data_image0 _chemical_formula_structural C3H8C17N4ZnC4FCFCF3C4OCOCH3C2H6C4FCFCF3C6HCHCH2CO2H _chemical_formula_sum "C49 H22 N4 Zn1 F10 O4" _cell_length_a 26.1281 _cell_length_b 26.1252 _cell_length_c 16.95386 _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 0.41639522444099036 0.7207502317829657 0.5145449783443296 1.0000 C C2 1.0 0.4002170278857742 0.667575803157358 0.513486945719183 1.0000 C C3 1.0 0.3483936347906041 0.6516513017305898 0.515036829317626 1.0000 H H1 1.0 0.2460974813129516 0.5051122048602416 0.51741693479481 1.0000 H H2 1.0 0.6399603387860575 0.6093749483269999 0.5190560944204519 1.0000 H H3 1.0 0.6401620353071147 0.5046600196977278 0.5167565106660006 1.0000 H H4 1.0 0.4948891471045466 0.7539983186594791 0.5172897001772738 1.0000 H H5 1.0 0.3903422391998166 0.7539344252708843 0.5138240131198465 1.0000 H H6 1.0 0.246092480997471 0.6096404493111057 0.5137336989609766 1.0000 H H7 1.0 0.49532639003889073 0.3598063148495539 0.5166505290489456 1.0000 H H8 1.0 0.3906523434370971 0.36007689138415366 0.5192233645765846 1.0000 C C4 1.0 0.46933308515603894 0.39303863973207587 0.5177114941276976 1.0000 C C5 1.0 0.48554240892105927 0.4461650461944335 0.5181523882268846 1.0000 C C6 1.0 0.5375917196958614 0.4624368456958432 0.5171536082741124 1.0000 C C7 1.0 0.4166710395021461 0.39329292225436 0.5193214514563176 1.0000 C C8 1.0 0.4008494917233864 0.4466393801271205 0.5201659438117769 1.0000 C C9 1.0 0.46906641582473574 0.7206510109853861 0.516093228565504 1.0000 C C10 1.0 0.3493674484622859 0.46340208028325236 0.5198338416365781 1.0000 C C11 1.0 0.6067370426265261 0.5833835855440782 0.5190539097319028 1.0000 C C12 1.0 0.4851012821871977 0.667389246935202 0.5161237431771054 1.0000 C C13 1.0 0.5534078142877314 0.5992452031590307 0.5198336828223858 1.0000 C C14 1.0 0.6069681242843986 0.5306865876559853 0.5177048354597356 1.0000 C C15 1.0 0.5538420199278535 0.5144992263347213 0.5181792039034883 1.0000 C C16 1.0 0.5366743883525195 0.6507764887002735 0.5192300695557684 1.0000 C C17 1.0 0.279300118649453 0.5836233545866126 0.5145219752026224 1.0000 C C18 1.0 0.3324677492952796 0.5998252865040987 0.5134679077107772 1.0000 C C19 1.0 0.2794334346399552 0.5309395583538403 0.5162880452329702 1.0000 C C20 1.0 0.3326991042871365 0.5149358388433095 0.5164523999276104 1.0000 N N1 1.0 0.44267109163383367 0.6355122436762509 0.513633096759125 1.0000 N N2 1.0 0.44351493105958983 0.4784103906942486 0.5197945846094071 1.0000 N N3 1.0 0.5216135123921671 0.5565561555976488 0.5196980448785012 1.0000 N N4 1.0 0.3645415412844083 0.5573778528040072 0.5137981147341171 1.0000 Zn Zn1 1.0 0.4431112137103821 0.5569416775581699 0.5161248839808136 1.0000 C C21 1.0 0.5773446921196788 0.6914574691619091 0.5197130875883014 1.0000 C C22 1.0 0.5972467019881519 0.7120290732455922 0.5904201227891299 1.0000 C C23 1.0 0.5975221605734112 0.7102562807578348 0.44797995161837484 1.0000 C C24 1.0 0.6363532009571518 0.7491659962914367 0.5903513548360516 1.0000 F F1 1.0 0.5788818758139979 0.6965967727383601 0.6612475556720796 1.0000 C C25 1.0 0.6359737582942713 0.748002262633088 0.4461949757738445 1.0000 F F2 1.0 0.5796668090598454 0.6914302828895391 0.3788184215277334 1.0000 C C26 1.0 0.6553920163232566 0.7672441512191233 0.5178020302558886 1.0000 F F3 1.0 0.6923276887364841 0.8031940299510955 0.5161476080698524 1.0000 F F4 1.0 0.6554517516118906 0.7675021150401456 0.6589282783666456 1.0000 F F5 1.0 0.6548637347927839 0.766488071175064 0.37768167217108184 1.0000 C C27 1.0 0.3076032869973153 0.6924274898829675 0.5205962505584389 1.0000 C C28 1.0 0.28769528995653415 0.7122606154482523 0.5925501550535609 1.0000 C C29 1.0 0.2872960821553075 0.7126981340208663 0.4485428503771724 1.0000 C C30 1.0 0.24918028736574946 0.7506243918437828 0.5912083140631267 1.0000 O O1 1.0 0.30056382348699406 0.6995004599501995 0.6688663346462175 1.0000 C C31 1.0 0.24915217944542822 0.7508323952756529 0.4474975537728646 1.0000 O O2 1.0 0.30821199188074405 0.6917703840142151 0.3811425849903428 1.0000 C C32 1.0 0.23043759047717358 0.7694783901560436 0.5199509563775265 1.0000 H H9 1.0 0.23500274388906778 0.7648002119794449 0.6485420439247687 1.0000 H H10 1.0 0.23407100561423005 0.7659756129240108 0.3913173063602079 1.0000 H H11 1.0 0.20052606265805042 0.799449124030941 0.5202554082865753 1.0000 C C33 1.0 0.2891002459111981 0.7109033718964924 0.3077989756730125 1.0000 C C34 1.0 0.3383327780230058 0.6617136475093521 0.6883363501824319 1.0000 H H12 1.0 0.31014626237631915 0.6898624209205588 0.2610563952545497 1.0000 H H13 1.0 0.29624372342062816 0.7528621112370765 0.30136546427576116 1.0000 H H14 1.0 0.24714683628606368 0.703763696665211 0.30135765012701055 1.0000 H H15 1.0 0.3388935850756929 0.6610890794184632 0.7538888539015991 1.0000 H H16 1.0 0.3771351200454334 0.6721234171521913 0.6661925729783499 1.0000 H H17 1.0 0.32791368372215396 0.622948405569894 0.66605315049126 1.0000 C C35 1.0 0.3088144151359105 0.42272071259346755 0.5203553043770217 1.0000 C C36 1.0 0.2898831602891293 0.40291897503224533 0.44862928493540283 1.0000 C C37 1.0 0.2881076691449541 0.4027063422652789 0.5908337770764522 1.0000 C C38 1.0 0.2516712899760069 0.36503494770613887 0.4464933339145585 1.0000 F F6 1.0 0.3086339004108109 0.4206892910380206 0.37939127928685645 1.0000 C C39 1.0 0.25093754528080536 0.36364006161538265 0.5904954447830144 1.0000 F F7 1.0 0.303603583892106 0.42098461478089344 0.6616321682830555 1.0000 C C40 1.0 0.23275655426304295 0.3448323319263764 0.5178050129768066 1.0000 F F8 1.0 0.19690510416128468 0.3077777538371577 0.5160196055999874 1.0000 F F9 1.0 0.2325116541057237 0.34445045639764993 0.6589505980977949 1.0000 F F10 1.0 0.23271927246994795 0.3481638271378253 0.3771669699209837 1.0000 C C41 1.0 0.5763444701070067 0.42366652120501946 0.5156897575121029 1.0000 C C42 1.0 0.6097585671582045 0.3901780517957095 0.5153155067736239 1.0000 C C43 1.0 0.6485089962785359 0.3513531154076506 0.5164880110606639 1.0000 C C44 1.0 0.6673614397998069 0.33251047595371575 0.5896945045771771 1.0000 C C45 1.0 0.6686156359649614 0.33119269569574006 0.44493950191931014 1.0000 C C46 1.0 0.705272729811294 0.29461266906944394 0.5912353744144774 1.0000 H H18 1.0 0.651599003448431 0.3482908352022494 0.6451628256478485 1.0000 C C47 1.0 0.706484218879107 0.293386402747274 0.44687420428940017 1.0000 H H19 1.0 0.6539940356849607 0.3457785845901855 0.38800738077890506 1.0000 C C48 1.0 0.7250708072488325 0.27484442000417597 0.5197608682639746 1.0000 H H20 1.0 0.7199175146923076 0.27999585438496344 0.6481349861333572 1.0000 H H21 1.0 0.7227799343582264 0.27710426895252194 0.39208206844783033 1.0000 C C49 1.0 0.7655860721288738 0.23454993148565897 0.5172793516984212 1.0000 O O3 1.0 0.7841257791438352 0.21648975924975203 0.4564938323307574 1.0000 O O4 1.0 0.7805230058290408 0.219273015738333 0.5914856083496913 1.0000 H H22 1.0 0.807084017428706 0.19296304686161675 0.5815670203753377 1.0000