Electronic Supplementary Material for CrystEngComm This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Akiko Hori' _publ_contact_author_address ; Department of Chemistry Kitasato University Kitasato1-15-1 Sagamihara-shi, Kanagawa 228-8555 JAPAN ; _publ_contact_author_email HORI@KITASATO-U.AC.JP _publ_section_title ; Cation-pi and arene-perfluoroarene interactions between Cu(II) fluorine-substituted beta-diketone and benzenes ; loop_ _publ_author_name A.Hori T.Arii data_shelxl _database_code_depnum_ccdc_archive 'CCDC 626491' _audit_creation_method SHELXL-97 _chemical_name_systematic ; Bis[bis(pentafluorobenzoyl)methane]copper(II) ; _chemical_name_common Bis(bis(pentafluorobenzoyl)methane)copper(ii) _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H20 Cu F20 O4' _chemical_formula_weight 1104.18 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' Cu Cu 0.3201 1.2651 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/4, y+1/4, z+1/4' 'x+1/4, -y+1/4, z+1/4' '-x+1/2, -y, z+1/2' 'x, y+1/2, z+1/2' '-x+1/4, y+3/4, z+3/4' 'x+1/4, -y+3/4, z+3/4' '-x+1/2, -y+1/2, z+1' 'x+1/2, y, z+1/2' '-x+3/4, y+1/4, z+3/4' 'x+3/4, -y+1/4, z+3/4' '-x+1, -y, z+1' 'x+1/2, y+1/2, z' '-x+3/4, y+3/4, z+1/4' 'x+3/4, -y+3/4, z+1/4' '-x+1, -y+1/2, z+1/2' _cell_length_a 27.098(4) _cell_length_b 47.336(8) _cell_length_c 6.933(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8893(9) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 24 _cell_measurement_theta_min 14.8 _cell_measurement_theta_max 15.0 _exptl_crystal_description prismatic _exptl_crystal_colour 'dark green' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.649 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4392 _exptl_absorpt_coefficient_mu 0.621 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.7674 _exptl_absorpt_correction_T_max 0.8356 _exptl_absorpt_process_details none _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.0 _diffrn_reflns_number 3270 _diffrn_reflns_av_R_equivalents 0.033 _diffrn_reflns_av_sigmaI/netI 0.0171 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 61 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 27.50 _reflns_number_total 2853 _reflns_number_gt 2541 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+3.1811P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.011(16) _refine_ls_number_reflns 3174 _refine_ls_number_parameters 331 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0472 _refine_ls_R_factor_gt 0.0318 _refine_ls_wR_factor_ref 0.0945 _refine_ls_wR_factor_gt 0.0865 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 1.0000 0.0000 0.41315(10) 0.05812(15) Uani 1 2 d S . . F1 F 1.03341(10) 0.08562(5) 0.6725(5) 0.1012(8) Uani 1 1 d . . . F2 F 1.03751(11) 0.14175(4) 0.6397(6) 0.1109(10) Uani 1 1 d . . . F3 F 1.07288(9) 0.16544(4) 0.3137(5) 0.1065(10) Uani 1 1 d . . . F4 F 1.10545(13) 0.13236(5) 0.0242(5) 0.1168(10) Uani 1 1 d . . . F5 F 1.10520(10) 0.07605(5) 0.0591(5) 0.0969(8) Uani 1 1 d . . . F6 F 1.13876(12) -0.03333(7) 0.6925(5) 0.1273(11) Uani 1 1 d . . . F7 F 1.22518(13) -0.06038(7) 0.6923(6) 0.1455(14) Uani 1 1 d . . . F8 F 1.28648(8) -0.05644(4) 0.3861(7) 0.1218(13) Uani 1 1 d . . . F9 F 1.25873(10) -0.02599(7) 0.0726(7) 0.1337(15) Uani 1 1 d . . . F10 F 1.17343(10) 0.00209(6) 0.0749(5) 0.1138(10) Uani 1 1 d . . . O1 O 1.02048(7) 0.03850(4) 0.4076(5) 0.0651(6) Uani 1 1 d . . . O2 O 1.06684(7) -0.01384(4) 0.4091(5) 0.0653(6) Uani 1 1 d . . . C1 C 1.05176(12) 0.09636(7) 0.5104(7) 0.0686(9) Uani 1 1 d . . . C2 C 1.05380(13) 0.12541(7) 0.4957(8) 0.0728(10) Uani 1 1 d . . . C3 C 1.07152(13) 0.13725(7) 0.3317(8) 0.0748(11) Uani 1 1 d . . . C4 C 1.08836(13) 0.12068(7) 0.1865(7) 0.0750(10) Uani 1 1 d . . . C5 C 1.08740(11) 0.09162(7) 0.2058(6) 0.0690(10) Uani 1 1 d . . . C6 C 1.06883(10) 0.07887(6) 0.3664(6) 0.0591(8) Uani 1 1 d . . . C7 C 1.06410(9) 0.04723(6) 0.3834(6) 0.0582(8) Uani 1 1 d . . . C8 C 1.10632(10) 0.03054(6) 0.3730(7) 0.0699(11) Uani 1 1 d . . . H8 H 1.1367 0.0393 0.3557 0.084 Uiso 1 1 calc R . . C9 C 1.10487(10) 0.00136(6) 0.3875(7) 0.0603(9) Uani 1 1 d . . . C10 C 1.15332(10) -0.01459(5) 0.3842(7) 0.0637(9) Uani 1 1 d . . . C11 C 1.16733(14) -0.03104(8) 0.5370(8) 0.0820(11) Uani 1 1 d . . . C12 C 1.21262(17) -0.04496(9) 0.5390(9) 0.0917(14) Uani 1 1 d . . . C13 C 1.24290(13) -0.04301(7) 0.3870(10) 0.0894(15) Uani 1 1 d . . . C14 C 1.22977(13) -0.02749(7) 0.2285(9) 0.0862(15) Uani 1 1 d . . . C15 C 1.18474(12) -0.01333(7) 0.2297(8) 0.0758(11) Uani 1 1 d . . . C16 C 1.04779(19) 0.00803(13) -0.0891(12) 0.1150(16) Uani 1 1 d . . . H16 H 1.0808 0.0135 -0.0881 0.138 Uiso 1 1 calc R . . C17 C 1.0127(2) 0.02723(10) -0.0920(13) 0.119(2) Uani 1 1 d . . . H17 H 1.0212 0.0462 -0.0970 0.143 Uiso 1 1 calc R . . C18 C 0.9644(2) 0.01988(12) -0.0877(17) 0.138(3) Uani 1 1 d . . . H18 H 0.9400 0.0337 -0.0839 0.166 Uiso 1 1 calc R . . C19 C 1.17847(16) 0.11687(12) 0.6413(11) 0.1067(17) Uani 1 1 d . . . H19 H 1.1686 0.1065 0.7487 0.128 Uiso 1 1 calc R . . C20 C 1.17645(17) 0.14592(12) 0.6422(11) 0.1080(16) Uani 1 1 d . . . H20 H 1.1659 0.1553 0.7526 0.130 Uiso 1 1 calc R . . C21 C 1.18947(17) 0.16092(10) 0.4859(13) 0.111(2) Uani 1 1 d . . . H21 H 1.1873 0.1805 0.4880 0.134 Uiso 1 1 calc R . . C22 C 1.20576(18) 0.14758(13) 0.3256(11) 0.1113(18) Uani 1 1 d . . . H22 H 1.2151 0.1579 0.2176 0.134 Uiso 1 1 calc R . . C23 C 1.20847(18) 0.11866(13) 0.3234(12) 0.1121(19) Uani 1 1 d . . . H23 H 1.2195 0.1093 0.2136 0.135 Uiso 1 1 calc R . . C24 C 1.19500(17) 0.10371(10) 0.4820(13) 0.110(2) Uani 1 1 d . . . H24 H 1.1972 0.0841 0.4804 0.132 Uiso 1 1 calc R . . 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 0.0450(2) 0.0536(2) 0.0757(3) 0.000 0.000 -0.0107(2) F1 0.1263(19) 0.0799(13) 0.0973(18) -0.0073(16) 0.028(2) -0.0064(12) F2 0.1272(19) 0.0718(12) 0.134(3) -0.0333(18) 0.015(2) 0.0123(12) F3 0.1081(16) 0.0498(9) 0.161(3) 0.0110(14) -0.0125(19) 0.0064(10) F4 0.140(2) 0.0871(15) 0.123(2) 0.0324(19) 0.020(2) -0.0073(15) F5 0.1108(17) 0.0804(13) 0.0994(19) -0.0066(14) 0.0284(16) -0.0064(12) F6 0.132(2) 0.146(2) 0.104(2) 0.028(2) 0.021(2) 0.0556(19) F7 0.157(3) 0.141(2) 0.139(3) 0.020(3) -0.024(3) 0.071(2) F8 0.0719(12) 0.0839(13) 0.210(4) -0.025(2) -0.014(2) 0.0274(10) F9 0.0900(16) 0.1102(19) 0.201(4) 0.024(2) 0.067(2) 0.0158(14) F10 0.0900(16) 0.122(2) 0.129(3) 0.042(2) 0.0334(18) 0.0196(14) O1 0.0481(9) 0.0533(9) 0.0939(17) -0.0032(14) 0.0029(14) -0.0074(8) O2 0.0515(10) 0.0553(10) 0.0891(16) 0.0011(14) -0.0003(14) -0.0095(8) C1 0.0571(16) 0.0607(16) 0.088(3) -0.008(2) 0.0022(19) -0.0056(13) C2 0.0600(18) 0.0581(16) 0.100(3) -0.014(2) -0.007(2) 0.0041(14) C3 0.0597(17) 0.0516(15) 0.113(3) 0.001(2) -0.007(2) 0.0022(13) C4 0.0627(17) 0.0662(17) 0.096(3) 0.016(2) -0.001(2) -0.0065(14) C5 0.0532(15) 0.0638(16) 0.090(3) 0.0004(19) 0.0008(18) -0.0018(13) C6 0.0418(12) 0.0530(14) 0.083(2) -0.0002(16) -0.0016(14) -0.0057(11) C7 0.0480(12) 0.0515(13) 0.075(2) -0.0027(16) 0.0002(16) -0.0097(10) C8 0.0468(13) 0.0533(13) 0.110(3) -0.0048(19) 0.0003(19) -0.0102(11) C9 0.0481(11) 0.0560(13) 0.077(3) -0.0013(17) -0.0027(17) -0.0050(11) C10 0.0499(13) 0.0468(14) 0.094(3) -0.0051(17) -0.0017(19) -0.0060(11) C11 0.075(2) 0.074(2) 0.098(3) 0.001(2) 0.002(2) 0.0086(17) C12 0.089(3) 0.073(2) 0.114(4) -0.003(3) -0.019(3) 0.028(2) C13 0.0628(18) 0.0506(16) 0.155(5) -0.016(3) -0.011(3) 0.0063(13) C14 0.0571(17) 0.0556(16) 0.146(5) -0.007(2) 0.024(3) -0.0057(14) C15 0.0598(17) 0.0548(15) 0.113(3) 0.006(2) 0.009(2) -0.0049(13) C16 0.088(3) 0.157(5) 0.100(3) 0.020(6) 0.008(4) -0.021(3) C17 0.144(5) 0.081(2) 0.134(5) 0.016(4) -0.026(6) -0.022(3) C18 0.140(5) 0.104(3) 0.171(7) -0.011(5) -0.046(6) 0.037(3) C19 0.070(2) 0.118(4) 0.132(5) 0.020(4) -0.002(4) -0.001(2) C20 0.077(2) 0.130(4) 0.118(4) -0.011(4) 0.000(3) -0.003(3) C21 0.070(3) 0.088(3) 0.175(7) -0.005(4) -0.009(4) -0.015(2) C22 0.075(3) 0.126(4) 0.133(5) 0.009(4) 0.008(3) -0.016(3) C23 0.070(2) 0.122(4) 0.144(6) -0.030(4) -0.003(3) 0.006(3) C24 0.065(2) 0.088(3) 0.176(7) -0.003(4) -0.028(3) 0.004(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O1 1.9055(18) 12_654 ? Cu1 O1 1.9055(18) . ? Cu1 O2 1.926(2) 12_654 ? Cu1 O2 1.926(2) . ? F1 C1 1.330(5) . ? F2 C2 1.338(5) . ? F3 C3 1.341(4) . ? F4 C4 1.336(6) . ? F5 C5 1.346(5) . ? F6 C11 1.332(6) . ? F7 C12 1.334(6) . ? F8 C13 1.341(4) . ? F9 C14 1.338(6) . ? F10 C15 1.333(5) . ? O1 C7 1.263(3) . ? O2 C9 1.266(3) . ? C1 C6 1.377(5) . ? C1 C2 1.380(5) . ? C2 C3 1.355(6) . ? C3 C4 1.355(6) . ? C4 C5 1.382(5) . ? C5 C6 1.363(5) . ? C6 C7 1.508(4) . ? C7 C8 1.392(4) . ? C8 C9 1.385(4) . ? C8 H8 0.9300 . ? C9 C10 1.515(4) . ? C10 C11 1.369(6) . ? C10 C15 1.369(6) . ? C11 C12 1.393(5) . ? C12 C13 1.339(8) . ? C13 C14 1.369(8) . ? C14 C15 1.392(5) . ? C16 C17 1.316(7) . ? C16 C18 1.362(8) 12_654 ? C16 H16 0.9300 . ? C17 C18 1.354(8) . ? C17 H17 0.9300 . ? C18 C16 1.362(8) 12_654 ? C18 H18 0.9300 . ? C19 C24 1.345(9) . ? C19 C20 1.376(7) . ? C19 H19 0.9300 . ? C20 C21 1.342(9) . ? C20 H20 0.9300 . ? C21 C22 1.353(10) . ? C21 H21 0.9300 . ? C22 C23 1.371(7) . ? C22 H22 0.9300 . ? C23 C24 1.357(10) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? 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 _geom_angle_publ_flag O1 Cu1 O1 177.7(2) 12_654 . ? O1 Cu1 O2 92.93(8) 12_654 12_654 ? O1 Cu1 O2 87.03(8) . 12_654 ? O1 Cu1 O2 87.03(8) 12_654 . ? O1 Cu1 O2 92.93(8) . . ? O2 Cu1 O2 178.31(19) 12_654 . ? C7 O1 Cu1 126.03(18) . . ? C9 O2 Cu1 125.01(19) . . ? F1 C1 C6 120.5(3) . . ? F1 C1 C2 117.3(4) . . ? C6 C1 C2 122.1(4) . . ? F2 C2 C3 120.3(3) . . ? F2 C2 C1 120.5(4) . . ? C3 C2 C1 119.2(4) . . ? F3 C3 C2 120.0(4) . . ? F3 C3 C4 119.8(4) . . ? C2 C3 C4 120.2(3) . . ? F4 C4 C3 120.2(3) . . ? F4 C4 C5 120.0(4) . . ? C3 C4 C5 119.8(4) . . ? F5 C5 C6 120.5(3) . . ? F5 C5 C4 117.7(4) . . ? C6 C5 C4 121.8(4) . . ? C5 C6 C1 116.7(3) . . ? C5 C6 C7 122.4(3) . . ? C1 C6 C7 120.8(3) . . ? O1 C7 C8 126.2(2) . . ? O1 C7 C6 114.5(2) . . ? C8 C7 C6 119.3(2) . . ? C9 C8 C7 122.6(2) . . ? C9 C8 H8 118.7 . . ? C7 C8 H8 118.7 . . ? O2 C9 C8 126.8(3) . . ? O2 C9 C10 115.1(2) . . ? C8 C9 C10 118.1(2) . . ? C11 C10 C15 117.3(3) . . ? C11 C10 C9 120.8(4) . . ? C15 C10 C9 121.9(4) . . ? F6 C11 C10 120.8(3) . . ? F6 C11 C12 117.7(4) . . ? C10 C11 C12 121.4(5) . . ? F7 C12 C13 120.6(4) . . ? F7 C12 C11 119.4(5) . . ? C13 C12 C11 120.0(5) . . ? C12 C13 F8 120.7(5) . . ? C12 C13 C14 120.6(4) . . ? F8 C13 C14 118.7(5) . . ? F9 C14 C13 121.7(4) . . ? F9 C14 C15 119.6(5) . . ? C13 C14 C15 118.8(5) . . ? F10 C15 C10 120.7(3) . . ? F10 C15 C14 117.4(4) . . ? C10 C15 C14 121.9(4) . . ? C17 C16 C18 119.6(5) . 12_654 ? C17 C16 H16 120.2 . . ? C18 C16 H16 120.2 12_654 . ? C16 C17 C18 121.4(5) . . ? C16 C17 H17 119.3 . . ? C18 C17 H17 119.3 . . ? C17 C18 C16 118.9(5) . 12_654 ? C17 C18 H18 120.5 . . ? C16 C18 H18 120.5 12_654 . ? C24 C19 C20 118.7(7) . . ? C24 C19 H19 120.7 . . ? C20 C19 H19 120.7 . . ? C21 C20 C19 121.0(6) . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 119.5 . . ? C20 C21 C22 120.1(5) . . ? C20 C21 H21 119.9 . . ? C22 C21 H21 119.9 . . ? C21 C22 C23 119.5(7) . . ? C21 C22 H22 120.2 . . ? C23 C22 H22 120.2 . . ? C24 C23 C22 119.8(7) . . ? C24 C23 H23 120.1 . . ? C22 C23 H23 120.1 . . ? C19 C24 C23 120.9(5) . . ? C19 C24 H24 119.6 . . ? C23 C24 H24 119.6 . . ? 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_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Cu1 O1 C7 -81.4(3) 12_654 . . . ? O2 Cu1 O1 C7 -170.6(3) 12_654 . . . ? O2 Cu1 O1 C7 7.7(3) . . . . ? O1 Cu1 O2 C9 171.2(4) 12_654 . . . ? O1 Cu1 O2 C9 -6.5(4) . . . . ? O2 Cu1 O2 C9 82.3(4) 12_654 . . . ? F1 C1 C2 F2 -0.4(5) . . . . ? C6 C1 C2 F2 -179.0(3) . . . . ? F1 C1 C2 C3 -179.0(3) . . . . ? C6 C1 C2 C3 2.4(6) . . . . ? F2 C2 C3 F3 0.2(5) . . . . ? C1 C2 C3 F3 178.7(3) . . . . ? F2 C2 C3 C4 179.5(3) . . . . ? C1 C2 C3 C4 -1.9(6) . . . . ? F3 C3 C4 F4 -1.2(6) . . . . ? C2 C3 C4 F4 179.5(3) . . . . ? F3 C3 C4 C5 179.4(3) . . . . ? C2 C3 C4 C5 0.1(6) . . . . ? F4 C4 C5 F5 1.6(5) . . . . ? C3 C4 C5 F5 -179.0(3) . . . . ? F4 C4 C5 C6 -177.9(3) . . . . ? C3 C4 C5 C6 1.5(5) . . . . ? F5 C5 C6 C1 179.5(3) . . . . ? C4 C5 C6 C1 -1.1(5) . . . . ? F5 C5 C6 C7 -4.1(5) . . . . ? C4 C5 C6 C7 175.4(3) . . . . ? F1 C1 C6 C5 -179.5(3) . . . . ? C2 C1 C6 C5 -0.9(5) . . . . ? F1 C1 C6 C7 4.0(5) . . . . ? C2 C1 C6 C7 -177.4(3) . . . . ? Cu1 O1 C7 C8 -6.0(6) . . . . ? Cu1 O1 C7 C6 174.4(3) . . . . ? C5 C6 C7 O1 -119.4(4) . . . . ? C1 C6 C7 O1 57.0(5) . . . . ? C5 C6 C7 C8 61.0(5) . . . . ? C1 C6 C7 C8 -122.7(4) . . . . ? O1 C7 C8 C9 0.4(7) . . . . ? C6 C7 C8 C9 180.0(4) . . . . ? Cu1 O2 C9 C8 3.6(7) . . . . ? Cu1 O2 C9 C10 -178.5(3) . . . . ? C7 C8 C9 O2 0.8(8) . . . . ? C7 C8 C9 C10 -177.0(4) . . . . ? O2 C9 C10 C11 -58.5(5) . . . . ? C8 C9 C10 C11 119.6(4) . . . . ? O2 C9 C10 C15 121.3(4) . . . . ? C8 C9 C10 C15 -60.6(5) . . . . ? C15 C10 C11 F6 180.0(4) . . . . ? C9 C10 C11 F6 -0.2(6) . . . . ? C15 C10 C11 C12 2.7(6) . . . . ? C9 C10 C11 C12 -177.5(4) . . . . ? F6 C11 C12 F7 1.4(7) . . . . ? C10 C11 C12 F7 178.8(4) . . . . ? F6 C11 C12 C13 -179.2(4) . . . . ? C10 C11 C12 C13 -1.8(7) . . . . ? F7 C12 C13 F8 -0.2(7) . . . . ? C11 C12 C13 F8 -179.6(4) . . . . ? F7 C12 C13 C14 179.2(4) . . . . ? C11 C12 C13 C14 -0.2(7) . . . . ? C12 C13 C14 F9 -177.8(4) . . . . ? F8 C13 C14 F9 1.6(6) . . . . ? C12 C13 C14 C15 1.2(6) . . . . ? F8 C13 C14 C15 -179.4(3) . . . . ? C11 C10 C15 F10 179.5(3) . . . . ? C9 C10 C15 F10 -0.3(5) . . . . ? C11 C10 C15 C14 -1.7(5) . . . . ? C9 C10 C15 C14 178.5(3) . . . . ? F9 C14 C15 F10 -2.3(6) . . . . ? C13 C14 C15 F10 178.7(3) . . . . ? F9 C14 C15 C10 178.8(4) . . . . ? C13 C14 C15 C10 -0.2(6) . . . . ? C18 C16 C17 C18 2.0(12) 12_654 . . . ? C16 C17 C18 C16 -2.9(15) . . . 12_654 ? C24 C19 C20 C21 1.7(7) . . . . ? C19 C20 C21 C22 -1.3(8) . . . . ? C20 C21 C22 C23 0.6(8) . . . . ? C21 C22 C23 C24 -0.3(8) . . . . ? C20 C19 C24 C23 -1.4(7) . . . . ? C22 C23 C24 C19 0.7(8) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.167 _refine_diff_density_min -0.363 _refine_diff_density_rms 0.049