data_complex_dehydrated _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H34 Cu2 N6 O8' _chemical_formula_weight 853.83 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 Orthorhombic _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, -y, z' _cell_length_a 13.732(5) _cell_length_b 13.721(5) _cell_length_c 20.397(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3843(2) _cell_formula_units_Z 4 _cell_measurement_temperature 373(2) _cell_measurement_reflns_used 'all' _cell_measurement_theta_min 3.13 _cell_measurement_theta_max 27.50 _exptl_crystal_description 'Prism' _exptl_crystal_colour 'deep blue' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.476 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1752 _exptl_absorpt_coefficient_mu 1.168 _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.6385 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'REQABA' _exptl_special_details ; ? ; _diffrn_ambient_temperature 373(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23931 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0425 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.13 _diffrn_reflns_theta_max 27.50 _reflns_number_total 23931 _reflns_number_gt 15544 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku/MSC Mercury CCD' _computing_cell_refinement 'Rigaku/MSC Mercury CCD' _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for windows (Farrugia, 1997)' _computing_publication_material 'Platon99 (Spek, 1999)' _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^)+(0.0845P)^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 constr _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 0.502(9) _refine_ls_number_reflns 23931 _refine_ls_number_parameters 506 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0917 _refine_ls_R_factor_gt 0.0559 _refine_ls_wR_factor_ref 0.1647 _refine_ls_wR_factor_gt 0.1466 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.99407(3) 1.37523(3) 0.73170(3) 0.07788(15) Uani 1 1 d . . . Cu2 Cu 0.57390(3) 0.86587(3) 1.03767(2) 0.07484(14) Uani 1 1 d . . . O1 O 1.13057(19) 1.3359(2) 0.71838(16) 0.0968(9) Uani 1 1 d . . . O2 O 1.27501(19) 1.3933(2) 0.69493(18) 0.1136(11) Uani 1 1 d . . . O3 O 1.36257(16) 1.5851(3) 0.75282(15) 0.0982(9) Uani 1 1 d . . . O4 O 1.34946(19) 1.6210(2) 0.64711(13) 0.0869(8) Uani 1 1 d . . . O5 O 0.70766(16) 0.8236(2) 1.05898(13) 0.0877(8) Uani 1 1 d . . . O6 O 0.85710(19) 0.88231(19) 1.07505(18) 0.1052(11) Uani 1 1 d . . . O7 O 0.92026(18) 1.1089(3) 1.13548(15) 0.1045(10) Uani 1 1 d . . . O8 O 0.93522(15) 1.0911(2) 1.02937(13) 0.0780(8) Uani 1 1 d . . . N1 N 1.04860(17) 1.5059(2) 0.72129(15) 0.0735(9) Uani 1 1 d . . . N2 N 0.6285(2) 0.9985(2) 1.05451(14) 0.0706(8) Uani 1 1 d . . . N3 N 0.9606(2) 1.2382(3) 0.74731(18) 0.0886(10) Uani 1 1 d . . . N4 N 0.6121(3) 0.8744(3) 0.92847(18) 0.0916(11) Uani 1 1 d . . . N5 N 0.5294(2) 0.7257(2) 1.03446(17) 0.0766(8) Uani 1 1 d . . . N6 N 0.7099(4) 0.3198(9) 0.8912(3) 0.199(4) Uani 1 1 d . . . C1 C 1.0066(3) 1.5957(3) 0.71933(19) 0.0817(11) Uani 1 1 d . . . H1 H 0.9392 1.5987 0.7236 0.098 Uiso 1 1 calc R . . C2 C 1.0527(3) 1.6772(3) 0.7119(2) 0.0949(13) Uani 1 1 d . . . H2 H 1.0198 1.7364 0.7106 0.114 Uiso 1 1 calc R . . C3 C 1.1567(3) 1.6725(4) 0.70585(19) 0.0915(12) Uani 1 1 d . . . H3 H 1.1923 1.7297 0.7010 0.110 Uiso 1 1 calc R . . C4 C 1.1987(2) 1.5948(3) 0.70694(17) 0.0585(8) Uani 1 1 d . . . C5 C 1.1472(3) 1.5058(3) 0.7124(2) 0.0753(10) Uani 1 1 d . . . C6 C 1.1878(3) 1.4057(4) 0.7090(3) 0.1075(17) Uani 1 1 d . . . C7 C 1.3122(2) 1.5949(2) 0.6971(2) 0.0741(11) Uani 1 1 d . . . C8 C 0.5802(3) 1.0862(4) 1.0551(2) 0.0912(14) Uani 1 1 d . . . H8 H 0.5131 1.0868 1.0490 0.109 Uiso 1 1 calc R . . C9 C 0.6273(3) 1.1713(3) 1.0643(2) 0.0814(11) Uani 1 1 d . . . H9 H 0.5940 1.2303 1.0637 0.098 Uiso 1 1 calc R . . C10 C 0.7282(2) 1.1680(3) 1.0747(2) 0.0849(11) Uani 1 1 d . . . H10 H 0.7609 1.2255 1.0845 0.102 Uiso 1 1 calc R . . C11 C 0.7826(3) 1.0796(3) 1.0709(2) 0.0858(12) Uani 1 1 d . . . C12 C 0.7282(2) 0.9942(4) 1.06352(18) 0.0946(15) Uani 1 1 d . . . C13 C 0.8878(3) 1.0925(3) 1.0791(2) 0.0848(11) Uani 1 1 d . . . C14 C 0.7693(3) 0.8956(3) 1.06732(18) 0.0765(11) Uani 1 1 d . . . C15 C 0.9957(2) 1.1678(3) 0.7127(2) 0.0734(11) Uani 1 1 d . . . H15 H 1.0382 1.1849 0.6791 0.088 Uiso 1 1 calc R . . C16 C 0.9772(3) 1.0726(3) 0.7202(2) 0.0879(12) Uani 1 1 d . . . H16 H 0.9966 1.0286 0.6880 0.105 Uiso 1 1 calc R . . C17 C 0.9280(3) 1.0384(3) 0.7772(3) 0.0981(14) Uani 1 1 d . . . C18 C 0.8930(3) 1.1100(4) 0.8127(2) 0.0973(13) Uani 1 1 d . . . H18 H 0.8573 1.0935 0.8498 0.117 Uiso 1 1 calc R . . C19 C 0.9048(3) 1.2074(4) 0.7993(2) 0.0967(13) Uani 1 1 d . . . H19 H 0.8746 1.2533 0.8260 0.116 Uiso 1 1 calc R . . C20 C 0.9184(3) 0.9298(4) 0.7907(2) 0.1110(15) Uani 1 1 d . . . H20A H 0.8901 0.9210 0.8339 0.133 Uiso 1 1 calc R . . H20B H 0.9829 0.9011 0.7914 0.133 Uiso 1 1 calc R . . C21 C 0.8555(2) 0.8746(3) 0.7402(2) 0.0976(15) Uani 1 1 d . . . H21A H 0.8839 0.8841 0.6971 0.117 Uiso 1 1 calc R . . H21B H 0.8588 0.8055 0.7500 0.117 Uiso 1 1 calc R . . C22 C 0.7489(3) 0.9044(4) 0.7373(2) 0.1244(18) Uani 1 1 d . . . H22A H 0.7442 0.9720 0.7236 0.149 Uiso 1 1 calc R . . H22B H 0.7154 0.8648 0.7050 0.149 Uiso 1 1 calc R . . C23 C 0.7000(3) 0.8922(3) 0.8035(2) 0.0776(10) Uani 1 1 d . . . C24 C 0.6588(3) 0.9715(4) 0.8382(2) 0.1098(15) Uani 1 1 d . . . H24 H 0.6610 1.0338 0.8203 0.132 Uiso 1 1 calc R . . C25 C 0.6144(3) 0.9565(4) 0.8995(2) 0.1025(14) Uani 1 1 d . . . H25 H 0.5851 1.0095 0.9200 0.123 Uiso 1 1 calc R . . C26 C 0.6497(4) 0.7949(4) 0.9012(2) 0.1160(16) Uani 1 1 d . . . H26 H 0.6463 0.7348 0.9222 0.139 Uiso 1 1 calc R . . C27 C 0.6978(3) 0.8051(4) 0.8359(2) 0.0944(13) Uani 1 1 d . . . H27 H 0.7269 0.7509 0.8168 0.113 Uiso 1 1 calc R . . C28 C 0.5806(3) 0.6558(4) 1.05746(17) 0.0885(15) Uani 1 1 d . . . H28 H 0.6393 0.6734 1.0769 0.106 Uiso 1 1 calc R . . C29 C 0.5578(4) 0.5501(3) 1.0569(2) 0.1032(16) Uani 1 1 d . . . H29 H 0.6004 0.5028 1.0724 0.124 Uiso 1 1 calc R . . C30 C 0.4643(3) 0.5281(3) 1.0303(2) 0.0875(12) Uani 1 1 d . . . C31 C 0.4083(3) 0.6073(3) 1.0074(2) 0.0953(13) Uani 1 1 d . . . H31 H 0.3459 0.5956 0.9915 0.114 Uiso 1 1 calc R . . C32 C 0.4440(3) 0.7033(4) 1.0078(2) 0.1000(15) Uani 1 1 d . . . H32 H 0.4068 0.7525 0.9889 0.120 Uiso 1 1 calc R . . C33 C 0.4284(4) 0.4288(4) 1.0284(4) 0.1409(19) Uani 1 1 d . . . H33A H 0.3910 0.4193 1.0682 0.169 Uiso 1 1 calc R . . H33B H 0.4850 0.3868 1.0317 0.169 Uiso 1 1 calc R . . C34 C 0.3688(5) 0.3904(4) 0.9743(4) 0.164(3) Uani 1 1 d . . . H34A H 0.3085 0.4272 0.9725 0.197 Uiso 1 1 calc R . . H34B H 0.3522 0.3232 0.9841 0.197 Uiso 1 1 calc R . . C35 C 0.4160(4) 0.3941(5) 0.9083(4) 0.162(3) Uani 1 1 d . . . H35A H 0.4068 0.4593 0.8910 0.194 Uiso 1 1 calc R . . H35B H 0.3806 0.3499 0.8798 0.194 Uiso 1 1 calc R . . C36 C 0.5250(6) 0.3692(4) 0.9025(3) 0.1125(19) Uani 1 1 d . . . C37 C 0.5907(5) 0.4358(5) 0.8866(3) 0.140(2) Uani 1 1 d . . . H37 H 0.5728 0.5002 0.8792 0.168 Uiso 1 1 calc R . . C38 C 0.6901(9) 0.4057(7) 0.8813(5) 0.218(6) Uani 1 1 d . . . H38 H 0.7385 0.4502 0.8705 0.261 Uiso 1 1 calc R . . C39 C 0.6516(7) 0.2524(5) 0.9021(4) 0.161(3) Uani 1 1 d . . . H39 H 0.6725 0.1882 0.9056 0.193 Uiso 1 1 calc R . . C40 C 0.5463(6) 0.2788(6) 0.9093(3) 0.153(2) Uani 1 1 d . . . H40 H 0.4989 0.2322 0.9183 0.184 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0329(2) 0.0965(3) 0.1042(4) 0.0011(3) 0.0011(2) 0.00080(19) Cu2 0.0339(2) 0.0952(3) 0.0954(3) 0.0008(3) -0.0014(2) 0.00146(19) O1 0.0546(15) 0.0793(16) 0.156(3) 0.0240(19) 0.0192(16) 0.0078(14) O2 0.0287(14) 0.114(2) 0.198(4) -0.020(2) 0.0157(16) -0.0158(14) O3 0.0212(11) 0.143(3) 0.130(2) -0.0230(19) 0.0023(12) -0.0147(14) O4 0.0508(14) 0.132(3) 0.0776(16) 0.0139(15) 0.0276(13) 0.0112(14) O5 0.0324(12) 0.121(2) 0.110(2) 0.0063(16) -0.0057(12) 0.0147(14) O6 0.0267(13) 0.094(2) 0.195(3) 0.0118(17) -0.0053(15) -0.0058(12) O7 0.0410(14) 0.183(3) 0.089(2) 0.0173(19) 0.0009(13) -0.0110(16) O8 0.0460(13) 0.1197(19) 0.0682(16) 0.0504(17) 0.0055(11) -0.0183(13) N1 0.0274(12) 0.0811(19) 0.112(2) 0.0228(17) -0.0026(13) 0.0105(13) N2 0.0610(18) 0.0669(18) 0.084(2) -0.0144(13) -0.0075(13) -0.0240(15) N3 0.058(2) 0.090(2) 0.118(3) -0.002(2) 0.0113(18) -0.0090(18) N4 0.062(2) 0.124(3) 0.089(2) -0.006(2) -0.0067(17) 0.012(2) N5 0.0464(16) 0.096(2) 0.0876(19) -0.0013(19) 0.0106(15) -0.0053(16) N6 0.099(4) 0.391(13) 0.108(4) -0.055(7) 0.018(3) -0.061(6) C1 0.054(2) 0.122(3) 0.070(3) -0.007(2) 0.0040(17) 0.000(2) C2 0.043(2) 0.094(3) 0.147(4) 0.001(3) -0.004(2) 0.017(2) C3 0.081(3) 0.111(3) 0.083(3) 0.018(2) -0.002(2) -0.023(3) C4 0.0407(17) 0.062(2) 0.073(2) 0.0055(16) -0.0066(14) 0.0171(16) C5 0.058(2) 0.066(2) 0.102(3) -0.0019(18) 0.0026(18) 0.0075(19) C6 0.038(2) 0.120(4) 0.164(5) -0.063(3) -0.012(2) -0.022(2) C7 0.0414(19) 0.0301(16) 0.151(4) -0.0111(19) -0.009(2) -0.0076(14) C8 0.0383(19) 0.132(4) 0.104(4) -0.014(3) -0.0063(18) 0.006(2) C9 0.047(2) 0.099(3) 0.098(3) 0.000(2) -0.0100(18) -0.003(2) C10 0.0281(17) 0.105(3) 0.122(3) -0.004(2) -0.0041(17) 0.0003(19) C11 0.046(2) 0.101(3) 0.111(3) -0.022(2) -0.0051(18) -0.022(2) C12 0.0274(17) 0.184(5) 0.073(2) 0.000(2) 0.0002(14) 0.031(2) C13 0.082(3) 0.083(3) 0.090(3) 0.005(2) -0.004(2) -0.015(2) C14 0.0396(19) 0.113(3) 0.077(2) -0.030(2) -0.0198(15) 0.021(2) C15 0.0395(18) 0.060(2) 0.120(3) 0.012(2) -0.0003(17) -0.0143(16) C16 0.056(2) 0.106(3) 0.103(3) -0.039(3) -0.007(2) -0.003(2) C17 0.054(2) 0.092(3) 0.148(4) 0.026(3) -0.002(2) 0.037(2) C18 0.063(3) 0.121(4) 0.109(3) 0.023(3) 0.028(2) 0.025(3) C19 0.053(2) 0.142(4) 0.095(3) 0.003(3) 0.017(2) 0.006(3) C20 0.107(4) 0.130(4) 0.096(3) -0.002(3) 0.010(3) 0.002(3) C21 0.041(2) 0.124(4) 0.127(4) -0.048(3) 0.029(2) -0.031(2) C22 0.056(2) 0.234(6) 0.084(3) -0.001(3) 0.005(2) -0.016(3) C23 0.056(2) 0.056(2) 0.121(3) -0.008(2) -0.008(2) 0.0026(17) C24 0.080(3) 0.165(5) 0.084(3) 0.026(3) 0.002(2) 0.003(3) C25 0.089(3) 0.115(4) 0.103(3) 0.025(3) 0.012(3) 0.007(3) C26 0.134(4) 0.117(4) 0.097(3) -0.016(3) 0.022(3) -0.029(3) C27 0.057(2) 0.140(4) 0.086(3) -0.031(3) 0.0052(19) 0.016(2) C28 0.056(2) 0.156(4) 0.054(2) -0.042(2) -0.0089(15) 0.034(3) C29 0.135(5) 0.070(3) 0.105(4) 0.011(2) 0.018(3) 0.003(3) C30 0.079(3) 0.085(3) 0.098(3) -0.046(2) 0.004(2) -0.017(2) C31 0.062(3) 0.098(3) 0.126(4) -0.012(3) -0.001(2) -0.016(2) C32 0.066(3) 0.107(4) 0.127(4) 0.024(3) 0.019(2) 0.040(3) C33 0.123(4) 0.131(5) 0.169(6) -0.006(4) -0.003(4) -0.002(4) C34 0.164(6) 0.159(5) 0.169(5) -0.086(5) 0.033(5) -0.112(5) C35 0.083(4) 0.245(9) 0.159(6) 0.033(5) -0.037(4) -0.029(4) C36 0.169(6) 0.082(4) 0.087(3) -0.014(3) -0.005(3) -0.013(4) C37 0.159(6) 0.112(5) 0.149(5) -0.019(4) 0.027(4) 0.002(5) C38 0.294(14) 0.162(8) 0.197(8) 0.062(7) 0.147(9) 0.017(8) C39 0.166(7) 0.095(4) 0.221(7) -0.075(5) -0.038(6) 0.022(4) C40 0.192(8) 0.151(7) 0.117(5) 0.004(4) 0.034(5) -0.046(6) _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 O3 1.935(2) 4_485 ? Cu1 N1 1.955(3) . ? Cu1 N3 1.961(3) . ? Cu1 O1 1.969(3) . ? Cu2 O5 1.975(2) . ? Cu2 N2 1.998(3) . ? Cu2 O8 2.001(2) 4_475 ? Cu2 N5 2.019(3) . ? Cu2 N4 2.291(4) . ? O1 C6 1.254(5) . ? O2 C6 1.243(5) . ? O3 C7 1.336(5) . ? O3 Cu1 1.935(2) 4_585 ? O4 C7 1.196(5) . ? O5 C14 1.312(4) . ? O6 C14 1.229(4) . ? O7 C13 1.253(5) . ? O8 C13 1.205(5) . ? O8 Cu2 2.001(2) 4_575 ? N1 C1 1.360(4) . ? N1 C5 1.366(4) . ? N2 C8 1.374(5) . ? N2 C12 1.382(4) . ? N3 C15 1.290(5) . ? N3 C19 1.375(5) . ? N4 C25 1.273(5) . ? N4 C26 1.329(6) . ? N5 C28 1.278(5) . ? N5 C32 1.330(5) . ? N6 C38 1.227(12) . ? N6 C39 1.243(8) . ? C1 C2 1.294(5) . ? C1 H1 0.9300 . ? C2 C3 1.434(5) . ? C2 H2 0.9300 . ? C3 C4 1.212(5) . ? C3 H3 0.9300 . ? C4 C5 1.415(5) . ? C4 C7 1.572(4) . ? C5 C6 1.484(5) . ? C8 C9 1.348(6) . ? C8 H8 0.9300 . ? C9 C10 1.402(5) . ? C9 H9 0.9300 . ? C10 C11 1.426(6) . ? C10 H10 0.9300 . ? C11 C12 1.397(6) . ? C11 C13 1.466(6) . ? C12 C14 1.468(6) . ? C15 C16 1.340(6) . ? C15 H15 0.9300 . ? C16 C17 1.425(6) . ? C16 H16 0.9300 . ? C17 C18 1.310(6) . ? C17 C20 1.522(6) . ? C18 C19 1.374(6) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 C21 1.543(6) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 C22 1.521(5) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.518(6) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C27 1.366(6) . ? C23 C24 1.415(6) . ? C24 C25 1.406(6) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C27 1.494(6) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C28 C29 1.484(6) . ? C28 H28 0.9300 . ? C29 C30 1.427(6) . ? C29 H29 0.9300 . ? C30 C31 1.411(6) . ? C30 C33 1.448(6) . ? C31 C32 1.406(6) . ? C31 H31 0.9300 . ? C32 H32 0.9300 . ? C33 C34 1.471(8) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 C35 1.495(9) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C36 1.540(8) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 C40 1.283(8) . ? C36 C37 1.324(8) . ? C37 C38 1.429(11) . ? C37 H37 0.9300 . ? C38 H38 0.9300 . ? C39 C40 1.498(9) . ? C39 H39 0.9300 . ? C40 H40 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Cu1 N1 97.09(13) 4_485 . ? O3 Cu1 N3 90.86(14) 4_485 . ? N1 Cu1 N3 170.62(12) . . ? O3 Cu1 O1 175.01(14) 4_485 . ? N1 Cu1 O1 82.64(11) . . ? N3 Cu1 O1 89.00(13) . . ? O5 Cu2 N2 83.14(13) . . ? O5 Cu2 O8 172.13(11) . 4_475 ? N2 Cu2 O8 95.93(12) . 4_475 ? O5 Cu2 N5 90.50(13) . . ? N2 Cu2 N5 170.66(13) . . ? O8 Cu2 N5 89.43(12) 4_475 . ? O5 Cu2 N4 90.92(12) . . ? N2 Cu2 N4 91.99(13) . . ? O8 Cu2 N4 96.93(12) 4_475 . ? N5 Cu2 N4 94.95(14) . . ? C6 O1 Cu1 114.1(3) . . ? C7 O3 Cu1 105.4(2) . 4_585 ? C14 O5 Cu2 114.0(2) . . ? C13 O8 Cu2 116.0(3) . 4_575 ? C1 N1 C5 114.7(3) . . ? C1 N1 Cu1 132.1(2) . . ? C5 N1 Cu1 113.1(2) . . ? C8 N2 C12 120.9(4) . . ? C8 N2 Cu2 128.2(3) . . ? C12 N2 Cu2 110.9(3) . . ? C15 N3 C19 113.6(4) . . ? C15 N3 Cu1 122.8(3) . . ? C19 N3 Cu1 123.4(3) . . ? C25 N4 C26 121.5(5) . . ? C25 N4 Cu2 120.1(3) . . ? C26 N4 Cu2 117.0(3) . . ? C28 N5 C32 117.5(4) . . ? C28 N5 Cu2 122.4(3) . . ? C32 N5 Cu2 120.1(3) . . ? C38 N6 C39 126.9(9) . . ? C2 C1 N1 125.3(4) . . ? C2 C1 H1 117.4 . . ? N1 C1 H1 117.4 . . ? C1 C2 C3 117.3(4) . . ? C1 C2 H2 121.4 . . ? C3 C2 H2 121.4 . . ? C4 C3 C2 120.7(4) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C3 C4 C5 121.5(4) . . ? C3 C4 C7 117.9(4) . . ? C5 C4 C7 120.4(3) . . ? N1 C5 C4 120.2(3) . . ? N1 C5 C6 112.3(3) . . ? C4 C5 C6 127.4(3) . . ? O2 C6 O1 122.3(5) . . ? O2 C6 C5 119.9(4) . . ? O1 C6 C5 117.7(4) . . ? O4 C7 O3 122.3(3) . . ? O4 C7 C4 122.2(4) . . ? O3 C7 C4 113.9(3) . . ? C9 C8 N2 121.9(3) . . ? C9 C8 H8 119.1 . . ? N2 C8 H8 119.1 . . ? C8 C9 C10 117.8(4) . . ? C8 C9 H9 121.1 . . ? C10 C9 H9 121.1 . . ? C9 C10 C11 122.5(4) . . ? C9 C10 H10 118.8 . . ? C11 C10 H10 118.8 . . ? C12 C11 C10 116.0(3) . . ? C12 C11 C13 129.9(4) . . ? C10 C11 C13 114.0(4) . . ? N2 C12 C11 120.5(4) . . ? N2 C12 C14 115.3(4) . . ? C11 C12 C14 124.2(3) . . ? O8 C13 O7 125.7(4) . . ? O8 C13 C11 115.7(4) . . ? O7 C13 C11 118.5(4) . . ? O6 C14 O5 122.5(4) . . ? O6 C14 C12 121.4(4) . . ? O5 C14 C12 116.0(3) . . ? N3 C15 C16 126.7(4) . . ? N3 C15 H15 116.7 . . ? C16 C15 H15 116.7 . . ? C15 C16 C17 120.2(4) . . ? C15 C16 H16 119.9 . . ? C17 C16 H16 119.9 . . ? C18 C17 C16 112.2(4) . . ? C18 C17 C20 127.0(5) . . ? C16 C17 C20 120.7(4) . . ? C17 C18 C19 125.2(5) . . ? C17 C18 H18 117.4 . . ? C19 C18 H18 117.4 . . ? C18 C19 N3 121.2(4) . . ? C18 C19 H19 119.4 . . ? N3 C19 H19 119.4 . . ? C17 C20 C21 114.1(4) . . ? C17 C20 H20A 108.7 . . ? C21 C20 H20A 108.7 . . ? C17 C20 H20B 108.7 . . ? C21 C20 H20B 108.7 . . ? H20A C20 H20B 107.6 . . ? C22 C21 C20 115.6(3) . . ? C22 C21 H21A 108.4 . . ? C20 C21 H21A 108.4 . . ? C22 C21 H21B 108.4 . . ? C20 C21 H21B 108.4 . . ? H21A C21 H21B 107.4 . . ? C23 C22 C21 111.2(4) . . ? C23 C22 H22A 109.4 . . ? C21 C22 H22A 109.4 . . ? C23 C22 H22B 109.4 . . ? C21 C22 H22B 109.4 . . ? H22A C22 H22B 108.0 . . ? C27 C23 C24 115.0(4) . . ? C27 C23 C22 122.4(4) . . ? C24 C23 C22 122.5(4) . . ? C25 C24 C23 120.4(5) . . ? C25 C24 H24 119.8 . . ? C23 C24 H24 119.8 . . ? N4 C25 C24 123.5(5) . . ? N4 C25 H25 118.2 . . ? C24 C25 H25 118.2 . . ? N4 C26 C27 117.9(5) . . ? N4 C26 H26 121.0 . . ? C27 C26 H26 121.0 . . ? C23 C27 C26 121.5(4) . . ? C23 C27 H27 119.2 . . ? C26 C27 H27 119.2 . . ? N5 C28 C29 127.9(4) . . ? N5 C28 H28 116.0 . . ? C29 C28 H28 116.0 . . ? C30 C29 C28 113.6(4) . . ? C30 C29 H29 123.2 . . ? C28 C29 H29 123.2 . . ? C31 C30 C29 116.9(4) . . ? C31 C30 C33 122.0(4) . . ? C29 C30 C33 121.1(5) . . ? C32 C31 C30 122.0(4) . . ? C32 C31 H31 119.0 . . ? C30 C31 H31 119.0 . . ? N5 C32 C31 121.8(4) . . ? N5 C32 H32 119.1 . . ? C31 C32 H32 119.1 . . ? C30 C33 C34 123.1(6) . . ? C30 C33 H33A 106.6 . . ? C34 C33 H33A 106.6 . . ? C30 C33 H33B 106.6 . . ? C34 C33 H33B 106.6 . . ? H33A C33 H33B 106.5 . . ? C33 C34 C35 115.0(5) . . ? C33 C34 H34A 108.5 . . ? C35 C34 H34A 108.5 . . ? C33 C34 H34B 108.5 . . ? C35 C34 H34B 108.5 . . ? H34A C34 H34B 107.5 . . ? C34 C35 C36 118.9(5) . . ? C34 C35 H35A 107.6 . . ? C36 C35 H35A 107.6 . . ? C34 C35 H35B 107.6 . . ? C36 C35 H35B 107.6 . . ? H35A C35 H35B 107.0 . . ? C40 C36 C37 122.6(7) . . ? C40 C36 C35 115.3(7) . . ? C37 C36 C35 121.9(6) . . ? C36 C37 C38 118.1(7) . . ? C36 C37 H37 121.0 . . ? C38 C37 H37 121.0 . . ? N6 C38 C37 118.4(9) . . ? N6 C38 H38 120.8 . . ? C37 C38 H38 120.8 . . ? N6 C39 C40 117.4(7) . . ? N6 C39 H39 121.3 . . ? C40 C39 H39 121.3 . . ? C36 C40 C39 116.3(6) . . ? C36 C40 H40 121.9 . . ? C39 C40 H40 121.9 . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.968 _refine_diff_density_min -0.329 _refine_diff_density_rms 0.066