data_image0 _chemical_formula_structural C3H8C17N4ZnC4FCFCF3C4HCHCHC4H9C4H9C4FCFCF3C6HCHCH2CO2H _chemical_formula_sum "C55 H34 N4 Zn1 F10 O2" _cell_length_a 27.149700000000003 _cell_length_b 27.1465 _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 0.43845782620421936 0.6934913851580418 0.4999787018353218 1.0000 C C2 1.0 0.423173516357504 0.6422072706953236 0.4999653979422727 1.0000 C C3 1.0 0.37341901387831444 0.626553001260665 0.499943083957255 1.0000 H H1 1.0 0.27395429838954394 0.48617817551052844 0.5000055980204773 1.0000 H H2 1.0 0.6535447334993084 0.5867099853550789 0.5000178509252713 1.0000 H H3 1.0 0.6538760732068639 0.4858705226928613 0.49993235948053544 1.0000 H H4 1.0 0.5137711764167254 0.7260405471540775 0.5000024412449315 1.0000 H H5 1.0 0.4129792774675467 0.7250653074915561 0.4999838651538407 1.0000 H H6 1.0 0.2749114923411257 0.5869796986180325 0.4999785740969529 1.0000 H H7 1.0 0.5140749554712009 0.34606030226229995 0.4999298157340606 1.0000 H H8 1.0 0.4132380975433122 0.34640654403345195 0.5000210460191824 1.0000 C C4 1.0 0.48909774079921614 0.37806388380736045 0.4998911836194824 1.0000 C C5 1.0 0.504703088125409 0.4292398523899456 0.4997640383795667 1.0000 C C6 1.0 0.5548644456803085 0.44508157055730374 0.4996009079136533 1.0000 C C7 1.0 0.438367069206705 0.3782902565163319 0.5000053517909374 1.0000 C C8 1.0 0.423102885160446 0.42957472542859126 0.5000216579189322 1.0000 C C9 1.0 0.4891780542621593 0.6937422441335589 0.4999883255571495 1.0000 C C10 1.0 0.3734993180009106 0.44549632940937556 0.5000086326931988 1.0000 C C11 1.0 0.6216603382962925 0.5615887357922075 0.5000012915762279 1.0000 C C12 1.0 0.5048227991933067 0.6424923723328745 0.49998812820148464 1.0000 C C13 1.0 0.5703851566158448 0.5768627521454177 0.5000160343929808 1.0000 C C14 1.0 0.6218781813997333 0.5108535576824802 0.4998871570486312 1.0000 C C15 1.0 0.5707054087742089 0.4952498236033432 0.4997499201695918 1.0000 C C16 1.0 0.5544720341192204 0.6264754382049372 0.5000194217661156 1.0000 C C17 1.0 0.30649057684284153 0.5615094726879484 0.4999773187279306 1.0000 C C18 1.0 0.35776886725800877 0.5767981211838616 0.49996694347315807 1.0000 C C19 1.0 0.30624433737890755 0.5107857108210276 0.49998972884801746 1.0000 C C20 1.0 0.35749084949360505 0.495148720560173 0.49999117545684335 1.0000 N N1 1.0 0.4641574672607769 0.611622135702209 0.49997739351357096 1.0000 N N2 1.0 0.4641498654506622 0.4601827615064289 0.49994914690246156 1.0000 N N3 1.0 0.5397763688035878 0.5358122960747098 0.4999365181955555 1.0000 N N4 1.0 0.3883582449776214 0.5358149513633091 0.4999828644946952 1.0000 Zn Zn1 1.0 0.4640892595333216 0.5358795156289111 0.49996836061012245 1.0000 C C21 1.0 0.593468569915698 0.6656683703755278 0.50000949623828 1.0000 C C22 1.0 0.612436687755502 0.6847987043159076 0.5626084096116406 1.0000 C C23 1.0 0.6124239479502056 0.6848156834383725 0.4374118999993681 1.0000 C C24 1.0 0.6490610673589858 0.7215600680006473 0.5633397694829311 1.0000 F F1 1.0 0.5954111462311038 0.6677310802176509 0.624013879044161 1.0000 C C25 1.0 0.6490503944770372 0.7215764868132305 0.43668887698118086 1.0000 F F2 1.0 0.5954051677641469 0.6677368986980059 0.37600870798823555 1.0000 C C26 1.0 0.6672493105909382 0.7398680725987545 0.5000167645668556 1.0000 F F3 1.0 0.7022749124508598 0.7750381358257298 0.5000403361980692 1.0000 F F4 1.0 0.6670276465564047 0.7394798528197524 0.6236732961064098 1.0000 F F5 1.0 0.6670211760018069 0.7394862614391192 0.3763510158338642 1.0000 C C27 1.0 0.33424194582452493 0.6657339333411206 0.49997321892062774 1.0000 C C28 1.0 0.3158391065237986 0.684128087697278 0.5631501350170617 1.0000 C C29 1.0 0.31584882494192185 0.6841544984495039 0.4368114921492498 1.0000 C C30 1.0 0.27908420158222613 0.7209097283448317 0.5643785001179092 1.0000 H H9 1.0 0.33094449612757937 0.6690233711348867 0.6118688241078046 1.0000 C C31 1.0 0.27907150301305295 0.7209135089811703 0.4355966759812846 1.0000 H H10 1.0 0.33095770276305064 0.6690553338744722 0.38809149093581696 1.0000 C C32 1.0 0.2614410014927048 0.7385430614975899 0.49998977868499456 1.0000 H H11 1.0 0.23258687356380017 0.7674039295587171 0.4999896761339532 1.0000 C C33 1.0 0.2584927994702876 0.7414691568383311 0.6332759456219929 1.0000 C C34 1.0 0.20237342832948593 0.7315207604277384 0.6367398530842134 1.0000 C C35 1.0 0.28296809039479454 0.7174441306628614 0.697072381784925 1.0000 C C36 1.0 0.26785535084193757 0.7976893405687683 0.636532015746087 1.0000 H H12 1.0 0.18245009160178244 0.7499610551093663 0.5936058033288123 1.0000 H H13 1.0 0.19456730614364318 0.6913256209057683 0.6335946280711982 1.0000 H H14 1.0 0.18672705529553027 0.7456138205924676 0.6862636813773152 1.0000 H H15 1.0 0.32342819977187465 0.7241124284925519 0.6983918471534178 1.0000 H H16 1.0 0.267104993385695 0.7333779473309349 0.7452799530525198 1.0000 H H17 1.0 0.27663577041373755 0.6769364176123477 0.6987829857501368 1.0000 H H18 1.0 0.25362696308601634 0.8132282743235191 0.6860513827505685 1.0000 H H19 1.0 0.3079440588157866 0.8059373091240057 0.6331906247144022 1.0000 H H20 1.0 0.24907933340232413 0.8173368819711139 0.5934252501512934 1.0000 C C37 1.0 0.25850478619077927 0.7415138915730327 0.3667118627370568 1.0000 C C38 1.0 0.26831458419848403 0.7976614371813746 0.3633168513591559 1.0000 C C39 1.0 0.28262028076160983 0.717119944881149 0.3029172809417306 1.0000 C C40 1.0 0.2023095883930884 0.7320586352448621 0.3634069934253929 1.0000 H H21 1.0 0.24981568482619484 0.817522219528622 0.40646098404462055 1.0000 H H22 1.0 0.3084887166279385 0.8055498557316383 0.3664902887348246 1.0000 H H23 1.0 0.25421628143113256 0.8133015900825756 0.3137919971714083 1.0000 H H24 1.0 0.2760083639693858 0.6766503529011819 0.3015459926745909 1.0000 H H25 1.0 0.26670826978463236 0.7329900210697685 0.25470507869707665 1.0000 H H26 1.0 0.32311922506594964 0.7235048054195747 0.3013082938998249 1.0000 H H27 1.0 0.18677753881367856 0.7462886983182898 0.31388336665523353 1.0000 H H28 1.0 0.19412401748608143 0.6919486930552875 0.3667231168122471 1.0000 H H29 1.0 0.18262570290732127 0.7507998703114083 0.40650751790278833 1.0000 C C41 1.0 0.3343127867118737 0.40650833063828046 0.4999797193896823 1.0000 C C42 1.0 0.3151952572767342 0.3875496301121521 0.4373668490960759 1.0000 C C43 1.0 0.31516015440665274 0.38756010572555627 0.5625702033034087 1.0000 C C44 1.0 0.27843767324698154 0.35092735404957204 0.4366249466799712 1.0000 F F6 1.0 0.33227146389527884 0.4045884906054162 0.3759779832960013 1.0000 C C45 1.0 0.27839809097281626 0.3509373697020921 0.5632816921420322 1.0000 F F7 1.0 0.33224009078278693 0.40457457435719196 0.6239804790658349 1.0000 C C46 1.0 0.2601271030161938 0.3327332901728811 0.4999390870791144 1.0000 F F8 1.0 0.2249665980659429 0.2977023506184202 0.49985496351178993 1.0000 F F9 1.0 0.2604921720448793 0.332968999693827 0.6236173046960278 1.0000 F F10 1.0 0.2605206182585636 0.3329642904851595 0.3762891725118871 1.0000 C C47 1.0 0.5922095287425159 0.40774309523604096 0.4994057772737172 1.0000 C C48 1.0 0.6244154339278152 0.37553746727723897 0.49885973617779783 1.0000 C C49 1.0 0.66178402207538 0.33817914988825054 0.49986565517352166 1.0000 C C50 1.0 0.6799196487520005 0.32006285480167795 0.5641098440668918 1.0000 C C51 1.0 0.681297874511786 0.31867220896328796 0.43722798365435633 1.0000 C C52 1.0 0.7163918494330439 0.28359752729041515 0.5658324339110056 1.0000 H H30 1.0 0.6646951949086503 0.33528742063157835 0.6126900651278593 1.0000 C C53 1.0 0.7177534643158268 0.2822369806020582 0.4392479097530773 1.0000 H H31 1.0 0.6672927741870207 0.3326889057732471 0.38719472095811003 1.0000 C C54 1.0 0.7355427373920975 0.2644595273240316 0.5033216386802817 1.0000 H H32 1.0 0.7303940169399729 0.2695931480644375 0.6158503502197507 1.0000 H H33 1.0 0.7335704131835233 0.26643221220880065 0.39137372357744843 1.0000 C C55 1.0 0.7744527259718791 0.22558670262700806 0.5014360729913216 1.0000 O O1 1.0 0.792270083439376 0.20786239002950802 0.4482971121752596 1.0000 O O2 1.0 0.789001520966945 0.21098114912678906 0.5665253935590694 1.0000 H H34 1.0 0.8144109478775707 0.18560363783529985 0.5570445891779361 1.0000