data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Ghosh, Pradyut' _publ_contact_author_email icpg@iacs.res.in loop_ _publ_author_name P.Ghosh S.Saha I.Ravikumar # Attachment '- complex1.cif' data_test2 _database_code_depnum_ccdc_archive 'CCDC 783143' #TrackingRef '- complex1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H42 Cl2 Cu N7 O13' _chemical_formula_weight 891.17 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' Cl Cl 0.1484 0.1585 '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' 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' _symmetry_cell_setting MONOCLINIC _symmetry_space_group_name_H-M P2(1)/C loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.328(2) _cell_length_b 29.816(6) _cell_length_c 15.503(3) _cell_angle_alpha 90.00 _cell_angle_beta 109.638(10) _cell_angle_gamma 90.00 _cell_volume 4061.0(14) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 472 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 13.43 _exptl_crystal_description PLATE _exptl_crystal_colour BLUE _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.454 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1840 _exptl_absorpt_coefficient_mu 0.740 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9165 _exptl_absorpt_correction_T_max 0.9570 _exptl_absorpt_process_details 'BRUKER SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'BRUKER SMART APEX II WITH CCD AREA DETECTOR' _diffrn_measurement_method 'OMEGA SCAN' _diffrn_detector_area_resol_mean 3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14451 _diffrn_reflns_av_R_equivalents 0.1454 _diffrn_reflns_av_sigmaI/netI 0.1059 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 18.22 _reflns_number_total 2890 _reflns_number_gt 1667 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER SMART APEX II' _computing_cell_refinement 'BRUKER SMART APEXII' _computing_data_reduction 'BRUKER AXS SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'BRUKER SHELXTL' _computing_publication_material 'MERCURY 2.2' _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^)+(0.0294P)^2^+11.7593P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2890 _refine_ls_number_parameters 516 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1174 _refine_ls_R_factor_gt 0.0609 _refine_ls_wR_factor_ref 0.1341 _refine_ls_wR_factor_gt 0.1123 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.0082(16) 0.2266(4) -0.1623(8) 0.064(4) Uani 1 1 d . . . H1A H -0.0648 0.2034 -0.1919 0.077 Uiso 1 1 calc R . . H1B H 0.0043 0.2497 -0.2071 0.077 Uiso 1 1 calc R . . C2 C -0.0294(13) 0.2461(4) -0.0838(9) 0.059(4) Uani 1 1 d . . . H2A H -0.1335 0.2570 -0.1046 0.071 Uiso 1 1 calc R . . H2B H 0.0378 0.2711 -0.0577 0.071 Uiso 1 1 calc R . . C3 C -0.0109(13) 0.2307(4) 0.0738(9) 0.057(4) Uani 1 1 d . . . H3A H -0.1001 0.2496 0.0617 0.069 Uiso 1 1 calc R . . H3B H 0.0785 0.2494 0.0987 0.069 Uiso 1 1 calc R . . C4 C -0.0124(19) 0.1953(4) 0.1431(10) 0.046(4) Uani 1 1 d . . . C5 C -0.1429(16) 0.1719(5) 0.1377(8) 0.052(4) Uani 1 1 d . . . H5 H -0.2328 0.1783 0.0904 0.063 Uiso 1 1 calc R . . C6 C -0.1432(17) 0.1387(5) 0.2019(12) 0.063(4) Uani 1 1 d . . . H6 H -0.2324 0.1232 0.1964 0.075 Uiso 1 1 calc R . . C7 C -0.013(2) 0.1291(5) 0.2724(10) 0.050(4) Uani 1 1 d . . . C8 C 0.1182(16) 0.1521(6) 0.2781(9) 0.055(4) Uani 1 1 d . . . H8 H 0.2085 0.1454 0.3249 0.066 Uiso 1 1 calc R . . C9 C 0.1166(16) 0.1852(5) 0.2148(12) 0.048(4) Uani 1 1 d . . . H9 H 0.2056 0.2009 0.2213 0.058 Uiso 1 1 calc R . . C10 C -0.1301(16) 0.0778(5) 0.3493(8) 0.067(4) Uani 1 1 d . . . H10A H -0.2149 0.0983 0.3248 0.080 Uiso 1 1 calc R . . H10B H -0.1126 0.0741 0.4142 0.080 Uiso 1 1 calc R . . C11 C -0.1702(15) 0.0327(5) 0.3016(10) 0.050(4) Uani 1 1 d . . . C12 C -0.2896(12) -0.0391(5) 0.3110(8) 0.055(4) Uani 1 1 d . . . H12A H -0.3081 -0.0405 0.2456 0.065 Uiso 1 1 calc R . . H12B H -0.3857 -0.0445 0.3205 0.065 Uiso 1 1 calc R . . C13 C -0.1779(19) -0.0763(5) 0.3582(8) 0.047(3) Uani 1 1 d . . . C14 C -0.2222(16) -0.1127(6) 0.3981(9) 0.065(4) Uani 1 1 d . . . H14 H -0.3215 -0.1153 0.3982 0.078 Uiso 1 1 calc R . . C15 C -0.115(2) -0.1448(5) 0.4377(9) 0.074(4) Uani 1 1 d . . . H15 H -0.1441 -0.1708 0.4607 0.089 Uiso 1 1 calc R . . C16 C 0.035(2) -0.1395(5) 0.4439(8) 0.064(4) Uani 1 1 d . . . H16 H 0.1059 -0.1613 0.4733 0.077 Uiso 1 1 calc R . . C17 C 0.0815(17) -0.1024(6) 0.4073(9) 0.048(4) Uani 1 1 d . . . C18 C -0.027(2) -0.0707(4) 0.3640(8) 0.056(4) Uani 1 1 d . . . H18 H 0.0008 -0.0453 0.3387 0.067 Uiso 1 1 calc R . . C19 C 0.2488(15) -0.0977(5) 0.4191(8) 0.063(4) Uani 1 1 d . . . H19A H 0.3067 -0.0972 0.4841 0.075 Uiso 1 1 calc R . . H19B H 0.2804 -0.1240 0.3932 0.075 Uiso 1 1 calc R . . C20 C 0.3071(13) -0.0175(6) 0.4159(11) 0.059(4) Uani 1 1 d . . . C21 C 0.3427(13) 0.0211(4) 0.3631(9) 0.058(4) Uani 1 1 d . . . H21A H 0.2628 0.0435 0.3505 0.069 Uiso 1 1 calc R . . H21B H 0.4379 0.0351 0.3991 0.069 Uiso 1 1 calc R . . C22 C 0.3896(14) 0.0367(7) 0.2249(10) 0.057(4) Uani 1 1 d . . . C23 C 0.4237(13) 0.0809(7) 0.2407(10) 0.058(5) Uani 1 1 d . . . H23 H 0.4281 0.0933 0.2966 0.069 Uiso 1 1 calc R . . C24 C 0.4525(13) 0.1081(5) 0.1749(14) 0.065(5) Uani 1 1 d . . . H24 H 0.4766 0.1382 0.1878 0.078 Uiso 1 1 calc R . . C25 C 0.4455(12) 0.0908(6) 0.0916(11) 0.050(4) Uani 1 1 d . . . C26 C 0.4161(14) 0.0452(7) 0.0767(9) 0.062(4) Uani 1 1 d . . . H26 H 0.4146 0.0329 0.0214 0.075 Uiso 1 1 calc R . . C27 C 0.3892(13) 0.0178(4) 0.1411(13) 0.060(4) Uani 1 1 d . . . H27 H 0.3711 -0.0127 0.1297 0.073 Uiso 1 1 calc R . . C28 C 0.4617(15) 0.1198(4) 0.0177(9) 0.063(4) Uani 1 1 d . . . H28A H 0.5135 0.1472 0.0447 0.076 Uiso 1 1 calc R . . H28B H 0.5251 0.1045 -0.0114 0.076 Uiso 1 1 calc R . . C29 C 0.3432(13) 0.1528(4) -0.1316(9) 0.061(4) Uani 1 1 d . . . H29A H 0.3719 0.1303 -0.1679 0.073 Uiso 1 1 calc R . . H29B H 0.4255 0.1744 -0.1103 0.073 Uiso 1 1 calc R . . C30 C 0.2007(15) 0.1759(5) -0.1885(8) 0.065(4) Uani 1 1 d . . . H30A H 0.2172 0.1919 -0.2388 0.079 Uiso 1 1 calc R . . H30B H 0.1193 0.1544 -0.2133 0.079 Uiso 1 1 calc R . . C31 C 0.4349(18) 0.2396(5) 0.1266(10) 0.067(5) Uani 1 1 d . . . C32 C 0.5493(17) 0.2717(5) 0.1797(9) 0.130(7) Uani 1 1 d . . . H32A H 0.5000 0.2990 0.1871 0.195 Uiso 1 1 calc R . . H32B H 0.6195 0.2779 0.1480 0.195 Uiso 1 1 calc R . . H32C H 0.6034 0.2592 0.2387 0.195 Uiso 1 1 calc R . . C33 C 0.0577(15) 0.0903(5) 0.0612(9) 0.047(4) Uani 1 1 d . . . C34 C -0.0109(14) 0.0492(4) 0.0840(8) 0.078(4) Uani 1 1 d . . . H34A H -0.0776 0.0359 0.0287 0.117 Uiso 1 1 calc R . . H34B H -0.0678 0.0568 0.1233 0.117 Uiso 1 1 calc R . . H34C H 0.0682 0.0284 0.1147 0.117 Uiso 1 1 calc R . . N1 N 0.1625(11) 0.2074(3) -0.1262(6) 0.051(3) Uani 1 1 d . . . N2 N -0.0100(10) 0.2101(3) -0.0133(7) 0.047(3) Uani 1 1 d . . . N3 N -0.2378(10) 0.0058(4) 0.3429(6) 0.049(3) Uani 1 1 d . . . H3 H -0.2523 0.0153 0.3917 0.058 Uiso 1 1 calc R . . N4 N 0.2865(11) -0.0583(5) 0.3775(7) 0.059(3) Uani 1 1 d . . . H4 H 0.2964 -0.0612 0.3246 0.071 Uiso 1 1 calc R . . N5 N 0.3163(11) 0.1315(3) -0.0526(7) 0.051(3) Uani 1 1 d . . . N6 N 0.3465(13) 0.2147(4) 0.0859(7) 0.072(4) Uani 1 1 d . . . N7 N 0.1042(12) 0.1206(4) 0.0433(7) 0.051(3) Uani 1 1 d . . . O1 O 0.0018(10) 0.0962(3) 0.3369(6) 0.065(3) Uani 1 1 d . . . O2 O -0.1432(10) 0.0236(3) 0.2324(6) 0.079(3) Uani 1 1 d . . . O3 O 0.2984(10) -0.0111(3) 0.4913(7) 0.085(3) Uani 1 1 d . . . O4 O 0.3537(9) 0.0049(3) 0.2805(7) 0.066(3) Uani 1 1 d . . . O5 O 0.6366(12) 0.2296(5) 0.4863(8) 0.192(7) Uani 1 1 d . . . O6 O 0.4326(16) 0.2363(4) 0.3612(10) 0.198(7) Uani 1 1 d . . . O7 O 0.5747(18) 0.1790(5) 0.3717(10) 0.258(10) Uani 1 1 d . . . O8 O 0.435(2) 0.1891(7) 0.4562(10) 0.284(12) Uani 1 1 d . . . O9 O 0.6047(11) 0.1112(3) 0.7623(7) 0.111(4) Uani 1 1 d . . . O10 O 0.8665(11) 0.1158(3) 0.8202(6) 0.108(4) Uani 1 1 d . . . O11 O 0.7171(10) 0.1625(4) 0.8729(7) 0.117(4) Uani 1 1 d . . . O12 O 0.7325(13) 0.0903(4) 0.9084(8) 0.150(5) Uani 1 1 d . . . O1W O 0.1213(9) 0.0523(2) 0.8712(5) 0.073(3) Uani 1 1 d . . . Cl1 Cl 0.5247(5) 0.20790(17) 0.4205(3) 0.0843(13) Uani 1 1 d . . . Cl2 Cl 0.7299(5) 0.11969(14) 0.8393(3) 0.0658(11) Uani 1 1 d . . . Cu1 Cu 0.17168(17) 0.17208(5) -0.01415(10) 0.0565(6) 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 C1 0.105(14) 0.050(9) 0.046(10) 0.003(8) 0.037(10) -0.022(9) C2 0.056(9) 0.061(10) 0.055(10) 0.007(9) 0.012(8) 0.016(7) C3 0.059(10) 0.037(9) 0.070(11) 0.001(10) 0.013(8) -0.018(7) C4 0.028(10) 0.052(11) 0.053(11) -0.019(9) 0.009(10) 0.011(10) C5 0.041(12) 0.065(10) 0.044(10) -0.007(9) 0.004(8) 0.003(9) C6 0.065(13) 0.073(12) 0.050(10) 0.004(9) 0.018(11) -0.013(9) C7 0.060(12) 0.056(11) 0.025(11) 0.001(9) 0.005(10) 0.005(11) C8 0.032(11) 0.062(11) 0.064(12) -0.020(10) 0.007(8) -0.009(9) C9 0.052(13) 0.041(10) 0.059(11) -0.017(8) 0.029(11) -0.017(8) C10 0.087(12) 0.067(12) 0.061(10) -0.003(9) 0.045(9) -0.016(9) C11 0.065(10) 0.026(10) 0.064(12) 0.014(10) 0.029(9) 0.003(8) C12 0.042(9) 0.063(11) 0.066(10) 0.011(9) 0.027(8) 0.007(10) C13 0.047(13) 0.055(12) 0.042(9) 0.000(8) 0.019(8) 0.003(10) C14 0.064(12) 0.058(11) 0.071(11) 0.016(9) 0.020(9) -0.004(11) C15 0.077(13) 0.048(12) 0.095(12) 0.012(9) 0.026(11) -0.003(12) C16 0.068(15) 0.050(12) 0.061(10) 0.008(9) 0.005(10) 0.016(9) C17 0.060(13) 0.054(11) 0.032(9) 0.007(8) 0.020(9) 0.006(12) C18 0.065(13) 0.052(11) 0.039(9) 0.012(8) 0.004(9) 0.009(11) C19 0.070(13) 0.072(12) 0.057(10) 0.015(9) 0.034(9) 0.015(9) C20 0.037(9) 0.094(15) 0.047(12) 0.007(13) 0.013(9) 0.022(9) C21 0.070(10) 0.063(11) 0.036(10) 0.011(10) 0.012(8) 0.002(8) C22 0.051(9) 0.098(18) 0.025(12) 0.005(12) 0.019(8) 0.014(10) C23 0.047(9) 0.042(11) 0.065(14) -0.032(11) -0.007(8) 0.010(8) C24 0.058(10) 0.051(11) 0.076(14) 0.021(13) 0.009(9) 0.001(8) C25 0.033(8) 0.075(15) 0.041(12) -0.010(11) 0.011(7) 0.005(8) C26 0.075(11) 0.060(13) 0.064(12) 0.008(12) 0.038(9) 0.022(9) C27 0.088(11) 0.029(9) 0.066(12) 0.009(11) 0.027(9) 0.011(8) C28 0.099(13) 0.058(10) 0.056(10) 0.021(8) 0.057(10) 0.012(9) C29 0.052(10) 0.076(10) 0.062(10) -0.001(8) 0.030(9) -0.003(8) C30 0.075(11) 0.083(11) 0.044(9) 0.012(9) 0.027(9) 0.004(9) C31 0.081(13) 0.057(12) 0.066(12) 0.006(9) 0.028(10) -0.007(9) C32 0.158(16) 0.125(14) 0.106(14) -0.075(12) 0.043(12) -0.099(13) C33 0.056(11) 0.038(11) 0.048(10) 0.002(9) 0.020(8) 0.000(9) C34 0.079(11) 0.064(11) 0.102(12) -0.014(9) 0.047(9) -0.010(9) N1 0.051(8) 0.055(7) 0.047(7) 0.014(6) 0.015(6) 0.019(6) N2 0.063(7) 0.049(7) 0.029(7) 0.002(6) 0.018(5) 0.017(6) N3 0.059(8) 0.037(8) 0.054(8) -0.001(7) 0.024(6) 0.002(6) N4 0.059(8) 0.074(9) 0.054(8) 0.007(8) 0.032(6) 0.013(7) N5 0.054(7) 0.060(7) 0.042(7) 0.015(6) 0.021(7) 0.016(6) N6 0.073(10) 0.083(10) 0.059(9) -0.007(7) 0.024(7) -0.022(8) N7 0.064(8) 0.043(8) 0.052(8) 0.006(7) 0.027(6) -0.012(7) O1 0.069(7) 0.061(7) 0.065(7) 0.005(6) 0.021(6) -0.013(6) O2 0.126(9) 0.074(8) 0.058(7) -0.013(6) 0.059(7) -0.013(6) O3 0.097(8) 0.119(9) 0.054(7) 0.000(7) 0.043(6) 0.000(6) O4 0.094(7) 0.072(8) 0.038(7) -0.003(6) 0.032(6) 0.005(5) O5 0.087(9) 0.334(19) 0.136(11) -0.112(12) 0.012(8) -0.079(11) O6 0.197(14) 0.113(11) 0.202(15) 0.016(10) -0.040(12) 0.051(10) O7 0.275(19) 0.254(18) 0.196(15) -0.129(14) 0.013(13) 0.134(15) O8 0.26(2) 0.43(3) 0.157(15) -0.059(16) 0.062(14) -0.25(2) O9 0.077(8) 0.163(10) 0.086(8) -0.057(7) 0.016(7) 0.004(7) O10 0.079(8) 0.156(10) 0.104(8) -0.013(7) 0.051(7) 0.015(7) O11 0.075(7) 0.098(9) 0.179(11) -0.062(8) 0.044(7) -0.021(6) O12 0.159(12) 0.144(11) 0.146(11) 0.065(9) 0.051(9) -0.011(8) O1W 0.082(6) 0.070(6) 0.066(6) -0.005(5) 0.023(5) -0.014(5) Cl1 0.071(3) 0.095(4) 0.080(4) -0.005(3) 0.016(3) 0.000(3) Cl2 0.061(3) 0.069(3) 0.065(3) -0.010(3) 0.019(3) -0.010(2) Cu1 0.0615(11) 0.0586(11) 0.0530(11) 0.0001(9) 0.0241(9) -0.0057(10) _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 C1 N1 1.473(13) . ? C1 C2 1.493(13) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 N2 1.500(12) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 N2 1.486(12) . ? C3 C4 1.509(15) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C9 1.369(14) . ? C4 C5 1.381(14) . ? C5 C6 1.404(14) . ? C5 H5 0.9300 . ? C6 C7 1.367(15) . ? C6 H6 0.9300 . ? C7 C8 1.375(15) . ? C7 O1 1.375(13) . ? C8 C9 1.389(14) . ? C8 H8 0.9300 . ? C9 H9 0.9300 . ? C10 O1 1.418(12) . ? C10 C11 1.518(15) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 O2 1.213(13) . ? C11 N3 1.312(13) . ? C12 N3 1.452(13) . ? C12 C13 1.531(14) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C14 1.378(15) . ? C13 C18 1.387(14) . ? C14 C15 1.372(15) . ? C14 H14 0.9300 . ? C15 C16 1.378(15) . ? C15 H15 0.9300 . ? C16 C17 1.377(15) . ? C16 H16 0.9300 . ? C17 C18 1.386(14) . ? C17 C19 1.515(15) . ? C18 H18 0.9300 . ? C19 N4 1.439(13) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 O3 1.214(13) . ? C20 N4 1.339(15) . ? C20 C21 1.513(17) . ? C21 O4 1.404(12) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.358(16) . ? C22 O4 1.396(15) . ? C22 C27 1.415(15) . ? C23 C24 1.398(16) . ? C23 H23 0.9300 . ? C24 C25 1.372(15) . ? C24 H24 0.9300 . ? C25 C26 1.390(15) . ? C25 C28 1.482(15) . ? C26 C27 1.378(15) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C28 N5 1.468(13) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 N5 1.475(12) . ? C29 C30 1.493(13) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 N1 1.474(13) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 C32 1.463(17) . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 N7 1.078(12) . ? C33 C34 1.477(15) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? N1 Cu1 2.009(9) . ? N2 Cu1 2.042(8) . ? N3 H3 0.8600 . ? N4 H4 0.8600 . ? N5 Cu1 2.044(9) . ? N6 Cu1 2.232(11) . ? N7 Cu1 1.981(10) . ? O5 Cl1 1.354(10) . ? O6 Cl1 1.329(12) . ? O7 Cl1 1.331(12) . ? O8 Cl1 1.280(15) . ? O9 Cl2 1.384(9) . ? O10 Cl2 1.407(9) . ? O11 Cl2 1.398(9) . ? O12 Cl2 1.377(10) . ? 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 C1 C2 108.0(10) . . ? N1 C1 H1A 110.1 . . ? C2 C1 H1A 110.1 . . ? N1 C1 H1B 110.1 . . ? C2 C1 H1B 110.1 . . ? H1A C1 H1B 108.4 . . ? C1 C2 N2 108.1(9) . . ? C1 C2 H2A 110.1 . . ? N2 C2 H2A 110.1 . . ? C1 C2 H2B 110.1 . . ? N2 C2 H2B 110.1 . . ? H2A C2 H2B 108.4 . . ? N2 C3 C4 111.2(10) . . ? N2 C3 H3A 109.4 . . ? C4 C3 H3A 109.4 . . ? N2 C3 H3B 109.4 . . ? C4 C3 H3B 109.4 . . ? H3A C3 H3B 108.0 . . ? C9 C4 C5 117.0(13) . . ? C9 C4 C3 121.1(15) . . ? C5 C4 C3 121.9(15) . . ? C4 C5 C6 121.7(12) . . ? C4 C5 H5 119.2 . . ? C6 C5 H5 119.2 . . ? C7 C6 C5 120.1(12) . . ? C7 C6 H6 120.0 . . ? C5 C6 H6 120.0 . . ? C6 C7 C8 118.7(13) . . ? C6 C7 O1 125.0(16) . . ? C8 C7 O1 116.2(16) . . ? C7 C8 C9 120.6(12) . . ? C7 C8 H8 119.7 . . ? C9 C8 H8 119.7 . . ? C4 C9 C8 121.9(12) . . ? C4 C9 H9 119.0 . . ? C8 C9 H9 119.0 . . ? O1 C10 C11 111.1(11) . . ? O1 C10 H10A 109.4 . . ? C11 C10 H10A 109.4 . . ? O1 C10 H10B 109.4 . . ? C11 C10 H10B 109.4 . . ? H10A C10 H10B 108.0 . . ? O2 C11 N3 124.8(13) . . ? O2 C11 C10 122.6(13) . . ? N3 C11 C10 112.6(13) . . ? N3 C12 C13 114.3(10) . . ? N3 C12 H12A 108.7 . . ? C13 C12 H12A 108.7 . . ? N3 C12 H12B 108.7 . . ? C13 C12 H12B 108.7 . . ? H12A C12 H12B 107.6 . . ? C14 C13 C18 121.1(12) . . ? C14 C13 C12 121.9(16) . . ? C18 C13 C12 117.0(15) . . ? C15 C14 C13 117.8(13) . . ? C15 C14 H14 121.1 . . ? C13 C14 H14 121.1 . . ? C14 C15 C16 121.3(13) . . ? C14 C15 H15 119.3 . . ? C16 C15 H15 119.3 . . ? C17 C16 C15 121.2(13) . . ? C17 C16 H16 119.4 . . ? C15 C16 H16 119.4 . . ? C16 C17 C18 117.8(12) . . ? C16 C17 C19 118.6(16) . . ? C18 C17 C19 123.5(16) . . ? C17 C18 C13 120.6(12) . . ? C17 C18 H18 119.7 . . ? C13 C18 H18 119.7 . . ? N4 C19 C17 114.7(11) . . ? N4 C19 H19A 108.6 . . ? C17 C19 H19A 108.6 . . ? N4 C19 H19B 108.6 . . ? C17 C19 H19B 108.6 . . ? H19A C19 H19B 107.6 . . ? O3 C20 N4 121.7(15) . . ? O3 C20 C21 119.9(16) . . ? N4 C20 C21 118.4(14) . . ? O4 C21 C20 109.2(11) . . ? O4 C21 H21A 109.8 . . ? C20 C21 H21A 109.8 . . ? O4 C21 H21B 109.8 . . ? C20 C21 H21B 109.8 . . ? H21A C21 H21B 108.3 . . ? C23 C22 O4 129.6(16) . . ? C23 C22 C27 118.8(13) . . ? O4 C22 C27 111.6(18) . . ? C22 C23 C24 121.4(13) . . ? C22 C23 H23 119.3 . . ? C24 C23 H23 119.3 . . ? C25 C24 C23 120.6(13) . . ? C25 C24 H24 119.7 . . ? C23 C24 H24 119.7 . . ? C24 C25 C26 117.9(13) . . ? C24 C25 C28 121.6(17) . . ? C26 C25 C28 120.4(16) . . ? C27 C26 C25 122.3(13) . . ? C27 C26 H26 118.8 . . ? C25 C26 H26 118.8 . . ? C26 C27 C22 118.8(13) . . ? C26 C27 H27 120.6 . . ? C22 C27 H27 120.6 . . ? N5 C28 C25 113.8(10) . . ? N5 C28 H28A 108.8 . . ? C25 C28 H28A 108.8 . . ? N5 C28 H28B 108.8 . . ? C25 C28 H28B 108.8 . . ? H28A C28 H28B 107.7 . . ? N5 C29 C30 108.9(9) . . ? N5 C29 H29A 109.9 . . ? C30 C29 H29A 109.9 . . ? N5 C29 H29B 109.9 . . ? C30 C29 H29B 109.9 . . ? H29A C29 H29B 108.3 . . ? N1 C30 C29 105.7(10) . . ? N1 C30 H30A 110.6 . . ? C29 C30 H30A 110.6 . . ? N1 C30 H30B 110.6 . . ? C29 C30 H30B 110.6 . . ? H30A C30 H30B 108.7 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? N7 C33 C34 178.2(16) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C1 N1 C30 114.8(10) . . ? C1 N1 Cu1 106.5(7) . . ? C30 N1 Cu1 106.4(7) . . ? C3 N2 C2 109.3(9) . . ? C3 N2 Cu1 119.6(7) . . ? C2 N2 Cu1 106.9(7) . . ? C11 N3 C12 123.8(11) . . ? C11 N3 H3 118.1 . . ? C12 N3 H3 118.1 . . ? C20 N4 C19 124.2(12) . . ? C20 N4 H4 117.9 . . ? C19 N4 H4 117.9 . . ? C28 N5 C29 110.3(9) . . ? C28 N5 Cu1 117.4(7) . . ? C29 N5 Cu1 107.4(7) . . ? C33 N7 Cu1 169.0(12) . . ? C7 O1 C10 119.9(11) . . ? C22 O4 C21 115.9(11) . . ? O8 Cl1 O6 102.3(11) . . ? O8 Cl1 O7 111.6(13) . . ? O6 Cl1 O7 106.8(10) . . ? O8 Cl1 O5 109.6(9) . . ? O6 Cl1 O5 111.8(10) . . ? O7 Cl1 O5 114.2(9) . . ? O12 Cl2 O9 110.1(7) . . ? O12 Cl2 O11 105.8(7) . . ? O9 Cl2 O11 109.6(6) . . ? O12 Cl2 O10 109.4(7) . . ? O9 Cl2 O10 111.4(6) . . ? O11 Cl2 O10 110.4(6) . . ? N7 Cu1 N1 150.2(4) . . ? N7 Cu1 N2 92.2(4) . . ? N1 Cu1 N2 85.4(4) . . ? N7 Cu1 N5 90.7(4) . . ? N1 Cu1 N5 84.2(4) . . ? N2 Cu1 N5 163.8(4) . . ? N7 Cu1 N6 113.4(4) . . ? N1 Cu1 N6 96.4(4) . . ? N2 Cu1 N6 95.4(4) . . ? N5 Cu1 N6 98.1(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 N1 C1 C2 N2 -55.3(11) . . . . ? N2 C3 C4 C9 103.6(12) . . . . ? N2 C3 C4 C5 -76.8(13) . . . . ? C9 C4 C5 C6 -1.0(17) . . . . ? C3 C4 C5 C6 179.4(11) . . . . ? C4 C5 C6 C7 0.6(18) . . . . ? C5 C6 C7 C8 -0.9(18) . . . . ? C5 C6 C7 O1 -177.4(10) . . . . ? C6 C7 C8 C9 1.6(17) . . . . ? O1 C7 C8 C9 178.4(10) . . . . ? C5 C4 C9 C8 1.8(16) . . . . ? C3 C4 C9 C8 -178.7(10) . . . . ? C7 C8 C9 C4 -2.1(17) . . . . ? O1 C10 C11 O2 -30.9(17) . . . . ? O1 C10 C11 N3 149.9(10) . . . . ? N3 C12 C13 C14 127.4(12) . . . . ? N3 C12 C13 C18 -48.9(14) . . . . ? C18 C13 C14 C15 -4.9(18) . . . . ? C12 C13 C14 C15 179.0(11) . . . . ? C13 C14 C15 C16 5(2) . . . . ? C14 C15 C16 C17 -3(2) . . . . ? C15 C16 C17 C18 0.1(18) . . . . ? C15 C16 C17 C19 178.0(11) . . . . ? C16 C17 C18 C13 0.0(17) . . . . ? C19 C17 C18 C13 -177.8(11) . . . . ? C14 C13 C18 C17 2.5(18) . . . . ? C12 C13 C18 C17 178.8(10) . . . . ? C16 C17 C19 N4 179.1(11) . . . . ? C18 C17 C19 N4 -3.1(17) . . . . ? O3 C20 C21 O4 177.3(11) . . . . ? N4 C20 C21 O4 -2.5(15) . . . . ? O4 C22 C23 C24 -178.0(11) . . . . ? C27 C22 C23 C24 2.5(18) . . . . ? C22 C23 C24 C25 0.6(18) . . . . ? C23 C24 C25 C26 -3.0(18) . . . . ? C23 C24 C25 C28 174.4(11) . . . . ? C24 C25 C26 C27 2.2(18) . . . . ? C28 C25 C26 C27 -175.1(11) . . . . ? C25 C26 C27 C22 0.8(18) . . . . ? C23 C22 C27 C26 -3.2(17) . . . . ? O4 C22 C27 C26 177.2(10) . . . . ? C24 C25 C28 N5 -100.2(14) . . . . ? C26 C25 C28 N5 77.1(14) . . . . ? N5 C29 C30 N1 56.5(12) . . . . ? C2 C1 N1 C30 163.4(9) . . . . ? C2 C1 N1 Cu1 45.9(10) . . . . ? C29 C30 N1 C1 -167.0(9) . . . . ? C29 C30 N1 Cu1 -49.5(10) . . . . ? C4 C3 N2 C2 172.6(10) . . . . ? C4 C3 N2 Cu1 -64.0(12) . . . . ? C1 C2 N2 C3 166.9(9) . . . . ? C1 C2 N2 Cu1 36.2(11) . . . . ? O2 C11 N3 C12 0.2(19) . . . . ? C10 C11 N3 C12 179.3(10) . . . . ? C13 C12 N3 C11 96.6(13) . . . . ? O3 C20 N4 C19 1.7(19) . . . . ? C21 C20 N4 C19 -178.5(10) . . . . ? C17 C19 N4 C20 81.7(15) . . . . ? C25 C28 N5 C29 -169.4(11) . . . . ? C25 C28 N5 Cu1 67.2(13) . . . . ? C30 C29 N5 C28 -163.9(10) . . . . ? C30 C29 N5 Cu1 -34.8(11) . . . . ? C34 C33 N7 Cu1 -58(53) . . . . ? C6 C7 O1 C10 -17.3(17) . . . . ? C8 C7 O1 C10 166.1(10) . . . . ? C11 C10 O1 C7 100.7(12) . . . . ? C23 C22 O4 C21 3.9(17) . . . . ? C27 C22 O4 C21 -176.5(9) . . . . ? C20 C21 O4 C22 -178.6(9) . . . . ? C33 N7 Cu1 N1 11(7) . . . . ? C33 N7 Cu1 N2 96(7) . . . . ? C33 N7 Cu1 N5 -68(7) . . . . ? C33 N7 Cu1 N6 -167(6) . . . . ? C1 N1 Cu1 N7 66.2(12) . . . . ? C30 N1 Cu1 N7 -56.7(12) . . . . ? C1 N1 Cu1 N2 -20.2(7) . . . . ? C30 N1 Cu1 N2 -143.1(8) . . . . ? C1 N1 Cu1 N5 147.4(8) . . . . ? C30 N1 Cu1 N5 24.5(7) . . . . ? C1 N1 Cu1 N6 -115.1(8) . . . . ? C30 N1 Cu1 N6 122.0(8) . . . . ? C3 N2 Cu1 N7 76.3(8) . . . . ? C2 N2 Cu1 N7 -159.1(7) . . . . ? C3 N2 Cu1 N1 -133.5(8) . . . . ? C2 N2 Cu1 N1 -8.9(7) . . . . ? C3 N2 Cu1 N5 176.3(12) . . . . ? C2 N2 Cu1 N5 -59.1(16) . . . . ? C3 N2 Cu1 N6 -37.5(8) . . . . ? C2 N2 Cu1 N6 87.1(7) . . . . ? C28 N5 Cu1 N7 -79.0(8) . . . . ? C29 N5 Cu1 N7 156.2(7) . . . . ? C28 N5 Cu1 N1 130.5(8) . . . . ? C29 N5 Cu1 N1 5.6(7) . . . . ? C28 N5 Cu1 N2 -179(72) . . . . ? C29 N5 Cu1 N2 56.0(17) . . . . ? C28 N5 Cu1 N6 34.8(9) . . . . ? C29 N5 Cu1 N6 -90.0(7) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 18.22 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.340 _refine_diff_density_min -0.310 _refine_diff_density_rms 0.065 data_COMPLEX_2 _database_code_depnum_ccdc_archive 'CCDC 783144' #TrackingRef '- COMPLEX_2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H45 Cl2 Cu N7 O14' _chemical_formula_weight 991.17 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' Cl Cl 0.1484 0.1585 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P2(1)/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.7929(9) _cell_length_b 11.6986(9) _cell_length_c 32.650(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.443(2) _cell_angle_gamma 90.00 _cell_volume 4466.4(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6394 _cell_measurement_theta_min 2.46 _cell_measurement_theta_max 20.81 _exptl_crystal_description BLOCK _exptl_crystal_colour GREEN _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.474 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2024 _exptl_absorpt_coefficient_mu 0.683 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.8265 _exptl_absorpt_correction_T_max 0.9411 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'BRUKER SMART APEX II WITH CCD AREA DETECTOR' _diffrn_measurement_method 'OMEGA SCAN' _diffrn_detector_area_resol_mean 3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 38647 _diffrn_reflns_av_R_equivalents 0.0488 _diffrn_reflns_av_sigmaI/netI 0.0363 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.26 _diffrn_reflns_theta_max 24.27 _reflns_number_total 7219 _reflns_number_gt 5446 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER SMART APEX II' _computing_cell_refinement 'BRUKER SMART APEX II' _computing_data_reduction 'BRUKER AXS SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'BRUKER SHELXTL' _computing_publication_material 'MERCURY 2.2' _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^)+(0.0885P)^2^+6.2578P] 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 CONSTR _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7219 _refine_ls_number_parameters 589 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0794 _refine_ls_R_factor_gt 0.0591 _refine_ls_wR_factor_ref 0.1791 _refine_ls_wR_factor_gt 0.1660 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N2A N 0.1307(7) 0.5557(7) 0.0920(2) 0.046(2) Uiso 0.451(5) 1 d P A 1 C17A C 0.0483(10) 0.4591(10) 0.0933(4) 0.057(3) Uiso 0.451(5) 1 d P A 1 C18A C -0.0776(11) 0.5104(10) 0.0878(4) 0.056(3) Uiso 0.451(5) 1 d P A 1 N3A N -0.0834(8) 0.6006(8) 0.1184(3) 0.061(3) Uiso 0.451(5) 1 d P A 1 C19A C -0.1194(11) 0.5610(13) 0.1566(5) 0.069(4) Uiso 0.451(5) 1 d P A 1 C20A C -0.0196(11) 0.5547(13) 0.1919(4) 0.064(4) Uiso 0.451(5) 1 d P A 1 N4A N 0.0490(7) 0.6658(7) 0.1923(3) 0.054(2) Uiso 0.451(5) 1 d P A 1 N2B N 0.0381(6) 0.6136(6) 0.0701(2) 0.054(2) Uiso 0.549(5) 1 d P A 2 C17B C -0.0235(9) 0.5025(8) 0.0779(3) 0.057(2) Uiso 0.549(5) 1 d P A 2 C18B C 0.0410(8) 0.4425(8) 0.1141(4) 0.058(2) Uiso 0.549(5) 1 d P A 2 N3B N 0.0682(6) 0.5235(6) 0.1503(2) 0.0504(19) Uiso 0.549(5) 1 d P A 2 C19B C -0.0118(10) 0.5147(11) 0.1807(4) 0.065(3) Uiso 0.549(5) 1 d P A 2 C20B C -0.1106(8) 0.6052(10) 0.1717(3) 0.060(3) Uiso 0.549(5) 1 d P A 2 N4B N -0.0524(5) 0.7217(6) 0.16985(19) 0.0437(17) Uiso 0.549(5) 1 d P A 2 C1 C 0.5464(4) 1.3257(4) 0.12061(16) 0.0572(13) Uani 1 1 d . . . H1 H 0.5250 1.2504 0.1246 0.069 Uiso 1 1 calc R . . C2 C 0.5469(4) 1.4039(4) 0.15275(15) 0.0527(12) Uani 1 1 d . . . C3 C 0.5796(4) 1.5140(5) 0.14640(19) 0.0649(14) Uani 1 1 d . . . H3 H 0.5800 1.5672 0.1676 0.078 Uiso 1 1 calc R . . C4 C 0.6118(5) 1.5475(5) 0.1093(2) 0.0738(16) Uani 1 1 d . . . H4 H 0.6356 1.6223 0.1058 0.089 Uiso 1 1 calc R . . C5 C 0.6090(4) 1.4709(5) 0.07754(18) 0.0654(14) Uani 1 1 d . . . H5 H 0.6285 1.4945 0.0522 0.079 Uiso 1 1 calc R . . C6 C 0.5772(4) 1.3584(5) 0.08292(16) 0.0572(12) Uani 1 1 d . . . C7 C 0.5797(6) 1.2786(5) 0.04680(19) 0.0817(18) Uani 1 1 d . . . H7A H 0.5356 1.3130 0.0228 0.098 Uiso 1 1 calc R . . H7B H 0.6582 1.2726 0.0410 0.098 Uiso 1 1 calc R . . C8 C 0.6025(5) 1.0752(6) 0.06489(16) 0.0656(15) Uani 1 1 d . . . C9 C 0.5494(4) 0.9594(5) 0.06218(16) 0.0606(13) Uani 1 1 d . . . H9A H 0.5957 0.9082 0.0479 0.073 Uiso 1 1 calc R . . H9B H 0.5474 0.9297 0.0898 0.073 Uiso 1 1 calc R . . C10 C 0.3699(4) 0.8675(4) 0.04254(13) 0.0471(11) Uani 1 1 d . . . C11 C 0.4081(4) 0.7646(5) 0.06012(15) 0.0572(12) Uani 1 1 d . . . H11 H 0.4844 0.7555 0.0712 0.069 Uiso 1 1 calc R . . C12 C 0.3317(5) 0.6757(4) 0.06107(15) 0.0591(13) Uani 1 1 d . . . H12 H 0.3575 0.6068 0.0731 0.071 Uiso 1 1 calc R . . C13 C 0.2182(4) 0.6858(4) 0.04473(14) 0.0522(12) Uani 1 1 d . A . C14 C 0.1836(4) 0.7884(4) 0.02554(14) 0.0507(11) Uani 1 1 d . . . H14 H 0.1086 0.7961 0.0130 0.061 Uiso 1 1 calc R . . C15 C 0.2579(4) 0.8786(4) 0.02463(13) 0.0486(11) Uani 1 1 d . . . H15 H 0.2327 0.9469 0.0120 0.058 Uiso 1 1 calc R . . C16 C 0.1361(5) 0.5878(4) 0.04685(16) 0.0640(14) Uani 1 1 d . . . C21 C -0.0138(5) 0.7633(4) 0.21251(16) 0.0626(14) Uani 1 1 d . . . C22 C 0.0534(4) 0.8742(4) 0.21337(14) 0.0487(11) Uani 1 1 d . A . C23 C 0.0067(4) 0.9729(4) 0.19497(14) 0.0508(11) Uani 1 1 d . . . H23 H -0.0687 0.9716 0.1823 0.061 Uiso 1 1 calc R A . C24 C 0.0683(4) 1.0733(4) 0.19479(14) 0.0483(11) Uani 1 1 d . A . H24 H 0.0351 1.1385 0.1820 0.058 Uiso 1 1 calc R . . C25 C 0.1790(4) 1.0755(4) 0.21369(13) 0.0457(11) Uani 1 1 d . . . C26 C 0.2262(4) 0.9790(4) 0.23397(14) 0.0522(12) Uani 1 1 d . A . H26 H 0.3004 0.9815 0.2477 0.063 Uiso 1 1 calc R . . C27 C 0.1643(4) 0.8808(4) 0.23382(14) 0.0540(12) Uani 1 1 d . . . H27 H 0.1968 0.8169 0.2476 0.065 Uiso 1 1 calc R A . C28 C 0.2120(4) 1.2649(4) 0.19085(16) 0.0549(12) Uani 1 1 d . . . H28A H 0.1584 1.3081 0.2049 0.066 Uiso 1 1 calc R A . H28B H 0.1726 1.2401 0.1644 0.066 Uiso 1 1 calc R . . C29 C 0.3119(5) 1.3405(4) 0.18395(15) 0.0554(12) Uani 1 1 d . A . C30 C 0.5181(4) 1.3682(5) 0.19445(16) 0.0628(14) Uani 1 1 d . A . H30A H 0.5827 1.3263 0.2085 0.075 Uiso 1 1 calc R . . H30B H 0.5088 1.4366 0.2105 0.075 Uiso 1 1 calc R . . C31 C 0.3198(4) 0.7055(4) 0.17150(16) 0.0562(12) Uani 1 1 d . . . H31 H 0.3133 0.6300 0.1798 0.067 Uiso 1 1 calc R . . C32 C 0.4202(5) 0.7624(6) 0.18346(19) 0.0709(16) Uani 1 1 d . . . H32 H 0.4793 0.7263 0.2002 0.085 Uiso 1 1 calc R . . C33 C 0.4330(5) 0.8706(6) 0.17085(19) 0.0749(17) Uani 1 1 d . . . H33 H 0.5015 0.9088 0.1786 0.090 Uiso 1 1 calc R . . C34 C 0.3441(5) 0.9255(4) 0.14626(17) 0.0631(15) Uani 1 1 d . . . C35 C 0.2417(4) 0.8632(4) 0.13609(14) 0.0473(11) Uani 1 1 d . . . C36 C 0.3494(6) 1.0393(5) 0.1315(2) 0.0799(19) Uani 1 1 d . . . H36 H 0.4164 1.0811 0.1380 0.096 Uiso 1 1 calc R . . C37 C 0.2614(7) 1.0868(5) 0.1087(2) 0.0792(19) Uani 1 1 d . . . H37 H 0.2684 1.1611 0.0993 0.095 Uiso 1 1 calc R . . C38 C 0.1557(6) 1.0279(4) 0.09812(16) 0.0660(15) Uani 1 1 d . . . C39 C 0.1464(4) 0.9141(4) 0.11213(14) 0.0495(11) Uani 1 1 d . . . C40 C 0.0611(8) 1.0726(6) 0.0750(2) 0.092(2) Uani 1 1 d . . . H40 H 0.0641 1.1460 0.0643 0.111 Uiso 1 1 calc R . . C41 C -0.0369(7) 1.0115(6) 0.06758(19) 0.090(2) Uani 1 1 d . . . H41 H -0.1018 1.0442 0.0530 0.107 Uiso 1 1 calc R . . C42 C -0.0403(5) 0.8976(5) 0.08213(16) 0.0719(16) Uani 1 1 d . . . H42 H -0.1071 0.8551 0.0761 0.086 Uiso 1 1 calc R . . N1 N 0.5362(4) 1.1634(4) 0.05173(13) 0.0674(12) Uani 1 1 d . . . H1A H 0.4639 1.1518 0.0458 0.081 Uiso 1 1 calc R . . N5 N 0.4161(3) 1.2980(3) 0.19463(12) 0.0555(10) Uani 1 1 d . . . H5A H 0.4235 1.2274 0.2018 0.067 Uiso 1 1 calc R A . N6 N 0.2311(3) 0.7538(3) 0.14852(11) 0.0435(8) Uani 1 1 d . A . N7 N 0.0510(3) 0.8502(3) 0.10442(11) 0.0521(10) Uani 1 1 d . A . O1 O 0.7030(3) 1.0834(4) 0.07944(13) 0.0903(14) Uani 1 1 d . . . O2 O 0.4367(3) 0.9629(3) 0.04092(10) 0.0564(8) Uani 1 1 d . . . O3 O 0.2503(3) 1.1683(3) 0.21480(10) 0.0581(9) Uani 1 1 d . A . O4 O 0.2919(3) 1.4347(3) 0.16891(13) 0.0713(10) Uani 1 1 d . . . O5 O 0.2943(7) 0.3523(8) 0.0270(4) 0.253(6) Uani 1 1 d . . . O6 O 0.2433(6) 0.3065(7) -0.0414(2) 0.193(4) Uani 1 1 d . . . O7 O 0.2772(6) 0.1714(4) 0.00730(19) 0.131(2) Uani 1 1 d . . . O8 O 0.1172(4) 0.2866(5) 0.00580(17) 0.1109(16) Uani 1 1 d . . . O9 O 0.7717(5) 0.1081(6) 0.2415(2) 0.161(3) Uani 1 1 d . . . O10 O 0.6631(6) 0.0815(5) 0.17862(16) 0.134(2) Uani 1 1 d . . . O11 O 0.5763(4) 0.0812(4) 0.23654(15) 0.1010(14) Uani 1 1 d . . . O12 O 0.6940(4) -0.0663(4) 0.22302(15) 0.1037(15) Uani 1 1 d . . . O1W O 0.8488(4) 0.2337(5) 0.13911(19) 0.1223(18) Uani 1 1 d . . . O2W O 0.7475(4) 0.8620(5) 0.13658(16) 0.1170(18) Uani 1 1 d . . . Cl1 Cl 0.23379(14) 0.28096(13) 0.00019(5) 0.0773(4) Uani 1 1 d . . . Cl2 Cl 0.67860(13) 0.05301(12) 0.22025(4) 0.0701(4) Uani 1 1 d . . . Cu1 Cu 0.07120(4) 0.68724(4) 0.129386(16) 0.04305(19) 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 C1 0.063(3) 0.047(3) 0.064(3) -0.004(2) 0.019(2) -0.020(2) C2 0.041(2) 0.053(3) 0.064(3) -0.008(2) 0.005(2) -0.008(2) C3 0.056(3) 0.052(3) 0.085(4) -0.011(3) 0.002(3) 0.000(2) C4 0.073(4) 0.044(3) 0.101(5) 0.011(3) 0.001(3) -0.007(3) C5 0.060(3) 0.067(4) 0.068(3) 0.018(3) 0.003(3) -0.009(3) C6 0.051(3) 0.060(3) 0.061(3) -0.002(2) 0.012(2) -0.015(2) C7 0.102(5) 0.080(4) 0.068(4) -0.008(3) 0.033(3) -0.033(4) C8 0.059(3) 0.097(5) 0.045(3) -0.019(3) 0.021(3) -0.013(3) C9 0.051(3) 0.078(4) 0.054(3) -0.006(3) 0.008(2) -0.002(3) C10 0.056(3) 0.051(3) 0.037(2) -0.002(2) 0.014(2) 0.000(2) C11 0.053(3) 0.062(3) 0.056(3) 0.000(2) 0.008(2) 0.007(3) C12 0.074(4) 0.051(3) 0.054(3) 0.008(2) 0.016(3) 0.009(3) C13 0.070(3) 0.049(3) 0.042(2) -0.007(2) 0.021(2) 0.001(2) C14 0.050(3) 0.059(3) 0.045(3) -0.002(2) 0.013(2) -0.004(2) C15 0.055(3) 0.051(3) 0.041(2) 0.002(2) 0.009(2) 0.005(2) C16 0.086(4) 0.054(3) 0.057(3) -0.010(2) 0.028(3) -0.013(3) C21 0.081(4) 0.054(3) 0.058(3) 0.001(2) 0.026(3) -0.014(3) C22 0.058(3) 0.048(3) 0.044(3) -0.002(2) 0.020(2) -0.002(2) C23 0.046(3) 0.057(3) 0.050(3) 0.003(2) 0.009(2) -0.003(2) C24 0.049(3) 0.049(3) 0.047(3) 0.004(2) 0.006(2) 0.007(2) C25 0.056(3) 0.044(3) 0.038(2) -0.0018(19) 0.011(2) -0.002(2) C26 0.049(3) 0.055(3) 0.051(3) -0.001(2) 0.000(2) 0.004(2) C27 0.068(3) 0.047(3) 0.047(3) 0.009(2) 0.009(2) 0.010(2) C28 0.061(3) 0.043(3) 0.061(3) 0.001(2) 0.009(2) -0.001(2) C29 0.068(3) 0.045(3) 0.055(3) -0.015(2) 0.015(2) -0.010(2) C30 0.056(3) 0.071(3) 0.061(3) -0.024(3) 0.008(2) -0.011(3) C31 0.054(3) 0.053(3) 0.061(3) -0.006(2) 0.004(2) 0.002(2) C32 0.050(3) 0.081(4) 0.080(4) -0.023(3) 0.001(3) -0.006(3) C33 0.052(3) 0.089(5) 0.085(4) -0.037(4) 0.016(3) -0.022(3) C34 0.079(4) 0.047(3) 0.072(3) -0.026(3) 0.043(3) -0.028(3) C35 0.061(3) 0.042(3) 0.043(2) -0.010(2) 0.023(2) -0.006(2) C36 0.100(5) 0.057(4) 0.092(5) -0.026(3) 0.051(4) -0.034(4) C37 0.129(6) 0.040(3) 0.080(4) -0.012(3) 0.059(4) -0.026(4) C38 0.106(5) 0.048(3) 0.052(3) 0.008(2) 0.037(3) 0.011(3) C39 0.070(3) 0.041(3) 0.042(3) -0.002(2) 0.026(2) 0.000(2) C40 0.143(7) 0.062(4) 0.082(5) 0.020(3) 0.050(5) 0.013(4) C41 0.114(6) 0.092(5) 0.065(4) 0.033(4) 0.018(4) 0.045(4) C42 0.076(4) 0.086(4) 0.056(3) 0.011(3) 0.015(3) 0.018(3) N1 0.074(3) 0.075(3) 0.057(3) -0.011(2) 0.023(2) -0.023(3) N5 0.060(3) 0.049(2) 0.058(2) -0.0109(19) 0.014(2) -0.007(2) N6 0.048(2) 0.040(2) 0.044(2) -0.0042(16) 0.0099(17) -0.0036(17) N7 0.062(3) 0.059(2) 0.037(2) 0.0062(18) 0.0129(18) 0.014(2) O1 0.060(3) 0.134(4) 0.079(3) -0.025(3) 0.016(2) -0.025(2) O2 0.0527(19) 0.062(2) 0.055(2) 0.0019(16) 0.0091(15) -0.0056(16) O3 0.057(2) 0.050(2) 0.064(2) 0.0057(16) -0.0024(16) -0.0070(16) O4 0.076(2) 0.045(2) 0.094(3) 0.004(2) 0.014(2) -0.0081(18) O5 0.139(6) 0.210(8) 0.379(14) -0.188(9) -0.084(7) 0.039(6) O6 0.163(6) 0.237(9) 0.181(7) 0.144(7) 0.031(5) -0.018(6) O7 0.170(5) 0.090(4) 0.140(5) 0.036(3) 0.049(4) 0.053(4) O8 0.086(3) 0.128(4) 0.119(4) 0.013(3) 0.017(3) 0.016(3) O9 0.092(4) 0.166(6) 0.220(7) -0.103(5) 0.002(4) -0.043(4) O10 0.173(6) 0.146(5) 0.089(4) 0.040(3) 0.034(4) 0.002(4) O11 0.092(3) 0.107(4) 0.106(4) -0.007(3) 0.021(3) 0.008(3) O12 0.123(4) 0.078(3) 0.108(4) 0.005(3) 0.006(3) 0.002(3) O1W 0.083(3) 0.119(4) 0.159(5) 0.009(4) -0.006(3) -0.020(3) O2W 0.084(3) 0.159(5) 0.105(4) -0.015(3) 0.001(3) 0.028(3) Cl1 0.0835(10) 0.0557(8) 0.0893(11) 0.0100(7) -0.0016(8) 0.0032(7) Cl2 0.0811(10) 0.0638(9) 0.0638(8) -0.0103(7) 0.0038(7) -0.0133(7) Cu1 0.0427(3) 0.0408(3) 0.0457(3) 0.0020(2) 0.0062(2) -0.0061(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 N2A C17A 1.495(14) . ? N2A C16 1.531(9) . ? N2A Cu1 2.138(8) . ? C17A C18A 1.590(17) . ? C18A N3A 1.461(15) . ? N3A C19A 1.447(16) . ? N3A Cu1 2.076(9) . ? C19A C20A 1.537(19) . ? C20A N4A 1.531(16) . ? N4A C21 1.553(10) . ? N4A Cu1 2.119(9) . ? N2B C16 1.493(9) . ? N2B C17B 1.527(12) . ? N2B Cu1 2.108(7) . ? C17B C18B 1.497(14) . ? C18B N3B 1.517(12) . ? N3B C19B 1.460(13) . ? N3B Cu1 2.036(7) . ? C19B C20B 1.574(16) . ? C20B N4B 1.530(13) . ? N4B C21 1.490(8) . ? N4B Cu1 2.129(6) . ? C1 C6 1.382(7) . ? C1 C2 1.392(7) . ? C2 C3 1.369(7) . ? C2 C30 1.504(7) . ? C3 C4 1.373(8) . ? C4 C5 1.367(8) . ? C5 C6 1.386(7) . ? C6 C7 1.507(8) . ? C7 N1 1.459(7) . ? C8 O1 1.222(6) . ? C8 N1 1.332(7) . ? C8 C9 1.490(8) . ? C9 O2 1.417(6) . ? C10 O2 1.371(5) . ? C10 C15 1.380(6) . ? C10 C11 1.384(7) . ? C11 C12 1.379(7) . ? C12 C13 1.381(7) . ? C13 C14 1.390(7) . ? C13 C16 1.508(7) . ? C14 C15 1.374(6) . ? C21 C22 1.518(7) . ? C22 C23 1.383(7) . ? C22 C27 1.392(7) . ? C23 C24 1.382(6) . ? C24 C25 1.371(6) . ? C25 O3 1.371(5) . ? C25 C26 1.388(6) . ? C26 C27 1.361(7) . ? C28 O3 1.415(6) . ? C28 C29 1.512(7) . ? C29 O4 1.217(6) . ? C29 N5 1.330(6) . ? C30 N5 1.456(6) . ? C31 N6 1.331(6) . ? C31 C32 1.370(7) . ? C32 C33 1.346(9) . ? C33 C34 1.392(8) . ? C34 C35 1.413(7) . ? C34 C36 1.420(8) . ? C35 N6 1.353(6) . ? C35 C39 1.415(7) . ? C36 C37 1.319(9) . ? C37 C38 1.428(9) . ? C38 C40 1.367(9) . ? C38 C39 1.416(7) . ? C39 N7 1.348(6) . ? C40 C41 1.354(10) . ? C41 C42 1.417(9) . ? C42 N7 1.340(6) . ? N6 Cu1 2.061(4) . ? N7 Cu1 2.074(4) . ? O5 Cl1 1.345(7) . ? O6 Cl1 1.408(7) . ? O7 Cl1 1.389(5) . ? O8 Cl1 1.412(5) . ? O9 Cl2 1.380(5) . ? O10 Cl2 1.388(5) . ? O11 Cl2 1.418(5) . ? O12 Cl2 1.409(5) . ? 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 C17A N2A C16 108.7(8) . . ? C17A N2A Cu1 105.4(6) . . ? C16 N2A Cu1 115.6(5) . . ? N2A C17A C18A 108.1(9) . . ? N3A C18A C17A 108.7(9) . . ? C19A N3A C18A 113.8(10) . . ? C19A N3A Cu1 110.9(8) . . ? C18A N3A Cu1 110.7(7) . . ? N3A C19A C20A 112.3(11) . . ? N4A C20A C19A 108.6(11) . . ? C20A N4A C21 110.3(8) . . ? C20A N4A Cu1 102.9(7) . . ? C21 N4A Cu1 116.8(5) . . ? C16 N2B C17B 109.1(6) . . ? C16 N2B Cu1 119.1(5) . . ? C17B N2B Cu1 103.4(5) . . ? C18B C17B N2B 109.1(8) . . ? C17B C18B N3B 110.9(8) . . ? C19B N3B C18B 113.3(8) . . ? C19B N3B Cu1 109.6(6) . . ? C18B N3B Cu1 109.7(6) . . ? N3B C19B C20B 110.7(8) . . ? N4B C20B C19B 106.4(8) . . ? C21 N4B C20B 109.7(6) . . ? C21 N4B Cu1 119.4(4) . . ? C20B N4B Cu1 101.7(5) . . ? C6 C1 C2 120.9(5) . . ? C3 C2 C1 118.6(5) . . ? C3 C2 C30 120.0(5) . . ? C1 C2 C30 121.4(4) . . ? C2 C3 C4 121.2(5) . . ? C5 C4 C3 120.0(5) . . ? C4 C5 C6 120.4(5) . . ? C1 C6 C5 118.9(5) . . ? C1 C6 C7 124.0(5) . . ? C5 C6 C7 117.1(5) . . ? N1 C7 C6 116.3(4) . . ? O1 C8 N1 124.3(6) . . ? O1 C8 C9 118.3(6) . . ? N1 C8 C9 117.4(5) . . ? O2 C9 C8 111.3(5) . . ? O2 C10 C15 115.5(4) . . ? O2 C10 C11 124.5(4) . . ? C15 C10 C11 120.0(4) . . ? C12 C11 C10 119.1(5) . . ? C11 C12 C13 122.0(5) . . ? C12 C13 C14 117.4(5) . . ? C12 C13 C16 120.9(5) . . ? C14 C13 C16 121.7(5) . . ? C15 C14 C13 121.5(5) . . ? C14 C15 C10 119.7(4) . . ? N2B C16 C13 114.4(5) . . ? N2B C16 N2A 55.2(4) . . ? C13 C16 N2A 109.7(5) . . ? N4B C21 C22 113.1(4) . . ? N4B C21 N4A 57.9(5) . . ? C22 C21 N4A 111.0(5) . . ? C23 C22 C27 117.3(4) . . ? C23 C22 C21 121.9(4) . . ? C27 C22 C21 120.8(4) . . ? C22 C23 C24 122.1(4) . . ? C25 C24 C23 119.0(4) . . ? C24 C25 O3 124.9(4) . . ? C24 C25 C26 120.0(4) . . ? O3 C25 C26 115.1(4) . . ? C27 C26 C25 120.2(4) . . ? C26 C27 C22 121.3(4) . . ? O3 C28 C29 110.5(4) . . ? O4 C29 N5 124.6(5) . . ? O4 C29 C28 118.4(5) . . ? N5 C29 C28 117.0(5) . . ? N5 C30 C2 116.3(4) . . ? N6 C31 C32 122.8(5) . . ? C33 C32 C31 119.8(6) . . ? C32 C33 C34 120.3(5) . . ? C33 C34 C35 117.0(5) . . ? C33 C34 C36 124.5(6) . . ? C35 C34 C36 118.5(6) . . ? N6 C35 C34 121.8(5) . . ? N6 C35 C39 117.8(4) . . ? C34 C35 C39 120.4(5) . . ? C37 C36 C34 121.4(6) . . ? C36 C37 C38 122.1(6) . . ? C40 C38 C39 116.5(6) . . ? C40 C38 C37 125.0(6) . . ? C39 C38 C37 118.5(6) . . ? N7 C39 C35 117.0(4) . . ? N7 C39 C38 124.0(5) . . ? C35 C39 C38 119.1(5) . . ? C41 C40 C38 120.9(6) . . ? C40 C41 C42 119.8(6) . . ? N7 C42 C41 121.0(6) . . ? C8 N1 C7 123.4(5) . . ? C29 N5 C30 121.6(4) . . ? C31 N6 C35 118.3(4) . . ? C31 N6 Cu1 129.2(3) . . ? C35 N6 Cu1 112.5(3) . . ? C42 N7 C39 117.7(5) . . ? C42 N7 Cu1 129.6(4) . . ? C39 N7 Cu1 112.7(3) . . ? C10 O2 C9 117.7(4) . . ? C25 O3 C28 117.9(3) . . ? O5 Cl1 O7 108.1(5) . . ? O5 Cl1 O6 113.1(7) . . ? O7 Cl1 O6 106.5(5) . . ? O5 Cl1 O8 109.3(5) . . ? O7 Cl1 O8 111.4(4) . . ? O6 Cl1 O8 108.4(4) . . ? O9 Cl2 O10 112.1(4) . . ? O9 Cl2 O12 110.1(4) . . ? O10 Cl2 O12 107.5(3) . . ? O9 Cl2 O11 111.3(3) . . ? O10 Cl2 O11 107.5(4) . . ? O12 Cl2 O11 108.4(3) . . ? N3B Cu1 N6 108.0(2) . . ? N3B Cu1 N7 172.1(2) . . ? N6 Cu1 N7 79.98(15) . . ? N3B Cu1 N3A 63.0(3) . . ? N6 Cu1 N3A 170.2(3) . . ? N7 Cu1 N3A 109.1(3) . . ? N3B Cu1 N2B 85.1(3) . . ? N6 Cu1 N2B 119.1(2) . . ? N7 Cu1 N2B 90.9(2) . . ? N3A Cu1 N2B 65.7(3) . . ? N3B Cu1 N4A 63.5(3) . . ? N6 Cu1 N4A 88.5(3) . . ? N7 Cu1 N4A 117.8(3) . . ? N3A Cu1 N4A 83.9(4) . . ? N2B Cu1 N4A 144.1(3) . . ? N3B Cu1 N4B 85.8(3) . . ? N6 Cu1 N4B 114.4(2) . . ? N7 Cu1 N4B 91.0(2) . . ? N3A Cu1 N4B 62.8(3) . . ? N2B Cu1 N4B 125.9(3) . . ? N4A Cu1 N4B 40.6(3) . . ? N3B Cu1 N2A 62.3(3) . . ? N6 Cu1 N2A 95.1(2) . . ? N7 Cu1 N2A 117.8(2) . . ? N3A Cu1 N2A 84.0(3) . . ? N2B Cu1 N2A 38.5(3) . . ? N4A Cu1 N2A 124.0(3) . . ? N4B Cu1 N2A 142.4(3) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 24.27 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.610 _refine_diff_density_min -0.491 _refine_diff_density_rms 0.069