#------------------------------------------------------------------------------ #$Date: 2021-05-29 08:15:51 +0300 (Sat, 29 May 2021) $ #$Revision: 265612 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243843.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2243843 loop_ _publ_author_name 'Purdy, Andrew P.' 'Butcher, Ray J.' _publ_section_title ; Tetrakis[\m~2~-1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-olato]tetrakis(\m~3~-2-methylpropan-2-olato)octacopper(I) ; _journal_coeditor_code ZN2004 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 668 _journal_page_last 671 _journal_paper_doi 10.1107/S2056989021005429 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac '[Cu8 (C4 H9 O)4 (C4 F9 O)4]' _chemical_formula_moiety 'C32 H36 Cu8 F36 O8' _chemical_formula_sum 'C32 H36 Cu8 F36 O8' _chemical_formula_weight 1740.93 _chemical_name_systematic Tetrakis[\m~2~-1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-olato]tetrakis(\m~3~-2-methylpropan-2-olato)octacopper(I) _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 101.0040(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.3302(2) _cell_length_b 19.5926(5) _cell_length_c 13.1516(3) _cell_measurement_reflns_used 9832 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 36.30 _cell_measurement_theta_min 2.61 _cell_volume 2612.88(10) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX2 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; SHELXTL (Sheldrick 2008) ; _computing_publication_material ; SHELXTL (Sheldrick 2008) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0320 _diffrn_reflns_av_unetI/netI 0.0342 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 39864 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 36.335 _diffrn_reflns_theta_min 2.529 _exptl_absorpt_coefficient_mu 3.364 _exptl_absorpt_correction_T_max 0.7471 _exptl_absorpt_correction_T_min 0.5811 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2016) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.213 _exptl_crystal_description 'thick needle' _exptl_crystal_F_000 1696 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.16 _refine_diff_density_max 1.251 _refine_diff_density_min -1.090 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 423 _refine_ls_number_reflns 12618 _refine_ls_number_restraints 138 _refine_ls_restrained_S_all 1.016 _refine_ls_R_factor_all 0.0609 _refine_ls_R_factor_gt 0.0398 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+4.7990P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0920 _refine_ls_wR_factor_ref 0.1027 _reflns_number_gt 9717 _reflns_number_total 12618 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zn2004sup1.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2243843 _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_hkl_file ; 2 0 0 37.24 0.67 -2 0 0 35.82 0.64 3 0 0 0.38 0.07 -3 0 0 0.22 0.05 4 0 0 62.93 1.20 -4 0 0 65.09 1.14 -5 0 0 0.08 0.06 5 0 0 0.03 0.08 6 0 0 186.15 3.28 -6 0 0 188.48 3.18 7 0 0 0.17 0.12 -7 0 0 0.16 0.09 -8 0 0 1.79 0.24 -8 0 0 2.70 0.22 8 0 0 2.40 0.25 -9 0 0 -0.09 0.17 9 0 0 0.49 0.18 -9 0 0 -0.01 0.12 -10 0 0 20.72 0.60 -10 0 0 21.58 0.76 10 0 0 21.16 0.74 -11 0 0 -0.01 0.24 -12 0 0 0.84 0.20 -12 0 0 0.83 0.33 -13 0 0 0.06 0.30 -13 0 0 -0.12 0.18 -14 0 0 0.24 0.21 -14 0 0 0.39 0.36 -15 0 0 -0.39 0.44 -16 0 0 1.44 0.47 -2 -1 0 80.21 1.38 2 -1 0 79.14 1.38 -2 -1 0 80.50 1.33 2 1 0 81.98 1.38 -2 1 0 80.66 1.36 3 -1 0 17.61 0.40 -3 -1 0 17.84 0.35 -3 1 0 17.55 0.37 3 1 0 18.06 0.40 -4 -1 0 2.34 0.12 4 -1 0 2.17 0.15 4 1 0 2.64 0.17 -4 1 0 2.62 0.14 5 -1 0 88.19 1.66 -5 -1 0 89.55 1.65 -5 -1 0 89.73 1.56 -5 1 0 90.41 1.79 5 1 0 90.10 1.66 6 -1 0 9.42 0.36 -6 -1 0 8.97 0.27 -6 -1 0 8.99 0.36 6 1 0 8.84 0.36 -6 1 0 8.86 0.30 7 -1 0 66.44 1.40 -7 -1 0 69.98 1.42 -7 -1 0 68.98 1.28 7 1 0 68.71 1.41 -7 1 0 69.39 1.31 -8 -1 0 16.52 0.57 8 -1 0 16.41 0.57 -8 -1 0 15.93 0.45 8 1 0 15.73 0.55 -8 1 0 16.44 0.48 9 -1 0 0.51 0.19 -9 -1 0 0.27 0.13 -9 -1 0 0.57 0.20 -9 1 0 0.45 0.20 -9 1 0 0.41 0.14 9 1 0 0.53 0.20 -10 -1 0 1.63 0.28 -10 -1 0 2.09 0.23 10 -1 0 2.38 0.30 -10 1 0 1.68 0.20 -10 1 0 1.71 0.30 11 -1 0 8.29 0.55 -11 -1 0 8.70 0.58 -11 -1 0 8.81 0.38 -11 1 0 8.91 0.58 -11 1 0 8.80 0.42 -12 -1 0 3.99 0.36 -12 -1 0 3.32 0.42 -12 1 0 3.53 0.44 -12 1 0 3.65 0.34 -13 -1 0 0.47 0.32 -13 -1 0 0.25 0.18 -13 1 0 1.00 0.23 -13 1 0 0.35 0.32 -14 -1 0 5.29 0.56 -14 1 0 6.08 0.46 -14 1 0 5.88 0.66 -15 -1 0 0.25 0.41 -15 1 0 1.80 0.77 -16 -1 0 0.65 0.43 -16 1 0 0.31 0.40 1 -2 0 66.40 1.16 -1 2 0 65.32 1.15 -2 -2 0 0.28 0.06 2 -2 0 0.48 0.06 -2 2 0 0.35 0.05 -3 -2 0 41.94 0.80 -3 -2 0 42.63 0.73 3 -2 0 42.14 0.81 -3 2 0 41.91 0.78 -4 -2 0 13.77 0.38 4 -2 0 13.21 0.37 -4 -2 0 12.77 0.28 4 2 0 13.69 0.37 -4 2 0 13.31 0.34 -5 -2 0 2.62 0.13 5 -2 0 2.41 0.20 -5 -2 0 2.59 0.19 -5 2 0 2.83 0.17 5 2 0 2.50 0.19 6 -2 0 0.38 0.12 -6 -2 0 0.34 0.08 -6 -2 0 0.24 0.12 -6 2 0 0.33 0.10 6 2 0 0.32 0.12 -7 -2 0 59.26 1.29 7 -2 0 56.84 1.24 -7 -2 0 58.48 1.24 -7 2 0 58.34 1.16 7 2 0 58.04 1.24 -8 -2 0 26.98 0.76 8 -2 0 26.57 0.75 -8 -2 0 25.50 0.60 -8 2 0 27.30 0.68 -9 -2 0 1.12 0.23 -9 -2 0 1.11 0.15 9 -2 0 1.27 0.23 -9 2 0 1.25 0.19 -10 -2 0 27.61 0.87 -10 -2 0 27.49 0.67 10 -2 0 26.68 0.86 -10 2 0 28.77 0.89 -10 2 0 26.90 0.83 -11 -2 0 0.14 0.14 11 -2 0 -0.05 0.22 -11 -2 0 0.34 0.27 -11 2 0 0.20 0.17 -11 2 0 0.36 0.27 -12 -2 0 21.09 0.87 -12 -2 0 20.59 0.60 12 -2 0 21.50 0.87 -12 2 0 22.05 0.70 -12 2 0 21.31 0.90 -13 -2 0 18.62 0.64 -13 -2 0 19.55 0.91 -13 2 0 19.76 0.93 -13 2 0 19.90 0.70 -14 -2 0 0.01 0.32 -14 2 0 0.41 0.25 -14 2 0 0.12 0.33 -15 -2 0 0.17 0.46 -15 2 0 0.01 0.25 -16 -2 0 0.22 0.44 -16 2 0 0.49 0.43 0 -3 0 0.08 0.04 0 3 0 0.02 0.03 -1 -3 0 83.50 1.41 1 -3 0 84.17 1.42 -1 3 0 84.15 1.41 1 3 0 81.18 1.36 2 -3 0 25.25 0.50 -2 -3 0 24.63 0.49 -2 3 0 24.61 0.49 -3 -3 0 9.48 0.27 3 -3 0 9.05 0.27 -3 3 0 8.93 0.25 -4 -3 0 95.98 1.72 4 -3 0 95.03 1.73 -4 -3 0 94.62 1.60 -4 3 0 97.82 1.89 -5 -3 0 53.30 0.96 -5 -3 0 55.09 1.09 5 -3 0 53.66 1.10 -5 3 0 55.99 1.06 -6 -3 0 40.90 0.91 6 -3 0 40.94 0.93 -6 -3 0 41.21 0.78 -6 3 0 42.96 0.88 7 -3 0 26.48 0.72 -7 -3 0 26.68 0.71 -7 -3 0 25.37 0.55 -7 3 0 26.81 0.65 8 -3 0 2.03 0.24 -8 -3 0 2.19 0.25 -8 -3 0 2.01 0.17 -8 3 0 2.14 0.24 9 -3 0 0.19 0.17 -9 -3 0 0.01 0.10 -9 -3 0 0.24 0.19 -9 3 0 0.07 0.14 -10 -3 0 0.33 0.13 10 -3 0 0.26 0.21 -10 -3 0 0.43 0.24 -10 3 0 0.32 0.17 11 -3 0 69.41 1.66 -11 -3 0 69.39 1.66 -11 -3 0 67.84 1.36 -11 3 0 69.05 1.49 -11 3 0 72.76 1.70 -12 -3 0 17.20 0.81 12 -3 0 17.65 0.79 -12 -3 0 15.49 0.51 -12 3 0 17.44 0.84 -12 3 0 17.99 0.65 -13 -3 0 14.38 0.80 13 -3 0 13.65 0.76 -13 3 0 13.69 0.60 -13 3 0 13.31 0.81 -14 -3 0 1.73 0.43 -14 3 0 2.16 0.45 -14 3 0 2.33 0.32 -15 -3 0 1.53 0.72 -15 3 0 -0.58 0.53 -15 3 0 1.18 0.31 -16 -3 0 1.41 0.47 -16 3 0 1.63 0.48 0 -4 0 15.26 0.33 0 4 0 14.91 0.30 1 -4 0 44.18 0.80 -1 -4 0 44.18 0.81 -1 4 0 43.45 0.79 1 4 0 44.26 0.74 2 -4 0 0.24 0.06 -2 -4 0 0.16 0.06 -2 4 0 0.18 0.05 -3 -4 0 41.56 0.81 3 -4 0 43.31 0.84 -3 4 0 41.86 0.81 -4 -4 0 0.61 0.10 4 -4 0 0.56 0.11 -4 4 0 0.47 0.10 5 -4 0 16.25 0.47 -5 -4 0 16.70 0.33 -5 -4 0 17.20 0.47 -5 4 0 16.71 0.45 -6 -4 0 134.42 2.44 -6 -4 0 134.40 2.26 6 -4 0 135.15 2.46 -6 4 0 136.59 2.40 -7 -4 0 0.94 0.17 -7 -4 0 1.61 0.13 7 -4 0 1.37 0.20 -7 4 0 1.32 0.17 -8 -4 0 0.59 0.10 8 -4 0 0.40 0.18 -8 -4 0 0.73 0.18 -8 4 0 0.72 0.17 9 -4 0 20.83 0.72 -9 -4 0 20.25 0.69 -9 -4 0 19.03 0.48 -9 4 0 21.44 0.72 10 -4 0 34.11 0.99 -10 -4 0 32.88 0.73 -10 -4 0 34.08 0.99 -10 4 0 33.81 0.88 -11 -4 0 0.36 0.27 -11 -4 0 0.15 0.14 11 -4 0 0.31 0.24 -11 4 0 0.06 0.20 12 -4 0 75.84 1.82 -12 -4 0 76.02 1.82 -12 -4 0 71.58 1.42 -12 4 0 71.20 1.62 -12 4 0 78.30 1.86 13 -4 0 2.65 0.42 -13 -4 0 3.14 0.45 -13 4 0 2.37 0.44 -13 4 0 2.88 0.33 14 -4 0 0.40 0.30 -14 -4 0 0.17 0.36 -14 4 0 0.32 0.36 -14 4 0 0.15 0.24 -15 -4 0 0.70 0.64 -15 4 0 0.20 0.28 -15 4 0 0.75 0.49 -16 -4 0 0.52 0.45 -16 4 0 0.43 0.41 0 -5 0 0.00 0.05 0 5 0 0.04 0.04 1 -5 0 2.07 0.12 -1 -5 0 2.02 0.13 1 5 0 1.96 0.08 -1 5 0 1.99 0.11 -2 -5 0 136.15 2.33 2 -5 0 138.61 2.34 -2 5 0 135.95 2.33 3 -5 0 0.16 0.09 -3 -5 0 0.18 0.08 -3 5 0 0.10 0.06 -4 -5 0 3.30 0.20 4 -5 0 4.09 0.22 -4 5 0 2.89 0.19 5 -5 0 67.67 1.32 -5 -5 0 66.15 1.30 -5 5 0 66.73 1.28 6 -5 0 0.29 0.12 -6 -5 0 -0.14 0.11 -6 5 0 0.05 0.11 -7 -5 0 9.98 0.42 7 -5 0 9.57 0.43 -7 5 0 9.79 0.39 -8 -5 0 13.55 0.53 -8 -5 0 12.65 0.32 8 -5 0 13.10 0.53 -8 5 0 13.60 0.48 -9 -5 0 0.27 0.09 9 -5 0 -0.05 0.17 -9 -5 0 0.25 0.20 -9 5 0 0.07 0.14 10 -5 0 1.44 0.28 -10 -5 0 1.21 0.28 -10 5 0 1.55 0.25 -11 -5 0 80.53 1.79 11 -5 0 76.96 1.79 -11 -5 0 72.25 1.39 -11 5 0 75.28 1.65 -12 -5 0 0.55 0.33 12 -5 0 0.59 0.29 -12 5 0 0.61 0.25 13 -5 0 5.94 0.59 -13 -5 0 4.04 0.49 -13 5 0 5.15 0.47 -13 5 0 4.36 0.52 14 -5 0 0.47 0.33 -14 -5 0 0.50 0.37 -14 5 0 0.66 0.27 -14 5 0 0.75 0.39 -15 5 0 1.63 0.33 -15 5 0 1.40 0.46 -16 -5 0 1.84 0.49 -16 5 0 0.71 0.33 -16 5 0 1.82 0.52 0 -6 0 17.64 0.40 0 6 0 17.02 0.36 -1 -6 0 164.79 2.86 1 -6 0 173.78 2.86 1 6 0 168.19 2.79 -1 6 0 169.83 2.84 -2 -6 0 1.48 0.14 2 -6 0 1.80 0.14 -2 6 0 1.84 0.13 2 6 0 1.85 0.07 -3 -6 0 18.92 0.63 3 -6 0 19.23 0.47 -3 6 0 18.85 0.46 4 -6 0 0.59 0.12 -4 -6 0 0.29 0.10 -4 6 0 0.44 0.10 5 -6 0 80.95 1.55 -5 -6 0 79.54 1.52 -5 6 0 79.24 1.51 -6 -6 0 0.59 0.14 6 -6 0 0.50 0.14 -6 6 0 0.59 0.12 -7 -6 0 31.75 0.81 7 -6 0 31.99 1.07 -7 6 0 30.40 0.77 8 -6 0 9.20 0.45 -8 -6 0 9.22 0.46 -8 6 0 9.23 0.44 -9 -6 0 21.33 0.73 9 -6 0 21.55 0.74 -9 6 0 21.82 0.68 -10 -6 0 36.29 1.05 10 -6 0 36.74 1.07 -10 6 0 37.72 0.98 -11 -6 0 0.04 0.28 11 -6 0 0.70 0.28 -11 6 0 0.70 0.21 -12 -6 0 12.35 0.72 12 -6 0 12.29 0.71 -12 6 0 11.79 0.60 13 -6 0 2.71 0.42 -13 -6 0 2.77 0.44 -13 6 0 2.82 0.42 -13 6 0 3.37 0.47 14 -6 0 0.13 0.30 -14 -6 0 -0.50 0.33 -14 6 0 0.28 0.25 -14 6 0 0.93 0.41 -15 -6 0 0.38 0.57 15 -6 0 0.50 0.33 -15 6 0 0.23 0.38 -15 6 0 0.57 0.30 -16 -6 0 0.29 0.40 -16 6 0 -0.11 0.34 -16 6 0 -0.15 0.41 0 -7 0 0.40 0.09 -1 -7 0 395.78 6.51 1 -7 0 395.07 6.50 1 7 0 395.03 6.43 -1 7 0 391.76 6.48 -2 -7 0 32.86 0.69 2 -7 0 32.30 0.74 -2 7 0 32.61 0.67 2 7 0 31.32 0.57 -3 -7 0 45.06 0.92 3 -7 0 46.69 0.93 -3 7 0 45.48 0.91 -4 -7 0 0.83 0.13 4 -7 0 0.94 0.13 -4 7 0 0.78 0.12 5 -7 0 0.57 0.13 -5 -7 0 0.45 0.13 -5 7 0 0.64 0.13 -6 -7 0 0.92 0.16 6 -7 0 0.79 0.16 -6 7 0 0.89 0.15 7 -7 0 18.48 0.61 -7 -7 0 18.29 0.59 -7 7 0 18.93 0.57 8 -7 0 54.74 1.29 -8 -7 0 56.40 1.27 -8 7 0 56.04 1.24 9 -7 0 12.52 0.58 -9 -7 0 12.92 0.58 -9 7 0 11.73 0.52 10 -7 0 0.01 0.20 -10 -7 0 -0.30 0.23 -10 7 0 0.21 0.18 -11 -7 0 4.52 0.51 11 -7 0 5.32 0.80 -11 7 0 4.72 0.43 -12 -7 0 -0.01 0.28 12 -7 0 0.33 0.29 -12 7 0 0.16 0.24 -13 -7 0 1.17 0.36 13 -7 0 1.61 0.36 -13 7 0 1.12 0.30 14 -7 0 0.72 0.32 -14 -7 0 0.46 0.37 -14 7 0 -0.30 0.30 -14 7 0 0.37 0.25 15 -7 0 0.33 0.35 -15 -7 0 0.45 0.40 -15 7 0 0.16 0.30 -15 7 0 -0.29 0.38 -16 -7 0 0.21 0.42 -16 7 0 -0.37 0.43 -16 7 0 -0.09 0.55 0 -8 0 601.97 9.90 0 8 0 607.30 9.85 -1 -8 0 105.65 1.89 1 8 0 106.10 1.80 -2 -8 0 35.08 0.93 2 -8 0 35.09 0.75 2 8 0 37.25 0.65 -2 8 0 35.49 0.74 -3 -8 0 55.32 1.10 3 -8 0 54.90 1.09 -3 8 0 55.82 1.09 4 -8 0 40.24 0.88 -4 -8 0 39.66 0.86 -4 8 0 39.65 0.86 -5 -8 0 19.82 0.55 5 -8 0 20.00 0.57 -5 8 0 20.03 0.55 -6 -8 0 32.69 0.81 6 -8 0 32.96 0.83 -6 8 0 32.98 0.80 -7 -8 0 0.03 0.15 7 -8 0 0.19 0.16 -7 8 0 0.51 0.16 -8 -8 0 -0.11 0.17 8 -8 0 0.15 0.17 -8 8 0 0.24 0.16 9 -8 0 4.85 0.42 -9 -8 0 5.99 0.45 -9 8 0 5.03 0.38 10 -8 0 1.82 0.31 -10 -8 0 1.77 0.31 -10 8 0 2.34 0.29 11 -8 0 1.77 0.35 -11 -8 0 1.70 0.35 -11 8 0 1.48 0.29 12 -8 0 0.44 0.29 -12 -8 0 0.39 0.31 13 -8 0 0.42 0.31 -13 -8 0 0.72 0.36 -13 8 0 0.42 0.28 -14 -8 0 0.78 0.39 14 -8 0 1.49 0.40 -14 8 0 1.29 0.41 -14 8 0 1.10 0.31 -15 -8 0 0.38 0.38 15 -8 0 0.66 0.37 -15 8 0 0.75 0.41 -15 8 0 -0.12 0.28 -16 -8 0 1.27 0.46 -16 8 0 0.14 0.41 -16 8 0 0.09 0.32 0 9 0 0.09 0.06 -1 -9 0 76.98 1.44 1 -9 0 75.85 1.43 -1 9 0 76.14 1.39 1 9 0 77.91 1.35 -2 -9 0 20.75 0.53 2 -9 0 21.22 0.52 2 9 0 19.95 0.41 -2 9 0 20.67 0.50 -3 -9 0 1.90 0.19 3 -9 0 1.98 0.19 -3 9 0 1.83 0.17 4 -9 0 3.74 0.24 -4 -9 0 3.57 0.24 -4 9 0 3.50 0.23 -5 -9 0 46.85 1.02 5 -9 0 46.85 1.04 -5 9 0 47.14 1.02 -6 -9 0 15.49 0.53 6 -9 0 16.10 0.60 -6 9 0 15.83 0.53 -7 -9 0 8.00 0.66 7 -9 0 8.04 0.42 -7 9 0 7.82 0.40 8 -9 0 5.79 0.42 -8 -9 0 5.74 0.41 -8 9 0 5.31 0.37 -9 -9 0 11.16 0.56 9 -9 0 11.01 0.57 -9 9 0 11.08 0.53 10 -9 0 8.31 0.56 -10 -9 0 7.73 0.55 -10 9 0 8.01 0.50 11 -9 0 0.18 0.26 -11 -9 0 0.43 0.30 -11 9 0 0.38 0.23 -12 -9 0 2.37 0.42 12 -9 0 2.25 0.39 -12 9 0 2.26 0.33 13 -9 0 2.01 0.41 -13 -9 0 1.79 0.42 -13 9 0 2.66 0.40 -14 -9 0 13.18 0.85 14 -9 0 13.30 0.86 -14 9 0 12.66 0.86 -14 9 0 12.34 0.71 -15 -9 0 0.47 0.42 15 -9 0 0.17 0.33 -15 9 0 0.60 0.41 -15 9 0 -0.62 0.29 -16 -9 0 0.44 0.46 16 -9 0 0.69 0.38 -16 9 0 -0.39 0.40 -16 9 0 -0.11 0.30 0 -10 0 0.79 0.12 0 10 0 0.39 0.09 1 -10 0 3.48 0.21 -1 -10 0 3.63 0.23 1 10 0 3.22 0.16 -1 10 0 3.30 0.19 2 -10 0 7.54 0.30 -2 -10 0 8.25 0.33 -2 10 0 7.16 0.28 2 10 0 7.64 0.22 -3 -10 0 0.51 0.13 3 -10 0 0.57 0.12 -3 10 0 0.30 0.10 -4 -10 0 0.63 0.14 4 -10 0 0.82 0.15 -4 10 0 0.76 0.14 -5 -10 0 0.82 0.16 5 -10 0 0.92 0.17 -5 10 0 1.01 0.17 6 -10 0 1.49 0.22 -6 -10 0 1.19 0.20 -6 10 0 1.35 0.20 -7 -10 0 12.07 0.51 7 -10 0 12.42 0.53 -7 10 0 12.68 0.50 8 -10 0 2.05 0.29 -8 -10 0 2.04 0.28 -8 10 0 2.61 0.28 9 -10 0 2.03 0.30 -9 -10 0 1.71 0.28 -9 10 0 1.68 0.27 10 -10 0 28.05 0.96 -10 -10 0 29.20 0.96 -10 10 0 29.11 0.92 11 -10 0 0.80 0.30 -11 -10 0 1.09 0.45 -11 10 0 0.58 0.30 12 -10 0 3.61 0.47 -12 -10 0 3.55 0.44 -12 10 0 2.94 0.39 -13 -10 0 30.22 1.12 13 -10 0 28.93 1.11 -13 10 0 27.49 1.02 -14 -10 0 2.95 0.52 15 -10 0 -0.22 0.33 -15 -10 0 0.00 0.44 -15 10 0 0.44 0.40 -15 10 0 -0.20 0.52 16 -10 0 0.22 0.37 -16 -10 0 -0.18 0.45 -16 10 0 0.72 0.43 -16 10 0 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9.23 0.38 1 -13 0 8.85 0.37 1 13 0 9.26 0.30 -1 13 0 9.07 0.33 -2 -13 0 68.96 1.40 2 -13 0 68.23 1.38 2 13 0 68.91 1.29 -2 13 0 67.79 1.35 -3 -13 0 48.45 1.08 3 -13 0 47.79 1.06 3 13 0 46.48 0.88 -3 13 0 46.67 1.03 4 -13 0 9.05 0.40 -4 -13 0 9.20 0.43 -4 13 0 7.85 0.45 5 -13 0 0.92 0.19 -5 -13 0 0.64 0.19 -5 13 0 0.80 0.18 6 -13 0 1.44 0.24 -6 -13 0 1.56 0.25 -6 13 0 1.35 0.23 -7 -13 0 17.59 0.65 7 -13 0 17.37 0.65 -7 13 0 17.31 0.64 -8 -13 0 11.17 0.56 8 -13 0 10.15 0.57 -8 13 0 11.26 0.56 -9 -13 0 -0.26 0.24 9 -13 0 -0.14 0.23 -9 13 0 0.12 0.22 -10 -13 0 13.93 0.72 10 -13 0 13.86 0.72 -10 13 0 14.28 0.68 -11 -13 0 31.22 1.10 11 -13 0 29.80 1.07 -11 13 0 29.32 1.02 -12 -13 0 0.68 0.39 12 -13 0 0.97 0.34 -12 13 0 0.63 0.30 13 -13 0 1.53 0.41 -13 -13 0 0.83 0.39 -13 13 0 1.28 0.35 14 -13 0 0.26 0.36 -15 -13 0 -0.17 0.45 15 -13 0 0.14 0.39 -15 13 0 -0.74 0.31 0 -14 0 0.60 0.16 0 14 0 0.99 0.14 -1 -14 0 134.60 2.50 1 -14 0 135.25 2.50 -1 14 0 136.76 2.45 1 14 0 139.17 2.40 2 -14 0 73.78 1.49 -2 -14 0 74.96 1.51 2 14 0 71.80 1.35 -2 14 0 74.33 1.46 3 -14 0 2.00 0.22 -3 -14 0 1.85 0.23 -3 14 0 2.36 0.25 3 14 0 2.15 0.16 4 -14 0 43.37 1.08 -4 -14 0 45.14 1.07 -4 14 0 45.21 1.04 -5 -14 0 13.71 0.86 5 -14 0 13.02 0.52 -5 14 0 12.54 0.51 -6 -14 0 15.62 0.61 6 -14 0 15.94 0.61 -6 14 0 16.22 0.60 7 -14 0 13.98 0.61 -7 -14 0 13.08 0.60 -7 14 0 13.93 0.58 8 -14 0 0.45 0.24 -8 -14 0 0.71 0.27 -8 14 0 0.47 0.22 9 -14 0 13.80 0.72 -9 -14 0 15.26 0.70 -9 14 0 14.69 0.74 10 -14 0 3.09 0.41 -10 -14 0 2.49 0.40 -10 14 0 2.27 0.35 11 -14 0 1.34 0.35 -11 -14 0 1.35 0.39 -11 14 0 1.31 0.33 12 -14 0 6.98 0.66 -12 -14 0 6.74 0.69 -12 14 0 8.09 0.62 -13 -14 0 -0.60 0.37 13 -14 0 0.23 0.40 -13 14 0 -0.33 0.28 14 -14 0 0.46 0.35 -14 -14 0 0.07 0.45 -14 14 0 0.87 0.36 15 -14 0 0.15 0.39 -15 -14 0 0.18 0.44 -15 14 0 -0.78 0.32 0 -15 0 -0.11 0.14 0 15 0 0.04 0.11 -1 -15 0 64.41 1.35 1 -15 0 63.81 1.34 -1 15 0 62.41 1.28 1 15 0 64.19 1.24 -2 -15 0 110.18 2.14 2 -15 0 109.40 2.12 -2 15 0 112.87 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0.37 3 -8 -21 -0.19 0.40 3 8 -21 -0.31 0.35 2 -8 -21 0.21 0.41 2 8 -21 -0.59 0.37 1 -8 -21 0.14 0.40 1 8 -21 0.69 0.43 4 -9 -21 -0.14 0.41 4 9 -21 0.49 0.41 3 -9 -21 -0.42 0.38 3 9 -21 0.10 0.40 2 -9 -21 -0.62 0.37 2 9 -21 0.31 0.39 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 94825 _shelx_res_file ; TITL shelxt_a.res in P2(1)/n shelx.res created by SHELXL-2018/3 at 21:53:36 on 31-Mar-2020 CELL 0.71073 10.3302 19.5926 13.1516 90.000 101.004 90.000 ZERR 2.00 0.0002 0.0005 0.0003 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H O F CU UNIT 64 72 16 72 16 TEMP -173.12 L.S. 25 acta conf bond $h htab HTAB C3 F2 HTAB C3 F2A HTAB C14 F15 EQIV $1 -x+1, -y+1, -z+1 HTAB C14 F4_$1 HTAB C15 O2_$1 EQIV $2 -x+1/2, y+1/2, -z+1/2 HTAB C15 F3A_$2 HTAB C16 F16 dfix 21.0 c6 f1 c6 f2 c6 f3 dfix 21.633 f1 f2 f1 f3 f2 f3 dfix 21.0 c6a f1a c6a f2a c6a f3a dfix 21.633 f1a f2a f1a f3a f2a f3a simu .01 c6 > f3a delu .01 c6 > f3a omit -1 4 6 ! 370.92 16.21 9.09 0.009 2.00 omit 3 1 1 ! 245.46 26.49 8.06 0.011 3.09 omit -4 7 4 ! 726.34 321.82 6.81 0.040 1.73 omit 2 6 0 ! 332.05 99.69 6.55 0.022 2.75 omit 4 1 0 ! 450.49 156.10 6.48 0.028 2.51 omit -3 4 1 ! 578.73 248.59 6.27 0.035 2.81 omit 1 11 0 ! 392.23 141.91 6.02 0.026 1.75 omit -4 0 4 ! 705.20 243.47 5.94 0.034 2.21 omit 0 5 4 ! 1211.48 719.84 5.81 0.059 2.49 omit -4 0 2 ! 3267.61 2279.62 5.65 0.105 2.53 omit 4 2 2 ! 93.89 1.72 5.62 0.003 2.16 omit 0 3 4 ! 7571.20 10064.34 5.43 0.222 2.89 omit 2 3 4 ! 353.49 725.30 5.35 0.059 2.35 omit 1 7 4 ! 1557.90 969.64 5.32 0.069 2.02 omit 0 4 3 ! 6215.71 8267.35 5.32 0.201 3.23 omit -3 5 5 ! 680.01 1160.47 5.26 0.075 1.97 omit 1 9 1 ! 484.23 223.47 5.22 0.033 2.09 omit 1 6 2 ! 1637.92 1092.86 5.00 0.073 2.74 omit 5 2 0 ! 482.67 246.51 4.85 0.035 1.99 omit -2 4 3 ! 4249.56 3181.77 4.84 0.125 2.92 omit 1 1 3 ! 4825.54 6304.26 4.76 0.175 3.65 omit 6 6 0 ! 104.54 7.17 4.63 0.006 1.50 omit -6 3 3 ! 2145.27 1542.68 4.63 0.087 1.63 omit 0 5 2 ! 1644.95 2308.61 4.61 0.106 3.35 omit 0 10 1 ! 86.92 7.31 4.60 0.006 1.94 omit 3 1 0 ! 3279.64 2478.40 4.55 0.110 3.33 omit 3 3 2 ! 920.12 1384.65 4.54 0.082 2.56 omit 5 13 0 ! 148.30 22.08 4.49 0.010 1.21 omit -6 14 6 ! 114.99 12.67 4.45 0.008 1.01 omit 3 2 5 ! 1434.64 2023.73 4.43 0.099 1.85 omit -5 7 3 ! 228.09 459.53 4.42 0.047 1.62 omit 4 9 5 ! 309.99 120.57 4.38 0.024 1.32 omit -5 3 1 ! 4291.21 3349.87 4.35 0.128 1.97 omit 4 1 1 ! 4501.98 3543.23 4.23 0.131 2.38 omit -3 6 3 ! 2352.68 3111.09 4.21 0.123 2.19 omit 0 11 6 ! 83.48 9.04 4.15 0.007 1.37 omit 2 14 2 ! 79.41 4.56 4.14 0.005 1.31 omit 2 5 6 ! 696.53 1059.08 4.11 0.072 1.68 omit -5 2 2 ! 3816.58 2991.02 4.11 0.121 2.01 omit -3 4 4 ! 2865.23 3703.53 4.07 0.134 2.29 WGHT 0.040800 4.799000 FVAR 0.07357 1.31731 0.74324 CU1 5 0.365686 0.481672 0.447188 11.00000 0.01056 0.01428 = 0.01405 0.00096 0.00039 0.00057 CU2 5 0.509849 0.371146 0.534679 11.00000 0.01264 0.01438 = 0.01934 0.00314 0.00208 0.00278 CU3 5 0.671477 0.383563 0.395161 11.00000 0.01483 0.01579 = 0.01540 0.00048 0.00154 0.00344 CU4 5 0.544885 0.503434 0.324574 11.00000 0.01328 0.01641 = 0.01549 0.00206 0.00280 0.00283 PART 1 C6 1 0.553897 0.215431 0.426515 31.00000 0.03152 0.01520 = 0.04673 -0.00640 -0.01988 0.00415 F1 4 0.519468 0.249843 0.339775 31.00000 0.05627 0.03039 = 0.04204 -0.00239 -0.03042 0.00228 F2 4 0.446342 0.212984 0.471119 31.00000 0.02266 0.02795 = 0.07878 0.00080 -0.01030 -0.00573 F3 4 0.582041 0.151376 0.405488 31.00000 0.04987 0.01736 = 0.05791 -0.01494 -0.01980 0.00310 PART 2 C6A 1 0.568965 0.221891 0.401902 -31.00000 0.03162 0.02434 = 0.05362 -0.01339 -0.01041 -0.00149 F1A 4 0.547579 0.260613 0.319940 -31.00000 0.05229 0.03098 = 0.05255 -0.01254 -0.01333 -0.00821 F2A 4 0.453620 0.213742 0.433119 -31.00000 0.02019 0.03492 = 0.07512 -0.01088 -0.01032 -0.00490 F3A 4 0.604363 0.160322 0.373245 -31.00000 0.04089 0.02371 = 0.06670 -0.01484 -0.00450 -0.00193 PART 0 F4 4 0.576408 0.248015 0.651403 11.00000 0.04645 0.03389 = 0.06129 0.01893 0.02790 0.00870 F5 4 0.663152 0.154543 0.610163 11.00000 0.04230 0.01653 = 0.07762 0.01578 0.00909 0.00081 F6 4 0.787283 0.238275 0.672330 11.00000 0.04058 0.03812 = 0.03741 0.01118 -0.00842 0.00142 F7 4 0.843032 0.170704 0.488627 11.00000 0.03336 0.02285 = 0.06660 -0.00331 0.00290 0.01568 F8 4 0.897698 0.276103 0.511488 11.00000 0.02072 0.02975 = 0.07996 -0.00316 0.01426 0.00170 F9 4 0.792970 0.242494 0.364352 11.00000 0.08236 0.05949 = 0.04437 -0.00018 0.02517 0.03755 F10 4 0.833022 0.331394 0.232697 11.00000 0.06508 0.03828 = 0.06975 0.00521 0.02886 0.02136 F11 4 0.935984 0.421499 0.291847 11.00000 0.02500 0.08192 = 0.04212 0.00087 0.00264 0.01361 F12 4 0.902515 0.399754 0.127880 11.00000 0.03749 0.06914 = 0.04067 0.00047 0.02200 0.01648 F13 4 0.846671 0.535399 0.188536 11.00000 0.04722 0.04952 = 0.04488 0.00445 0.01205 -0.01808 F14 4 0.735125 0.498499 0.044943 11.00000 0.04804 0.05556 = 0.02280 0.00771 0.01450 0.00451 F15 4 0.637087 0.548584 0.153816 11.00000 0.05772 0.04280 = 0.04348 0.01661 0.02120 0.01951 F16 4 0.504931 0.433502 0.091228 11.00000 0.02840 0.08208 = 0.03740 -0.00976 -0.00272 -0.00240 F17 4 0.564365 0.344727 0.184416 11.00000 0.06470 0.05655 = 0.03863 -0.01487 0.01584 -0.03480 F18 4 0.646165 0.365358 0.049401 11.00000 0.05678 0.06296 = 0.02955 -0.02137 0.01544 -0.01662 O1 3 0.350449 0.416074 0.545274 11.00000 0.00957 0.01708 = 0.01801 0.00260 0.00173 0.00019 O2 3 0.655252 0.321235 0.500390 11.00000 0.01484 0.01075 = 0.01987 -0.00067 0.00039 0.00264 O3 3 0.688438 0.449839 0.295614 11.00000 0.01631 0.02046 = 0.01336 0.00094 0.00419 0.00369 O4 3 0.386258 0.544769 0.346873 11.00000 0.01087 0.01592 = 0.01390 0.00070 -0.00050 0.00144 C1 1 0.228284 0.377095 0.535974 11.00000 0.01100 0.01819 = 0.02439 0.00262 0.00347 -0.00150 C2 1 0.244872 0.329741 0.629289 11.00000 0.02354 0.03027 = 0.03571 0.01278 0.00230 -0.00504 AFIX 137 H2A 2 0.317793 0.298079 0.627315 11.00000 -1.50000 H2B 2 0.163328 0.303840 0.627592 11.00000 -1.50000 H2C 2 0.264175 0.356809 0.693052 11.00000 -1.50000 AFIX 0 C3 1 0.203507 0.336826 0.435415 11.00000 0.01724 0.02724 = 0.03348 -0.00918 0.00282 -0.00216 AFIX 137 H3A 2 0.278294 0.306346 0.433756 11.00000 -1.50000 H3B 2 0.193375 0.368419 0.376656 11.00000 -1.50000 H3C 2 0.122870 0.309737 0.430963 11.00000 -1.50000 AFIX 0 C4 1 0.116465 0.427780 0.537764 11.00000 0.01159 0.02646 = 0.03103 -0.00100 0.00479 0.00092 AFIX 137 H4A 2 0.104906 0.456535 0.475715 11.00000 -1.50000 H4B 2 0.138111 0.456534 0.599653 11.00000 -1.50000 H4C 2 0.034607 0.402801 0.539074 11.00000 -1.50000 AFIX 0 C5 1 0.671170 0.251322 0.498934 11.00000 0.01528 0.01235 = 0.02975 -0.00087 -0.00466 0.00222 C7 1 0.673351 0.222036 0.609251 11.00000 0.03041 0.01710 = 0.04452 0.00840 0.00684 0.00278 C8 1 0.804335 0.234468 0.466211 11.00000 0.02896 0.02210 = 0.04198 -0.00204 0.00761 0.01165 C9 1 0.717900 0.437208 0.199326 11.00000 0.01696 0.02350 = 0.01547 -0.00170 0.00435 0.00142 C10 1 0.851990 0.398424 0.212897 11.00000 0.02418 0.04796 = 0.02882 0.00058 0.01129 0.01153 C11 1 0.731960 0.505768 0.144141 11.00000 0.03311 0.03179 = 0.02086 0.00463 0.01032 0.00154 C12 1 0.609216 0.393171 0.131423 11.00000 0.02944 0.03890 = 0.02529 -0.01258 0.00983 -0.00937 C13 1 0.276447 0.556058 0.260428 11.00000 0.01394 0.02287 = 0.01444 0.00164 -0.00198 0.00238 C14 1 0.321829 0.607796 0.189299 11.00000 0.02361 0.04041 = 0.02377 0.01505 0.00167 0.00241 AFIX 137 H14A 2 0.397446 0.589458 0.163124 11.00000 -1.50000 H14B 2 0.347723 0.650043 0.227719 11.00000 -1.50000 H14C 2 0.249709 0.617393 0.130988 11.00000 -1.50000 AFIX 0 C15 1 0.160566 0.583151 0.305008 11.00000 0.01356 0.02586 = 0.02362 0.00001 -0.00084 0.00466 AFIX 137 H15A 2 0.187194 0.624869 0.344617 11.00000 -1.50000 H15B 2 0.133394 0.548669 0.350682 11.00000 -1.50000 H15C 2 0.086657 0.593322 0.248369 11.00000 -1.50000 AFIX 0 C16 1 0.238531 0.488987 0.203873 11.00000 0.02350 0.03284 = 0.02241 -0.00936 -0.00326 0.00038 AFIX 137 H16A 2 0.315517 0.469958 0.180408 11.00000 -1.50000 H16B 2 0.167918 0.497218 0.143911 11.00000 -1.50000 H16C 2 0.207776 0.456652 0.250932 11.00000 -1.50000 AFIX 0 HKLF 4 REM shelxt_a.res in P2(1)/n REM wR2 = 0.1027, GooF = S = 1.019, Restrained GooF = 1.016 for all data REM R1 = 0.0398 for 9717 Fo > 4sig(Fo) and 0.0609 for all 12618 data REM 423 parameters refined using 138 restraints END WGHT 0.0406 4.8197 REM Instructions for potential hydrogen bonds HTAB C3 F2 HTAB C3 F2A HTAB C14 F15 HTAB C14 F4_$1 HTAB C15 O2_$1 HTAB C16 F16 REM Highest difference peak 1.251, deepest hole -1.090, 1-sigma level 0.130 Q1 1 0.5560 0.5176 0.0976 11.00000 0.05 1.25 Q2 1 0.6661 0.3238 0.1809 11.00000 0.05 1.17 Q3 1 0.4980 0.3928 0.1597 11.00000 0.05 1.16 Q4 1 0.9387 0.4710 0.2400 11.00000 0.05 1.15 Q5 1 0.8872 0.3697 0.2862 11.00000 0.05 1.13 Q6 1 0.7370 0.5591 0.1850 11.00000 0.05 0.92 Q7 1 0.6485 0.2339 0.3173 11.00000 0.05 0.71 Q8 1 0.8616 0.2771 0.4389 11.00000 0.05 0.66 Q9 1 0.3748 0.4855 0.4037 11.00000 0.05 0.63 Q10 1 0.6663 0.2518 0.6795 11.00000 0.05 0.61 Q11 1 0.2430 0.3544 0.5825 11.00000 0.05 0.60 Q12 1 0.7437 0.4708 0.1812 11.00000 0.05 0.60 Q13 1 0.5149 0.3604 0.4977 11.00000 0.05 0.58 Q14 1 0.8969 0.2507 0.5938 11.00000 0.05 0.58 Q15 1 0.6504 0.1488 0.5518 11.00000 0.05 0.56 Q16 1 0.3345 0.6365 0.2153 11.00000 0.05 0.54 Q17 1 0.2426 0.5182 0.2391 11.00000 0.05 0.54 Q18 1 0.3389 0.5151 0.3778 11.00000 0.05 0.53 Q19 1 0.3044 0.5808 0.2284 11.00000 0.05 0.51 Q20 1 0.4961 0.2206 0.5845 11.00000 0.05 0.50 ; _shelx_res_checksum 44685 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu Cu1 0.36569(2) 0.48167(2) 0.44719(2) 0.01322(5) Uani d 1 . . Cu Cu2 0.50985(2) 0.37115(2) 0.53468(2) 0.01558(5) Uani d 1 . . Cu Cu3 0.67148(3) 0.38356(2) 0.39516(2) 0.01552(5) Uani d 1 . . Cu Cu4 0.54489(2) 0.50343(2) 0.32457(2) 0.01505(5) Uani d 1 . . C C6 0.5539(8) 0.2154(3) 0.4265(7) 0.0348(14) Uani d 0.74(3) A 1 F F1 0.5195(10) 0.2498(4) 0.3398(6) 0.0482(16) Uani d 0.74(3) A 1 F F2 0.4463(6) 0.2130(3) 0.4711(10) 0.0458(16) Uani d 0.74(3) A 1 F F3 0.5820(9) 0.1514(3) 0.4055(8) 0.0457(17) Uani d 0.74(3) A 1 C C6A 0.569(2) 0.2219(11) 0.402(2) 0.039(3) Uani d 0.26(3) A 2 F F1A 0.548(2) 0.2606(11) 0.3199(19) 0.048(3) Uani d 0.26(3) A 2 F F2A 0.4536(16) 0.2137(10) 0.433(2) 0.046(3) Uani d 0.26(3) A 2 F F3A 0.6044(18) 0.1603(9) 0.373(2) 0.046(3) Uani d 0.26(3) A 2 F F4 0.5764(2) 0.24802(10) 0.65140(18) 0.0449(5) Uani d 1 . . F F5 0.6632(2) 0.15454(9) 0.61016(19) 0.0458(5) Uani d 1 . . F F6 0.78728(19) 0.23828(10) 0.67233(15) 0.0408(4) Uani d 1 . . F F7 0.84303(18) 0.17070(9) 0.48863(17) 0.0418(5) Uani d 1 . . F F8 0.89770(17) 0.27610(9) 0.51149(19) 0.0429(5) Uani d 1 . . F F9 0.7930(3) 0.24249(13) 0.36435(18) 0.0603(7) Uani d 1 . . F F10 0.8330(3) 0.33139(11) 0.2327(2) 0.0556(6) Uani d 1 . . F F11 0.93598(18) 0.42150(13) 0.29185(16) 0.0502(6) Uani d 1 . . F F12 0.9025(2) 0.39975(13) 0.12788(16) 0.0472(5) Uani d 1 . . F F13 0.8467(2) 0.53540(11) 0.18854(17) 0.0468(5) Uani d 1 . . F F14 0.7351(2) 0.49850(11) 0.04494(14) 0.0411(4) Uani d 1 . . F F15 0.6371(2) 0.54858(11) 0.15382(17) 0.0465(5) Uani d 1 . . F F16 0.50493(19) 0.43350(13) 0.09123(16) 0.0505(6) Uani d 1 . . F F17 0.5644(2) 0.34473(12) 0.18442(16) 0.0525(6) Uani d 1 . . F F18 0.6462(2) 0.36536(12) 0.04940(15) 0.0488(5) Uani d 1 . . O O1 0.35045(14) 0.41607(8) 0.54527(12) 0.0150(2) Uani d 1 . . O O2 0.65525(14) 0.32124(7) 0.50039(12) 0.0155(3) Uani d 1 . . O O3 0.68844(15) 0.44984(8) 0.29561(11) 0.0165(3) Uani d 1 . . O O4 0.38626(14) 0.54477(7) 0.34687(11) 0.0139(2) Uani d 1 . . C C1 0.22828(19) 0.37709(11) 0.53597(18) 0.0178(4) Uani d 1 . . C C2 0.2449(3) 0.32974(15) 0.6293(2) 0.0303(5) Uani d 1 . . H H2A 0.317793 0.298079 0.627315 0.045 Uiso calc 1 . . H H2B 0.163328 0.303840 0.627592 0.045 Uiso calc 1 . . H H2C 0.264175 0.356809 0.693052 0.045 Uiso calc 1 . . C C3 0.2035(2) 0.33683(13) 0.4354(2) 0.0263(5) Uani d 1 . . H H3A 0.278294 0.306346 0.433756 0.039 Uiso calc 1 . . H H3B 0.193375 0.368419 0.376656 0.039 Uiso calc 1 . . H H3C 0.122870 0.309737 0.430963 0.039 Uiso calc 1 . . C C4 0.1165(2) 0.42778(13) 0.5378(2) 0.0229(4) Uani d 1 . . H H4A 0.104906 0.456535 0.475715 0.034 Uiso calc 1 . . H H4B 0.138111 0.456534 0.599653 0.034 Uiso calc 1 . . H H4C 0.034607 0.402801 0.539074 0.034 Uiso calc 1 . . C C5 0.6712(2) 0.25132(11) 0.49893(19) 0.0203(4) Uani d 1 . . C C7 0.6734(3) 0.22204(13) 0.6093(2) 0.0307(5) Uani d 1 . . C C8 0.8043(3) 0.23447(14) 0.4662(2) 0.0309(5) Uani d 1 . . C C9 0.7179(2) 0.43721(12) 0.19933(16) 0.0185(4) Uani d 1 . . C C10 0.8520(3) 0.39842(17) 0.2129(2) 0.0328(6) Uani d 1 . . C C11 0.7320(3) 0.50577(14) 0.1441(2) 0.0279(5) Uani d 1 . . C C12 0.6092(3) 0.39317(16) 0.1314(2) 0.0306(5) Uani d 1 . . C C13 0.2764(2) 0.55606(11) 0.26043(16) 0.0177(3) Uani d 1 . . C C14 0.3218(3) 0.60780(16) 0.1893(2) 0.0296(5) Uani d 1 . . H H14A 0.397446 0.589458 0.163124 0.044 Uiso calc 1 . . H H14B 0.347723 0.650043 0.227719 0.044 Uiso calc 1 . . H H14C 0.249709 0.617393 0.130988 0.044 Uiso calc 1 . . C C15 0.1606(2) 0.58315(12) 0.30501(18) 0.0216(4) Uani d 1 . . H H15A 0.187194 0.624869 0.344617 0.032 Uiso calc 1 . . H H15B 0.133394 0.548669 0.350682 0.032 Uiso calc 1 . . H H15C 0.086657 0.593322 0.248369 0.032 Uiso calc 1 . . C C16 0.2385(3) 0.48899(14) 0.2039(2) 0.0273(5) Uani d 1 . . H H16A 0.315517 0.469958 0.180408 0.041 Uiso calc 1 . . H H16B 0.167918 0.497218 0.143911 0.041 Uiso calc 1 . . H H16C 0.207776 0.456652 0.250932 0.041 Uiso calc 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.01056(9) 0.01428(10) 0.01405(10) 0.00057(8) 0.00039(7) 0.00096(8) Cu2 0.01264(10) 0.01438(10) 0.01934(12) 0.00278(8) 0.00208(8) 0.00314(8) Cu3 0.01483(10) 0.01579(11) 0.01540(11) 0.00344(8) 0.00154(8) 0.00048(8) Cu4 0.01328(10) 0.01641(11) 0.01549(11) 0.00283(8) 0.00280(8) 0.00206(8) C6 0.032(2) 0.0152(16) 0.047(3) 0.0041(15) -0.020(2) -0.0064(18) F1 0.056(3) 0.0304(19) 0.042(2) 0.0023(19) -0.030(2) -0.0024(15) F2 0.0227(14) 0.0280(14) 0.079(4) -0.0057(11) -0.010(2) 0.001(2) F3 0.050(3) 0.0174(14) 0.058(3) 0.0031(15) -0.020(2) -0.0149(16) C6A 0.032(5) 0.024(5) 0.054(6) -0.001(4) -0.010(5) -0.013(5) F1A 0.052(6) 0.031(5) 0.053(7) -0.008(5) -0.013(5) -0.013(4) F2A 0.020(4) 0.035(4) 0.075(7) -0.005(3) -0.010(5) -0.011(6) F3A 0.041(5) 0.024(4) 0.067(8) -0.002(4) -0.004(5) -0.015(5) F4 0.0464(11) 0.0339(9) 0.0613(13) 0.0087(8) 0.0279(10) 0.0189(9) F5 0.0423(10) 0.0165(7) 0.0776(15) 0.0008(7) 0.0091(10) 0.0158(8) F6 0.0406(10) 0.0381(9) 0.0374(9) 0.0014(8) -0.0084(8) 0.0112(8) F7 0.0334(9) 0.0229(7) 0.0666(13) 0.0157(7) 0.0029(8) -0.0033(8) F8 0.0207(7) 0.0298(8) 0.0800(15) 0.0017(6) 0.0143(8) -0.0032(9) F9 0.0824(17) 0.0595(14) 0.0444(12) 0.0375(13) 0.0252(12) -0.0002(10) F10 0.0651(15) 0.0383(11) 0.0698(15) 0.0214(10) 0.0289(12) 0.0052(10) F11 0.0250(8) 0.0819(17) 0.0421(11) 0.0136(9) 0.0026(7) 0.0009(11) F12 0.0375(10) 0.0691(14) 0.0407(10) 0.0165(10) 0.0220(8) 0.0005(10) F13 0.0472(11) 0.0495(12) 0.0449(11) -0.0181(9) 0.0121(9) 0.0044(9) F14 0.0480(11) 0.0556(12) 0.0228(8) 0.0045(9) 0.0145(7) 0.0077(8) F15 0.0577(12) 0.0428(11) 0.0435(11) 0.0195(9) 0.0212(9) 0.0166(9) F16 0.0284(9) 0.0821(17) 0.0374(10) -0.0024(10) -0.0027(7) -0.0098(11) F17 0.0647(14) 0.0565(13) 0.0386(10) -0.0348(11) 0.0158(10) -0.0149(9) F18 0.0568(13) 0.0630(14) 0.0296(9) -0.0166(11) 0.0154(9) -0.0214(9) O1 0.0096(5) 0.0171(6) 0.0180(6) 0.0002(5) 0.0017(5) 0.0026(5) O2 0.0148(6) 0.0107(5) 0.0199(7) 0.0026(5) 0.0004(5) -0.0007(5) O3 0.0163(6) 0.0205(7) 0.0134(6) 0.0037(5) 0.0042(5) 0.0009(5) O4 0.0109(5) 0.0159(6) 0.0139(6) 0.0014(5) -0.0005(4) 0.0007(5) C1 0.0110(7) 0.0182(8) 0.0244(10) -0.0015(6) 0.0035(6) 0.0026(7) C2 0.0235(11) 0.0303(12) 0.0357(13) -0.0050(9) 0.0023(9) 0.0128(10) C3 0.0172(9) 0.0272(11) 0.0335(12) -0.0022(8) 0.0028(8) -0.0092(9) C4 0.0116(8) 0.0265(10) 0.0310(11) 0.0009(7) 0.0048(7) -0.0010(9) C5 0.0153(8) 0.0124(8) 0.0298(11) 0.0022(6) -0.0047(7) -0.0009(7) C7 0.0304(12) 0.0171(10) 0.0445(15) 0.0028(9) 0.0068(11) 0.0084(10) C8 0.0290(12) 0.0221(11) 0.0420(15) 0.0116(9) 0.0076(10) -0.0020(10) C9 0.0170(8) 0.0235(9) 0.0155(8) 0.0014(7) 0.0043(6) -0.0017(7) C10 0.0242(11) 0.0480(16) 0.0288(12) 0.0115(11) 0.0113(9) 0.0006(11) C11 0.0331(12) 0.0318(12) 0.0209(10) 0.0015(10) 0.0103(9) 0.0046(9) C12 0.0294(12) 0.0389(14) 0.0253(11) -0.0094(10) 0.0098(9) -0.0126(10) C13 0.0139(8) 0.0229(9) 0.0144(8) 0.0024(7) -0.0020(6) 0.0016(7) C14 0.0236(11) 0.0404(14) 0.0238(11) 0.0024(10) 0.0017(8) 0.0150(10) C15 0.0136(8) 0.0259(10) 0.0236(10) 0.0047(7) -0.0008(7) 0.0000(8) C16 0.0235(10) 0.0328(12) 0.0224(10) 0.0004(9) -0.0033(8) -0.0094(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Cu1 O4 . . 177.42(7) y O1 Cu1 Cu4 . . 133.09(5) ? O4 Cu1 Cu4 . . 44.45(4) ? O1 Cu1 Cu2 . . 43.35(4) ? O4 Cu1 Cu2 . . 134.21(5) ? Cu4 Cu1 Cu2 . . 89.771(10) ? O1 Cu1 Cu1 . 3_666 92.20(5) ? O4 Cu1 Cu1 . 3_666 86.98(4) ? Cu4 Cu1 Cu1 . 3_666 63.468(10) ? Cu2 Cu1 Cu1 . 3_666 66.971(10) ? O1 Cu1 Cu4 . 3_666 54.33(5) ? O4 Cu1 Cu4 . 3_666 126.65(5) ? Cu4 Cu1 Cu4 . 3_666 117.900(10) ? Cu2 Cu1 Cu4 . 3_666 67.494(9) ? Cu1 Cu1 Cu4 3_666 3_666 54.432(9) ? O1 Cu2 O2 . . 170.02(7) y O1 Cu2 O4 . 3_666 85.40(6) y O2 Cu2 O4 . 3_666 103.39(6) y O1 Cu2 Cu3 . . 131.48(5) ? O2 Cu2 Cu3 . . 43.67(5) ? O4 Cu2 Cu3 3_666 . 96.99(4) ? O1 Cu2 Cu1 . . 42.03(5) ? O2 Cu2 Cu1 . . 133.53(5) ? O4 Cu2 Cu1 3_666 . 82.49(4) ? Cu3 Cu2 Cu1 . . 90.025(11) ? O3 Cu3 O2 . . 176.74(7) y O3 Cu3 Cu2 . . 133.20(5) ? O2 Cu3 Cu2 . . 44.85(4) ? O3 Cu3 Cu4 . . 43.77(5) ? O2 Cu3 Cu4 . . 134.27(5) ? Cu2 Cu3 Cu4 . . 89.459(10) ? O4 Cu4 O3 . . 171.27(7) y O4 Cu4 O1 . 3_666 83.99(6) y O3 Cu4 O1 . 3_666 103.85(6) y O4 Cu4 Cu1 . . 42.97(4) ? O3 Cu4 Cu1 . . 132.47(5) ? O1 Cu4 Cu1 3_666 . 86.87(4) ? O4 Cu4 Cu3 . . 132.66(5) ? O3 Cu4 Cu3 . . 42.69(5) ? O1 Cu4 Cu3 3_666 . 101.37(4) ? Cu1 Cu4 Cu3 . . 89.976(11) ? O4 Cu4 Cu1 . 3_666 85.04(4) ? O3 Cu4 Cu1 . 3_666 98.69(5) ? O1 Cu4 Cu1 3_666 3_666 38.27(4) ? Cu1 Cu4 Cu1 . 3_666 62.100(10) ? Cu3 Cu4 Cu1 . 3_666 73.077(9) ? F1 C6 F3 . . 109.7(5) ? F1 C6 F2 . . 106.6(5) ? F3 C6 F2 . . 106.7(5) ? F1 C6 C5 . . 110.4(5) ? F3 C6 C5 . . 112.2(5) ? F2 C6 C5 . . 111.0(5) ? F1A C6A F3A . . 107.8(15) ? F1A C6A F2A . . 107.6(15) ? F3A C6A F2A . . 106.6(15) ? F1A C6A C5 . . 115.6(16) ? F3A C6A C5 . . 112.1(15) ? F2A C6A C5 . . 106.7(15) ? C1 O1 Cu1 . . 119.50(12) ? C1 O1 Cu2 . . 120.00(13) ? Cu1 O1 Cu2 . . 94.63(7) ? C1 O1 Cu4 . 3_666 131.39(12) ? Cu1 O1 Cu4 . 3_666 87.39(6) ? Cu2 O1 Cu4 . 3_666 94.44(6) ? C5 O2 Cu3 . . 127.43(15) ? C5 O2 Cu2 . . 127.62(14) ? Cu3 O2 Cu2 . . 91.48(6) ? C9 O3 Cu3 . . 125.64(14) ? C9 O3 Cu4 . . 126.58(13) ? Cu3 O3 Cu4 . . 93.54(7) ? C13 O4 Cu1 . . 118.57(12) ? C13 O4 Cu4 . . 120.57(12) ? Cu1 O4 Cu4 . . 92.58(6) ? C13 O4 Cu2 . 3_666 126.23(12) ? Cu1 O4 Cu2 . 3_666 95.43(6) ? Cu4 O4 Cu2 . 3_666 95.84(6) ? O1 C1 C3 . . 110.11(18) ? O1 C1 C2 . . 106.79(17) ? C3 C1 C2 . . 111.1(2) ? O1 C1 C4 . . 107.63(17) ? C3 C1 C4 . . 110.42(19) ? C2 C1 C4 . . 110.7(2) ? C1 C2 H2A . . 109.5 ? C1 C2 H2B . . 109.5 ? H2A C2 H2B . . 109.5 ? C1 C2 H2C . . 109.5 ? H2A C2 H2C . . 109.5 ? H2B C2 H2C . . 109.5 ? C1 C3 H3A . . 109.5 ? C1 C3 H3B . . 109.5 ? H3A C3 H3B . . 109.5 ? C1 C3 H3C . . 109.5 ? H3A C3 H3C . . 109.5 ? H3B C3 H3C . . 109.5 ? C1 C4 H4A . . 109.5 ? C1 C4 H4B . . 109.5 ? H4A C4 H4B . . 109.5 ? C1 C4 H4C . . 109.5 ? H4A C4 H4C . . 109.5 ? H4B C4 H4C . . 109.5 ? O2 C5 C8 . . 109.21(19) ? O2 C5 C7 . . 109.5(2) ? C8 C5 C7 . . 108.9(2) ? O2 C5 C6 . . 112.1(3) ? C8 C5 C6 . . 111.2(4) ? C7 C5 C6 . . 105.9(4) ? O2 C5 C6A . . 107.8(8) ? C8 C5 C6A . . 100.8(9) ? C7 C5 C6A . . 120.0(10) ? F5 C7 F4 . . 108.0(2) ? F5 C7 F6 . . 107.0(2) ? F4 C7 F6 . . 107.0(3) ? F5 C7 C5 . . 112.9(3) ? F4 C7 C5 . . 111.6(2) ? F6 C7 C5 . . 110.1(2) ? F8 C8 F7 . . 108.6(2) ? F8 C8 F9 . . 107.4(3) ? F7 C8 F9 . . 107.4(2) ? F8 C8 C5 . . 110.7(2) ? F7 C8 C5 . . 112.6(2) ? F9 C8 C5 . . 109.9(2) ? O3 C9 C11 . . 109.37(19) ? O3 C9 C12 . . 111.40(18) ? C11 C9 C12 . . 109.5(2) ? O3 C9 C10 . . 109.20(18) ? C11 C9 C10 . . 108.4(2) ? C12 C9 C10 . . 108.9(2) ? F11 C10 F12 . . 111.0(3) ? F11 C10 F10 . . 106.3(3) ? F12 C10 F10 . . 106.0(3) ? F11 C10 C9 . . 111.4(2) ? F12 C10 C9 . . 112.3(2) ? F10 C10 C9 . . 109.6(2) ? F15 C11 F14 . . 108.9(2) ? F15 C11 F13 . . 107.0(3) ? F14 C11 F13 . . 106.8(2) ? F15 C11 C9 . . 111.7(2) ? F14 C11 C9 . . 113.1(2) ? F13 C11 C9 . . 108.9(2) ? F17 C12 F18 . . 108.6(3) ? F17 C12 F16 . . 107.0(2) ? F18 C12 F16 . . 104.6(2) ? F17 C12 C9 . . 112.7(2) ? F18 C12 C9 . . 114.0(2) ? F16 C12 C9 . . 109.4(2) ? O4 C13 C14 . . 107.23(17) ? O4 C13 C16 . . 109.77(18) ? C14 C13 C16 . . 110.9(2) ? O4 C13 C15 . . 107.65(17) ? C14 C13 C15 . . 111.3(2) ? C16 C13 C15 . . 109.89(19) ? C13 C14 H14A . . 109.5 ? C13 C14 H14B . . 109.5 ? H14A C14 H14B . . 109.5 ? C13 C14 H14C . . 109.5 ? H14A C14 H14C . . 109.5 ? H14B C14 H14C . . 109.5 ? C13 C15 H15A . . 109.5 ? C13 C15 H15B . . 109.5 ? H15A C15 H15B . . 109.5 ? C13 C15 H15C . . 109.5 ? H15A C15 H15C . . 109.5 ? H15B C15 H15C . . 109.5 ? C13 C16 H16A . . 109.5 ? C13 C16 H16B . . 109.5 ? H16A C16 H16B . . 109.5 ? C13 C16 H16C . . 109.5 ? H16A C16 H16C . . 109.5 ? H16B C16 H16C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 O1 . 1.8488(15) y Cu1 O4 . 1.8496(15) y Cu1 Cu4 . 2.7108(4) y Cu1 Cu2 . 2.7526(3) y Cu1 Cu1 3_666 2.9452(5) y Cu1 Cu4 3_666 2.9816(4) y Cu2 O1 . 1.8956(14) y Cu2 O2 . 1.9168(15) y Cu2 O4 3_666 2.3779(15) y Cu2 Cu3 . 2.7172(4) y Cu3 O3 . 1.8758(16) y Cu3 O2 . 1.8770(15) y Cu3 Cu4 . 2.7612(4) y Cu4 O4 . 1.9001(14) y Cu4 O3 . 1.9137(15) y Cu4 O1 3_666 2.4248(15) y C6 F1 . 1.314(6) ? C6 F3 . 1.329(6) ? C6 F2 . 1.353(7) ? C6 C5 . 1.558(7) ? C6A F1A . 1.302(16) ? C6A F3A . 1.335(17) ? C6A F2A . 1.342(16) ? C6A C5 . 1.60(2) ? F4 C7 . 1.335(3) ? F5 C7 . 1.327(3) ? F6 C7 . 1.342(3) ? F7 C8 . 1.328(3) ? F8 C8 . 1.316(4) ? F9 C8 . 1.332(4) ? F10 C10 . 1.360(4) ? F11 C10 . 1.301(4) ? F12 C10 . 1.321(3) ? F13 C11 . 1.348(4) ? F14 C11 . 1.319(3) ? F15 C11 . 1.315(3) ? F16 C12 . 1.359(4) ? F17 C12 . 1.313(4) ? F18 C12 . 1.328(3) ? O1 C1 . 1.460(2) ? O2 C5 . 1.380(2) ? O3 C9 . 1.380(3) ? O4 C13 . 1.461(2) ? C1 C3 . 1.519(3) ? C1 C2 . 1.522(3) ? C1 C4 . 1.527(3) ? C2 H2A . 0.9800 ? C2 H2B . 0.9800 ? C2 H2C . 0.9800 ? C3 H3A . 0.9800 ? C3 H3B . 0.9800 ? C3 H3C . 0.9800 ? C4 H4A . 0.9800 ? C4 H4B . 0.9800 ? C4 H4C . 0.9800 ? C5 C8 . 1.553(4) ? C5 C7 . 1.556(4) ? C9 C11 . 1.547(3) ? C9 C12 . 1.556(3) ? C9 C10 . 1.560(3) ? C13 C14 . 1.513(3) ? C13 C16 . 1.524(3) ? C13 C15 . 1.525(3) ? C14 H14A . 0.9800 ? C14 H14B . 0.9800 ? C14 H14C . 0.9800 ? C15 H15A . 0.9800 ? C15 H15B . 0.9800 ? C15 H15C . 0.9800 ? C16 H16A . 0.9800 ? C16 H16B . 0.9800 ? C16 H16C . 0.9800 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C3 H3A F2 . 0.98 2.51 3.457(7) 163.8 yes C3 H3A F2A . 0.98 2.56 3.539(18) 172.5 yes C14 H14A F15 . 0.98 2.63 3.571(3) 161.7 yes C14 H14B F4 3_666 0.98 2.58 3.554(4) 173.0 yes C15 H15A O2 3_666 0.98 2.58 3.438(3) 146.3 yes C15 H15C F3A 2 0.98 2.64 3.581(18) 161.0 yes C16 H16A F16 . 0.98 2.57 3.536(3) 170.0 yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Cu4 Cu1 O1 C1 . . . . -125.98(13) ? Cu2 Cu1 O1 C1 . . . . -128.47(17) ? Cu1 Cu1 O1 C1 3_666 . . . 179.20(14) ? Cu4 Cu1 O1 C1 3_666 . . . 137.28(16) ? Cu4 Cu1 O1 Cu2 . . . . 2.49(10) ? Cu1 Cu1 O1 Cu2 3_666 . . . -52.33(5) ? Cu4 Cu1 O1 Cu2 3_666 . . . -94.24(6) ? Cu4 Cu1 O1 Cu4 . . . 3_666 96.74(6) ? Cu2 Cu1 O1 Cu4 . . . 3_666 94.24(6) ? Cu1 Cu1 O1 Cu4 3_666 . . 3_666 41.91(3) ? O4 Cu2 O1 C1 3_666 . . . -148.00(15) ? Cu3 Cu2 O1 C1 . . . . 116.72(13) ? Cu1 Cu2 O1 C1 . . . . 128.12(17) ? O4 Cu2 O1 Cu1 3_666 . . . 83.88(6) ? Cu3 Cu2 O1 Cu1 . . . . -11.39(9) ? O4 Cu2 O1 Cu4 3_666 . . 3_666 -3.86(5) ? Cu3 Cu2 O1 Cu4 . . . 3_666 -99.13(5) ? Cu1 Cu2 O1 Cu4 . . . 3_666 -87.74(6) ? Cu2 Cu3 O2 C5 . . . . 142.06(19) ? Cu4 Cu3 O2 C5 . . . . 144.91(14) ? Cu4 Cu3 O2 Cu2 . . . . 2.85(9) ? Cu2 Cu3 O3 C9 . . . . -143.51(14) ? Cu4 Cu3 O3 C9 . . . . -141.18(19) ? Cu2 Cu3 O3 Cu4 . . . . -2.33(10) ? Cu4 Cu1 O4 C13 . . . . 127.18(16) ? Cu2 Cu1 O4 C13 . . . . 128.10(12) ? Cu1 Cu1 O4 C13 3_666 . . . -178.62(14) ? Cu4 Cu1 O4 C13 3_666 . . . -138.56(12) ? Cu2 Cu1 O4 Cu4 . . . . 0.92(9) ? Cu1 Cu1 O4 Cu4 3_666 . . . 54.20(5) ? Cu4 Cu1 O4 Cu4 3_666 . . . 94.26(6) ? Cu4 Cu1 O4 Cu2 . . . 3_666 -96.12(6) ? Cu2 Cu1 O4 Cu2 . . . 3_666 -95.20(6) ? Cu1 Cu1 O4 Cu2 3_666 . . 3_666 -41.92(4) ? Cu4 Cu1 O4 Cu2 3_666 . . 3_666 -1.86(7) ? Cu1 O1 C1 C3 . . . . 61.2(2) ? Cu2 O1 C1 C3 . . . . -54.5(2) ? Cu4 O1 C1 C3 3_666 . . . 176.65(14) ? Cu1 O1 C1 C2 . . . . -178.04(16) ? Cu2 O1 C1 C2 . . . . 66.3(2) ? Cu4 O1 C1 C2 3_666 . . . -62.6(2) ? Cu1 O1 C1 C4 . . . . -59.2(2) ? Cu2 O1 C1 C4 . . . . -174.88(14) ? Cu4 O1 C1 C4 3_666 . . . 56.2(2) ? Cu3 O2 C5 C8 . . . . 50.8(2) ? Cu2 O2 C5 C8 . . . . 179.87(16) ? Cu3 O2 C5 C7 . . . . 169.91(15) ? Cu2 O2 C5 C7 . . . . -61.0(2) ? Cu3 O2 C5 C6 . . . . -72.9(5) ? Cu2 O2 C5 C6 . . . . 56.3(5) ? Cu3 O2 C5 C6A . . . . -57.9(10) ? Cu2 O2 C5 C6A . . . . 71.2(10) ? F1 C6 C5 O2 . . . . 42.4(6) ? F3 C6 C5 O2 . . . . 165.1(4) ? F2 C6 C5 O2 . . . . -75.6(5) ? F1 C6 C5 C8 . . . . -80.1(5) ? F3 C6 C5 C8 . . . . 42.6(5) ? F2 C6 C5 C8 . . . . 161.9(4) ? F1 C6 C5 C7 . . . . 161.7(4) ? F3 C6 C5 C7 . . . . -75.5(5) ? F2 C6 C5 C7 . . . . 43.7(4) ? F1A C6A C5 O2 . . . . 35.3(16) ? F3A C6A C5 O2 . . . . 159.3(10) ? F2A C6A C5 O2 . . . . -84.4(13) ? F1A C6A C5 C8 . . . . -79.1(14) ? F3A C6A C5 C8 . . . . 44.9(13) ? F2A C6A C5 C8 . . . . 161.2(11) ? F1A C6A C5 C7 . . . . 161.5(11) ? F3A C6A C5 C7 . . . . -74.5(14) ? F2A C6A C5 C7 . . . . 41.9(15) ? O2 C5 C7 F5 . . . . 168.0(2) ? C8 C5 C7 F5 . . . . -72.7(3) ? C6 C5 C7 F5 . . . . 46.9(4) ? C6A C5 C7 F5 . . . . 42.5(9) ? O2 C5 C7 F4 . . . . 46.1(3) ? C8 C5 C7 F4 . . . . 165.4(2) ? C6 C5 C7 F4 . . . . -74.9(4) ? C6A C5 C7 F4 . . . . -79.4(9) ? O2 C5 C7 F6 . . . . -72.5(2) ? C8 C5 C7 F6 . . . . 46.8(3) ? C6 C5 C7 F6 . . . . 166.4(3) ? C6A C5 C7 F6 . . . . 162.0(9) ? O2 C5 C8 F8 . . . . 41.7(3) ? C7 C5 C8 F8 . . . . -77.8(3) ? C6 C5 C8 F8 . . . . 165.9(4) ? C6A C5 C8 F8 . . . . 155.1(10) ? O2 C5 C8 F7 . . . . 163.5(2) ? C7 C5 C8 F7 . . . . 44.0(3) ? C6 C5 C8 F7 . . . . -72.3(4) ? C6A C5 C8 F7 . . . . -83.1(10) ? O2 C5 C8 F9 . . . . -76.8(3) ? C7 C5 C8 F9 . . . . 163.7(2) ? C6 C5 C8 F9 . . . . 47.4(4) ? C6A C5 C8 F9 . . . . 36.6(10) ? Cu3 O3 C9 C11 . . . . -176.25(15) ? Cu4 O3 C9 C11 . . . . 54.9(2) ? Cu3 O3 C9 C12 . . . . 62.5(2) ? Cu4 O3 C9 C12 . . . . -66.3(2) ? Cu3 O3 C9 C10 . . . . -57.8(2) ? Cu4 O3 C9 C10 . . . . 173.43(17) ? O3 C9 C10 F11 . . . . -38.9(3) ? C11 C9 C10 F11 . . . . 80.2(3) ? C12 C9 C10 F11 . . . . -160.7(2) ? O3 C9 C10 F12 . . . . -164.0(2) ? C11 C9 C10 F12 . . . . -44.9(3) ? C12 C9 C10 F12 . . . . 74.2(3) ? O3 C9 C10 F10 . . . . 78.5(3) ? C11 C9 C10 F10 . . . . -162.4(2) ? C12 C9 C10 F10 . . . . -43.3(3) ? O3 C9 C11 F15 . . . . -44.5(3) ? C12 C9 C11 F15 . . . . 77.9(3) ? C10 C9 C11 F15 . . . . -163.5(2) ? O3 C9 C11 F14 . . . . -167.8(2) ? C12 C9 C11 F14 . . . . -45.5(3) ? C10 C9 C11 F14 . . . . 73.2(3) ? O3 C9 C11 F13 . . . . 73.6(2) ? C12 C9 C11 F13 . . . . -164.1(2) ? C10 C9 C11 F13 . . . . -45.4(3) ? O3 C9 C12 F17 . . . . -39.8(3) ? C11 C9 C12 F17 . . . . -161.0(2) ? C10 C9 C12 F17 . . . . 80.7(3) ? O3 C9 C12 F18 . . . . -164.2(2) ? C11 C9 C12 F18 . . . . 74.7(3) ? C10 C9 C12 F18 . . . . -43.7(3) ? O3 C9 C12 F16 . . . . 79.1(3) ? C11 C9 C12 F16 . . . . -42.0(3) ? C10 C9 C12 F16 . . . . -160.4(2) ? Cu1 O4 C13 C14 . . . . -178.10(16) ? Cu4 O4 C13 C14 . . . . -65.7(2) ? Cu2 O4 C13 C14 3_666 . . . 59.7(2) ? Cu1 O4 C13 C16 . . . . -57.5(2) ? Cu4 O4 C13 C16 . . . . 54.9(2) ? Cu2 O4 C13 C16 3_666 . . . -179.71(14) ? Cu1 O4 C13 C15 . . . . 62.1(2) ? Cu4 O4 C13 C15 . . . . 174.48(14) ? Cu2 O4 C13 C15 3_666 . . . -60.1(2) ? _cod_database_fobs_code 2243843