#------------------------------------------------------------------------------ #$Date: 2017-04-25 05:03:27 +0300 (Tue, 25 Apr 2017) $ #$Revision: 195737 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042760.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7042760 loop_ _publ_author_name 'Kondo, Atsushi' 'Suzuki, Takayuki' 'Kotani, Ryosuke' 'Maeda, Kazuyuki' _publ_section_title ; Liquid/Vapor-Induced Reversible Dynamic Structural Transformation of a Three-Dimensional Cu-based MOF to a One-Dimensional MOF Showing Gate Adsorption ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C7DT01126A _journal_year 2017 _chemical_formula_sum 'C26 H28 B2 Cu F8 N4' _chemical_formula_weight 633.68 _chemical_name_systematic ; ? ; _space_group_crystal_system orthorhombic _space_group_IT_number 52 _space_group_name_Hall '-P 2a 2bc' _space_group_name_H-M_alt 'P n n a' _symmetry_space_group_name_Hall '-P 2a 2bc' _symmetry_space_group_name_H-M 'P n n a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2013 _audit_update_record ; 2017-04-20 deposited with the CCDC. 2017-04-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.2943(3) _cell_length_b 16.7239(3) _cell_length_c 10.50200(10) _cell_measurement_temperature 173 _cell_volume 2861.84(8) _computing_cell_refinement PROCESS-AUTO _computing_data_collection PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 173 _diffrn_detector_area_resol_mean 10.00 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type Rigaku _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54187 _diffrn_reflns_av_R_equivalents 0.0819 _diffrn_reflns_av_unetI/netI 0.0306 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 41723 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 67.687 _diffrn_reflns_theta_max 68.218 _diffrn_reflns_theta_min 4.973 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.759 _exptl_absorpt_correction_T_max 0.7783 _exptl_absorpt_correction_T_min 0.6204 _exptl_absorpt_correction_type numerical _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.471 _exptl_crystal_description prism _exptl_crystal_F_000 1292 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.150 _refine_diff_density_max 0.615 _refine_diff_density_min -0.420 _refine_diff_density_rms 0.060 _refine_ls_extinction_coef 0.00060(14) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 216 _refine_ls_number_reflns 2627 _refine_ls_number_restraints 19 _refine_ls_restrained_S_all 1.140 _refine_ls_R_factor_all 0.0501 _refine_ls_R_factor_gt 0.0441 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+1.8204P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1206 _refine_ls_wR_factor_ref 0.1262 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2249 _reflns_number_total 2627 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt01126a2.cif _cod_data_source_block shelx _cod_database_code 7042760 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.620 _shelx_estimated_absorpt_t_max 0.778 _shelxl_version_number 2013-4 _shelx_res_file ; TITL MaedaLab_150521_1_ CELL 1.54187 16.2943 16.7239 10.5020 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0003 0.0001 0.000 0.000 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, 1/2 + Z SYMM 1/2 - X, - Y, Z SFAC CU B F N C H UNIT 4 8 32 16 104 112 MERG 2 SHEL 99999.000000 0.000000 DFIX B1A F1 1.38 0.005 DFIX B1A F2 1.38 0.005 DFIX B1A F3A 1.38 0.005 DFIX B1A F4A 1.38 0.005 DFIX B1B F1 1.38 0.005 DFIX B1B F2 1.38 0.005 DFIX B1B F3B 1.38 0.005 DFIX B1B F4B 1.38 0.005 DFIX F1 F2 2.20 0.01 DFIX F2 F3A 2.20 0.01 DFIX F2 F4A 2.20 0.01 DFIX F2 F3B 2.20 0.01 DFIX F2 F4B 2.20 0.01 DFIX F1 F3A 2.20 0.01 DFIX F1 F3B 2.20 0.01 DFIX F1 F4A 2.20 0.01 DFIX F1 F4B 2.20 0.01 DFIX F3A F4A 2.20 0.01 DFIX F3B F4B 2.20 0.01 FMAP 2 PLAN 5 SIZE 0.150 0.250 0.300 ACTA BOND $H CONF LIST 4 WPDB -2 L.S. 50 TEMP 23.00 WGHT 0.069900 1.820400 EXTI 0.000601 FVAR 0.55546 0.47830 CU1 1 0.000000 0.500000 0.500000 10.50000 0.03542 0.03122 = 0.03021 -0.00484 -0.00580 0.00501 F1 3 0.091915 0.544190 0.324588 11.00000 0.05568 0.05060 = 0.04026 0.00582 0.00292 -0.00542 F3A 3 0.178946 0.637691 0.259368 21.00000 0.14127 0.13492 = 0.09502 -0.01641 0.00375 -0.10654 F4B 3 0.108224 0.652232 0.194616 -21.00000 0.14149 0.04615 = 0.11607 0.03039 0.06558 0.03161 F2 3 0.148604 0.531928 0.128073 11.00000 0.14148 0.07481 = 0.04702 -0.01170 0.01873 0.01210 N1 4 0.081354 0.543710 0.627970 11.00000 0.03730 0.03413 = 0.03288 -0.00314 -0.00601 0.00153 N2 4 0.055185 0.390985 0.496400 11.00000 0.04010 0.03564 = 0.03112 -0.00326 -0.00336 0.00588 C1 5 0.057658 0.555677 0.748208 11.00000 0.04274 0.06281 = 0.03544 -0.00149 -0.00104 -0.00757 AFIX 43 H1 6 0.006144 0.537367 0.772773 11.00000 -1.20000 AFIX 0 C2 5 0.105312 0.593548 0.837330 11.00000 0.04914 0.06341 = 0.02982 -0.00409 -0.00189 -0.00577 AFIX 43 H2 6 0.085846 0.600275 0.919883 11.00000 -1.20000 AFIX 0 C3 5 0.182076 0.621688 0.804765 11.00000 0.04612 0.03091 = 0.03507 -0.00035 -0.00689 0.00000 C4 5 0.207346 0.607904 0.681140 11.00000 0.04547 0.05904 = 0.04069 -0.00605 0.00094 -0.01235 AFIX 43 H4 6 0.259132 0.624631 0.655132 11.00000 -1.20000 AFIX 0 C5 5 0.156317 0.569498 0.595948 11.00000 0.04598 0.05739 = 0.03489 -0.01031 0.00203 -0.00408 AFIX 43 H5 6 0.174713 0.561223 0.513162 11.00000 -1.20000 AFIX 0 C6 5 0.017765 0.328340 0.550725 11.00000 0.05525 0.04296 = 0.05596 0.00520 0.01441 0.01004 AFIX 43 H6 6 -0.029009 0.337692 0.599238 11.00000 -1.20000 AFIX 0 C7 5 0.045044 0.250859 0.538366 11.00000 0.05942 0.03969 = 0.06038 0.00956 0.00701 0.00766 AFIX 43 H7 6 0.016881 0.209432 0.578123 11.00000 -1.20000 AFIX 0 C8 5 0.114062 0.234626 0.467118 11.00000 0.04671 0.03786 = 0.03677 -0.00388 -0.01420 0.01044 C9 5 0.153887 0.299482 0.413095 11.00000 0.04390 0.04466 = 0.03590 -0.00410 -0.00116 0.01095 AFIX 43 H9 6 0.201562 0.291663 0.366026 11.00000 -1.20000 AFIX 0 C10 5 0.122983 0.375648 0.428965 11.00000 0.04222 0.03822 = 0.03750 0.00026 -0.00313 0.00254 AFIX 43 H10 6 0.150509 0.418168 0.391107 11.00000 -1.20000 AFIX 0 C11 5 0.235520 0.663467 0.900858 11.00000 0.05292 0.03756 = 0.03657 -0.00314 -0.00619 -0.00575 AFIX 23 H11A 6 0.203950 0.672818 0.977734 11.00000 -1.20000 H11B 6 0.251790 0.715074 0.867094 11.00000 -1.20000 AFIX 0 C12 5 0.311986 0.615951 0.934430 11.00000 0.05120 0.03528 = 0.04777 -0.00017 -0.01228 -0.00746 AFIX 23 H12A 6 0.349090 0.616177 0.862203 11.00000 -1.20000 H12B 6 0.296668 0.560909 0.951268 11.00000 -1.20000 AFIX 0 C13 5 0.143380 0.149896 0.448911 11.00000 0.06023 0.03671 = 0.04909 -0.00813 -0.01901 0.01545 AFIX 23 H13A 6 0.180140 0.148139 0.376315 11.00000 -1.20000 H13B 6 0.096563 0.116164 0.429694 11.00000 -1.20000 AFIX 0 B1A 2 0.124062 0.582584 0.220162 21.00000 0.06241 0.04861 = 0.04029 0.00400 -0.00044 0.00474 F4A 3 0.059601 0.621583 0.165955 21.00000 0.11611 0.15044 = 0.07313 0.06255 0.01642 0.07058 F3B 3 0.214795 0.588548 0.281664 -21.00000 0.03703 0.21538 = 0.07257 -0.01469 0.00112 -0.02790 B1B 2 0.138679 0.580156 0.230278 -21.00000 0.03303 0.03083 = 0.03923 -0.00873 0.01394 -0.00473 HKLF 4 REM MaedaLab_150521_1_ REM R1 = 0.0441 for 2249 Fo > 4sig(Fo) and 0.0501 for all 2627 data REM 216 parameters refined using 19 restraints END WGHT 0.0699 1.8204 REM Highest difference peak 0.615, deepest hole -0.420, 1-sigma level 0.060 Q1 1 0.0347 0.5024 0.5886 11.00000 0.05 0.62 Q2 1 0.0341 0.5006 0.4197 11.00000 0.05 0.57 Q3 1 0.0995 0.5634 0.1317 11.00000 0.05 0.44 Q4 1 0.1906 0.5492 0.1954 11.00000 0.05 0.35 Q5 1 0.1497 0.6504 0.2503 11.00000 0.05 0.26 ; _shelx_res_checksum 53804 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, -y, z' '-x, -y, -z' 'x, -y-1/2, -z-1/2' '-x-1/2, y-1/2, -z-1/2' 'x-1/2, y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy Cu1 Cu 0.0000 0.5000 0.5000 0.0323(2) Uani 1 2 d S . P F1 F 0.09192(9) 0.54419(8) 0.32459(13) 0.0488(4) Uani 1 1 d D . . F3A F 0.1789(8) 0.6377(6) 0.2594(6) 0.124(5) Uani 0.478(15) 1 d D . P F4B F 0.1082(7) 0.6522(3) 0.1946(7) 0.101(3) Uani 0.522(15) 1 d D . P F2 F 0.14860(15) 0.53193(12) 0.12807(16) 0.0878(7) Uani 1 1 d D . . N1 N 0.08135(11) 0.54371(11) 0.62797(17) 0.0348(4) Uani 1 1 d . . . N2 N 0.05519(12) 0.39099(11) 0.49640(16) 0.0356(4) Uani 1 1 d . . . C1 C 0.05766(16) 0.55568(17) 0.7482(2) 0.0470(6) Uani 1 1 d . . . H1 H 0.0061 0.5374 0.7728 0.056 Uiso 1 1 calc R U . C2 C 0.10531(16) 0.59355(16) 0.8373(2) 0.0475(6) Uani 1 1 d . . . H2 H 0.0858 0.6003 0.9199 0.057 Uiso 1 1 calc R U . C3 C 0.18208(15) 0.62169(13) 0.8048(2) 0.0374(5) Uani 1 1 d . . . C4 C 0.20735(17) 0.60790(16) 0.6811(2) 0.0484(6) Uani 1 1 d . . . H4 H 0.2591 0.6246 0.6551 0.058 Uiso 1 1 calc R U . C5 C 0.15632(15) 0.56950(16) 0.5959(2) 0.0461(6) Uani 1 1 d . . . H5 H 0.1747 0.5612 0.5132 0.055 Uiso 1 1 calc R U . C6 C 0.01776(18) 0.32834(16) 0.5507(3) 0.0514(7) Uani 1 1 d . . . H6 H -0.0290 0.3377 0.5992 0.062 Uiso 1 1 calc R U . C7 C 0.04504(18) 0.25086(16) 0.5384(3) 0.0532(7) Uani 1 1 d . . . H7 H 0.0169 0.2094 0.5781 0.064 Uiso 1 1 calc R U . C8 C 0.11406(15) 0.23463(14) 0.4671(2) 0.0404(6) Uani 1 1 d . . . C9 C 0.15389(15) 0.29948(14) 0.4131(2) 0.0415(6) Uani 1 1 d . . . H9 H 0.2016 0.2917 0.3660 0.050 Uiso 1 1 calc R U . C10 C 0.12298(14) 0.37565(14) 0.4290(2) 0.0393(5) Uani 1 1 d . . . H10 H 0.1505 0.4182 0.3911 0.047 Uiso 1 1 calc R U . C11 C 0.23552(16) 0.66347(15) 0.9009(2) 0.0424(6) Uani 1 1 d . . . H11A H 0.2039 0.6728 0.9777 0.051 Uiso 1 1 calc R U . H11B H 0.2518 0.7151 0.8671 0.051 Uiso 1 1 calc R U . C12 C 0.31199(16) 0.61595(14) 0.9344(3) 0.0448(6) Uani 1 1 d . . . H12A H 0.3491 0.6162 0.8622 0.054 Uiso 1 1 calc R U . H12B H 0.2967 0.5609 0.9513 0.054 Uiso 1 1 calc R U . C13 C 0.14338(18) 0.14990(14) 0.4489(3) 0.0487(6) Uani 1 1 d . . . H13A H 0.1801 0.1481 0.3763 0.058 Uiso 1 1 calc R U . H13B H 0.0966 0.1162 0.4297 0.058 Uiso 1 1 calc R U . B1A B 0.1241(4) 0.5826(3) 0.2202(4) 0.050(3) Uani 0.478(15) 1 d D . P F4A F 0.0596(7) 0.6216(7) 0.1660(6) 0.113(4) Uani 0.478(15) 1 d D . P F3B F 0.2148(3) 0.5885(7) 0.2817(5) 0.108(3) Uani 0.522(15) 1 d D . P B1B B 0.1387(3) 0.5802(3) 0.2303(4) 0.034(2) Uani 0.522(15) 1 d D . P loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0354(3) 0.0312(3) 0.0302(3) -0.00484(17) -0.00580(17) 0.00501(17) F1 0.0557(9) 0.0506(8) 0.0403(8) 0.0058(6) 0.0029(6) -0.0054(7) F3A 0.141(9) 0.135(8) 0.095(4) -0.016(5) 0.004(5) -0.107(7) F4B 0.141(7) 0.046(3) 0.116(5) 0.030(3) 0.066(5) 0.032(3) F2 0.1415(19) 0.0748(12) 0.0470(10) -0.0117(9) 0.0187(11) 0.0121(13) N1 0.0373(10) 0.0341(9) 0.0329(10) -0.0031(7) -0.0060(8) 0.0015(8) N2 0.0401(11) 0.0356(10) 0.0311(9) -0.0033(7) -0.0034(8) 0.0059(8) C1 0.0427(13) 0.0628(16) 0.0354(12) -0.0015(11) -0.0010(11) -0.0076(12) C2 0.0491(14) 0.0634(16) 0.0298(12) -0.0041(11) -0.0019(10) -0.0058(12) C3 0.0461(13) 0.0309(11) 0.0351(12) -0.0004(9) -0.0069(10) 0.0000(9) C4 0.0455(14) 0.0590(15) 0.0407(13) -0.0060(11) 0.0009(11) -0.0124(12) C5 0.0460(14) 0.0574(15) 0.0349(12) -0.0103(11) 0.0020(10) -0.0041(11) C6 0.0553(15) 0.0430(14) 0.0560(16) 0.0052(13) 0.0144(13) 0.0100(12) C7 0.0594(17) 0.0397(13) 0.0604(17) 0.0096(12) 0.0070(14) 0.0077(12) C8 0.0467(13) 0.0379(12) 0.0368(12) -0.0039(10) -0.0142(11) 0.0104(10) C9 0.0439(13) 0.0447(13) 0.0359(12) -0.0041(10) -0.0012(10) 0.0110(10) C10 0.0422(13) 0.0382(12) 0.0375(12) 0.0003(9) -0.0031(10) 0.0025(10) C11 0.0529(14) 0.0376(12) 0.0366(13) -0.0031(10) -0.0062(11) -0.0057(10) C12 0.0512(14) 0.0353(12) 0.0478(14) -0.0002(10) -0.0123(12) -0.0075(10) C13 0.0602(16) 0.0367(13) 0.0491(14) -0.0081(11) -0.0190(13) 0.0154(11) B1A 0.062(5) 0.049(7) 0.040(6) 0.004(5) 0.000(4) 0.005(4) F4A 0.116(6) 0.150(7) 0.073(3) 0.063(4) 0.016(4) 0.071(6) F3B 0.037(2) 0.215(9) 0.073(3) -0.015(4) 0.0011(19) -0.028(3) B1B 0.033(3) 0.031(5) 0.039(4) -0.009(3) 0.014(3) -0.005(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 N1 Cu1 N1 180.0 5_566 . N1 Cu1 N2 87.33(7) 5_566 . N1 Cu1 N2 92.67(7) . . N1 Cu1 N2 92.67(7) 5_566 5_566 N1 Cu1 N2 87.33(7) . 5_566 N2 Cu1 N2 180.0 . 5_566 B1A F1 B1B 11.0(4) . . F3B F3A B1B 74.4(5) . . F3B F3A B1A 84.3(5) . . B1B F3A B1A 9.9(4) . . F3B F3A F4B 137.2(6) . . B1B F3A F4B 63.5(4) . . B1A F3A F4B 53.7(3) . . F4A F4B B1A 75.1(4) . . F4A F4B B1B 85.2(5) . . B1A F4B B1B 10.1(4) . . F4A F4B F3A 137.5(5) . . B1A F4B F3A 62.7(4) . . B1B F4B F3A 52.6(4) . . B1A F2 B1B 11.2(4) . . C1 N1 C5 116.9(2) . . C1 N1 Cu1 119.51(16) . . C5 N1 Cu1 123.18(16) . . C10 N2 C6 116.8(2) . . C10 N2 Cu1 123.18(16) . . C6 N2 Cu1 119.47(17) . . N1 C1 C2 123.4(2) . . N1 C1 H1 118.3 . . C2 C1 H1 118.3 . . C1 C2 C3 120.1(2) . . C1 C2 H2 119.9 . . C3 C2 H2 119.9 . . C2 C3 C4 116.5(2) . . C2 C3 C11 121.1(2) . . C4 C3 C11 122.4(2) . . C5 C4 C3 120.5(2) . . C5 C4 H4 119.8 . . C3 C4 H4 119.8 . . N1 C5 C4 122.5(2) . . N1 C5 H5 118.8 . . C4 C5 H5 118.8 . . N2 C6 C7 123.3(3) . . N2 C6 H6 118.3 . . C7 C6 H6 118.3 . . C6 C7 C8 120.0(3) . . C6 C7 H7 120.0 . . C8 C7 H7 120.0 . . C7 C8 C9 116.8(2) . . C7 C8 C13 120.8(2) . . C9 C8 C13 122.4(2) . . C10 C9 C8 120.2(2) . . C10 C9 H9 119.9 . . C8 C9 H9 119.9 . . N2 C10 C9 122.9(2) . . N2 C10 H10 118.6 . . C9 C10 H10 118.6 . . C3 C11 C12 112.8(2) . . C3 C11 H11A 109.0 . . C12 C11 H11A 109.0 . . C3 C11 H11B 109.0 . . C12 C11 H11B 109.0 . . H11A C11 H11B 107.8 . . C11 C12 C13 112.4(2) . 7_667 C11 C12 H12A 109.1 . . C13 C12 H12A 109.1 7_667 . C11 C12 H12B 109.1 . . C13 C12 H12B 109.1 7_667 . H12A C12 H12B 107.9 . . C8 C13 C12 113.4(2) . 7_657 C8 C13 H13A 108.9 . . C12 C13 H13A 108.9 7_657 . C8 C13 H13B 108.9 . . C12 C13 H13B 108.9 7_657 . H13A C13 H13B 107.7 . . F4B B1A F2 120.3(4) . . F4B B1A F3A 63.6(5) . . F2 B1A F3A 116.9(5) . . F4B B1A F4A 44.7(4) . . F2 B1A F4A 103.3(4) . . F3A B1A F4A 108.2(5) . . F4B B1A F1 122.7(4) . . F2 B1A F1 113.1(3) . . F3A B1A F1 109.2(4) . . F4A B1A F1 105.3(4) . . F4B B1A F3B 102.8(5) . . F2 B1A F3B 93.1(4) . . F3A B1A F3B 39.6(4) . . F4A B1A F3B 147.5(5) . . F1 B1A F3B 93.4(4) . . F4B F4A B1A 60.2(4) . . F4B F4A B1B 57.0(3) . . B1A F4A B1B 3.2(3) . . F3A F3B B1B 58.5(3) . . F3A F3B B1A 56.1(3) . . B1B F3B B1A 2.4(3) . . F3A B1B F2 127.8(5) . . F3A B1B F4B 63.8(5) . . F2 B1B F4B 110.8(4) . . F3A B1B F3B 47.1(5) . . F2 B1B F3B 105.5(4) . . F4B B1B F3B 110.6(5) . . F3A B1B F1 117.7(4) . . F2 B1B F1 112.0(3) . . F4B B1B F1 112.4(4) . . F3B B1B F1 105.2(4) . . F3A B1B F4A 101.5(5) . . F2 B1B F4A 91.1(4) . . F4B B1B F4A 37.8(3) . . F3B B1B F4A 148.4(5) . . F1 B1B F4A 92.7(4) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cu1 N1 2.0242(18) 5_566 Cu1 N1 2.0243(18) . Cu1 N2 2.0332(18) . Cu1 N2 2.0332(18) 5_566 F1 B1A 1.375(4) . F1 B1B 1.387(4) . F3A F3B 1.035(9) . F3A B1B 1.204(6) . F3A B1A 1.349(4) . F3A F4B 1.360(9) . F4B F4A 0.990(8) . F4B B1A 1.223(7) . F4B B1B 1.356(4) . F2 B1A 1.346(4) . F2 B1B 1.352(4) . N1 C1 1.336(3) . N1 C5 1.338(3) . N2 C10 1.337(3) . N2 C6 1.340(3) . C1 C2 1.371(3) . C1 H1 0.9300 . C2 C3 1.379(3) . C2 H2 0.9300 . C3 C4 1.381(3) . C3 C11 1.505(3) . C4 C5 1.380(3) . C4 H4 0.9300 . C5 H5 0.9300 . C6 C7 1.376(4) . C6 H6 0.9300 . C7 C8 1.378(4) . C7 H7 0.9300 . C8 C9 1.385(4) . C8 C13 1.508(3) . C9 C10 1.380(3) . C9 H9 0.9300 . C10 H10 0.9300 . C11 C12 1.519(4) . C11 H11A 0.9700 . C11 H11B 0.9700 . C12 C13 1.534(3) 7_667 C12 H12A 0.9700 . C12 H12B 0.9700 . C13 C12 1.534(3) 7_657 C13 H13A 0.9700 . C13 H13B 0.9700 . B1A F4A 1.361(5) . B1A F3B 1.616(7) . F4A B1B 1.611(7) . F3B B1B 1.360(5) . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_4 F3B F3A F4B F4A 20.1(19) . B1B F3A F4B F4A 8.6(11) . B1A F3A F4B F4A 7.1(10) . F3B F3A F4B B1A 13.0(11) . B1B F3A F4B B1A 1.5(3) . F3B F3A F4B B1B 11.5(10) . B1A F3A F4B B1B -1.5(3) . C5 N1 C1 C2 1.1(4) . Cu1 N1 C1 C2 -172.1(2) . N1 C1 C2 C3 0.1(4) . C1 C2 C3 C4 -1.3(4) . C1 C2 C3 C11 180.0(2) . C2 C3 C4 C5 1.5(4) . C11 C3 C4 C5 -179.9(2) . C1 N1 C5 C4 -1.0(4) . Cu1 N1 C5 C4 172.0(2) . C3 C4 C5 N1 -0.3(4) . C10 N2 C6 C7 -1.0(4) . Cu1 N2 C6 C7 171.1(2) . N2 C6 C7 C8 -0.1(5) . C6 C7 C8 C9 1.4(4) . C6 C7 C8 C13 -178.0(3) . C7 C8 C9 C10 -1.7(4) . C13 C8 C9 C10 177.8(2) . C6 N2 C10 C9 0.8(4) . Cu1 N2 C10 C9 -171.06(18) . C8 C9 C10 N2 0.6(4) . C2 C3 C11 C12 112.9(3) . C4 C3 C11 C12 -65.7(3) . C3 C11 C12 C13 -168.2(2) 7_667 C7 C8 C13 C12 -77.0(3) 7_657 C9 C8 C13 C12 103.6(3) 7_657 F4A F4B B1A F2 77.8(7) . B1B F4B B1A F2 -100.2(17) . F3A F4B B1A F2 -107.2(6) . F4A F4B B1A F3A -175.0(7) . B1B F4B B1A F3A 6.9(16) . B1B F4B B1A F4A -178.0(17) . F3A F4B B1A F4A 175.0(7) . F4A F4B B1A F1 -78.3(7) . B1B F4B B1A F1 103.7(17) . F3A F4B B1A F1 96.8(6) . F4A F4B B1A F3B 179.2(6) . B1B F4B B1A F3B 1.1(14) . F3A F4B B1A F3B -5.8(5) . B1B F2 B1A F4B 116.7(17) . B1B F2 B1A F3A 43.0(14) . B1B F2 B1A F4A 161.6(17) . B1B F2 B1A F1 -85.1(15) . B1B F2 B1A F3B 9.9(14) . F3B F3A B1A F4B -171.1(7) . B1B F3A B1A F4B -172.0(18) . F3B F3A B1A F2 -58.8(7) . B1B F3A B1A F2 -59.7(16) . F4B F3A B1A F2 112.3(6) . F3B F3A B1A F4A -174.8(6) . B1B F3A B1A F4A -175.7(18) . F4B F3A B1A F4A -3.7(5) . F3B F3A B1A F1 71.1(7) . B1B F3A B1A F1 70.2(16) . F4B F3A B1A F1 -117.7(5) . B1B F3A B1A F3B -0.9(16) . F4B F3A B1A F3B 171.1(7) . B1B F1 B1A F4B -118.3(17) . B1B F1 B1A F2 84.1(15) . B1B F1 B1A F3A -47.9(14) . B1B F1 B1A F4A -163.8(17) . B1B F1 B1A F3B -10.8(13) . B1B F4B F4A B1A 0.3(3) . F3A F4B F4A B1A -6.5(10) . B1A F4B F4A B1B -0.3(3) . F3A F4B F4A B1B -6.9(9) . F2 B1A F4A F4B -119.9(6) . F3A B1A F4A F4B 4.7(7) . F1 B1A F4A F4B 121.3(6) . F3B B1A F4A F4B -1.5(10) . F4B B1A F4A B1B 5(4) . F2 B1A F4A B1B -115(4) . F3A B1A F4A B1B 10(4) . F1 B1A F4A B1B 126(5) . F3B B1A F4A B1B 4(4) . B1A F3A F3B B1B -0.2(3) . F4B F3A F3B B1B -10.7(9) . B1B F3A F3B B1A 0.2(3) . F4B F3A F3B B1A -10.5(9) . F4B B1A F3B F3A 8.2(7) . F2 B1A F3B F3A 130.2(6) . F4A B1A F3B F3A 9.2(10) . F1 B1A F3B F3A -116.4(6) . F4B B1A F3B B1B -175(6) . F2 B1A F3B B1B -53(6) . F3A B1A F3B B1B 177(6) . F4A B1A F3B B1B -174(6) . F1 B1A F3B B1B 60(6) . F3B F3A B1B F2 -75.1(8) . B1A F3A B1B F2 104.0(18) . F4B F3A B1B F2 96.8(7) . F3B F3A B1B F4B -171.9(7) . B1A F3A B1B F4B 7.2(16) . B1A F3A B1B F3B 179.1(17) . F4B F3A B1B F3B 171.9(7) . F3B F3A B1B F1 85.3(7) . B1A F3A B1B F1 -95.7(17) . F4B F3A B1B F1 -102.8(5) . F3B F3A B1B F4A -175.5(5) . B1A F3A B1B F4A 3.5(15) . F4B F3A B1B F4A -3.6(5) . B1A F2 B1B F3A -120.4(18) . B1A F2 B1B F4B -48.0(14) . B1A F2 B1B F3B -167.8(17) . B1A F2 B1B F1 78.3(15) . B1A F2 B1B F4A -15.0(14) . F4A F4B B1B F3A -174.2(8) . B1A F4B B1B F3A -172.2(17) . F4A F4B B1B F2 62.9(6) . B1A F4B B1B F2 64.8(15) . F3A F4B B1B F2 -123.0(6) . F4A F4B B1B F3B 179.5(6) . B1A F4B B1B F3B -178.6(18) . F3A F4B B1B F3B -6.3(6) . F4A F4B B1B F1 -63.2(7) . B1A F4B B1B F1 -61.3(15) . F3A F4B B1B F1 110.9(5) . B1A F4B B1B F4A 1.9(16) . F3A F4B B1B F4A 174.2(8) . B1A F3B B1B F3A -3(6) . F3A F3B B1B F2 127.6(6) . B1A F3B B1B F2 124(6) . F3A F3B B1B F4B 7.8(7) . B1A F3B B1B F4B 5(6) . F3A F3B B1B F1 -113.9(6) . B1A F3B B1B F1 -117(6) . F3A F3B B1B F4A 8.3(10) . B1A F3B B1B F4A 5(5) . B1A F1 B1B F3A 117.5(17) . B1A F1 B1B F2 -79.2(15) . B1A F1 B1B F4B 46.3(14) . B1A F1 B1B F3B 166.7(17) . B1A F1 B1B F4A 13.1(14) . F4B F4A B1B F3A 5.3(7) . B1A F4A B1B F3A -169(5) . F4B F4A B1B F2 -123.7(6) . B1A F4A B1B F2 62(4) . B1A F4A B1B F4B -175(5) . F4B F4A B1B F3B -0.9(10) . B1A F4A B1B F3B -176(5) . F4B F4A B1B F1 124.3(6) . B1A F4A B1B F1 -50(4) .