data_image0 _chemical_formula_structural C3H8C17N4ZnC4HCHCO3C3H9C4FCFCF3C4HCHCO3C3H9C6HCHCH2CO2H _chemical_formula_sum "C53 H35 N4 Zn1 O8 F5" _cell_length_a 27.20348 _cell_length_b 27.201340000000002 _cell_length_c 16.955379999999998 _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 0.4397347551525199 0.6925354724707445 0.5202997300175417 1.0000 C C2 1.0 0.4238634394354673 0.6415007091039073 0.5207836213810684 1.0000 C C3 1.0 0.3741169420750749 0.6258092372233401 0.5209237551250355 1.0000 H H1 1.0 0.2761073697680358 0.4842737643003744 0.5197560514595054 1.0000 H H2 1.0 0.6539557195725031 0.5855060592332538 0.519086079740115 1.0000 H H3 1.0 0.654146007750262 0.48461133615867663 0.516473750612397 1.0000 H H4 1.0 0.5156122753196427 0.7239064925986689 0.5196472808968068 1.0000 H H5 1.0 0.4151863739312154 0.7247750451099688 0.520241868989838 1.0000 H H6 1.0 0.27518063756124783 0.5846886355557179 0.520302581515559 1.0000 H H7 1.0 0.5154002023826607 0.34578823157708366 0.5166256369168709 1.0000 H H8 1.0 0.4145010712408961 0.34595751136818037 0.5192042842331827 1.0000 C C4 1.0 0.490269794769807 0.37756879435588914 0.5178574896795828 1.0000 C C5 1.0 0.5057529510060018 0.42859324372064084 0.5186718745974649 1.0000 C C6 1.0 0.5556911875048886 0.44427494823387453 0.5176396819000194 1.0000 C C7 1.0 0.43964224313280703 0.37772604146066 0.5190698356466639 1.0000 C C8 1.0 0.4243574914699969 0.42893048240566695 0.5203742350104045 1.0000 C C9 1.0 0.4903645962406516 0.6922324340835886 0.520010539300541 1.0000 C C10 1.0 0.374760122249037 0.444660243589257 0.5208232483782308 1.0000 C C11 1.0 0.6221917171188044 0.560361062997988 0.5189329823330288 1.0000 C C12 1.0 0.5055548155984149 0.6410182038533327 0.5205764327642884 1.0000 C C13 1.0 0.5709810459167426 0.5756317723148549 0.5202690392036644 1.0000 C C14 1.0 0.6223555644505462 0.5097298367547012 0.5177365098491177 1.0000 C C15 1.0 0.5713378170298735 0.49422759744161227 0.5186271921230945 1.0000 C C16 1.0 0.5552463220735832 0.6252305474787483 0.5207256449017487 1.0000 C C17 1.0 0.3074395092768675 0.5601648375292826 0.5203768052778068 1.0000 C C18 1.0 0.35846307360314666 0.5760510156211432 0.5208101420476403 1.0000 C C19 1.0 0.3077683380869458 0.5095322619967051 0.5201098006955384 1.0000 C C20 1.0 0.3589806638494641 0.49436069427037493 0.5206477342576893 1.0000 N N1 1.0 0.464532655359412 0.610616263765001 0.5208780913906413 1.0000 N N2 1.0 0.46537321210423793 0.4595142320395842 0.5203413665066378 1.0000 N N3 1.0 0.5404093109349846 0.534606207162742 0.5203426945494092 1.0000 N N4 1.0 0.389366560243098 0.5353968350641224 0.5208959917900864 1.0000 Zn Zn1 1.0 0.4649350123493658 0.5350120905948654 0.520978926664377 1.0000 C C21 1.0 0.5943004660778192 0.6643477185155118 0.5201004690561832 1.0000 C C22 1.0 0.613136965755968 0.6835000372563439 0.5906301878764733 1.0000 C C23 1.0 0.6123830012267909 0.6824879406945177 0.44776547717607207 1.0000 C C24 1.0 0.649389025319568 0.7207721066087294 0.5905498779248894 1.0000 H H9 1.0 0.6000979299345629 0.6700489944472509 0.6485062714200092 1.0000 C C25 1.0 0.6486524361690954 0.7194874849426296 0.4462061776248898 1.0000 H H10 1.0 0.5974621576998725 0.6675328521212658 0.3921940899651748 1.0000 C C26 1.0 0.6679608506396422 0.7395475418547479 0.5177826117149743 1.0000 O O1 1.0 0.6625550162070133 0.7348677149548262 0.6658125075052485 1.0000 O O2 1.0 0.6672801608577741 0.7383632664475844 0.3764030235677574 1.0000 O O3 1.0 0.7032048846512874 0.7760027729414579 0.5245541754478997 1.0000 C C27 1.0 0.7265833887678836 0.7985655312110598 0.457803394695515 1.0000 C C28 1.0 0.6474904083576069 0.7186726509074582 0.30495369572914155 1.0000 C C29 1.0 0.6991625679266116 0.7715077860084061 0.6825853337663264 1.0000 H H11 1.0 0.7006047818226544 0.7728863286921119 0.7481121069854396 1.0000 H H12 1.0 0.6888131064757116 0.8083449490145841 0.6593808287812205 1.0000 H H13 1.0 0.7360046569295099 0.7612895697972324 0.6592704667878168 1.0000 H H14 1.0 0.7529526873390818 0.8251725070478982 0.48412963098872225 1.0000 H H15 1.0 0.6999887968474285 0.8187446263857209 0.4198287609657394 1.0000 H H16 1.0 0.7471237787589007 0.7715974777984057 0.4210350023060256 1.0000 H H17 1.0 0.6666508524723008 0.7383153920683221 0.2564182355588853 1.0000 H H18 1.0 0.6070632201348171 0.7253254717866212 0.3002793585211786 1.0000 H H19 1.0 0.6545530143759319 0.6783400483755094 0.2995028691035048 1.0000 C C30 1.0 0.3349018798727022 0.6650184420990164 0.5209223899885931 1.0000 C C31 1.0 0.3156054675563744 0.6843447280252243 0.5919316101537985 1.0000 C C32 1.0 0.31563743106325287 0.6843011411928883 0.44986389700115487 1.0000 C C33 1.0 0.2789348705571434 0.7210218854961287 0.5927631029259638 1.0000 F F1 1.0 0.33243661020015636 0.6675535493391025 0.6620517729105995 1.0000 C C34 1.0 0.2789971159122441 0.720961261161927 0.44891603445640893 1.0000 F F2 1.0 0.33246401721989627 0.6675241332682731 0.37973880863306925 1.0000 C C35 1.0 0.26067543246483954 0.7392724598494009 0.5207766240965578 1.0000 F F3 1.0 0.2609956721073539 0.7390009564928153 0.6614629454125381 1.0000 F F4 1.0 0.26110552770636875 0.7389139902839167 0.38017335639516947 1.0000 F F5 1.0 0.2256424697264761 0.7743511454351477 0.5204049599484218 1.0000 C C36 1.0 0.3356149169773864 0.40563386447630123 0.5202429020784868 1.0000 C C37 1.0 0.31736236963711933 0.3876585900716615 0.4479108087613954 1.0000 C C38 1.0 0.31651152169186236 0.3867656946508866 0.5907886789717899 1.0000 C C39 1.0 0.2803192208416849 0.3514382768540408 0.44633486506078934 1.0000 H H20 1.0 0.3322715403181072 0.4026368126197715 0.3923493383871863 1.0000 C C40 1.0 0.2791776295059123 0.3505812176446153 0.59072388924809 1.0000 H H21 1.0 0.33005693649527135 0.3997447149742224 0.6486550500805186 1.0000 C C41 1.0 0.26031378044465303 0.33208146928967774 0.5179279062646459 1.0000 O O4 1.0 0.26133633775191356 0.3329394551877271 0.3764915634783114 1.0000 O O5 1.0 0.2650620190001921 0.3374299246538605 0.6659942032045074 1.0000 O O6 1.0 0.22374640044012847 0.2969910165014157 0.5247303283242558 1.0000 C C42 1.0 0.22848568585349804 0.3007573416312584 0.6827272364776847 1.0000 C C43 1.0 0.2014072531057085 0.2734292363796434 0.4579029505809601 1.0000 C C44 1.0 0.2810910069612033 0.3527096044704678 0.30508070533524656 1.0000 H H22 1.0 0.22714870268810755 0.29925412067931256 0.748246416780382 1.0000 H H23 1.0 0.23874344005071357 0.26396545920659903 0.6592499460129375 1.0000 H H24 1.0 0.19163881561831606 0.3111114171851355 0.6595849359658893 1.0000 H H25 1.0 0.17483939742836396 0.246984962712446 0.48412030773008685 1.0000 H H26 1.0 0.2285088244230354 0.2529472753965007 0.4212940489151661 1.0000 H H27 1.0 0.18124346209885023 0.29994050797329636 0.41975825170149467 1.0000 H H28 1.0 0.26137238196135915 0.33368642634420426 0.25649678093104583 1.0000 H H29 1.0 0.3214020122088609 0.3455362156378265 0.299614973507778 1.0000 H H30 1.0 0.2745634633762729 0.39317695367390876 0.30044584547736297 1.0000 C C45 1.0 0.5929066774075632 0.40707063078235195 0.5162398144464461 1.0000 C C46 1.0 0.625027413926806 0.3749506719886467 0.515415705679292 1.0000 C C47 1.0 0.6622051322091964 0.3376779120074618 0.5166839170847805 1.0000 C C48 1.0 0.6802595825555279 0.3197489705678389 0.5900353026911195 1.0000 C C49 1.0 0.6816451010511348 0.31798978537024125 0.44538590858062177 1.0000 C C50 1.0 0.7166105676215031 0.28333370692019494 0.5921634357924175 1.0000 H H31 1.0 0.6651140031083718 0.3350832331933833 0.645338253798377 1.0000 C C51 1.0 0.7180083889914222 0.2816223982238425 0.4478716385422986 1.0000 H H32 1.0 0.6677976232156236 0.33195711680292656 0.38825266929500024 1.0000 C C52 1.0 0.7357323730229581 0.26403208485422686 0.5210374337658213 1.0000 H H33 1.0 0.7305646715576579 0.269498953171802 0.6492632357791747 1.0000 H H34 1.0 0.733870912311638 0.26581441451315785 0.3933418501153841 1.0000 C C53 1.0 0.7745697879700364 0.22532357809249767 0.5195987565883695 1.0000 O O7 1.0 0.7925376074963965 0.20737954334910427 0.4593745808258387 1.0000 O O8 1.0 0.7888191720132351 0.21117432240587083 0.5942430668123589 1.0000 H H35 1.0 0.814269108608889 0.18580893731885478 0.5846986673235238 1.0000