data_image0 _chemical_formula_structural C3H8C17N4ZnC4HCHCO3C3H9NC4HCHCH2C4HCHCH2CH3CH3C4HCHCO3C3H9C6HCHCH2CO2H _chemical_formula_sum "C61 H49 N5 Zn1 O8" _cell_length_a 27.20348 _cell_length_b 27.2708 _cell_length_c 20.9482 _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 0.453080815771577 0.6949420397292472 0.4990195486910204 1.0000 C C2 1.0 0.43499628224773557 0.6448103753589804 0.49997562653026106 1.0000 C C3 1.0 0.3846919737270076 0.6317211547916312 0.5048292096489504 1.0000 H H1 1.0 0.27963200983597264 0.49617047510175594 0.5156471783034755 1.0000 H H2 1.0 0.6621018015886432 0.579543702686891 0.49653149722786344 1.0000 H H3 1.0 0.6578997761530192 0.4786619742700841 0.49668295015883107 1.0000 H H4 1.0 0.5302018160234568 0.7227349495393431 0.49681212679439973 1.0000 H H5 1.0 0.43013366906128864 0.7281725663294766 0.5001873224627791 1.0000 H H6 1.0 0.2844328984130798 0.5968162568867544 0.5158789778066155 1.0000 H H7 1.0 0.5123264131005156 0.3470212244067024 0.49732862602970923 1.0000 H H8 1.0 0.4117268365343768 0.35193820437302903 0.5013043707183628 1.0000 C C4 1.0 0.4888174096385411 0.3798909935076358 0.4986074047651833 1.0000 C C5 1.0 0.5067175982711624 0.42995828077832215 0.4987359413414595 1.0000 C C6 1.0 0.5573679638434142 0.4431688439850627 0.4977994678553102 1.0000 C C7 1.0 0.4382908680824851 0.382403605098928 0.5003802087410866 1.0000 C C8 1.0 0.4253795020354796 0.4340831621629044 0.5018403944445821 1.0000 C C9 1.0 0.5035783174017514 0.6923203484212245 0.497247984458233 1.0000 C C10 1.0 0.37650054372411595 0.45179834189624773 0.5052286296566252 1.0000 C C11 1.0 0.6294343165503599 0.5556421819704196 0.4973333282889109 1.0000 C C12 1.0 0.5164363776928006 0.6406627313520734 0.49722877184290454 1.0000 C C13 1.0 0.5790515921424948 0.5731371889498775 0.4981557968598186 1.0000 C C14 1.0 0.6273035933293145 0.5051512031453264 0.49744960928409654 1.0000 C C15 1.0 0.5755579284061687 0.49214780969986494 0.4984343552357837 1.0000 C C16 1.0 0.5654490518533322 0.6230669330049973 0.49713431490848453 1.0000 C C17 1.0 0.31484246988940606 0.5701918999945023 0.5134689086996685 1.0000 C C18 1.0 0.3665076043870542 0.5831259727883056 0.5093244073620816 1.0000 C C19 1.0 0.3125339303384569 0.519677363844536 0.5131600221553636 1.0000 C C20 1.0 0.36280464311534544 0.5018193914743673 0.5089992217527977 1.0000 N N1 1.0 0.47412020144743855 0.6121468018781834 0.49862551953395434 1.0000 N N2 1.0 0.46772197018812595 0.4625747862215231 0.5006747674283739 1.0000 N N3 1.0 0.5465700863745869 0.5337521174855339 0.4992401699559344 1.0000 N N4 1.0 0.3952801941426746 0.5410836577952355 0.5075889100970169 1.0000 Zn Zn1 1.0 0.4708952777882731 0.5375311496719006 0.5017289411395697 1.0000 C C21 1.0 0.6048235651095727 0.6617577371202935 0.49640412327073385 1.0000 C C22 1.0 0.6215728486129181 0.6822097436671893 0.5538447516293372 1.0000 C C23 1.0 0.621734875362705 0.6809286900028088 0.4377185081597104 1.0000 C C24 1.0 0.6536488582285571 0.7231144932174504 0.553964622804103 1.0000 H H9 1.0 0.6089910086775409 0.6678738270344854 0.6003844786270481 1.0000 C C25 1.0 0.6529456522114547 0.7221152706759472 0.4370803738924788 1.0000 H H10 1.0 0.6080892580087857 0.6649103502353712 0.39272444529059775 1.0000 C C26 1.0 0.6689116914846485 0.7443845724542207 0.4952317505773704 1.0000 O O1 1.0 0.6643069932650557 0.741181549546578 0.6138239922491253 1.0000 O O2 1.0 0.6680423453267058 0.7453769421743258 0.38191466776387867 1.0000 O O3 1.0 0.6939248315083832 0.7887181093118131 0.49598047694241465 1.0000 C C27 1.0 0.7403073711905703 0.7907847896534856 0.4626238378252059 1.0000 C C28 1.0 0.6491643445318369 0.7265022660883066 0.323175871836465 1.0000 C C29 1.0 0.7105437383519572 0.7652280552480529 0.6251280918776935 1.0000 H H11 1.0 0.7163813156272577 0.762921113014302 0.6776411408676316 1.0000 H H12 1.0 0.7099358682418162 0.8043139424856075 0.6098931328865311 1.0000 H H13 1.0 0.7413922456603326 0.7460419995523891 0.6004624074860516 1.0000 H H14 1.0 0.7589446539667327 0.8244366736390666 0.4803776606453388 1.0000 H H15 1.0 0.7351361736854839 0.7932059212720665 0.4099681096275607 1.0000 H H16 1.0 0.7636145882371518 0.7581613457983215 0.47381824758067687 1.0000 H H17 1.0 0.6637579093529133 0.7508894281593987 0.2851870636445129 1.0000 H H18 1.0 0.6081194969549827 0.7272429204259411 0.32207505740617154 1.0000 H H19 1.0 0.6619063568653053 0.6881794220164724 0.31422310321009905 1.0000 N N5 1.0 0.3495394129135097 0.6715979188809733 0.5049357876161773 1.0000 C C30 1.0 0.3432514773284694 0.6959475583594664 0.44477918398879784 1.0000 C C31 1.0 0.3452107173559161 0.7476542609058491 0.43810569585723697 1.0000 C C32 1.0 0.33721512788956154 0.6675305242010274 0.38869362082018283 1.0000 C C33 1.0 0.3419091580612847 0.7697065373076034 0.37770293047192965 1.0000 H H20 1.0 0.3500867189042531 0.7710121090275529 0.4807834863355921 1.0000 C C34 1.0 0.3341982916844458 0.6901171457628028 0.3285323934845032 1.0000 H H21 1.0 0.33509209336879664 0.627088383921088 0.39228165975178725 1.0000 C C35 1.0 0.336665520675121 0.741596849881989 0.32140683479421533 1.0000 H H22 1.0 0.3444109312707571 0.8102280225061094 0.37418866706097453 1.0000 H H23 1.0 0.329511562830128 0.666788290529016 0.2855735324897463 1.0000 C C36 1.0 0.33844454719311823 0.6947518669095901 0.5640643053541224 1.0000 C C37 1.0 0.2994503448606557 0.7290982810149979 0.5697614980931545 1.0000 C C38 1.0 0.3655239389288324 0.6834767910385806 0.6200290182936735 1.0000 C C39 1.0 0.2905591282571384 0.7533419967918362 0.6277874965121553 1.0000 H H24 1.0 0.2763257735089262 0.7376489343793756 0.5278173466828451 1.0000 C C40 1.0 0.35566588842071634 0.7076079549141637 0.6778675781339144 1.0000 H H25 1.0 0.39510370576688214 0.655764157782148 0.617979825739184 1.0000 C C41 1.0 0.3187121198872847 0.743741987295817 0.6832096427735687 1.0000 H H26 1.0 0.26037901277345454 0.7806594076654008 0.6298258402344546 1.0000 H H27 1.0 0.37826206233162496 0.6984032288601579 0.7202650117523474 1.0000 C C42 1.0 0.332766680936762 0.7656751137830818 0.2565000505853781 1.0000 H H28 1.0 0.3491044433595567 0.7423687831348502 0.21832981124945436 1.0000 H H29 1.0 0.29368584770974204 0.7726306801069304 0.24295121037980286 1.0000 H H30 1.0 0.3518037221162864 0.8018178094457384 0.25570418793816724 1.0000 C C43 1.0 0.31043785959167813 0.7714919829505755 0.7449011104616194 1.0000 H H31 1.0 0.3341089374342357 0.804884975533874 0.7477493100623921 1.0000 H H32 1.0 0.27168329737840863 0.7841321976823701 0.7495054393882178 1.0000 H H33 1.0 0.31915166840187026 0.7484787700046074 0.7873760388879949 1.0000 C C44 1.0 0.3371045418671532 0.413164721400225 0.5038362228838105 1.0000 C C45 1.0 0.32088130682826566 0.3948495155196614 0.44431436420592313 1.0000 C C46 1.0 0.3194599761104442 0.3922494019152198 0.5605090565801318 1.0000 C C47 1.0 0.2890847298828694 0.3541800278444044 0.44212332124386666 1.0000 H H34 1.0 0.3351056494303329 0.4114701106486319 0.40000349246868083 1.0000 C C48 1.0 0.2867196170703324 0.35191510546135035 0.5589138163420444 1.0000 H H35 1.0 0.33146847182898626 0.40604024477699774 0.6076079647941026 1.0000 C C49 1.0 0.2724192528709313 0.33139757901984535 0.4994708995301994 1.0000 O O4 1.0 0.27341838829677023 0.3321390311517345 0.3864452948396042 1.0000 O O5 1.0 0.2737578107573201 0.3338284492233999 0.6179182659787397 1.0000 O O6 1.0 0.246287610526482 0.2878045905854337 0.49809179249888114 1.0000 C C50 1.0 0.22638872789452227 0.3112236565772982 0.6253061633272966 1.0000 C C51 1.0 0.19884353087191872 0.2894174721149814 0.4672685326667162 1.0000 C C52 1.0 0.2907810686579104 0.3533438938553801 0.32815351776833146 1.0000 H H36 1.0 0.21797821920514934 0.31330799494294626 0.677182878363578 1.0000 H H37 1.0 0.22652153363444358 0.27226687285205087 0.6095403377369546 1.0000 H H38 1.0 0.19763836549979033 0.3316696771246025 0.5982770869492621 1.0000 H H39 1.0 0.17612771256031165 0.2603349448246236 0.4900344124522307 1.0000 H H40 1.0 0.2018952041124898 0.282234055851809 0.41513846949211536 1.0000 H H41 1.0 0.18084101702702932 0.32574096752182746 0.4746643049762285 1.0000 H H42 1.0 0.27546618598271105 0.3302453293665904 0.28927087550886793 1.0000 H H43 1.0 0.33177829410239235 0.3528815435595977 0.3250879496373716 1.0000 H H44 1.0 0.27773265713844025 0.3919479802289647 0.32224540753043945 1.0000 C C53 1.0 0.5927342177844138 0.4043480227205066 0.49661782222005013 1.0000 C C54 1.0 0.6232771693960132 0.3708243070634806 0.49580646391810895 1.0000 C C55 1.0 0.6594853132550211 0.3327694106799785 0.49772553881183784 1.0000 C C56 1.0 0.6759740629655081 0.3142530018770016 0.5575375383586086 1.0000 C C57 1.0 0.6798877654964098 0.31312133189507335 0.4406353975733245 1.0000 C C58 1.0 0.7124622805050285 0.27809963523854153 0.5602869321675586 1.0000 H H45 1.0 0.6597804933664964 0.32918738826456434 0.6018638192613643 1.0000 C C59 1.0 0.7160797451027139 0.2767245342291861 0.4436300610975361 1.0000 H H46 1.0 0.6668742935630975 0.32718103548975425 0.39407576934553806 1.0000 C C60 1.0 0.7329351552926588 0.259231062342717 0.5032948117815133 1.0000 H H47 1.0 0.7254303059536588 0.2642072039358623 0.606932637703071 1.0000 H H48 1.0 0.7328382939365573 0.26112820861622804 0.39997305606295847 1.0000 C C61 1.0 0.7727308456573954 0.22157715732513927 0.5031165265777414 1.0000 O O7 1.0 0.7913889502407996 0.20373838713459022 0.4547494221456185 1.0000 O O8 1.0 0.7872628134896804 0.2084602761430512 0.5637232117162928 1.0000 H H49 1.0 0.8134713024081401 0.18387987670791428 0.5561328789259663 1.0000