# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 186/1726 data_complex1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety [CuL2](CLO4)2 _chemical_formula_sum 'C31 H37 Cl2 Cu N7 O8' _chemical_formula_weight 770.12 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' 'N' 'N' 0.0061 0.0033 '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' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x+1/2, -y, z+1/2' _cell_length_a 9.891(11) _cell_length_b 12.416(14) _cell_length_c 26.81(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3293(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.554 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1596 _exptl_absorpt_coefficient_mu 0.888 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8400 _diffrn_reflns_av_R_equivalents 0.1071 _diffrn_reflns_av_sigmaI/netI 0.0882 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.19 _diffrn_reflns_theta_max 25.98 _reflns_number_total 5688 _reflns_number_gt 4136 _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 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0018(18) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.0(5) _refine_ls_number_reflns 5688 _refine_ls_number_parameters 444 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1294 _refine_ls_R_factor_gt 0.0933 _refine_ls_wR_factor_ref 0.2986 _refine_ls_wR_factor_gt 0.2644 _refine_ls_goodness_of_fit_ref 1.160 _refine_ls_restrained_S_all 1.160 _refine_ls_shift/su_max 0.000 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu Cu 0.16341(10) 0.21804(10) 0.16209(4) 0.0467(4) Uani 1 d . . . C1 C 0.0510(9) 0.1589(9) 0.0688(3) 0.050(2) Uani 1 d . . . C2 C 0.1916(10) 0.1047(8) 0.0683(3) 0.052(2) Uani 1 d . . . H2A H 0.1866 0.0352 0.0519 0.063 Uiso 1 calc R . . H2B H 0.2559 0.1493 0.0504 0.063 Uiso 1 calc R . . N3 N 0.2351(8) 0.0912(7) 0.1207(3) 0.0509(18) Uani 1 d . . . C4 C 0.3891(10) 0.0789(10) 0.1232(4) 0.061(3) Uani 1 d . . . H4A H 0.4132 0.0530 0.1562 0.073 Uiso 1 calc R . . H4B H 0.4164 0.0243 0.0994 0.073 Uiso 1 calc R . . C5 C 0.4680(10) 0.1800(11) 0.1129(5) 0.071(3) Uani 1 d . . . H5A H 0.4400 0.2079 0.0807 0.085 Uiso 1 calc R . . H5B H 0.5629 0.1611 0.1103 0.085 Uiso 1 calc R . . C6 C 0.4536(10) 0.2732(11) 0.1527(4) 0.063(3) Uani 1 d . . . H6A H 0.4586 0.2421 0.1859 0.076 Uiso 1 calc R . . H6B H 0.5290 0.3225 0.1491 0.076 Uiso 1 calc R . . N7 N 0.3272(8) 0.3338(7) 0.1482(3) 0.0517(18) Uani 1 d . . . C8 C 0.3279(12) 0.4167(10) 0.1895(4) 0.066(3) Uani 1 d . . . H8A H 0.3978 0.4694 0.1826 0.079 Uiso 1 calc R . . H8B H 0.3506 0.3814 0.2206 0.079 Uiso 1 calc R . . C9 C 0.1913(14) 0.4759(9) 0.1958(4) 0.068(3) Uani 1 d . . . H9A H 0.2076 0.5429 0.2134 0.081 Uiso 1 calc R . . H9B H 0.1573 0.4941 0.1629 0.081 Uiso 1 calc R . . C10 C 0.0857(11) 0.4162(8) 0.2225(4) 0.057(2) Uani 1 d . . . H10A H 0.0135 0.4658 0.2309 0.069 Uiso 1 calc R . . H10B H 0.1235 0.3895 0.2535 0.069 Uiso 1 calc R . . N11 N 0.0263(8) 0.3233(7) 0.1946(3) 0.0526(19) Uani 1 d . . . C12 C -0.0726(10) 0.3595(9) 0.1566(4) 0.057(2) Uani 1 d . . . H12A H -0.0476 0.4304 0.1446 0.069 Uiso 1 calc R . . H12B H -0.1616 0.3645 0.1716 0.069 Uiso 1 calc R . . C13 C -0.0770(9) 0.2817(9) 0.1133(3) 0.053(2) Uani 1 d . . . C14 C -0.1883(9) 0.2703(9) 0.0816(4) 0.057(2) Uani 1 d . . . H14 H -0.2673 0.3102 0.0853 0.068 Uiso 1 calc R . . C15 C -0.1705(12) 0.1927(11) 0.0435(4) 0.071(3) Uani 1 d . . . H15 H -0.2429 0.1779 0.0224 0.086 Uiso 1 calc R . . C16 C -0.0544(11) 0.1397(11) 0.0363(4) 0.064(3) Uani 1 d . . . H16 H -0.0450 0.0912 0.0102 0.077 Uiso 1 calc R . . N17 N 0.0386(8) 0.2292(7) 0.1055(3) 0.0482(17) Uani 1 d . . . C21 C 0.1825(11) -0.0194(9) 0.1404(4) 0.058(2) Uani 1 d . . . H21A H 0.2339 -0.0766 0.1247 0.070 Uiso 1 calc R . . H21B H 0.1990 -0.0234 0.1761 0.070 Uiso 1 calc R . . C22 C 0.0371(13) -0.0380(9) 0.1311(4) 0.063(3) Uani 1 d . . . N23 N -0.0530(9) 0.0154(8) 0.1597(4) 0.065(2) Uani 1 d . . . C24 C -0.1826(16) -0.0013(14) 0.1515(6) 0.092(4) Uani 1 d . . . H24 H -0.2456 0.0383 0.1695 0.111 Uiso 1 calc R . . C25 C -0.2301(19) -0.0783(16) 0.1156(7) 0.108(6) Uani 1 d . . . H25 H -0.3220 -0.0924 0.1121 0.130 Uiso 1 calc R . . C26 C -0.132(3) -0.1334(18) 0.0852(7) 0.134(9) Uani 1 d . . . H26 H -0.1564 -0.1809 0.0600 0.161 Uiso 1 calc R . . C27 C -0.0096(15) -0.1128(11) 0.0950(5) 0.077(3) Uani 1 d . . . H27 H 0.0557 -0.1501 0.0769 0.093 Uiso 1 calc R . . C31 C -0.0386(10) 0.2480(8) 0.2298(4) 0.054(2) Uani 1 d . . . H31A H -0.0893 0.1938 0.2116 0.065 Uiso 1 calc R . . H31B H -0.1005 0.2866 0.2514 0.065 Uiso 1 calc R . . C32 C 0.0713(10) 0.1947(8) 0.2607(3) 0.051(2) Uani 1 d . . . N33 N 0.1813(8) 0.1654(6) 0.2340(3) 0.0471(16) Uani 1 d . . . C34 C 0.2837(9) 0.1194(8) 0.2586(4) 0.054(2) Uani 1 d . . . H34 H 0.3601 0.0988 0.2408 0.065 Uiso 1 calc R . . C35 C 0.2807(12) 0.1016(10) 0.3086(4) 0.065(3) Uani 1 d . . . H35 H 0.3535 0.0685 0.3243 0.078 Uiso 1 calc R . . C36 C 0.1699(12) 0.1327(8) 0.3359(4) 0.063(2) Uani 1 d . . . H36 H 0.1679 0.1240 0.3703 0.076 Uiso 1 calc R . . C37 C 0.0609(12) 0.1773(9) 0.3106(4) 0.062(3) Uani 1 d . . . H37 H -0.0180 0.1950 0.3275 0.075 Uiso 1 calc R . . C41 C 0.3114(11) 0.3877(9) 0.0992(4) 0.061(3) Uani 1 d . . . H41A H 0.2197 0.4150 0.0973 0.074 Uiso 1 calc R . . H41B H 0.3207 0.3332 0.0735 0.074 Uiso 1 calc R . . C42 C 0.4046(11) 0.4778(10) 0.0866(4) 0.060(3) Uani 1 d . . . N43 N 0.5376(9) 0.4470(8) 0.0761(3) 0.060(2) Uani 1 d . . . C44 C 0.6227(12) 0.5224(13) 0.0618(4) 0.077(4) Uani 1 d . . . H44 H 0.7120 0.5031 0.0556 0.092 Uiso 1 calc R . . C45 C 0.5850(16) 0.6309(13) 0.0554(5) 0.085(4) Uani 1 d . . . H45 H 0.6473 0.6814 0.0441 0.103 Uiso 1 calc R . . C46 C 0.462(2) 0.6591(14) 0.0656(6) 0.099(5) Uani 1 d . . . H46 H 0.4359 0.7307 0.0619 0.119 Uiso 1 calc R . . C47 C 0.3664(14) 0.5828(11) 0.0822(5) 0.076(3) Uani 1 d . . . H47 H 0.2786 0.6038 0.0900 0.092 Uiso 1 calc R . . Cl1 Cl 0.0126(3) 0.5443(3) 0.01586(11) 0.0755(8) Uani 1 d . . . O51 O 0.1184(18) 0.596(3) -0.0036(6) 0.223(13) Uani 1 d . . . O52 O 0.0059(12) 0.5467(13) 0.0671(4) 0.114(4) Uani 1 d . . . O53 O 0.033(4) 0.436(2) 0.0059(7) 0.239(14) Uani 1 d . . . O54 O -0.1044(13) 0.5813(14) -0.0101(5) 0.124(4) Uani 1 d . . . Cl2 Cl 0.6187(3) 0.2763(3) 0.28613(12) 0.0675(7) Uani 1 d . . . O61 O 0.4961(11) 0.3052(11) 0.3090(6) 0.122(4) Uani 1 d . . . O62 O 0.7255(11) 0.2535(8) 0.3214(3) 0.085(3) Uani 1 d . . . O63 O 0.6021(13) 0.1836(9) 0.2551(4) 0.105(4) Uani 1 d . . . O64 O 0.6626(11) 0.3651(7) 0.2550(4) 0.089(3) Uani 1 d . . . 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 Cu 0.0396(5) 0.0539(6) 0.0467(5) 0.0011(5) 0.0010(4) -0.0002(5) C1 0.039(5) 0.070(6) 0.042(4) 0.005(4) -0.006(3) -0.001(4) C2 0.052(6) 0.058(5) 0.048(4) -0.006(4) 0.011(4) 0.004(4) N3 0.046(4) 0.050(5) 0.057(4) 0.009(4) 0.000(4) -0.003(3) C4 0.052(5) 0.074(7) 0.056(5) -0.007(5) 0.001(4) 0.015(5) C5 0.040(5) 0.086(8) 0.088(7) 0.002(6) 0.015(5) 0.005(5) C6 0.040(5) 0.083(7) 0.066(6) 0.018(6) -0.003(4) -0.004(5) N7 0.034(4) 0.060(4) 0.061(4) 0.006(4) -0.001(3) -0.012(4) C8 0.058(6) 0.084(8) 0.056(5) 0.002(5) 0.002(5) -0.017(6) C9 0.097(9) 0.045(5) 0.062(5) -0.010(4) 0.012(6) -0.005(6) C10 0.059(6) 0.048(5) 0.066(6) -0.011(5) 0.012(5) 0.005(4) N11 0.047(4) 0.056(5) 0.055(4) -0.005(4) 0.007(3) -0.002(4) C12 0.042(5) 0.066(6) 0.064(6) 0.014(5) 0.002(4) 0.008(4) C13 0.038(4) 0.062(6) 0.058(5) 0.014(5) 0.003(4) 0.000(5) C14 0.040(5) 0.067(6) 0.064(5) 0.016(5) -0.001(4) 0.006(5) C15 0.056(6) 0.099(9) 0.059(5) 0.010(6) -0.014(5) -0.002(6) C16 0.056(6) 0.087(8) 0.049(5) -0.007(5) -0.001(4) 0.002(6) N17 0.045(4) 0.052(4) 0.048(4) 0.007(3) 0.002(3) 0.005(4) C21 0.063(7) 0.055(6) 0.057(5) 0.010(4) 0.002(5) 0.005(5) C22 0.084(8) 0.055(6) 0.049(5) 0.016(4) -0.008(5) -0.013(6) N23 0.052(5) 0.079(6) 0.065(5) 0.016(5) -0.003(4) 0.007(4) C24 0.075(9) 0.110(11) 0.092(9) 0.005(8) -0.006(7) -0.017(8) C25 0.086(10) 0.134(16) 0.104(11) 0.043(11) -0.039(9) -0.031(11) C26 0.17(2) 0.144(17) 0.094(10) 0.023(11) -0.046(12) -0.100(17) C27 0.080(9) 0.067(7) 0.084(8) 0.003(6) -0.019(7) -0.003(7) C31 0.040(5) 0.062(6) 0.060(5) 0.000(4) 0.002(4) -0.003(4) C32 0.044(5) 0.059(6) 0.050(4) -0.002(4) 0.002(4) 0.004(4) N33 0.044(4) 0.053(4) 0.044(3) 0.007(3) 0.007(3) -0.004(3) C34 0.034(4) 0.063(6) 0.066(5) -0.005(5) 0.000(4) -0.001(4) C35 0.058(6) 0.077(7) 0.060(6) 0.014(5) -0.012(5) -0.002(6) C36 0.075(7) 0.059(6) 0.055(5) 0.013(5) -0.003(6) -0.007(5) C37 0.059(6) 0.059(6) 0.069(6) 0.005(5) 0.005(5) -0.008(5) C41 0.056(6) 0.069(6) 0.060(5) -0.005(5) -0.001(4) -0.003(5) C42 0.054(6) 0.071(7) 0.053(5) 0.011(5) 0.000(4) -0.005(5) N43 0.051(5) 0.070(6) 0.060(5) 0.002(4) 0.003(4) -0.011(4) C44 0.049(6) 0.118(11) 0.065(6) 0.016(7) -0.001(5) -0.038(7) C45 0.082(9) 0.100(11) 0.075(7) 0.020(7) -0.002(6) -0.043(9) C46 0.121(15) 0.070(9) 0.105(11) 0.004(8) -0.013(10) -0.018(9) C47 0.074(8) 0.080(8) 0.075(7) 0.019(6) 0.017(6) -0.014(7) Cl1 0.0581(15) 0.101(2) 0.0677(15) 0.0062(15) 0.0077(13) -0.0002(16) O51 0.110(11) 0.41(4) 0.152(14) 0.108(19) 0.025(10) -0.061(17) O52 0.093(8) 0.171(12) 0.078(6) -0.002(7) 0.012(5) 0.027(8) O53 0.36(4) 0.22(2) 0.138(14) -0.055(15) -0.051(18) 0.11(3) O54 0.089(8) 0.165(12) 0.119(8) 0.031(9) -0.012(7) 0.007(8) Cl2 0.0461(12) 0.0638(15) 0.0925(17) 0.0041(15) -0.0089(12) -0.0036(12) O61 0.067(6) 0.122(9) 0.176(11) -0.009(9) 0.040(7) 0.019(7) O62 0.090(6) 0.094(7) 0.073(4) 0.004(4) -0.023(5) -0.005(5) O63 0.123(9) 0.084(7) 0.110(7) -0.009(6) -0.051(7) 0.006(6) O64 0.065(5) 0.079(6) 0.123(7) 0.030(5) -0.015(5) -0.005(5) _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 Cu N17 1.962(7) . ? Cu N33 2.043(7) . ? Cu N3 2.053(9) . ? Cu N11 2.075(8) . ? Cu N7 2.198(8) . ? C1 N17 1.321(13) . ? C1 C16 1.378(14) . ? C1 C2 1.545(14) . ? C2 N3 1.479(12) . ? N3 C4 1.533(13) . ? N3 C21 1.562(13) . ? C4 C5 1.504(17) . ? C5 C6 1.581(18) . ? C6 N7 1.464(14) . ? N7 C41 1.483(13) . ? N7 C8 1.510(14) . ? C8 C9 1.547(17) . ? C9 C10 1.467(16) . ? C10 N11 1.495(13) . ? N11 C31 1.476(13) . ? N11 C12 1.482(13) . ? C12 C13 1.511(16) . ? C13 N17 1.332(12) . ? C13 C14 1.397(13) . ? C14 C15 1.416(17) . ? C15 C16 1.338(17) . ? C21 C22 1.478(16) . ? C22 N23 1.349(16) . ? C22 C27 1.419(17) . ? N23 C24 1.318(18) . ? C24 C25 1.43(2) . ? C25 C26 1.44(3) . ? C26 C27 1.26(2) . ? C31 C32 1.518(13) . ? C32 N33 1.352(12) . ? C32 C37 1.358(15) . ? N33 C34 1.337(13) . ? C34 C35 1.359(15) . ? C35 C36 1.372(17) . ? C36 C37 1.390(17) . ? C41 C42 1.489(16) . ? C42 C47 1.363(19) . ? C42 N43 1.399(15) . ? N43 C44 1.316(15) . ? C44 C45 1.41(2) . ? C45 C46 1.30(2) . ? C46 C47 1.41(2) . ? Cl1 O51 1.337(17) . ? Cl1 O52 1.376(11) . ? Cl1 O53 1.39(2) . ? Cl1 O54 1.426(13) . ? Cl2 O61 1.406(10) . ? Cl2 O63 1.429(11) . ? Cl2 O62 1.446(9) . ? Cl2 O64 1.449(9) . ? 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 N17 Cu N33 143.8(3) . . ? N17 Cu N3 81.5(3) . . ? N33 Cu N3 103.6(3) . . ? N17 Cu N11 82.5(3) . . ? N33 Cu N11 82.1(3) . . ? N3 Cu N11 159.3(3) . . ? N17 Cu N7 106.7(3) . . ? N33 Cu N7 107.8(3) . . ? N3 Cu N7 99.0(3) . . ? N11 Cu N7 98.1(3) . . ? N17 C1 C16 120.9(9) . . ? N17 C1 C2 112.2(8) . . ? C16 C1 C2 126.9(9) . . ? N3 C2 C1 107.7(7) . . ? C2 N3 C4 110.0(8) . . ? C2 N3 C21 109.0(8) . . ? C4 N3 C21 103.2(8) . . ? C2 N3 Cu 109.1(6) . . ? C4 N3 Cu 113.3(7) . . ? C21 N3 Cu 112.1(6) . . ? C5 C4 N3 115.1(9) . . ? C4 C5 C6 116.0(9) . . ? N7 C6 C5 113.4(8) . . ? C6 N7 C41 113.3(8) . . ? C6 N7 C8 106.6(8) . . ? C41 N7 C8 110.0(8) . . ? C6 N7 Cu 106.2(7) . . ? C41 N7 Cu 111.5(6) . . ? C8 N7 Cu 109.0(6) . . ? N7 C8 C9 113.5(9) . . ? C10 C9 C8 115.8(10) . . ? C9 C10 N11 115.2(8) . . ? C31 N11 C12 110.2(8) . . ? C31 N11 C10 109.9(8) . . ? C12 N11 C10 111.7(8) . . ? C31 N11 Cu 98.8(6) . . ? C12 N11 Cu 109.5(6) . . ? C10 N11 Cu 116.0(6) . . ? N11 C12 C13 110.7(8) . . ? N17 C13 C14 122.1(10) . . ? N17 C13 C12 114.1(8) . . ? C14 C13 C12 123.6(9) . . ? C13 C14 C15 114.2(9) . . ? C16 C15 C14 123.0(10) . . ? C15 C16 C1 118.3(11) . . ? C1 N17 C13 121.3(8) . . ? C1 N17 Cu 118.1(6) . . ? C13 N17 Cu 117.0(6) . . ? C22 C21 N3 113.8(8) . . ? N23 C22 C27 119.6(12) . . ? N23 C22 C21 118.0(10) . . ? C27 C22 C21 122.3(12) . . ? C24 N23 C22 118.1(12) . . ? N23 C24 C25 122.4(16) . . ? C24 C25 C26 118.3(15) . . ? C27 C26 C25 115.6(17) . . ? C26 C27 C22 125.9(18) . . ? N11 C31 C32 108.3(8) . . ? N33 C32 C37 122.6(9) . . ? N33 C32 C31 113.9(8) . . ? C37 C32 C31 123.5(9) . . ? C34 N33 C32 117.6(8) . . ? C34 N33 Cu 131.9(6) . . ? C32 N33 Cu 110.1(6) . . ? N33 C34 C35 122.7(10) . . ? C34 C35 C36 119.8(10) . . ? C35 C36 C37 118.2(10) . . ? C32 C37 C36 119.0(11) . . ? N7 C41 C42 118.4(9) . . ? C47 C42 N43 120.4(11) . . ? C47 C42 C41 124.5(11) . . ? N43 C42 C41 115.0(10) . . ? C44 N43 C42 117.7(11) . . ? N43 C44 C45 123.1(13) . . ? C46 C45 C44 118.8(13) . . ? C45 C46 C47 120.9(16) . . ? C42 C47 C46 119.0(14) . . ? O51 Cl1 O52 114.7(11) . . ? O51 Cl1 O53 106(2) . . ? O52 Cl1 O53 102.7(11) . . ? O51 Cl1 O54 106.8(11) . . ? O52 Cl1 O54 116.2(8) . . ? O53 Cl1 O54 109.5(15) . . ? O61 Cl2 O63 111.2(8) . . ? O61 Cl2 O62 113.2(8) . . ? O63 Cl2 O62 107.9(6) . . ? O61 Cl2 O64 108.4(8) . . ? O63 Cl2 O64 108.2(7) . . ? O62 Cl2 O64 107.8(6) . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 25.98 _diffrn_measured_fraction_theta_full 0.963 _refine_diff_density_max 1.435 _refine_diff_density_min -0.812 _refine_diff_density_rms 0.129