data_image0 _chemical_formula_structural C3H8C17N4ZnC4HCHCH3C4FCFCF3C4HCHCH3C6HCHCH2CO2H _chemical_formula_sum "C47 H23 N4 Zn1 F5 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 0.4168378362224694 0.7206565310262023 0.49999727144083866 1.0000 C C2 1.0 0.4006905739319999 0.6674321445558302 0.49999768550924506 1.0000 C C3 1.0 0.3490516784447398 0.6509290734598473 0.5000005678714077 1.0000 H H1 1.0 0.24619895690834398 0.504428402422479 0.49999883182092225 1.0000 H H2 1.0 0.6398462982968998 0.6096822681611221 0.5000181217841321 1.0000 H H3 1.0 0.6403382740922253 0.5047284353322165 0.49995184421016803 1.0000 H H4 1.0 0.49553633280962833 0.7537986055866466 0.5000002316127441 1.0000 H H5 1.0 0.3908917117369089 0.7539405819260457 0.49999982784037245 1.0000 H H6 1.0 0.24606182083741332 0.6090828095809124 0.5000003869239509 1.0000 H H7 1.0 0.4952428999001077 0.3595978626913187 0.49995170320749516 1.0000 H H8 1.0 0.3902988262622145 0.360083943165838 0.5000148499134881 1.0000 C C4 1.0 0.4692238871738833 0.39280017026808084 0.49994547915077436 1.0000 C C5 1.0 0.4854992084536283 0.4459449849725067 0.4999140221624207 1.0000 C C6 1.0 0.537610200960798 0.46234492994567455 0.4996645816831135 1.0000 C C7 1.0 0.4165199814629518 0.3930938283991756 0.5000288938028686 1.0000 C C8 1.0 0.40065761619235823 0.44639190587621164 0.5000853355719853 1.0000 C C9 1.0 0.46954505689563336 0.7205990745353388 0.499996614982759 1.0000 C C10 1.0 0.3490073103986578 0.4627031294121022 0.5000314060779304 1.0000 C C11 1.0 0.6068437814622002 0.5834528258167504 0.5000282847972859 1.0000 C C12 1.0 0.48560520771626237 0.6673522516083777 0.5000067045152653 1.0000 C C13 1.0 0.5535538666320261 0.5993249239274486 0.5000825373777159 1.0000 C C14 1.0 0.6071335882622468 0.5307459358759699 0.4999421658921683 1.0000 C C15 1.0 0.5539932088969747 0.5144689502700259 0.4999125734164958 1.0000 C C16 1.0 0.5372577059468419 0.6509855459215735 0.5000374606755144 1.0000 C C17 1.0 0.27934020699976647 0.583132407210506 0.49999777268778595 1.0000 C C18 1.0 0.3325553941153292 0.5992851436815466 0.49999901159292137 1.0000 C C19 1.0 0.2793980850516107 0.5304195615669434 0.49999532190984003 1.0000 C C20 1.0 0.3326411853008392 0.514361809848361 0.5000044995788258 1.0000 N N1 1.0 0.44311223675747463 0.6354575889165005 0.5000008947863814 1.0000 N N2 1.0 0.44341625143978175 0.47816810958664463 0.5000663394076603 1.0000 N N3 1.0 0.521777640543216 0.5565650671790976 0.500066536964966 1.0000 N N4 1.0 0.36452909152173024 0.5568636316754055 0.5000022565495624 1.0000 Zn Zn1 1.0 0.4432120982828519 0.5567550591829086 0.5000235865500963 1.0000 C C21 1.0 0.5777407843204948 0.6919440376679449 0.500016775048075 1.0000 C C22 1.0 0.5968352425770695 0.7116876990471024 0.5807437886124699 1.0000 C C23 1.0 0.5968534201304921 0.7116819907371065 0.4192959109547189 1.0000 C C24 1.0 0.6344646709570412 0.7502421080928671 0.5807741516158077 1.0000 H H9 1.0 0.5814688782073124 0.6966376369626519 0.6439933771717042 1.0000 C C25 1.0 0.6344810582132326 0.7502388871572607 0.41928773447435363 1.0000 H H10 1.0 0.5814992106411695 0.6966340979214246 0.3560346497888596 1.0000 C C26 1.0 0.6535494306573473 0.7694743703215413 0.5000358937199083 1.0000 H H11 1.0 0.6832799165199145 0.7996883863403271 0.5000413990485479 1.0000 H H12 1.0 0.6489541863759138 0.7654598948044111 0.6445380033359591 1.0000 H H13 1.0 0.6489792574005488 0.7654610296647006 0.3555325214164826 1.0000 C C27 1.0 0.3083782148978695 0.6916056075501661 0.5000017811763997 1.0000 C C28 1.0 0.28844900458947065 0.7115402438304217 0.5798251341367144 1.0000 C C29 1.0 0.28845496140409954 0.7115448672665755 0.4201782623304501 1.0000 C C30 1.0 0.25033612015921697 0.7496662673939185 0.5809301077101341 1.0000 F F1 1.0 0.306156269984981 0.6938119253536409 0.6584902640498519 1.0000 C C31 1.0 0.2503407343823191 0.7496651864027556 0.41908478741599925 1.0000 F F2 1.0 0.3061719412239478 0.6938392858405191 0.3415053613924552 1.0000 C C32 1.0 0.2312041052785258 0.7688106182168475 0.500003582578391 1.0000 F F3 1.0 0.23225101717691654 0.7677483014859547 0.6588800643185091 1.0000 F F4 1.0 0.23224798865272978 0.7677546925756807 0.34114679525604946 1.0000 F F5 1.0 0.1946598533639903 0.8053629371332363 0.49996565097221835 1.0000 C C33 1.0 0.30804700127189716 0.42222470640682985 0.49998977539010475 1.0000 C C34 1.0 0.2883012855701701 0.4031419061665864 0.4192552474684779 1.0000 C C35 1.0 0.28830619075342606 0.40311507167925403 0.5807067716516641 1.0000 C C36 1.0 0.24974720270136855 0.36551198917970795 0.41922608709398823 1.0000 H H14 1.0 0.3033406894183366 0.4185212215865541 0.356005326595847 1.0000 C C37 1.0 0.24974956143055568 0.36549045510305694 0.5807123360225305 1.0000 H H15 1.0 0.3033469180465013 0.41848686208935937 0.6439606592132487 1.0000 C C38 1.0 0.230519640965381 0.34642074754388236 0.4999626674921691 1.0000 H H16 1.0 0.20030217096053127 0.31669481426608176 0.4999571797479762 1.0000 H H17 1.0 0.2345261600829259 0.35099913698396984 0.6444679254661893 1.0000 H H18 1.0 0.2345266375343486 0.3510264451432515 0.3554637246607539 1.0000 C C39 1.0 0.5763878196116088 0.4235766063012204 0.49933873230182907 1.0000 C C40 1.0 0.6098458965964546 0.390112794977047 0.4989035735467206 1.0000 C C41 1.0 0.6486296714283409 0.3513152784352085 0.5000963893137665 1.0000 C C42 1.0 0.667466367605273 0.33249544785886337 0.5823669741547737 1.0000 C C43 1.0 0.6688491953162125 0.3310850524294199 0.4198098686047216 1.0000 C C44 1.0 0.7053929634502546 0.2945821407336252 0.5845422980957409 1.0000 H H19 1.0 0.6515087957702155 0.34844888007617675 0.6444203550155068 1.0000 C C45 1.0 0.7067001442365102 0.293247730445144 0.4222715518299994 1.0000 H H20 1.0 0.6542794143453728 0.3456770574565099 0.35578162791262996 1.0000 C C46 1.0 0.7252724597491571 0.2747088674557779 0.5042783456969215 1.0000 H H21 1.0 0.7198880916211625 0.2800717310338157 0.6487338178333685 1.0000 H H22 1.0 0.7231583673962285 0.27678394555361235 0.3609751213924705 1.0000 C C47 1.0 0.7656787862147917 0.2343176516455469 0.5011392191534392 1.0000 O O1 1.0 0.7839331014360238 0.21608518277110697 0.4326616327250893 1.0000 O O2 1.0 0.7811995063458691 0.2187941409071296 0.5840161307098399 1.0000 H H23 1.0 0.8075215054499468 0.19248693885831045 0.5710060335766385 1.0000