data_image0 _chemical_formula_structural C3H8C17N4ZnC4OCOCH3C2H6C4HCHCH3C4OCOCH3C2H6C6HCHCH2CO2H _chemical_formula_sum "C51 H36 N4 Zn1 O6" _cell_length_a 26.1281 _cell_length_b 26.1259 _cell_length_c 16.954439999999998 _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 0.41731924630765865 0.7199528055037184 0.5131739034206741 1.0000 C C2 1.0 0.4011093101898408 0.6667878052909326 0.5110607408742202 1.0000 C C3 1.0 0.3493963385561364 0.6506093047584053 0.5112987098911104 1.0000 H H1 1.0 0.24708665894824577 0.5038540099524188 0.5164572610388225 1.0000 H H2 1.0 0.6405112021692633 0.60883457580321 0.5172252643860455 1.0000 H H3 1.0 0.6405046081721756 0.5038691672230647 0.5146253820763257 1.0000 H H4 1.0 0.49618070037482365 0.7528588796400656 0.5165348000922558 1.0000 H H5 1.0 0.3914494466705565 0.7532690531480546 0.5137955278985673 1.0000 H H6 1.0 0.24672418349114786 0.608591106970155 0.5136938877721255 1.0000 H H7 1.0 0.49607682099001943 0.3594638536893657 0.5146582530467588 1.0000 H H8 1.0 0.39109167148016666 0.3594860687679814 0.5173425599361523 1.0000 C C4 1.0 0.46987226752137295 0.3925285561551395 0.513819140333094 1.0000 C C5 1.0 0.48589254744907584 0.4456722873642703 0.5112897457781078 1.0000 C C6 1.0 0.5379167316554743 0.4620426964719171 0.511468222604535 1.0000 C C7 1.0 0.4171806384270511 0.3926115814321215 0.5152086509554382 1.0000 C C8 1.0 0.4011028417688603 0.44584844587989675 0.5131396920059279 1.0000 C C9 1.0 0.47002693464098144 0.7197916667806368 0.5143851041037459 1.0000 C C10 1.0 0.349528627154065 0.4621308935289445 0.5158208981264677 1.0000 C C11 1.0 0.6073719850777369 0.5827655402259831 0.5151261743650059 1.0000 C C12 1.0 0.48605861265411016 0.6665901845668353 0.512591865159083 1.0000 C C13 1.0 0.5541431123055983 0.5988582553854465 0.5130880806872979 1.0000 C C14 1.0 0.6074406700174472 0.5300717352534484 0.5137621757401649 1.0000 C C15 1.0 0.5542947760222685 0.514064963939099 0.5112676417714108 1.0000 C C16 1.0 0.5378612715543549 0.650429072451986 0.5157755883434313 1.0000 C C17 1.0 0.28002566194627687 0.5827001332543992 0.5131469000970909 1.0000 C C18 1.0 0.33319298243690804 0.5988977258074011 0.5110839119898032 1.0000 C C19 1.0 0.2801703447878182 0.5299877086322798 0.5143845954823629 1.0000 C C20 1.0 0.33336538824360984 0.5139395321616457 0.5126504114390601 1.0000 N N1 1.0 0.44357311305094765 0.634726480406843 0.5102787799805119 1.0000 N N2 1.0 0.44373138357221337 0.47778735331044847 0.5104575083532265 1.0000 N N3 1.0 0.5221931978990934 0.5562404124199991 0.5104412315154877 1.0000 N N4 1.0 0.3652348687978335 0.5564295988182678 0.5103527286687165 1.0000 Zn Zn1 1.0 0.4436977028057663 0.5562720187839971 0.5090518762976334 1.0000 C C21 1.0 0.5782564714210081 0.6914055393786767 0.5217874443269305 1.0000 C C22 1.0 0.5980229099171185 0.7117283455771517 0.5933791302865815 1.0000 C C23 1.0 0.5974303737072514 0.7118335967338426 0.4492364955922875 1.0000 C C24 1.0 0.6357509697688796 0.7509400621226616 0.5912366009139793 1.0000 O O1 1.0 0.585397447508505 0.698254378383069 0.6695465119323797 1.0000 C C25 1.0 0.63476624764259 0.7506499861820555 0.44726802744098726 1.0000 O O2 1.0 0.5761211970150307 0.690334858018451 0.38249436822557875 1.0000 C C26 1.0 0.653633975335392 0.769832540862393 0.5193427338546744 1.0000 H H9 1.0 0.6502690043926784 0.7657004775784947 0.6481109898254069 1.0000 H H10 1.0 0.6490861584513663 0.7658344751199421 0.3906930790030241 1.0000 H H11 1.0 0.683045708847863 0.8003356126040285 0.518759131313511 1.0000 C C27 1.0 0.5464565970705332 0.6614209930614805 0.6879914591046912 1.0000 C C28 1.0 0.5934928573978193 0.7098713497421734 0.30832249982691795 1.0000 H H12 1.0 0.54486719907286 0.6609399276322884 0.7535200055447941 1.0000 H H13 1.0 0.5562679037050838 0.622401797719398 0.6662304760454235 1.0000 H H14 1.0 0.5084039186613994 0.6728521198917696 0.6642793304466259 1.0000 H H15 1.0 0.5717338066104184 0.6885865855118511 0.26258126080624294 1.0000 H H16 1.0 0.6353594477414399 0.7032168105790585 0.299443291769231 1.0000 H H17 1.0 0.5855180280897951 0.7517114344981959 0.3021963090036811 1.0000 C C29 1.0 0.3086652946111615 0.6913308807886873 0.513230772596145 1.0000 C C30 1.0 0.28977214835054943 0.7101006857302123 0.5858789282130504 1.0000 C C31 1.0 0.28853527862310147 0.7114697881734738 0.4422700545564524 1.0000 C C32 1.0 0.2515859123852236 0.7480727086138952 0.5874091136445632 1.0000 H H18 1.0 0.30529903050356944 0.694562336553391 0.641747832955735 1.0000 C C33 1.0 0.25036868221390196 0.7494890398223423 0.4437878049917263 1.0000 H H19 1.0 0.3032244621284782 0.6968910940763211 0.38527613693228807 1.0000 C C34 1.0 0.2317996535969317 0.7678507385509962 0.5164180073450411 1.0000 H H20 1.0 0.23705300554404596 0.7623271782254797 0.6446577869881145 1.0000 H H21 1.0 0.23490315146543445 0.7649221005363291 0.3877954354206486 1.0000 H H22 1.0 0.20174267870360038 0.7976919496456781 0.5177552539359945 1.0000 C C35 1.0 0.3085452386430617 0.4217236710878199 0.5217799226071794 1.0000 C C36 1.0 0.28812081787052335 0.4025525435628893 0.44920974948054776 1.0000 C C37 1.0 0.2881968543994495 0.4019429601576963 0.5933596973261788 1.0000 C C38 1.0 0.2492939228805472 0.36522678704134043 0.4472058298656782 1.0000 O O3 1.0 0.3096394052929362 0.4238711749379977 0.3824834649152353 1.0000 C C39 1.0 0.2489945837530081 0.3642087799062613 0.5911697123708105 1.0000 O O4 1.0 0.30160417964619235 0.414570200311392 0.6695656491104283 1.0000 C C40 1.0 0.2301023837313446 0.3463411994982741 0.5192649395663209 1.0000 H H23 1.0 0.23409286517886974 0.35093652850790197 0.3906231280418161 1.0000 H H24 1.0 0.23423286442630545 0.3496828868117996 0.6480340044782525 1.0000 H H25 1.0 0.19958937726717466 0.3169428673128864 0.518663124887985 1.0000 C C41 1.0 0.33847560888556316 0.45347304110505815 0.6880482124104682 1.0000 C C42 1.0 0.2901272667668982 0.4065238667614788 0.30829695471549223 1.0000 H H26 1.0 0.311411765655143 0.4283001494051951 0.2625730545425413 1.0000 H H27 1.0 0.24829454322827607 0.41450207827251767 0.30213924886130306 1.0000 H H28 1.0 0.2967864850288958 0.3646599158850864 0.29937422311048206 1.0000 H H29 1.0 0.3388826937557848 0.455115139147763 0.7535743743275501 1.0000 H H30 1.0 0.3271642572165471 0.49154197472378175 0.6642225117611849 1.0000 H H31 1.0 0.37749975835083177 0.44356258801159487 0.6664120981131336 1.0000 C C43 1.0 0.5766948807183925 0.4232864065717637 0.5131748004205641 1.0000 C C44 1.0 0.6102009326893458 0.3898817632164064 0.5145662301080445 1.0000 C C45 1.0 0.648976842317887 0.3510821704465308 0.5154885812455845 1.0000 C C46 1.0 0.6682003273771548 0.33181726980111537 0.5881607324785475 1.0000 C C47 1.0 0.6688678321206876 0.3311419368138402 0.443579274784524 1.0000 C C48 1.0 0.7060561154384825 0.2938683559510131 0.5888241072253441 1.0000 H H32 1.0 0.6528117643719462 0.34725372154024187 0.644105696147651 1.0000 C C49 1.0 0.7066146341394475 0.29319980086333264 0.44459108446391754 1.0000 H H33 1.0 0.6539816167728582 0.34610186218310446 0.38704696571820746 1.0000 C C50 1.0 0.7255175353649804 0.27422125898230904 0.5170976267354797 1.0000 H H34 1.0 0.7209441584731175 0.27890812385178676 0.6453334618824488 1.0000 H H35 1.0 0.722425550693413 0.2771976693653472 0.3892540981666114 1.0000 C C51 1.0 0.7655325632554717 0.23343977385878614 0.5144275959654057 1.0000 O O5 1.0 0.7830409678787688 0.21445433182509727 0.45358132439847576 1.0000 O O6 1.0 0.781445969026064 0.2186143250569322 0.5884146497924655 1.0000 H H36 1.0 0.8074921187654502 0.19192546402985844 0.5775446494699891 1.0000