data_F:\structures\am169\am169.CIF _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'am169' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H44 Cl2 Cu2 N6 O10' _chemical_formula_weight 1086.89 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source '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' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' -1.9646 0.5888 '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+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 9.6972(8) _cell_length_b 10.4822(8) _cell_length_c 45.648(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4640.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 1002 _cell_measurement_theta_min 3.87 _cell_measurement_theta_max 58.91 _exptl_crystal_description 'plate' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas '0' _exptl_crystal_density_diffrn 1.556 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2232 _exptl_absorpt_coefficient_mu 2.760 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.7698 _exptl_absorpt_correction_T_max 0.8743 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Multi-wire area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23938 _diffrn_reflns_av_R_equivalents 0.0577 _diffrn_reflns_av_sigmaI/netI 0.0501 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -49 _diffrn_reflns_limit_l_max 50 _diffrn_reflns_theta_min 3.87 _diffrn_reflns_theta_max 59.06 _reflns_number_total 6537 _reflns_number_gt 5894 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker FRODO' _computing_cell_refinement 'Bruker FRODO' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0500P)^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 none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.019(16) _refine_ls_number_reflns 6537 _refine_ls_number_parameters 631 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0398 _refine_ls_R_factor_gt 0.0354 _refine_ls_wR_factor_ref 0.0857 _refine_ls_wR_factor_gt 0.0841 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.042 _refine_ls_shift/su_mean 0.001 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 0.07551(5) 0.15146(5) 0.844141(11) 0.02183(14) Uani 1 1 d . . . Cu2 Cu 0.04698(6) 0.27342(5) 0.901045(11) 0.02261(14) Uani 1 1 d . . . Cl1 Cl -0.25491(10) -0.00451(9) 0.83399(2) 0.0312(2) Uani 1 1 d . . . Cl2 Cl 0.26874(10) 0.53107(9) 0.89675(2) 0.0299(2) Uani 1 1 d . . . O1 O -0.0078(3) 0.2981(2) 0.86154(6) 0.0246(6) Uani 1 1 d . . . O2 O 0.1343(3) 0.1288(3) 0.88347(5) 0.0255(6) Uani 1 1 d . . . O3 O -0.1658(3) 0.0609(3) 0.85433(6) 0.0416(8) Uani 1 1 d . . . O4 O -0.1755(3) -0.0963(3) 0.81785(7) 0.0439(8) Uani 1 1 d . . . O5 O -0.3112(3) 0.0884(3) 0.81376(7) 0.0393(7) Uani 1 1 d . . . O6 O -0.3633(3) -0.0653(3) 0.84940(8) 0.0514(9) Uani 1 1 d . . . O7 O 0.2502(3) 0.3944(3) 0.89545(7) 0.0372(7) Uani 1 1 d . . . O8 O 0.4035(3) 0.5598(3) 0.88664(9) 0.0583(10) Uani 1 1 d . . . O9 O 0.1674(4) 0.5918(4) 0.87882(8) 0.0663(11) Uani 1 1 d . . . O10 O 0.2519(3) 0.5723(3) 0.92624(7) 0.0447(8) Uani 1 1 d . . . N1 N 0.0202(3) 0.1928(3) 0.80572(6) 0.0171(7) Uani 1 1 d . . . N2 N 0.1815(3) 0.0139(3) 0.82963(6) 0.0176(7) Uani 1 1 d . . . N3 N 0.1039(3) 0.2305(3) 0.93969(6) 0.0226(7) Uani 1 1 d . . . N4 N -0.0819(3) 0.3909(3) 0.91647(6) 0.0212(7) Uani 1 1 d . . . N5 N -0.1398(5) 0.0155(5) 0.93016(11) 0.0655(14) Uani 1 1 d . . . N6 N 0.3372(4) 0.2901(4) 0.82156(8) 0.0417(9) Uani 1 1 d . . . C1 C -0.1102(3) 0.3659(3) 0.85088(8) 0.0168(8) Uani 1 1 d . . . C2 C -0.1871(4) 0.4495(3) 0.86950(8) 0.0177(8) Uani 1 1 d . . . C3 C -0.2915(4) 0.5243(3) 0.85723(8) 0.0201(8) Uani 1 1 d . . . H3A H -0.3405 0.5814 0.8696 0.024 Uiso 1 1 calc R . . C4 C -0.3266(4) 0.5190(4) 0.82789(8) 0.0200(8) Uani 1 1 d . . . C5 C -0.2530(4) 0.4333(3) 0.81014(8) 0.0195(8) Uani 1 1 d . . . H5A H -0.2774 0.4266 0.7900 0.023 Uiso 1 1 calc R . . C6 C -0.1456(4) 0.3576(3) 0.82073(8) 0.0180(8) Uani 1 1 d . . . C7 C -0.4395(4) 0.6025(4) 0.81540(8) 0.0267(9) Uani 1 1 d . . . H7A H -0.4787 0.6553 0.8310 0.040 Uiso 1 1 calc R . . H7B H -0.5119 0.5486 0.8070 0.040 Uiso 1 1 calc R . . H7C H -0.4009 0.6576 0.8001 0.040 Uiso 1 1 calc R . . C8 C -0.0719(3) 0.2756(3) 0.79969(7) 0.0164(7) Uani 1 1 d . . . H8A H -0.0954 0.2854 0.7796 0.020 Uiso 1 1 calc R . . C9 C 0.1055(4) 0.1226(3) 0.78410(7) 0.0172(8) Uani 1 1 d . . . H9A H 0.1900 0.1752 0.7806 0.021 Uiso 1 1 calc R . . C10 C 0.0371(3) 0.1022(3) 0.75427(8) 0.0173(8) Uani 1 1 d . . . C11 C -0.0772(4) 0.0235(3) 0.75140(8) 0.0199(8) Uani 1 1 d . . . H11A H -0.1136 -0.0184 0.7682 0.024 Uiso 1 1 calc R . . C12 C -0.1390(4) 0.0055(4) 0.72421(8) 0.0228(8) Uani 1 1 d . . . H12A H -0.2166 -0.0493 0.7225 0.027 Uiso 1 1 calc R . . C13 C -0.0876(4) 0.0672(4) 0.69966(8) 0.0256(9) Uani 1 1 d . . . H13A H -0.1302 0.0551 0.6811 0.031 Uiso 1 1 calc R . . C14 C 0.0263(4) 0.1467(4) 0.70225(8) 0.0233(8) Uani 1 1 d . . . H14A H 0.0623 0.1891 0.6855 0.028 Uiso 1 1 calc R . . C15 C 0.0872(4) 0.1638(3) 0.72956(8) 0.0185(8) Uani 1 1 d . . . H15A H 0.1647 0.2187 0.7313 0.022 Uiso 1 1 calc R . . C16 C 0.1549(4) -0.0072(3) 0.79802(7) 0.0162(7) Uani 1 1 d . . . H16A H 0.0761 -0.0684 0.7965 0.019 Uiso 1 1 calc R . . C17 C 0.2745(4) -0.0653(3) 0.78140(7) 0.0155(7) Uani 1 1 d . . . C18 C 0.4040(4) -0.0062(3) 0.78079(8) 0.0214(8) Uani 1 1 d . . . H18A H 0.4174 0.0731 0.7905 0.026 Uiso 1 1 calc R . . C19 C 0.5125(4) -0.0635(4) 0.76610(8) 0.0226(8) Uani 1 1 d . . . H19A H 0.6008 -0.0242 0.7662 0.027 Uiso 1 1 calc R . . C20 C 0.4934(4) -0.1772(3) 0.75135(8) 0.0212(8) Uani 1 1 d . . . H20A H 0.5673 -0.2149 0.7408 0.025 Uiso 1 1 calc R . . C21 C 0.3659(4) -0.2354(4) 0.75221(8) 0.0229(8) Uani 1 1 d . . . H21A H 0.3522 -0.3138 0.7422 0.028 Uiso 1 1 calc R . . C22 C 0.2585(4) -0.1815(3) 0.76739(7) 0.0180(8) Uani 1 1 d . . . H22A H 0.1723 -0.2244 0.7683 0.022 Uiso 1 1 calc R . . C23 C 0.2651(4) -0.0550(3) 0.84523(8) 0.0186(8) Uani 1 1 d . . . H23A H 0.3153 -0.1196 0.8353 0.022 Uiso 1 1 calc R . . C24 C 0.2891(4) -0.0424(3) 0.87641(8) 0.0182(8) Uani 1 1 d . . . C25 C 0.2241(3) 0.0492(3) 0.89474(8) 0.0181(8) Uani 1 1 d . . . C26 C 0.2543(4) 0.0532(4) 0.92513(8) 0.0204(8) Uani 1 1 d . . . C27 C 0.3521(4) -0.0321(4) 0.93618(8) 0.0267(9) Uani 1 1 d . . . H27A H 0.3725 -0.0296 0.9565 0.032 Uiso 1 1 calc R . . C28 C 0.4214(4) -0.1210(4) 0.91871(8) 0.0229(8) Uani 1 1 d . . . C29 C 0.3876(4) -0.1253(4) 0.88899(8) 0.0222(9) Uani 1 1 d . . . H29A H 0.4323 -0.1860 0.8768 0.027 Uiso 1 1 calc R . . C30 C 0.5272(4) -0.2097(4) 0.93166(9) 0.0327(10) Uani 1 1 d . . . H30A H 0.5640 -0.2653 0.9163 0.049 Uiso 1 1 calc R . . H30B H 0.4841 -0.2620 0.9469 0.049 Uiso 1 1 calc R . . H30C H 0.6025 -0.1597 0.9402 0.049 Uiso 1 1 calc R . . C31 C 0.1920(4) 0.1441(4) 0.94559(8) 0.0226(8) Uani 1 1 d . . . H31A H 0.2205 0.1380 0.9655 0.027 Uiso 1 1 calc R . . C32 C 0.0517(4) 0.3269(4) 0.96069(7) 0.0217(8) Uani 1 1 d . . . H32A H 0.1194 0.3987 0.9614 0.026 Uiso 1 1 calc R . . C33 C 0.0321(4) 0.2769(4) 0.99191(8) 0.0250(9) Uani 1 1 d . . . C34 C -0.0488(4) 0.1691(4) 0.99669(8) 0.0305(10) Uani 1 1 d . . . H34A H -0.0887 0.1253 0.9806 0.037 Uiso 1 1 calc R . . C35 C -0.0711(4) 0.1258(5) 1.02499(9) 0.0365(11) Uani 1 1 d . . . H35A H -0.1257 0.0519 1.0282 0.044 Uiso 1 1 calc R . . C36 C -0.0137(5) 0.1903(5) 1.04858(9) 0.0418(13) Uani 1 1 d . . . H36A H -0.0300 0.1611 1.0680 0.050 Uiso 1 1 calc R . . C37 C 0.0670(4) 0.2970(5) 1.04386(8) 0.0401(12) Uani 1 1 d . . . H37A H 0.1062 0.3410 1.0600 0.048 Uiso 1 1 calc R . . C38 C 0.0909(4) 0.3399(4) 1.01569(8) 0.0310(10) Uani 1 1 d . . . H38A H 0.1475 0.4126 1.0125 0.037 Uiso 1 1 calc R . . C39 C -0.0880(4) 0.3805(4) 0.94895(8) 0.0223(8) Uani 1 1 d . . . H39A H -0.1605 0.3158 0.9537 0.027 Uiso 1 1 calc R . . C40 C -0.1292(4) 0.5025(4) 0.96392(8) 0.0258(9) Uani 1 1 d . . . C41 C -0.0523(5) 0.6144(4) 0.96033(11) 0.0437(12) Uani 1 1 d . . . H41A H 0.0282 0.6151 0.9485 0.052 Uiso 1 1 calc R . . C42 C -0.0969(6) 0.7260(5) 0.97464(13) 0.0629(17) Uani 1 1 d . . . H42A H -0.0460 0.8029 0.9725 0.076 Uiso 1 1 calc R . . C43 C -0.2146(7) 0.7242(7) 0.99184(12) 0.0671(19) Uani 1 1 d . . . H43A H -0.2441 0.7997 1.0015 0.081 Uiso 1 1 calc R . . C44 C -0.2879(6) 0.6145(7) 0.99489(12) 0.0628(17) Uani 1 1 d . . . H44A H -0.3682 0.6136 1.0068 0.075 Uiso 1 1 calc R . . C45 C -0.2471(4) 0.5054(5) 0.98092(9) 0.0390(11) Uani 1 1 d . . . H45A H -0.3009 0.4302 0.9829 0.047 Uiso 1 1 calc R . . C46 C -0.1700(3) 0.4526(3) 0.90106(8) 0.0195(8) Uani 1 1 d . . . H46A H -0.2313 0.5067 0.9115 0.023 Uiso 1 1 calc R . . C47 C -0.0668(7) -0.1683(5) 0.89491(12) 0.0658(16) Uani 1 1 d . . . H47A H -0.0924 -0.2504 0.9037 0.099 Uiso 1 1 calc R . . H47B H 0.0333 -0.1653 0.8921 0.099 Uiso 1 1 calc R . . H47C H -0.1129 -0.1589 0.8759 0.099 Uiso 1 1 calc R . . C48 C -0.1091(6) -0.0649(5) 0.91432(12) 0.0553(14) Uani 1 1 d . . . C49 C 0.5102(4) 0.2471(4) 0.86420(9) 0.0325(10) Uani 1 1 d . . . H49A H 0.5995 0.2866 0.8598 0.049 Uiso 1 1 calc R . . H49B H 0.5222 0.1548 0.8664 0.049 Uiso 1 1 calc R . . H49C H 0.4734 0.2827 0.8824 0.049 Uiso 1 1 calc R . . C50 C 0.4144(4) 0.2727(4) 0.84029(9) 0.0305(9) Uani 1 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 Cu1 0.0261(3) 0.0238(3) 0.0156(3) -0.0017(2) -0.0018(2) 0.0086(2) Cu2 0.0244(3) 0.0276(3) 0.0158(3) -0.0029(2) -0.0013(2) 0.0074(2) Cl1 0.0243(5) 0.0363(5) 0.0329(5) -0.0056(4) 0.0070(4) -0.0065(4) Cl2 0.0273(5) 0.0302(5) 0.0323(5) 0.0021(4) 0.0066(4) 0.0011(4) O1 0.0224(14) 0.0299(14) 0.0214(13) -0.0007(12) -0.0015(11) 0.0079(12) O2 0.0290(15) 0.0294(14) 0.0181(13) -0.0008(12) -0.0019(12) 0.0120(13) O3 0.0338(17) 0.058(2) 0.0329(16) 0.0024(15) -0.0032(14) -0.0187(16) O4 0.054(2) 0.0353(17) 0.0421(17) 0.0014(15) 0.0228(16) 0.0083(15) O5 0.0344(17) 0.0368(16) 0.0468(18) 0.0008(15) -0.0100(15) 0.0031(14) O6 0.0430(19) 0.051(2) 0.060(2) -0.0069(17) 0.0223(17) -0.0210(17) O7 0.0243(14) 0.0310(15) 0.0564(19) 0.0030(15) 0.0050(15) -0.0070(12) O8 0.046(2) 0.0388(18) 0.090(3) -0.0067(18) 0.041(2) -0.0138(16) O9 0.087(3) 0.058(2) 0.054(2) 0.0061(19) -0.025(2) 0.025(2) O10 0.0441(19) 0.0523(19) 0.0378(17) -0.0069(15) 0.0076(16) -0.0093(17) N1 0.0172(16) 0.0163(15) 0.0178(15) -0.0043(12) -0.0003(13) -0.0018(13) N2 0.0171(15) 0.0201(15) 0.0155(14) 0.0000(13) 0.0041(13) -0.0021(13) N3 0.0172(16) 0.0303(17) 0.0204(16) -0.0020(15) 0.0040(13) 0.0012(15) N4 0.0207(17) 0.0253(16) 0.0176(15) -0.0054(13) 0.0030(14) -0.0029(14) N5 0.061(3) 0.073(3) 0.063(3) -0.028(3) 0.009(3) -0.021(3) N6 0.038(2) 0.043(2) 0.044(2) -0.0084(19) -0.014(2) -0.0068(19) C1 0.0147(17) 0.0155(17) 0.0203(18) 0.0044(15) 0.0008(15) -0.0026(15) C2 0.0133(18) 0.0162(17) 0.0235(19) -0.0036(16) 0.0015(16) 0.0000(15) C3 0.0178(18) 0.0184(18) 0.0243(19) -0.0030(16) 0.0046(16) -0.0040(16) C4 0.0152(18) 0.023(2) 0.0218(19) 0.0052(16) 0.0029(16) 0.0011(16) C5 0.0203(19) 0.0164(18) 0.0219(18) -0.0021(15) -0.0008(17) -0.0027(16) C6 0.0180(18) 0.0150(17) 0.0210(18) -0.0017(16) 0.0010(15) -0.0061(16) C7 0.025(2) 0.030(2) 0.0249(19) 0.0003(17) -0.0004(18) 0.0114(18) C8 0.0142(17) 0.0177(17) 0.0172(17) 0.0002(15) 0.0007(15) -0.0029(16) C9 0.0135(18) 0.0208(18) 0.0174(17) 0.0007(15) 0.0009(15) -0.0017(15) C10 0.0173(18) 0.0165(17) 0.0182(18) -0.0019(15) -0.0013(16) 0.0058(16) C11 0.0202(19) 0.0206(18) 0.0189(17) 0.0020(15) -0.0009(16) 0.0038(16) C12 0.023(2) 0.0210(19) 0.025(2) -0.0056(17) -0.0036(17) 0.0002(17) C13 0.030(2) 0.027(2) 0.0195(18) -0.0033(16) -0.0074(17) 0.0089(18) C14 0.026(2) 0.026(2) 0.0183(18) -0.0010(17) 0.0038(16) 0.0039(18) C15 0.0149(18) 0.0181(17) 0.0225(19) 0.0003(16) 0.0021(15) 0.0017(16) C16 0.0177(18) 0.0157(18) 0.0153(17) -0.0011(15) 0.0004(15) -0.0015(15) C17 0.0161(18) 0.0156(17) 0.0149(17) 0.0027(15) -0.0021(15) -0.0001(15) C18 0.0206(19) 0.0194(18) 0.0242(19) -0.0014(16) -0.0005(16) 0.0000(16) C19 0.0144(18) 0.027(2) 0.026(2) 0.0005(18) 0.0016(16) -0.0044(16) C20 0.0212(19) 0.023(2) 0.0193(18) 0.0004(16) 0.0033(15) 0.0061(16) C21 0.029(2) 0.0157(18) 0.0239(19) -0.0047(16) -0.0028(17) -0.0007(17) C22 0.0151(18) 0.0200(18) 0.0187(17) 0.0003(15) 0.0021(15) -0.0025(15) C23 0.0164(18) 0.0164(16) 0.0230(18) 0.0013(17) -0.0001(16) 0.0000(15) C24 0.0146(18) 0.0199(18) 0.0203(18) 0.0024(16) 0.0032(15) -0.0030(15) C25 0.0138(18) 0.0198(18) 0.0207(19) 0.0037(16) -0.0019(16) -0.0039(15) C26 0.0184(19) 0.028(2) 0.0149(17) -0.0012(16) 0.0034(16) 0.0039(17) C27 0.0183(19) 0.042(2) 0.0200(19) 0.0067(18) -0.0022(17) 0.0030(19) C28 0.0191(19) 0.028(2) 0.0214(19) 0.0028(16) -0.0036(17) 0.0057(17) C29 0.0204(19) 0.0217(19) 0.024(2) 0.0011(16) 0.0035(16) 0.0011(16) C30 0.027(2) 0.040(2) 0.031(2) 0.000(2) -0.0061(19) 0.013(2) C31 0.0156(19) 0.032(2) 0.0200(18) 0.0006(18) -0.0006(15) -0.0012(18) C32 0.0170(18) 0.031(2) 0.0171(18) -0.0030(16) 0.0033(16) 0.0009(17) C33 0.0143(18) 0.046(2) 0.0145(18) -0.0080(18) 0.0012(15) 0.0101(19) C34 0.0158(19) 0.053(3) 0.023(2) 0.0058(19) 0.0037(17) -0.002(2) C35 0.020(2) 0.061(3) 0.030(2) 0.011(2) 0.0030(19) -0.001(2) C36 0.033(2) 0.077(4) 0.015(2) 0.011(2) 0.0061(19) 0.014(3) C37 0.028(2) 0.075(3) 0.0176(19) -0.009(2) -0.0025(18) 0.013(2) C38 0.020(2) 0.050(3) 0.022(2) -0.006(2) -0.0003(17) 0.008(2) C39 0.0157(19) 0.035(2) 0.0167(18) -0.0044(17) -0.0023(15) 0.0026(17) C40 0.0190(19) 0.038(2) 0.0208(19) -0.0128(18) -0.0086(16) 0.0068(18) C41 0.028(2) 0.045(3) 0.059(3) -0.016(2) -0.010(2) 0.003(2) C42 0.060(4) 0.046(3) 0.083(4) -0.029(3) -0.037(3) 0.004(3) C43 0.079(4) 0.077(4) 0.045(3) -0.037(3) -0.028(3) 0.049(4) C44 0.058(3) 0.088(5) 0.042(3) -0.026(3) 0.005(3) 0.038(4) C45 0.031(2) 0.060(3) 0.026(2) -0.006(2) -0.002(2) 0.013(2) C46 0.0121(17) 0.0226(18) 0.0236(19) -0.0039(18) -0.0019(17) 0.0022(15) C47 0.078(4) 0.053(3) 0.067(4) 0.000(3) 0.012(3) -0.017(3) C48 0.060(3) 0.055(3) 0.051(3) 0.000(3) 0.010(3) -0.024(3) C49 0.027(2) 0.035(2) 0.035(2) -0.0020(19) 0.0012(19) -0.0029(19) C50 0.031(2) 0.0241(19) 0.037(2) -0.0092(19) 0.008(2) -0.0076(18) _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 N1 1.884(3) . ? Cu1 N2 1.890(3) . ? Cu1 O2 1.899(2) . ? Cu1 O1 1.910(3) . ? Cu1 O3 2.567(3) . ? Cu1 N6 3.101(4) . ? Cu2 N4 1.891(3) . ? Cu2 O1 1.898(3) . ? Cu2 N3 1.902(3) . ? Cu2 O2 1.913(3) . ? Cu2 O7 2.357(3) . ? Cu2 N5 3.515(5) . ? Cl1 O6 1.416(3) . ? Cl1 O4 1.436(3) . ? Cl1 O3 1.442(3) . ? Cl1 O5 1.449(3) . ? Cl2 O8 1.418(3) . ? Cl2 O10 1.423(3) . ? Cl2 O9 1.428(4) . ? Cl2 O7 1.445(3) . ? O1 C1 1.315(4) . ? O2 C25 1.311(4) . ? N1 C8 1.276(5) . ? N1 C9 1.482(5) . ? N2 C23 1.299(5) . ? N2 C16 1.482(4) . ? N3 C31 1.274(5) . ? N3 C32 1.482(5) . ? N4 C46 1.282(5) . ? N4 C39 1.488(5) . ? N5 C48 1.149(7) . ? N6 C50 1.151(5) . ? C1 C6 1.421(5) . ? C1 C2 1.430(5) . ? C2 C3 1.398(5) . ? C2 C46 1.451(5) . ? C3 C4 1.383(5) . ? C4 C5 1.405(5) . ? C4 C7 1.513(5) . ? C5 C6 1.396(5) . ? C6 C8 1.473(5) . ? C9 C10 1.530(5) . ? C9 C16 1.577(5) . ? C10 C15 1.388(5) . ? C10 C11 1.388(5) . ? C11 C12 1.391(5) . ? C12 C13 1.387(5) . ? C13 C14 1.389(6) . ? C14 C15 1.391(5) . ? C16 C17 1.514(5) . ? C17 C22 1.385(5) . ? C17 C18 1.400(5) . ? C18 C19 1.385(5) . ? C19 C20 1.381(5) . ? C20 C21 1.380(5) . ? C21 C22 1.372(5) . ? C23 C24 1.448(5) . ? C24 C29 1.413(5) . ? C24 C25 1.421(5) . ? C25 C26 1.418(5) . ? C26 C27 1.398(5) . ? C26 C31 1.465(5) . ? C27 C28 1.398(6) . ? C28 C29 1.396(5) . ? C28 C30 1.506(5) . ? C32 C33 1.530(5) . ? C32 C39 1.562(5) . ? C33 C38 1.393(6) . ? C33 C34 1.393(6) . ? C34 C35 1.386(6) . ? C35 C36 1.388(6) . ? C36 C37 1.381(7) . ? C37 C38 1.382(6) . ? C39 C40 1.504(5) . ? C40 C45 1.383(6) . ? C40 C41 1.400(6) . ? C41 C42 1.408(7) . ? C42 C43 1.386(9) . ? C43 C44 1.359(9) . ? C44 C45 1.368(7) . ? C47 C48 1.459(8) . ? C49 C50 1.459(6) . ? 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 N1 Cu1 N2 90.22(13) . . ? N1 Cu1 O2 173.87(13) . . ? N2 Cu1 O2 94.16(12) . . ? N1 Cu1 O1 94.69(12) . . ? N2 Cu1 O1 171.76(12) . . ? O2 Cu1 O1 80.48(11) . . ? N1 Cu1 O3 89.67(11) . . ? N2 Cu1 O3 106.08(12) . . ? O2 Cu1 O3 93.22(11) . . ? O1 Cu1 O3 80.60(11) . . ? N1 Cu1 N6 79.38(12) . . ? N2 Cu1 N6 78.25(11) . . ? O2 Cu1 N6 97.31(11) . . ? O1 Cu1 N6 96.14(11) . . ? O3 Cu1 N6 168.32(10) . . ? N4 Cu2 O1 94.60(12) . . ? N4 Cu2 N3 90.02(13) . . ? O1 Cu2 N3 174.09(13) . . ? N4 Cu2 O2 164.80(13) . . ? O1 Cu2 O2 80.41(11) . . ? N3 Cu2 O2 94.20(12) . . ? N4 Cu2 O7 104.06(12) . . ? O1 Cu2 O7 93.30(11) . . ? N3 Cu2 O7 89.15(13) . . ? O2 Cu2 O7 90.61(11) . . ? N4 Cu2 N5 91.10(13) . . ? O1 Cu2 N5 108.66(12) . . ? N3 Cu2 N5 67.49(13) . . ? O2 Cu2 N5 77.13(12) . . ? O7 Cu2 N5 152.32(12) . . ? O6 Cl1 O4 110.6(2) . . ? O6 Cl1 O3 109.8(2) . . ? O4 Cl1 O3 109.1(2) . . ? O6 Cl1 O5 109.8(2) . . ? O4 Cl1 O5 108.99(19) . . ? O3 Cl1 O5 108.44(19) . . ? O8 Cl2 O10 110.4(2) . . ? O8 Cl2 O9 110.7(3) . . ? O10 Cl2 O9 109.1(2) . . ? O8 Cl2 O7 108.18(19) . . ? O10 Cl2 O7 109.0(2) . . ? O9 Cl2 O7 109.4(2) . . ? C1 O1 Cu2 129.6(2) . . ? C1 O1 Cu1 126.9(2) . . ? Cu2 O1 Cu1 99.62(12) . . ? C25 O2 Cu1 130.5(2) . . ? C25 O2 Cu2 129.3(2) . . ? Cu1 O2 Cu2 99.46(12) . . ? Cl1 O3 Cu1 127.26(17) . . ? Cl2 O7 Cu2 129.25(17) . . ? C8 N1 C9 125.8(3) . . ? C8 N1 Cu1 123.8(2) . . ? C9 N1 Cu1 110.3(2) . . ? C23 N2 C16 124.0(3) . . ? C23 N2 Cu1 124.9(3) . . ? C16 N2 Cu1 111.1(2) . . ? C31 N3 C32 125.2(3) . . ? C31 N3 Cu2 124.0(3) . . ? C32 N3 Cu2 109.9(2) . . ? C46 N4 C39 123.9(3) . . ? C46 N4 Cu2 124.4(3) . . ? C39 N4 Cu2 110.5(2) . . ? C48 N5 Cu2 101.1(4) . . ? C50 N6 Cu1 102.2(3) . . ? O1 C1 C6 120.5(3) . . ? O1 C1 C2 120.3(3) . . ? C6 C1 C2 119.2(3) . . ? C3 C2 C1 118.9(3) . . ? C3 C2 C46 117.9(3) . . ? C1 C2 C46 123.0(3) . . ? C4 C3 C2 122.9(4) . . ? C3 C4 C5 117.3(3) . . ? C3 C4 C7 121.3(3) . . ? C5 C4 C7 121.3(3) . . ? C6 C5 C4 122.9(3) . . ? C5 C6 C1 118.7(3) . . ? C5 C6 C8 117.9(3) . . ? C1 C6 C8 123.4(3) . . ? N1 C8 C6 126.6(3) . . ? N1 C9 C10 114.9(3) . . ? N1 C9 C16 109.2(3) . . ? C10 C9 C16 111.7(3) . . ? C15 C10 C11 118.7(3) . . ? C15 C10 C9 120.4(3) . . ? C11 C10 C9 120.9(3) . . ? C10 C11 C12 120.6(3) . . ? C13 C12 C11 120.2(3) . . ? C12 C13 C14 119.8(3) . . ? C13 C14 C15 119.4(3) . . ? C10 C15 C14 121.3(3) . . ? N2 C16 C17 114.5(3) . . ? N2 C16 C9 108.4(3) . . ? C17 C16 C9 112.2(3) . . ? C22 C17 C18 118.7(3) . . ? C22 C17 C16 119.9(3) . . ? C18 C17 C16 121.3(3) . . ? C19 C18 C17 120.0(3) . . ? C20 C19 C18 120.5(3) . . ? C21 C20 C19 119.2(3) . . ? C22 C21 C20 120.8(3) . . ? C21 C22 C17 120.7(3) . . ? N2 C23 C24 126.1(3) . . ? C29 C24 C25 118.4(3) . . ? C29 C24 C23 116.9(3) . . ? C25 C24 C23 124.7(3) . . ? O2 C25 C26 120.1(3) . . ? O2 C25 C24 119.6(3) . . ? C26 C25 C24 120.3(3) . . ? C27 C26 C25 118.3(3) . . ? C27 C26 C31 117.8(3) . . ? C25 C26 C31 123.9(3) . . ? C26 C27 C28 123.1(3) . . ? C29 C28 C27 117.6(3) . . ? C29 C28 C30 121.4(3) . . ? C27 C28 C30 121.0(3) . . ? C28 C29 C24 122.2(3) . . ? N3 C31 C26 127.2(3) . . ? N3 C32 C33 114.3(3) . . ? N3 C32 C39 108.6(3) . . ? C33 C32 C39 109.6(3) . . ? C38 C33 C34 119.5(4) . . ? C38 C33 C32 120.9(4) . . ? C34 C33 C32 119.6(3) . . ? C35 C34 C33 120.0(4) . . ? C34 C35 C36 120.1(4) . . ? C37 C36 C35 120.0(4) . . ? C36 C37 C38 120.2(4) . . ? C37 C38 C33 120.2(4) . . ? N4 C39 C40 113.7(3) . . ? N4 C39 C32 109.5(3) . . ? C40 C39 C32 112.3(3) . . ? C45 C40 C41 119.2(4) . . ? C45 C40 C39 119.6(4) . . ? C41 C40 C39 121.2(4) . . ? C40 C41 C42 118.6(5) . . ? C43 C42 C41 120.3(6) . . ? C44 C43 C42 120.1(5) . . ? C43 C44 C45 120.5(5) . . ? C44 C45 C40 121.3(5) . . ? N4 C46 C2 127.5(3) . . ? N5 C48 C47 178.2(7) . . ? N6 C50 C49 178.3(4) . . ? 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 N4 Cu2 O1 C1 -5.6(3) . . . . ? N3 Cu2 O1 C1 135.6(11) . . . . ? O2 Cu2 O1 C1 159.9(3) . . . . ? O7 Cu2 O1 C1 -110.1(3) . . . . ? N5 Cu2 O1 C1 87.1(3) . . . . ? N4 Cu2 O1 Cu1 -164.16(12) . . . . ? N3 Cu2 O1 Cu1 -22.9(12) . . . . ? O2 Cu2 O1 Cu1 1.37(12) . . . . ? O7 Cu2 O1 Cu1 91.44(12) . . . . ? N5 Cu2 O1 Cu1 -71.44(14) . . . . ? N1 Cu1 O1 C1 23.1(3) . . . . ? N2 Cu1 O1 C1 149.5(8) . . . . ? O2 Cu1 O1 C1 -160.7(3) . . . . ? O3 Cu1 O1 C1 -65.8(3) . . . . ? N6 Cu1 O1 C1 102.9(3) . . . . ? N1 Cu1 O1 Cu2 -177.59(12) . . . . ? N2 Cu1 O1 Cu2 -51.2(9) . . . . ? O2 Cu1 O1 Cu2 -1.38(12) . . . . ? O3 Cu1 O1 Cu2 93.52(12) . . . . ? N6 Cu1 O1 Cu2 -97.80(12) . . . . ? N1 Cu1 O2 C25 -131.8(11) . . . . ? N2 Cu1 O2 C25 3.8(3) . . . . ? O1 Cu1 O2 C25 -169.9(3) . . . . ? O3 Cu1 O2 C25 110.2(3) . . . . ? N6 Cu1 O2 C25 -74.8(3) . . . . ? N1 Cu1 O2 Cu2 39.5(12) . . . . ? N2 Cu1 O2 Cu2 175.07(13) . . . . ? O1 Cu1 O2 Cu2 1.37(12) . . . . ? O3 Cu1 O2 Cu2 -78.53(12) . . . . ? N6 Cu1 O2 Cu2 96.41(12) . . . . ? N4 Cu2 O2 C25 -118.2(5) . . . . ? O1 Cu2 O2 C25 170.0(3) . . . . ? N3 Cu2 O2 C25 -12.4(3) . . . . ? O7 Cu2 O2 C25 76.8(3) . . . . ? N5 Cu2 O2 C25 -78.2(3) . . . . ? N4 Cu2 O2 Cu1 70.4(5) . . . . ? O1 Cu2 O2 Cu1 -1.38(12) . . . . ? N3 Cu2 O2 Cu1 176.19(13) . . . . ? O7 Cu2 O2 Cu1 -94.62(13) . . . . ? N5 Cu2 O2 Cu1 110.42(14) . . . . ? O6 Cl1 O3 Cu1 166.3(2) . . . . ? O4 Cl1 O3 Cu1 44.9(3) . . . . ? O5 Cl1 O3 Cu1 -73.7(3) . . . . ? N1 Cu1 O3 Cl1 34.4(2) . . . . ? N2 Cu1 O3 Cl1 -55.8(3) . . . . ? O2 Cu1 O3 Cl1 -151.0(2) . . . . ? O1 Cu1 O3 Cl1 129.2(3) . . . . ? N6 Cu1 O3 Cl1 54.6(7) . . . . ? O8 Cl2 O7 Cu2 -169.1(2) . . . . ? O10 Cl2 O7 Cu2 70.8(3) . . . . ? O9 Cl2 O7 Cu2 -48.5(3) . . . . ? N4 Cu2 O7 Cl2 -12.8(3) . . . . ? O1 Cu2 O7 Cl2 82.7(3) . . . . ? N3 Cu2 O7 Cl2 -102.7(3) . . . . ? O2 Cu2 O7 Cl2 163.2(2) . . . . ? N5 Cu2 O7 Cl2 -134.2(2) . . . . ? N2 Cu1 N1 C8 171.6(3) . . . . ? O2 Cu1 N1 C8 -52.7(13) . . . . ? O1 Cu1 N1 C8 -15.0(3) . . . . ? O3 Cu1 N1 C8 65.5(3) . . . . ? N6 Cu1 N1 C8 -110.4(3) . . . . ? N2 Cu1 N1 C9 -12.4(2) . . . . ? O2 Cu1 N1 C9 123.3(11) . . . . ? O1 Cu1 N1 C9 161.0(2) . . . . ? O3 Cu1 N1 C9 -118.5(2) . . . . ? N6 Cu1 N1 C9 65.6(2) . . . . ? N1 Cu1 N2 C23 172.5(3) . . . . ? O2 Cu1 N2 C23 -3.2(3) . . . . ? O1 Cu1 N2 C23 45.9(10) . . . . ? O3 Cu1 N2 C23 -97.7(3) . . . . ? N6 Cu1 N2 C23 93.4(3) . . . . ? N1 Cu1 N2 C16 -8.5(2) . . . . ? O2 Cu1 N2 C16 175.8(2) . . . . ? O1 Cu1 N2 C16 -135.2(8) . . . . ? O3 Cu1 N2 C16 81.2(2) . . . . ? N6 Cu1 N2 C16 -87.6(2) . . . . ? N4 Cu2 N3 C31 176.2(3) . . . . ? O1 Cu2 N3 C31 34.8(13) . . . . ? O2 Cu2 N3 C31 10.8(3) . . . . ? O7 Cu2 N3 C31 -79.8(3) . . . . ? N5 Cu2 N3 C31 85.0(3) . . . . ? N4 Cu2 N3 C32 -14.4(2) . . . . ? O1 Cu2 N3 C32 -155.8(11) . . . . ? O2 Cu2 N3 C32 -179.8(2) . . . . ? O7 Cu2 N3 C32 89.7(2) . . . . ? N5 Cu2 N3 C32 -105.6(3) . . . . ? O1 Cu2 N4 C46 1.8(3) . . . . ? N3 Cu2 N4 C46 -174.5(3) . . . . ? O2 Cu2 N4 C46 -68.2(6) . . . . ? O7 Cu2 N4 C46 96.4(3) . . . . ? N5 Cu2 N4 C46 -107.0(3) . . . . ? O1 Cu2 N4 C39 169.4(2) . . . . ? N3 Cu2 N4 C39 -6.9(3) . . . . ? O2 Cu2 N4 C39 99.4(5) . . . . ? O7 Cu2 N4 C39 -96.0(2) . . . . ? N5 Cu2 N4 C39 60.6(2) . . . . ? N4 Cu2 N5 C48 153.7(4) . . . . ? O1 Cu2 N5 C48 58.5(5) . . . . ? N3 Cu2 N5 C48 -116.8(5) . . . . ? O2 Cu2 N5 C48 -16.6(4) . . . . ? O7 Cu2 N5 C48 -82.3(5) . . . . ? N1 Cu1 N6 C50 -172.2(3) . . . . ? N2 Cu1 N6 C50 -79.7(3) . . . . ? O2 Cu1 N6 C50 13.1(3) . . . . ? O1 Cu1 N6 C50 94.2(3) . . . . ? O3 Cu1 N6 C50 167.3(4) . . . . ? Cu2 O1 C1 C6 -171.1(3) . . . . ? Cu1 O1 C1 C6 -18.0(5) . . . . ? Cu2 O1 C1 C2 9.2(5) . . . . ? Cu1 O1 C1 C2 162.3(3) . . . . ? O1 C1 C2 C3 177.3(3) . . . . ? C6 C1 C2 C3 -2.5(5) . . . . ? O1 C1 C2 C46 -8.1(5) . . . . ? C6 C1 C2 C46 172.1(3) . . . . ? C1 C2 C3 C4 1.7(5) . . . . ? C46 C2 C3 C4 -173.1(3) . . . . ? C2 C3 C4 C5 0.3(5) . . . . ? C2 C3 C4 C7 -179.5(3) . . . . ? C3 C4 C5 C6 -1.7(5) . . . . ? C7 C4 C5 C6 178.1(3) . . . . ? C4 C5 C6 C1 0.9(5) . . . . ? C4 C5 C6 C8 -177.3(3) . . . . ? O1 C1 C6 C5 -178.6(3) . . . . ? C2 C1 C6 C5 1.2(5) . . . . ? O1 C1 C6 C8 -0.4(5) . . . . ? C2 C1 C6 C8 179.3(3) . . . . ? C9 N1 C8 C6 -171.9(3) . . . . ? Cu1 N1 C8 C6 3.4(5) . . . . ? C5 C6 C8 N1 -173.6(3) . . . . ? C1 C6 C8 N1 8.2(6) . . . . ? C8 N1 C9 C10 -28.7(5) . . . . ? Cu1 N1 C9 C10 155.4(2) . . . . ? C8 N1 C9 C16 -155.1(3) . . . . ? Cu1 N1 C9 C16 29.0(3) . . . . ? N1 C9 C10 C15 112.0(4) . . . . ? C16 C9 C10 C15 -122.9(3) . . . . ? N1 C9 C10 C11 -67.1(4) . . . . ? C16 C9 C10 C11 58.0(4) . . . . ? C15 C10 C11 C12 0.9(5) . . . . ? C9 C10 C11 C12 179.9(3) . . . . ? C10 C11 C12 C13 -0.7(5) . . . . ? C11 C12 C13 C14 0.3(6) . . . . ? C12 C13 C14 C15 -0.2(6) . . . . ? C11 C10 C15 C14 -0.8(5) . . . . ? C9 C10 C15 C14 -179.8(3) . . . . ? C13 C14 C15 C10 0.5(5) . . . . ? C23 N2 C16 C17 -29.1(5) . . . . ? Cu1 N2 C16 C17 152.0(2) . . . . ? C23 N2 C16 C9 -155.2(3) . . . . ? Cu1 N2 C16 C9 25.8(3) . . . . ? N1 C9 C16 N2 -35.5(4) . . . . ? C10 C9 C16 N2 -163.7(3) . . . . ? N1 C9 C16 C17 -163.0(3) . . . . ? C10 C9 C16 C17 68.9(4) . . . . ? N2 C16 C17 C22 119.9(3) . . . . ? C9 C16 C17 C22 -115.9(3) . . . . ? N2 C16 C17 C18 -57.5(4) . . . . ? C9 C16 C17 C18 66.7(4) . . . . ? C22 C17 C18 C19 0.7(5) . . . . ? C16 C17 C18 C19 178.2(3) . . . . ? C17 C18 C19 C20 1.6(6) . . . . ? C18 C19 C20 C21 -2.1(6) . . . . ? C19 C20 C21 C22 0.2(6) . . . . ? C20 C21 C22 C17 2.1(5) . . . . ? C18 C17 C22 C21 -2.6(5) . . . . ? C16 C17 C22 C21 179.9(3) . . . . ? C16 N2 C23 C24 -176.6(3) . . . . ? Cu1 N2 C23 C24 2.2(5) . . . . ? N2 C23 C24 C29 -178.4(3) . . . . ? N2 C23 C24 C25 -0.5(6) . . . . ? Cu1 O2 C25 C26 177.9(3) . . . . ? Cu2 O2 C25 C26 9.2(5) . . . . ? Cu1 O2 C25 C24 -3.1(5) . . . . ? Cu2 O2 C25 C24 -171.9(2) . . . . ? C29 C24 C25 O2 178.7(3) . . . . ? C23 C24 C25 O2 0.8(5) . . . . ? C29 C24 C25 C26 -2.4(5) . . . . ? C23 C24 C25 C26 179.7(3) . . . . ? O2 C25 C26 C27 -179.1(3) . . . . ? C24 C25 C26 C27 2.0(5) . . . . ? O2 C25 C26 C31 -1.0(6) . . . . ? C24 C25 C26 C31 -179.9(3) . . . . ? C25 C26 C27 C28 0.0(6) . . . . ? C31 C26 C27 C28 -178.3(4) . . . . ? C26 C27 C28 C29 -1.5(6) . . . . ? C26 C27 C28 C30 179.2(4) . . . . ? C27 C28 C29 C24 1.1(6) . . . . ? C30 C28 C29 C24 -179.7(3) . . . . ? C25 C24 C29 C28 0.8(5) . . . . ? C23 C24 C29 C28 178.9(3) . . . . ? C32 N3 C31 C26 -175.1(4) . . . . ? Cu2 N3 C31 C26 -7.2(6) . . . . ? C27 C26 C31 N3 178.4(4) . . . . ? C25 C26 C31 N3 0.3(6) . . . . ? C31 N3 C32 C33 -37.0(5) . . . . ? Cu2 N3 C32 C33 153.8(3) . . . . ? C31 N3 C32 C39 -159.7(4) . . . . ? Cu2 N3 C32 C39 31.0(3) . . . . ? N3 C32 C33 C38 127.5(4) . . . . ? C39 C32 C33 C38 -110.2(4) . . . . ? N3 C32 C33 C34 -54.3(5) . . . . ? C39 C32 C33 C34 67.9(4) . . . . ? C38 C33 C34 C35 0.5(6) . . . . ? C32 C33 C34 C35 -177.7(4) . . . . ? C33 C34 C35 C36 0.5(6) . . . . ? C34 C35 C36 C37 -0.7(7) . . . . ? C35 C36 C37 C38 0.0(7) . . . . ? C36 C37 C38 C33 0.9(6) . . . . ? C34 C33 C38 C37 -1.1(6) . . . . ? C32 C33 C38 C37 177.0(4) . . . . ? C46 N4 C39 C40 -40.3(5) . . . . ? Cu2 N4 C39 C40 152.0(3) . . . . ? C46 N4 C39 C32 -166.8(3) . . . . ? Cu2 N4 C39 C32 25.5(4) . . . . ? N3 C32 C39 N4 -36.8(4) . . . . ? C33 C32 C39 N4 -162.3(3) . . . . ? N3 C32 C39 C40 -164.1(3) . . . . ? C33 C32 C39 C40 70.4(4) . . . . ? N4 C39 C40 C45 119.5(4) . . . . ? C32 C39 C40 C45 -115.4(4) . . . . ? N4 C39 C40 C41 -58.7(5) . . . . ? C32 C39 C40 C41 66.4(5) . . . . ? C45 C40 C41 C42 1.0(6) . . . . ? C39 C40 C41 C42 179.3(4) . . . . ? C40 C41 C42 C43 -0.1(7) . . . . ? C41 C42 C43 C44 -0.2(8) . . . . ? C42 C43 C44 C45 -0.5(8) . . . . ? C43 C44 C45 C40 1.5(8) . . . . ? C41 C40 C45 C44 -1.8(6) . . . . ? C39 C40 C45 C44 180.0(4) . . . . ? C39 N4 C46 C2 -168.0(3) . . . . ? Cu2 N4 C46 C2 -2.1(5) . . . . ? C3 C2 C46 N4 179.5(3) . . . . ? C1 C2 C46 N4 4.8(6) . . . . ? Cu2 N5 C48 C47 99(19) . . . . ? Cu1 N6 C50 C49 31(16) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 59.06 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.463 _refine_diff_density_min -0.307 _refine_diff_density_rms 0.064