715 0.36421437558668823 1.0000 H H51 1.0 0.24540359515143778 0.30734665883921564 0.3126596626703583 1.0000 H H52 1.0 0.3731883863100461 0.32213456549975134 0.3034958388126333 1.0000 H H53 1.0 0.3212070807611226 0.3143914210863798 0.2554125785910051 1.0000 H H54 1.0 0.33133878725787136 0.3673874628188567 0.29988389249714753 1.0000 H H55 1.0 0.3048552916802358 0.24235083563284623 0.3157142075722917 1.0000 H H56 1.0 0.35485005080835386 0.24728380366423583 0.36992687695655824 1.0000 H H57 1.0 0.2993192513694583 0.23938308774829972 0.40839044400420077 1.0000 C C58 1.0 0.6208254262175007 0.37916373274868226 0.4992224072961001 1.0000 C C59 1.0 0.6507663551905033 0.3492153835235075 0.49891640496014306 1.0000 C C60 1.0 0.6854995570006822 0.3144681376521227 0.5000406996764102 1.0000 C C61 1.0 0.7024944731513215 0.29750306028532353 0.564180979617667 1.0000 C C62 1.0 0.7037251769155319 0.2961999493625333 0.4375056844142196 1.0000 C C63 1.0 0.7363910857475465 0.26360705541399243 0.5658586274336955 1.0000 H H58 1.0 0.6885324447216711 0.31146289619621564 0.6130013713365502 1.0000 C C64 1.0 0.7376079337592312 0.2623565662876933 0.43931663045279945 1.0000 H H59 1.0 0.6907838226187535 0.3090935885653487 0.387401617431495 1.0000 C C65 1.0 0.7542282445639523 0.24576385069473522 0.5033193485626068 1.0000 H H60 1.0 0.749412715265036 0.25057278223381196 0.6159588016062911 1.0000 H H61 1.0 0.7521001805598375 0.24782591183714334 0.39110889779529284 1.0000 C C66 1.0 0.7903469622489436 0.2096470614270536 0.5016164676087845 1.0000 O O2 1.0 0.8069581107845911 0.19303683401161667 0.44858615482893666 1.0000 O O3 1.0 0.8038074678415019 0.19619749048181903 0.5668288216337746 1.0000 H H62 1.0 0.8274144530676932 0.17260116243453025 0.557608040305031 1.0000