data_image0 _chemical_formula_structural C3H8C17N4ZnC4HCHCH3C6HCHCH2OCH3C4HCHCH3C6HCHCH2CO2H _chemical_formula_sum "C50 H30 N4 Zn1 O3" _cell_length_a 29.23173 _cell_length_b 29.22728 _cell_length_c 15.084399999999999 _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 0.47757175277175506 0.6453597217184441 0.4999784432313965 1.0000 C C2 1.0 0.46303506582853315 0.5979334006017107 0.4999344631441258 1.0000 C C3 1.0 0.41646076281094846 0.5835507801760567 0.49955000689391904 1.0000 H H1 1.0 0.32533199493390463 0.4518357751368504 0.5000010940047369 1.0000 H H2 1.0 0.6769937278220037 0.54606721215998 0.5000358567990024 1.0000 H H3 1.0 0.6776579483079037 0.45232949479720497 0.4999536528513928 1.0000 H H4 1.0 0.5481590018435416 0.6746847644974655 0.5000032667361386 1.0000 H H5 1.0 0.4543008510177561 0.6750193606922433 0.4999759191119666 1.0000 H H6 1.0 0.32500050135855346 0.545703759250446 0.49997778544478816 1.0000 H H7 1.0 0.5476373721804555 0.32230324993988707 0.4999538329657505 1.0000 H H8 1.0 0.45392198460636735 0.3229761834871797 0.5000321159648909 1.0000 C C4 1.0 0.5245441888806228 0.35211500329622375 0.49991932983126014 1.0000 C C5 1.0 0.539240193079945 0.39954237080798777 0.499806272897802 1.0000 C C6 1.0 0.5859033064416048 0.41407092261180384 0.49941534962487566 1.0000 C C7 1.0 0.4774162392029855 0.3524641409483464 0.500034384447339 1.0000 C C8 1.0 0.46333563931091754 0.4001320567731195 0.5000480804089418 1.0000 C C9 1.0 0.5246947648568924 0.6451438415886999 0.5000259861995117 1.0000 C C10 1.0 0.4172698128584415 0.41502833991463933 0.5000302085399297 1.0000 C C11 1.0 0.6475115474187466 0.522569203593291 0.5000380879629814 1.0000 C C12 1.0 0.5388022441308672 0.5974609162484357 0.5000581846895573 1.0000 C C13 1.0 0.5998530122540855 0.536658258763222 0.500051648147421 1.0000 C C14 1.0 0.647853605860978 0.47543089398584454 0.49992077180302374 1.0000 C C15 1.0 0.6004337300634299 0.4607400880704119 0.4998070203950194 1.0000 C C16 1.0 0.5849597990960761 0.5827323402441025 0.5000429820663918 1.0000 C C17 1.0 0.3546565708329137 0.5224320965814158 0.4999789842496601 1.0000 C C18 1.0 0.4020762242382253 0.5369706012685096 0.49993520067495584 1.0000 C C19 1.0 0.3548696874023719 0.4753014790772178 0.5000233686379041 1.0000 C C20 1.0 0.402545249981052 0.4611924802710693 0.5000530894991125 1.0000 N N1 1.0 0.5006184205767212 0.5690509615732458 0.5000542428721831 1.0000 N N2 1.0 0.5015875153450093 0.42837434304931743 0.49998977614772505 1.0000 N N3 1.0 0.5716135261124342 0.4984037714836898 0.4999899784093346 1.0000 N N4 1.0 0.43095248969644007 0.4993803206660558 0.500052880489382 1.0000 Zn Zn1 1.0 0.5011119184925072 0.4988852482118146 0.500018286796206 1.0000 C C21 1.0 0.6213051097654221 0.619147548454907 0.5000152165042939 1.0000 C C22 1.0 0.6386507906608287 0.6365362604037997 0.5806670144470197 1.0000 C C23 1.0 0.6386691320045537 0.636530119046285 0.4193719692017178 1.0000 C C24 1.0 0.6727774606321888 0.6704904202897053 0.5807239787919704 1.0000 H H9 1.0 0.6249894658150066 0.6230046183029077 0.6438936083590268 1.0000 C C25 1.0 0.6727944214350238 0.6704878017731685 0.4193451695786355 1.0000 H H10 1.0 0.6250234334268643 0.6229966293223961 0.3561332432046193 1.0000 C C26 1.0 0.6899480454624112 0.6875766221319188 0.5000413933894735 1.0000 H H11 1.0 0.7167698028785362 0.7143024652333732 0.5000509623791758 1.0000 H H12 1.0 0.6859727054852612 0.6837288871378537 0.6445858616467277 1.0000 H H13 1.0 0.6860008257445923 0.6837266357973061 0.3554931687062027 1.0000 C C27 1.0 0.38181234311075063 0.6182069018513696 0.4986589239664368 1.0000 C C28 1.0 0.3518939212134094 0.6481331754853674 0.49753222130335406 1.0000 C C29 1.0 0.3171925563530827 0.6828286546114998 0.49913717921498874 1.0000 C C30 1.0 0.3003504787135355 0.6996642654746764 0.5810950981678116 1.0000 C C31 1.0 0.2986885430489069 0.7013412624948703 0.4194599566811891 1.0000 C C32 1.0 0.26635613554254645 0.733653468617656 0.5846166741861369 1.0000 H H14 1.0 0.31460251268863654 0.6854260234291853 0.6432029488221914 1.0000 C C33 1.0 0.2648967538915943 0.7351263108036555 0.4223016059727365 1.0000 H H15 1.0 0.3113750227944664 0.6886455437175641 0.35489418672784573 1.0000 C C34 1.0 0.24841110546711426 0.7515997955787379 0.5047591579135715 1.0000 H H16 1.0 0.25389260265583014 0.7461200560789517 0.6495164075815091 1.0000 H H17 1.0 0.2502626907710901 0.7497434867189758 0.36085986500959577 1.0000 O O1 1.0 0.2151878817585106 0.7848146047716758 0.49925019784832136 1.0000 C C35 1.0 0.1973972500676829 0.8025788169411504 0.5806587788319364 1.0000 H H18 1.0 0.17147115631269919 0.8284988404842175 0.5613022068413175 1.0000 H H19 1.0 0.2245330282524961 0.8195004253805328 0.621235370452636 1.0000 H H20 1.0 0.18048557547269273 0.7754174325633607 0.6211900025588307 1.0000 C C36 1.0 0.3808565980737012 0.37868235531215777 0.4999814222316457 1.0000 C C37 1.0 0.36346626923934877 0.36134331770916017 0.4193256258650559 1.0000 C C38 1.0 0.36347339861891204 0.3613199665541899 0.5806224437643227 1.0000 C C39 1.0 0.3295102127414366 0.3272170832694924 0.41927038774452696 1.0000 H H21 1.0 0.3769989860073863 0.3750051174332423 0.3560997612731659 1.0000 C C40 1.0 0.32951613822832587 0.3271966027019816 0.580652997314742 1.0000 H H22 1.0 0.3770155902859359 0.37496849004356014 0.6438515682328093 1.0000 C C41 1.0 0.3124262039794301 0.31004547788185155 0.4999550850248968 1.0000 H H23 1.0 0.28570054310194687 0.2832237211985364 0.4999492312128529 1.0000 H H24 1.0 0.31628352263075543 0.3139894626061021 0.6445084102376496 1.0000 H H25 1.0 0.31627131266816005 0.31402128289038655 0.35540847694169625 1.0000 C C42 1.0 0.6206513816317661 0.37932481452042904 0.4989001837184972 1.0000 C C43 1.0 0.6506142110507874 0.34936390928854116 0.49860270520615374 1.0000 C C44 1.0 0.6853919850907203 0.3145576238989237 0.49976708073780624 1.0000 C C45 1.0 0.7023816500478639 0.29757823352761564 0.5819927826294232 1.0000 C C46 1.0 0.7035986815462851 0.29630424212704426 0.41954278128405803 1.0000 C C47 1.0 0.7362806703685979 0.2636739006713744 0.584169978292486 1.0000 H H26 1.0 0.6882539231054389 0.3116824634434994 0.6442854762836057 1.0000 C C48 1.0 0.7374879165021637 0.2624402178032538 0.42203481491552347 1.0000 H H27 1.0 0.6906510742903339 0.3092059674023975 0.35530402139570694 1.0000 C C49 1.0 0.7540703652240205 0.24588368746026812 0.5040019162211195 1.0000 H H28 1.0 0.7493197235810317 0.25064226166587833 0.6482547410175992 1.0000 H H29 1.0 0.7522400827139243 0.24768172969069177 0.3607344700568711 1.0000 C C50 1.0 0.7901878048185026 0.20979477530590676 0.5015064343121444 1.0000 O O2 1.0 0.8067098669461413 0.19327585006397568 0.43344642061006944 1.0000 O O3 1.0 0.803684023062071 0.1963225808165634 0.5849382308531885 1.0000 H H30 1.0 0.8272700756306653 0.17276310263346925 0.5728859321178632 1.0000