data_image0 _chemical_formula_structural C3H8C17N4ZnC4HCHCHC4H9C4H9C4HCHCH2NC4HCHCH3C4HCHCH3C4HCHCHC4H9C4H9C6HCHCH2CO2H _chemical_formula_sum "C75 H69 N5 Zn1 O2" _cell_length_a 30.637900000000002 _cell_length_b 30.3064 _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 0.5019519810757892 0.6220128510990809 0.5061265649911402 1.0000 C C2 1.0 0.4878341769902489 0.5762996880327104 0.5012134731157117 1.0000 C C3 1.0 0.4434532261744639 0.5624939342189398 0.4987624720959989 1.0000 H H1 1.0 0.3570450243698202 0.4347656163554681 0.4980452605686945 1.0000 H H2 1.0 0.6927246714564002 0.5264965596768802 0.4991631918791106 1.0000 H H3 1.0 0.6924455563533061 0.4359447371345858 0.49696252459362217 1.0000 H H4 1.0 0.5692589264167972 0.6501368890755655 0.5109501189046161 1.0000 H H5 1.0 0.4802046426830851 0.6508037076276578 0.5105348174623693 1.0000 H H6 1.0 0.35597848008359206 0.5242712002663771 0.48826588763066214 1.0000 H H7 1.0 0.5693811463295834 0.3118695782557635 0.4929934580559267 1.0000 H H8 1.0 0.4798511594562292 0.3112585935890504 0.497348447469329 1.0000 C C4 1.0 0.5468660610970149 0.3401705829732091 0.49622276020498923 1.0000 C C5 1.0 0.5603621591837619 0.3860101287925729 0.49849629890027136 1.0000 C C6 1.0 0.6047641185483875 0.40013635102041867 0.4981977594223334 1.0000 C C7 1.0 0.5019384534543129 0.33996271442525927 0.4983689979050696 1.0000 C C8 1.0 0.48804988492131235 0.38574376603384075 0.5021810896959567 1.0000 C C9 1.0 0.5469050507217907 0.6217886846618134 0.5066672176841494 1.0000 C C10 1.0 0.44411754148111554 0.3997091322021365 0.5052983456113841 1.0000 C C11 1.0 0.664401489652699 0.5040946324289799 0.49902927292254795 1.0000 C C12 1.0 0.560427521960351 0.5760066023017447 0.5027719179913148 1.0000 C C13 1.0 0.6189840170715388 0.5179978220579824 0.5002386079844491 1.0000 C C14 1.0 0.6643450211298189 0.45865096498875585 0.49781432159766237 1.0000 C C15 1.0 0.6189590484436442 0.4449196193878408 0.4985042405396534 1.0000 C C16 1.0 0.6047147010524988 0.5623330090226997 0.5019554366539138 1.0000 C C17 1.0 0.38462103215888327 0.5029161004806969 0.4958646918405023 1.0000 C C18 1.0 0.4296637769023004 0.5176474086996598 0.5012296649657018 1.0000 C C19 1.0 0.3849975570272978 0.45757690590269484 0.5002208950226706 1.0000 C C20 1.0 0.4302920625448857 0.44436598466620825 0.5059387756949065 1.0000 N N1 1.0 0.5239837262521475 0.5486464319414065 0.5001373530954654 1.0000 N N2 1.0 0.5243346574513498 0.4134501270427915 0.5014803290561562 1.0000 N N3 1.0 0.5917468775222053 0.48128889353938714 0.49987168716527064 1.0000 N N4 1.0 0.45715561605281 0.4813254220329597 0.5072970269201456 1.0000 Zn Zn1 1.0 0.5242731062775025 0.48119749403174383 0.502347488462938 1.0000 C C21 1.0 0.639186724991559 0.5977390209262238 0.502430797664131 1.0000 C C22 1.0 0.6560263918966358 0.613917044115224 0.5655547499275291 1.0000 C C23 1.0 0.6551434251187129 0.6145819878497358 0.43917197678049874 1.0000 C C24 1.0 0.688812763453845 0.6466757429909545 0.5663696870490433 1.0000 H H9 1.0 0.6431915645303415 0.6000851491250898 0.6144810312319828 1.0000 C C25 1.0 0.688026541839495 0.6471792458397357 0.4378868407845347 1.0000 H H10 1.0 0.6414613692420114 0.601388685142262 0.39043232309016634 1.0000 C C26 1.0 0.7040459673258398 0.6625834071731513 0.5020333880864568 1.0000 H H11 1.0 0.7298999776103683 0.6881213263302194 0.501966290435463 1.0000 C C27 1.0 0.7076574942249763 0.6659305664139625 0.6340395211224671 1.0000 C C28 1.0 0.6940792083023588 0.7150974253498668 0.6388040052342088 1.0000 C C29 1.0 0.6906404570011242 0.6415773659086771 0.6987341696410074 1.0000 C C30 1.0 0.7581036163725984 0.6626007800320239 0.6333264398245667 1.0000 H H12 1.0 0.7067952842715701 0.7343491566931848 0.5940484082487534 1.0000 H H13 1.0 0.6578862061085279 0.718382892022205 0.6390219793554607 1.0000 H H14 1.0 0.7069520610726686 0.7303574296554666 0.6871482196072508 1.0000 H H15 1.0 0.6991484087593446 0.6058482531627516 0.6977388944588586 1.0000 H H16 1.0 0.7057474096286424 0.6560752728541697 0.7459791548027848 1.0000 H H17 1.0 0.654601341736728 0.6446098638016408 0.7044119235150288 1.0000 H H18 1.0 0.7719114480784491 0.6762238919739212 0.6822102739092496 1.0000 H H19 1.0 0.7689014974517677 0.6276685402196976 0.628394608288027 1.0000 H H20 1.0 0.7726081295125333 0.6814719176019791 0.5896138802364956 1.0000 C C31 1.0 0.7064749395696849 0.6661668070081375 0.3697382223505164 1.0000 C C32 1.0 0.7564831432108102 0.6590465483368828 0.36780569013480063 1.0000 C C33 1.0 0.6866465794411669 0.6439023976002476 0.30523273087395403 1.0000 C C34 1.0 0.6963246284812885 0.7161804565749029 0.3663036032338487 1.0000 H H21 1.0 0.7731861256032521 0.6756810326531635 0.4117968588607011 1.0000 H H22 1.0 0.7645847594333156 0.623276892671088 0.3702730399224693 1.0000 H H23 1.0 0.7704312974378015 0.6726130074278102 0.31897807443676945 1.0000 H H24 1.0 0.650706691563544 0.6488327121907617 0.3022507384676314 1.0000 H H25 1.0 0.7012102545284579 0.6586007583687276 0.2577197538807685 1.0000 H H26 1.0 0.6934120865725477 0.6078167907456605 0.3039800149355173 1.0000 H H27 1.0 0.7096241277358087 0.7307242807770108 0.3176894360799968 1.0000 H H28 1.0 0.6604768822987135 0.7221016609493863 0.36739189541495637 1.0000 H H29 1.0 0.711057353913567 0.7342174122737587 0.41070034735902283 1.0000 C C35 1.0 0.4095086164310826 0.5972180858020004 0.48883560682219895 1.0000 C C36 1.0 0.3718032001791652 0.6003846806569346 0.5311580331055146 1.0000 C C37 1.0 0.4133972970755136 0.6276871385390022 0.4333307291160354 1.0000 C C38 1.0 0.33898353401774384 0.6314977644504569 0.5175167183949176 1.0000 H H30 1.0 0.3685426095464795 0.5782460150882982 0.5764440189922795 1.0000 C C39 1.0 0.38100105124184913 0.6590580492803276 0.41965946928295217 1.0000 H H31 1.0 0.44213480356124335 0.6255642726018166 0.39878164737028843 1.0000 C C40 1.0 0.3429093688405458 0.6610672973299396 0.46105266926297706 1.0000 H H32 1.0 0.30971660693472625 0.6330941656927452 0.5510488057766176 1.0000 H H33 1.0 0.38445139267463685 0.6819587503060324 0.3753561249468002 1.0000 N N5 1.0 0.30921545270772477 0.6919943988479128 0.4458194708178557 1.0000 C C41 1.0 0.32029583128129485 0.7366871594592953 0.43180583304096315 1.0000 C C42 1.0 0.35635437969856615 0.7565687729115497 0.46575925872157464 1.0000 C C43 1.0 0.2962394306153274 0.7621379984930278 0.3833987536973756 1.0000 C C44 1.0 0.3687283719699671 0.8000832005667452 0.4501751078136177 1.0000 H H34 1.0 0.37491582826855 0.7372750801813075 0.5044377620965342 1.0000 C C45 1.0 0.30860478996684254 0.805853156541234 0.3689054533555582 1.0000 H H35 1.0 0.26794327489585235 0.7471418285409872 0.35660507558003024 1.0000 C C46 1.0 0.34503229366403243 0.8251517933945278 0.4015992132863866 1.0000 H H36 1.0 0.39733820195358815 0.8145082513086368 0.47691332552770244 1.0000 H H37 1.0 0.2895420922406534 0.8250504508214325 0.33065599306341725 1.0000 H H38 1.0 0.35477739728227314 0.8594784442713251 0.3894676570805283 1.0000 C C47 1.0 0.26520107656364134 0.6767905071169874 0.4435278229228948 1.0000 C C48 1.0 0.2311709066255894 0.7005128669000686 0.4763635173584191 1.0000 C C49 1.0 0.25517257228093676 0.6370762665455713 0.40832947686425286 1.0000 C C50 1.0 0.1881751223339496 0.6843712379986812 0.47443390804582336 1.0000 H H39 1.0 0.23877697689712213 0.731798918040621 0.5034125325299499 1.0000 C C51 1.0 0.21220030416294952 0.6209947522222037 0.4073142706635029 1.0000 H H40 1.0 0.28159306652937965 0.6190807179373429 0.38124502869948046 1.0000 C C52 1.0 0.17845290724604956 0.6443893605700065 0.44055768069027135 1.0000 H H41 1.0 0.1619364417322095 0.7031875247387875 0.5005171815518918 1.0000 H H42 1.0 0.2049321257617186 0.5900469232780002 0.3791615635223883 1.0000 H H43 1.0 0.14473042114886697 0.6313669507556023 0.44019955405625744 1.0000 C C53 1.0 0.4092434252356202 0.3646557217905512 0.5047916282298072 1.0000 C C54 1.0 0.39292674316764675 0.34856677903508987 0.441240343709831 1.0000 C C55 1.0 0.3926375168999059 0.34766127845440575 0.5675355246476869 1.0000 C C56 1.0 0.35989505043187653 0.31610010359397334 0.4392632749857663 1.0000 H H44 1.0 0.406851343988544 0.3619257121348148 0.39279120514496296 1.0000 C C57 1.0 0.35971970843512774 0.315007154969003 0.5676781688918788 1.0000 H H45 1.0 0.40613896586444265 0.36037028328200177 0.616730304389137 1.0000 C C58 1.0 0.34389605441914844 0.30015545910168767 0.5031019651322184 1.0000 H H46 1.0 0.31775949002185927 0.27490693162632435 0.5025249620093325 1.0000 C C59 1.0 0.3404440239618773 0.29578220896529933 0.6350539521148407 1.0000 C C60 1.0 0.3447095483182837 0.24489878971172 0.6344967564565699 1.0000 C C61 1.0 0.3639316352233403 0.3133485213214402 0.7000213312785358 1.0000 C C62 1.0 0.2915854863250216 0.3085116957152982 0.6397835113234236 1.0000 H H47 1.0 0.32658503632366703 0.22973191173603846 0.5906039725348357 1.0000 H H48 1.0 0.3795158205473946 0.23472841237662145 0.6303035207323343 1.0000 H H49 1.0 0.33126275081816303 0.23084019299309994 0.6833343960039526 1.0000 H H50 1.0 0.3606133272106571 0.3497687231314071 0.7054362703914021 1.0000 H H51 1.0 0.34936729942177985 0.29803269030674806 0.7470231950275917 1.0000 H H52 1.0 0.3993390771440314 0.30506523546699477 0.6995533970324791 1.0000 H H53 1.0 0.27669999284808106 0.2949233861211098 0.6879321326053915 1.0000 H H54 1.0 0.2874818880291631 0.344998973978894 0.640540469803557 1.0000 H H55 1.0 0.2728114254981005 0.295442464256321 0.5949254709577344 1.0000 C C63 1.0 0.34133265487165776 0.29779817639989065 0.37066755259532963 1.0000 C C64 1.0 0.2918601459903846 0.3078026714941188 0.36657923167449363 1.0000 C C65 1.0 0.36376739734423796 0.3184533949285062 0.30702204004758465 1.0000 C C66 1.0 0.3481809851188983 0.24719555648541425 0.36798766681858536 1.0000 H H56 1.0 0.2738049696906469 0.2923801272674188 0.4103186115704505 1.0000 H H57 1.0 0.2856514044446652 0.34396323966892817 0.3683580219316915 1.0000 H H58 1.0 0.27781844915222476 0.294650179663426 0.3174915913719452 1.0000 H H59 1.0 0.39941184368769284 0.31133927075467477 0.3061828009589018 1.0000 H H60 1.0 0.34947713326193686 0.30441342361026436 0.2588467250999553 1.0000 H H61 1.0 0.3592439709536912 0.35488573177689897 0.3050055925842434 1.0000 H H62 1.0 0.33512029000540744 0.23367333782570432 0.31851995118537135 1.0000 H H63 1.0 0.38344834805995437 0.23866583099090563 0.37120218687674894 1.0000 H H64 1.0 0.3310840952234172 0.23022333937106887 0.4112927635219141 1.0000 C C67 1.0 0.6375989712978801 0.3665042016470238 0.4986306216120851 1.0000 C C68 1.0 0.6656587830166886 0.3372013386353049 0.5003388121234272 1.0000 C C69 1.0 0.6981004199187716 0.3031515377700362 0.5021836165850481 1.0000 C C70 1.0 0.7137031685548985 0.28641467451332103 0.5664147245622095 1.0000 C C71 1.0 0.7152783392234782 0.28554476351715635 0.4395578970350466 1.0000 C C72 1.0 0.7456435033454928 0.253360102021203 0.5678027369564064 1.0000 H H65 1.0 0.7004423696006178 0.3002398186400962 0.6150395388846012 1.0000 C C73 1.0 0.7469912514451449 0.25233502710827926 0.4411034389800663 1.0000 H H66 1.0 0.7030884975995207 0.2986941161669698 0.38982760927877397 1.0000 C C74 1.0 0.7624800225542377 0.2361283934569957 0.505177018790007 1.0000 H H67 1.0 0.7579183806047266 0.24036206597742937 0.6176079307551643 1.0000 H H68 1.0 0.7607058885177692 0.23794229737888847 0.3931017473302267 1.0000 C C75 1.0 0.7964199617536206 0.20090526351721202 0.5037444470991543 1.0000 O O1 1.0 0.811488005678403 0.18395203366873317 0.4508598997696563 1.0000 O O2 1.0 0.8097683986832935 0.1888222344914647 0.5691528717947524 1.0000 H H69 1.0 0.8320623349053067 0.16579670897532775 0.5602501744669087 1.0000