data_image0 _chemical_formula_structural C3H8C17N4ZnC4HCHCHC4H9C4H9C4FCFCF3C4HCHCHC4H9C4H9C6HCHCH2CO2H _chemical_formula_sum "C63 H55 N4 Zn1 F5 O2" _cell_length_a 27.1831 _cell_length_b 27.1875 _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 0.43897933098333375 0.693017990313185 0.5002132193264602 1.0000 C C2 1.0 0.42281996907476854 0.6420845623898268 0.5001852643999349 1.0000 C C3 1.0 0.37308817109951836 0.6265956504980709 0.5002507348338194 1.0000 H H1 1.0 0.27585912223278974 0.48460674717470376 0.5001251618549981 1.0000 H H2 1.0 0.6529831397910729 0.586086797294623 0.5001081329532238 1.0000 H H3 1.0 0.6543117970831619 0.48526355540564003 0.4999798774561898 1.0000 H H4 1.0 0.5151436722987566 0.7238371196608457 0.5001382690338078 1.0000 H H5 1.0 0.41450908922239027 0.7253320670790607 0.5001819935995725 1.0000 H H6 1.0 0.2744165030900838 0.585263321353925 0.5001204522824964 1.0000 H H7 1.0 0.5143136150475478 0.3453760909307053 0.5001754352336442 1.0000 H H8 1.0 0.4134809981128605 0.34677864706985895 0.5002145167390609 1.0000 C C4 1.0 0.4896423446459227 0.3775719595935406 0.5001343154280268 1.0000 C C5 1.0 0.505702786217037 0.42847216815681577 0.4999917492792267 1.0000 C C6 1.0 0.5558007920884537 0.4438994569384095 0.499804518088184 1.0000 C C7 1.0 0.4389781397293252 0.3782870418935439 0.5001913019897121 1.0000 C C8 1.0 0.4242728084987802 0.4296912851778459 0.5001319164200789 1.0000 C C9 1.0 0.48962152023601513 0.6923590085997964 0.5001748189836249 1.0000 C C10 1.0 0.3748364897342683 0.44590492587647107 0.5001486339993505 1.0000 C C11 1.0 0.6214735200374687 0.5606032827286379 0.500191352463147 1.0000 C C12 1.0 0.5043710859607122 0.640985145095247 0.5001769684611213 1.0000 C C13 1.0 0.5700942746229452 0.5754081004281052 0.5002021366969739 1.0000 C C14 1.0 0.6221284234301447 0.5099496564927718 0.5000530567705774 1.0000 C C15 1.0 0.5712101394297159 0.4939662185441416 0.4999814861289399 1.0000 C C16 1.0 0.5538907209445654 0.624850971745719 0.5002286943143895 1.0000 C C17 1.0 0.30670733995008603 0.5607737727220856 0.5001571598371276 1.0000 C C18 1.0 0.35766290635343156 0.5768887376775964 0.5002260380239564 1.0000 C C19 1.0 0.3073231200166305 0.5101257206852796 0.5001479700970773 1.0000 C C20 1.0 0.3587249552233108 0.4954022371204991 0.5001749052022528 1.0000 N N1 1.0 0.46323693230069396 0.6108564082600878 0.5001386898776203 1.0000 N N2 1.0 0.4655485025474051 0.45981519761063333 0.5000323188209422 1.0000 N N3 1.0 0.5399335923055805 0.5341500076541372 0.5000976925544935 1.0000 N N4 1.0 0.3888699083176716 0.5364868420821014 0.5002317185111084 1.0000 Zn Zn1 1.0 0.46445404160196896 0.5352800074460586 0.50024000845093 1.0000 C C21 1.0 0.5926553696046482 0.6641059906053184 0.5002236922149121 1.0000 C C22 1.0 0.6108966372483773 0.682494237206515 0.5633551401955281 1.0000 C C23 1.0 0.6107233717249149 0.6825753049855335 0.4370402785419135 1.0000 C C24 1.0 0.647287918098819 0.7194792297740782 0.5644700580152525 1.0000 H H9 1.0 0.5959486422483016 0.6671941991772763 0.6120245250278373 1.0000 C C25 1.0 0.6470427103127647 0.7196206102576602 0.4358121675821756 1.0000 H H10 1.0 0.5956946304326639 0.6673247316735729 0.3883944913179013 1.0000 C C26 1.0 0.6644626298061864 0.7374435289069406 0.5001128977169945 1.0000 H H11 1.0 0.6928459796265467 0.7666851332679773 0.5000429111168297 1.0000 C C27 1.0 0.6677105911075795 0.7401350357994758 0.6331908145681381 1.0000 C C28 1.0 0.6525294817381512 0.7948061754647736 0.6401070491640858 1.0000 C C29 1.0 0.6480306011971108 0.7117433668772506 0.696643704017599 1.0000 C C30 1.0 0.7245019752077119 0.7362848747072466 0.6331972674010503 1.0000 H H12 1.0 0.6676168346989632 0.8173367486413212 0.5969365333496945 1.0000 H H13 1.0 0.611769973559835 0.798800388227955 0.6395976594533511 1.0000 H H14 1.0 0.6665990595684455 0.8104816091895639 0.6896219192096026 1.0000 H H15 1.0 0.6576489531935906 0.6719716218248595 0.6941519827592832 1.0000 H H16 1.0 0.6645862585293667 0.7270348201601065 0.7448001874672497 1.0000 H H17 1.0 0.6073466503982875 0.7148851691297372 0.7016844544653328 1.0000 H H18 1.0 0.7396950058353491 0.7503353765070768 0.682981668681174 1.0000 H H19 1.0 0.7366070047882501 0.6974522795801399 0.6266151020069552 1.0000 H H20 1.0 0.741099008464098 0.7583470162766469 0.5906725972797797 1.0000 C C31 1.0 0.6674916786530822 0.7402766928299547 0.3671024625410516 1.0000 C C32 1.0 0.7239556369001717 0.7332183398275889 0.36543043599469693 1.0000 C C33 1.0 0.6453032231400982 0.7141480611774734 0.30338058918964045 1.0000 C C34 1.0 0.6553980809816082 0.7957972253200886 0.3622379631911577 1.0000 H H21 1.0 0.7423331089871479 0.7533207434501547 0.40842136971598697 1.0000 H H22 1.0 0.7338028679432004 0.6936128571529954 0.37010773645773243 1.0000 H H23 1.0 0.7394125442593523 0.7473186884327077 0.31582847316872603 1.0000 H H24 1.0 0.604701319402054 0.7191467171982497 0.3002198099757266 1.0000 H H25 1.0 0.6615031342787874 0.7297317839722075 0.25516815937558124 1.0000 H H26 1.0 0.6532282433898261 0.673970486259017 0.30373088439527807 1.0000 H H27 1.0 0.669487562510369 0.8113503037108235 0.3126552642133007 1.0000 H H28 1.0 0.6149630779761739 0.8021434355643811 0.36439080799344264 1.0000 H H29 1.0 0.6726086868678262 0.816788769332776 0.40537109886015904 1.0000 C C35 1.0 0.3338879809526158 0.6656065196176638 0.5001617812159357 1.0000 C C36 1.0 0.31480414551178243 0.6847955653909514 0.5627081578490254 1.0000 C C37 1.0 0.3147576433893711 0.6847938382525027 0.4376256080973364 1.0000 C C38 1.0 0.2782651434629594 0.7215811203369457 0.5634421656684211 1.0000 F F1 1.0 0.33194765670614124 0.667942536522737 0.6242474721791206 1.0000 C C39 1.0 0.2782026461623828 0.7215954697806739 0.4369062035523424 1.0000 F F2 1.0 0.3318775058814589 0.6679788825947827 0.3760568028879961 1.0000 C C40 1.0 0.26000127961226427 0.7398684404593667 0.5001941409775692 1.0000 F F3 1.0 0.26040430765016126 0.7395852708585678 0.6237698430099493 1.0000 F F4 1.0 0.2603774228791029 0.7395889046069031 0.3765245902982099 1.0000 F F5 1.0 0.2249358509759879 0.7749564217574832 0.5004410976772368 1.0000 C C41 1.0 0.3356458174683967 0.4070957153895057 0.500132138595051 1.0000 C C42 1.0 0.3171798025863675 0.38900735220463123 0.4369863906823374 1.0000 C C43 1.0 0.3172629900581072 0.3888723427704616 0.5632534899027358 1.0000 C C44 1.0 0.2800827254940058 0.35276747055239815 0.4357986351176595 1.0000 H H30 1.0 0.3324008310286564 0.4040871440550287 0.3883576391007618 1.0000 C C45 1.0 0.28022457680548796 0.35255535296102936 0.5644372170194213 1.0000 H H31 1.0 0.3325628642414376 0.4038410820735903 0.6119074821209217 1.0000 C C46 1.0 0.2621901374763644 0.3353844132778548 0.5001028817577782 1.0000 H H32 1.0 0.23301642844775142 0.3069151616036614 0.5000592726639159 1.0000 C C47 1.0 0.25969989724921794 0.33212416406041256 0.6332315708704178 1.0000 C C48 1.0 0.2646953229949197 0.27541764367564603 0.6337610500602314 1.0000 C C49 1.0 0.28742679133939475 0.3525753909086502 0.6967635685918282 1.0000 C C50 1.0 0.204757109157774 0.3463976786130391 0.6395839110667271 1.0000 H H33 1.0 0.24328578452719968 0.2581905923719419 0.591084068954653 1.0000 H H34 1.0 0.30384403573857716 0.2641950255595322 0.6277182001410029 1.0000 H H35 1.0 0.250722290875023 0.2601029099438085 0.6835086742706058 1.0000 H H36 1.0 0.2836820709026387 0.3932294559192838 0.7012341599672622 1.0000 H H37 1.0 0.2720404489185264 0.3361491575215516 0.7449495767403099 1.0000 H H38 1.0 0.32735860363154234 0.34351436181883443 0.694899791471953 1.0000 H H39 1.0 0.1890708090783037 0.33231726470663786 0.689072913708797 1.0000 H H40 1.0 0.2000975867800654 0.38708737246353075 0.6385875352461606 1.0000 H H41 1.0 0.1826959097744573 0.33075202106673757 0.5963229269845975 1.0000 C C51 1.0 0.25950222671651263 0.3324021410969799 0.36703067188770044 1.0000 C C52 1.0 0.2040285724036269 0.3447756786150735 0.36205724088608116 1.0000 C C53 1.0 0.2858048031559576 0.3544524249523125 0.30334892452496637 1.0000 C C54 1.0 0.26640593188064526 0.2759334043610423 0.36538245001438696 1.0000 H H42 1.0 0.18291014331297512 0.32773941801685913 0.4052084678915403 1.0000 H H43 1.0 0.19792590292733858 0.3852448909119739 0.36416710901280175 1.0000 H H44 1.0 0.18843212999779413 0.33075323405933793 0.31247057060968575 1.0000 H H45 1.0 0.3259607266247706 0.3463905575133897 0.30379211693595076 1.0000 H H46 1.0 0.2702132552472405 0.3382772605003276 0.2551245174867271 1.0000 H H47 1.0 0.2809498928728431 0.3950627335329659 0.3001305914546384 1.0000 H H48 1.0 0.252323972443797 0.2605346212924147 0.31573407892085764 1.0000 H H49 1.0 0.305975807300522 0.2659445700916206 0.37017662328688183 1.0000 H H50 1.0 0.2461623701778794 0.2576078904823277 0.40828028132454836 1.0000 C C55 1.0 0.5931072260718775 0.4066462339557239 0.4994220005221513 1.0000 C C56 1.0 0.6252615176102976 0.37446581890438135 0.49908814344486335 1.0000 C C57 1.0 0.6625514211438072 0.3371794695296803 0.500209012628275 1.0000 C C58 1.0 0.6807754839472183 0.3191103789082557 0.5644284495026466 1.0000 C C59 1.0 0.6820308771229797 0.317726704855653 0.4374822998016724 1.0000 C C60 1.0 0.7172226363149298 0.2827142766454028 0.5659144462206503 1.0000 H H51 1.0 0.6656270327116055 0.3342453668559495 0.6130841669829671 1.0000 C C61 1.0 0.7184729861189971 0.2813860965878039 0.4391954976079458 1.0000 H H52 1.0 0.6679881872032885 0.3318191604015816 0.38753508652016555 1.0000 C C62 1.0 0.736293954943121 0.26361186156546107 0.5033009116022118 1.0000 H H53 1.0 0.731297426877601 0.26869091348708674 0.6158711971425863 1.0000 H H54 1.0 0.7341621607308382 0.26577497702028796 0.3910760789063496 1.0000 C C63 1.0 0.7751334690685917 0.22482789787883653 0.5016571722377482 1.0000 O O1 1.0 0.7928806684937785 0.20713680524640776 0.44845945592772296 1.0000 O O2 1.0 0.789785600179786 0.21015560733899044 0.5667403596681183 1.0000 H H55 1.0 0.8151867953736572 0.18481318124194185 0.5573826729677682 1.0000