data_image0 _chemical_formula_structural C3H8C17N4ZnC4HCHCHC4H9C4H9C4HCHCHC4H9C4H9C4HCHCHC4H9C4H9C6HCHCH2CO2H _chemical_formula_sum "C71 H76 N4 Zn1 O2" _cell_length_a 27.1831 _cell_length_b 27.1875 _cell_length_c 19.3211 _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 0.4393243466572684 0.6922006809387543 0.499877225294856 1.0000 C C2 1.0 0.423666643201619 0.6411264477895892 0.49992958340291394 1.0000 C C3 1.0 0.3739707720950813 0.6256068473993338 0.4999735096141119 1.0000 H H1 1.0 0.2760507525504597 0.48433341154948545 0.4999515837084048 1.0000 H H2 1.0 0.6534582315941668 0.585647553211941 0.5000545038820534 1.0000 H H3 1.0 0.6545307721263293 0.48482617149295243 0.49991547030644246 1.0000 H H4 1.0 0.5152390548320198 0.7237368594498861 0.49998015340998725 1.0000 H H5 1.0 0.4142698247255137 0.7240744124277761 0.49992305329047687 1.0000 H H6 1.0 0.2756359749329443 0.5852971944226963 0.49994654959869833 1.0000 H H7 1.0 0.514818521653413 0.3450607261707029 0.49988322889742737 1.0000 H H8 1.0 0.41389250383366993 0.3462170840861751 0.5000160587029164 1.0000 C C4 1.0 0.4900780720869338 0.37717457209307353 0.49986738395149677 1.0000 C C5 1.0 0.505899920030768 0.4281421592363501 0.49979030102800387 1.0000 C C6 1.0 0.5558989801612175 0.44379308199948786 0.49964825020342135 1.0000 C C7 1.0 0.43939969131194884 0.37770951282291293 0.5000061653475406 1.0000 C C8 1.0 0.4245083422536543 0.4289988145005716 0.5000290586315819 1.0000 C C9 1.0 0.4900112031145102 0.6920157560956922 0.4999389925682713 1.0000 C C10 1.0 0.375080504532078 0.44499727143994944 0.5000159536585337 1.0000 C C11 1.0 0.62188955951179 0.560248951743547 0.5000403205532474 1.0000 C C12 1.0 0.505199160755434 0.6407695530655019 0.4999891781160073 1.0000 C C13 1.0 0.5705876873907455 0.5751884137579206 0.5000619873418889 1.0000 C C14 1.0 0.6224346350186586 0.5096034498996936 0.4999013898308126 1.0000 C C15 1.0 0.5714496217691084 0.4937921838065222 0.499832173058435 1.0000 C C16 1.0 0.5547130450819163 0.6246668306971922 0.5000638623089843 1.0000 C C17 1.0 0.30749780772991914 0.5602356909277414 0.499940607167212 1.0000 C C18 1.0 0.3585654015703279 0.5759122752256989 0.4999829371412173 1.0000 C C19 1.0 0.30775010068140696 0.5095753189148652 0.499938962221319 1.0000 C C20 1.0 0.35902912382977814 0.49449073167657503 0.4999813426158083 1.0000 N N1 1.0 0.4644123763998153 0.61030442198164 0.4999872622315402 1.0000 N N2 1.0 0.4656702696696799 0.4593134062545307 0.49995806016813693 1.0000 N N3 1.0 0.5402548570548478 0.5340200990007236 0.4999783682559114 1.0000 N N4 1.0 0.38948241905934616 0.5352978227911699 0.5000004324972936 1.0000 Zn Zn1 1.0 0.46498438823115296 0.534718096496944 0.49997282754992595 1.0000 C C21 1.0 0.5933562227701339 0.6639157998964659 0.5000544078680279 1.0000 C C22 1.0 0.6114260340430525 0.6824065629656912 0.5631756399274879 1.0000 C C23 1.0 0.6112621211459189 0.682525384346489 0.43690293666842617 1.0000 C C24 1.0 0.6475741933453447 0.7195824422682888 0.5643575017204714 1.0000 H H9 1.0 0.5963457771675119 0.6670662349561407 0.6117199909028561 1.0000 C C25 1.0 0.6473064459025493 0.7197838748827502 0.4356816743126671 1.0000 H H10 1.0 0.5960827780126223 0.6672513188263496 0.3883722637345477 1.0000 C C26 1.0 0.6646162961629977 0.7376920544577357 0.5000074445870233 1.0000 H H11 1.0 0.6929502072785737 0.76695993084639 0.49995597075569226 1.0000 C C27 1.0 0.6677925841323519 0.7401958546594962 0.6331031493122187 1.0000 C C28 1.0 0.6525788288696528 0.7948612254109281 0.6400239945014038 1.0000 C C29 1.0 0.6481058266605326 0.7118472606028764 0.6966418025490679 1.0000 C C30 1.0 0.7245836805468033 0.7363214352332148 0.633201104013818 1.0000 H H12 1.0 0.6676366559950988 0.8174227046107918 0.596873733126689 1.0000 H H13 1.0 0.6118183249116727 0.7988639865436906 0.6395379947668246 1.0000 H H14 1.0 0.6666575321079714 0.8104383220993199 0.6895687469921306 1.0000 H H15 1.0 0.6576621190603412 0.672049165334191 0.6944274137222501 1.0000 H H16 1.0 0.664805145227904 0.727247680838315 0.7445936182932493 1.0000 H H17 1.0 0.6074367411663701 0.7150532861613378 0.7020071597307898 1.0000 H H18 1.0 0.7396406255596166 0.7503623614187657 0.683032228805501 1.0000 H H19 1.0 0.7366780960488079 0.6974817918396794 0.6266506192050058 1.0000 H H20 1.0 0.7412179794836622 0.758363393793725 0.590695146630107 1.0000 C C31 1.0 0.6675722041819337 0.7403658975937223 0.3669446351865428 1.0000 C C32 1.0 0.7240343015554953 0.7332671442627426 0.36525779552143944 1.0000 C C33 1.0 0.6453901940593842 0.7142381788581615 0.30314191859670525 1.0000 C C34 1.0 0.6554294665575837 0.7958797776929519 0.3620177123912612 1.0000 H H21 1.0 0.7424155895395413 0.7533837692279111 0.4082278263318321 1.0000 H H22 1.0 0.7338516111161145 0.6936568705849727 0.36999925188986227 1.0000 H H23 1.0 0.7393839973042333 0.7473324162567241 0.3156058302745269 1.0000 H H24 1.0 0.6047891140814088 0.7192595214317692 0.29973581764006957 1.0000 H H25 1.0 0.661726512933986 0.7299540414448099 0.25513658599464195 1.0000 H H26 1.0 0.6532939305398755 0.6740478839815408 0.30326518863154167 1.0000 H H27 1.0 0.6695229660640658 0.8113146868529348 0.3124010289621803 1.0000 H H28 1.0 0.6149853866481558 0.8022214515807365 0.3641741692889416 1.0000 H H29 1.0 0.6726005388048668 0.8169162027772099 0.40513013502292555 1.0000 C C35 1.0 0.33482469146954746 0.6646001512614749 0.49999554170683125 1.0000 C C36 1.0 0.31640894368138445 0.6830615104682238 0.5630441045869993 1.0000 C C37 1.0 0.3164127009137704 0.6830486581113983 0.436942296825759 1.0000 C C38 1.0 0.2797893352083643 0.7198367402390099 0.5642662293279245 1.0000 H H30 1.0 0.33150903770598505 0.6680969361976836 0.6117901032680693 1.0000 C C39 1.0 0.27980373133892206 0.7198245051757028 0.4357169016796166 1.0000 H H31 1.0 0.33149562834078083 0.6680674798219363 0.38819503393356913 1.0000 C C40 1.0 0.26212843755289517 0.7374922713283354 0.4999853271775547 1.0000 H H32 1.0 0.23334238549344732 0.7663731083986718 0.4999712371597266 1.0000 C C41 1.0 0.2594078559742975 0.740290950467792 0.6331032836535393 1.0000 C C42 1.0 0.20337540925803654 0.7302135438347455 0.6367577504575217 1.0000 C C43 1.0 0.283997308654684 0.7163367695379802 0.6968389447660879 1.0000 C C44 1.0 0.26863154147030155 0.7964471405604525 0.6363011399773872 1.0000 H H33 1.0 0.18341773794271546 0.7484707847294593 0.5935315834102779 1.0000 H H34 1.0 0.19559567553019758 0.6900671394842233 0.6337378955462687 1.0000 H H35 1.0 0.18788985378188428 0.7444153807799474 0.6862822732023788 1.0000 H H36 1.0 0.3244127390231814 0.7229826638299883 0.6981670818366293 1.0000 H H37 1.0 0.26808456749460485 0.7323034797883154 0.7449649250899075 1.0000 H H38 1.0 0.2777274282644644 0.6758700174299407 0.6986496318532731 1.0000 H H39 1.0 0.25441189387416463 0.8118518121370126 0.6858758424819961 1.0000 H H40 1.0 0.3086521164027024 0.8048134721254516 0.632892542669966 1.0000 H H41 1.0 0.24986787149669856 0.8160210651378931 0.5931532223796343 1.0000 C C45 1.0 0.2595082908898991 0.7403437494482585 0.36688102841719844 1.0000 C C46 1.0 0.26950694107939427 0.7963743483715866 0.3633810637612077 1.0000 C C47 1.0 0.283575919622327 0.7158835373860903 0.3031314817755601 1.0000 C C48 1.0 0.2033617113560652 0.7310067300979822 0.3635695267970214 1.0000 H H42 1.0 0.25116258107728573 0.8162781868323241 0.4065862716326501 1.0000 H H43 1.0 0.30964719042378486 0.8042082374496523 0.366508855415488 1.0000 H H44 1.0 0.25533953160078643 0.8118879505290761 0.31385003838814574 1.0000 H H45 1.0 0.2769808124525927 0.6754685308593784 0.3016698077274894 1.0000 H H46 1.0 0.26764055863975583 0.7318492959847264 0.2550194973132725 1.0000 H H47 1.0 0.3240411066540085 0.722225630528921 0.3014415817671481 1.0000 H H48 1.0 0.18795228874198852 0.7451963801197917 0.3139889663191246 1.0000 H H49 1.0 0.19508287327874685 0.6909710696063849 0.36691900529508087 1.0000 H H50 1.0 0.18370830783244704 0.7496823039255933 0.4067201298489359 1.0000 C C49 1.0 0.3357738071055393 0.4064527682102729 0.49999461054332406 1.0000 C C50 1.0 0.31715574783071826 0.38855593400159055 0.43685184363531904 1.0000 C C51 1.0 0.31726461535594813 0.3884124152312362 0.5631193195952168 1.0000 C C52 1.0 0.2799257478630304 0.3524724638958239 0.43563534790209824 1.0000 H H51 1.0 0.33244079318258773 0.40368524934542666 0.3883041108058145 1.0000 C C53 1.0 0.2800892857591022 0.35226128660653977 0.564318704687143 1.0000 H H52 1.0 0.3326401130135592 0.4034622437096255 0.6116539556987484 1.0000 C C54 1.0 0.2620113529249967 0.3351437791623386 0.49996857008805845 1.0000 H H53 1.0 0.23273144990745825 0.30679773545552574 0.4999362109838559 1.0000 C C55 1.0 0.25961199016685305 0.3320289317493618 0.6331350280925057 1.0000 C C56 1.0 0.26465949629151037 0.27532458050603764 0.6337532519195527 1.0000 C C57 1.0 0.2873203300014866 0.3525245718143019 0.6967148696158448 1.0000 C C58 1.0 0.20467733719975065 0.34633840192522053 0.6395452590629728 1.0000 H H54 1.0 0.24328259718507442 0.2580546002223929 0.5910906480286439 1.0000 H H55 1.0 0.3038181199628273 0.2641426512800751 0.6277051453750303 1.0000 H H56 1.0 0.2507237697130768 0.2601115448615238 0.6835511407819544 1.0000 H H57 1.0 0.2835694550626416 0.39317699648029253 0.7014601524452855 1.0000 H H58 1.0 0.2718336595271897 0.3359711075141972 0.7447107387055663 1.0000 H H59 1.0 0.3272528294898987 0.34343641872892366 0.6951198987341063 1.0000 H H60 1.0 0.18910674150787574 0.3322372557720166 0.6890725529054909 1.0000 H H61 1.0 0.20002293032198443 0.38703349839665385 0.6385824458519805 1.0000 H H62 1.0 0.18257864966922946 0.3307388704028564 0.5963018140531419 1.0000 C C59 1.0 0.2593940558901052 0.3322741829492402 0.3668398297768707 1.0000 C C60 1.0 0.20392301830663317 0.34469782825810485 0.36177728670460296 1.0000 C C61 1.0 0.2856891511648184 0.3543180224001008 0.30309509929484046 1.0000 C C62 1.0 0.26634747888433835 0.2758001134787185 0.36515474281869653 1.0000 H H63 1.0 0.18276807326203645 0.3276843741638474 0.40490106180538127 1.0000 H H64 1.0 0.19783991332049397 0.38517784192545923 0.3639229768902884 1.0000 H H65 1.0 0.18843035857004814 0.3306995420196869 0.3121411810309014 1.0000 H H66 1.0 0.3258599082593568 0.3462941441882521 0.3033325761579369 1.0000 H H67 1.0 0.26999023714797127 0.3380004462882665 0.255068631175244 1.0000 H H68 1.0 0.28080218692670855 0.39492067043643075 0.2996007603823058 1.0000 H H69 1.0 0.25229129308895953 0.2605025481466686 0.3154690705081367 1.0000 H H70 1.0 0.30593855783817175 0.2658929843855293 0.3699890668452213 1.0000 H H71 1.0 0.24614294826418512 0.2574665498332738 0.4080722609374617 1.0000 C C63 1.0 0.593182505789755 0.4066026979226878 0.4992233442552452 1.0000 C C64 1.0 0.6253357902181313 0.3744469152983527 0.4985610793883241 1.0000 C C65 1.0 0.6626002728655318 0.3371869539263776 0.49962593973084507 1.0000 C C66 1.0 0.6807443372276432 0.3191587879459442 0.563955070503012 1.0000 C C67 1.0 0.682103182891761 0.31768921195632827 0.43694292864334566 1.0000 C C68 1.0 0.7171567791991094 0.28275646826581696 0.5655622308570705 1.0000 H H72 1.0 0.6655187001862164 0.3343582106171528 0.6125701851067756 1.0000 C C69 1.0 0.718527006249192 0.2813439007663531 0.4389542774484876 1.0000 H H73 1.0 0.6680373989375231 0.3317609320638572 0.3869381516461937 1.0000 C C70 1.0 0.7363019589636433 0.26359350946791016 0.5030786624470402 1.0000 H H74 1.0 0.7310831872660603 0.2688531556778873 0.6156252970527072 1.0000 H H75 1.0 0.7342309801764864 0.26568912834514546 0.39093588941289653 1.0000 C C71 1.0 0.7750818404491336 0.22488522455949586 0.501503123748676 1.0000 O O1 1.0 0.7928882993349041 0.20731635395322617 0.44828058889805 1.0000 O O2 1.0 0.7896579231370984 0.2100754038642104 0.5665444567671822 1.0000 H H76 1.0 0.815100180880652 0.1848240077115563 0.5568989508046225 1.0000