data_image0 _chemical_formula_structural C3H8C17N4ZnC4FCFCF3C4HCHCH3C4FCFCF3C6HCHCH2CO2H _chemical_formula_sum "C47 H18 N4 Zn1 F10 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 0.4167697701155383 0.720455153708115 0.4998243641422068 1.0000 C C2 1.0 0.4006886192173322 0.6671904522333756 0.49962719902521385 1.0000 C C3 1.0 0.3489483628714048 0.6509754150143525 0.5000305729738423 1.0000 H H1 1.0 0.2458922500657311 0.5047195906550614 0.500131653513222 1.0000 H H2 1.0 0.6402595190980137 0.6087574285964675 0.49988859783647716 1.0000 H H3 1.0 0.6399120952956813 0.5038785191274386 0.4994448179808877 1.0000 H H4 1.0 0.49522354645334005 0.7539494476368028 0.4996503151021183 1.0000 H H5 1.0 0.39072979578478195 0.7536859187376863 0.5002313036887188 1.0000 H H6 1.0 0.24615417634346412 0.609232995698209 0.4998917614274329 1.0000 H H7 1.0 0.4958630023715833 0.359887251233753 0.49921138879109356 1.0000 H H8 1.0 0.3910370121957413 0.35956573160335437 0.500451810174394 1.0000 C C4 1.0 0.4695413220491192 0.3928377683321813 0.4993922355909413 1.0000 C C5 1.0 0.4855442375634896 0.445989533729923 0.4992854576850849 1.0000 C C6 1.0 0.5375305805704245 0.462271800085895 0.498872627755418 1.0000 C C7 1.0 0.4168733467576502 0.39291316572007984 0.500007397456291 1.0000 C C8 1.0 0.40094567497536293 0.4462601848754877 0.5001759308642901 1.0000 C C9 1.0 0.46949991906843613 0.7204888774345716 0.4996036599892227 1.0000 C C10 1.0 0.3494569312909541 0.462792620199796 0.5002156272856375 1.0000 C C11 1.0 0.606936581980782 0.5828909093311068 0.49946250516442336 1.0000 C C12 1.0 0.4856294426649272 0.6672331915361056 0.49937940847417156 1.0000 C C13 1.0 0.5536274203565719 0.5988968567533068 0.4992895699724626 1.0000 C C14 1.0 0.6069715448973818 0.5302226625864097 0.4991856041805393 1.0000 C C15 1.0 0.5538022030136104 0.5142731441560526 0.4988817287003337 1.0000 C C16 1.0 0.5371957503989847 0.6504441375532678 0.49967892769947714 1.0000 C C17 1.0 0.2793779813812527 0.5831900934142042 0.5001492221826362 1.0000 C C18 1.0 0.33264449822699393 0.5992671177624228 0.5002628449787212 1.0000 C C19 1.0 0.27934448165464887 0.5304525490954349 0.5002194240270053 1.0000 C C20 1.0 0.332611324905481 0.5143316040007243 0.5003377034030163 1.0000 N N1 1.0 0.44324548727760904 0.63527255370307 0.499252894414903 1.0000 N N2 1.0 0.44348469209125474 0.47813650719236034 0.4998360605054627 1.0000 N N3 1.0 0.521693883969843 0.5563623646188361 0.49903635831868 1.0000 N N4 1.0 0.3645460088789723 0.5567060942006018 0.5003961671382008 1.0000 Zn Zn1 1.0 0.44308571943402947 0.5567396981688186 0.4996516307816604 1.0000 C C21 1.0 0.5780593315208958 0.690836309335906 0.5004102196212757 1.0000 C C22 1.0 0.598083054824344 0.710036616385577 0.580870647310964 1.0000 C C23 1.0 0.5980052235155053 0.7105483363500376 0.4203607228283112 1.0000 C C24 1.0 0.6363661827607492 0.7480276280753431 0.5821148877146836 1.0000 F F1 1.0 0.580342146852303 0.6916845813408371 0.6591878984515716 1.0000 C C25 1.0 0.6362715199435837 0.7485946626382503 0.41961368081310707 1.0000 F F2 1.0 0.5803025701041146 0.6923345861184689 0.3418795869288208 1.0000 C C26 1.0 0.6551970199899466 0.7672612242344339 0.5010819588768087 1.0000 F F3 1.0 0.6917796502705161 0.8036189471044608 0.502426041489161 1.0000 F F4 1.0 0.6555164071859725 0.766386238686626 0.6592573002555414 1.0000 F F5 1.0 0.6551985332783454 0.7669658437792689 0.34231063354940067 1.0000 C C27 1.0 0.30823327082734536 0.6917430433998848 0.500106085607082 1.0000 C C28 1.0 0.28878915010923184 0.711197355707544 0.5807953350978831 1.0000 C C29 1.0 0.28879355356269426 0.7112026910300459 0.4194113390365531 1.0000 C C30 1.0 0.2507048036245281 0.7493080202097564 0.5808536871324523 1.0000 H H9 1.0 0.3039633420155421 0.6960290509210195 0.6440527657834595 1.0000 C C31 1.0 0.25070192744254927 0.7493021148615351 0.41933338610456883 1.0000 H H10 1.0 0.3039571671424721 0.6960351388779592 0.3561454078746332 1.0000 C C32 1.0 0.2315704781057063 0.7684363717639099 0.5000909823909581 1.0000 H H11 1.0 0.23582816550301852 0.7641813218118075 0.6445970541387631 1.0000 H H12 1.0 0.23582574491646527 0.7641851747626708 0.35559341960422514 1.0000 H H13 1.0 0.20160164183003848 0.7984045307295217 0.5000790548878388 1.0000 C C33 1.0 0.3091406785028333 0.421906320299562 0.49983973969390016 1.0000 C C34 1.0 0.28988439204058575 0.4018916542843148 0.4194494037096938 1.0000 C C35 1.0 0.2895873222070869 0.40199478883117634 0.5800175723437423 1.0000 C C36 1.0 0.2519501213450071 0.3635406008559837 0.4183502276539831 1.0000 F F6 1.0 0.30814557036790013 0.41973995758951765 0.3411475533066925 1.0000 C C37 1.0 0.2516363128854463 0.3636701939114586 0.5808546114382346 1.0000 F F7 1.0 0.30779110298993134 0.4197907325114671 0.6584301080620227 1.0000 C C38 1.0 0.23296742157202355 0.3446426216861459 0.4995265535736547 1.0000 F F8 1.0 0.196857200339668 0.30780229090128547 0.4991448072072505 1.0000 F F9 1.0 0.23313198488075718 0.34471241084953297 0.658021902160283 1.0000 F F10 1.0 0.23344703579975834 0.34450329019225573 0.3412204008115504 1.0000 C C39 1.0 0.57626463138719 0.4235653602240865 0.49923139357208807 1.0000 C C40 1.0 0.6097427771132609 0.390169310712787 0.5000363977288539 1.0000 C C41 1.0 0.6485205808199901 0.35140968735503103 0.5015687418441892 1.0000 C C42 1.0 0.6674341848804598 0.332517987303134 0.5837370728872301 1.0000 C C43 1.0 0.6685881872444926 0.3313337640564787 0.42105246273220265 1.0000 C C44 1.0 0.7053654339424407 0.2946169364143923 0.5853770777463483 1.0000 H H14 1.0 0.6516744006043539 0.34828952372627503 0.6461094816986505 1.0000 C C45 1.0 0.7064331999493277 0.2934785744266079 0.4230989180822761 1.0000 H H15 1.0 0.6537995387882874 0.3461114637522663 0.3572432927188985 1.0000 C C46 1.0 0.7251068714899941 0.2748600220735371 0.504984542076001 1.0000 H H16 1.0 0.7200575963922168 0.2799648224745251 0.649320198650934 1.0000 H H17 1.0 0.7227341182780678 0.27715181029619607 0.3614804952818019 1.0000 C C47 1.0 0.7655115932424428 0.23448159918235775 0.5021408150766437 1.0000 O O1 1.0 0.783686990802265 0.2163096569257896 0.43360833865136883 1.0000 O O2 1.0 0.780859990873993 0.21913740686549393 0.5852096842053093 1.0000 H H18 1.0 0.8072575923967259 0.19277893721346362 0.5729342847322078 1.0000