data_image0 _chemical_formula_structural C3H8C17N4ZnC4HCHCH3C4OCOCH3C2H6C4HCHCH3C2HCHCHCO2HCN _chemical_formula_sum "C46 H31 N5 Zn1 O4" _cell_length_a 24.82117 _cell_length_b 24.14154 _cell_length_c 17.48758 _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 0.43673518552159313 0.698928357334703 0.49230358527620777 1.0000 C C2 1.0 0.4193452121467666 0.6415231457904512 0.4939061138691903 1.0000 C C3 1.0 0.3647612691000052 0.624517828418469 0.4948436464506844 1.0000 H H1 1.0 0.25553450484576884 0.46688253566233157 0.4844637386331391 1.0000 H H2 1.0 0.6710589738852877 0.5780548892325164 0.5133756187620158 1.0000 H H3 1.0 0.6703891353783871 0.46721458744754635 0.5401695365361923 1.0000 H H4 1.0 0.5199456099250059 0.7340725344957714 0.4910243198073744 1.0000 H H5 1.0 0.4094789301381228 0.7349534145630461 0.4907270334247846 1.0000 H H6 1.0 0.25677028733756174 0.5802749383514231 0.4821341129632714 1.0000 H H7 1.0 0.5140766917409808 0.31232185906331245 0.5574682284322501 1.0000 H H8 1.0 0.40572399574109963 0.31126041460171255 0.533812657288548 1.0000 C C4 1.0 0.48763482708636663 0.3481366074390863 0.5465421799700095 1.0000 C C5 1.0 0.5051982429020411 0.4052120215610229 0.5384663753912727 1.0000 C C6 1.0 0.5605029590697322 0.42168514319672523 0.5410596563136708 1.0000 C C7 1.0 0.4328552864764757 0.34739988546072337 0.5338862592772413 1.0000 C C8 1.0 0.416686211417516 0.40420985346389554 0.5192459996450842 1.0000 C C9 1.0 0.4922295269881645 0.6984500622959301 0.4922739324913849 1.0000 C C10 1.0 0.36296297871383143 0.421034972412019 0.5049127504589523 1.0000 C C11 1.0 0.6358854305419124 0.5502140997804661 0.5153618533681839 1.0000 C C12 1.0 0.5087816048459345 0.6407566084545859 0.49456182427694206 1.0000 C C13 1.0 0.580118391240986 0.5672751488737382 0.5059989157087019 1.0000 C C14 1.0 0.6354754217695557 0.4940052238017883 0.5282988981208462 1.0000 C C15 1.0 0.579446458431297 0.47628719130006963 0.5252067928685128 1.0000 C C16 1.0 0.5631863824795778 0.6229213941166153 0.4981752219001537 1.0000 C C17 1.0 0.29128505561365153 0.5516794491143157 0.4859056908561498 1.0000 C C18 1.0 0.3473075375544807 0.5686124732007205 0.4913694371639258 1.0000 C C19 1.0 0.2907519755202154 0.49461673804239736 0.4868586450723013 1.0000 C C20 1.0 0.34642308663162297 0.47673250340847395 0.4943270996427013 1.0000 N N1 1.0 0.4638209113334 0.6065834082667396 0.49511592583614994 1.0000 N N2 1.0 0.4615632267201973 0.4388870496926221 0.5221370225264685 1.0000 N N3 1.0 0.5463154579062105 0.5213787640750701 0.5107652322279156 1.0000 N N4 1.0 0.3804008508629192 0.5224192589432123 0.49567334744771463 1.0000 Zn Zn1 1.0 0.4631754563310146 0.5224233876307972 0.5050789531974417 1.0000 C C21 1.0 0.6059508373908965 0.667122292441096 0.49744580628327195 1.0000 C C22 1.0 0.6273461844813387 0.6876606052242535 0.5669128119555947 1.0000 C C23 1.0 0.6250745976050643 0.6891966361445003 0.42766190675394833 1.0000 C C24 1.0 0.6669324741196723 0.7293955567036692 0.5666096190673069 1.0000 H H9 1.0 0.6122920537163125 0.6706667979340813 0.6217102508768739 1.0000 C C25 1.0 0.664745132322691 0.7308882319984281 0.427355150921491 1.0000 H H10 1.0 0.6084793205895597 0.6732627121740932 0.37313352020150864 1.0000 C C26 1.0 0.6857446047458611 0.7510990114217425 0.49676540068736025 1.0000 H H11 1.0 0.7168673999965464 0.783949154558172 0.4965275781211146 1.0000 H H12 1.0 0.6832816992776016 0.7451264068667943 0.6213740775710669 1.0000 H H13 1.0 0.6794709290313015 0.7476537886875628 0.37224794769894465 1.0000 C C27 1.0 0.322271303273601 0.6688678327931449 0.5006880377209784 1.0000 C C28 1.0 0.30336295185458045 0.6917973322258362 0.5706915687780696 1.0000 C C29 1.0 0.2998634402685629 0.6896652938157798 0.4310155181883756 1.0000 C C30 1.0 0.26294979656212364 0.733505722715029 0.5697983687405592 1.0000 O O1 1.0 0.3198189815864901 0.6795358620108634 0.6440458094437238 1.0000 C C31 1.0 0.2600221830156649 0.731166487862249 0.4303710784255896 1.0000 O O2 1.0 0.32120142700156146 0.665960697242788 0.3658697009573105 1.0000 C C32 1.0 0.24195105077225448 0.7527540680509309 0.500732570589566 1.0000 H H14 1.0 0.2490087255646039 0.7499951676090316 0.6253550858625376 1.0000 H H15 1.0 0.24291231268237104 0.7465227732791248 0.3761506283245339 1.0000 H H16 1.0 0.21072044755312747 0.7854927218851414 0.5010960817724223 1.0000 C C33 1.0 0.3012564457874265 0.6862216027339613 0.2944461407709017 1.0000 C C34 1.0 0.3560216801027726 0.6349228289433053 0.6614490087863923 1.0000 H H17 1.0 0.3238446112651266 0.6635370956700916 0.2494338723450413 1.0000 H H18 1.0 0.30856063425189256 0.7316217880509615 0.28765937367775746 1.0000 H H19 1.0 0.257252684265495 0.6779267452846178 0.2876502385086033 1.0000 H H20 1.0 0.3577144887990062 0.6337811990884762 0.7249857396944703 1.0000 H H21 1.0 0.3972794626654548 0.6424031283601976 0.6386292687384473 1.0000 H H22 1.0 0.3408357584647662 0.5943925620997522 0.6399108115764653 1.0000 C C35 1.0 0.32036536546714633 0.37668781240712707 0.5039065246075244 1.0000 C C36 1.0 0.2989181581599076 0.35715530514770266 0.433940350254869 1.0000 C C37 1.0 0.3015614771822941 0.3530677668563707 0.5730139327130749 1.0000 C C38 1.0 0.259984999482617 0.31474742583135445 0.4330944249664419 1.0000 H H23 1.0 0.31357880347614125 0.375211684576003 0.37960385940506586 1.0000 C C39 1.0 0.2624210271194176 0.31088353630863236 0.5722015248589034 1.0000 H H24 1.0 0.31782238028318427 0.3683451032428311 0.6280945944600459 1.0000 C C40 1.0 0.24163003658017942 0.2914957608714598 0.5022192730783223 1.0000 H H25 1.0 0.21097421466106803 0.25819411713038865 0.5015196301833404 1.0000 H H26 1.0 0.24802044868069162 0.29306598165843784 0.62687399556881 1.0000 H H27 1.0 0.24393513647966628 0.29966680279297847 0.3778113239012604 1.0000 C C41 1.0 0.5980893435878569 0.3789958996791916 0.5684185630324651 1.0000 C C42 1.0 0.6471349086376015 0.3621870777405557 0.5396750614148167 1.0000 H H28 1.0 0.5835528983063846 0.3557983700921228 0.6193625136985079 1.0000 C C43 1.0 0.676666360272033 0.32040790867670293 0.580740521846663 1.0000 H H29 1.0 0.6636337203131886 0.3778197039932146 0.4849673419203944 1.0000 C C44 1.0 0.7216795438781884 0.2908006356708116 0.5575938129905337 1.0000 H H30 1.0 0.6611850543895865 0.31026582348822773 0.6387489550393061 1.0000 C C45 1.0 0.7458951194242316 0.29309383917684556 0.4786444113570107 1.0000 O O3 1.0 0.730519071437753 0.32477242301607523 0.4281080464045777 1.0000 O O4 1.0 0.7864233524069192 0.2556513675841844 0.46529127171129175 1.0000 H H31 1.0 0.7925617772471956 0.23424792777224634 0.5131488160209998 1.0000 C C46 1.0 0.7459551952041421 0.2524276253814605 0.6098528703950808 1.0000 N N5 1.0 0.7690417391782363 0.22000949620773183 0.6490903381405076 1.0000