data_image0 _chemical_formula_structural C3H8C17N4ZnC4FCFCF3C4FCFCF3C4FCFCF3C6HCHCH2CO2H _chemical_formula_sum "C47 H13 N4 Zn1 F15 O2" _cell_length_a 26.1281 _cell_length_b 26.1252 _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 0.41756435558831795 0.7197519075951245 0.49996153481584443 1.0000 C C2 1.0 0.4016217098929553 0.6664442748782925 0.4999543833545787 1.0000 C C3 1.0 0.350081096867969 0.6497997435336442 0.49998932622259246 1.0000 H H1 1.0 0.2464279261294547 0.5040584411078421 0.5001179990023631 1.0000 H H2 1.0 0.641030669890869 0.6081566555073921 0.5000803768539656 1.0000 H H3 1.0 0.6403443574478482 0.503231139575354 0.4993141361201334 1.0000 H H4 1.0 0.49590810462570467 0.753322739262683 0.4998105739733392 1.0000 H H5 1.0 0.39155424846414383 0.7529793234506508 0.4999475956137182 1.0000 H H6 1.0 0.24689028377454614 0.6084117004386489 0.5000109362675754 1.0000 H H7 1.0 0.4966085850611584 0.3595717050443335 0.49916058370274763 1.0000 H H8 1.0 0.39165090282017734 0.35895951110895286 0.5004473968897666 1.0000 C C4 1.0 0.4701161792428247 0.39241336153833706 0.4995444941189013 1.0000 C C5 1.0 0.48593147230822026 0.4456257337832669 0.4994659293666221 1.0000 C C6 1.0 0.5378782023448155 0.46201541378578803 0.4991936387356991 1.0000 C C7 1.0 0.41747018925342755 0.39234924791669007 0.5000411238544489 1.0000 C C8 1.0 0.40141932450993356 0.4456278935057903 0.5000942407470205 1.0000 C C9 1.0 0.4702159202335655 0.7198612915416811 0.4999207560642805 1.0000 C C10 1.0 0.3498929008105435 0.4619865817831189 0.5001288129426851 1.0000 C C11 1.0 0.6076088385390503 0.5823770267525779 0.49978787580002504 1.0000 C C12 1.0 0.4863938267635376 0.6666339783330564 0.4999616068251079 1.0000 C C13 1.0 0.5543320629734162 0.5984668843373702 0.4998209060824483 1.0000 C C14 1.0 0.6075123143310153 0.5297307244814166 0.49950328641909475 1.0000 C C15 1.0 0.5542882382330048 0.5139555487896199 0.4993809186594598 1.0000 C C16 1.0 0.5379259940069456 0.6499844990622025 0.5000113440250075 1.0000 C C17 1.0 0.2800915802222386 0.5823498139037472 0.5000268966000312 1.0000 C C18 1.0 0.3333867357336413 0.5982846461728081 0.499997573093473 1.0000 C C19 1.0 0.27995067686596936 0.5296880937656467 0.5000602875083221 1.0000 C C20 1.0 0.333171931609425 0.5134938593720323 0.5000506083536653 1.0000 N N1 1.0 0.4441079199400799 0.6345834050501388 0.4999106752500649 1.0000 N N2 1.0 0.4438135697124157 0.47769954925341856 0.4998845909276812 1.0000 N N3 1.0 0.522239644271626 0.5560833903113557 0.49961376775310395 1.0000 N N4 1.0 0.36520074832973437 0.5558026220000662 0.49999122651425865 1.0000 Zn Zn1 1.0 0.44367035309198344 0.5561673542005776 0.4997955845662057 1.0000 C C21 1.0 0.578694738961256 0.6904103301135033 0.5001721160063323 1.0000 C C22 1.0 0.5985959530655312 0.709879118487457 0.5804328658522101 1.0000 C C23 1.0 0.5985252454687567 0.7100312252609016 0.41997772428685176 1.0000 C C24 1.0 0.6365800360396643 0.748167066848602 0.5815319548665819 1.0000 F F1 1.0 0.5807442704933248 0.691536600122862 0.6587174345129878 1.0000 C C25 1.0 0.6363890151082028 0.7484257665996273 0.41897300247430413 1.0000 F F2 1.0 0.5808939000233337 0.6914818008954479 0.34170884686768227 1.0000 C C26 1.0 0.6551372700380941 0.7674590208571812 0.5002799079135509 1.0000 F F3 1.0 0.6912417234876844 0.804305628770989 0.5005120044603181 1.0000 F F4 1.0 0.6553903019293681 0.7666899796174748 0.6587518310487138 1.0000 F F5 1.0 0.6550890352583335 0.7669906187753314 0.3416906775604793 1.0000 C C27 1.0 0.3094609638359923 0.6904470214512693 0.4999899443354458 1.0000 C C28 1.0 0.2899051141283198 0.7101293281288646 0.580345293329565 1.0000 C C29 1.0 0.2898449172805129 0.7100451683832508 0.41961605887359094 1.0000 C C30 1.0 0.25180426659458827 0.7483050087988241 0.5813341003691032 1.0000 F F6 1.0 0.30823034740937677 0.6918213886032468 0.6584008189386505 1.0000 C C31 1.0 0.2517685047009422 0.748238429806053 0.418605348852747 1.0000 F F7 1.0 0.30810992448032853 0.6916674595426563 0.34157666783699564 1.0000 C C32 1.0 0.23294789507145677 0.767164127319966 0.49995574311774305 1.0000 F F8 1.0 0.23301654016142195 0.7670139541726414 0.6584939702082675 1.0000 F F9 1.0 0.23300431564048663 0.7669938183841002 0.3414677635282857 1.0000 F F10 1.0 0.1965374249595216 0.803622090879759 0.49983141028560996 1.0000 C C33 1.0 0.30953763631661135 0.4211719402280957 0.500033784488126 1.0000 C C34 1.0 0.29007688386056363 0.40128386815701994 0.41978470255469696 1.0000 C C35 1.0 0.289949773542573 0.4014069268818157 0.5802626405593108 1.0000 C C36 1.0 0.2517264482642306 0.36337429117371867 0.41870529123575334 1.0000 F F11 1.0 0.3085642114161848 0.4190274069763405 0.3415366891677336 1.0000 C C37 1.0 0.25161065666705895 0.3635193583663904 0.5812459717107764 1.0000 F F12 1.0 0.3084961791894565 0.41908079655775143 0.6585024890718861 1.0000 C C38 1.0 0.2325541950674697 0.3447660815484789 0.49999644633706475 1.0000 F F13 1.0 0.19590233256054668 0.3084548046698118 0.5002430981832389 1.0000 F F14 1.0 0.2329851957292577 0.34477804147182517 0.6583906848553038 1.0000 F F15 1.0 0.2330953956160674 0.3447690983215875 0.34144079619711665 1.0000 C C39 1.0 0.5765677403237459 0.42332071577856945 0.4994243949869809 1.0000 C C40 1.0 0.6099990852141859 0.3899075314223262 0.5004706371007336 1.0000 C C41 1.0 0.6487625999888343 0.3511585834990353 0.5019034366858408 1.0000 C C42 1.0 0.6676812497524143 0.3322695056778495 0.583991694820394 1.0000 C C43 1.0 0.6687207914728102 0.33115233951472484 0.4212975621150841 1.0000 C C44 1.0 0.7056105848599206 0.2943777240236805 0.5854620226855461 1.0000 H H9 1.0 0.6519048609597655 0.34804800645049655 0.646326098442339 1.0000 C C45 1.0 0.7065739967298265 0.29331230724971324 0.42313222420872465 1.0000 H H10 1.0 0.6538164582786807 0.3460286019193011 0.3576728394091595 1.0000 C C46 1.0 0.725278872310521 0.27468887987195334 0.5049537552390718 1.0000 H H11 1.0 0.7203423466876924 0.2797047171095878 0.6493182834827638 1.0000 H H12 1.0 0.7228293175665129 0.27706104255274816 0.3614344195827185 1.0000 C C47 1.0 0.7657001237833669 0.2343243313968359 0.5019533929677675 1.0000 O O1 1.0 0.7839911758807468 0.21613811548622963 0.43353258409667267 1.0000 O O2 1.0 0.780968202224308 0.21902283598162234 0.5851418617297067 1.0000 H H13 1.0 0.8073796385984018 0.19267293258336188 0.5730808106063431 1.0000