data_image0 _chemical_formula_structural C3H8C17N4ZnC4FCFCF3C6HCHCH2OCH3C4FCFCF3C6HCHCH2CO2H _chemical_formula_sum "C50 H20 N4 Zn1 F10 O3" _cell_length_a 29.23173 _cell_length_b 29.22728 _cell_length_c 15.084399999999999 _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 0.47764558758101494 0.6453384066876734 0.49992922693521435 1.0000 C C2 1.0 0.46310859170556407 0.5979177944347848 0.49981749965155486 1.0000 C C3 1.0 0.41647249173796513 0.5835348072040992 0.4993024361402678 1.0000 H H1 1.0 0.3251364113350928 0.45206950494052395 0.5000311995455049 1.0000 H H2 1.0 0.6771695874771567 0.5458510534228009 0.5000292377136666 1.0000 H H3 1.0 0.6776876274958459 0.45232006419340354 0.49995633457057737 1.0000 H H4 1.0 0.5479213419111539 0.6748763540598743 0.5000112320601063 1.0000 H H5 1.0 0.45431682340338087 0.6749389105573648 0.4999616904012486 1.0000 H H6 1.0 0.3250752134651195 0.5456860983432816 0.49995181268079797 1.0000 H H7 1.0 0.547650391164511 0.32227451074942043 0.49994259169426797 1.0000 H H8 1.0 0.45414059953673924 0.3227999334469209 0.5000451120777275 1.0000 C C4 1.0 0.5245436675898053 0.35204481585216574 0.4999183486365695 1.0000 C C5 1.0 0.5392212581506969 0.3995121251515103 0.4998110245412392 1.0000 C C6 1.0 0.5858970238353249 0.4140747956197136 0.4994095757387343 1.0000 C C7 1.0 0.47745111576225757 0.3523936076183059 0.5000553874146219 1.0000 C C8 1.0 0.4634322498392491 0.4000445997724662 0.5000695165835783 1.0000 C C9 1.0 0.5247510713533079 0.6451491077014032 0.5000318111277342 1.0000 C C10 1.0 0.4174710479251033 0.41498637167300895 0.5000619998864803 1.0000 C C11 1.0 0.6475798918534927 0.5225353783378347 0.500026927072612 1.0000 C C12 1.0 0.5389120216256501 0.5975230022227005 0.5000590028914659 1.0000 C C13 1.0 0.5999376449531141 0.5365609501448606 0.5000410758006417 1.0000 C C14 1.0 0.6479236344035952 0.47543456125082956 0.4999124104121158 1.0000 C C15 1.0 0.6004654730659866 0.46075630222732816 0.49980910400176426 1.0000 C C16 1.0 0.5849951191818007 0.582530916763229 0.500031097272796 1.0000 C C17 1.0 0.3546724579540843 0.5223550343763218 0.49992895334600523 1.0000 C C18 1.0 0.402086495451438 0.5368920240694546 0.4998166863819752 1.0000 C C19 1.0 0.354859565022161 0.4752423932979603 0.5000437383123293 1.0000 C C20 1.0 0.4024773560695036 0.4610759685762712 0.5000784961545705 1.0000 N N1 1.0 0.5007594100422039 0.5690877201352503 0.500026335852687 1.0000 N N2 1.0 0.5015587032362883 0.42832822919098557 0.4999981044540147 1.0000 N N3 1.0 0.5716601042127202 0.4984312966455271 0.49998983852227163 1.0000 N N4 1.0 0.43090922264742626 0.49923326232388665 0.500031947455511 1.0000 Zn Zn1 1.0 0.5010926821443275 0.4989014591963287 0.5000164661383022 1.0000 C C21 1.0 0.6216787369651705 0.6184843514843342 0.5000098958770585 1.0000 C C22 1.0 0.6398760096384818 0.6356783526920978 0.5801380053430877 1.0000 C C23 1.0 0.6398800863797786 0.6356704252386778 0.41983519400411684 1.0000 C C24 1.0 0.6740091304375583 0.6697119191844847 0.5810137814240085 1.0000 F F1 1.0 0.6248145914711437 0.6191873489215973 0.6589084576515767 1.0000 C C25 1.0 0.6740190945689694 0.6696996006445053 0.418922867456676 1.0000 F F2 1.0 0.6248418438036394 0.6191538416035229 0.34105288107323506 1.0000 C C26 1.0 0.6905198278706995 0.6871345758035124 0.4999643074824183 1.0000 F F3 1.0 0.7225863089529057 0.7203325379723584 0.4999681998336572 1.0000 F F4 1.0 0.6911947158322254 0.6857807527641682 0.6582942672132222 1.0000 F F5 1.0 0.6912197254173263 0.6857597594997609 0.34164641508415666 1.0000 C C27 1.0 0.38180452570251194 0.6182166407574612 0.4984419043115197 1.0000 C C28 1.0 0.3518770976829832 0.6481458182020479 0.49782936307368103 1.0000 C C29 1.0 0.31717763691848344 0.6828397611267992 0.49942418995441734 1.0000 C C30 1.0 0.3003141505506066 0.6996945940804056 0.5813111479633456 1.0000 C C31 1.0 0.2986697821002646 0.7013605912752088 0.41976522834523367 1.0000 C C32 1.0 0.2663443133944758 0.733663270470179 0.5846110653886394 1.0000 H H9 1.0 0.3144887137023467 0.6855290231141489 0.6435153759802783 1.0000 C C33 1.0 0.26488657629689544 0.7351392574065684 0.4224911253319603 1.0000 H H10 1.0 0.3113076707124661 0.6887168399688433 0.35512319828227706 1.0000 C C34 1.0 0.24835096897799966 0.7516604627573583 0.5048675195412371 1.0000 H H11 1.0 0.25393469807700825 0.7460755925484888 0.6494825745594667 1.0000 H H12 1.0 0.2502789528756374 0.7497241411196439 0.36103232032747695 1.0000 O O1 1.0 0.21517326119680394 0.7848365977552886 0.49942559908459117 1.0000 C C35 1.0 0.19732544365355004 0.802646779475076 0.5807909471698826 1.0000 H H13 1.0 0.17134830343284976 0.8286258577345417 0.5617325975442945 1.0000 H H14 1.0 0.22453360008710904 0.8194905635893455 0.6212330217251887 1.0000 H H15 1.0 0.18049190722361186 0.7754055296778161 0.6211683998773414 1.0000 C C36 1.0 0.3815283498746026 0.37829651926509766 0.5000119282513749 1.0000 C C37 1.0 0.3643366280625361 0.3601129460702002 0.4198456174776149 1.0000 C C38 1.0 0.36433318319131097 0.3601058936972592 0.5801698769289597 1.0000 C C39 1.0 0.33030962127719204 0.3259714184090191 0.4189703105156237 1.0000 F F6 1.0 0.3808176776890933 0.3751859253893372 0.3410567465901017 1.0000 C C40 1.0 0.3303124872099333 0.32596049204399236 0.5810754627305942 1.0000 F F7 1.0 0.38083857509717184 0.375155615826908 0.6589540382856854 1.0000 C C41 1.0 0.3128941828910775 0.3094519443108942 0.5000226960412562 1.0000 F F8 1.0 0.27967682164800045 0.2774043339585917 0.5000125863894623 1.0000 F F9 1.0 0.3142348754832664 0.30878440087949555 0.6583587487587863 1.0000 F F10 1.0 0.31421336738375916 0.30880461960518174 0.341694924104112 1.0000 C C42 1.0 0.6206513052497133 0.3793199928784864 0.4989181918553556 1.0000 C C43 1.0 0.65060941079834 0.34936400825669467 0.4986846997229685 1.0000 C C44 1.0 0.685391073428715 0.3145536055753893 0.4997624989500106 1.0000 C C45 1.0 0.7023574966900193 0.2976022562866141 0.5819928485144793 1.0000 C C46 1.0 0.7035960057597457 0.2963030922873669 0.4195322156143254 1.0000 C C47 1.0 0.7362545383309634 0.26369994208917624 0.584090249421642 1.0000 H H16 1.0 0.6882951787147635 0.3116501441602197 0.6444039752511147 1.0000 C C48 1.0 0.7374964337975639 0.2624358480963487 0.4220553917907419 1.0000 H H17 1.0 0.6906746441456598 0.3091805089043756 0.3552488952306851 1.0000 C C49 1.0 0.7540804175803448 0.24587653555047817 0.5040357976803529 1.0000 H H18 1.0 0.7492936620445273 0.2506766591866346 0.6481148661986504 1.0000 H H19 1.0 0.7522112718908522 0.24770357894232214 0.36072885301325774 1.0000 C C50 1.0 0.7902366731025727 0.20973509548497773 0.5016913856943582 1.0000 O O2 1.0 0.8066796562494514 0.19326157766654023 0.4335250846594129 1.0000 O O3 1.0 0.8037827396732045 0.19622184265298542 0.585054240856771 1.0000 H H20 1.0 0.8274071283824946 0.17262149300676494 0.5732688799301785 1.0000