data_image0 _chemical_formula_structural C3H8C17N4ZnC4FCFCF3C4HCHCO3C3H9C4FCFCF3C6HCHCH2CO2H _chemical_formula_sum "C50 H24 N4 Zn1 F10 O5" _cell_length_a 27.203590000000002 _cell_length_b 27.20041 _cell_length_c 16.95477 _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 0.44065687405723986 0.6911495465426953 0.5191900572884691 1.0000 C C2 1.0 0.425383775484173 0.6399540251673149 0.5208853169384514 1.0000 C C3 1.0 0.375740266724787 0.6242392801695368 0.5215498446544344 1.0000 H H1 1.0 0.27652386081508473 0.48402257903978824 0.5164377265947184 1.0000 H H2 1.0 0.6553702968467224 0.5842804433038709 0.5176421078148926 1.0000 H H3 1.0 0.655043808098552 0.4837252869424083 0.5170739933764821 1.0000 H H4 1.0 0.5159431230056059 0.7234659392972299 0.5164539209443295 1.0000 H H5 1.0 0.41538342911861664 0.7228006104419952 0.5186202162222804 1.0000 H H6 1.0 0.2771792997955799 0.5845930814838199 0.5185989643070885 1.0000 H H7 1.0 0.5162495112810765 0.3449259973278558 0.5171007780377084 1.0000 H H8 1.0 0.41570312895263084 0.3445941891688541 0.5176565394538334 1.0000 C C4 1.0 0.4911078830074068 0.376694172224758 0.5179288281491415 1.0000 C C5 1.0 0.506453422356542 0.4277678673070843 0.5189180709690261 1.0000 C C6 1.0 0.5564056224524507 0.4435627934112072 0.518331637460865 1.0000 C C7 1.0 0.4404910831973046 0.3766515263820122 0.5182719691753654 1.0000 C C8 1.0 0.42503116554866527 0.42775525152049637 0.5193988738736763 1.0000 C C9 1.0 0.49125593665570966 0.6913526808723478 0.5181424177175759 1.0000 C C10 1.0 0.37549478183297497 0.4435494489845664 0.5194534318317932 1.0000 C C11 1.0 0.6233172944973295 0.5594865690062 0.5182677371038686 1.0000 C C12 1.0 0.5068759135733815 0.640275468169404 0.5194958783889922 1.0000 C C13 1.0 0.5722183930876231 0.574946670010813 0.5194072449117345 1.0000 C C14 1.0 0.6232758740657336 0.5088648936124232 0.5179131285278029 1.0000 C C15 1.0 0.5722052207735697 0.4935197935428506 0.5189158552908879 1.0000 C C16 1.0 0.556426504982606 0.6244875829761287 0.5194500920034495 1.0000 C C17 1.0 0.3088302738106697 0.5593211929643181 0.5191879465153202 1.0000 C C18 1.0 0.36002189279072694 0.5745955555296409 0.5208927369402947 1.0000 C C19 1.0 0.30862958650002714 0.5087172762488766 0.5181471227440865 1.0000 C C20 1.0 0.35970225731851607 0.49310118007714115 0.5195056066033017 1.0000 N N1 1.0 0.46631203799490045 0.6094791931623512 0.520899093373187 1.0000 N N2 1.0 0.4658986335247869 0.458529754395677 0.5199620834834305 1.0000 N N3 1.0 0.5414475971953072 0.5340768956905773 0.5199710492115895 1.0000 N N4 1.0 0.39048923933757734 0.5336629564016605 0.5209087682058324 1.0000 Zn Zn1 1.0 0.4659728750992271 0.5340028079561607 0.520691769590599 1.0000 C C21 1.0 0.5951129791220446 0.6639272467531028 0.5195176869962582 1.0000 C C22 1.0 0.6136098791219818 0.6837002963541274 0.5906966639886388 1.0000 C C23 1.0 0.6134417087703317 0.6836146115173486 0.44826858364383815 1.0000 C C24 1.0 0.6496710206802027 0.72093964060521 0.591468162975497 1.0000 F F1 1.0 0.5960297713685757 0.6672614498708357 0.6606941903161694 1.0000 C C25 1.0 0.6494611805772399 0.720801165643875 0.4472629733652373 1.0000 F F2 1.0 0.5956661911187358 0.6670688057400617 0.3785856296914483 1.0000 C C26 1.0 0.6676176003399391 0.7392078217194855 0.5192027376352332 1.0000 F F3 1.0 0.702231952948885 0.7746614847887592 0.5183152091378743 1.0000 F F4 1.0 0.6671034868087528 0.7394070851344479 0.6601195582787649 1.0000 F F5 1.0 0.6669863390429899 0.739366216777156 0.37883752904890095 1.0000 C C27 1.0 0.3366807899979134 0.6633076428409816 0.5210710930553959 1.0000 C C28 1.0 0.31771578777370024 0.682270638674463 0.5916438292457552 1.0000 C C29 1.0 0.31865010332069205 0.6813507079741254 0.4486774568529808 1.0000 C C30 1.0 0.2809356178699335 0.7190612138810811 0.5915375170406235 1.0000 H H9 1.0 0.33102740887025167 0.6689514544821408 0.6494302860428054 1.0000 C C31 1.0 0.2820412957275907 0.7179655929123436 0.44709856799870673 1.0000 H H10 1.0 0.33357398293444157 0.6664295533116107 0.39312734219453016 1.0000 C C32 1.0 0.2623673895856016 0.7376371146354308 0.5186631994347506 1.0000 O O1 1.0 0.26700522631144746 0.7329975071654289 0.6664285374963904 1.0000 O O2 1.0 0.263253282516087 0.7367655381326228 0.3774079563988754 1.0000 O O3 1.0 0.22658261016601758 0.7734260911102286 0.525240031117881 1.0000 C C33 1.0 0.20371936377822195 0.7962924941299228 0.45833648360242796 1.0000 C C34 1.0 0.23026361681795265 0.7697120673574457 0.6824063112613634 1.0000 C C35 1.0 0.28264408702358623 0.7173881780343229 0.3055510675064767 1.0000 H H11 1.0 0.22861015491583025 0.7713368062870493 0.7478787723656181 1.0000 H H12 1.0 0.19357513533920775 0.7593453119710938 0.6587705041036873 1.0000 H H13 1.0 0.2406084790281399 0.8064204828541661 0.6588100348961481 1.0000 H H14 1.0 0.17716385961648512 0.8228237395853364 0.4844372506022466 1.0000 H H15 1.0 0.18360935697345696 0.7693594777010423 0.4209375997214309 1.0000 H H16 1.0 0.23064668512226877 0.8164402468106711 0.42098048032720214 1.0000 H H17 1.0 0.26300142979002866 0.7370443551537326 0.25748540497934536 1.0000 H H18 1.0 0.2757762374310067 0.6770551426924462 0.2997920261880424 1.0000 H H19 1.0 0.3229731845400204 0.72426254137907 0.29983285658754866 1.0000 C C36 1.0 0.33606057341106543 0.4048647799199256 0.5195362369253249 1.0000 C C37 1.0 0.3163629811388336 0.38654411853057463 0.44829368696957583 1.0000 C C38 1.0 0.31629614158063135 0.3863760725178494 0.590722295052616 1.0000 C C39 1.0 0.27917564782100684 0.3505300370754511 0.4472930262036033 1.0000 F F6 1.0 0.3329035416848748 0.4043252525355646 0.37860569535238314 1.0000 C C40 1.0 0.27905628274936 0.35031699622174817 0.5914987292394702 1.0000 F F7 1.0 0.33273741532662693 0.4039664633100813 0.6607123775327589 1.0000 C C41 1.0 0.26078125563502386 0.332371004121298 0.5192357461255833 1.0000 F F8 1.0 0.22532879047532692 0.297759342213594 0.5183314149910982 1.0000 F F9 1.0 0.2605913073494679 0.332891004567274 0.6601586876177908 1.0000 F F10 1.0 0.26061551347796913 0.3330088273265502 0.37886454613449455 1.0000 C C42 1.0 0.5936385796598267 0.40632416753341555 0.5169651040033557 1.0000 C C43 1.0 0.6257511134139954 0.37418854748856273 0.5158918695591403 1.0000 C C44 1.0 0.6630085357643302 0.33695968258833764 0.5169680944528141 1.0000 C C45 1.0 0.6810579467886059 0.31891160988953227 0.5902368896072592 1.0000 C C46 1.0 0.6825466973826386 0.3174342147453533 0.44563372824682396 1.0000 C C47 1.0 0.7174712474452102 0.28252057939222336 0.5921965228249242 1.0000 H H20 1.0 0.6658567873143442 0.33407986626792663 0.6456339302857574 1.0000 C C48 1.0 0.7189401170139549 0.2810388079386924 0.44795900128008254 1.0000 H H21 1.0 0.6685777418667918 0.3313928005322058 0.3885791210596707 1.0000 C C49 1.0 0.7367026862457032 0.2632956327669034 0.521022686420974 1.0000 H H22 1.0 0.731406256463014 0.26858962926312857 0.6492596491451044 1.0000 H H23 1.0 0.734609582058388 0.26535391312598067 0.3932033334090346 1.0000 C C50 1.0 0.775529696927006 0.22448818511457333 0.5199179689293333 1.0000 O O4 1.0 0.7936289307479345 0.20636547697691227 0.45993723058419356 1.0000 O O5 1.0 0.7896411834715217 0.21043012711945416 0.5946079854196386 1.0000 H H24 1.0 0.8150348421756837 0.18500890930013753 0.5848353282724471 1.0000