# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Shi-Ping Yan' _publ_contact_author_email YANSP@NANKAI.EDU.CN _publ_section_title ; Synthesis, Structure, Magnetic Property and DNA cleavage of Binuclear Cu(II) Schiff base complexes ; loop_ _publ_author_name 'Shi-Ping Yan.' 'Peng Cheng.' 'Wen Gu.' 'Ying-Ying Kou.' 'Dongdong Li.' ; Dai-Zheng Liao ; 'Xin Liu.' 'Jin-Lei Tian.' # Attachment '11.cif' data_shelxl _database_code_depnum_ccdc_archive 'CCDC 673944' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H73 Cu2 N5 O8' _chemical_formula_sum 'C44 H73 Cu2 N5 O8' _chemical_formula_weight 927.15 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.972(2) _cell_length_b 14.743(4) _cell_length_c 17.732(5) _cell_angle_alpha 108.293(3) _cell_angle_beta 91.948(2) _cell_angle_gamma 90.183(3) _cell_volume 2473.5(10) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 5994 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 27.9 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.245 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 988 _exptl_absorpt_coefficient_mu 0.911 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8388 _exptl_absorpt_correction_T_max 0.8388 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21731 _diffrn_reflns_av_R_equivalents 0.0338 _diffrn_reflns_av_sigmaI/netI 0.0397 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 25.01 _reflns_number_total 8694 _reflns_number_gt 7737 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'CrystalStructure 3.7.0' _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^)+(0.0715P)^2^+2.3990P] 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 8694 _refine_ls_number_parameters 552 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0549 _refine_ls_R_factor_gt 0.0485 _refine_ls_wR_factor_ref 0.1329 _refine_ls_wR_factor_gt 0.1273 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.082 _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 0.08213(3) 0.08616(2) 0.40094(2) 0.01673(12) Uani 1 1 d . . . Cu2 Cu 0.17709(3) 0.23618(2) 0.56138(2) 0.01959(12) Uani 1 1 d . . . N1 N 0.1958(2) -0.02944(17) 0.38502(14) 0.0174(5) Uani 1 1 d . . . N2 N 0.3425(2) 0.18285(17) 0.59517(15) 0.0211(5) Uani 1 1 d . . . N3 N 0.5719(3) 0.0691(2) 0.26219(16) 0.0284(6) Uani 1 1 d . . . N4 N 0.3154(3) 0.3522(2) 0.39643(17) 0.0296(6) Uani 1 1 d . . . N5 N 0.8374(3) 0.7562(3) 0.1540(2) 0.0461(8) Uani 1 1 d . . . O1 O 0.0380(2) 0.05595(14) 0.28969(12) 0.0204(4) Uani 1 1 d . . . O2 O 0.11599(19) 0.10585(14) 0.51415(12) 0.0190(4) Uani 1 1 d . . . O3 O 0.2411(2) 0.36367(15) 0.59826(14) 0.0299(5) Uani 1 1 d . . . O4 O -0.0653(2) 0.17963(15) 0.42622(12) 0.0216(5) Uani 1 1 d . . . O5 O -0.0009(2) 0.28245(15) 0.54496(13) 0.0276(5) Uani 1 1 d . . . O6 O 0.4620(2) 0.01469(18) 0.34974(14) 0.0322(5) Uani 1 1 d . . . O7 O 0.2501(2) 0.21463(16) 0.41658(14) 0.0299(5) Uani 1 1 d . . . O8 O 0.7405(4) 0.8558(3) 0.26441(19) 0.0776(11) Uani 1 1 d . . . C1 C 0.1127(3) -0.0004(2) 0.23340(17) 0.0198(6) Uani 1 1 d . . . C2 C 0.1400(3) 0.0218(2) 0.16296(18) 0.0203(6) Uani 1 1 d . . . C3 C 0.2183(3) -0.0412(2) 0.10627(18) 0.0222(6) Uani 1 1 d . . . H3 H 0.2359 -0.0260 0.0593 0.027 Uiso 1 1 calc R . . C4 C 0.2721(3) -0.1251(2) 0.11427(18) 0.0241(7) Uani 1 1 d . . . C5 C 0.2428(3) -0.1459(2) 0.18289(18) 0.0235(7) Uani 1 1 d . . . H5 H 0.2772 -0.2026 0.1903 0.028 Uiso 1 1 calc R . . C6 C 0.1647(3) -0.0866(2) 0.24129(18) 0.0211(6) Uani 1 1 d . . . C7 C 0.0856(3) 0.1136(2) 0.14983(18) 0.0222(6) Uani 1 1 d . . . C8 C -0.0685(3) 0.1077(2) 0.1456(2) 0.0295(7) Uani 1 1 d . . . H8A H -0.1010 0.1081 0.1972 0.044 Uiso 1 1 calc R . . H8B H -0.0982 0.0485 0.1047 0.044 Uiso 1 1 calc R . . H8C H -0.1044 0.1627 0.1322 0.044 Uiso 1 1 calc R . . C9 C 0.1328(4) 0.2014(2) 0.2189(2) 0.0295(7) Uani 1 1 d . . . H9A H 0.0990 0.2595 0.2095 0.044 Uiso 1 1 calc R . . H9B H 0.2311 0.2040 0.2224 0.044 Uiso 1 1 calc R . . H9C H 0.0984 0.1969 0.2687 0.044 Uiso 1 1 calc R . . C10 C 0.1320(4) 0.1265(2) 0.0725(2) 0.0330(8) Uani 1 1 d . . . H10A H 0.0944 0.1853 0.0665 0.050 Uiso 1 1 calc R . . H10B H 0.1013 0.0718 0.0275 0.050 Uiso 1 1 calc R . . H10C H 0.2302 0.1308 0.0740 0.050 Uiso 1 1 calc R . . C11 C 0.3584(3) -0.1932(2) 0.05099(19) 0.0297(8) Uani 1 1 d . . . C12 C 0.3997(4) -0.1493(3) -0.0122(2) 0.0422(10) Uani 1 1 d . . . H12A H 0.4552 -0.1944 -0.0508 0.063 Uiso 1 1 calc R . . H12B H 0.4511 -0.0901 0.0131 0.063 Uiso 1 1 calc R . . H12C H 0.3193 -0.1350 -0.0395 0.063 Uiso 1 1 calc R . . C13 C 0.2771(4) -0.2852(3) 0.0103(2) 0.0413(9) Uani 1 1 d . . . H13A H 0.3314 -0.3293 -0.0299 0.062 Uiso 1 1 calc R . . H13B H 0.1956 -0.2697 -0.0154 0.062 Uiso 1 1 calc R . . H13C H 0.2525 -0.3152 0.0500 0.062 Uiso 1 1 calc R . . C14 C 0.4865(4) -0.2183(3) 0.0902(2) 0.0391(9) Uani 1 1 d . . . H14A H 0.4624 -0.2512 0.1281 0.059 Uiso 1 1 calc R . . H14B H 0.5371 -0.1596 0.1182 0.059 Uiso 1 1 calc R . . H14C H 0.5420 -0.2601 0.0493 0.059 Uiso 1 1 calc R . . C15 C 0.1415(3) -0.1092(2) 0.31670(18) 0.0216(6) Uani 1 1 d . . . H15A H 0.0442 -0.1177 0.3223 0.026 Uiso 1 1 calc R . . H15B H 0.1868 -0.1693 0.3153 0.026 Uiso 1 1 calc R . . C16 C 0.1975(3) -0.0525(2) 0.46045(17) 0.0186(6) Uani 1 1 d . . . H16A H 0.2739 -0.0944 0.4625 0.022 Uiso 1 1 calc R . . H16B H 0.1135 -0.0865 0.4642 0.022 Uiso 1 1 calc R . . C17 C 0.2108(3) 0.0398(2) 0.52883(17) 0.0192(6) Uani 1 1 d . . . H17 H 0.1886 0.0270 0.5792 0.023 Uiso 1 1 calc R . . C18 C 0.3509(3) 0.0848(2) 0.53848(18) 0.0207(6) Uani 1 1 d . . . H18A H 0.4154 0.0467 0.5593 0.025 Uiso 1 1 calc R . . H18B H 0.3815 0.0871 0.4866 0.025 Uiso 1 1 calc R . . C19 C 0.4624(3) 0.2422(2) 0.5967(2) 0.0270(7) Uani 1 1 d . . . H19A H 0.4726 0.2495 0.5435 0.032 Uiso 1 1 calc R . . H19B H 0.5431 0.2100 0.6093 0.032 Uiso 1 1 calc R . . C20 C 0.4516(3) 0.3395(2) 0.65773(19) 0.0248(7) Uani 1 1 d . . . C21 C 0.5525(3) 0.3740(2) 0.71576(19) 0.0236(7) Uani 1 1 d . . . H21 H 0.6275 0.3349 0.7170 0.028 Uiso 1 1 calc R . . C22 C 0.5472(3) 0.4636(2) 0.77189(18) 0.0228(7) Uani 1 1 d . . . C23 C 0.4339(3) 0.5175(2) 0.76764(18) 0.0233(7) Uani 1 1 d . . . H23 H 0.4276 0.5789 0.8060 0.028 Uiso 1 1 calc R . . C24 C 0.3295(3) 0.4872(2) 0.71080(19) 0.0240(7) Uani 1 1 d . . . C25 C 0.3376(3) 0.3951(2) 0.65400(19) 0.0225(6) Uani 1 1 d . . . C26 C 0.6552(3) 0.5021(2) 0.8381(2) 0.0278(7) Uani 1 1 d . . . C27 C 0.7786(3) 0.4384(3) 0.8268(2) 0.0344(8) Uani 1 1 d . . . H27A H 0.8459 0.4671 0.8692 0.052 Uiso 1 1 calc R . . H27B H 0.8165 0.4323 0.7751 0.052 Uiso 1 1 calc R . . H27C H 0.7524 0.3751 0.8287 0.052 Uiso 1 1 calc R . . C28 C 0.5949(4) 0.5077(3) 0.9183(2) 0.0383(9) Uani 1 1 d . . . H28A H 0.5680 0.4435 0.9177 0.057 Uiso 1 1 calc R . . H28B H 0.5163 0.5490 0.9268 0.057 Uiso 1 1 calc R . . H28C H 0.6622 0.5342 0.9613 0.057 Uiso 1 1 calc R . . C29 C 0.7022(4) 0.6024(3) 0.8407(2) 0.0444(10) Uani 1 1 d . . . H29A H 0.6264 0.6461 0.8525 0.067 Uiso 1 1 calc R . . H29B H 0.7372 0.5998 0.7890 0.067 Uiso 1 1 calc R . . H29C H 0.7731 0.6253 0.8821 0.067 Uiso 1 1 calc R . . C30 C 0.2072(3) 0.5501(2) 0.7099(2) 0.0292(7) Uani 1 1 d . . . C31 C 0.2237(5) 0.6496(3) 0.7709(3) 0.0600(13) Uani 1 1 d . . . H31A H 0.2228 0.6445 0.8246 0.090 Uiso 1 1 calc R . . H31B H 0.1498 0.6900 0.7635 0.090 Uiso 1 1 calc R . . H31C H 0.3092 0.6782 0.7635 0.090 Uiso 1 1 calc R . . C32 C 0.1886(4) 0.5655(3) 0.6283(2) 0.0370(8) Uani 1 1 d . . . H32A H 0.2729 0.5893 0.6142 0.055 Uiso 1 1 calc R . . H32B H 0.1179 0.6121 0.6306 0.055 Uiso 1 1 calc R . . H32C H 0.1633 0.5047 0.5881 0.055 Uiso 1 1 calc R . . C33 C 0.0801(4) 0.5020(3) 0.7262(2) 0.0418(9) Uani 1 1 d . . . H33A H 0.0692 0.4383 0.6869 0.063 Uiso 1 1 calc R . . H33B H 0.0021 0.5407 0.7223 0.063 Uiso 1 1 calc R . . H33C H 0.0876 0.4960 0.7796 0.063 Uiso 1 1 calc R . . C34 C -0.0857(3) 0.2458(2) 0.48994(18) 0.0195(6) Uani 1 1 d . . . C35 C -0.2253(3) 0.2862(2) 0.5017(2) 0.0264(7) Uani 1 1 d . . . H35A H -0.2450 0.3050 0.5583 0.040 Uiso 1 1 calc R . . H35B H -0.2907 0.2375 0.4713 0.040 Uiso 1 1 calc R . . H35C H -0.2307 0.3421 0.4832 0.040 Uiso 1 1 calc R . . C36 C 0.5706(4) 0.0828(3) 0.1850(2) 0.0446(10) Uani 1 1 d . . . H36A H 0.4834 0.0623 0.1577 0.067 Uiso 1 1 calc R . . H36B H 0.6416 0.0449 0.1534 0.067 Uiso 1 1 calc R . . H36C H 0.5861 0.1505 0.1914 0.067 Uiso 1 1 calc R . . C37 C 0.6938(4) 0.0955(3) 0.3114(2) 0.0412(9) Uani 1 1 d . . . H37A H 0.6764 0.0952 0.3654 0.062 Uiso 1 1 calc R . . H37B H 0.7233 0.1596 0.3130 0.062 Uiso 1 1 calc R . . H37C H 0.7641 0.0495 0.2891 0.062 Uiso 1 1 calc R . . C38 C 0.4669(3) 0.0320(3) 0.2868(2) 0.0296(7) Uani 1 1 d . . . H38 H 0.3889 0.0177 0.2526 0.035 Uiso 1 1 calc R . . C39 C 0.4511(4) 0.3197(4) 0.3781(4) 0.0692(15) Uani 1 1 d . . . H39A H 0.5121 0.3519 0.4232 0.104 Uiso 1 1 calc R . . H39B H 0.4786 0.3348 0.3308 0.104 Uiso 1 1 calc R . . H39C H 0.4544 0.2505 0.3680 0.104 Uiso 1 1 calc R . . C40 C 0.2864(5) 0.4509(3) 0.4040(2) 0.0484(10) Uani 1 1 d . . . H40A H 0.1914 0.4630 0.4152 0.073 Uiso 1 1 calc R . . H40B H 0.3061 0.4632 0.3543 0.073 Uiso 1 1 calc R . . H40C H 0.3421 0.4932 0.4476 0.073 Uiso 1 1 calc R . . C41 C 0.2278(3) 0.2959(2) 0.41438(19) 0.0272(7) Uani 1 1 d . . . H41 H 0.1402 0.3200 0.4266 0.033 Uiso 1 1 calc R . . C42 C 0.7797(8) 0.6828(7) 0.1729(5) 0.137(4) Uani 1 1 d . . . H42A H 0.7016 0.6583 0.1371 0.206 Uiso 1 1 calc R . . H42B H 0.7509 0.7057 0.2279 0.206 Uiso 1 1 calc R . . H42C H 0.8448 0.6317 0.1672 0.206 Uiso 1 1 calc R . . C43 C 0.9186(7) 0.7508(7) 0.0931(4) 0.135(4) Uani 1 1 d . . . H43A H 1.0007 0.7172 0.0996 0.202 Uiso 1 1 calc R . . H43B H 0.9417 0.8153 0.0929 0.202 Uiso 1 1 calc R . . H43C H 0.8721 0.7158 0.0427 0.202 Uiso 1 1 calc R . . C44 C 0.8110(6) 0.8472(4) 0.2077(4) 0.0760(16) Uani 1 1 d . . . H44 H 0.8485 0.9026 0.1995 0.091 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 0.01594(19) 0.0160(2) 0.0184(2) 0.00535(15) 0.00232(14) 0.00294(14) Cu2 0.0174(2) 0.0172(2) 0.0221(2) 0.00309(15) 0.00064(14) 0.00374(14) N1 0.0210(12) 0.0166(12) 0.0149(13) 0.0052(10) 0.0016(9) 0.0009(10) N2 0.0178(12) 0.0165(13) 0.0259(14) 0.0020(10) 0.0005(10) 0.0024(10) N3 0.0224(14) 0.0411(17) 0.0247(15) 0.0149(13) -0.0026(11) -0.0095(12) N4 0.0311(15) 0.0279(15) 0.0311(16) 0.0114(12) 0.0001(12) -0.0055(12) N5 0.0420(19) 0.063(2) 0.039(2) 0.0240(17) 0.0028(15) -0.0010(17) O1 0.0223(11) 0.0197(11) 0.0194(11) 0.0062(9) 0.0029(8) 0.0042(8) O2 0.0173(10) 0.0181(10) 0.0214(11) 0.0059(8) 0.0019(8) 0.0041(8) O3 0.0260(12) 0.0214(12) 0.0377(14) 0.0039(10) -0.0083(10) 0.0031(9) O4 0.0209(11) 0.0232(11) 0.0218(11) 0.0086(9) 0.0019(8) 0.0059(9) O5 0.0215(11) 0.0237(12) 0.0312(13) -0.0001(10) -0.0009(9) 0.0063(9) O6 0.0236(12) 0.0522(16) 0.0273(13) 0.0213(11) 0.0048(9) 0.0012(11) O7 0.0264(12) 0.0283(13) 0.0395(14) 0.0172(11) -0.0001(10) -0.0014(10) O8 0.071(2) 0.124(3) 0.0386(19) 0.025(2) 0.0236(17) -0.007(2) C1 0.0210(15) 0.0174(15) 0.0197(16) 0.0041(12) -0.0011(12) -0.0013(12) C2 0.0201(15) 0.0201(15) 0.0207(16) 0.0068(12) -0.0019(12) 0.0005(12) C3 0.0252(16) 0.0261(16) 0.0159(15) 0.0074(12) 0.0014(12) 0.0029(13) C4 0.0261(16) 0.0239(16) 0.0212(17) 0.0051(13) 0.0019(13) 0.0061(13) C5 0.0300(17) 0.0188(15) 0.0209(16) 0.0052(12) -0.0004(13) 0.0052(13) C6 0.0232(15) 0.0197(15) 0.0195(16) 0.0049(12) -0.0001(12) 0.0002(12) C7 0.0255(16) 0.0208(16) 0.0219(16) 0.0088(13) 0.0009(12) 0.0030(12) C8 0.0311(18) 0.0255(17) 0.0293(18) 0.0055(14) -0.0051(14) 0.0075(14) C9 0.0392(19) 0.0209(17) 0.0278(18) 0.0072(14) -0.0037(14) -0.0016(14) C10 0.051(2) 0.0244(18) 0.0286(19) 0.0151(14) 0.0028(16) 0.0094(15) C11 0.0350(18) 0.0310(18) 0.0217(17) 0.0060(14) 0.0035(14) 0.0158(15) C12 0.048(2) 0.053(2) 0.031(2) 0.0186(18) 0.0188(17) 0.0226(19) C13 0.049(2) 0.040(2) 0.027(2) -0.0009(16) 0.0080(16) 0.0151(18) C14 0.035(2) 0.051(2) 0.030(2) 0.0099(17) 0.0051(15) 0.0222(17) C15 0.0284(16) 0.0152(15) 0.0209(16) 0.0052(12) 0.0024(12) 0.0009(12) C16 0.0195(14) 0.0174(15) 0.0207(16) 0.0080(12) 0.0044(11) 0.0028(11) C17 0.0215(15) 0.0187(15) 0.0191(15) 0.0081(12) 0.0039(12) 0.0059(12) C18 0.0212(15) 0.0196(15) 0.0197(16) 0.0037(12) 0.0019(12) 0.0073(12) C19 0.0192(15) 0.0246(17) 0.0334(19) 0.0036(14) 0.0000(13) 0.0022(13) C20 0.0231(16) 0.0219(16) 0.0270(17) 0.0039(13) 0.0035(13) 0.0026(13) C21 0.0167(14) 0.0252(17) 0.0298(18) 0.0099(13) 0.0027(12) 0.0005(12) C22 0.0259(16) 0.0211(16) 0.0212(16) 0.0066(13) 0.0003(12) -0.0071(12) C23 0.0294(17) 0.0193(15) 0.0196(16) 0.0037(12) 0.0031(13) -0.0021(13) C24 0.0258(16) 0.0193(16) 0.0282(18) 0.0089(13) 0.0058(13) 0.0034(13) C25 0.0209(15) 0.0207(16) 0.0255(17) 0.0067(13) 0.0018(12) 0.0000(12) C26 0.0293(17) 0.0266(17) 0.0255(18) 0.0056(14) -0.0035(13) -0.0036(14) C27 0.0274(18) 0.040(2) 0.033(2) 0.0089(16) -0.0085(14) -0.0067(15) C28 0.045(2) 0.043(2) 0.0251(19) 0.0080(16) 0.0007(16) 0.0037(17) C29 0.050(2) 0.032(2) 0.050(2) 0.0137(18) -0.0189(19) -0.0152(18) C30 0.0281(17) 0.0234(17) 0.0333(19) 0.0047(14) 0.0013(14) 0.0061(13) C31 0.057(3) 0.037(2) 0.066(3) -0.011(2) -0.016(2) 0.023(2) C32 0.0349(19) 0.033(2) 0.052(2) 0.0253(18) 0.0023(17) 0.0056(15) C33 0.0283(19) 0.052(2) 0.054(3) 0.028(2) 0.0161(17) 0.0156(17) C34 0.0206(15) 0.0164(15) 0.0253(17) 0.0115(13) 0.0045(12) 0.0026(12) C35 0.0222(16) 0.0276(17) 0.0302(18) 0.0098(14) 0.0051(13) 0.0095(13) C36 0.039(2) 0.073(3) 0.031(2) 0.029(2) -0.0067(16) -0.019(2) C37 0.0296(19) 0.064(3) 0.034(2) 0.0221(19) -0.0073(15) -0.0139(18) C38 0.0208(16) 0.040(2) 0.0304(19) 0.0149(16) -0.0019(13) -0.0018(14) C39 0.034(2) 0.067(3) 0.121(5) 0.049(3) 0.022(3) 0.003(2) C40 0.078(3) 0.026(2) 0.043(2) 0.0138(17) 0.007(2) -0.0021(19) C41 0.0243(16) 0.0325(19) 0.0252(18) 0.0094(14) 0.0018(13) 0.0033(14) C42 0.093(5) 0.210(10) 0.175(8) 0.155(8) 0.008(5) 0.002(6) C43 0.084(5) 0.258(11) 0.067(4) 0.057(6) 0.002(4) -0.039(6) C44 0.076(4) 0.076(4) 0.074(4) 0.021(3) -0.018(3) -0.008(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O1 1.916(2) . ? Cu1 O2 1.953(2) . ? Cu1 O4 1.983(2) . ? Cu1 N1 2.000(2) . ? Cu2 O3 1.887(2) . ? Cu2 O2 1.927(2) . ? Cu2 O5 1.949(2) . ? Cu2 N2 1.983(2) . ? N1 C16 1.479(4) . ? N1 C15 1.483(4) . ? N2 C19 1.474(4) . ? N2 C18 1.484(4) . ? N3 C38 1.327(4) . ? N3 C36 1.446(4) . ? N3 C37 1.450(4) . ? N4 C41 1.316(4) . ? N4 C39 1.450(5) . ? N4 C40 1.450(5) . ? N5 C43 1.354(7) . ? N5 C42 1.360(8) . ? N5 C44 1.412(7) . ? O1 C1 1.333(4) . ? O2 C17 1.435(3) . ? O3 C25 1.328(4) . ? O4 C34 1.263(4) . ? O5 C34 1.252(4) . ? O6 C38 1.223(4) . ? O7 C41 1.232(4) . ? O8 C44 1.221(7) . ? C1 C6 1.419(4) . ? C1 C2 1.421(4) . ? C2 C3 1.398(4) . ? C2 C7 1.540(4) . ? C3 C4 1.395(4) . ? C3 H3 0.9500 . ? C4 C5 1.384(4) . ? C4 C11 1.540(4) . ? C5 C6 1.391(4) . ? C5 H5 0.9500 . ? C6 C15 1.501(4) . ? C7 C10 1.528(4) . ? C7 C9 1.536(4) . ? C7 C8 1.536(4) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.527(5) . ? C11 C13 1.535(5) . ? C11 C14 1.535(5) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.513(4) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.526(4) . ? C17 H17 1.0000 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.508(4) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.388(4) . ? C20 C25 1.416(4) . ? C21 C22 1.385(4) . ? C21 H21 0.9500 . ? C22 C23 1.397(4) . ? C22 C26 1.534(4) . ? C23 C24 1.394(5) . ? C23 H23 0.9500 . ? C24 C25 1.418(4) . ? C24 C30 1.537(4) . ? C26 C27 1.530(5) . ? C26 C29 1.536(5) . ? C26 C28 1.541(5) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C33 1.530(5) . ? C30 C31 1.530(5) . ? C30 C32 1.538(5) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C35 1.511(4) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38 0.9500 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41 0.9500 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 O2 174.22(9) . . ? O1 Cu1 O4 90.40(8) . . ? O2 Cu1 O4 90.16(8) . . ? O1 Cu1 N1 93.10(9) . . ? O2 Cu1 N1 84.90(9) . . ? O4 Cu1 N1 164.61(9) . . ? O3 Cu2 O2 174.77(10) . . ? O3 Cu2 O5 89.29(9) . . ? O2 Cu2 O5 90.72(9) . . ? O3 Cu2 N2 94.35(10) . . ? O2 Cu2 N2 86.60(9) . . ? O5 Cu2 N2 168.96(10) . . ? C16 N1 C15 112.5(2) . . ? C16 N1 Cu1 106.81(17) . . ? C15 N1 Cu1 110.15(18) . . ? C19 N2 C18 113.1(2) . . ? C19 N2 Cu2 112.42(19) . . ? C18 N2 Cu2 104.96(18) . . ? C38 N3 C36 121.6(3) . . ? C38 N3 C37 121.0(3) . . ? C36 N3 C37 117.4(3) . . ? C41 N4 C39 119.8(3) . . ? C41 N4 C40 122.0(3) . . ? C39 N4 C40 117.8(3) . . ? C43 N5 C42 127.7(7) . . ? C43 N5 C44 118.4(6) . . ? C42 N5 C44 113.8(6) . . ? C1 O1 Cu1 123.02(18) . . ? C17 O2 Cu2 111.55(17) . . ? C17 O2 Cu1 112.70(16) . . ? Cu2 O2 Cu1 107.06(10) . . ? C25 O3 Cu2 124.1(2) . . ? C34 O4 Cu1 129.38(19) . . ? C34 O5 Cu2 128.13(19) . . ? O1 C1 C6 120.5(3) . . ? O1 C1 C2 121.7(3) . . ? C6 C1 C2 117.8(3) . . ? C3 C2 C1 118.4(3) . . ? C3 C2 C7 120.9(3) . . ? C1 C2 C7 120.7(3) . . ? C4 C3 C2 124.2(3) . . ? C4 C3 H3 117.9 . . ? C2 C3 H3 117.9 . . ? C5 C4 C3 116.4(3) . . ? C5 C4 C11 120.5(3) . . ? C3 C4 C11 123.2(3) . . ? C4 C5 C6 122.3(3) . . ? C4 C5 H5 118.9 . . ? C6 C5 H5 118.9 . . ? C5 C6 C1 120.9(3) . . ? C5 C6 C15 120.5(3) . . ? C1 C6 C15 118.5(3) . . ? C10 C7 C9 108.1(3) . . ? C10 C7 C8 108.1(3) . . ? C9 C7 C8 109.6(3) . . ? C10 C7 C2 112.4(3) . . ? C9 C7 C2 110.1(2) . . ? C8 C7 C2 108.5(3) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C13 108.7(3) . . ? C12 C11 C14 108.1(3) . . ? C13 C11 C14 109.1(3) . . ? C12 C11 C4 112.1(3) . . ? C13 C11 C4 108.8(3) . . ? C14 C11 C4 110.1(3) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N1 C15 C6 108.9(2) . . ? N1 C15 H15A 109.9 . . ? C6 C15 H15A 109.9 . . ? N1 C15 H15B 109.9 . . ? C6 C15 H15B 109.9 . . ? H15A C15 H15B 108.3 . . ? N1 C16 C17 108.6(2) . . ? N1 C16 H16A 110.0 . . ? C17 C16 H16A 110.0 . . ? N1 C16 H16B 110.0 . . ? C17 C16 H16B 110.0 . . ? H16A C16 H16B 108.4 . . ? O2 C17 C16 107.9(2) . . ? O2 C17 C18 108.7(2) . . ? C16 C17 C18 113.1(2) . . ? O2 C17 H17 109.0 . . ? C16 C17 H17 109.0 . . ? C18 C17 H17 109.0 . . ? N2 C18 C17 107.3(2) . . ? N2 C18 H18A 110.3 . . ? C17 C18 H18A 110.3 . . ? N2 C18 H18B 110.3 . . ? C17 C18 H18B 110.3 . . ? H18A C18 H18B 108.5 . . ? N2 C19 C20 111.0(3) . . ? N2 C19 H19A 109.4 . . ? C20 C19 H19A 109.4 . . ? N2 C19 H19B 109.4 . . ? C20 C19 H19B 109.4 . . ? H19A C19 H19B 108.0 . . ? C21 C20 C25 120.9(3) . . ? C21 C20 C19 120.5(3) . . ? C25 C20 C19 118.7(3) . . ? C22 C21 C20 122.1(3) . . ? C22 C21 H21 119.0 . . ? C20 C21 H21 119.0 . . ? C21 C22 C23 116.4(3) . . ? C21 C22 C26 123.0(3) . . ? C23 C22 C26 120.5(3) . . ? C24 C23 C22 124.3(3) . . ? C24 C23 H23 117.8 . . ? C22 C23 H23 117.8 . . ? C23 C24 C25 118.0(3) . . ? C23 C24 C30 121.6(3) . . ? C25 C24 C30 120.4(3) . . ? O3 C25 C20 121.6(3) . . ? O3 C25 C24 120.1(3) . . ? C20 C25 C24 118.3(3) . . ? C27 C26 C22 112.5(3) . . ? C27 C26 C29 107.8(3) . . ? C22 C26 C29 110.3(3) . . ? C27 C26 C28 108.4(3) . . ? C22 C26 C28 108.7(3) . . ? C29 C26 C28 109.1(3) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C26 C29 H29A 109.5 . . ? C26 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C26 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C33 C30 C31 109.5(3) . . ? C33 C30 C24 110.1(3) . . ? C31 C30 C24 112.1(3) . . ? C33 C30 C32 108.5(3) . . ? C31 C30 C32 106.2(3) . . ? C24 C30 C32 110.3(3) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C30 C33 H33A 109.5 . . ? C30 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C30 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? O5 C34 O4 126.5(3) . . ? O5 C34 C35 116.0(3) . . ? O4 C34 C35 117.6(3) . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N3 C36 H36A 109.5 . . ? N3 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? N3 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N3 C37 H37A 109.5 . . ? N3 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? N3 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? O6 C38 N3 125.5(3) . . ? O6 C38 H38 117.2 . . ? N3 C38 H38 117.2 . . ? N4 C39 H39A 109.5 . . ? N4 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? N4 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? N4 C40 H40A 109.5 . . ? N4 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? N4 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? O7 C41 N4 125.3(3) . . ? O7 C41 H41 117.3 . . ? N4 C41 H41 117.3 . . ? N5 C42 H42A 109.5 . . ? N5 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? N5 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? N5 C43 H43A 109.5 . . ? N5 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? N5 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? O8 C44 N5 121.0(5) . . ? O8 C44 H44 119.5 . . ? N5 C44 H44 119.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Cu1 N1 C16 -154.87(18) . . . . ? O2 Cu1 N1 C16 19.70(18) . . . . ? O4 Cu1 N1 C16 -52.0(4) . . . . ? O1 Cu1 N1 C15 -32.36(19) . . . . ? O2 Cu1 N1 C15 142.21(19) . . . . ? O4 Cu1 N1 C15 70.5(4) . . . . ? O3 Cu2 N2 C19 -27.5(2) . . . . ? O2 Cu2 N2 C19 147.4(2) . . . . ? O5 Cu2 N2 C19 -136.4(5) . . . . ? O3 Cu2 N2 C18 -150.80(19) . . . . ? O2 Cu2 N2 C18 24.05(18) . . . . ? O5 Cu2 N2 C18 100.3(5) . . . . ? O2 Cu1 O1 C1 -91.7(8) . . . . ? O4 Cu1 O1 C1 172.7(2) . . . . ? N1 Cu1 O1 C1 -22.3(2) . . . . ? O3 Cu2 O2 C17 103.0(9) . . . . ? O5 Cu2 O2 C17 -166.83(18) . . . . ? N2 Cu2 O2 C17 2.45(18) . . . . ? O3 Cu2 O2 Cu1 -20.7(10) . . . . ? O5 Cu2 O2 Cu1 69.45(10) . . . . ? N2 Cu2 O2 Cu1 -121.27(11) . . . . ? O1 Cu1 O2 C17 76.3(8) . . . . ? O4 Cu1 O2 C17 171.87(18) . . . . ? N1 Cu1 O2 C17 6.47(18) . . . . ? O1 Cu1 O2 Cu2 -160.7(8) . . . . ? O4 Cu1 O2 Cu2 -65.12(10) . . . . ? N1 Cu1 O2 Cu2 129.47(11) . . . . ? O2 Cu2 O3 C25 -122.8(9) . . . . ? O5 Cu2 O3 C25 147.0(2) . . . . ? N2 Cu2 O3 C25 -22.5(3) . . . . ? O1 Cu1 O4 C34 -163.9(2) . . . . ? O2 Cu1 O4 C34 21.9(2) . . . . ? N1 Cu1 O4 C34 92.9(4) . . . . ? O3 Cu2 O5 C34 142.7(3) . . . . ? O2 Cu2 O5 C34 -32.1(3) . . . . ? N2 Cu2 O5 C34 -107.9(5) . . . . ? Cu1 O1 C1 C6 43.7(4) . . . . ? Cu1 O1 C1 C2 -138.1(2) . . . . ? O1 C1 C2 C3 -179.4(3) . . . . ? C6 C1 C2 C3 -1.2(4) . . . . ? O1 C1 C2 C7 1.1(4) . . . . ? C6 C1 C2 C7 179.3(3) . . . . ? C1 C2 C3 C4 -0.1(5) . . . . ? C7 C2 C3 C4 179.4(3) . . . . ? C2 C3 C4 C5 0.9(5) . . . . ? C2 C3 C4 C11 -179.8(3) . . . . ? C3 C4 C5 C6 -0.3(5) . . . . ? C11 C4 C5 C6 -179.7(3) . . . . ? C4 C5 C6 C1 -1.0(5) . . . . ? C4 C5 C6 C15 -176.8(3) . . . . ? O1 C1 C6 C5 180.0(3) . . . . ? C2 C1 C6 C5 1.7(4) . . . . ? O1 C1 C6 C15 -4.2(4) . . . . ? C2 C1 C6 C15 177.6(3) . . . . ? C3 C2 C7 C10 -2.4(4) . . . . ? C1 C2 C7 C10 177.1(3) . . . . ? C3 C2 C7 C9 -122.9(3) . . . . ? C1 C2 C7 C9 56.6(4) . . . . ? C3 C2 C7 C8 117.1(3) . . . . ? C1 C2 C7 C8 -63.4(4) . . . . ? C5 C4 C11 C12 -169.8(3) . . . . ? C3 C4 C11 C12 11.0(5) . . . . ? C5 C4 C11 C13 70.1(4) . . . . ? C3 C4 C11 C13 -109.2(4) . . . . ? C5 C4 C11 C14 -49.4(4) . . . . ? C3 C4 C11 C14 131.3(3) . . . . ? C16 N1 C15 C6 -170.6(2) . . . . ? Cu1 N1 C15 C6 70.4(3) . . . . ? C5 C6 C15 N1 119.2(3) . . . . ? C1 C6 C15 N1 -56.7(4) . . . . ? C15 N1 C16 C17 -162.1(2) . . . . ? Cu1 N1 C16 C17 -41.1(2) . . . . ? Cu2 O2 C17 C16 -151.09(18) . . . . ? Cu1 O2 C17 C16 -30.6(3) . . . . ? Cu2 O2 C17 C18 -28.1(3) . . . . ? Cu1 O2 C17 C18 92.3(2) . . . . ? N1 C16 C17 O2 47.3(3) . . . . ? N1 C16 C17 C18 -72.9(3) . . . . ? C19 N2 C18 C17 -167.2(2) . . . . ? Cu2 N2 C18 C17 -44.3(3) . . . . ? O2 C17 C18 N2 48.5(3) . . . . ? C16 C17 C18 N2 168.3(2) . . . . ? C18 N2 C19 C20 -177.4(3) . . . . ? Cu2 N2 C19 C20 63.9(3) . . . . ? N2 C19 C20 C21 126.1(3) . . . . ? N2 C19 C20 C25 -54.7(4) . . . . ? C25 C20 C21 C22 -0.4(5) . . . . ? C19 C20 C21 C22 178.9(3) . . . . ? C20 C21 C22 C23 0.6(5) . . . . ? C20 C21 C22 C26 178.1(3) . . . . ? C21 C22 C23 C24 -0.8(5) . . . . ? C26 C22 C23 C24 -178.4(3) . . . . ? C22 C23 C24 C25 0.8(5) . . . . ? C22 C23 C24 C30 179.6(3) . . . . ? Cu2 O3 C25 C20 39.2(4) . . . . ? Cu2 O3 C25 C24 -142.0(2) . . . . ? C21 C20 C25 O3 179.1(3) . . . . ? C19 C20 C25 O3 -0.1(5) . . . . ? C21 C20 C25 C24 0.3(5) . . . . ? C19 C20 C25 C24 -178.9(3) . . . . ? C23 C24 C25 O3 -179.3(3) . . . . ? C30 C24 C25 O3 1.8(5) . . . . ? C23 C24 C25 C20 -0.5(4) . . . . ? C30 C24 C25 C20 -179.4(3) . . . . ? C21 C22 C26 C27 9.5(4) . . . . ? C23 C22 C26 C27 -173.1(3) . . . . ? C21 C22 C26 C29 129.9(3) . . . . ? C23 C22 C26 C29 -52.7(4) . . . . ? C21 C22 C26 C28 -110.5(3) . . . . ? C23 C22 C26 C28 66.9(4) . . . . ? C23 C24 C30 C33 -115.8(3) . . . . ? C25 C24 C30 C33 63.1(4) . . . . ? C23 C24 C30 C31 6.4(5) . . . . ? C25 C24 C30 C31 -174.8(3) . . . . ? C23 C24 C30 C32 124.5(3) . . . . ? C25 C24 C30 C32 -56.6(4) . . . . ? Cu2 O5 C34 O4 -12.7(5) . . . . ? Cu2 O5 C34 C35 167.8(2) . . . . ? Cu1 O4 C34 O5 18.9(4) . . . . ? Cu1 O4 C34 C35 -161.5(2) . . . . ? C36 N3 C38 O6 177.0(4) . . . . ? C37 N3 C38 O6 -1.7(6) . . . . ? C39 N4 C41 O7 -0.7(6) . . . . ? C40 N4 C41 O7 -172.7(3) . . . . ? C43 N5 C44 O8 -178.6(5) . . . . ? C42 N5 C44 O8 -0.9(7) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.364 _refine_diff_density_min -0.746 _refine_diff_density_rms 0.075 # Attachment '31.cif' data_r80124a _database_code_depnum_ccdc_archive 'CCDC 680009' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C51 H64 Cu2 N7 O11 P' _chemical_formula_sum 'C51 H64 Cu2 N7 O11 P' _chemical_formula_weight 1109.14 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' P P 0.1023 0.0942 '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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.718(2) _cell_length_b 15.912(3) _cell_length_c 17.567(4) _cell_angle_alpha 102.90(3) _cell_angle_beta 107.26(3) _cell_angle_gamma 92.94(3) _cell_volume 2766.5(10) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 7341 _cell_measurement_theta_min 1.579 _cell_measurement_theta_max 27.964 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.331 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1160 _exptl_absorpt_coefficient_mu 0.860 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.9039 _exptl_absorpt_correction_T_max 0.9344 _exptl_absorpt_process_details crystalclear _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type 'rigaku saturn' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16379 _diffrn_reflns_av_R_equivalents 0.0968 _diffrn_reflns_av_sigmaI/netI 0.1587 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 25.02 _reflns_number_total 9614 _reflns_number_gt 6124 _reflns_threshold_expression >2sigma(I) _computing_data_collection crystalclear _computing_cell_refinement crystalclear _computing_data_reduction crystalclear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0800P)^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_number_reflns 9614 _refine_ls_number_parameters 664 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1092 _refine_ls_R_factor_gt 0.0843 _refine_ls_wR_factor_ref 0.2115 _refine_ls_wR_factor_gt 0.1887 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.006 _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 0.10294(6) -0.08318(4) 0.24001(4) 0.0210(2) Uani 1 1 d . . . Cu2 Cu -0.00360(6) 0.06717(4) 0.39227(4) 0.0206(2) Uani 1 1 d . . . P1 P 0.23418(14) 0.11369(9) 0.33221(8) 0.0231(3) Uani 1 1 d . . . O1 O 0.1940(3) -0.1274(2) 0.1634(2) 0.0249(8) Uani 1 1 d . . . O2 O 0.0094(3) -0.0425(2) 0.3199(2) 0.0223(8) Uani 1 1 d . . . O3 O -0.0330(3) 0.1749(2) 0.4531(2) 0.0221(8) Uani 1 1 d . . . O4 O 0.2177(4) 0.0268(2) 0.2727(2) 0.0260(9) Uani 1 1 d . . . O5 O 0.1590(3) 0.1287(2) 0.3921(2) 0.0278(9) Uani 1 1 d . . . O6 O 0.3859(4) 0.1384(2) 0.3889(2) 0.0282(9) Uani 1 1 d . . . O7 O 0.2114(4) 0.1887(2) 0.2831(2) 0.0298(9) Uani 1 1 d . . . O8 O 0.0915(4) 0.0638(2) -0.1004(2) 0.0379(10) Uani 1 1 d . . . O9 O 0.2579(4) 0.1625(3) -0.0720(2) 0.0459(12) Uani 1 1 d . . . O10 O 0.8483(4) 0.1057(3) 0.2386(3) 0.0482(12) Uani 1 1 d . . . O11 O 0.8408(4) 0.2454(3) 0.2590(3) 0.0471(12) Uani 1 1 d . . . N1 N -0.0053(4) -0.1919(3) 0.2135(2) 0.0225(10) Uani 1 1 d . . . N2 N -0.1415(4) 0.0018(3) 0.4133(2) 0.0206(10) Uani 1 1 d . . . N3 N 0.1768(5) 0.1228(3) -0.0520(3) 0.0309(11) Uani 1 1 d . . . N4 N 0.8008(5) 0.1723(3) 0.2607(3) 0.0328(12) Uani 1 1 d . . . N5 N 0.6401(6) 0.4652(4) 0.4620(3) 0.0498(15) Uani 1 1 d . . . N6 N 0.4804(7) 0.3888(4) 0.1173(4) 0.070(2) Uani 1 1 d . . . N7 N 0.6480(7) 0.6288(4) 0.1795(4) 0.071(2) Uani 1 1 d . . . C1 C 0.1508(5) -0.1955(3) 0.0997(3) 0.0233(12) Uani 1 1 d . . . C2 C 0.2151(5) -0.2092(3) 0.0359(3) 0.0214(11) Uani 1 1 d . . . C3 C 0.1654(5) -0.2790(3) -0.0317(3) 0.0249(12) Uani 1 1 d . . . H3 H 0.2054 -0.2859 -0.0726 0.030 Uiso 1 1 calc R . . C4 C 0.0566(5) -0.3412(3) -0.0431(3) 0.0215(12) Uani 1 1 d . . . C5 C -0.0015(5) -0.3296(3) 0.0174(3) 0.0229(12) Uani 1 1 d . . . H5 H -0.0719 -0.3696 0.0119 0.028 Uiso 1 1 calc R . . C6 C 0.0424(5) -0.2580(3) 0.0888(3) 0.0196(11) Uani 1 1 d . . . C7 C 0.0089(6) -0.4177(3) -0.1210(3) 0.0262(12) Uani 1 1 d . . . C8 C -0.1119(6) -0.4748(4) -0.1220(4) 0.0430(16) Uani 1 1 d . . . H8A H -0.0893 -0.4989 -0.0749 0.065 Uiso 1 1 calc R . . H8B H -0.1397 -0.5210 -0.1713 0.065 Uiso 1 1 calc R . . H8C H -0.1822 -0.4401 -0.1202 0.065 Uiso 1 1 calc R . . C9 C 0.1198(6) -0.4740(3) -0.1226(3) 0.0338(14) Uani 1 1 d . . . H9A H 0.1945 -0.4400 -0.1251 0.051 Uiso 1 1 calc R . . H9B H 0.0902 -0.5225 -0.1701 0.051 Uiso 1 1 calc R . . H9C H 0.1446 -0.4948 -0.0736 0.051 Uiso 1 1 calc R . . C10 C -0.0307(6) -0.3822(4) -0.1997(3) 0.0375(15) Uani 1 1 d . . . H10A H -0.1024 -0.3486 -0.1991 0.056 Uiso 1 1 calc R . . H10B H -0.0575 -0.4300 -0.2478 0.056 Uiso 1 1 calc R . . H10C H 0.0433 -0.3463 -0.2006 0.056 Uiso 1 1 calc R . . C11 C 0.3356(5) -0.1452(3) 0.0449(3) 0.0258(12) Uani 1 1 d . . . C12 C 0.3906(6) -0.1697(4) -0.0270(3) 0.0341(14) Uani 1 1 d . . . H12A H 0.4096 -0.2287 -0.0338 0.051 Uiso 1 1 calc R . . H12B H 0.4700 -0.1318 -0.0159 0.051 Uiso 1 1 calc R . . H12C H 0.3269 -0.1640 -0.0765 0.051 Uiso 1 1 calc R . . C13 C 0.4499(5) -0.1468(4) 0.1256(3) 0.0287(13) Uani 1 1 d . . . H13A H 0.4770 -0.2038 0.1205 0.043 Uiso 1 1 calc R . . H13B H 0.4188 -0.1322 0.1722 0.043 Uiso 1 1 calc R . . H13C H 0.5234 -0.1052 0.1330 0.043 Uiso 1 1 calc R . . C14 C 0.3018(6) -0.0511(3) 0.0505(4) 0.0335(14) Uani 1 1 d . . . H14A H 0.3791 -0.0133 0.0572 0.050 Uiso 1 1 calc R . . H14B H 0.2709 -0.0324 0.0968 0.050 Uiso 1 1 calc R . . H14C H 0.2343 -0.0492 0.0010 0.050 Uiso 1 1 calc R . . C15 C -0.0258(5) -0.2548(3) 0.1483(3) 0.0224(12) Uani 1 1 d . . . H15 H -0.0893 -0.3012 0.1393 0.027 Uiso 1 1 calc R . . C16 C -0.0811(5) -0.1937(3) 0.2706(3) 0.0269(13) Uani 1 1 d . . . H16A H -0.0308 -0.2140 0.3173 0.032 Uiso 1 1 calc R . . H16B H -0.1629 -0.2323 0.2430 0.032 Uiso 1 1 calc R . . C17 C -0.1088(5) -0.1024(3) 0.2988(3) 0.0228(12) Uani 1 1 d . . . H17 H -0.1774 -0.0883 0.2541 0.027 Uiso 1 1 calc R . . C18 C -0.1543(5) -0.0907(3) 0.3747(3) 0.0223(11) Uani 1 1 d . . . H18A H -0.2454 -0.1161 0.3588 0.027 Uiso 1 1 calc R . . H18B H -0.1010 -0.1200 0.4133 0.027 Uiso 1 1 calc R . . C19 C -0.2119(5) 0.0326(3) 0.4585(3) 0.0223(12) Uani 1 1 d . . . H19 H -0.2733 -0.0070 0.4642 0.027 Uiso 1 1 calc R . . C20 C -0.2052(5) 0.1226(3) 0.5013(3) 0.0202(11) Uani 1 1 d . . . C21 C -0.1122(5) 0.1897(3) 0.4990(3) 0.0210(11) Uani 1 1 d . . . C22 C -0.1072(5) 0.2765(3) 0.5478(3) 0.0202(11) Uani 1 1 d . . . C23 C -0.1968(5) 0.2910(3) 0.5904(3) 0.0216(11) Uani 1 1 d . . . H23 H -0.1936 0.3473 0.6211 0.026 Uiso 1 1 calc R . . C24 C -0.2931(5) 0.2270(3) 0.5909(3) 0.0205(11) Uani 1 1 d . . . C25 C -0.2928(5) 0.1422(3) 0.5474(3) 0.0220(12) Uani 1 1 d . . . H25 H -0.3513 0.0977 0.5488 0.026 Uiso 1 1 calc R . . C26 C -0.3921(5) 0.2516(3) 0.6383(3) 0.0262(12) Uani 1 1 d . . . C27 C -0.4808(7) 0.3120(5) 0.5969(4) 0.0509(18) Uani 1 1 d . . . H27A H -0.4271 0.3597 0.5923 0.076 Uiso 1 1 calc R . . H27B H -0.5354 0.3340 0.6294 0.076 Uiso 1 1 calc R . . H27C H -0.5353 0.2803 0.5430 0.076 Uiso 1 1 calc R . . C28 C -0.3167(6) 0.2983(4) 0.7292(3) 0.0365(15) Uani 1 1 d . . . H28A H -0.2670 0.2585 0.7557 0.055 Uiso 1 1 calc R . . H28B H -0.3784 0.3184 0.7570 0.055 Uiso 1 1 calc R . . H28C H -0.2579 0.3469 0.7312 0.055 Uiso 1 1 calc R . . C29 C -0.4758(7) 0.1712(4) 0.6399(4) 0.052(2) Uani 1 1 d . . . H29A H -0.5265 0.1409 0.5846 0.078 Uiso 1 1 calc R . . H29B H -0.5341 0.1890 0.6710 0.078 Uiso 1 1 calc R . . H29C H -0.4192 0.1334 0.6650 0.078 Uiso 1 1 calc R . . C30 C 0.0012(5) 0.3490(3) 0.5543(3) 0.0212(11) Uani 1 1 d . . . C31 C -0.0022(6) 0.4336(3) 0.6173(3) 0.0302(13) Uani 1 1 d . . . H31A H 0.0658 0.4772 0.6206 0.045 Uiso 1 1 calc R . . H31B H 0.0120 0.4222 0.6704 0.045 Uiso 1 1 calc R . . H31C H -0.0864 0.4538 0.5999 0.045 Uiso 1 1 calc R . . C32 C 0.1402(5) 0.3220(3) 0.5818(3) 0.0280(13) Uani 1 1 d . . . H32A H 0.1462 0.2709 0.5426 0.042 Uiso 1 1 calc R . . H32B H 0.1570 0.3099 0.6348 0.042 Uiso 1 1 calc R . . H32C H 0.2041 0.3684 0.5851 0.042 Uiso 1 1 calc R . . C33 C -0.0249(5) 0.3726(3) 0.4693(3) 0.0260(12) Uani 1 1 d . . . H33A H -0.0245 0.3219 0.4279 0.039 Uiso 1 1 calc R . . H33B H 0.0428 0.4170 0.4736 0.039 Uiso 1 1 calc R . . H33C H -0.1091 0.3935 0.4544 0.039 Uiso 1 1 calc R . . C34 C 0.1995(5) 0.1745(3) 0.1980(3) 0.0252(12) Uani 1 1 d . . . C35 C 0.0850(5) 0.1280(3) 0.1386(3) 0.0268(12) Uani 1 1 d . . . H35 H 0.0156 0.1079 0.1541 0.032 Uiso 1 1 calc R . . C36 C 0.0756(5) 0.1121(3) 0.0554(3) 0.0257(12) Uani 1 1 d . . . H36 H 0.0015 0.0800 0.0144 0.031 Uiso 1 1 calc R . . C37 C 0.1817(6) 0.1461(3) 0.0364(3) 0.0289(13) Uani 1 1 d . . . C38 C 0.2923(5) 0.1964(3) 0.0939(3) 0.0286(13) Uani 1 1 d . . . H38 H 0.3587 0.2204 0.0781 0.034 Uiso 1 1 calc R . . C39 C 0.3014(5) 0.2103(3) 0.1774(3) 0.0275(13) Uani 1 1 d . . . H39 H 0.3749 0.2432 0.2183 0.033 Uiso 1 1 calc R . . C40 C 0.4876(5) 0.1460(3) 0.3545(3) 0.0233(12) Uani 1 1 d . . . C41 C 0.5129(5) 0.0736(3) 0.3031(3) 0.0271(12) Uani 1 1 d . . . H41 H 0.4616 0.0202 0.2899 0.032 Uiso 1 1 calc R . . C42 C 0.6160(5) 0.0825(4) 0.2719(3) 0.0271(12) Uani 1 1 d . . . H42 H 0.6352 0.0351 0.2374 0.032 Uiso 1 1 calc R . . C43 C 0.6896(5) 0.1625(4) 0.2929(3) 0.0268(13) Uani 1 1 d . . . C44 C 0.6629(5) 0.2355(4) 0.3431(3) 0.0268(12) Uani 1 1 d . . . H44 H 0.7123 0.2892 0.3547 0.032 Uiso 1 1 calc R . . C45 C 0.5617(5) 0.2267(3) 0.3756(3) 0.0251(12) Uani 1 1 d . . . H45 H 0.5435 0.2739 0.4109 0.030 Uiso 1 1 calc R . . C46 C 0.6679(6) 0.5269(5) 0.5135(4) 0.0437(17) Uani 1 1 d . . . C47 C 0.7032(7) 0.6073(4) 0.5831(4) 0.0500(18) Uani 1 1 d . . . H47A H 0.7448 0.6531 0.5682 0.075 Uiso 1 1 calc R . . H47B H 0.7625 0.5953 0.6313 0.075 Uiso 1 1 calc R . . H47C H 0.6247 0.6247 0.5944 0.075 Uiso 1 1 calc R . . C48 C 0.5572(8) 0.4135(4) 0.1812(5) 0.0529(19) Uani 1 1 d . . . C49 C 0.6600(8) 0.4457(5) 0.2607(4) 0.064(2) Uani 1 1 d . . . H49A H 0.7255 0.4066 0.2663 0.096 Uiso 1 1 calc R . . H49B H 0.6218 0.4494 0.3042 0.096 Uiso 1 1 calc R . . H49C H 0.7001 0.5023 0.2639 0.096 Uiso 1 1 calc R . . C50 C 0.5475(7) 0.6117(4) 0.1272(5) 0.0494(18) Uani 1 1 d . . . C51 C 0.4195(7) 0.5887(4) 0.0618(4) 0.056(2) Uani 1 1 d . . . H51A H 0.4271 0.6040 0.0133 0.085 Uiso 1 1 calc R . . H51B H 0.3549 0.6198 0.0800 0.085 Uiso 1 1 calc R . . H51C H 0.3929 0.5273 0.0493 0.085 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 0.0284(4) 0.0243(4) 0.0105(3) -0.0016(3) 0.0117(3) -0.0009(3) Cu2 0.0277(4) 0.0248(4) 0.0104(3) -0.0002(3) 0.0118(3) -0.0002(3) P1 0.0291(7) 0.0268(8) 0.0139(7) -0.0028(6) 0.0146(6) -0.0032(6) O1 0.031(2) 0.027(2) 0.0139(19) -0.0037(16) 0.0098(16) -0.0033(16) O2 0.0276(19) 0.0253(19) 0.0161(18) 0.0030(15) 0.0123(15) -0.0023(16) O3 0.031(2) 0.0258(19) 0.0166(19) 0.0055(16) 0.0184(16) 0.0016(16) O4 0.039(2) 0.0172(18) 0.022(2) -0.0069(15) 0.0197(17) -0.0053(16) O5 0.032(2) 0.036(2) 0.019(2) -0.0037(17) 0.0220(17) -0.0044(17) O6 0.034(2) 0.039(2) 0.0126(18) -0.0022(16) 0.0151(16) -0.0028(17) O7 0.046(2) 0.029(2) 0.0143(19) -0.0017(16) 0.0151(17) 0.0042(18) O8 0.055(3) 0.034(2) 0.017(2) -0.0005(18) 0.007(2) 0.006(2) O9 0.041(2) 0.082(3) 0.019(2) 0.016(2) 0.0141(19) 0.004(2) O10 0.041(3) 0.070(3) 0.043(3) 0.010(2) 0.031(2) 0.011(2) O11 0.054(3) 0.065(3) 0.037(3) 0.019(2) 0.034(2) 0.000(2) N1 0.034(3) 0.028(2) 0.012(2) 0.0044(19) 0.0164(19) 0.007(2) N2 0.032(2) 0.026(2) 0.005(2) 0.0030(18) 0.0097(18) -0.0031(19) N3 0.034(3) 0.043(3) 0.016(2) 0.008(2) 0.008(2) 0.010(2) N4 0.034(3) 0.053(3) 0.016(2) 0.014(2) 0.013(2) 0.002(3) N5 0.062(4) 0.052(4) 0.030(3) -0.002(3) 0.018(3) 0.000(3) N6 0.088(5) 0.048(4) 0.059(5) 0.001(3) 0.016(4) -0.016(4) N7 0.071(4) 0.048(4) 0.071(5) 0.015(3) -0.007(4) -0.013(3) C1 0.034(3) 0.020(3) 0.010(3) -0.005(2) 0.007(2) -0.003(2) C2 0.031(3) 0.026(3) 0.011(2) 0.001(2) 0.013(2) 0.007(2) C3 0.039(3) 0.025(3) 0.010(3) -0.001(2) 0.009(2) 0.008(2) C4 0.037(3) 0.022(3) 0.006(2) 0.003(2) 0.010(2) -0.005(2) C5 0.030(3) 0.025(3) 0.013(3) -0.001(2) 0.010(2) 0.002(2) C6 0.026(3) 0.021(3) 0.010(2) 0.004(2) 0.004(2) 0.000(2) C7 0.046(3) 0.024(3) 0.008(2) -0.004(2) 0.014(2) 0.001(3) C8 0.054(4) 0.043(4) 0.018(3) -0.015(3) 0.010(3) -0.012(3) C9 0.056(4) 0.027(3) 0.017(3) 0.001(2) 0.014(3) 0.000(3) C10 0.059(4) 0.042(4) 0.008(3) 0.001(3) 0.008(3) 0.009(3) C11 0.031(3) 0.034(3) 0.014(3) 0.003(2) 0.013(2) 0.002(2) C12 0.038(3) 0.044(4) 0.023(3) 0.001(3) 0.019(3) 0.000(3) C13 0.033(3) 0.033(3) 0.019(3) 0.000(2) 0.011(2) 0.001(3) C14 0.042(3) 0.034(3) 0.028(3) 0.005(3) 0.021(3) -0.006(3) C15 0.029(3) 0.020(3) 0.018(3) 0.002(2) 0.010(2) 0.003(2) C16 0.034(3) 0.031(3) 0.017(3) -0.001(2) 0.016(2) -0.004(2) C17 0.028(3) 0.027(3) 0.013(3) 0.001(2) 0.009(2) 0.006(2) C18 0.027(3) 0.025(3) 0.019(3) 0.002(2) 0.016(2) 0.002(2) C19 0.027(3) 0.024(3) 0.015(3) -0.001(2) 0.012(2) -0.005(2) C20 0.026(3) 0.025(3) 0.009(2) 0.000(2) 0.008(2) 0.000(2) C21 0.027(3) 0.023(3) 0.013(3) 0.004(2) 0.007(2) 0.001(2) C22 0.020(3) 0.028(3) 0.009(2) 0.005(2) 0.000(2) 0.003(2) C23 0.027(3) 0.030(3) 0.011(2) 0.004(2) 0.009(2) 0.006(2) C24 0.025(3) 0.028(3) 0.012(3) 0.005(2) 0.011(2) 0.003(2) C25 0.028(3) 0.031(3) 0.012(3) 0.005(2) 0.013(2) 0.001(2) C26 0.025(3) 0.035(3) 0.015(3) -0.008(2) 0.012(2) 0.001(2) C27 0.050(4) 0.082(5) 0.032(4) 0.014(4) 0.027(3) 0.031(4) C28 0.038(3) 0.060(4) 0.012(3) 0.000(3) 0.015(2) 0.002(3) C29 0.060(4) 0.048(4) 0.050(4) -0.018(3) 0.047(4) -0.016(3) C30 0.033(3) 0.022(3) 0.010(3) 0.000(2) 0.013(2) -0.001(2) C31 0.043(3) 0.026(3) 0.018(3) 0.001(2) 0.009(3) -0.001(3) C32 0.032(3) 0.032(3) 0.025(3) 0.007(2) 0.016(2) -0.001(2) C33 0.035(3) 0.030(3) 0.013(3) 0.002(2) 0.010(2) 0.002(2) C34 0.038(3) 0.026(3) 0.013(3) 0.000(2) 0.013(2) 0.005(2) C35 0.031(3) 0.030(3) 0.023(3) 0.008(2) 0.015(2) 0.002(2) C36 0.026(3) 0.031(3) 0.017(3) 0.004(2) 0.003(2) 0.003(2) C37 0.039(3) 0.032(3) 0.017(3) 0.003(2) 0.012(2) 0.000(3) C38 0.033(3) 0.034(3) 0.023(3) 0.010(3) 0.013(2) 0.005(3) C39 0.035(3) 0.028(3) 0.019(3) 0.005(2) 0.009(2) -0.002(2) C40 0.020(3) 0.040(3) 0.010(2) 0.004(2) 0.007(2) 0.004(2) C41 0.031(3) 0.030(3) 0.019(3) 0.003(2) 0.009(2) -0.001(2) C42 0.033(3) 0.035(3) 0.016(3) 0.000(2) 0.015(2) 0.007(3) C43 0.025(3) 0.041(3) 0.013(3) 0.005(2) 0.006(2) -0.001(3) C44 0.024(3) 0.036(3) 0.017(3) 0.006(2) 0.004(2) 0.000(2) C45 0.034(3) 0.025(3) 0.017(3) 0.002(2) 0.010(2) 0.003(2) C46 0.038(4) 0.065(5) 0.043(4) 0.030(4) 0.021(3) 0.014(3) C47 0.057(4) 0.058(4) 0.037(4) 0.006(3) 0.020(3) 0.019(4) C48 0.071(5) 0.040(4) 0.043(5) -0.001(3) 0.023(4) -0.008(4) C49 0.095(6) 0.061(5) 0.031(4) 0.015(4) 0.012(4) -0.007(4) C50 0.060(5) 0.041(4) 0.048(4) 0.016(3) 0.014(4) 0.006(4) C51 0.075(5) 0.052(4) 0.032(4) 0.008(3) 0.003(4) 0.014(4) _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 1.915(4) . ? Cu1 O1 1.920(4) . ? Cu1 O4 1.954(3) . ? Cu1 O2 1.973(4) . ? Cu2 O3 1.901(4) . ? Cu2 N2 1.934(4) . ? Cu2 O2 1.954(4) . ? Cu2 O5 1.956(3) . ? P1 O5 1.491(4) . ? P1 O4 1.502(4) . ? P1 O6 1.609(4) . ? P1 O7 1.610(4) . ? O1 C1 1.320(6) . ? O2 C17 1.445(6) . ? O3 C21 1.329(6) . ? O6 C40 1.406(6) . ? O7 C34 1.427(6) . ? O8 N3 1.238(6) . ? O9 N3 1.226(6) . ? O10 N4 1.234(6) . ? O11 N4 1.229(6) . ? N1 C15 1.296(6) . ? N1 C16 1.471(6) . ? N2 C19 1.289(7) . ? N2 C18 1.457(6) . ? N3 C37 1.498(7) . ? N4 C43 1.477(7) . ? N5 C46 1.134(8) . ? N6 C48 1.146(9) . ? N7 C50 1.161(8) . ? C1 C6 1.428(7) . ? C1 C2 1.464(7) . ? C2 C3 1.378(7) . ? C2 C11 1.550(7) . ? C3 C4 1.426(7) . ? C3 H3 0.9300 . ? C4 C5 1.366(7) . ? C4 C7 1.548(7) . ? C5 C6 1.433(7) . ? C5 H5 0.9300 . ? C6 C15 1.435(7) . ? C7 C9 1.528(8) . ? C7 C8 1.536(8) . ? C7 C10 1.559(7) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 C12 1.530(7) . ? C11 C14 1.548(8) . ? C11 C13 1.581(7) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15 0.9300 . ? C16 C17 1.502(7) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C18 1.530(7) . ? C17 H17 0.9800 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 C20 1.448(7) . ? C19 H19 0.9300 . ? C20 C25 1.416(7) . ? C20 C21 1.438(7) . ? C21 C22 1.443(7) . ? C22 C23 1.380(7) . ? C22 C30 1.555(7) . ? C23 C24 1.416(7) . ? C23 H23 0.9300 . ? C24 C25 1.395(7) . ? C24 C26 1.547(7) . ? C25 H25 0.9300 . ? C26 C27 1.534(8) . ? C26 C29 1.535(7) . ? C26 C28 1.548(7) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 C32 1.540(7) . ? C30 C31 1.550(7) . ? C30 C33 1.569(7) . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 C39 1.382(7) . ? C34 C35 1.395(7) . ? C35 C36 1.399(8) . ? C35 H35 0.9300 . ? C36 C37 1.393(8) . ? C36 H36 0.9300 . ? C37 C38 1.378(7) . ? C38 C39 1.406(8) . ? C38 H38 0.9300 . ? C39 H39 0.9300 . ? C40 C45 1.387(7) . ? C40 C41 1.389(8) . ? C41 C42 1.386(7) . ? C41 H41 0.9300 . ? C42 C43 1.376(7) . ? C42 H42 0.9300 . ? C43 C44 1.392(8) . ? C44 C45 1.382(8) . ? C44 H44 0.9300 . ? C45 H45 0.9300 . ? C46 C47 1.500(9) . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 C49 1.462(10) . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? C50 C51 1.471(9) . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? 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 O1 92.57(16) . . ? N1 Cu1 O4 177.03(16) . . ? O1 Cu1 O4 88.56(15) . . ? N1 Cu1 O2 85.56(16) . . ? O1 Cu1 O2 177.62(14) . . ? O4 Cu1 O2 93.23(14) . . ? O3 Cu2 N2 93.12(16) . . ? O3 Cu2 O2 173.65(14) . . ? N2 Cu2 O2 85.55(16) . . ? O3 Cu2 O5 86.88(15) . . ? N2 Cu2 O5 168.14(17) . . ? O2 Cu2 O5 95.69(15) . . ? O5 P1 O4 121.1(2) . . ? O5 P1 O6 104.2(2) . . ? O4 P1 O6 109.3(2) . . ? O5 P1 O7 107.9(2) . . ? O4 P1 O7 109.9(2) . . ? O6 P1 O7 103.0(2) . . ? C1 O1 Cu1 126.1(3) . . ? C17 O2 Cu2 110.2(3) . . ? C17 O2 Cu1 108.3(3) . . ? Cu2 O2 Cu1 137.74(17) . . ? C21 O3 Cu2 129.0(3) . . ? P1 O4 Cu1 136.8(2) . . ? P1 O5 Cu2 131.4(2) . . ? C40 O6 P1 121.5(3) . . ? C34 O7 P1 123.5(3) . . ? C15 N1 C16 120.9(4) . . ? C15 N1 Cu1 126.3(4) . . ? C16 N1 Cu1 112.3(3) . . ? C19 N2 C18 122.0(4) . . ? C19 N2 Cu2 126.1(4) . . ? C18 N2 Cu2 111.9(3) . . ? O9 N3 O8 123.9(5) . . ? O9 N3 C37 118.3(4) . . ? O8 N3 C37 117.8(5) . . ? O11 N4 O10 124.5(5) . . ? O11 N4 C43 118.6(5) . . ? O10 N4 C43 116.9(5) . . ? O1 C1 C6 123.3(5) . . ? O1 C1 C2 119.6(4) . . ? C6 C1 C2 117.1(4) . . ? C3 C2 C1 118.7(5) . . ? C3 C2 C11 121.5(5) . . ? C1 C2 C11 119.8(4) . . ? C2 C3 C4 124.4(5) . . ? C2 C3 H3 117.8 . . ? C4 C3 H3 117.8 . . ? C5 C4 C3 117.0(5) . . ? C5 C4 C7 122.6(4) . . ? C3 C4 C7 120.4(5) . . ? C4 C5 C6 122.2(5) . . ? C4 C5 H5 118.9 . . ? C6 C5 H5 118.9 . . ? C1 C6 C5 120.6(5) . . ? C1 C6 C15 123.1(5) . . ? C5 C6 C15 116.4(4) . . ? C9 C7 C8 108.5(5) . . ? C9 C7 C4 108.9(4) . . ? C8 C7 C4 111.6(4) . . ? C9 C7 C10 110.0(5) . . ? C8 C7 C10 107.8(5) . . ? C4 C7 C10 110.0(4) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C14 107.1(4) . . ? C12 C11 C2 112.7(4) . . ? C14 C11 C2 112.0(4) . . ? C12 C11 C13 106.9(5) . . ? C14 C11 C13 108.9(4) . . ? C2 C11 C13 109.0(4) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N1 C15 C6 124.6(5) . . ? N1 C15 H15 117.7 . . ? C6 C15 H15 117.7 . . ? N1 C16 C17 106.9(4) . . ? N1 C16 H16A 110.3 . . ? C17 C16 H16A 110.3 . . ? N1 C16 H16B 110.3 . . ? C17 C16 H16B 110.3 . . ? H16A C16 H16B 108.6 . . ? O2 C17 C16 109.8(4) . . ? O2 C17 C18 107.9(4) . . ? C16 C17 C18 111.7(4) . . ? O2 C17 H17 109.1 . . ? C16 C17 H17 109.1 . . ? C18 C17 H17 109.1 . . ? N2 C18 C17 108.9(4) . . ? N2 C18 H18A 109.9 . . ? C17 C18 H18A 109.9 . . ? N2 C18 H18B 109.9 . . ? C17 C18 H18B 109.9 . . ? H18A C18 H18B 108.3 . . ? N2 C19 C20 126.7(4) . . ? N2 C19 H19 116.7 . . ? C20 C19 H19 116.7 . . ? C25 C20 C21 120.8(5) . . ? C25 C20 C19 117.2(4) . . ? C21 C20 C19 122.0(5) . . ? O3 C21 C20 122.6(5) . . ? O3 C21 C22 119.4(4) . . ? C20 C21 C22 118.0(5) . . ? C23 C22 C21 117.9(4) . . ? C23 C22 C30 122.2(5) . . ? C21 C22 C30 119.8(5) . . ? C22 C23 C24 125.2(5) . . ? C22 C23 H23 117.4 . . ? C24 C23 H23 117.4 . . ? C25 C24 C23 116.7(5) . . ? C25 C24 C26 122.7(4) . . ? C23 C24 C26 120.6(5) . . ? C24 C25 C20 121.2(4) . . ? C24 C25 H25 119.4 . . ? C20 C25 H25 119.4 . . ? C27 C26 C29 110.3(5) . . ? C27 C26 C24 108.2(5) . . ? C29 C26 C24 111.9(4) . . ? C27 C26 C28 110.2(5) . . ? C29 C26 C28 106.5(5) . . ? C24 C26 C28 109.8(4) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C26 C29 H29A 109.5 . . ? C26 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C26 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C32 C30 C31 107.7(4) . . ? C32 C30 C22 112.0(4) . . ? C31 C30 C22 110.9(4) . . ? C32 C30 C33 109.8(4) . . ? C31 C30 C33 106.3(4) . . ? C22 C30 C33 109.9(4) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C30 C33 H33A 109.5 . . ? C30 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C30 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C39 C34 C35 122.2(5) . . ? C39 C34 O7 118.2(4) . . ? C35 C34 O7 119.6(5) . . ? C34 C35 C36 119.2(5) . . ? C34 C35 H35 120.4 . . ? C36 C35 H35 120.4 . . ? C37 C36 C35 117.4(5) . . ? C37 C36 H36 121.3 . . ? C35 C36 H36 121.3 . . ? C38 C37 C36 124.2(5) . . ? C38 C37 N3 118.4(5) . . ? C36 C37 N3 117.4(5) . . ? C37 C38 C39 117.7(5) . . ? C37 C38 H38 121.2 . . ? C39 C38 H38 121.2 . . ? C34 C39 C38 119.2(5) . . ? C34 C39 H39 120.4 . . ? C38 C39 H39 120.4 . . ? C45 C40 C41 122.4(5) . . ? C45 C40 O6 117.7(5) . . ? C41 C40 O6 119.9(5) . . ? C42 C41 C40 118.6(5) . . ? C42 C41 H41 120.7 . . ? C40 C41 H41 120.7 . . ? C43 C42 C41 119.0(5) . . ? C43 C42 H42 120.5 . . ? C41 C42 H42 120.5 . . ? C42 C43 C44 122.4(5) . . ? C42 C43 N4 119.4(5) . . ? C44 C43 N4 118.2(5) . . ? C45 C44 C43 118.8(5) . . ? C45 C44 H44 120.6 . . ? C43 C44 H44 120.6 . . ? C44 C45 C40 118.7(5) . . ? C44 C45 H45 120.7 . . ? C40 C45 H45 120.7 . . ? N5 C46 C47 178.3(7) . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? N6 C48 C49 177.2(8) . . ? C48 C49 H49A 109.5 . . ? C48 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C48 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? N7 C50 C51 178.9(8) . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? 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 Cu1 O1 C1 21.3(4) . . . . ? O4 Cu1 O1 C1 -161.4(4) . . . . ? O2 Cu1 O1 C1 60(3) . . . . ? O3 Cu2 O2 C17 -59.6(13) . . . . ? N2 Cu2 O2 C17 18.6(3) . . . . ? O5 Cu2 O2 C17 -173.3(3) . . . . ? O3 Cu2 O2 Cu1 94.7(13) . . . . ? N2 Cu2 O2 Cu1 172.9(3) . . . . ? O5 Cu2 O2 Cu1 -18.9(3) . . . . ? N1 Cu1 O2 C17 -16.8(3) . . . . ? O1 Cu1 O2 C17 -55(3) . . . . ? O4 Cu1 O2 C17 165.9(3) . . . . ? N1 Cu1 O2 Cu2 -171.5(3) . . . . ? O1 Cu1 O2 Cu2 150(3) . . . . ? O4 Cu1 O2 Cu2 11.2(3) . . . . ? N2 Cu2 O3 C21 6.7(4) . . . . ? O2 Cu2 O3 C21 84.5(13) . . . . ? O5 Cu2 O3 C21 -161.4(4) . . . . ? O5 P1 O4 Cu1 7.2(5) . . . . ? O6 P1 O4 Cu1 128.1(3) . . . . ? O7 P1 O4 Cu1 -119.6(3) . . . . ? N1 Cu1 O4 P1 -68(3) . . . . ? O1 Cu1 O4 P1 179.6(4) . . . . ? O2 Cu1 O4 P1 -2.0(4) . . . . ? O4 P1 O5 Cu2 -21.0(4) . . . . ? O6 P1 O5 Cu2 -144.3(3) . . . . ? O7 P1 O5 Cu2 106.7(3) . . . . ? O3 Cu2 O5 P1 -151.1(3) . . . . ? N2 Cu2 O5 P1 118.6(8) . . . . ? O2 Cu2 O5 P1 23.1(3) . . . . ? O5 P1 O6 C40 -169.8(4) . . . . ? O4 P1 O6 C40 59.5(4) . . . . ? O7 P1 O6 C40 -57.2(4) . . . . ? O5 P1 O7 C34 -143.5(4) . . . . ? O4 P1 O7 C34 -9.5(5) . . . . ? O6 P1 O7 C34 106.8(4) . . . . ? O1 Cu1 N1 C15 -18.1(5) . . . . ? O4 Cu1 N1 C15 -131(3) . . . . ? O2 Cu1 N1 C15 163.4(5) . . . . ? O1 Cu1 N1 C16 170.0(3) . . . . ? O4 Cu1 N1 C16 57(3) . . . . ? O2 Cu1 N1 C16 -8.6(3) . . . . ? O3 Cu2 N2 C19 -3.3(4) . . . . ? O2 Cu2 N2 C19 -177.1(5) . . . . ? O5 Cu2 N2 C19 86.4(9) . . . . ? O3 Cu2 N2 C18 179.8(3) . . . . ? O2 Cu2 N2 C18 6.0(3) . . . . ? O5 Cu2 N2 C18 -90.6(8) . . . . ? Cu1 O1 C1 C6 -14.4(7) . . . . ? Cu1 O1 C1 C2 165.4(4) . . . . ? O1 C1 C2 C3 -177.6(5) . . . . ? C6 C1 C2 C3 2.2(7) . . . . ? O1 C1 C2 C11 1.7(7) . . . . ? C6 C1 C2 C11 -178.5(4) . . . . ? C1 C2 C3 C4 -2.0(8) . . . . ? C11 C2 C3 C4 178.7(5) . . . . ? C2 C3 C4 C5 0.5(8) . . . . ? C2 C3 C4 C7 -179.6(5) . . . . ? C3 C4 C5 C6 0.8(8) . . . . ? C7 C4 C5 C6 -179.2(5) . . . . ? O1 C1 C6 C5 178.7(5) . . . . ? C2 C1 C6 C5 -1.1(7) . . . . ? O1 C1 C6 C15 -3.1(8) . . . . ? C2 C1 C6 C15 177.1(5) . . . . ? C4 C5 C6 C1 -0.4(8) . . . . ? C4 C5 C6 C15 -178.7(5) . . . . ? C5 C4 C7 C9 -117.8(6) . . . . ? C3 C4 C7 C9 62.2(6) . . . . ? C5 C4 C7 C8 1.9(7) . . . . ? C3 C4 C7 C8 -178.1(5) . . . . ? C5 C4 C7 C10 121.5(6) . . . . ? C3 C4 C7 C10 -58.4(7) . . . . ? C3 C2 C11 C12 -1.1(7) . . . . ? C1 C2 C11 C12 179.7(5) . . . . ? C3 C2 C11 C14 119.8(5) . . . . ? C1 C2 C11 C14 -59.5(6) . . . . ? C3 C2 C11 C13 -119.6(5) . . . . ? C1 C2 C11 C13 61.1(6) . . . . ? C16 N1 C15 C6 179.3(5) . . . . ? Cu1 N1 C15 C6 8.0(8) . . . . ? C1 C6 C15 N1 6.6(8) . . . . ? C5 C6 C15 N1 -175.1(5) . . . . ? C15 N1 C16 C17 -141.5(5) . . . . ? Cu1 N1 C16 C17 30.9(5) . . . . ? Cu2 O2 C17 C16 -159.5(3) . . . . ? Cu1 O2 C17 C16 38.4(4) . . . . ? Cu2 O2 C17 C18 -37.5(5) . . . . ? Cu1 O2 C17 C18 160.3(3) . . . . ? N1 C16 C17 O2 -45.2(5) . . . . ? N1 C16 C17 C18 -164.9(4) . . . . ? C19 N2 C18 C17 155.1(5) . . . . ? Cu2 N2 C18 C17 -27.8(5) . . . . ? O2 C17 C18 N2 42.4(5) . . . . ? C16 C17 C18 N2 163.1(4) . . . . ? C18 N2 C19 C20 178.3(5) . . . . ? Cu2 N2 C19 C20 1.6(8) . . . . ? N2 C19 C20 C25 179.7(5) . . . . ? N2 C19 C20 C21 -1.5(8) . . . . ? Cu2 O3 C21 C20 -8.3(7) . . . . ? Cu2 O3 C21 C22 172.7(3) . . . . ? C25 C20 C21 O3 -176.4(5) . . . . ? C19 C20 C21 O3 4.8(8) . . . . ? C25 C20 C21 C22 2.6(7) . . . . ? C19 C20 C21 C22 -176.1(5) . . . . ? O3 C21 C22 C23 175.7(4) . . . . ? C20 C21 C22 C23 -3.4(7) . . . . ? O3 C21 C22 C30 -7.2(7) . . . . ? C20 C21 C22 C30 173.8(4) . . . . ? C21 C22 C23 C24 0.8(7) . . . . ? C30 C22 C23 C24 -176.3(4) . . . . ? C22 C23 C24 C25 2.7(7) . . . . ? C22 C23 C24 C26 -177.6(5) . . . . ? C23 C24 C25 C20 -3.5(7) . . . . ? C26 C24 C25 C20 176.8(5) . . . . ? C21 C20 C25 C24 0.9(8) . . . . ? C19 C20 C25 C24 179.8(5) . . . . ? C25 C24 C26 C27 -114.8(6) . . . . ? C23 C24 C26 C27 65.5(6) . . . . ? C25 C24 C26 C29 6.9(7) . . . . ? C23 C24 C26 C29 -172.8(5) . . . . ? C25 C24 C26 C28 124.9(5) . . . . ? C23 C24 C26 C28 -54.8(7) . . . . ? C23 C22 C30 C32 123.8(5) . . . . ? C21 C22 C30 C32 -53.2(6) . . . . ? C23 C22 C30 C31 3.5(7) . . . . ? C21 C22 C30 C31 -173.5(4) . . . . ? C23 C22 C30 C33 -113.8(5) . . . . ? C21 C22 C30 C33 69.2(6) . . . . ? P1 O7 C34 C39 -109.5(5) . . . . ? P1 O7 C34 C35 72.8(6) . . . . ? C39 C34 C35 C36 4.3(8) . . . . ? O7 C34 C35 C36 -178.1(5) . . . . ? C34 C35 C36 C37 -1.7(8) . . . . ? C35 C36 C37 C38 -2.2(8) . . . . ? C35 C36 C37 N3 175.0(5) . . . . ? O9 N3 C37 C38 -13.9(8) . . . . ? O8 N3 C37 C38 165.3(5) . . . . ? O9 N3 C37 C36 168.7(5) . . . . ? O8 N3 C37 C36 -12.1(7) . . . . ? C36 C37 C38 C39 3.6(9) . . . . ? N3 C37 C38 C39 -173.7(5) . . . . ? C35 C34 C39 C38 -2.9(8) . . . . ? O7 C34 C39 C38 179.4(5) . . . . ? C37 C38 C39 C34 -0.9(8) . . . . ? P1 O6 C40 C45 117.1(4) . . . . ? P1 O6 C40 C41 -64.4(6) . . . . ? C45 C40 C41 C42 0.1(8) . . . . ? O6 C40 C41 C42 -178.3(4) . . . . ? C40 C41 C42 C43 0.0(8) . . . . ? C41 C42 C43 C44 -1.2(8) . . . . ? C41 C42 C43 N4 179.2(5) . . . . ? O11 N4 C43 C42 159.1(5) . . . . ? O10 N4 C43 C42 -21.9(7) . . . . ? O11 N4 C43 C44 -20.4(7) . . . . ? O10 N4 C43 C44 158.5(5) . . . . ? C42 C43 C44 C45 2.3(8) . . . . ? N4 C43 C44 C45 -178.1(4) . . . . ? C43 C44 C45 C40 -2.2(8) . . . . ? C41 C40 C45 C44 1.1(8) . . . . ? O6 C40 C45 C44 179.5(4) . . . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 1.483 _refine_diff_density_min -1.938 _refine_diff_density_rms 0.139 # Attachment '41.cif' data_r80712d _database_code_depnum_ccdc_archive 'CCDC 697012' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H68 Cu2 N4 O8' _chemical_formula_sum 'C44 H68 Cu2 N4 O8' _chemical_formula_weight 908.10 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 19.524(4) _cell_length_b 9.7034(19) _cell_length_c 24.564(5) _cell_angle_alpha 90.00 _cell_angle_beta 97.33(3) _cell_angle_gamma 90.00 _cell_volume 4615.5(16) _cell_formula_units_Z 4 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 11700 _cell_measurement_theta_min 2.103 _cell_measurement_theta_max 27.569 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.307 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1928 _exptl_absorpt_coefficient_mu 0.975 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.8920 _exptl_absorpt_correction_T_max 0.9261 _exptl_absorpt_process_details crystalclear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type 'rigaku saturn' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 32086 _diffrn_reflns_av_R_equivalents 0.0461 _diffrn_reflns_av_sigmaI/netI 0.0466 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 27.57 _reflns_number_total 10621 _reflns_number_gt 8550 _reflns_threshold_expression >2sigma(I) _computing_data_collection crystalclear _computing_cell_refinement crystalclear _computing_data_reduction crystalclear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0730P)^2^+1.6808P] 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 10621 _refine_ls_number_parameters 634 _refine_ls_number_restraints 357 _refine_ls_R_factor_all 0.0606 _refine_ls_R_factor_gt 0.0472 _refine_ls_wR_factor_ref 0.1331 _refine_ls_wR_factor_gt 0.1239 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.048 _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 0.717310(14) 0.78025(3) 0.185719(11) 0.01791(9) Uani 1 1 d . . . Cu2 Cu 0.874507(14) 0.71609(3) 0.194160(12) 0.01997(9) Uani 1 1 d . . . O1 O 0.62915(8) 0.76833(18) 0.14346(7) 0.0213(4) Uani 1 1 d . . . O2 O 0.80358(8) 0.80009(17) 0.23391(7) 0.0205(3) Uani 1 1 d . . . O3 O 0.95387(8) 0.6474(2) 0.16508(7) 0.0252(4) Uani 1 1 d . . . O4 O 0.86415(9) 0.8577(2) 0.13716(8) 0.0301(4) Uani 1 1 d . . . O5 O 0.74877(9) 0.88933(19) 0.12658(7) 0.0254(4) Uani 1 1 d . . . O6 O 0.75648(12) 1.0931(2) 0.05310(11) 0.0528(6) Uani 1 1 d . . . N1 N 0.68146(10) 0.7081(2) 0.24959(8) 0.0195(4) Uani 1 1 d . . . N2 N 0.88319(9) 0.5824(2) 0.25198(8) 0.0206(4) Uani 1 1 d . . . C1 C 0.58132(11) 0.6771(2) 0.15057(9) 0.0181(4) Uani 1 1 d . . . C2 C 0.52528(12) 0.6568(3) 0.10770(9) 0.0195(5) Uani 1 1 d . . . C3 C 0.47820(11) 0.5523(3) 0.11419(10) 0.0206(5) Uani 1 1 d . . . H3A H 0.4434 0.5360 0.0853 0.025 Uiso 1 1 calc R . . C4 C 0.47951(12) 0.4697(3) 0.16132(10) 0.0216(5) Uani 1 1 d . . . C5 C 0.53067(12) 0.4981(3) 0.20392(10) 0.0221(5) Uani 1 1 d . . . H5A H 0.5318 0.4484 0.2364 0.027 Uiso 1 1 calc R . . C6 C 0.58115(11) 0.5998(3) 0.19986(9) 0.0193(5) Uani 1 1 d . . . C7 C 0.51748(13) 0.7502(3) 0.05698(10) 0.0224(5) Uani 1 1 d . . . C8 C 0.58010(14) 0.7370(3) 0.02538(11) 0.0290(6) Uani 1 1 d . . . H8A H 0.5845 0.6432 0.0139 0.044 Uiso 1 1 calc R . . H8B H 0.6211 0.7639 0.0487 0.044 Uiso 1 1 calc R . . H8C H 0.5739 0.7958 -0.0063 0.044 Uiso 1 1 calc R . . C9 C 0.51020(14) 0.9002(3) 0.07551(11) 0.0296(6) Uani 1 1 d . . . H9A H 0.4709 0.9080 0.0951 0.044 Uiso 1 1 calc R . . H9B H 0.5041 0.9593 0.0439 0.044 Uiso 1 1 calc R . . H9C H 0.5511 0.9269 0.0991 0.044 Uiso 1 1 calc R . . C10 C 0.45311(14) 0.7152(3) 0.01692(11) 0.0304(6) Uani 1 1 d . . . H10A H 0.4562 0.6218 0.0046 0.046 Uiso 1 1 calc R . . H10B H 0.4501 0.7764 -0.0140 0.046 Uiso 1 1 calc R . . H10C H 0.4127 0.7255 0.0351 0.046 Uiso 1 1 calc R . . C11 C 0.42943(13) 0.3480(3) 0.16315(10) 0.0251(5) Uani 1 1 d . . . C12 C 0.41562(14) 0.3181(3) 0.22210(11) 0.0301(6) Uani 1 1 d . . . H12A H 0.3948 0.3973 0.2366 0.045 Uiso 1 1 calc R . . H12B H 0.4584 0.2975 0.2444 0.045 Uiso 1 1 calc R . . H12C H 0.3850 0.2406 0.2221 0.045 Uiso 1 1 calc R . . C13 C 0.46349(16) 0.2210(3) 0.14024(12) 0.0346(6) Uani 1 1 d . . . H13A H 0.4720 0.2392 0.1033 0.052 Uiso 1 1 calc R . . H13B H 0.4333 0.1430 0.1406 0.052 Uiso 1 1 calc R . . H13C H 0.5064 0.2017 0.1626 0.052 Uiso 1 1 calc R . . C14 C 0.36037(14) 0.3728(3) 0.12773(12) 0.0364(7) Uani 1 1 d . . . H14A H 0.3383 0.4521 0.1411 0.055 Uiso 1 1 calc R . . H14B H 0.3313 0.2935 0.1294 0.055 Uiso 1 1 calc R . . H14C H 0.3681 0.3884 0.0904 0.055 Uiso 1 1 calc R . . C15 C 0.62958(12) 0.6261(3) 0.24808(10) 0.0207(5) Uani 1 1 d . . . H15A H 0.6228 0.5807 0.2803 0.025 Uiso 1 1 calc R . . C16 C 0.72669(12) 0.7405(3) 0.30003(10) 0.0213(5) Uani 1 1 d . . . H16A H 0.7203 0.6742 0.3285 0.026 Uiso 1 1 calc R . . H16B H 0.7167 0.8319 0.3130 0.026 Uiso 1 1 calc R . . C17 C 0.80076(12) 0.7339(3) 0.28563(10) 0.0205(5) Uani 1 1 d . . . H17A H 0.8316 0.7821 0.3140 0.025 Uiso 1 1 calc R . . C18 C 0.82385(11) 0.5849(3) 0.28274(10) 0.0208(5) Uani 1 1 d . . . H18A H 0.8367 0.5486 0.3194 0.025 Uiso 1 1 calc R . . H18B H 0.7867 0.5290 0.2644 0.025 Uiso 1 1 calc R . . C19 C 0.93437(11) 0.4994(2) 0.26557(10) 0.0200(5) Uani 1 1 d . . . H19A H 0.9312 0.4385 0.2943 0.024 Uiso 1 1 calc R . . C20 C 0.99601(11) 0.4955(2) 0.23891(10) 0.0207(5) Uani 1 1 d . . . C21 C 1.05155(12) 0.4205(3) 0.26642(10) 0.0225(5) Uani 1 1 d . . . H21A H 1.0450 0.3708 0.2977 0.027 Uiso 1 1 calc R . . C22 C 1.11538(12) 0.4185(3) 0.24833(11) 0.0239(5) Uani 1 1 d . A . C23 C 1.12099(12) 0.4884(3) 0.19909(11) 0.0249(5) Uani 1 1 d . . . H23A H 1.1634 0.4859 0.1857 0.030 Uiso 1 1 calc R . . C24 C 1.06797(12) 0.5609(3) 0.16900(10) 0.0222(5) Uani 1 1 d . . . C25 C 1.00321(12) 0.5708(3) 0.19038(10) 0.0210(5) Uani 1 1 d . . . C26 C 1.07808(13) 0.6340(3) 0.11497(11) 0.0267(5) Uani 1 1 d . . . C27 C 1.15079(14) 0.6101(4) 0.09892(12) 0.0381(7) Uani 1 1 d . . . H27A H 1.1549 0.6568 0.0650 0.057 Uiso 1 1 calc R . . H27B H 1.1581 0.5132 0.0945 0.057 Uiso 1 1 calc R . . H27C H 1.1847 0.6455 0.1272 0.057 Uiso 1 1 calc R . . C28 C 1.06850(15) 0.7898(3) 0.11983(12) 0.0327(6) Uani 1 1 d . . . H28A H 1.0233 0.8087 0.1295 0.049 Uiso 1 1 calc R . . H28B H 1.0733 0.8328 0.0853 0.049 Uiso 1 1 calc R . . H28C H 1.1028 0.8257 0.1477 0.049 Uiso 1 1 calc R . . C29 C 1.02660(15) 0.5760(3) 0.06830(11) 0.0369(7) Uani 1 1 d . . . H29A H 0.9804 0.5894 0.0768 0.055 Uiso 1 1 calc R . . H29B H 1.0350 0.4794 0.0642 0.055 Uiso 1 1 calc R . . H29C H 1.0321 0.6230 0.0347 0.055 Uiso 1 1 calc R . . C30 C 1.17730(13) 0.3474(3) 0.28146(12) 0.0300(6) Uani 1 1 d . . . C31 C 1.1973(3) 0.4281(7) 0.3336(3) 0.0506(19) Uani 0.554(6) 1 d P A 1 H31A H 1.2197 0.5121 0.3251 0.076 Uiso 0.554(6) 1 calc PR A 1 H31B H 1.2283 0.3741 0.3585 0.076 Uiso 0.554(6) 1 calc PR A 1 H31C H 1.1566 0.4493 0.3502 0.076 Uiso 0.554(6) 1 calc PR A 1 C32 C 1.2395(3) 0.3386(7) 0.2490(2) 0.0396(15) Uani 0.554(6) 1 d P A 1 H32A H 1.2302 0.3919 0.2159 0.059 Uiso 0.554(6) 1 calc PR A 1 H32B H 1.2472 0.2442 0.2398 0.059 Uiso 0.554(6) 1 calc PR A 1 H32C H 1.2798 0.3743 0.2709 0.059 Uiso 0.554(6) 1 calc PR A 1 C33 C 1.1560(3) 0.2003(6) 0.2929(3) 0.050(2) Uani 0.554(6) 1 d P A 1 H33A H 1.1540 0.1468 0.2598 0.075 Uiso 0.554(6) 1 calc PR A 1 H33B H 1.1114 0.2009 0.3054 0.075 Uiso 0.554(6) 1 calc PR A 1 H33C H 1.1892 0.1603 0.3206 0.075 Uiso 0.554(6) 1 calc PR A 1 C31' C 1.2342(4) 0.4569(9) 0.2996(4) 0.052(2) Uani 0.446(6) 1 d P A 2 H31D H 1.2479 0.5009 0.2677 0.078 Uiso 0.446(6) 1 calc PR A 2 H31E H 1.2734 0.4124 0.3198 0.078 Uiso 0.446(6) 1 calc PR A 2 H31F H 1.2162 0.5247 0.3224 0.078 Uiso 0.446(6) 1 calc PR A 2 C32' C 1.2080(4) 0.2399(10) 0.2484(5) 0.066(3) Uani 0.446(6) 1 d P A 2 H32D H 1.2181 0.2794 0.2145 0.100 Uiso 0.446(6) 1 calc PR A 2 H32E H 1.1759 0.1654 0.2409 0.100 Uiso 0.446(6) 1 calc PR A 2 H32F H 1.2499 0.2058 0.2687 0.100 Uiso 0.446(6) 1 calc PR A 2 C33' C 1.1599(4) 0.2834(11) 0.3378(4) 0.065(3) Uani 0.446(6) 1 d P A 2 H33D H 1.1256 0.2126 0.3303 0.097 Uiso 0.446(6) 1 calc PR A 2 H33E H 1.1425 0.3544 0.3595 0.097 Uiso 0.446(6) 1 calc PR A 2 H33F H 1.2010 0.2446 0.3575 0.097 Uiso 0.446(6) 1 calc PR A 2 C34 C 0.80827(13) 0.9096(3) 0.11475(10) 0.0267(5) Uani 1 1 d . . . C35 C 0.81536(15) 1.0069(4) 0.06679(13) 0.0437(8) Uani 1 1 d . . . H35A H 0.8565 1.0645 0.0758 0.052 Uiso 1 1 calc R . . C36 C 0.8220(2) 0.9271(5) 0.01630(14) 0.0595(10) Uani 1 1 d . . . H36A H 0.8456 0.8404 0.0250 0.071 Uiso 1 1 calc R . . H36B H 0.8473 0.9791 -0.0084 0.071 Uiso 1 1 calc R . . C37 C 0.7488(2) 0.9033(5) -0.00878(17) 0.0650(11) Uani 1 1 d . . . H37A H 0.7308 0.8179 0.0043 0.078 Uiso 1 1 calc R . . H37B H 0.7451 0.9005 -0.0485 0.078 Uiso 1 1 calc R . . C38 C 0.7111(2) 1.0266(4) 0.01049(19) 0.0682(12) Uani 1 1 d . . . H38A H 0.6987 1.0899 -0.0198 0.082 Uiso 1 1 calc R . . H38B H 0.6691 0.9973 0.0244 0.082 Uiso 1 1 calc R . . O7 O 0.77341(11) 0.5811(2) 0.14847(7) 0.0342(4) Uani 0.618(5) 1 d PDU B 3 N3 N 0.7674(2) 0.4799(5) 0.0648(2) 0.0276(10) Uani 0.618(5) 1 d PDU B 3 C39 C 0.7380(2) 0.5407(4) 0.10425(17) 0.0265(10) Uani 0.618(5) 1 d PDU B 3 H39A H 0.6905 0.5542 0.0995 0.032 Uiso 0.618(5) 1 calc PR B 3 C40 C 0.7284(4) 0.4331(8) 0.0146(3) 0.0431(18) Uani 0.618(5) 1 d PDU B 3 H40A H 0.6807 0.4575 0.0145 0.065 Uiso 0.618(5) 1 calc PR B 3 H40B H 0.7324 0.3348 0.0119 0.065 Uiso 0.618(5) 1 calc PR B 3 H40C H 0.7459 0.4758 -0.0161 0.065 Uiso 0.618(5) 1 calc PR B 3 C41 C 0.8415(2) 0.4563(8) 0.0703(3) 0.0625(19) Uani 0.618(5) 1 d PDU B 3 H41A H 0.8626 0.4930 0.1047 0.094 Uiso 0.618(5) 1 calc PR B 3 H41B H 0.8604 0.5013 0.0407 0.094 Uiso 0.618(5) 1 calc PR B 3 H41C H 0.8504 0.3591 0.0690 0.094 Uiso 0.618(5) 1 calc PR B 3 O7' O 0.77341(11) 0.5811(2) 0.14847(7) 0.0342(4) Uani 0.382(5) 1 d PDU B 4 N3' N 0.7395(4) 0.4913(9) 0.0658(3) 0.0276(16) Uani 0.382(5) 1 d PDU B 4 C39' C 0.7858(4) 0.5598(7) 0.0997(2) 0.0280(15) Uani 0.382(5) 1 d PDU B 4 H39B H 0.8265 0.5914 0.0880 0.034 Uiso 0.382(5) 1 calc PR B 4 C40' C 0.7468(8) 0.4697(16) 0.0080(5) 0.051(3) Uani 0.382(5) 1 d PDU B 4 H40D H 0.7880 0.5147 -0.0005 0.076 Uiso 0.382(5) 1 calc PR B 4 H40E H 0.7074 0.5075 -0.0145 0.076 Uiso 0.382(5) 1 calc PR B 4 H40F H 0.7498 0.3727 0.0009 0.076 Uiso 0.382(5) 1 calc PR B 4 C41' C 0.6804(3) 0.4283(8) 0.0861(3) 0.0290(16) Uani 0.382(5) 1 d PDU B 4 H41D H 0.6830 0.4437 0.1249 0.044 Uiso 0.382(5) 1 calc PR B 4 H41E H 0.6804 0.3310 0.0790 0.044 Uiso 0.382(5) 1 calc PR B 4 H41F H 0.6387 0.4685 0.0679 0.044 Uiso 0.382(5) 1 calc PR B 4 O8 O 0.8866(4) 0.3342(9) 0.0618(4) 0.077(2) Uani 0.382(4) 1 d PDU C 5 N4 N 0.9751(4) 0.2060(8) 0.1052(3) 0.0494(17) Uani 0.382(4) 1 d PDU C 5 C42 C 0.9234(4) 0.2962(9) 0.1045(4) 0.055(2) Uani 0.382(4) 1 d PDU C 5 H42A H 0.9143 0.3330 0.1378 0.066 Uiso 0.382(4) 1 calc PR C 5 C43 C 1.0192(8) 0.165(2) 0.1551(6) 0.062(4) Uani 0.382(4) 1 d PDU C 5 H43A H 0.9962 0.1844 0.1865 0.092 Uiso 0.382(4) 1 calc PR C 5 H43B H 1.0619 0.2146 0.1578 0.092 Uiso 0.382(4) 1 calc PR C 5 H43C H 1.0284 0.0676 0.1537 0.092 Uiso 0.382(4) 1 calc PR C 5 C44 C 0.9930(7) 0.1340(14) 0.0568(5) 0.052(3) Uani 0.382(4) 1 d PDU C 5 H44 H 0.9616 0.1693 0.0268 0.079 Uiso 0.382(4) 1 d PR C 5 H44B H 0.9993 0.0369 0.0519 0.079 Uiso 0.382(4) 1 d PR C 5 H44C H 1.0367 0.1801 0.0579 0.079 Uiso 0.382(4) 1 d PR C 5 O8' O 0.9465(3) 0.1735(7) 0.0374(2) 0.0842(17) Uani 0.618(4) 1 d PDU C 6 N4' N 1.0397(2) 0.1694(5) 0.10317(19) 0.0432(11) Uani 0.618(4) 1 d PDU C 6 C42' C 1.0089(4) 0.1699(10) 0.0499(4) 0.058(2) Uani 0.618(4) 1 d PDU C 6 H42B H 1.0369 0.1674 0.0219 0.069 Uiso 0.618(4) 1 calc PR C 6 C43' C 1.1140(3) 0.1724(7) 0.1143(3) 0.0604(17) Uani 0.618(4) 1 d PDU C 6 H43D H 1.1334 0.1672 0.0804 0.091 Uiso 0.618(4) 1 calc PR C 6 H43E H 1.1297 0.0954 0.1371 0.091 Uiso 0.618(4) 1 calc PR C 6 H43F H 1.1284 0.2566 0.1329 0.091 Uiso 0.618(4) 1 calc PR C 6 C44' C 0.9975(5) 0.1769(15) 0.1473(4) 0.069(3) Uani 0.618(4) 1 d PDU C 6 H44D H 0.9496 0.1741 0.1324 0.103 Uiso 0.618(4) 1 calc PR C 6 H44E H 1.0070 0.2613 0.1672 0.103 Uiso 0.618(4) 1 calc PR C 6 H44F H 1.0079 0.1002 0.1717 0.103 Uiso 0.618(4) 1 calc PR C 6 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 0.01800(15) 0.01911(16) 0.01626(15) 0.00105(10) 0.00076(11) 0.00027(10) Cu2 0.01699(15) 0.02326(17) 0.01941(16) 0.00426(11) 0.00132(11) -0.00079(11) O1 0.0206(8) 0.0238(9) 0.0187(8) 0.0046(7) -0.0003(7) -0.0025(7) O2 0.0202(8) 0.0211(9) 0.0197(8) 0.0028(7) 0.0002(7) -0.0010(6) O3 0.0209(8) 0.0325(10) 0.0217(9) 0.0056(7) 0.0009(7) 0.0033(7) O4 0.0224(8) 0.0344(11) 0.0330(10) 0.0141(8) 0.0018(8) -0.0002(8) O5 0.0241(8) 0.0274(10) 0.0248(9) 0.0080(7) 0.0031(7) 0.0021(7) O6 0.0502(13) 0.0402(13) 0.0634(16) 0.0236(12) -0.0102(12) 0.0004(11) N1 0.0194(9) 0.0216(11) 0.0171(9) -0.0013(8) 0.0007(8) 0.0038(8) N2 0.0171(9) 0.0224(10) 0.0224(10) 0.0030(8) 0.0024(8) -0.0024(8) C1 0.0178(10) 0.0187(11) 0.0177(11) -0.0010(9) 0.0024(9) 0.0033(9) C2 0.0222(11) 0.0208(12) 0.0153(10) 0.0003(9) 0.0010(9) 0.0035(9) C3 0.0186(10) 0.0207(12) 0.0212(11) 0.0010(9) -0.0024(9) 0.0017(9) C4 0.0199(11) 0.0211(12) 0.0235(12) 0.0019(10) 0.0014(9) 0.0001(9) C5 0.0216(11) 0.0236(12) 0.0201(11) 0.0034(9) -0.0006(9) 0.0000(9) C6 0.0176(10) 0.0224(12) 0.0175(11) 0.0030(9) 0.0003(9) 0.0034(9) C7 0.0238(11) 0.0243(12) 0.0178(11) 0.0034(9) -0.0019(9) -0.0009(9) C8 0.0317(13) 0.0361(15) 0.0192(12) 0.0037(11) 0.0027(10) -0.0017(11) C9 0.0407(15) 0.0237(13) 0.0232(12) 0.0051(10) -0.0008(11) 0.0058(11) C10 0.0297(13) 0.0324(15) 0.0264(13) 0.0089(11) -0.0071(11) -0.0045(11) C11 0.0271(12) 0.0233(13) 0.0238(12) 0.0047(10) -0.0011(10) -0.0023(10) C12 0.0337(14) 0.0293(14) 0.0277(13) 0.0055(11) 0.0050(11) -0.0058(11) C13 0.0446(16) 0.0261(15) 0.0322(15) -0.0002(11) 0.0020(13) -0.0032(12) C14 0.0288(13) 0.0374(17) 0.0404(16) 0.0111(13) -0.0057(12) -0.0094(12) C15 0.0214(11) 0.0231(12) 0.0178(11) 0.0036(9) 0.0033(9) 0.0029(9) C16 0.0220(11) 0.0250(12) 0.0166(11) -0.0019(9) 0.0006(9) 0.0012(9) C17 0.0217(11) 0.0218(12) 0.0170(11) -0.0006(9) -0.0006(9) -0.0019(9) C18 0.0178(10) 0.0237(12) 0.0211(11) 0.0040(9) 0.0032(9) -0.0003(9) C19 0.0191(10) 0.0201(12) 0.0203(11) 0.0028(9) 0.0007(9) -0.0010(9) C20 0.0184(10) 0.0214(12) 0.0219(11) -0.0026(9) 0.0010(9) -0.0008(9) C21 0.0233(11) 0.0197(12) 0.0242(12) 0.0022(9) 0.0020(10) 0.0015(9) C22 0.0188(11) 0.0217(12) 0.0313(13) -0.0008(10) 0.0031(10) 0.0013(9) C23 0.0205(11) 0.0231(13) 0.0322(13) -0.0051(10) 0.0073(10) -0.0014(9) C24 0.0226(11) 0.0230(12) 0.0213(11) -0.0056(9) 0.0037(9) -0.0042(9) C25 0.0215(11) 0.0214(12) 0.0196(11) -0.0042(9) 0.0001(9) -0.0024(9) C26 0.0280(12) 0.0286(14) 0.0242(12) -0.0004(10) 0.0059(10) -0.0032(10) C27 0.0350(15) 0.0493(19) 0.0332(15) 0.0036(13) 0.0164(12) -0.0015(13) C28 0.0404(15) 0.0308(15) 0.0286(14) 0.0043(11) 0.0104(12) -0.0049(12) C29 0.0421(16) 0.0471(19) 0.0217(13) -0.0031(12) 0.0049(12) -0.0100(14) C30 0.0225(12) 0.0282(14) 0.0396(15) 0.0083(12) 0.0047(11) 0.0057(10) C31 0.042(3) 0.061(4) 0.043(4) -0.007(3) -0.013(3) 0.019(3) C32 0.024(2) 0.047(4) 0.047(3) 0.012(3) 0.006(2) 0.013(2) C33 0.025(3) 0.038(3) 0.087(6) 0.030(3) 0.008(3) 0.009(2) C31' 0.028(3) 0.058(5) 0.065(5) 0.018(4) -0.013(4) -0.003(3) C32' 0.037(4) 0.054(6) 0.105(8) -0.010(5) -0.003(5) 0.024(4) C33' 0.022(3) 0.098(8) 0.072(7) 0.050(6) -0.001(4) 0.016(4) C34 0.0287(12) 0.0270(13) 0.0244(12) 0.0070(10) 0.0029(10) -0.0036(10) C35 0.0322(14) 0.056(2) 0.0422(17) 0.0264(15) 0.0010(13) -0.0051(14) C36 0.061(2) 0.081(3) 0.0378(18) 0.0142(18) 0.0105(17) 0.010(2) C37 0.070(3) 0.072(3) 0.054(2) -0.004(2) 0.013(2) -0.025(2) C38 0.056(2) 0.056(3) 0.083(3) 0.015(2) -0.026(2) -0.0052(19) O7 0.0536(12) 0.0256(10) 0.0225(9) -0.0024(8) 0.0013(9) 0.0001(9) N3 0.018(2) 0.035(2) 0.0292(19) -0.0097(16) -0.0004(19) 0.0057(19) C39 0.023(2) 0.0231(19) 0.032(2) -0.0030(17) -0.0012(17) 0.0036(16) C40 0.042(3) 0.051(4) 0.034(3) -0.018(3) -0.003(3) 0.007(3) C41 0.031(3) 0.101(5) 0.055(3) -0.035(3) 0.003(2) 0.004(3) O7' 0.0536(12) 0.0256(10) 0.0225(9) -0.0024(8) 0.0013(9) 0.0001(9) N3' 0.026(3) 0.033(3) 0.023(3) -0.006(2) 0.002(3) 0.006(3) C39' 0.028(3) 0.026(3) 0.030(3) 0.001(2) 0.006(3) 0.002(2) C40' 0.064(6) 0.061(6) 0.030(4) -0.009(4) 0.018(4) -0.006(5) C41' 0.027(3) 0.030(4) 0.029(3) -0.005(3) -0.001(3) 0.001(3) O8 0.061(4) 0.068(5) 0.099(6) -0.011(4) 0.003(4) 0.001(4) N4 0.050(3) 0.046(3) 0.050(3) -0.002(3) -0.002(3) -0.007(3) C42 0.044(4) 0.053(5) 0.069(5) -0.021(4) 0.007(4) -0.002(4) C43 0.067(7) 0.059(6) 0.057(6) 0.001(5) 0.002(5) 0.016(6) C44 0.050(5) 0.060(6) 0.047(5) 0.002(4) 0.003(4) 0.007(5) O8' 0.075(3) 0.100(4) 0.078(3) 0.021(3) 0.015(3) -0.016(3) N4' 0.043(2) 0.039(2) 0.047(2) -0.0037(19) 0.0044(19) -0.0053(18) C42' 0.051(4) 0.064(4) 0.058(4) 0.003(3) 0.011(3) -0.010(3) C43' 0.058(3) 0.050(3) 0.070(4) -0.014(3) -0.006(3) 0.001(3) C44' 0.069(5) 0.081(5) 0.058(5) -0.012(4) 0.016(4) -0.011(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O1 1.8967(17) . ? Cu1 N1 1.929(2) . ? Cu1 O2 1.9408(17) . ? Cu1 O5 1.9585(18) . ? Cu2 O3 1.9072(18) . ? Cu2 N2 1.915(2) . ? Cu2 O4 1.9536(18) . ? Cu2 O2 1.9699(17) . ? O1 C1 1.314(3) . ? O2 C17 1.431(3) . ? O3 C25 1.309(3) . ? O4 C34 1.262(3) . ? O5 C34 1.248(3) . ? O6 C35 1.427(4) . ? O6 C38 1.435(4) . ? N1 C15 1.285(3) . ? N1 C16 1.461(3) . ? N2 C19 1.293(3) . ? N2 C18 1.462(3) . ? C1 C6 1.425(3) . ? C1 C2 1.432(3) . ? C2 C3 1.391(3) . ? C2 C7 1.533(3) . ? C3 C4 1.406(3) . ? C3 H3A 0.9300 . ? C4 C5 1.379(3) . ? C4 C11 1.537(3) . ? C5 C6 1.407(3) . ? C5 H5A 0.9300 . ? C6 C15 1.441(3) . ? C7 C10 1.532(3) . ? C7 C8 1.535(4) . ? C7 C9 1.537(4) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 C14 1.527(4) . ? C11 C12 1.534(4) . ? C11 C13 1.541(4) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9300 . ? C16 C17 1.533(3) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C18 1.519(3) . ? C17 H17A 0.9800 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 C20 1.442(3) . ? C19 H19A 0.9300 . ? C20 C21 1.406(3) . ? C20 C25 1.420(3) . ? C21 C22 1.376(3) . ? C21 H21A 0.9300 . ? C22 C23 1.403(4) . ? C22 C30 1.532(3) . ? C23 C24 1.384(4) . ? C23 H23A 0.9300 . ? C24 C25 1.433(3) . ? C24 C26 1.540(4) . ? C26 C28 1.530(4) . ? C26 C29 1.532(4) . ? C26 C27 1.539(4) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 C32' 1.494(9) . ? C30 C31 1.508(7) . ? C30 C33 1.523(6) . ? C30 C32 1.538(6) . ? C30 C31' 1.560(8) . ? C30 C33' 1.593(9) . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C31' H31D 0.9600 . ? C31' H31E 0.9600 . ? C31' H31F 0.9600 . ? C32' H32D 0.9600 . ? C32' H32E 0.9600 . ? C32' H32F 0.9600 . ? C33' H33D 0.9600 . ? C33' H33E 0.9600 . ? C33' H33F 0.9600 . ? C34 C35 1.530(4) . ? C35 C36 1.482(5) . ? C35 H35A 0.9800 . ? C36 C37 1.501(5) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 C38 1.512(6) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? O7 C39 1.273(4) . ? N3 C39 1.327(6) . ? N3 C40 1.437(7) . ? N3 C41 1.453(6) . ? C39 H39A 0.9300 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? N3' C39' 1.328(10) . ? N3' C41' 1.450(9) . ? N3' C40' 1.459(12) . ? C39' H39B 0.9300 . ? C40' H40D 0.9600 . ? C40' H40E 0.9600 . ? C40' H40F 0.9600 . ? C41' H41D 0.9600 . ? C41' H41E 0.9600 . ? C41' H41F 0.9600 . ? O8 C42 1.249(8) . ? N4 C42 1.334(10) . ? N4 C44 1.460(12) . ? N4 C43 1.461(12) . ? C42 H42A 0.9300 . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C44 H44 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? O8' C42' 1.217(7) . ? O8' H44 0.4203 . ? N4' C42' 1.369(9) . ? N4' C43' 1.442(7) . ? N4' C44' 1.444(9) . ? N4' H44C 1.1119 . ? C42' H44 1.0201 . ? C42' H44B 1.3056 . ? C42' H44C 0.5619 . ? C42' H42B 0.9300 . ? C43' H43D 0.9600 . ? C43' H43E 0.9600 . ? C43' H43F 0.9600 . ? C44' H44D 0.9600 . ? C44' H44E 0.9600 . ? C44' H44F 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 N1 91.42(8) . . ? O1 Cu1 O2 175.00(7) . . ? N1 Cu1 O2 85.22(8) . . ? O1 Cu1 O5 88.60(7) . . ? N1 Cu1 O5 168.54(8) . . ? O2 Cu1 O5 93.95(7) . . ? O3 Cu2 N2 92.40(8) . . ? O3 Cu2 O4 89.54(8) . . ? N2 Cu2 O4 177.70(9) . . ? O3 Cu2 O2 170.50(7) . . ? N2 Cu2 O2 85.06(8) . . ? O4 Cu2 O2 92.83(8) . . ? C1 O1 Cu1 125.37(14) . . ? C17 O2 Cu1 111.61(13) . . ? C17 O2 Cu2 111.33(14) . . ? Cu1 O2 Cu2 105.48(8) . . ? C25 O3 Cu2 127.18(16) . . ? C34 O4 Cu2 126.69(17) . . ? C34 O5 Cu1 130.30(16) . . ? C35 O6 C38 108.2(3) . . ? C15 N1 C16 123.2(2) . . ? C15 N1 Cu1 124.60(17) . . ? C16 N1 Cu1 111.63(15) . . ? C19 N2 C18 120.9(2) . . ? C19 N2 Cu2 127.26(17) . . ? C18 N2 Cu2 111.79(15) . . ? O1 C1 C6 123.1(2) . . ? O1 C1 C2 118.9(2) . . ? C6 C1 C2 117.9(2) . . ? C3 C2 C1 118.0(2) . . ? C3 C2 C7 121.7(2) . . ? C1 C2 C7 120.2(2) . . ? C2 C3 C4 124.5(2) . . ? C2 C3 H3A 117.7 . . ? C4 C3 H3A 117.7 . . ? C5 C4 C3 116.5(2) . . ? C5 C4 C11 122.2(2) . . ? C3 C4 C11 121.1(2) . . ? C4 C5 C6 122.2(2) . . ? C4 C5 H5A 118.9 . . ? C6 C5 H5A 118.9 . . ? C5 C6 C1 120.5(2) . . ? C5 C6 C15 117.3(2) . . ? C1 C6 C15 122.2(2) . . ? C10 C7 C2 112.3(2) . . ? C10 C7 C8 107.3(2) . . ? C2 C7 C8 111.0(2) . . ? C10 C7 C9 107.5(2) . . ? C2 C7 C9 108.8(2) . . ? C8 C7 C9 109.8(2) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C14 C11 C12 108.6(2) . . ? C14 C11 C4 112.4(2) . . ? C12 C11 C4 111.2(2) . . ? C14 C11 C13 108.0(2) . . ? C12 C11 C13 109.2(2) . . ? C4 C11 C13 107.3(2) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N1 C15 C6 124.5(2) . . ? N1 C15 H15A 117.8 . . ? C6 C15 H15A 117.8 . . ? N1 C16 C17 106.32(19) . . ? N1 C16 H16A 110.5 . . ? C17 C16 H16A 110.5 . . ? N1 C16 H16B 110.5 . . ? C17 C16 H16B 110.5 . . ? H16A C16 H16B 108.7 . . ? O2 C17 C18 109.90(19) . . ? O2 C17 C16 109.30(18) . . ? C18 C17 C16 110.2(2) . . ? O2 C17 H17A 109.1 . . ? C18 C17 H17A 109.1 . . ? C16 C17 H17A 109.1 . . ? N2 C18 C17 107.42(19) . . ? N2 C18 H18A 110.2 . . ? C17 C18 H18A 110.2 . . ? N2 C18 H18B 110.2 . . ? C17 C18 H18B 110.2 . . ? H18A C18 H18B 108.5 . . ? N2 C19 C20 124.1(2) . . ? N2 C19 H19A 117.9 . . ? C20 C19 H19A 117.9 . . ? C21 C20 C25 121.1(2) . . ? C21 C20 C19 115.6(2) . . ? C25 C20 C19 123.1(2) . . ? C22 C21 C20 121.8(2) . . ? C22 C21 H21A 119.1 . . ? C20 C21 H21A 119.1 . . ? C21 C22 C23 116.4(2) . . ? C21 C22 C30 121.4(2) . . ? C23 C22 C30 122.2(2) . . ? C24 C23 C22 124.8(2) . . ? C24 C23 H23A 117.6 . . ? C22 C23 H23A 117.6 . . ? C23 C24 C25 118.2(2) . . ? C23 C24 C26 121.7(2) . . ? C25 C24 C26 120.1(2) . . ? O3 C25 C20 123.0(2) . . ? O3 C25 C24 119.6(2) . . ? C20 C25 C24 117.4(2) . . ? C28 C26 C29 110.3(2) . . ? C28 C26 C27 107.2(2) . . ? C29 C26 C27 106.9(2) . . ? C28 C26 C24 111.0(2) . . ? C29 C26 C24 109.4(2) . . ? C27 C26 C24 112.1(2) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C26 C29 H29A 109.5 . . ? C26 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C26 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C32' C30 C31 138.1(4) . . ? C32' C30 C33 65.4(5) . . ? C31 C30 C33 112.2(5) . . ? C32' C30 C22 111.8(4) . . ? C31 C30 C22 108.6(3) . . ? C33 C30 C22 107.7(3) . . ? C32' C30 C32 44.0(5) . . ? C31 C30 C32 109.4(4) . . ? C33 C30 C32 107.2(4) . . ? C22 C30 C32 111.8(3) . . ? C32' C30 C31' 108.0(5) . . ? C31 C30 C31' 46.1(4) . . ? C33 C30 C31' 141.9(4) . . ? C22 C30 C31' 109.2(3) . . ? C32 C30 C31' 66.8(4) . . ? C32' C30 C33' 110.1(6) . . ? C31 C30 C33' 61.7(5) . . ? C33 C30 C33' 51.8(5) . . ? C22 C30 C33' 113.3(3) . . ? C32 C30 C33' 134.4(4) . . ? C31' C30 C33' 103.9(5) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C30 C33 H33A 109.5 . . ? C30 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C30 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C30 C31' H31D 109.5 . . ? C30 C31' H31E 109.5 . . ? H31D C31' H31E 109.5 . . ? C30 C31' H31F 109.5 . . ? H31D C31' H31F 109.5 . . ? H31E C31' H31F 109.5 . . ? C30 C32' H32D 109.5 . . ? C30 C32' H32E 109.5 . . ? H32D C32' H32E 109.5 . . ? C30 C32' H32F 109.5 . . ? H32D C32' H32F 109.5 . . ? H32E C32' H32F 109.5 . . ? C30 C33' H33D 109.5 . . ? C30 C33' H33E 109.5 . . ? H33D C33' H33E 109.5 . . ? C30 C33' H33F 109.5 . . ? H33D C33' H33F 109.5 . . ? H33E C33' H33F 109.5 . . ? O5 C34 O4 127.9(2) . . ? O5 C34 C35 117.0(2) . . ? O4 C34 C35 115.1(2) . . ? O6 C35 C36 105.3(3) . . ? O6 C35 C34 113.2(2) . . ? C36 C35 C34 110.4(3) . . ? O6 C35 H35A 109.3 . . ? C36 C35 H35A 109.3 . . ? C34 C35 H35A 109.3 . . ? C35 C36 C37 104.1(3) . . ? C35 C36 H36A 110.9 . . ? C37 C36 H36A 110.9 . . ? C35 C36 H36B 110.9 . . ? C37 C36 H36B 110.9 . . ? H36A C36 H36B 109.0 . . ? C36 C37 C38 103.1(3) . . ? C36 C37 H37A 111.2 . . ? C38 C37 H37A 111.2 . . ? C36 C37 H37B 111.2 . . ? C38 C37 H37B 111.2 . . ? H37A C37 H37B 109.1 . . ? O6 C38 C37 107.7(3) . . ? O6 C38 H38A 110.2 . . ? C37 C38 H38A 110.2 . . ? O6 C38 H38B 110.2 . . ? C37 C38 H38B 110.2 . . ? H38A C38 H38B 108.5 . . ? C39 N3 C40 122.4(5) . . ? C39 N3 C41 121.4(4) . . ? C40 N3 C41 116.3(5) . . ? O7 C39 N3 121.5(4) . . ? O7 C39 H39A 119.3 . . ? N3 C39 H39A 119.3 . . ? N3 C40 H40A 109.5 . . ? N3 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? N3 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? N3 C41 H41A 109.5 . . ? N3 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? N3 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C39' N3' C41' 120.2(7) . . ? C39' N3' C40' 122.6(9) . . ? C41' N3' C40' 117.1(8) . . ? N3' C39' H39B 120.8 . . ? N3' C40' H40D 109.5 . . ? N3' C40' H40E 109.5 . . ? H40D C40' H40E 109.5 . . ? N3' C40' H40F 109.5 . . ? H40D C40' H40F 109.5 . . ? H40E C40' H40F 109.5 . . ? N3' C41' H41D 109.5 . . ? N3' C41' H41E 109.5 . . ? H41D C41' H41E 109.5 . . ? N3' C41' H41F 109.5 . . ? H41D C41' H41F 109.5 . . ? H41E C41' H41F 109.5 . . ? C42 N4 C44 124.3(8) . . ? C42 N4 C43 123.7(9) . . ? C44 N4 C43 112.0(9) . . ? O8 C42 N4 123.9(9) . . ? O8 C42 H42A 118.1 . . ? N4 C42 H42A 118.1 . . ? N4 C43 H43A 109.5 . . ? N4 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? N4 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? N4 C44 H44 105.0 . . ? N4 C44 H44B 128.2 . . ? H44 C44 H44B 109.5 . . ? N4 C44 H44C 93.4 . . ? H44 C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C42' O8' H44 52.9 . . ? C42' N4' C43' 119.3(5) . . ? C42' N4' C44' 119.7(6) . . ? C43' N4' C44' 120.8(6) . . ? C42' N4' H44C 23.4 . . ? C43' N4' H44C 96.4 . . ? C44' N4' H44C 141.7 . . ? O8' C42' N4' 122.9(8) . . ? O8' C42' H44 19.2 . . ? N4' C42' H44 142.0 . . ? O8' C42' H44B 84.0 . . ? N4' C42' H44B 90.4 . . ? H44 C42' H44B 83.8 . . ? O8' C42' H44C 166.7 . . ? N4' C42' H44C 51.7 . . ? H44 C42' H44C 163.8 . . ? H44B C42' H44C 107.3 . . ? O8' C42' H42B 118.6 . . ? N4' C42' H42B 118.6 . . ? H44 C42' H42B 99.4 . . ? H44B C42' H42B 95.9 . . ? H44C C42' H42B 68.3 . . ? N4' C43' H43D 109.5 . . ? N4' C43' H43E 109.5 . . ? H43D C43' H43E 109.5 . . ? N4' C43' H43F 109.5 . . ? H43D C43' H43F 109.5 . . ? H43E C43' H43F 109.5 . . ? N4' C44' H44D 109.5 . . ? N4' C44' H44E 109.5 . . ? H44D C44' H44E 109.5 . . ? N4' C44' H44F 109.5 . . ? H44D C44' H44F 109.5 . . ? H44E C44' H44F 109.5 . . ? 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 Cu1 O1 C1 -30.20(19) . . . . ? O2 Cu1 O1 C1 -77.9(9) . . . . ? O5 Cu1 O1 C1 161.26(19) . . . . ? O1 Cu1 O2 C17 57.5(9) . . . . ? N1 Cu1 O2 C17 9.64(15) . . . . ? O5 Cu1 O2 C17 178.18(15) . . . . ? O1 Cu1 O2 Cu2 179(16) . . . . ? N1 Cu1 O2 Cu2 130.68(9) . . . . ? O5 Cu1 O2 Cu2 -60.78(9) . . . . ? O3 Cu2 O2 C17 -68.0(5) . . . . ? N2 Cu2 O2 C17 6.86(14) . . . . ? O4 Cu2 O2 C17 -172.22(14) . . . . ? O3 Cu2 O2 Cu1 170.8(4) . . . . ? N2 Cu2 O2 Cu1 -114.36(9) . . . . ? O4 Cu2 O2 Cu1 66.56(9) . . . . ? N2 Cu2 O3 C25 -19.1(2) . . . . ? O4 Cu2 O3 C25 159.6(2) . . . . ? O2 Cu2 O3 C25 55.1(5) . . . . ? O3 Cu2 O4 C34 147.9(2) . . . . ? N2 Cu2 O4 C34 -65(2) . . . . ? O2 Cu2 O4 C34 -41.3(2) . . . . ? O1 Cu1 O5 C34 -157.5(2) . . . . ? N1 Cu1 O5 C34 112.2(4) . . . . ? O2 Cu1 O5 C34 26.8(2) . . . . ? O1 Cu1 N1 C15 28.3(2) . . . . ? O2 Cu1 N1 C15 -155.4(2) . . . . ? O5 Cu1 N1 C15 118.2(4) . . . . ? O1 Cu1 N1 C16 -160.51(16) . . . . ? O2 Cu1 N1 C16 15.78(15) . . . . ? O5 Cu1 N1 C16 -70.5(4) . . . . ? O3 Cu2 N2 C19 9.7(2) . . . . ? O4 Cu2 N2 C19 -137.7(19) . . . . ? O2 Cu2 N2 C19 -161.2(2) . . . . ? O3 Cu2 N2 C18 -172.17(16) . . . . ? O4 Cu2 N2 C18 40(2) . . . . ? O2 Cu2 N2 C18 17.00(16) . . . . ? Cu1 O1 C1 C6 18.2(3) . . . . ? Cu1 O1 C1 C2 -163.86(16) . . . . ? O1 C1 C2 C3 175.0(2) . . . . ? C6 C1 C2 C3 -6.9(3) . . . . ? O1 C1 C2 C7 -6.1(3) . . . . ? C6 C1 C2 C7 171.9(2) . . . . ? C1 C2 C3 C4 3.6(4) . . . . ? C7 C2 C3 C4 -175.2(2) . . . . ? C2 C3 C4 C5 1.4(4) . . . . ? C2 C3 C4 C11 -174.5(2) . . . . ? C3 C4 C5 C6 -2.9(4) . . . . ? C11 C4 C5 C6 172.9(2) . . . . ? C4 C5 C6 C1 -0.5(4) . . . . ? C4 C5 C6 C15 176.4(2) . . . . ? O1 C1 C6 C5 -176.5(2) . . . . ? C2 C1 C6 C5 5.6(3) . . . . ? O1 C1 C6 C15 6.7(4) . . . . ? C2 C1 C6 C15 -171.2(2) . . . . ? C3 C2 C7 C10 0.8(3) . . . . ? C1 C2 C7 C10 -178.0(2) . . . . ? C3 C2 C7 C8 -119.4(3) . . . . ? C1 C2 C7 C8 61.9(3) . . . . ? C3 C2 C7 C9 119.7(2) . . . . ? C1 C2 C7 C9 -59.1(3) . . . . ? C5 C4 C11 C14 153.3(3) . . . . ? C3 C4 C11 C14 -31.1(3) . . . . ? C5 C4 C11 C12 31.3(3) . . . . ? C3 C4 C11 C12 -153.1(2) . . . . ? C5 C4 C11 C13 -88.1(3) . . . . ? C3 C4 C11 C13 87.5(3) . . . . ? C16 N1 C15 C6 175.3(2) . . . . ? Cu1 N1 C15 C6 -14.5(3) . . . . ? C5 C6 C15 N1 174.6(2) . . . . ? C1 C6 C15 N1 -8.5(4) . . . . ? C15 N1 C16 C17 135.9(2) . . . . ? Cu1 N1 C16 C17 -35.5(2) . . . . ? Cu1 O2 C17 C18 89.44(18) . . . . ? Cu2 O2 C17 C18 -28.1(2) . . . . ? Cu1 O2 C17 C16 -31.6(2) . . . . ? Cu2 O2 C17 C16 -149.15(15) . . . . ? N1 C16 C17 O2 43.1(2) . . . . ? N1 C16 C17 C18 -77.8(2) . . . . ? C19 N2 C18 C17 142.7(2) . . . . ? Cu2 N2 C18 C17 -35.6(2) . . . . ? O2 C17 C18 N2 41.1(2) . . . . ? C16 C17 C18 N2 161.57(18) . . . . ? C18 N2 C19 C20 -177.0(2) . . . . ? Cu2 N2 C19 C20 1.1(3) . . . . ? N2 C19 C20 C21 166.9(2) . . . . ? N2 C19 C20 C25 -8.1(4) . . . . ? C25 C20 C21 C22 1.2(4) . . . . ? C19 C20 C21 C22 -174.0(2) . . . . ? C20 C21 C22 C23 -3.8(4) . . . . ? C20 C21 C22 C30 174.3(2) . . . . ? C21 C22 C23 C24 1.8(4) . . . . ? C30 C22 C23 C24 -176.3(2) . . . . ? C22 C23 C24 C25 2.7(4) . . . . ? C22 C23 C24 C26 -179.5(2) . . . . ? Cu2 O3 C25 C20 17.8(3) . . . . ? Cu2 O3 C25 C24 -162.11(17) . . . . ? C21 C20 C25 O3 -176.5(2) . . . . ? C19 C20 C25 O3 -1.7(4) . . . . ? C21 C20 C25 C24 3.4(3) . . . . ? C19 C20 C25 C24 178.2(2) . . . . ? C23 C24 C25 O3 174.7(2) . . . . ? C26 C24 C25 O3 -3.1(3) . . . . ? C23 C24 C25 C20 -5.2(3) . . . . ? C26 C24 C25 C20 177.0(2) . . . . ? C23 C24 C26 C28 -117.2(3) . . . . ? C25 C24 C26 C28 60.6(3) . . . . ? C23 C24 C26 C29 121.0(3) . . . . ? C25 C24 C26 C29 -61.3(3) . . . . ? C23 C24 C26 C27 2.6(3) . . . . ? C25 C24 C26 C27 -179.7(2) . . . . ? C21 C22 C30 C32' 123.3(5) . . . . ? C23 C22 C30 C32' -58.7(6) . . . . ? C21 C22 C30 C31 -68.3(4) . . . . ? C23 C22 C30 C31 109.7(4) . . . . ? C21 C22 C30 C33 53.4(5) . . . . ? C23 C22 C30 C33 -128.6(4) . . . . ? C21 C22 C30 C32 170.9(4) . . . . ? C23 C22 C30 C32 -11.1(4) . . . . ? C21 C22 C30 C31' -117.2(5) . . . . ? C23 C22 C30 C31' 60.8(5) . . . . ? C21 C22 C30 C33' -1.8(6) . . . . ? C23 C22 C30 C33' 176.2(5) . . . . ? Cu1 O5 C34 O4 3.8(4) . . . . ? Cu1 O5 C34 C35 -177.3(2) . . . . ? Cu2 O4 C34 O5 5.5(4) . . . . ? Cu2 O4 C34 C35 -173.4(2) . . . . ? C38 O6 C35 C36 27.2(4) . . . . ? C38 O6 C35 C34 -93.5(3) . . . . ? O5 C34 C35 O6 18.2(4) . . . . ? O4 C34 C35 O6 -162.8(3) . . . . ? O5 C34 C35 C36 -99.5(3) . . . . ? O4 C34 C35 C36 79.5(3) . . . . ? O6 C35 C36 C37 -35.0(4) . . . . ? C34 C35 C36 C37 87.5(3) . . . . ? C35 C36 C37 C38 28.8(4) . . . . ? C35 O6 C38 C37 -8.6(4) . . . . ? C36 C37 C38 O6 -13.0(4) . . . . ? C40 N3 C39 O7 179.8(5) . . . . ? C41 N3 C39 O7 0.1(8) . . . . ? C44 N4 C42 O8 -3.6(16) . . . . ? C43 N4 C42 O8 178.3(13) . . . . ? C43' N4' C42' O8' -176.7(8) . . . . ? C44' N4' C42' O8' -1.6(13) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.57 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.934 _refine_diff_density_min -0.728 _refine_diff_density_rms 0.124 # Attachment '51.cif' data_r80726d1 _database_code_depnum_ccdc_archive 'CCDC 697013' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C43 H58.50 Cu2 N3 O6' _chemical_formula_sum 'C43 H58.50 Cu2 N3 O6' _chemical_formula_weight 840.51 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.615(3) _cell_length_b 16.617(3) _cell_length_c 17.076(3) _cell_angle_alpha 102.19(3) _cell_angle_beta 99.22(3) _cell_angle_gamma 106.83(3) _cell_volume 4285.5(15) _cell_formula_units_Z 4 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 9550 _cell_measurement_theta_min 1.945 _cell_measurement_theta_max 27.495 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.303 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1774 _exptl_absorpt_coefficient_mu 1.040 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.8189 _exptl_absorpt_correction_T_max 0.8853 _exptl_absorpt_process_details crystalclear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type 'rigaku saturn' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 24573 _diffrn_reflns_av_R_equivalents 0.0807 _diffrn_reflns_av_sigmaI/netI 0.1481 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.26 _diffrn_reflns_theta_max 25.02 _reflns_number_total 14922 _reflns_number_gt 10358 _reflns_threshold_expression >2sigma(I) _computing_data_collection crystalclear _computing_cell_refinement crystalclear _computing_data_reduction crystalclear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0901P)^2^+9.0718P] 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 14922 _refine_ls_number_parameters 1028 _refine_ls_number_restraints 72 _refine_ls_R_factor_all 0.1077 _refine_ls_R_factor_gt 0.0809 _refine_ls_wR_factor_ref 0.2307 _refine_ls_wR_factor_gt 0.2170 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.081 _refine_ls_shift/su_max 0.002 _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 Cu4 Cu 0.95470(4) 0.94108(5) 0.36231(5) 0.0185(2) Uani 1 1 d . . . Cu2 Cu 0.59864(4) 0.61277(5) 0.03631(5) 0.0212(2) Uani 1 1 d . . . Cu3 Cu 0.73096(4) 0.90004(5) 0.29806(5) 0.0194(2) Uani 1 1 d . . . Cu1 Cu 0.72595(5) 0.58640(5) 0.20232(5) 0.0230(2) Uani 1 1 d . . . O1 O 0.8316(3) 0.6052(3) 0.2749(3) 0.0261(11) Uani 1 1 d . . . O2 O 0.6184(3) 0.5751(3) 0.1344(3) 0.0230(10) Uani 1 1 d . . . O3 O 0.5767(3) 0.6591(3) -0.0541(3) 0.0258(10) Uani 1 1 d . . . O4 O 0.7849(3) 0.5797(3) 0.1133(3) 0.0310(11) Uani 1 1 d . . . O5 O 0.7055(3) 0.6050(3) 0.0060(3) 0.0273(11) Uani 1 1 d . . . O6 O 0.6240(2) 0.8955(3) 0.2346(3) 0.0229(10) Uani 1 1 d . . . O7 O 0.8366(2) 0.9044(3) 0.3684(3) 0.0202(10) Uani 1 1 d . . . O8 O 1.0701(2) 0.9635(3) 0.3513(3) 0.0229(10) Uani 1 1 d . . . O9 O 0.7926(3) 0.9796(3) 0.2412(3) 0.0277(11) Uani 1 1 d . . . O10 O 0.9364(3) 1.0022(3) 0.2804(3) 0.0271(11) Uani 1 1 d . . . N1 N 0.6635(3) 0.5792(3) 0.2882(3) 0.0206(12) Uani 1 1 d . . . N2 N 0.4854(3) 0.5991(3) 0.0563(3) 0.0223(12) Uani 1 1 d . . . N3 N 0.6743(3) 0.8348(3) 0.3660(3) 0.0185(11) Uani 1 1 d . . . N4 N 0.9741(3) 0.8923(3) 0.4533(3) 0.0193(11) Uani 1 1 d . . . C1 C 0.8502(4) 0.6187(4) 0.3551(4) 0.0202(14) Uani 1 1 d . . . C2 C 0.9370(4) 0.6380(4) 0.3978(4) 0.0245(15) Uani 1 1 d . . . C3 C 0.9553(4) 0.6543(4) 0.4827(5) 0.0282(16) Uani 1 1 d . . . H3A H 1.0123 0.6663 0.5099 0.034 Uiso 1 1 calc R . . C4 C 0.8938(4) 0.6542(4) 0.5312(5) 0.0269(15) Uani 1 1 d . A . C5 C 0.8095(4) 0.6330(4) 0.4890(4) 0.0247(15) Uani 1 1 d . . . H5A H 0.7667 0.6305 0.5184 0.030 Uiso 1 1 calc R . . C6 C 0.7860(4) 0.6152(4) 0.4027(4) 0.0200(13) Uani 1 1 d . . . C7 C 1.0081(4) 0.6428(4) 0.3486(5) 0.0269(16) Uani 1 1 d . . . C8 C 1.0134(4) 0.7133(5) 0.3039(5) 0.0350(18) Uani 1 1 d . . . H8A H 0.9581 0.7011 0.2679 0.052 Uiso 1 1 calc R . . H8B H 1.0562 0.7143 0.2721 0.052 Uiso 1 1 calc R . . H8C H 1.0291 0.7691 0.3435 0.052 Uiso 1 1 calc R . . C9 C 0.9864(4) 0.5539(5) 0.2843(5) 0.042(2) Uani 1 1 d . . . H9A H 0.9309 0.5398 0.2480 0.063 Uiso 1 1 calc R . . H9B H 0.9851 0.5092 0.3122 0.063 Uiso 1 1 calc R . . H9C H 1.0298 0.5576 0.2530 0.063 Uiso 1 1 calc R . . C10 C 1.0978(4) 0.6627(5) 0.4071(5) 0.0389(19) Uani 1 1 d . . . H10A H 1.1409 0.6653 0.3755 0.058 Uiso 1 1 calc R . . H10B H 1.0951 0.6174 0.4343 0.058 Uiso 1 1 calc R . . H10C H 1.1128 0.7178 0.4475 0.058 Uiso 1 1 calc R . . C11 C 0.9195(4) 0.6730(4) 0.6247(5) 0.0320(17) Uani 1 1 d D . . C12 C 1.0032(8) 0.7562(8) 0.6583(10) 0.036(4) Uani 0.50 1 d PD A 1 H12A H 1.0012 0.7959 0.6251 0.055 Uiso 0.50 1 calc PR A 1 H12B H 1.0534 0.7391 0.6559 0.055 Uiso 0.50 1 calc PR A 1 H12C H 1.0061 0.7844 0.7144 0.055 Uiso 0.50 1 calc PR A 1 C13 C 0.8546(11) 0.6980(12) 0.6698(12) 0.036(5) Uani 0.50 1 d PD A 1 H13A H 0.8602 0.7578 0.6732 0.054 Uiso 0.50 1 calc PR A 1 H13B H 0.8657 0.6908 0.7244 0.054 Uiso 0.50 1 calc PR A 1 H13C H 0.7970 0.6610 0.6403 0.054 Uiso 0.50 1 calc PR A 1 C14 C 0.9466(10) 0.5994(8) 0.6472(10) 0.034(3) Uani 0.50 1 d PD A 1 H14A H 1.0074 0.6118 0.6505 0.051 Uiso 0.50 1 calc PR A 1 H14B H 0.9146 0.5455 0.6058 0.051 Uiso 0.50 1 calc PR A 1 H14C H 0.9350 0.5944 0.6996 0.051 Uiso 0.50 1 calc PR A 1 C12' C 1.0144(7) 0.6944(18) 0.6636(14) 0.078(7) Uani 0.50 1 d PD A 2 H12D H 1.0473 0.7489 0.6558 0.117 Uiso 0.50 1 calc PR A 2 H12E H 1.0342 0.6489 0.6381 0.117 Uiso 0.50 1 calc PR A 2 H12F H 1.0219 0.6992 0.7215 0.117 Uiso 0.50 1 calc PR A 2 C13' C 0.8755(17) 0.7354(13) 0.6622(17) 0.059(7) Uani 0.50 1 d PD A 2 H13D H 0.9002 0.7915 0.6532 0.089 Uiso 0.50 1 calc PR A 2 H13E H 0.8839 0.7415 0.7204 0.089 Uiso 0.50 1 calc PR A 2 H13F H 0.8147 0.7126 0.6368 0.089 Uiso 0.50 1 calc PR A 2 C14' C 0.8751(13) 0.5839(9) 0.6433(11) 0.060(5) Uani 0.50 1 d PD A 2 H14D H 0.8209 0.5531 0.6038 0.090 Uiso 0.50 1 calc PR A 2 H14E H 0.8653 0.5953 0.6978 0.090 Uiso 0.50 1 calc PR A 2 H14F H 0.9122 0.5491 0.6395 0.090 Uiso 0.50 1 calc PR A 2 C15 C 0.6960(4) 0.5945(4) 0.3654(5) 0.0250(15) Uani 1 1 d . . . H15A H 0.6581 0.5920 0.4002 0.030 Uiso 1 1 calc R . . C16 C 0.5702(4) 0.5583(4) 0.2556(4) 0.0252(15) Uani 1 1 d . . . H16A H 0.5443 0.5825 0.2976 0.030 Uiso 1 1 calc R . . H16B H 0.5412 0.4955 0.2363 0.030 Uiso 1 1 calc R . . C17 C 0.5636(4) 0.5997(4) 0.1846(4) 0.0213(14) Uani 1 1 d . . . H17A H 0.5843 0.6634 0.2066 0.026 Uiso 1 1 calc R . . C18 C 0.4737(4) 0.5699(4) 0.1296(4) 0.0227(14) Uani 1 1 d . . . H18A H 0.4478 0.5068 0.1154 0.027 Uiso 1 1 calc R . . H18B H 0.4368 0.5961 0.1568 0.027 Uiso 1 1 calc R . . C19 C 0.4231(4) 0.6099(4) 0.0103(4) 0.0223(14) Uani 1 1 d . . . H19A H 0.3704 0.5970 0.0252 0.027 Uiso 1 1 calc R . . C20 C 0.4266(4) 0.6401(4) -0.0628(4) 0.0221(14) Uani 1 1 d . . . C21 C 0.3485(4) 0.6465(4) -0.1040(4) 0.0245(15) Uani 1 1 d . . . H21A H 0.2990 0.6292 -0.0842 0.029 Uiso 1 1 calc R . . C22 C 0.3438(4) 0.6770(4) -0.1713(4) 0.0252(15) Uani 1 1 d . . . C23 C 0.4205(4) 0.7012(4) -0.1997(5) 0.0290(16) Uani 1 1 d . . . H23A H 0.4184 0.7222 -0.2461 0.035 Uiso 1 1 calc R . . C24 C 0.4980(4) 0.6954(4) -0.1632(4) 0.0259(15) Uani 1 1 d . . . C25 C 0.5031(4) 0.6638(4) -0.0909(4) 0.0249(15) Uani 1 1 d . . . C26 C 0.2619(4) 0.6891(4) -0.2152(4) 0.0260(15) Uani 1 1 d . . . C27 C 0.2817(4) 0.7871(4) -0.2118(5) 0.0329(17) Uani 1 1 d . . . H27A H 0.3279 0.8054 -0.2383 0.049 Uiso 1 1 calc R . . H27B H 0.2984 0.8214 -0.1553 0.049 Uiso 1 1 calc R . . H27C H 0.2309 0.7953 -0.2397 0.049 Uiso 1 1 calc R . . C28 C 0.1873(4) 0.6642(5) -0.1714(5) 0.0336(17) Uani 1 1 d . . . H28A H 0.1732 0.6038 -0.1719 0.050 Uiso 1 1 calc R . . H28B H 0.1374 0.6735 -0.1997 0.050 Uiso 1 1 calc R . . H28C H 0.2051 0.6999 -0.1154 0.050 Uiso 1 1 calc R . . C29 C 0.2337(5) 0.6336(5) -0.3046(5) 0.0385(19) Uani 1 1 d . . . H29A H 0.2215 0.5731 -0.3061 0.058 Uiso 1 1 calc R . . H29B H 0.2791 0.6512 -0.3322 0.058 Uiso 1 1 calc R . . H29C H 0.1825 0.6416 -0.3319 0.058 Uiso 1 1 calc R . . C30 C 0.5807(4) 0.7279(5) -0.1950(5) 0.0326(17) Uani 1 1 d . . . C31 C 0.5588(5) 0.7487(6) -0.2772(5) 0.043(2) Uani 1 1 d . . . H31A H 0.5309 0.7920 -0.2706 0.064 Uiso 1 1 calc R . . H31B H 0.5207 0.6965 -0.3179 0.064 Uiso 1 1 calc R . . H31C H 0.6110 0.7706 -0.2948 0.064 Uiso 1 1 calc R . . C32 C 0.6430(4) 0.8112(5) -0.1318(5) 0.0367(18) Uani 1 1 d . . . H32A H 0.6147 0.8540 -0.1229 0.055 Uiso 1 1 calc R . . H32B H 0.6932 0.8335 -0.1520 0.055 Uiso 1 1 calc R . . H32C H 0.6601 0.7982 -0.0808 0.055 Uiso 1 1 calc R . . C33 C 0.6256(5) 0.6579(5) -0.2102(6) 0.043(2) Uani 1 1 d . . . H33A H 0.6405 0.6427 -0.1599 0.065 Uiso 1 1 calc R . . H33B H 0.6771 0.6809 -0.2284 0.065 Uiso 1 1 calc R . . H33C H 0.5869 0.6067 -0.2517 0.065 Uiso 1 1 calc R . . C34 C 0.7729(4) 0.5958(4) 0.0443(4) 0.0220(14) Uani 1 1 d . . . C35 C 0.8468(4) 0.6048(4) 0.0017(4) 0.0231(14) Uani 1 1 d . . . C36 C 0.8398(5) 0.6242(5) -0.0734(5) 0.0376(19) Uani 1 1 d . . . H36A H 0.7887 0.6297 -0.0991 0.045 Uiso 1 1 calc R . . C37 C 0.9096(5) 0.6354(6) -0.1101(6) 0.055(3) Uani 1 1 d . . . H37A H 0.9055 0.6501 -0.1598 0.066 Uiso 1 1 calc R . . C38 C 0.9831(5) 0.6252(7) -0.0745(6) 0.057(3) Uani 1 1 d . . . H38A H 1.0286 0.6307 -0.1007 0.069 Uiso 1 1 calc R . . C39 C 0.9911(5) 0.6064(6) 0.0019(6) 0.048(2) Uani 1 1 d . . . H39A H 1.0424 0.6013 0.0275 0.058 Uiso 1 1 calc R . . C40 C 0.9227(4) 0.5956(4) 0.0388(5) 0.0321(17) Uani 1 1 d . . . H40A H 0.9273 0.5821 0.0891 0.039 Uiso 1 1 calc R . . C41 C 0.5456(4) 0.8450(4) 0.2311(4) 0.0184(13) Uani 1 1 d . . . C42 C 0.4748(4) 0.8424(4) 0.1698(4) 0.0197(13) Uani 1 1 d . . . C43 C 0.3923(4) 0.7864(4) 0.1654(4) 0.0229(14) Uani 1 1 d . . . H43A H 0.3467 0.7842 0.1246 0.027 Uiso 1 1 calc R . . C44 C 0.3738(4) 0.7329(4) 0.2186(4) 0.0210(14) Uani 1 1 d . . . C45 C 0.4416(4) 0.7389(4) 0.2796(4) 0.0212(14) Uani 1 1 d . . . H45A H 0.4311 0.7064 0.3173 0.025 Uiso 1 1 calc R . . C46 C 0.5274(4) 0.7933(4) 0.2867(4) 0.0186(13) Uani 1 1 d . . . C47 C 0.4898(4) 0.9021(4) 0.1113(4) 0.0231(14) Uani 1 1 d . . . C48 C 0.5535(4) 0.8829(4) 0.0608(5) 0.0305(16) Uani 1 1 d . . . H48A H 0.5311 0.8228 0.0289 0.046 Uiso 1 1 calc R . . H48B H 0.6082 0.8938 0.0972 0.046 Uiso 1 1 calc R . . H48C H 0.5612 0.9200 0.0244 0.046 Uiso 1 1 calc R . . C49 C 0.5251(4) 0.9988(4) 0.1634(5) 0.0286(16) Uani 1 1 d . . . H49A H 0.4847 1.0103 0.1948 0.043 Uiso 1 1 calc R . . H49B H 0.5330 1.0363 0.1275 0.043 Uiso 1 1 calc R . . H49C H 0.5796 1.0098 0.2002 0.043 Uiso 1 1 calc R . . C50 C 0.4056(4) 0.8896(5) 0.0509(5) 0.0365(18) Uani 1 1 d . . . H50A H 0.3644 0.9011 0.0812 0.055 Uiso 1 1 calc R . . H50B H 0.3827 0.8305 0.0164 0.055 Uiso 1 1 calc R . . H50C H 0.4169 0.9292 0.0172 0.055 Uiso 1 1 calc R . . C51 C 0.2801(4) 0.6753(4) 0.2092(4) 0.0246(15) Uani 1 1 d . . . C52 C 0.2247(4) 0.7333(5) 0.2241(5) 0.0344(18) Uani 1 1 d . . . H52A H 0.2469 0.7723 0.2787 0.052 Uiso 1 1 calc R . . H52B H 0.1660 0.6975 0.2184 0.052 Uiso 1 1 calc R . . H52C H 0.2262 0.7667 0.1845 0.052 Uiso 1 1 calc R . . C53 C 0.2727(4) 0.6176(5) 0.2685(5) 0.0363(18) Uani 1 1 d . . . H53A H 0.2955 0.6538 0.3243 0.054 Uiso 1 1 calc R . . H53B H 0.3049 0.5788 0.2571 0.054 Uiso 1 1 calc R . . H53C H 0.2130 0.5841 0.2614 0.054 Uiso 1 1 calc R . . C54 C 0.2417(4) 0.6135(4) 0.1207(4) 0.0300(16) Uani 1 1 d . . . H54A H 0.2449 0.6475 0.0816 0.045 Uiso 1 1 calc R . . H54B H 0.1824 0.5802 0.1154 0.045 Uiso 1 1 calc R . . H54C H 0.2741 0.5746 0.1104 0.045 Uiso 1 1 calc R . . C55 C 0.5923(4) 0.7931(4) 0.3529(4) 0.0212(14) Uani 1 1 d . . . H55A H 0.5742 0.7608 0.3890 0.025 Uiso 1 1 calc R . . C56 C 0.7356(4) 0.8332(4) 0.4371(4) 0.0224(14) Uani 1 1 d . . . H56A H 0.7133 0.7801 0.4534 0.027 Uiso 1 1 calc R . . H56B H 0.7454 0.8830 0.4835 0.027 Uiso 1 1 calc R . . C57 C 0.8188(3) 0.8370(4) 0.4103(4) 0.0193(14) Uani 1 1 d . . . H57A H 0.8120 0.7807 0.3728 0.023 Uiso 1 1 calc R . . C58 C 0.8952(3) 0.8613(4) 0.4828(4) 0.0204(14) Uani 1 1 d . . . H58 H 0.8927 0.8573 0.5360 0.024 Uiso 1 1 calc R . . C59 C 1.0465(4) 0.8896(4) 0.4903(4) 0.0212(14) Uani 1 1 d . . . H59A H 1.0473 0.8695 0.5372 0.025 Uiso 1 1 calc R . . C60 C 1.1266(4) 0.9153(4) 0.4649(4) 0.0200(14) Uani 1 1 d . . . C61 C 1.1982(4) 0.9018(4) 0.5113(4) 0.0204(14) Uani 1 1 d . . . H61A H 1.1919 0.8816 0.5575 0.024 Uiso 1 1 calc R . . C62 C 1.2762(4) 0.9179(4) 0.4898(4) 0.0197(14) Uani 1 1 d . . . C63 C 1.2829(4) 0.9505(4) 0.4204(4) 0.0203(14) Uani 1 1 d . . . H63A H 1.3356 0.9620 0.4053 0.024 Uiso 1 1 calc R . . C64 C 1.2158(4) 0.9668(4) 0.3727(4) 0.0199(14) Uani 1 1 d . . . C65 C 1.1340(4) 0.9483(4) 0.3946(4) 0.0198(14) Uani 1 1 d . . . C66 C 1.2290(4) 1.0042(4) 0.2991(4) 0.0233(14) Uani 1 1 d . . . C67 C 1.2199(4) 1.0954(4) 0.3172(5) 0.0294(16) Uani 1 1 d . . . H67A H 1.1641 1.0913 0.3280 0.044 Uiso 1 1 calc R . . H67B H 1.2257 1.1181 0.2704 0.044 Uiso 1 1 calc R . . H67C H 1.2642 1.1338 0.3645 0.044 Uiso 1 1 calc R . . C68 C 1.1631(4) 0.9448(5) 0.2196(4) 0.0310(16) Uani 1 1 d . . . H68A H 1.1056 0.9366 0.2273 0.047 Uiso 1 1 calc R . . H68B H 1.1717 0.8893 0.2063 0.047 Uiso 1 1 calc R . . H68C H 1.1708 0.9715 0.1754 0.047 Uiso 1 1 calc R . . C69 C 1.3199(4) 1.0145(5) 0.2828(5) 0.0318(17) Uani 1 1 d . . . H69A H 1.3632 1.0513 0.3314 0.048 Uiso 1 1 calc R . . H69B H 1.3262 1.0404 0.2379 0.048 Uiso 1 1 calc R . . H69C H 1.3266 0.9581 0.2688 0.048 Uiso 1 1 calc R . . C70 C 1.3535(4) 0.9014(4) 0.5365(4) 0.0215(14) Uani 1 1 d . . . C71 C 1.3842(4) 0.8401(4) 0.4764(5) 0.0300(16) Uani 1 1 d . . . H71A H 1.3381 0.7854 0.4518 0.045 Uiso 1 1 calc R . . H71B H 1.4331 0.8302 0.5058 0.045 Uiso 1 1 calc R . . H71C H 1.4006 0.8667 0.4339 0.045 Uiso 1 1 calc R . . C72 C 1.4276(4) 0.9898(4) 0.5764(5) 0.0284(16) Uani 1 1 d . . . H72A H 1.4082 1.0277 0.6138 0.043 Uiso 1 1 calc R . . H72B H 1.4440 1.0165 0.5341 0.043 Uiso 1 1 calc R . . H72C H 1.4765 0.9800 0.6060 0.043 Uiso 1 1 calc R . . C73 C 1.3321(4) 0.8594(5) 0.6050(5) 0.0299(16) Uani 1 1 d . . . H73A H 1.2863 0.8043 0.5819 0.045 Uiso 1 1 calc R . . H73B H 1.3140 0.8972 0.6439 0.045 Uiso 1 1 calc R . . H73C H 1.3825 0.8503 0.6326 0.045 Uiso 1 1 calc R . . C74 C 0.8706(4) 1.0072(4) 0.2356(4) 0.0238(15) Uani 1 1 d . . . C75 C 0.8856(4) 1.0485(4) 0.1663(4) 0.0241(15) Uani 1 1 d . . . C76 C 0.9694(4) 1.0777(5) 0.1542(5) 0.0332(17) Uani 1 1 d . . . H76A H 1.0155 1.0730 0.1896 0.040 Uiso 1 1 calc R . . C77 C 0.9833(5) 1.1136(5) 0.0897(5) 0.043(2) Uani 1 1 d . . . H77A H 1.0387 1.1322 0.0810 0.051 Uiso 1 1 calc R . . C78 C 0.9140(5) 1.1220(6) 0.0375(6) 0.047(2) Uani 1 1 d . . . H78A H 0.9239 1.1475 -0.0051 0.056 Uiso 1 1 calc R . . C79 C 0.8316(5) 1.0930(6) 0.0487(5) 0.045(2) Uani 1 1 d . . . H79A H 0.7854 1.0974 0.0132 0.054 Uiso 1 1 calc R . . C80 C 0.8180(4) 1.0565(4) 0.1146(5) 0.0300(16) Uani 1 1 d . . . H80A H 0.7625 1.0377 0.1233 0.036 Uiso 1 1 calc R . . O11 O 0.5535(4) 0.6452(4) 0.4670(4) 0.0558(17) Uani 1 1 d . . . N5 N 0.4152(5) 0.5871(4) 0.4764(5) 0.0442(17) Uani 1 1 d . . . C81 C 0.4910(6) 0.6500(5) 0.4922(6) 0.045(2) Uani 1 1 d . . . H81A H 0.4964 0.7038 0.5265 0.054 Uiso 1 1 calc R . . C82 C 0.3430(6) 0.6000(6) 0.5110(7) 0.060(3) Uani 1 1 d . . . H82A H 0.3609 0.6582 0.5466 0.090 Uiso 1 1 calc R . . H82B H 0.3261 0.5586 0.5419 0.090 Uiso 1 1 calc R . . H82C H 0.2949 0.5916 0.4670 0.090 Uiso 1 1 calc R . . C83 C 0.4008(6) 0.5025(6) 0.4203(6) 0.058(3) Uani 1 1 d . . . H83A H 0.4525 0.5029 0.4017 0.088 Uiso 1 1 calc R . . H83B H 0.3542 0.4909 0.3737 0.088 Uiso 1 1 calc R . . H83C H 0.3863 0.4578 0.4483 0.088 Uiso 1 1 calc R . . N6 N 0.8407(4) 0.8107(4) 0.1212(4) 0.0305(14) Uani 1 1 d . . . O12 O 0.7437(3) 0.7641(4) 0.1955(4) 0.0501(15) Uani 1 1 d . . . C84 C 0.8171(7) 0.7807(6) 0.1860(7) 0.035(2) Uani 0.699(9) 1 d PU B 1 H84A H 0.8588 0.7728 0.2240 0.041 Uiso 0.699(9) 1 calc PR B 1 C85 C 0.9319(6) 0.8297(7) 0.1186(8) 0.041(3) Uani 0.699(9) 1 d PU B 1 H85A H 0.9627 0.8185 0.1654 0.061 Uiso 0.699(9) 1 calc PR B 1 H85B H 0.9567 0.8899 0.1198 0.061 Uiso 0.699(9) 1 calc PR B 1 H85C H 0.9360 0.7931 0.0688 0.061 Uiso 0.699(9) 1 calc PR B 1 C86 C 0.7815(7) 0.8179(7) 0.0581(8) 0.044(3) Uani 0.699(9) 1 d PU B 1 H86A H 0.7247 0.7996 0.0681 0.066 Uiso 0.699(9) 1 calc PR B 1 H86B H 0.7821 0.7816 0.0065 0.066 Uiso 0.699(9) 1 calc PR B 1 H86C H 0.7970 0.8777 0.0561 0.066 Uiso 0.699(9) 1 calc PR B 1 C84' C 0.7593(15) 0.7982(15) 0.1319(17) 0.036(4) Uani 0.301(9) 1 d PU B 2 H84B H 0.7180 0.8119 0.0987 0.043 Uiso 0.301(9) 1 calc PR B 2 C85' C 0.8557(19) 0.8422(18) 0.0426(18) 0.049(6) Uani 0.301(9) 1 d PU B 2 H85D H 0.8021 0.8430 0.0124 0.073 Uiso 0.301(9) 1 calc PR B 2 H85E H 0.8764 0.8030 0.0082 0.073 Uiso 0.301(9) 1 calc PR B 2 H85F H 0.8976 0.9000 0.0590 0.073 Uiso 0.301(9) 1 calc PR B 2 C86' C 0.9081(16) 0.8023(18) 0.1769(19) 0.044(5) Uani 0.301(9) 1 d PU B 2 H86D H 0.8861 0.7823 0.2206 0.066 Uiso 0.301(9) 1 calc PR B 2 H86E H 0.9532 0.8579 0.1996 0.066 Uiso 0.301(9) 1 calc PR B 2 H86F H 0.9309 0.7608 0.1485 0.066 Uiso 0.301(9) 1 calc PR B 2 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 Cu4 0.0153(3) 0.0183(4) 0.0254(5) 0.0094(3) 0.0060(3) 0.0074(3) Cu2 0.0214(4) 0.0222(4) 0.0243(5) 0.0066(3) 0.0119(3) 0.0102(3) Cu3 0.0152(3) 0.0201(4) 0.0274(5) 0.0116(3) 0.0072(3) 0.0078(3) Cu1 0.0202(4) 0.0301(4) 0.0227(5) 0.0068(3) 0.0105(3) 0.0117(3) O1 0.021(2) 0.035(3) 0.027(3) 0.009(2) 0.010(2) 0.014(2) O2 0.025(2) 0.025(2) 0.022(3) 0.0019(19) 0.0099(19) 0.0129(19) O3 0.022(2) 0.030(2) 0.030(3) 0.013(2) 0.010(2) 0.0111(19) O4 0.029(2) 0.041(3) 0.032(3) 0.014(2) 0.015(2) 0.019(2) O5 0.022(2) 0.031(3) 0.031(3) 0.008(2) 0.011(2) 0.010(2) O6 0.0176(19) 0.023(2) 0.031(3) 0.013(2) 0.0076(19) 0.0059(18) O7 0.0166(19) 0.020(2) 0.029(3) 0.0122(19) 0.0087(19) 0.0088(17) O8 0.021(2) 0.027(2) 0.028(3) 0.017(2) 0.0079(19) 0.0113(19) O9 0.018(2) 0.030(2) 0.044(3) 0.023(2) 0.011(2) 0.0096(19) O10 0.020(2) 0.037(3) 0.032(3) 0.020(2) 0.008(2) 0.013(2) N1 0.018(2) 0.027(3) 0.019(3) 0.007(2) 0.007(2) 0.010(2) N2 0.023(2) 0.020(3) 0.026(3) 0.005(2) 0.012(2) 0.008(2) N3 0.017(2) 0.018(3) 0.023(3) 0.006(2) 0.006(2) 0.010(2) N4 0.018(2) 0.018(3) 0.021(3) 0.003(2) 0.008(2) 0.005(2) C1 0.024(3) 0.016(3) 0.024(4) 0.004(3) 0.007(3) 0.012(3) C2 0.025(3) 0.024(3) 0.032(4) 0.009(3) 0.013(3) 0.016(3) C3 0.025(3) 0.020(3) 0.039(5) 0.007(3) -0.002(3) 0.011(3) C4 0.030(3) 0.027(3) 0.031(4) 0.015(3) 0.005(3) 0.017(3) C5 0.025(3) 0.024(3) 0.031(4) 0.011(3) 0.011(3) 0.013(3) C6 0.023(3) 0.019(3) 0.022(4) 0.009(3) 0.009(3) 0.010(3) C7 0.018(3) 0.028(3) 0.034(4) 0.000(3) 0.009(3) 0.013(3) C8 0.031(3) 0.033(4) 0.044(5) 0.006(3) 0.021(3) 0.013(3) C9 0.028(3) 0.035(4) 0.057(6) -0.009(4) 0.014(4) 0.016(3) C10 0.021(3) 0.040(4) 0.051(5) -0.001(4) 0.010(3) 0.011(3) C11 0.040(4) 0.032(4) 0.031(4) 0.007(3) 0.006(3) 0.024(3) C12 0.045(8) 0.040(9) 0.023(8) 0.008(7) 0.006(7) 0.014(8) C13 0.058(11) 0.040(11) 0.018(9) 0.014(9) -0.002(8) 0.029(10) C14 0.045(8) 0.042(9) 0.029(9) 0.017(7) 0.009(7) 0.030(8) C12' 0.043(10) 0.13(2) 0.061(15) 0.048(15) -0.008(10) 0.033(12) C13' 0.099(19) 0.048(14) 0.050(15) 0.005(12) 0.028(13) 0.053(15) C14' 0.103(16) 0.065(12) 0.027(10) 0.027(9) 0.009(11) 0.043(12) C15 0.023(3) 0.022(3) 0.036(4) 0.013(3) 0.015(3) 0.011(3) C16 0.016(3) 0.035(4) 0.025(4) 0.006(3) 0.008(3) 0.009(3) C17 0.020(3) 0.023(3) 0.019(4) 0.003(3) 0.006(3) 0.007(3) C18 0.018(3) 0.033(4) 0.023(4) 0.011(3) 0.010(3) 0.013(3) C19 0.022(3) 0.021(3) 0.027(4) 0.009(3) 0.008(3) 0.009(3) C20 0.025(3) 0.016(3) 0.030(4) 0.008(3) 0.013(3) 0.009(3) C21 0.029(3) 0.016(3) 0.034(4) 0.008(3) 0.013(3) 0.012(3) C22 0.028(3) 0.023(3) 0.025(4) 0.007(3) 0.006(3) 0.009(3) C23 0.032(3) 0.025(3) 0.030(4) 0.010(3) 0.013(3) 0.006(3) C24 0.029(3) 0.022(3) 0.027(4) 0.010(3) 0.008(3) 0.007(3) C25 0.028(3) 0.020(3) 0.032(4) 0.007(3) 0.012(3) 0.012(3) C26 0.028(3) 0.024(3) 0.028(4) 0.010(3) 0.007(3) 0.009(3) C27 0.035(3) 0.032(4) 0.038(5) 0.016(3) 0.010(3) 0.014(3) C28 0.029(3) 0.042(4) 0.036(5) 0.017(4) 0.010(3) 0.015(3) C29 0.035(4) 0.041(4) 0.032(5) 0.005(4) 0.004(3) 0.009(3) C30 0.026(3) 0.036(4) 0.037(5) 0.015(3) 0.017(3) 0.005(3) C31 0.032(4) 0.065(5) 0.031(5) 0.025(4) 0.012(3) 0.005(4) C32 0.028(3) 0.039(4) 0.040(5) 0.015(4) 0.013(3) 0.001(3) C33 0.041(4) 0.050(5) 0.050(5) 0.019(4) 0.032(4) 0.017(4) C34 0.027(3) 0.016(3) 0.023(4) -0.001(3) 0.012(3) 0.008(3) C35 0.024(3) 0.023(3) 0.022(4) 0.003(3) 0.013(3) 0.006(3) C36 0.034(4) 0.042(4) 0.049(5) 0.020(4) 0.020(4) 0.019(3) C37 0.056(5) 0.082(7) 0.055(6) 0.040(5) 0.042(5) 0.034(5) C38 0.038(4) 0.087(7) 0.069(7) 0.035(6) 0.040(5) 0.031(5) C39 0.035(4) 0.064(6) 0.061(6) 0.030(5) 0.021(4) 0.026(4) C40 0.028(3) 0.034(4) 0.039(5) 0.011(3) 0.016(3) 0.013(3) C41 0.020(3) 0.015(3) 0.023(4) 0.004(3) 0.010(3) 0.007(2) C42 0.023(3) 0.016(3) 0.021(4) 0.004(3) 0.005(3) 0.008(3) C43 0.022(3) 0.024(3) 0.023(4) 0.002(3) 0.004(3) 0.011(3) C44 0.020(3) 0.018(3) 0.025(4) -0.001(3) 0.009(3) 0.008(3) C45 0.025(3) 0.017(3) 0.025(4) 0.007(3) 0.013(3) 0.007(3) C46 0.018(3) 0.017(3) 0.024(4) 0.004(3) 0.007(3) 0.009(2) C47 0.023(3) 0.016(3) 0.030(4) 0.008(3) 0.005(3) 0.007(3) C48 0.035(3) 0.028(4) 0.027(4) 0.008(3) 0.012(3) 0.006(3) C49 0.029(3) 0.019(3) 0.037(4) 0.008(3) 0.005(3) 0.009(3) C50 0.031(3) 0.038(4) 0.038(5) 0.018(4) 0.000(3) 0.007(3) C51 0.021(3) 0.023(3) 0.031(4) 0.003(3) 0.010(3) 0.008(3) C52 0.020(3) 0.037(4) 0.046(5) 0.006(4) 0.017(3) 0.010(3) C53 0.022(3) 0.037(4) 0.048(5) 0.017(4) 0.010(3) 0.003(3) C54 0.021(3) 0.031(4) 0.031(4) 0.002(3) 0.007(3) 0.002(3) C55 0.022(3) 0.019(3) 0.028(4) 0.007(3) 0.011(3) 0.012(3) C56 0.020(3) 0.025(3) 0.028(4) 0.012(3) 0.010(3) 0.011(3) C57 0.017(3) 0.022(3) 0.026(4) 0.016(3) 0.008(3) 0.008(2) C58 0.018(3) 0.034(4) 0.017(3) 0.014(3) 0.009(3) 0.013(3) C59 0.022(3) 0.015(3) 0.029(4) 0.010(3) 0.005(3) 0.009(3) C60 0.021(3) 0.014(3) 0.026(4) 0.004(3) 0.007(3) 0.007(2) C61 0.021(3) 0.018(3) 0.025(4) 0.009(3) 0.006(3) 0.008(3) C62 0.019(3) 0.014(3) 0.026(4) 0.005(3) 0.002(3) 0.007(2) C63 0.020(3) 0.018(3) 0.027(4) 0.007(3) 0.010(3) 0.010(3) C64 0.018(3) 0.016(3) 0.026(4) 0.007(3) 0.005(3) 0.006(2) C65 0.021(3) 0.019(3) 0.020(4) 0.008(3) 0.001(3) 0.008(3) C66 0.025(3) 0.025(3) 0.026(4) 0.011(3) 0.011(3) 0.011(3) C67 0.033(3) 0.028(4) 0.039(5) 0.020(3) 0.016(3) 0.015(3) C68 0.034(3) 0.038(4) 0.027(4) 0.012(3) 0.009(3) 0.017(3) C69 0.025(3) 0.041(4) 0.044(5) 0.022(4) 0.018(3) 0.020(3) C70 0.019(3) 0.020(3) 0.027(4) 0.006(3) 0.006(3) 0.008(3) C71 0.034(3) 0.027(4) 0.036(4) 0.009(3) 0.010(3) 0.020(3) C72 0.020(3) 0.028(4) 0.035(4) 0.004(3) 0.002(3) 0.011(3) C73 0.026(3) 0.042(4) 0.030(4) 0.017(3) 0.008(3) 0.018(3) C74 0.024(3) 0.018(3) 0.029(4) 0.012(3) 0.004(3) 0.004(3) C75 0.026(3) 0.021(3) 0.029(4) 0.011(3) 0.010(3) 0.008(3) C76 0.025(3) 0.036(4) 0.040(5) 0.014(3) 0.009(3) 0.009(3) C77 0.039(4) 0.060(5) 0.038(5) 0.031(4) 0.021(4) 0.013(4) C78 0.056(5) 0.067(6) 0.039(5) 0.038(5) 0.026(4) 0.026(4) C79 0.036(4) 0.071(6) 0.044(5) 0.038(5) 0.009(4) 0.025(4) C80 0.029(3) 0.031(4) 0.038(4) 0.019(3) 0.014(3) 0.012(3) O11 0.069(4) 0.054(4) 0.075(5) 0.038(3) 0.052(4) 0.032(3) N5 0.066(4) 0.035(4) 0.052(5) 0.019(3) 0.038(4) 0.029(4) C81 0.072(6) 0.038(4) 0.048(6) 0.029(4) 0.038(5) 0.030(4) C82 0.071(6) 0.058(6) 0.082(8) 0.035(5) 0.049(6) 0.039(5) C83 0.079(6) 0.049(5) 0.064(7) 0.017(5) 0.041(6) 0.031(5) N6 0.031(3) 0.023(3) 0.033(4) 0.003(3) 0.011(3) 0.004(2) O12 0.042(3) 0.050(3) 0.057(4) 0.009(3) 0.028(3) 0.010(3) C84 0.039(4) 0.029(4) 0.033(5) 0.000(4) 0.007(4) 0.014(4) C85 0.027(4) 0.039(5) 0.050(6) 0.002(5) 0.013(4) 0.006(4) C86 0.050(5) 0.034(5) 0.044(6) 0.010(4) 0.004(5) 0.012(4) C84' 0.038(6) 0.028(6) 0.041(7) 0.000(6) 0.011(6) 0.014(6) C85' 0.061(9) 0.039(9) 0.043(9) 0.006(7) 0.020(8) 0.011(7) C86' 0.035(8) 0.043(8) 0.050(9) 0.001(7) 0.009(7) 0.015(7) _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 Cu4 O8 1.893(4) . ? Cu4 O7 1.906(4) . ? Cu4 N4 1.923(5) . ? Cu4 O10 1.929(4) . ? Cu2 O3 1.895(5) . ? Cu2 O2 1.921(5) . ? Cu2 N2 1.923(5) . ? Cu2 O5 1.958(4) . ? Cu3 O6 1.900(4) . ? Cu3 N3 1.922(5) . ? Cu3 O7 1.935(4) . ? Cu3 O9 1.954(4) . ? Cu1 O1 1.881(4) . ? Cu1 O2 1.904(4) . ? Cu1 N1 1.931(5) . ? Cu1 O4 1.937(5) . ? O1 C1 1.310(8) . ? O2 C17 1.430(8) . ? O3 C25 1.314(8) . ? O4 C34 1.260(8) . ? O5 C34 1.270(8) . ? O6 C41 1.313(7) . ? O7 C57 1.437(7) . ? O8 C65 1.311(7) . ? O9 C74 1.270(7) . ? O10 C74 1.265(8) . ? N1 C15 1.282(9) . ? N1 C16 1.472(7) . ? N2 C19 1.277(8) . ? N2 C18 1.455(8) . ? N3 C55 1.296(7) . ? N3 C56 1.464(8) . ? N4 C59 1.284(8) . ? N4 C58 1.472(7) . ? C1 C2 1.418(9) . ? C1 C6 1.435(9) . ? C2 C3 1.382(10) . ? C2 C7 1.550(9) . ? C3 C4 1.413(10) . ? C3 H3A 0.9300 . ? C4 C5 1.375(9) . ? C4 C11 1.524(10) . ? C5 C6 1.405(9) . ? C5 H5A 0.9300 . ? C6 C15 1.438(8) . ? C7 C8 1.518(10) . ? C7 C9 1.548(9) . ? C7 C10 1.557(9) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 C12' 1.515(9) . ? C11 C14 1.520(9) . ? C11 C13 1.523(9) . ? C11 C13' 1.527(9) . ? C11 C12 1.572(9) . ? C11 C14' 1.573(9) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C12' H12D 0.9600 . ? C12' H12E 0.9600 . ? C12' H12F 0.9600 . ? C13' H13D 0.9600 . ? C13' H13E 0.9600 . ? C13' H13F 0.9600 . ? C14' H14D 0.9600 . ? C14' H14E 0.9600 . ? C14' H14F 0.9600 . ? C15 H15A 0.9300 . ? C16 C17 1.518(9) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C18 1.512(8) . ? C17 H17A 0.9800 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 C20 1.444(9) . ? C19 H19A 0.9300 . ? C20 C25 1.410(9) . ? C20 C21 1.418(9) . ? C21 C22 1.349(10) . ? C21 H21A 0.9300 . ? C22 C23 1.417(9) . ? C22 C26 1.532(9) . ? C23 C24 1.376(9) . ? C23 H23A 0.9300 . ? C24 C25 1.440(10) . ? C24 C30 1.553(9) . ? C26 C29 1.526(10) . ? C26 C28 1.548(9) . ? C26 C27 1.552(9) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 C32 1.527(10) . ? C30 C31 1.528(10) . ? C30 C33 1.553(11) . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 C35 1.512(8) . ? C35 C36 1.381(10) . ? C35 C40 1.382(9) . ? C36 C37 1.389(10) . ? C36 H36A 0.9300 . ? C37 C38 1.348(12) . ? C37 H37A 0.9300 . ? C38 C39 1.400(13) . ? C38 H38A 0.9300 . ? C39 C40 1.371(10) . ? C39 H39A 0.9300 . ? C40 H40A 0.9300 . ? C41 C46 1.419(9) . ? C41 C42 1.428(8) . ? C42 C43 1.396(8) . ? C42 C47 1.550(9) . ? C43 C44 1.407(9) . ? C43 H43A 0.9300 . ? C44 C45 1.370(9) . ? C44 C51 1.536(8) . ? C45 C46 1.420(8) . ? C45 H45A 0.9300 . ? C46 C55 1.433(9) . ? C47 C48 1.529(10) . ? C47 C50 1.530(9) . ? C47 C49 1.550(8) . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 C52 1.526(9) . ? C51 C53 1.529(10) . ? C51 C54 1.549(9) . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C55 H55A 0.9300 . ? C56 C57 1.515(8) . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? C57 C58 1.515(8) . ? C57 H57A 0.9800 . ? C58 H58 0.9300 . ? C59 C60 1.441(8) . ? C59 H59A 0.9300 . ? C60 C61 1.420(8) . ? C60 C65 1.429(9) . ? C61 C62 1.372(8) . ? C61 H61A 0.9300 . ? C62 C63 1.410(9) . ? C62 C70 1.527(8) . ? C63 C64 1.399(8) . ? C63 H63A 0.9300 . ? C64 C65 1.432(8) . ? C64 C66 1.534(9) . ? C66 C68 1.532(9) . ? C66 C67 1.538(9) . ? C66 C69 1.547(8) . ? C67 H67A 0.9600 . ? C67 H67B 0.9600 . ? C67 H67C 0.9600 . ? C68 H68A 0.9600 . ? C68 H68B 0.9600 . ? C68 H68C 0.9600 . ? C69 H69A 0.9600 . ? C69 H69B 0.9600 . ? C69 H69C 0.9600 . ? C70 C73 1.522(9) . ? C70 C71 1.543(9) . ? C70 C72 1.549(8) . ? C71 H71A 0.9600 . ? C71 H71B 0.9600 . ? C71 H71C 0.9600 . ? C72 H72A 0.9600 . ? C72 H72B 0.9600 . ? C72 H72C 0.9600 . ? C73 H73A 0.9600 . ? C73 H73B 0.9600 . ? C73 H73C 0.9600 . ? C74 C75 1.506(9) . ? C75 C80 1.370(9) . ? C75 C76 1.401(9) . ? C76 C77 1.378(10) . ? C76 H76A 0.9300 . ? C77 C78 1.398(11) . ? C77 H77A 0.9300 . ? C78 C79 1.373(11) . ? C78 H78A 0.9300 . ? C79 C80 1.406(10) . ? C79 H79A 0.9300 . ? C80 H80A 0.9300 . ? O11 C81 1.203(10) . ? N5 C81 1.328(10) . ? N5 C83 1.454(10) . ? N5 C82 1.467(10) . ? C81 H81A 0.9300 . ? C82 H82A 0.9600 . ? C82 H82B 0.9600 . ? C82 H82C 0.9600 . ? C83 H83A 0.9600 . ? C83 H83B 0.9600 . ? C83 H83C 0.9600 . ? N6 C84' 1.36(2) . ? N6 C84 1.372(13) . ? N6 C86 1.389(12) . ? N6 C86' 1.41(3) . ? N6 C85 1.465(11) . ? N6 C85' 1.57(3) . ? O12 C84 1.214(12) . ? O12 C84' 1.35(3) . ? C84 H84A 0.9300 . ? C85 H85A 0.9600 . ? C85 H85B 0.9600 . ? C85 H85C 0.9600 . ? C86 H86A 0.9600 . ? C86 H86B 0.9600 . ? C86 H86C 0.9600 . ? C84' H84B 0.9300 . ? C85' H85D 0.9600 . ? C85' H85E 0.9600 . ? C85' H85F 0.9600 . ? C86' H86D 0.9600 . ? C86' H86E 0.9600 . ? C86' H86F 0.9600 . ? 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 O8 Cu4 O7 173.31(18) . . ? O8 Cu4 N4 92.9(2) . . ? O7 Cu4 N4 84.95(19) . . ? O8 Cu4 O10 88.47(18) . . ? O7 Cu4 O10 94.40(18) . . ? N4 Cu4 O10 173.3(2) . . ? O3 Cu2 O2 174.4(2) . . ? O3 Cu2 N2 93.1(2) . . ? O2 Cu2 N2 83.9(2) . . ? O3 Cu2 O5 88.50(19) . . ? O2 Cu2 O5 95.25(19) . . ? N2 Cu2 O5 170.0(2) . . ? O6 Cu3 N3 92.25(19) . . ? O6 Cu3 O7 176.42(19) . . ? N3 Cu3 O7 84.64(19) . . ? O6 Cu3 O9 89.65(18) . . ? N3 Cu3 O9 172.6(2) . . ? O7 Cu3 O9 93.22(17) . . ? O1 Cu1 O2 175.6(2) . . ? O1 Cu1 N1 92.5(2) . . ? O2 Cu1 N1 85.1(2) . . ? O1 Cu1 O4 88.0(2) . . ? O2 Cu1 O4 94.8(2) . . ? N1 Cu1 O4 173.6(2) . . ? C1 O1 Cu1 129.7(4) . . ? C17 O2 Cu1 109.9(4) . . ? C17 O2 Cu2 108.0(4) . . ? Cu1 O2 Cu2 128.2(2) . . ? C25 O3 Cu2 128.4(4) . . ? C34 O4 Cu1 133.4(4) . . ? C34 O5 Cu2 133.0(4) . . ? C41 O6 Cu3 128.3(4) . . ? C57 O7 Cu4 111.3(3) . . ? C57 O7 Cu3 110.3(3) . . ? Cu4 O7 Cu3 132.9(2) . . ? C65 O8 Cu4 129.1(4) . . ? C74 O9 Cu3 134.3(4) . . ? C74 O10 Cu4 134.9(4) . . ? C15 N1 C16 121.6(6) . . ? C15 N1 Cu1 126.9(4) . . ? C16 N1 Cu1 111.5(4) . . ? C19 N2 C18 120.7(5) . . ? C19 N2 Cu2 125.8(5) . . ? C18 N2 Cu2 113.4(4) . . ? C55 N3 C56 120.7(5) . . ? C55 N3 Cu3 126.9(5) . . ? C56 N3 Cu3 112.4(3) . . ? C59 N4 C58 120.7(5) . . ? C59 N4 Cu4 126.9(4) . . ? C58 N4 Cu4 112.3(4) . . ? O1 C1 C2 119.4(6) . . ? O1 C1 C6 122.7(5) . . ? C2 C1 C6 117.8(6) . . ? C3 C2 C1 118.3(6) . . ? C3 C2 C7 122.3(6) . . ? C1 C2 C7 119.3(6) . . ? C2 C3 C4 125.0(6) . . ? C2 C3 H3A 117.5 . . ? C4 C3 H3A 117.5 . . ? C5 C4 C3 116.2(7) . . ? C5 C4 C11 122.1(6) . . ? C3 C4 C11 121.7(6) . . ? C4 C5 C6 121.9(6) . . ? C4 C5 H5A 119.1 . . ? C6 C5 H5A 119.1 . . ? C5 C6 C1 120.7(6) . . ? C5 C6 C15 117.0(6) . . ? C1 C6 C15 122.3(6) . . ? C8 C7 C9 108.9(6) . . ? C8 C7 C2 110.1(5) . . ? C9 C7 C2 109.7(5) . . ? C8 C7 C10 109.3(6) . . ? C9 C7 C10 108.0(6) . . ? C2 C7 C10 110.8(6) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12' C11 C14 63.1(12) . . ? C12' C11 C13 124.7(14) . . ? C14 C11 C13 114.4(10) . . ? C12' C11 C4 116.9(10) . . ? C14 C11 C4 109.7(8) . . ? C13 C11 C4 115.0(9) . . ? C12' C11 C13' 116.5(17) . . ? C14 C11 C13' 135.9(13) . . ? C13 C11 C13' 25.4(9) . . ? C4 C11 C13' 108.2(12) . . ? C12' C11 C12 42.2(11) . . ? C14 C11 C12 105.1(10) . . ? C13 C11 C12 103.7(11) . . ? C4 C11 C12 108.1(8) . . ? C13' C11 C12 83.5(13) . . ? C12' C11 C14' 103.2(13) . . ? C14 C11 C14' 42.7(9) . . ? C13 C11 C14' 80.1(11) . . ? C4 C11 C14' 105.1(8) . . ? C13' C11 C14' 105.5(13) . . ? C12 C11 C14' 140.7(10) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C11 C12' H12D 109.5 . . ? C11 C12' H12E 109.5 . . ? H12D C12' H12E 109.5 . . ? C11 C12' H12F 109.5 . . ? H12D C12' H12F 109.5 . . ? H12E C12' H12F 109.5 . . ? C11 C13' H13D 109.5 . . ? C11 C13' H13E 109.5 . . ? H13D C13' H13E 109.5 . . ? C11 C13' H13F 109.5 . . ? H13D C13' H13F 109.5 . . ? H13E C13' H13F 109.5 . . ? C11 C14' H14D 109.5 . . ? C11 C14' H14E 109.5 . . ? H14D C14' H14E 109.5 . . ? C11 C14' H14F 109.5 . . ? H14D C14' H14F 109.5 . . ? H14E C14' H14F 109.5 . . ? N1 C15 C6 125.4(6) . . ? N1 C15 H15A 117.3 . . ? C6 C15 H15A 117.3 . . ? N1 C16 C17 105.1(5) . . ? N1 C16 H16A 110.7 . . ? C17 C16 H16A 110.7 . . ? N1 C16 H16B 110.7 . . ? C17 C16 H16B 110.7 . . ? H16A C16 H16B 108.8 . . ? O2 C17 C18 107.1(5) . . ? O2 C17 C16 107.4(5) . . ? C18 C17 C16 114.3(5) . . ? O2 C17 H17A 109.3 . . ? C18 C17 H17A 109.3 . . ? C16 C17 H17A 109.3 . . ? N2 C18 C17 105.2(5) . . ? N2 C18 H18A 110.7 . . ? C17 C18 H18A 110.7 . . ? N2 C18 H18B 110.7 . . ? C17 C18 H18B 110.7 . . ? H18A C18 H18B 108.8 . . ? N2 C19 C20 126.3(6) . . ? N2 C19 H19A 116.9 . . ? C20 C19 H19A 116.9 . . ? C25 C20 C21 121.6(6) . . ? C25 C20 C19 122.4(6) . . ? C21 C20 C19 115.9(6) . . ? C22 C21 C20 121.9(6) . . ? C22 C21 H21A 119.1 . . ? C20 C21 H21A 119.1 . . ? C21 C22 C23 116.8(6) . . ? C21 C22 C26 123.5(6) . . ? C23 C22 C26 119.7(6) . . ? C24 C23 C22 124.2(7) . . ? C24 C23 H23A 117.9 . . ? C22 C23 H23A 117.9 . . ? C23 C24 C25 119.0(6) . . ? C23 C24 C30 121.3(6) . . ? C25 C24 C30 119.6(6) . . ? O3 C25 C20 123.3(6) . . ? O3 C25 C24 120.1(6) . . ? C20 C25 C24 116.5(6) . . ? C29 C26 C22 109.8(6) . . ? C29 C26 C28 109.8(5) . . ? C22 C26 C28 111.5(6) . . ? C29 C26 C27 110.1(6) . . ? C22 C26 C27 108.8(5) . . ? C28 C26 C27 106.8(6) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C26 C29 H29A 109.5 . . ? C26 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C26 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C32 C30 C31 108.6(6) . . ? C32 C30 C24 108.6(6) . . ? C31 C30 C24 110.8(6) . . ? C32 C30 C33 110.1(6) . . ? C31 C30 C33 106.7(7) . . ? C24 C30 C33 112.0(5) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C30 C33 H33A 109.5 . . ? C30 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C30 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? O4 C34 O5 127.5(6) . . ? O4 C34 C35 116.6(6) . . ? O5 C34 C35 115.9(6) . . ? C36 C35 C40 119.7(6) . . ? C36 C35 C34 120.4(6) . . ? C40 C35 C34 119.9(6) . . ? C35 C36 C37 119.6(7) . . ? C35 C36 H36A 120.2 . . ? C37 C36 H36A 120.2 . . ? C38 C37 C36 120.8(8) . . ? C38 C37 H37A 119.6 . . ? C36 C37 H37A 119.6 . . ? C37 C38 C39 120.0(8) . . ? C37 C38 H38A 120.0 . . ? C39 C38 H38A 120.0 . . ? C40 C39 C38 119.5(7) . . ? C40 C39 H39A 120.2 . . ? C38 C39 H39A 120.2 . . ? C39 C40 C35 120.4(7) . . ? C39 C40 H40A 119.8 . . ? C35 C40 H40A 119.8 . . ? O6 C41 C46 123.0(5) . . ? O6 C41 C42 119.1(5) . . ? C46 C41 C42 117.9(5) . . ? C43 C42 C41 118.4(6) . . ? C43 C42 C47 121.3(5) . . ? C41 C42 C47 120.3(5) . . ? C42 C43 C44 124.2(6) . . ? C42 C43 H43A 117.9 . . ? C44 C43 H43A 117.9 . . ? C45 C44 C43 116.9(5) . . ? C45 C44 C51 123.3(6) . . ? C43 C44 C51 119.7(6) . . ? C44 C45 C46 121.8(6) . . ? C44 C45 H45A 119.1 . . ? C46 C45 H45A 119.1 . . ? C41 C46 C45 120.7(6) . . ? C41 C46 C55 123.2(5) . . ? C45 C46 C55 116.1(6) . . ? C48 C47 C50 107.9(6) . . ? C48 C47 C49 110.1(5) . . ? C50 C47 C49 107.2(5) . . ? C48 C47 C42 110.9(5) . . ? C50 C47 C42 111.8(5) . . ? C49 C47 C42 108.9(6) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C47 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C52 C51 C53 109.4(6) . . ? C52 C51 C44 109.2(5) . . ? C53 C51 C44 112.6(5) . . ? C52 C51 C54 107.6(6) . . ? C53 C51 C54 107.1(6) . . ? C44 C51 C54 110.8(5) . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C51 C53 H53A 109.5 . . ? C51 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C51 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C51 C54 H54A 109.5 . . ? C51 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C51 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? N3 C55 C46 124.6(6) . . ? N3 C55 H55A 117.7 . . ? C46 C55 H55A 117.7 . . ? N3 C56 C57 106.4(5) . . ? N3 C56 H56A 110.4 . . ? C57 C56 H56A 110.4 . . ? N3 C56 H56B 110.4 . . ? C57 C56 H56B 110.4 . . ? H56A C56 H56B 108.6 . . ? O7 C57 C56 107.4(5) . . ? O7 C57 C58 107.4(5) . . ? C56 C57 C58 112.2(5) . . ? O7 C57 H57A 109.9 . . ? C56 C57 H57A 109.9 . . ? C58 C57 H57A 109.9 . . ? N4 C58 C57 107.1(5) . . ? N4 C58 H58 126.5 . . ? C57 C58 H58 126.5 . . ? N4 C59 C60 125.1(6) . . ? N4 C59 H59A 117.4 . . ? C60 C59 H59A 117.4 . . ? C61 C60 C65 121.0(6) . . ? C61 C60 C59 116.2(6) . . ? C65 C60 C59 122.7(6) . . ? C62 C61 C60 121.7(6) . . ? C62 C61 H61A 119.1 . . ? C60 C61 H61A 119.1 . . ? C61 C62 C63 116.8(6) . . ? C61 C62 C70 123.2(6) . . ? C63 C62 C70 120.0(5) . . ? C64 C63 C62 124.5(6) . . ? C64 C63 H63A 117.7 . . ? C62 C63 H63A 117.7 . . ? C63 C64 C65 118.3(6) . . ? C63 C64 C66 121.3(5) . . ? C65 C64 C66 120.4(5) . . ? O8 C65 C60 122.8(6) . . ? O8 C65 C64 119.6(6) . . ? C60 C65 C64 117.5(5) . . ? C68 C66 C64 111.4(5) . . ? C68 C66 C67 109.6(5) . . ? C64 C66 C67 109.1(6) . . ? C68 C66 C69 106.8(6) . . ? C64 C66 C69 112.3(5) . . ? C67 C66 C69 107.5(5) . . ? C66 C67 H67A 109.5 . . ? C66 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C66 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C66 C68 H68A 109.5 . . ? C66 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C66 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C66 C69 H69A 109.5 . . ? C66 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C66 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C73 C70 C62 112.5(5) . . ? C73 C70 C71 108.1(5) . . ? C62 C70 C71 109.6(5) . . ? C73 C70 C72 107.8(6) . . ? C62 C70 C72 108.9(5) . . ? C71 C70 C72 109.8(5) . . ? C70 C71 H71A 109.5 . . ? C70 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C70 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C70 C72 H72A 109.5 . . ? C70 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C70 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C70 C73 H73A 109.5 . . ? C70 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C70 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? O10 C74 O9 127.3(6) . . ? O10 C74 C75 116.7(5) . . ? O9 C74 C75 116.0(6) . . ? C80 C75 C76 119.9(6) . . ? C80 C75 C74 120.7(6) . . ? C76 C75 C74 119.4(6) . . ? C77 C76 C75 119.8(7) . . ? C77 C76 H76A 120.1 . . ? C75 C76 H76A 120.1 . . ? C76 C77 C78 120.0(7) . . ? C76 C77 H77A 120.0 . . ? C78 C77 H77A 120.0 . . ? C79 C78 C77 120.6(7) . . ? C79 C78 H78A 119.7 . . ? C77 C78 H78A 119.7 . . ? C78 C79 C80 119.1(7) . . ? C78 C79 H79A 120.5 . . ? C80 C79 H79A 120.5 . . ? C75 C80 C79 120.7(6) . . ? C75 C80 H80A 119.7 . . ? C79 C80 H80A 119.7 . . ? C81 N5 C83 119.4(7) . . ? C81 N5 C82 122.7(7) . . ? C83 N5 C82 117.9(7) . . ? O11 C81 N5 127.2(8) . . ? O11 C81 H81A 116.4 . . ? N5 C81 H81A 116.4 . . ? N5 C82 H82A 109.5 . . ? N5 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? N5 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? N5 C83 H83A 109.5 . . ? N5 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? N5 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C84' N6 C84 59.8(13) . . ? C84' N6 C86 63.5(13) . . ? C84 N6 C86 122.7(8) . . ? C84' N6 C86' 124.4(18) . . ? C84 N6 C86' 64.9(13) . . ? C86 N6 C86' 171.7(15) . . ? C84' N6 C85 174.1(13) . . ? C84 N6 C85 116.6(8) . . ? C86 N6 C85 120.7(8) . . ? C86' N6 C85 51.7(13) . . ? C84' N6 C85' 113.4(17) . . ? C84 N6 C85' 172.9(13) . . ? C86 N6 C85' 50.3(12) . . ? C86' N6 C85' 122.1(17) . . ? C85 N6 C85' 70.4(12) . . ? C84 O12 C84' 63.7(12) . . ? O12 C84 N6 122.6(10) . . ? O12 C84 H84A 118.7 . . ? N6 C84 H84A 118.7 . . ? N6 C85 H85A 109.5 . . ? N6 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? N6 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? N6 C86 H86A 109.5 . . ? N6 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? N6 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? O12 C84' N6 114(2) . . ? O12 C84' H84B 123.1 . . ? N6 C84' H84B 123.1 . . ? N6 C85' H85D 109.5 . . ? N6 C85' H85E 109.5 . . ? H85D C85' H85E 109.5 . . ? N6 C85' H85F 109.5 . . ? H85D C85' H85F 109.5 . . ? H85E C85' H85F 109.5 . . ? N6 C86' H86D 109.5 . . ? N6 C86' H86E 109.5 . . ? H86D C86' H86E 109.5 . . ? N6 C86' H86F 109.5 . . ? H86D C86' H86F 109.5 . . ? H86E C86' H86F 109.5 . . ? 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 O2 Cu1 O1 C1 49(3) . . . . ? N1 Cu1 O1 C1 -7.5(5) . . . . ? O4 Cu1 O1 C1 178.8(5) . . . . ? O1 Cu1 O2 C17 -36(3) . . . . ? N1 Cu1 O2 C17 21.1(4) . . . . ? O4 Cu1 O2 C17 -165.3(4) . . . . ? O1 Cu1 O2 Cu2 99(3) . . . . ? N1 Cu1 O2 Cu2 155.8(3) . . . . ? O4 Cu1 O2 Cu2 -30.6(3) . . . . ? O3 Cu2 O2 C17 30.7(19) . . . . ? N2 Cu2 O2 C17 -27.7(4) . . . . ? O5 Cu2 O2 C17 162.3(3) . . . . ? O3 Cu2 O2 Cu1 -104.7(17) . . . . ? N2 Cu2 O2 Cu1 -163.1(3) . . . . ? O5 Cu2 O2 Cu1 26.9(3) . . . . ? O2 Cu2 O3 C25 -66.6(19) . . . . ? N2 Cu2 O3 C25 -8.6(6) . . . . ? O5 Cu2 O3 C25 161.6(6) . . . . ? O1 Cu1 O4 C34 -152.4(6) . . . . ? O2 Cu1 O4 C34 24.2(6) . . . . ? N1 Cu1 O4 C34 113.5(18) . . . . ? O3 Cu2 O5 C34 163.4(6) . . . . ? O2 Cu2 O5 C34 -12.4(6) . . . . ? N2 Cu2 O5 C34 -97.0(14) . . . . ? N3 Cu3 O6 C41 -14.7(6) . . . . ? O7 Cu3 O6 C41 -44(3) . . . . ? O9 Cu3 O6 C41 172.4(6) . . . . ? O8 Cu4 O7 C57 50.5(18) . . . . ? N4 Cu4 O7 C57 -21.0(4) . . . . ? O10 Cu4 O7 C57 165.7(4) . . . . ? O8 Cu4 O7 Cu3 -99.8(16) . . . . ? N4 Cu4 O7 Cu3 -171.3(3) . . . . ? O10 Cu4 O7 Cu3 15.3(3) . . . . ? O6 Cu3 O7 C57 49(3) . . . . ? N3 Cu3 O7 C57 19.4(4) . . . . ? O9 Cu3 O7 C57 -167.7(4) . . . . ? O6 Cu3 O7 Cu4 -160(3) . . . . ? N3 Cu3 O7 Cu4 170.0(3) . . . . ? O9 Cu3 O7 Cu4 -17.1(3) . . . . ? O7 Cu4 O8 C65 -71.3(18) . . . . ? N4 Cu4 O8 C65 -0.2(5) . . . . ? O10 Cu4 O8 C65 173.3(5) . . . . ? O6 Cu3 O9 C74 -166.5(7) . . . . ? N3 Cu3 O9 C74 88.7(16) . . . . ? O7 Cu3 O9 C74 15.7(7) . . . . ? O8 Cu4 O10 C74 164.0(7) . . . . ? O7 Cu4 O10 C74 -9.9(7) . . . . ? N4 Cu4 O10 C74 -94.1(17) . . . . ? O1 Cu1 N1 C15 7.1(6) . . . . ? O2 Cu1 N1 C15 -169.2(6) . . . . ? O4 Cu1 N1 C15 101.0(19) . . . . ? O1 Cu1 N1 C16 -176.5(4) . . . . ? O2 Cu1 N1 C16 7.3(4) . . . . ? O4 Cu1 N1 C16 -82.6(19) . . . . ? O3 Cu2 N2 C19 7.9(6) . . . . ? O2 Cu2 N2 C19 -176.9(6) . . . . ? O5 Cu2 N2 C19 -91.4(13) . . . . ? O3 Cu2 N2 C18 -175.0(4) . . . . ? O2 Cu2 N2 C18 0.2(4) . . . . ? O5 Cu2 N2 C18 85.8(14) . . . . ? O6 Cu3 N3 C55 11.5(6) . . . . ? O7 Cu3 N3 C55 -170.3(6) . . . . ? O9 Cu3 N3 C55 116.2(14) . . . . ? O6 Cu3 N3 C56 -170.6(4) . . . . ? O7 Cu3 N3 C56 7.7(4) . . . . ? O9 Cu3 N3 C56 -65.8(16) . . . . ? O8 Cu4 N4 C59 5.7(6) . . . . ? O7 Cu4 N4 C59 179.3(6) . . . . ? O10 Cu4 N4 C59 -95.9(17) . . . . ? O8 Cu4 N4 C58 -178.3(4) . . . . ? O7 Cu4 N4 C58 -4.6(4) . . . . ? O10 Cu4 N4 C58 80.1(16) . . . . ? Cu1 O1 C1 C2 -175.1(4) . . . . ? Cu1 O1 C1 C6 4.6(9) . . . . ? O1 C1 C2 C3 178.3(6) . . . . ? C6 C1 C2 C3 -1.4(9) . . . . ? O1 C1 C2 C7 0.0(9) . . . . ? C6 C1 C2 C7 -179.8(5) . . . . ? C1 C2 C3 C4 -0.7(10) . . . . ? C7 C2 C3 C4 177.6(6) . . . . ? C2 C3 C4 C5 2.4(10) . . . . ? C2 C3 C4 C11 -179.9(6) . . . . ? C3 C4 C5 C6 -1.9(9) . . . . ? C11 C4 C5 C6 -179.6(6) . . . . ? C4 C5 C6 C1 -0.2(9) . . . . ? C4 C5 C6 C15 -179.5(6) . . . . ? O1 C1 C6 C5 -177.8(6) . . . . ? C2 C1 C6 C5 1.9(9) . . . . ? O1 C1 C6 C15 1.5(9) . . . . ? C2 C1 C6 C15 -178.8(6) . . . . ? C3 C2 C7 C8 -118.1(7) . . . . ? C1 C2 C7 C8 60.1(8) . . . . ? C3 C2 C7 C9 122.1(7) . . . . ? C1 C2 C7 C9 -59.7(8) . . . . ? C3 C2 C7 C10 3.0(9) . . . . ? C1 C2 C7 C10 -178.8(6) . . . . ? C5 C4 C11 C12' 179.3(13) . . . . ? C3 C4 C11 C12' 1.7(15) . . . . ? C5 C4 C11 C14 110.2(9) . . . . ? C3 C4 C11 C14 -67.4(10) . . . . ? C5 C4 C11 C13 -20.4(12) . . . . ? C3 C4 C11 C13 162.0(9) . . . . ? C5 C4 C11 C13' -46.8(13) . . . . ? C3 C4 C11 C13' 135.6(12) . . . . ? C5 C4 C11 C12 -135.7(9) . . . . ? C3 C4 C11 C12 46.7(10) . . . . ? C5 C4 C11 C14' 65.6(11) . . . . ? C3 C4 C11 C14' -112.0(10) . . . . ? C16 N1 C15 C6 179.8(6) . . . . ? Cu1 N1 C15 C6 -4.1(10) . . . . ? C5 C6 C15 N1 177.7(6) . . . . ? C1 C6 C15 N1 -1.6(10) . . . . ? C15 N1 C16 C17 145.0(6) . . . . ? Cu1 N1 C16 C17 -31.6(6) . . . . ? Cu1 O2 C17 C18 -167.2(4) . . . . ? Cu2 O2 C17 C18 48.7(5) . . . . ? Cu1 O2 C17 C16 -44.0(5) . . . . ? Cu2 O2 C17 C16 172.0(4) . . . . ? N1 C16 C17 O2 48.3(6) . . . . ? N1 C16 C17 C18 167.0(5) . . . . ? C19 N2 C18 C17 -157.3(6) . . . . ? Cu2 N2 C18 C17 25.4(6) . . . . ? O2 C17 C18 N2 -47.4(6) . . . . ? C16 C17 C18 N2 -166.2(5) . . . . ? C18 N2 C19 C20 178.6(6) . . . . ? Cu2 N2 C19 C20 -4.5(9) . . . . ? N2 C19 C20 C25 -1.5(10) . . . . ? N2 C19 C20 C21 179.7(6) . . . . ? C25 C20 C21 C22 -1.3(10) . . . . ? C19 C20 C21 C22 177.4(6) . . . . ? C20 C21 C22 C23 1.1(10) . . . . ? C20 C21 C22 C26 -177.0(6) . . . . ? C21 C22 C23 C24 -0.2(10) . . . . ? C26 C22 C23 C24 177.9(6) . . . . ? C22 C23 C24 C25 -0.5(11) . . . . ? C22 C23 C24 C30 -176.6(6) . . . . ? Cu2 O3 C25 C20 5.7(9) . . . . ? Cu2 O3 C25 C24 -175.3(4) . . . . ? C21 C20 C25 O3 179.7(6) . . . . ? C19 C20 C25 O3 1.0(10) . . . . ? C21 C20 C25 C24 0.6(9) . . . . ? C19 C20 C25 C24 -178.1(6) . . . . ? C23 C24 C25 O3 -178.9(6) . . . . ? C30 C24 C25 O3 -2.7(9) . . . . ? C23 C24 C25 C20 0.2(9) . . . . ? C30 C24 C25 C20 176.4(6) . . . . ? C21 C22 C26 C29 -120.5(7) . . . . ? C23 C22 C26 C29 61.5(8) . . . . ? C21 C22 C26 C28 1.4(9) . . . . ? C23 C22 C26 C28 -176.5(6) . . . . ? C21 C22 C26 C27 118.9(7) . . . . ? C23 C22 C26 C27 -59.0(8) . . . . ? C23 C24 C30 C32 108.9(8) . . . . ? C25 C24 C30 C32 -67.2(8) . . . . ? C23 C24 C30 C31 -10.3(10) . . . . ? C25 C24 C30 C31 173.6(6) . . . . ? C23 C24 C30 C33 -129.3(7) . . . . ? C25 C24 C30 C33 54.6(9) . . . . ? Cu1 O4 C34 O5 -15.9(10) . . . . ? Cu1 O4 C34 C35 164.5(4) . . . . ? Cu2 O5 C34 O4 8.1(10) . . . . ? Cu2 O5 C34 C35 -172.3(4) . . . . ? O4 C34 C35 C36 -178.7(6) . . . . ? O5 C34 C35 C36 1.6(9) . . . . ? O4 C34 C35 C40 -0.3(9) . . . . ? O5 C34 C35 C40 -179.9(6) . . . . ? C40 C35 C36 C37 -0.9(11) . . . . ? C34 C35 C36 C37 177.6(7) . . . . ? C35 C36 C37 C38 1.9(14) . . . . ? C36 C37 C38 C39 -2.5(16) . . . . ? C37 C38 C39 C40 2.1(15) . . . . ? C38 C39 C40 C35 -1.2(12) . . . . ? C36 C35 C40 C39 0.6(11) . . . . ? C34 C35 C40 C39 -177.9(7) . . . . ? Cu3 O6 C41 C46 10.7(9) . . . . ? Cu3 O6 C41 C42 -170.3(4) . . . . ? O6 C41 C42 C43 178.1(6) . . . . ? C46 C41 C42 C43 -2.9(9) . . . . ? O6 C41 C42 C47 -3.2(9) . . . . ? C46 C41 C42 C47 175.8(6) . . . . ? C41 C42 C43 C44 1.1(10) . . . . ? C47 C42 C43 C44 -177.5(6) . . . . ? C42 C43 C44 C45 1.8(10) . . . . ? C42 C43 C44 C51 178.6(6) . . . . ? C43 C44 C45 C46 -2.9(9) . . . . ? C51 C44 C45 C46 -179.6(6) . . . . ? O6 C41 C46 C45 -179.2(6) . . . . ? C42 C41 C46 C45 1.9(9) . . . . ? O6 C41 C46 C55 1.6(10) . . . . ? C42 C41 C46 C55 -177.4(6) . . . . ? C44 C45 C46 C41 1.1(10) . . . . ? C44 C45 C46 C55 -179.6(6) . . . . ? C43 C42 C47 C48 -121.3(7) . . . . ? C41 C42 C47 C48 60.1(8) . . . . ? C43 C42 C47 C50 -0.9(9) . . . . ? C41 C42 C47 C50 -179.5(6) . . . . ? C43 C42 C47 C49 117.4(7) . . . . ? C41 C42 C47 C49 -61.3(8) . . . . ? C45 C44 C51 C52 115.0(7) . . . . ? C43 C44 C51 C52 -61.7(8) . . . . ? C45 C44 C51 C53 -6.8(9) . . . . ? C43 C44 C51 C53 176.5(6) . . . . ? C45 C44 C51 C54 -126.7(7) . . . . ? C43 C44 C51 C54 56.7(8) . . . . ? C56 N3 C55 C46 177.8(6) . . . . ? Cu3 N3 C55 C46 -4.4(9) . . . . ? C41 C46 C55 N3 -4.7(10) . . . . ? C45 C46 C55 N3 176.0(6) . . . . ? C55 N3 C56 C57 146.9(6) . . . . ? Cu3 N3 C56 C57 -31.2(6) . . . . ? Cu4 O7 C57 C56 161.6(4) . . . . ? Cu3 O7 C57 C56 -41.1(6) . . . . ? Cu4 O7 C57 C58 40.7(6) . . . . ? Cu3 O7 C57 C58 -162.0(4) . . . . ? N3 C56 C57 O7 46.2(6) . . . . ? N3 C56 C57 C58 163.9(5) . . . . ? C59 N4 C58 C57 -156.4(6) . . . . ? Cu4 N4 C58 C57 27.2(6) . . . . ? O7 C57 C58 N4 -43.0(6) . . . . ? C56 C57 C58 N4 -160.8(5) . . . . ? C58 N4 C59 C60 177.7(6) . . . . ? Cu4 N4 C59 C60 -6.6(9) . . . . ? N4 C59 C60 C61 -176.0(6) . . . . ? N4 C59 C60 C65 0.8(10) . . . . ? C65 C60 C61 C62 -1.5(9) . . . . ? C59 C60 C61 C62 175.4(6) . . . . ? C60 C61 C62 C63 1.5(9) . . . . ? C60 C61 C62 C70 -178.0(6) . . . . ? C61 C62 C63 C64 -0.4(9) . . . . ? C70 C62 C63 C64 179.2(6) . . . . ? C62 C63 C64 C65 -0.9(9) . . . . ? C62 C63 C64 C66 178.8(6) . . . . ? Cu4 O8 C65 C60 -4.5(9) . . . . ? Cu4 O8 C65 C64 177.0(4) . . . . ? C61 C60 C65 O8 -178.4(6) . . . . ? C59 C60 C65 O8 5.0(10) . . . . ? C61 C60 C65 C64 0.2(9) . . . . ? C59 C60 C65 C64 -176.4(6) . . . . ? C63 C64 C65 O8 179.5(6) . . . . ? C66 C64 C65 O8 -0.1(9) . . . . ? C63 C64 C65 C60 0.9(9) . . . . ? C66 C64 C65 C60 -178.7(5) . . . . ? C63 C64 C66 C68 123.5(6) . . . . ? C65 C64 C66 C68 -56.8(8) . . . . ? C63 C64 C66 C67 -115.3(6) . . . . ? C65 C64 C66 C67 64.3(7) . . . . ? C63 C64 C66 C69 3.7(8) . . . . ? C65 C64 C66 C69 -176.6(6) . . . . ? C61 C62 C70 C73 4.1(9) . . . . ? C63 C62 C70 C73 -175.4(6) . . . . ? C61 C62 C70 C71 124.5(7) . . . . ? C63 C62 C70 C71 -55.0(7) . . . . ? C61 C62 C70 C72 -115.4(7) . . . . ? C63 C62 C70 C72 65.1(8) . . . . ? Cu4 O10 C74 O9 11.0(12) . . . . ? Cu4 O10 C74 C75 -167.4(5) . . . . ? Cu3 O9 C74 O10 -15.0(12) . . . . ? Cu3 O9 C74 C75 163.4(5) . . . . ? O10 C74 C75 C80 179.9(7) . . . . ? O9 C74 C75 C80 1.3(10) . . . . ? O10 C74 C75 C76 0.8(10) . . . . ? O9 C74 C75 C76 -177.8(6) . . . . ? C80 C75 C76 C77 -0.7(11) . . . . ? C74 C75 C76 C77 178.4(7) . . . . ? C75 C76 C77 C78 1.1(13) . . . . ? C76 C77 C78 C79 -1.5(14) . . . . ? C77 C78 C79 C80 1.5(14) . . . . ? C76 C75 C80 C79 0.7(11) . . . . ? C74 C75 C80 C79 -178.4(7) . . . . ? C78 C79 C80 C75 -1.1(13) . . . . ? C83 N5 C81 O11 -2.8(14) . . . . ? C82 N5 C81 O11 179.6(9) . . . . ? C84' O12 C84 N6 -3.9(13) . . . . ? C84' N6 C84 O12 4.1(13) . . . . ? C86 N6 C84 O12 -5.1(14) . . . . ? C86' N6 C84 O12 178.7(16) . . . . ? C85 N6 C84 O12 178.8(9) . . . . ? C85' N6 C84 O12 -10(10) . . . . ? C84 O12 C84' N6 3.7(12) . . . . ? C84 N6 C84' O12 -3.4(11) . . . . ? C86 N6 C84' O12 168(2) . . . . ? C86' N6 C84' O12 -9(3) . . . . ? C85 N6 C84' O12 -57(13) . . . . ? C85' N6 C84' O12 174.7(16) . . . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.171 _refine_diff_density_min -0.825 _refine_diff_density_rms 0.125 # Attachment '21.cif' data_r80811d _database_code_depnum_ccdc_archive 'CCDC 702845' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C79 H121 Cu4 N7 O13' _chemical_formula_sum 'C79 H121 Cu4 N7 O13' _chemical_formula_weight 1630.99 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.670(3) _cell_length_b 16.814(3) _cell_length_c 19.012(4) _cell_angle_alpha 99.93(3) _cell_angle_beta 97.97(3) _cell_angle_gamma 98.08(3) _cell_volume 4201.8(15) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 10349 _cell_measurement_theta_min 2.027 _cell_measurement_theta_max 27.136 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.289 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1728 _exptl_absorpt_coefficient_mu 1.060 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.8160 _exptl_absorpt_correction_T_max 0.8834 _exptl_absorpt_process_details crystalclear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type 'rigaku saturn' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 24583 _diffrn_reflns_av_R_equivalents 0.0273 _diffrn_reflns_av_sigmaI/netI 0.0466 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 25.02 _reflns_number_total 14715 _reflns_number_gt 12229 _reflns_threshold_expression >2sigma(I) _computing_data_collection crystalclear _computing_cell_refinement crystalclear _computing_data_reduction crystalclear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0594P)^2^+1.2338P] 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 14715 _refine_ls_number_parameters 1004 _refine_ls_number_restraints 162 _refine_ls_R_factor_all 0.0481 _refine_ls_R_factor_gt 0.0383 _refine_ls_wR_factor_ref 0.1040 _refine_ls_wR_factor_gt 0.0979 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.002 _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 0.58515(2) 0.405514(19) 0.107750(16) 0.01803(9) Uani 1 1 d . . . Cu2 Cu 0.58114(2) 0.345690(19) 0.253231(15) 0.01753(9) Uani 1 1 d . . . Cu3 Cu 0.19671(2) 0.27830(2) 0.388106(16) 0.01968(9) Uani 1 1 d . . . Cu4 Cu 0.25018(2) 0.32856(2) 0.556108(16) 0.02112(9) Uani 1 1 d . . . O1 O 0.66832(15) 0.41872(11) 0.03683(9) 0.0232(4) Uani 1 1 d . . . O2 O 0.50669(13) 0.39908(11) 0.18583(9) 0.0185(4) Uani 1 1 d . . . O3 O 0.62930(15) 0.29100(12) 0.32687(9) 0.0233(4) Uani 1 1 d . . . O4 O 0.57861(15) 0.28665(11) 0.08197(9) 0.0255(4) Uani 1 1 d . . . O5 O 0.56047(15) 0.24210(12) 0.18563(9) 0.0257(5) Uani 1 1 d . . . O6 O 0.72522(15) 0.40402(13) 0.20371(10) 0.0289(5) Uani 1 1 d . . . O7 O 0.11541(14) 0.19714(12) 0.31315(10) 0.0253(4) Uani 1 1 d . . . O8 O 0.28766(14) 0.35601(12) 0.46645(9) 0.0228(4) Uani 1 1 d . . . O9 O 0.22517(14) 0.31611(12) 0.64963(9) 0.0250(4) Uani 1 1 d . . . O10 O 0.07704(14) 0.31803(13) 0.41758(10) 0.0273(5) Uani 1 1 d . . . O11 O 0.12118(15) 0.36354(13) 0.53793(10) 0.0292(5) Uani 1 1 d . . . O12 O 0.18671(16) 0.18424(13) 0.47779(11) 0.0322(5) Uani 1 1 d . . . N1 N 0.55451(17) 0.51475(14) 0.11454(11) 0.0189(5) Uani 1 1 d . . . N2 N 0.60367(16) 0.44938(14) 0.31912(11) 0.0186(5) Uani 1 1 d . . . N3 N 0.8858(2) 0.38784(18) 0.23592(14) 0.0381(7) Uani 1 1 d . . . N4 N 0.31566(16) 0.26749(14) 0.34617(11) 0.0204(5) Uani 1 1 d . . . N5 N 0.37504(17) 0.28889(15) 0.56746(11) 0.0248(5) Uani 1 1 d . . . N6 N 0.0804(2) 0.11784(17) 0.53911(13) 0.0356(6) Uani 1 1 d . . . C1 C 0.6944(2) 0.48425(16) 0.01078(13) 0.0179(6) Uani 1 1 d . . . C2 C 0.7661(2) 0.48273(16) -0.03791(13) 0.0181(6) Uani 1 1 d . . . C3 C 0.7923(2) 0.55267(16) -0.06477(13) 0.0196(6) Uani 1 1 d . . . H3 H 0.8409 0.5521 -0.0945 0.024 Uiso 1 1 calc R . . C4 C 0.7511(2) 0.62477(16) -0.05051(13) 0.0200(6) Uani 1 1 d . . . C5 C 0.6820(2) 0.62523(16) -0.00488(13) 0.0211(6) Uani 1 1 d . . . H5 H 0.6525 0.6715 0.0053 0.025 Uiso 1 1 calc R . . C6 C 0.6541(2) 0.55739(16) 0.02727(13) 0.0182(6) Uani 1 1 d . . . C7 C 0.8093(2) 0.40475(17) -0.06201(15) 0.0237(6) Uani 1 1 d . . . C8 C 0.8651(3) 0.3770(2) 0.00285(18) 0.0433(9) Uani 1 1 d . . . H8A H 0.9198 0.4194 0.0272 0.065 Uiso 1 1 calc R . . H8B H 0.8905 0.3281 -0.0139 0.065 Uiso 1 1 calc R . . H8C H 0.8198 0.3663 0.0358 0.065 Uiso 1 1 calc R . . C9 C 0.7241(2) 0.33621(18) -0.10056(17) 0.0333(7) Uani 1 1 d . . . H9A H 0.6760 0.3281 -0.0691 0.050 Uiso 1 1 calc R . . H9B H 0.7503 0.2866 -0.1132 0.050 Uiso 1 1 calc R . . H9C H 0.6923 0.3507 -0.1437 0.050 Uiso 1 1 calc R . . C10 C 0.8828(3) 0.4163(2) -0.11508(19) 0.0399(8) Uani 1 1 d . . . H10A H 0.8493 0.4318 -0.1571 0.060 Uiso 1 1 calc R . . H10B H 0.9067 0.3659 -0.1293 0.060 Uiso 1 1 calc R . . H10C H 0.9385 0.4584 -0.0920 0.060 Uiso 1 1 calc R . . C11 C 0.7856(2) 0.69748(17) -0.08583(14) 0.0240(6) Uani 1 1 d . . . C12 C 0.8975(3) 0.7280(2) -0.05882(17) 0.0373(8) Uani 1 1 d . . . H12A H 0.9195 0.7736 -0.0803 0.056 Uiso 1 1 calc R . . H12B H 0.9343 0.6847 -0.0721 0.056 Uiso 1 1 calc R . . H12C H 0.9092 0.7450 -0.0071 0.056 Uiso 1 1 calc R . . C13 C 0.7672(2) 0.66943(18) -0.16842(14) 0.0276(7) Uani 1 1 d . . . H13A H 0.6965 0.6537 -0.1857 0.041 Uiso 1 1 calc R . . H13B H 0.8002 0.6235 -0.1810 0.041 Uiso 1 1 calc R . . H13C H 0.7933 0.7135 -0.1902 0.041 Uiso 1 1 calc R . . C14 C 0.7286(3) 0.76784(19) -0.06717(18) 0.0421(9) Uani 1 1 d . . . H14A H 0.7496 0.8111 -0.0916 0.063 Uiso 1 1 calc R . . H14B H 0.7421 0.7881 -0.0158 0.063 Uiso 1 1 calc R . . H14C H 0.6580 0.7486 -0.0824 0.063 Uiso 1 1 calc R . . C15 C 0.5850(2) 0.56762(17) 0.07740(13) 0.0196(6) Uani 1 1 d . . . H15 H 0.5602 0.6167 0.0835 0.023 Uiso 1 1 calc R . . C16 C 0.4816(2) 0.53100(17) 0.16280(14) 0.0212(6) Uani 1 1 d . . . H16A H 0.4141 0.5172 0.1355 0.025 Uiso 1 1 calc R . . H16B H 0.4937 0.5885 0.1855 0.025 Uiso 1 1 calc R . . C17 C 0.4941(2) 0.47847(17) 0.22019(13) 0.0203(6) Uani 1 1 d . . . H17 H 0.4330 0.4731 0.2417 0.024 Uiso 1 1 calc R . . C18 C 0.5833(2) 0.51532(16) 0.28043(13) 0.0205(6) Uani 1 1 d . . . H18A H 0.6413 0.5349 0.2601 0.025 Uiso 1 1 calc R . . H18B H 0.5673 0.5609 0.3131 0.025 Uiso 1 1 calc R . . C19 C 0.6389(2) 0.46358(17) 0.38759(13) 0.0198(6) Uani 1 1 d . . . H19 H 0.6494 0.5177 0.4122 0.024 Uiso 1 1 calc R . . C20 C 0.6632(2) 0.40316(17) 0.42888(13) 0.0200(6) Uani 1 1 d . . . C21 C 0.6946(2) 0.43031(18) 0.50453(13) 0.0220(6) Uani 1 1 d . . . H21 H 0.7014 0.4858 0.5242 0.026 Uiso 1 1 calc R . . C22 C 0.7153(2) 0.37739(19) 0.54946(14) 0.0236(6) Uani 1 1 d . . . C23 C 0.7050(2) 0.29420(18) 0.51694(14) 0.0243(6) Uani 1 1 d . . . H23 H 0.7178 0.2574 0.5470 0.029 Uiso 1 1 calc R . . C24 C 0.6772(2) 0.26330(17) 0.44347(14) 0.0210(6) Uani 1 1 d . . . C25 C 0.65606(19) 0.31954(17) 0.39682(13) 0.0188(6) Uani 1 1 d . . . C26 C 0.7459(2) 0.40378(19) 0.63192(14) 0.0280(7) Uani 1 1 d . . . C27 C 0.7623(3) 0.4967(2) 0.65605(17) 0.0565(11) Uani 1 1 d . . . H27A H 0.8122 0.5214 0.6319 0.085 Uiso 1 1 calc R . . H27B H 0.7844 0.5111 0.7075 0.085 Uiso 1 1 calc R . . H27C H 0.7005 0.5161 0.6440 0.085 Uiso 1 1 calc R . . C28 C 0.6633(3) 0.3669(3) 0.66903(16) 0.0479(10) Uani 1 1 d . . . H28A H 0.6023 0.3863 0.6542 0.072 Uiso 1 1 calc R . . H28B H 0.6827 0.3831 0.7206 0.072 Uiso 1 1 calc R . . H28C H 0.6529 0.3083 0.6556 0.072 Uiso 1 1 calc R . . C29 C 0.8424(3) 0.3735(3) 0.65746(16) 0.0502(10) Uani 1 1 d . . . H29A H 0.8328 0.3149 0.6433 0.075 Uiso 1 1 calc R . . H29B H 0.8593 0.3889 0.7092 0.075 Uiso 1 1 calc R . . H29C H 0.8957 0.3976 0.6359 0.075 Uiso 1 1 calc R . . C30 C 0.6677(2) 0.17169(19) 0.41158(15) 0.0293(7) Uani 1 1 d . . . C31 C 0.5610(2) 0.13665(19) 0.37037(17) 0.0365(8) Uani 1 1 d . . . H31A H 0.5134 0.1467 0.4022 0.055 Uiso 1 1 calc R . . H31B H 0.5555 0.0787 0.3535 0.055 Uiso 1 1 calc R . . H31C H 0.5477 0.1627 0.3297 0.055 Uiso 1 1 calc R . . C32 C 0.7423(3) 0.1581(2) 0.35940(18) 0.0401(8) Uani 1 1 d . . . H32A H 0.7271 0.1849 0.3195 0.060 Uiso 1 1 calc R . . H32B H 0.7376 0.1004 0.3415 0.060 Uiso 1 1 calc R . . H32C H 0.8091 0.1803 0.3844 0.060 Uiso 1 1 calc R . . C33 C 0.6879(4) 0.1218(2) 0.47026(18) 0.0558(11) Uani 1 1 d . . . H33A H 0.7542 0.1415 0.4973 0.084 Uiso 1 1 calc R . . H33B H 0.6825 0.0652 0.4482 0.084 Uiso 1 1 calc R . . H33C H 0.6397 0.1272 0.5023 0.084 Uiso 1 1 calc R . . C34 C 0.5704(2) 0.23263(17) 0.11994(14) 0.0234(6) Uani 1 1 d . . . C35 C 0.5764(3) 0.14669(19) 0.08344(16) 0.0390(8) Uani 1 1 d . . . H35A H 0.5539 0.1397 0.0323 0.059 Uiso 1 1 calc R . . H35B H 0.5346 0.1080 0.1028 0.059 Uiso 1 1 calc R . . H35C H 0.6445 0.1377 0.0920 0.059 Uiso 1 1 calc R . . C36 C 0.8071(3) 0.3953(3) 0.19253(18) 0.0517(11) Uani 1 1 d . . . H36 H 0.8160 0.3935 0.1447 0.062 Uiso 1 1 calc R . . C37 C 0.9842(3) 0.3828(4) 0.2187(3) 0.105(2) Uani 1 1 d . . . H37A H 0.9788 0.3594 0.1683 0.158 Uiso 1 1 calc R . . H37B H 1.0160 0.3490 0.2474 0.158 Uiso 1 1 calc R . . H37C H 1.0236 0.4367 0.2290 0.158 Uiso 1 1 calc R . . C38 C 0.8760(5) 0.3867(7) 0.3039(3) 0.188(3) Uani 1 1 d U . . H38A H 0.8828 0.4418 0.3302 0.283 Uiso 1 1 calc R . . H38B H 0.9270 0.3603 0.3255 0.283 Uiso 1 1 calc R . . H38C H 0.8112 0.3571 0.3053 0.283 Uiso 1 1 calc R . . C39 C 0.1442(2) 0.14464(17) 0.26359(13) 0.0211(6) Uani 1 1 d . . . C40 C 0.0720(2) 0.07858(18) 0.21999(14) 0.0242(6) Uani 1 1 d . . . C41 C 0.1023(2) 0.02785(18) 0.16513(15) 0.0275(7) Uani 1 1 d . . . H41 H 0.0544 -0.0142 0.1365 0.033 Uiso 1 1 calc R . . C42 C 0.2005(2) 0.03490(17) 0.14918(14) 0.0244(6) Uani 1 1 d . . . C43 C 0.2702(2) 0.09521(17) 0.19352(14) 0.0232(6) Uani 1 1 d . . . H43 H 0.3363 0.1005 0.1860 0.028 Uiso 1 1 calc R . . C44 C 0.2447(2) 0.15034(16) 0.25095(13) 0.0198(6) Uani 1 1 d . . . C45 C -0.0361(2) 0.0652(2) 0.23428(15) 0.0332(7) Uani 1 1 d . . . C46 C -0.0870(3) 0.1374(2) 0.21881(19) 0.0466(9) Uani 1 1 d . . . H46A H -0.1551 0.1280 0.2270 0.070 Uiso 1 1 calc R . . H46B H -0.0862 0.1425 0.1694 0.070 Uiso 1 1 calc R . . H46C H -0.0516 0.1869 0.2504 0.070 Uiso 1 1 calc R . . C47 C -0.0986(3) -0.0131(3) 0.1862(2) 0.0568(11) Uani 1 1 d . . . H47A H -0.0640 -0.0584 0.1904 0.085 Uiso 1 1 calc R . . H47B H -0.1084 -0.0064 0.1367 0.085 Uiso 1 1 calc R . . H47C H -0.1624 -0.0235 0.2015 0.085 Uiso 1 1 calc R . . C48 C -0.0367(3) 0.0564(2) 0.31317(17) 0.0445(9) Uani 1 1 d . . . H48A H -0.0010 0.0133 0.3232 0.067 Uiso 1 1 calc R . . H48B H -0.1046 0.0435 0.3208 0.067 Uiso 1 1 calc R . . H48C H -0.0048 0.1070 0.3449 0.067 Uiso 1 1 calc R . . C49 C 0.2229(3) -0.02313(19) 0.08374(16) 0.0327(7) Uani 1 1 d . . . C50 C 0.2099(3) -0.1110(2) 0.0974(2) 0.0468(9) Uani 1 1 d . . . H50A H 0.2236 -0.1472 0.0565 0.070 Uiso 1 1 calc R . . H50B H 0.1423 -0.1274 0.1044 0.070 Uiso 1 1 calc R . . H50C H 0.2555 -0.1133 0.1399 0.070 Uiso 1 1 calc R . . C51 C 0.1511(3) -0.0193(2) 0.01554(16) 0.0505(10) Uani 1 1 d . . . H51A H 0.1563 0.0364 0.0089 0.076 Uiso 1 1 calc R . . H51B H 0.0837 -0.0392 0.0207 0.076 Uiso 1 1 calc R . . H51C H 0.1683 -0.0526 -0.0257 0.076 Uiso 1 1 calc R . . C52 C 0.3297(3) 0.0013(2) 0.07073(17) 0.0396(8) Uani 1 1 d . . . H52A H 0.3381 0.0558 0.0609 0.059 Uiso 1 1 calc R . . H52B H 0.3421 -0.0362 0.0301 0.059 Uiso 1 1 calc R . . H52C H 0.3763 -0.0003 0.1130 0.059 Uiso 1 1 calc R . . C53 C 0.3239(2) 0.21280(17) 0.29162(13) 0.0209(6) Uani 1 1 d . . . H53 H 0.3866 0.2142 0.2777 0.025 Uiso 1 1 calc R . . C54 C 0.4010(2) 0.33045(19) 0.38245(15) 0.0269(7) Uani 1 1 d . . . H54A H 0.4007 0.3792 0.3616 0.032 Uiso 1 1 calc R . . H54B H 0.4634 0.3106 0.3774 0.032 Uiso 1 1 calc R . . C55 C 0.3899(2) 0.34980(18) 0.46256(15) 0.0256(6) Uani 1 1 d . . . H55 H 0.4323 0.4023 0.4858 0.031 Uiso 1 1 calc R . . C56 C 0.4208(2) 0.2832(2) 0.50179(14) 0.0277(7) Uani 1 1 d . . . H56A H 0.3978 0.2297 0.4709 0.033 Uiso 1 1 calc R . . H56B H 0.4932 0.2911 0.5144 0.033 Uiso 1 1 calc R . . C57 C 0.4084(2) 0.25433(18) 0.61946(14) 0.0249(6) Uani 1 1 d . . . H57 H 0.4660 0.2314 0.6156 0.030 Uiso 1 1 calc R . . C58 C 0.3634(2) 0.24843(17) 0.68293(14) 0.0224(6) Uani 1 1 d . . . C59 C 0.4091(2) 0.20395(17) 0.73126(14) 0.0238(6) Uani 1 1 d . . . H59 H 0.4673 0.1844 0.7220 0.029 Uiso 1 1 calc R . . C60 C 0.3705(2) 0.18882(17) 0.79104(14) 0.0217(6) Uani 1 1 d . . . C61 C 0.2852(2) 0.22270(17) 0.80455(14) 0.0213(6) Uani 1 1 d . . . H61 H 0.2599 0.2149 0.8463 0.026 Uiso 1 1 calc R . . C62 C 0.2359(2) 0.26707(17) 0.76009(14) 0.0218(6) Uani 1 1 d . . . C63 C 0.2740(2) 0.27917(17) 0.69555(14) 0.0213(6) Uani 1 1 d . . . C64 C 0.4200(2) 0.13518(17) 0.83851(15) 0.0242(6) Uani 1 1 d . . . C65 C 0.4152(3) 0.04976(19) 0.79197(17) 0.0391(8) Uani 1 1 d . . . H65A H 0.3467 0.0269 0.7716 0.059 Uiso 1 1 calc R . . H65B H 0.4425 0.0147 0.8216 0.059 Uiso 1 1 calc R . . H65C H 0.4533 0.0544 0.7537 0.059 Uiso 1 1 calc R . . C66 C 0.5286(2) 0.1745(2) 0.86802(17) 0.0373(8) Uani 1 1 d . . . H66A H 0.5644 0.1791 0.8284 0.056 Uiso 1 1 calc R . . H66B H 0.5593 0.1413 0.8979 0.056 Uiso 1 1 calc R . . H66C H 0.5307 0.2281 0.8963 0.056 Uiso 1 1 calc R . . C67 C 0.3684(2) 0.1248(2) 0.90386(15) 0.0322(7) Uani 1 1 d . . . H67A H 0.3749 0.1770 0.9354 0.048 Uiso 1 1 calc R . . H67B H 0.3992 0.0880 0.9297 0.048 Uiso 1 1 calc R . . H67C H 0.2986 0.1028 0.8873 0.048 Uiso 1 1 calc R . . C68 C 0.1404(2) 0.29956(18) 0.77773(14) 0.0239(6) Uani 1 1 d . . . C69 C 0.1542(2) 0.39275(19) 0.78303(16) 0.0318(7) Uani 1 1 d . . . H69A H 0.0937 0.4119 0.7929 0.048 Uiso 1 1 calc R . . H69B H 0.1692 0.4058 0.7381 0.048 Uiso 1 1 calc R . . H69C H 0.2084 0.4188 0.8214 0.048 Uiso 1 1 calc R . . C70 C 0.0508(2) 0.2572(2) 0.71797(15) 0.0323(7) Uani 1 1 d . . . H70A H 0.0410 0.1991 0.7162 0.048 Uiso 1 1 calc R . . H70B H 0.0643 0.2681 0.6720 0.048 Uiso 1 1 calc R . . H70C H -0.0086 0.2779 0.7286 0.048 Uiso 1 1 calc R . . C71 C 0.1137(2) 0.2818(2) 0.84963(15) 0.0302(7) Uani 1 1 d . . . H71A H 0.1001 0.2236 0.8468 0.045 Uiso 1 1 calc R . . H71B H 0.0554 0.3049 0.8592 0.045 Uiso 1 1 calc R . . H71C H 0.1688 0.3057 0.8879 0.045 Uiso 1 1 calc R . . C72 C 0.0628(2) 0.3523(2) 0.47859(16) 0.0306(7) Uani 1 1 d . . . C73 C -0.0362(3) 0.3811(4) 0.48209(19) 0.0782(17) Uani 1 1 d . . . H73A H -0.0396 0.4257 0.4570 0.117 Uiso 1 1 calc R . . H73B H -0.0423 0.3990 0.5318 0.117 Uiso 1 1 calc R . . H73C H -0.0897 0.3368 0.4598 0.117 Uiso 1 1 calc R . . C74 C 0.1021(2) 0.16239(19) 0.49056(16) 0.0320(7) Uani 1 1 d . . . H74 H 0.0489 0.1786 0.4637 0.038 Uiso 1 1 calc R . . C75 C -0.0213(3) 0.0972(2) 0.55115(19) 0.0501(10) Uani 1 1 d . . . H75A H -0.0290 0.1283 0.5968 0.075 Uiso 1 1 calc R . . H75B H -0.0359 0.0398 0.5517 0.075 Uiso 1 1 calc R . . H75C H -0.0667 0.1098 0.5130 0.075 Uiso 1 1 calc R . . C76 C 0.1599(3) 0.0926(2) 0.58560(17) 0.0434(9) Uani 1 1 d . . . H76A H 0.2230 0.1074 0.5705 0.065 Uiso 1 1 calc R . . H76B H 0.1461 0.0343 0.5820 0.065 Uiso 1 1 calc R . . H76C H 0.1628 0.1193 0.6349 0.065 Uiso 1 1 calc R . . O13 O 0.5859(9) 0.1299(7) 0.6459(6) 0.085(3) Uani 0.429(9) 1 d PU A 1 N7 N 0.7057(10) 0.0684(9) 0.6646(8) 0.074(3) Uani 0.429(9) 1 d PU A 1 C77 C 0.6128(11) 0.0651(10) 0.6263(8) 0.064(3) Uani 0.429(9) 1 d PU A 1 C78 C 0.7371(16) -0.0196(12) 0.6170(10) 0.089(4) Uani 0.429(9) 1 d PU A 1 C79 C 0.7793(16) 0.0802(13) 0.6932(10) 0.113(4) Uani 0.429(9) 1 d PU A 1 O13' O 0.5343(6) 0.0935(5) 0.6123(5) 0.073(2) Uani 0.571(9) 1 d PU A 2 N7' N 0.6795(6) 0.0322(5) 0.6276(4) 0.0554(18) Uani 0.571(9) 1 d PU A 2 C77' C 0.5793(9) 0.0357(6) 0.5914(6) 0.072(2) Uani 0.571(9) 1 d PU A 2 C78' C 0.7114(10) -0.0393(7) 0.5869(6) 0.069(3) Uani 0.571(9) 1 d PU A 2 C79' C 0.7348(16) 0.1164(12) 0.6879(9) 0.148(5) Uani 0.571(9) 1 d PU A 2 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 0.02218(19) 0.01826(18) 0.01518(16) 0.00511(13) 0.00508(13) 0.00433(14) Cu2 0.02124(19) 0.01888(18) 0.01256(16) 0.00375(12) 0.00274(12) 0.00292(14) Cu3 0.01651(18) 0.0251(2) 0.01854(17) 0.00475(13) 0.00480(13) 0.00495(14) Cu4 0.01814(19) 0.0271(2) 0.01845(17) 0.00210(14) 0.00395(13) 0.00680(15) O1 0.0320(12) 0.0187(10) 0.0239(10) 0.0090(8) 0.0121(8) 0.0078(9) O2 0.0202(10) 0.0195(10) 0.0152(9) 0.0032(7) 0.0024(7) 0.0027(8) O3 0.0328(12) 0.0246(11) 0.0136(9) 0.0040(8) 0.0033(8) 0.0092(9) O4 0.0397(13) 0.0193(11) 0.0195(10) 0.0052(8) 0.0099(8) 0.0047(9) O5 0.0394(13) 0.0217(11) 0.0156(10) 0.0043(8) 0.0044(8) 0.0031(9) O6 0.0197(11) 0.0363(13) 0.0335(11) 0.0107(9) 0.0072(9) 0.0064(9) O7 0.0178(10) 0.0331(12) 0.0236(10) 0.0006(8) 0.0059(8) 0.0037(9) O8 0.0190(10) 0.0261(11) 0.0233(10) 0.0021(8) 0.0070(8) 0.0038(8) O9 0.0224(11) 0.0352(12) 0.0198(10) 0.0048(8) 0.0046(8) 0.0129(9) O10 0.0211(11) 0.0401(13) 0.0250(10) 0.0090(9) 0.0068(8) 0.0136(9) O11 0.0285(12) 0.0413(13) 0.0225(10) 0.0067(9) 0.0070(9) 0.0185(10) O12 0.0296(13) 0.0309(12) 0.0358(12) 0.0117(9) 0.0047(9) -0.0011(10) N1 0.0196(12) 0.0239(13) 0.0144(11) 0.0055(9) 0.0023(9) 0.0060(10) N2 0.0196(12) 0.0220(13) 0.0146(11) 0.0048(9) 0.0028(9) 0.0034(10) N3 0.0242(15) 0.0564(19) 0.0387(16) 0.0196(13) 0.0061(12) 0.0099(13) N4 0.0169(12) 0.0256(13) 0.0196(11) 0.0059(10) 0.0045(9) 0.0031(10) N5 0.0166(12) 0.0374(15) 0.0191(12) 0.0002(10) 0.0035(9) 0.0068(11) N6 0.0369(16) 0.0370(16) 0.0285(14) 0.0078(12) 0.0032(11) -0.0087(13) C1 0.0207(15) 0.0195(15) 0.0127(12) 0.0052(10) -0.0013(10) 0.0020(12) C2 0.0176(14) 0.0185(14) 0.0172(13) 0.0046(10) -0.0014(10) 0.0030(11) C3 0.0178(14) 0.0226(15) 0.0188(13) 0.0060(11) 0.0026(10) 0.0024(12) C4 0.0253(16) 0.0179(15) 0.0160(13) 0.0052(10) 0.0010(11) 0.0008(12) C5 0.0297(16) 0.0160(14) 0.0181(13) 0.0032(10) 0.0017(11) 0.0084(12) C6 0.0198(15) 0.0199(15) 0.0133(12) 0.0035(10) -0.0012(10) 0.0015(12) C7 0.0240(16) 0.0230(16) 0.0302(15) 0.0133(12) 0.0082(12) 0.0110(13) C8 0.038(2) 0.049(2) 0.052(2) 0.0253(17) 0.0032(16) 0.0239(18) C9 0.0356(19) 0.0215(17) 0.0442(18) 0.0017(13) 0.0141(14) 0.0082(14) C10 0.038(2) 0.0319(19) 0.062(2) 0.0157(16) 0.0297(17) 0.0171(16) C11 0.0320(17) 0.0198(15) 0.0222(14) 0.0071(11) 0.0080(12) 0.0039(13) C12 0.043(2) 0.0308(18) 0.0337(17) 0.0111(14) 0.0016(14) -0.0113(15) C13 0.0359(18) 0.0252(16) 0.0253(15) 0.0125(12) 0.0055(13) 0.0072(14) C14 0.068(3) 0.0247(18) 0.045(2) 0.0181(15) 0.0305(18) 0.0151(17) C15 0.0250(16) 0.0185(15) 0.0147(13) 0.0027(10) -0.0009(11) 0.0067(12) C16 0.0204(15) 0.0256(16) 0.0202(13) 0.0058(11) 0.0062(11) 0.0082(12) C17 0.0199(15) 0.0262(16) 0.0168(13) 0.0051(11) 0.0057(11) 0.0071(12) C18 0.0244(15) 0.0188(15) 0.0181(13) 0.0037(11) 0.0027(11) 0.0036(12) C19 0.0179(14) 0.0221(15) 0.0180(13) 0.0013(11) 0.0025(10) 0.0028(12) C20 0.0187(15) 0.0254(16) 0.0160(13) 0.0027(11) 0.0037(10) 0.0049(12) C21 0.0176(15) 0.0300(16) 0.0181(13) 0.0030(11) 0.0020(11) 0.0058(12) C22 0.0172(15) 0.0376(18) 0.0165(13) 0.0046(12) 0.0010(11) 0.0093(13) C23 0.0211(15) 0.0363(18) 0.0212(14) 0.0122(12) 0.0045(11) 0.0144(13) C24 0.0205(15) 0.0258(16) 0.0197(13) 0.0053(11) 0.0059(11) 0.0107(12) C25 0.0152(14) 0.0261(16) 0.0160(13) 0.0035(11) 0.0049(10) 0.0047(12) C26 0.0256(17) 0.0406(19) 0.0168(14) 0.0042(12) -0.0022(11) 0.0098(14) C27 0.086(3) 0.050(2) 0.0212(17) -0.0041(15) -0.0173(17) 0.009(2) C28 0.042(2) 0.080(3) 0.0201(16) 0.0030(16) 0.0075(14) 0.010(2) C29 0.039(2) 0.094(3) 0.0200(16) 0.0072(17) -0.0046(14) 0.030(2) C30 0.0390(19) 0.0296(17) 0.0247(15) 0.0082(12) 0.0076(13) 0.0188(15) C31 0.044(2) 0.0241(17) 0.0428(19) 0.0036(14) 0.0120(15) 0.0101(15) C32 0.041(2) 0.041(2) 0.0419(19) 0.0013(15) 0.0128(15) 0.0215(17) C33 0.105(4) 0.036(2) 0.0320(19) 0.0106(15) 0.005(2) 0.033(2) C34 0.0256(16) 0.0229(16) 0.0205(14) 0.0043(11) 0.0037(11) 0.0004(12) C35 0.062(2) 0.0265(18) 0.0281(16) 0.0055(13) 0.0076(15) 0.0057(17) C36 0.030(2) 0.082(3) 0.0337(19) -0.0168(18) -0.0013(15) 0.021(2) C37 0.027(3) 0.191(7) 0.091(4) 0.005(4) -0.001(2) 0.034(3) C38 0.102(5) 0.431(10) 0.085(4) 0.108(5) 0.028(3) 0.143(6) C39 0.0208(15) 0.0281(16) 0.0167(13) 0.0088(11) 0.0034(11) 0.0059(12) C40 0.0215(15) 0.0307(17) 0.0201(14) 0.0079(12) 0.0022(11) 0.0014(13) C41 0.0319(17) 0.0240(16) 0.0236(15) 0.0045(12) -0.0013(12) 0.0008(13) C42 0.0337(17) 0.0214(16) 0.0215(14) 0.0088(11) 0.0035(12) 0.0110(13) C43 0.0272(16) 0.0251(16) 0.0225(14) 0.0099(12) 0.0066(12) 0.0135(13) C44 0.0249(15) 0.0200(15) 0.0170(13) 0.0067(11) 0.0039(11) 0.0076(12) C45 0.0228(17) 0.045(2) 0.0260(16) 0.0012(14) 0.0028(12) -0.0044(15) C46 0.0250(19) 0.077(3) 0.0413(19) 0.0161(18) 0.0057(14) 0.0133(18) C47 0.038(2) 0.068(3) 0.049(2) -0.0095(19) 0.0100(17) -0.020(2) C48 0.034(2) 0.066(3) 0.0347(18) 0.0163(17) 0.0132(15) -0.0044(18) C49 0.045(2) 0.0249(17) 0.0291(16) 0.0001(13) 0.0055(14) 0.0170(15) C50 0.059(3) 0.0277(19) 0.055(2) 0.0036(16) 0.0126(18) 0.0156(18) C51 0.069(3) 0.056(2) 0.0253(17) -0.0063(16) 0.0020(16) 0.033(2) C52 0.053(2) 0.0335(19) 0.0378(18) 0.0021(14) 0.0201(16) 0.0213(17) C53 0.0193(15) 0.0279(16) 0.0199(14) 0.0117(12) 0.0064(11) 0.0078(12) C54 0.0222(16) 0.0314(17) 0.0265(15) 0.0037(12) 0.0085(12) 0.0011(13) C55 0.0199(15) 0.0262(16) 0.0273(15) -0.0013(12) 0.0056(12) -0.0014(13) C56 0.0180(15) 0.046(2) 0.0199(14) 0.0029(13) 0.0044(11) 0.0094(14) C57 0.0163(15) 0.0314(17) 0.0256(15) 0.0004(12) 0.0025(11) 0.0066(13) C58 0.0205(15) 0.0258(16) 0.0194(14) -0.0002(11) 0.0020(11) 0.0056(12) C59 0.0164(15) 0.0256(16) 0.0271(15) -0.0013(12) 0.0001(11) 0.0078(12) C60 0.0185(15) 0.0215(15) 0.0211(14) -0.0015(11) -0.0016(11) 0.0013(12) C61 0.0194(15) 0.0227(15) 0.0187(13) -0.0006(11) 0.0000(11) 0.0023(12) C62 0.0183(15) 0.0225(15) 0.0211(14) -0.0023(11) 0.0002(11) 0.0029(12) C63 0.0186(15) 0.0230(15) 0.0187(13) -0.0033(11) -0.0020(11) 0.0060(12) C64 0.0220(16) 0.0229(16) 0.0265(15) 0.0032(12) 0.0005(11) 0.0055(12) C65 0.051(2) 0.0266(18) 0.0416(19) 0.0064(14) 0.0089(16) 0.0113(16) C66 0.0258(18) 0.042(2) 0.0450(19) 0.0149(15) -0.0021(14) 0.0087(15) C67 0.0277(17) 0.041(2) 0.0290(16) 0.0118(14) 0.0018(13) 0.0076(15) C68 0.0193(15) 0.0334(17) 0.0202(14) 0.0032(12) 0.0038(11) 0.0106(13) C69 0.0332(18) 0.0315(18) 0.0329(17) 0.0027(13) 0.0108(13) 0.0123(15) C70 0.0196(16) 0.048(2) 0.0284(16) 0.0054(14) 0.0015(12) 0.0087(15) C71 0.0248(17) 0.0405(19) 0.0292(16) 0.0064(13) 0.0092(12) 0.0143(14) C72 0.0287(18) 0.043(2) 0.0293(17) 0.0161(14) 0.0113(13) 0.0189(15) C73 0.055(3) 0.163(5) 0.031(2) 0.014(2) 0.0086(18) 0.072(3) C74 0.0339(19) 0.0302(18) 0.0286(16) 0.0039(13) 0.0015(13) 0.0000(15) C75 0.046(2) 0.056(2) 0.0385(19) -0.0003(17) 0.0129(16) -0.0173(19) C76 0.053(2) 0.038(2) 0.0340(18) 0.0115(15) 0.0001(16) -0.0079(17) O13 0.093(6) 0.088(6) 0.097(6) 0.027(5) 0.052(5) 0.039(5) N7 0.081(5) 0.070(5) 0.085(5) 0.041(4) 0.019(4) 0.024(4) C77 0.076(5) 0.072(5) 0.066(5) 0.043(4) 0.039(4) 0.028(4) C78 0.100(7) 0.089(7) 0.098(7) 0.046(6) 0.030(6) 0.029(6) C79 0.123(7) 0.123(7) 0.097(7) 0.030(6) 0.016(6) 0.027(6) O13' 0.078(5) 0.068(4) 0.102(5) 0.036(3) 0.054(4) 0.050(3) N7' 0.081(4) 0.066(4) 0.053(3) 0.043(3) 0.049(3) 0.050(3) C77' 0.085(5) 0.071(5) 0.082(5) 0.039(4) 0.053(4) 0.020(4) C78' 0.099(7) 0.057(5) 0.069(6) 0.031(4) 0.032(5) 0.038(5) C79' 0.165(8) 0.169(9) 0.112(7) 0.027(7) 0.027(6) 0.033(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O1 1.9020(18) . ? Cu1 N1 1.927(2) . ? Cu1 O2 1.9570(18) . ? Cu1 O4 1.9603(19) . ? Cu2 O3 1.8967(19) . ? Cu2 N2 1.922(2) . ? Cu2 O5 1.938(2) . ? Cu2 O2 1.9430(19) . ? Cu3 O7 1.895(2) . ? Cu3 N4 1.925(2) . ? Cu3 O8 1.957(2) . ? Cu3 O10 1.9670(19) . ? Cu4 O9 1.8971(18) . ? Cu4 N5 1.916(2) . ? Cu4 O11 1.941(2) . ? Cu4 O8 1.9565(18) . ? O1 C1 1.309(3) . ? O2 C17 1.426(3) . ? O3 C25 1.315(3) . ? O4 C34 1.256(3) . ? O5 C34 1.260(3) . ? O6 C36 1.192(4) . ? O7 C39 1.318(3) . ? O8 C55 1.427(3) . ? O9 C63 1.317(3) . ? O10 C72 1.257(3) . ? O11 C72 1.257(4) . ? O12 C74 1.233(4) . ? N1 C15 1.287(3) . ? N1 C16 1.467(3) . ? N2 C19 1.292(3) . ? N2 C18 1.469(3) . ? N3 C36 1.297(4) . ? N3 C38 1.320(6) . ? N3 C37 1.438(5) . ? N4 C53 1.291(3) . ? N4 C54 1.461(4) . ? N5 C57 1.292(4) . ? N5 C56 1.467(3) . ? N6 C74 1.324(4) . ? N6 C75 1.445(4) . ? N6 C76 1.461(4) . ? C1 C6 1.421(4) . ? C1 C2 1.438(4) . ? C2 C3 1.383(4) . ? C2 C7 1.537(4) . ? C3 C4 1.408(4) . ? C3 H3 0.9300 . ? C4 C5 1.367(4) . ? C4 C11 1.542(4) . ? C5 C6 1.415(4) . ? C5 H5 0.9300 . ? C6 C15 1.439(4) . ? C7 C9 1.522(4) . ? C7 C8 1.535(4) . ? C7 C10 1.537(4) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 C14 1.525(4) . ? C11 C12 1.529(4) . ? C11 C13 1.534(4) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15 0.9300 . ? C16 C17 1.524(4) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C18 1.529(4) . ? C17 H17 0.9800 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 C20 1.434(4) . ? C19 H19 0.9300 . ? C20 C25 1.417(4) . ? C20 C21 1.417(4) . ? C21 C22 1.367(4) . ? C21 H21 0.9300 . ? C22 C23 1.408(4) . ? C22 C26 1.535(4) . ? C23 C24 1.383(4) . ? C23 H23 0.9300 . ? C24 C25 1.435(4) . ? C24 C30 1.535(4) . ? C26 C27 1.526(5) . ? C26 C29 1.526(4) . ? C26 C28 1.528(4) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 C33 1.526(4) . ? C30 C32 1.531(4) . ? C30 C31 1.540(5) . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 C35 1.510(4) . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36 0.9300 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 C44 1.420(4) . ? C39 C40 1.429(4) . ? C40 C41 1.378(4) . ? C40 C45 1.533(4) . ? C41 C42 1.410(4) . ? C41 H41 0.9300 . ? C42 C43 1.363(4) . ? C42 C49 1.538(4) . ? C43 C44 1.421(4) . ? C43 H43 0.9300 . ? C44 C53 1.429(4) . ? C45 C46 1.532(5) . ? C45 C47 1.533(4) . ? C45 C48 1.533(4) . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 C52 1.526(5) . ? C49 C51 1.531(4) . ? C49 C50 1.533(5) . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 H53 0.9300 . ? C54 C55 1.535(4) . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C55 C56 1.523(4) . ? C55 H55 0.9800 . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? C57 C58 1.440(4) . ? C57 H57 0.9300 . ? C58 C59 1.415(4) . ? C58 C63 1.426(4) . ? C59 C60 1.365(4) . ? C59 H59 0.9300 . ? C60 C61 1.404(4) . ? C60 C64 1.539(4) . ? C61 C62 1.388(4) . ? C61 H61 0.9300 . ? C62 C63 1.433(4) . ? C62 C68 1.541(4) . ? C64 C66 1.524(4) . ? C64 C67 1.535(4) . ? C64 C65 1.539(4) . ? C65 H65A 0.9600 . ? C65 H65B 0.9600 . ? C65 H65C 0.9600 . ? C66 H66A 0.9600 . ? C66 H66B 0.9600 . ? C66 H66C 0.9600 . ? C67 H67A 0.9600 . ? C67 H67B 0.9600 . ? C67 H67C 0.9600 . ? C68 C71 1.530(4) . ? C68 C69 1.536(4) . ? C68 C70 1.545(4) . ? C69 H69A 0.9600 . ? C69 H69B 0.9600 . ? C69 H69C 0.9600 . ? C70 H70A 0.9600 . ? C70 H70B 0.9600 . ? C70 H70C 0.9600 . ? C71 H71A 0.9600 . ? C71 H71B 0.9600 . ? C71 H71C 0.9600 . ? C72 C73 1.505(5) . ? C73 H73A 0.9600 . ? C73 H73B 0.9600 . ? C73 H73C 0.9600 . ? C74 H74 0.9300 . ? C75 H75A 0.9600 . ? C75 H75B 0.9600 . ? C75 H75C 0.9600 . ? C76 H76A 0.9600 . ? C76 H76B 0.9600 . ? C76 H76C 0.9600 . ? O13 C77 1.213(16) . ? N7 C79 1.05(2) . ? N7 C77 1.362(18) . ? N7 C78 1.74(2) . ? C78 C79 1.98(3) . ? O13' C77' 1.258(11) . ? N7' C77' 1.459(13) . ? N7' C78' 1.466(12) . ? N7' C79' 1.67(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 N1 93.13(9) . . ? O1 Cu1 O2 175.52(8) . . ? N1 Cu1 O2 84.67(9) . . ? O1 Cu1 O4 89.19(8) . . ? N1 Cu1 O4 163.28(9) . . ? O2 Cu1 O4 94.04(8) . . ? O3 Cu2 N2 92.59(9) . . ? O3 Cu2 O5 87.97(8) . . ? N2 Cu2 O5 178.78(9) . . ? O3 Cu2 O2 168.34(8) . . ? N2 Cu2 O2 85.70(9) . . ? O5 Cu2 O2 93.96(8) . . ? O7 Cu3 N4 92.72(9) . . ? O7 Cu3 O8 175.57(8) . . ? N4 Cu3 O8 84.56(9) . . ? O7 Cu3 O10 90.65(9) . . ? N4 Cu3 O10 162.99(9) . . ? O8 Cu3 O10 92.96(8) . . ? O9 Cu4 N5 93.79(9) . . ? O9 Cu4 O11 88.95(8) . . ? N5 Cu4 O11 175.93(9) . . ? O9 Cu4 O8 171.98(8) . . ? N5 Cu4 O8 85.24(9) . . ? O11 Cu4 O8 92.46(8) . . ? C1 O1 Cu1 128.53(17) . . ? C17 O2 Cu2 111.27(14) . . ? C17 O2 Cu1 111.26(15) . . ? Cu2 O2 Cu1 105.60(9) . . ? C25 O3 Cu2 128.93(18) . . ? C34 O4 Cu1 130.57(17) . . ? C34 O5 Cu2 126.02(18) . . ? C39 O7 Cu3 128.12(17) . . ? C55 O8 Cu4 111.46(16) . . ? C55 O8 Cu3 111.42(15) . . ? Cu4 O8 Cu3 105.45(9) . . ? C63 O9 Cu4 128.10(17) . . ? C72 O10 Cu3 130.14(19) . . ? C72 O11 Cu4 127.77(18) . . ? C15 N1 C16 120.9(2) . . ? C15 N1 Cu1 126.27(18) . . ? C16 N1 Cu1 112.58(17) . . ? C19 N2 C18 122.2(2) . . ? C19 N2 Cu2 126.72(19) . . ? C18 N2 Cu2 110.91(15) . . ? C36 N3 C38 117.0(4) . . ? C36 N3 C37 127.1(3) . . ? C38 N3 C37 115.9(4) . . ? C53 N4 C54 120.9(2) . . ? C53 N4 Cu3 126.51(19) . . ? C54 N4 Cu3 112.63(17) . . ? C57 N5 C56 120.2(2) . . ? C57 N5 Cu4 125.79(19) . . ? C56 N5 Cu4 112.59(18) . . ? C74 N6 C75 121.4(3) . . ? C74 N6 C76 120.7(3) . . ? C75 N6 C76 117.8(3) . . ? O1 C1 C6 123.2(2) . . ? O1 C1 C2 119.1(2) . . ? C6 C1 C2 117.7(2) . . ? C3 C2 C1 118.0(2) . . ? C3 C2 C7 120.7(2) . . ? C1 C2 C7 121.2(2) . . ? C2 C3 C4 125.0(2) . . ? C2 C3 H3 117.5 . . ? C4 C3 H3 117.5 . . ? C5 C4 C3 116.5(2) . . ? C5 C4 C11 124.2(2) . . ? C3 C4 C11 119.3(2) . . ? C4 C5 C6 122.0(3) . . ? C4 C5 H5 119.0 . . ? C6 C5 H5 119.0 . . ? C5 C6 C1 120.7(2) . . ? C5 C6 C15 116.4(2) . . ? C1 C6 C15 122.9(2) . . ? C9 C7 C8 108.6(3) . . ? C9 C7 C10 107.3(2) . . ? C8 C7 C10 107.5(3) . . ? C9 C7 C2 109.2(2) . . ? C8 C7 C2 111.5(2) . . ? C10 C7 C2 112.5(2) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C14 C11 C12 109.0(3) . . ? C14 C11 C13 108.3(3) . . ? C12 C11 C13 109.5(2) . . ? C14 C11 C4 111.5(2) . . ? C12 C11 C4 109.0(2) . . ? C13 C11 C4 109.5(2) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N1 C15 C6 125.6(3) . . ? N1 C15 H15 117.2 . . ? C6 C15 H15 117.2 . . ? N1 C16 C17 107.6(2) . . ? N1 C16 H16A 110.2 . . ? C17 C16 H16A 110.2 . . ? N1 C16 H16B 110.2 . . ? C17 C16 H16B 110.2 . . ? H16A C16 H16B 108.5 . . ? O2 C17 C16 108.5(2) . . ? O2 C17 C18 109.7(2) . . ? C16 C17 C18 112.5(2) . . ? O2 C17 H17 108.7 . . ? C16 C17 H17 108.7 . . ? C18 C17 H17 108.7 . . ? N2 C18 C17 106.4(2) . . ? N2 C18 H18A 110.5 . . ? C17 C18 H18A 110.5 . . ? N2 C18 H18B 110.5 . . ? C17 C18 H18B 110.5 . . ? H18A C18 H18B 108.6 . . ? N2 C19 C20 125.6(3) . . ? N2 C19 H19 117.2 . . ? C20 C19 H19 117.2 . . ? C25 C20 C21 120.4(3) . . ? C25 C20 C19 122.5(2) . . ? C21 C20 C19 117.1(2) . . ? C22 C21 C20 122.0(3) . . ? C22 C21 H21 119.0 . . ? C20 C21 H21 119.0 . . ? C21 C22 C23 116.8(2) . . ? C21 C22 C26 123.6(3) . . ? C23 C22 C26 119.6(3) . . ? C24 C23 C22 124.7(3) . . ? C24 C23 H23 117.7 . . ? C22 C23 H23 117.7 . . ? C23 C24 C25 118.0(3) . . ? C23 C24 C30 121.9(2) . . ? C25 C24 C30 120.1(2) . . ? O3 C25 C20 123.2(2) . . ? O3 C25 C24 118.7(2) . . ? C20 C25 C24 118.1(2) . . ? C27 C26 C29 108.6(3) . . ? C27 C26 C28 108.0(3) . . ? C29 C26 C28 108.4(3) . . ? C27 C26 C22 111.7(3) . . ? C29 C26 C22 110.5(2) . . ? C28 C26 C22 109.5(3) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C26 C29 H29A 109.5 . . ? C26 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C26 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C33 C30 C32 108.0(3) . . ? C33 C30 C24 112.0(2) . . ? C32 C30 C24 110.4(3) . . ? C33 C30 C31 106.7(3) . . ? C32 C30 C31 108.8(2) . . ? C24 C30 C31 110.8(2) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C30 C33 H33A 109.5 . . ? C30 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C30 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? O4 C34 O5 127.6(3) . . ? O4 C34 C35 116.4(2) . . ? O5 C34 C35 116.0(3) . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? O6 C36 N3 130.8(3) . . ? O6 C36 H36 114.6 . . ? N3 C36 H36 114.6 . . ? N3 C37 H37A 109.5 . . ? N3 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? N3 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? N3 C38 H38A 109.5 . . ? N3 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? N3 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? O7 C39 C44 123.0(2) . . ? O7 C39 C40 119.3(2) . . ? C44 C39 C40 117.7(2) . . ? C41 C40 C39 118.3(3) . . ? C41 C40 C45 121.3(3) . . ? C39 C40 C45 120.4(2) . . ? C40 C41 C42 125.0(3) . . ? C40 C41 H41 117.5 . . ? C42 C41 H41 117.5 . . ? C43 C42 C41 116.4(3) . . ? C43 C42 C49 124.0(3) . . ? C41 C42 C49 119.6(3) . . ? C42 C43 C44 122.0(3) . . ? C42 C43 H43 119.0 . . ? C44 C43 H43 119.0 . . ? C39 C44 C43 120.5(3) . . ? C39 C44 C53 123.0(2) . . ? C43 C44 C53 116.4(2) . . ? C46 C45 C47 107.8(3) . . ? C46 C45 C40 110.0(3) . . ? C47 C45 C40 112.0(3) . . ? C46 C45 C48 110.0(3) . . ? C47 C45 C48 107.2(3) . . ? C40 C45 C48 109.7(3) . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C45 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C45 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C52 C49 C51 107.9(3) . . ? C52 C49 C50 108.9(3) . . ? C51 C49 C50 109.7(3) . . ? C52 C49 C42 111.1(3) . . ? C51 C49 C42 109.7(3) . . ? C50 C49 C42 109.5(3) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? N4 C53 C44 125.3(2) . . ? N4 C53 H53 117.3 . . ? C44 C53 H53 117.3 . . ? N4 C54 C55 106.6(2) . . ? N4 C54 H54A 110.4 . . ? C55 C54 H54A 110.4 . . ? N4 C54 H54B 110.4 . . ? C55 C54 H54B 110.4 . . ? H54A C54 H54B 108.6 . . ? O8 C55 C56 109.8(2) . . ? O8 C55 C54 108.4(2) . . ? C56 C55 C54 111.1(2) . . ? O8 C55 H55 109.2 . . ? C56 C55 H55 109.2 . . ? C54 C55 H55 109.2 . . ? N5 C56 C55 107.6(2) . . ? N5 C56 H56A 110.2 . . ? C55 C56 H56A 110.2 . . ? N5 C56 H56B 110.2 . . ? C55 C56 H56B 110.2 . . ? H56A C56 H56B 108.5 . . ? N5 C57 C58 125.2(3) . . ? N5 C57 H57 117.4 . . ? C58 C57 H57 117.4 . . ? C59 C58 C63 120.3(2) . . ? C59 C58 C57 115.8(3) . . ? C63 C58 C57 123.7(3) . . ? C60 C59 C58 122.1(3) . . ? C60 C59 H59 118.9 . . ? C58 C59 H59 118.9 . . ? C59 C60 C61 116.8(3) . . ? C59 C60 C64 119.4(2) . . ? C61 C60 C64 123.8(2) . . ? C62 C61 C60 124.7(3) . . ? C62 C61 H61 117.7 . . ? C60 C61 H61 117.7 . . ? C61 C62 C63 118.1(3) . . ? C61 C62 C68 121.2(2) . . ? C63 C62 C68 120.7(2) . . ? O9 C63 C58 122.5(2) . . ? O9 C63 C62 119.7(2) . . ? C58 C63 C62 117.8(2) . . ? C66 C64 C67 107.2(2) . . ? C66 C64 C60 109.6(2) . . ? C67 C64 C60 112.9(2) . . ? C66 C64 C65 110.3(3) . . ? C67 C64 C65 108.2(3) . . ? C60 C64 C65 108.6(2) . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C64 C66 H66A 109.5 . . ? C64 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C64 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C64 C67 H67A 109.5 . . ? C64 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C64 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C71 C68 C69 107.5(2) . . ? C71 C68 C62 112.4(2) . . ? C69 C68 C62 110.4(2) . . ? C71 C68 C70 107.2(2) . . ? C69 C68 C70 109.9(2) . . ? C62 C68 C70 109.4(2) . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C68 C70 H70A 109.5 . . ? C68 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C68 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C68 C71 H71A 109.5 . . ? C68 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C68 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? O10 C72 O11 127.2(3) . . ? O10 C72 C73 117.0(3) . . ? O11 C72 C73 115.8(3) . . ? C72 C73 H73A 109.5 . . ? C72 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C72 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? O12 C74 N6 125.7(3) . . ? O12 C74 H74 117.1 . . ? N6 C74 H74 117.1 . . ? N6 C75 H75A 109.5 . . ? N6 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? N6 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? N6 C76 H76A 109.5 . . ? N6 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? N6 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C79 N7 C77 171.3(19) . . ? C79 N7 C78 86.6(18) . . ? C77 N7 C78 99.1(13) . . ? O13 C77 N7 107.4(14) . . ? N7 C78 C79 32.0(7) . . ? N7 C79 C78 61.4(16) . . ? C77' N7' C78' 106.6(8) . . ? C77' N7' C79' 114.9(9) . . ? C78' N7' C79' 136.6(10) . . ? O13' C77' N7' 121.1(10) . . ? 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 Cu1 O1 C1 4.0(2) . . . . ? O2 Cu1 O1 C1 -56.4(11) . . . . ? O4 Cu1 O1 C1 167.5(2) . . . . ? O3 Cu2 O2 C17 73.6(4) . . . . ? N2 Cu2 O2 C17 -8.31(16) . . . . ? O5 Cu2 O2 C17 172.87(16) . . . . ? O3 Cu2 O2 Cu1 -165.5(3) . . . . ? N2 Cu2 O2 Cu1 112.53(10) . . . . ? O5 Cu2 O2 Cu1 -66.29(9) . . . . ? O1 Cu1 O2 C17 44.0(11) . . . . ? N1 Cu1 O2 C17 -16.66(16) . . . . ? O4 Cu1 O2 C17 -179.94(16) . . . . ? O1 Cu1 O2 Cu2 -76.8(10) . . . . ? N1 Cu1 O2 Cu2 -137.51(10) . . . . ? O4 Cu1 O2 Cu2 59.22(10) . . . . ? N2 Cu2 O3 C25 5.9(2) . . . . ? O5 Cu2 O3 C25 -175.2(2) . . . . ? O2 Cu2 O3 C25 -75.3(5) . . . . ? O1 Cu1 O4 C34 148.6(3) . . . . ? N1 Cu1 O4 C34 -113.2(3) . . . . ? O2 Cu1 O4 C34 -28.3(3) . . . . ? O3 Cu2 O5 C34 -146.0(2) . . . . ? N2 Cu2 O5 C34 -28(5) . . . . ? O2 Cu2 O5 C34 45.5(2) . . . . ? N4 Cu3 O7 C39 12.8(2) . . . . ? O8 Cu3 O7 C39 -39.1(11) . . . . ? O10 Cu3 O7 C39 176.2(2) . . . . ? O9 Cu4 O8 C55 71.7(6) . . . . ? N5 Cu4 O8 C55 -11.75(18) . . . . ? O11 Cu4 O8 C55 171.62(17) . . . . ? O9 Cu4 O8 Cu3 -167.3(5) . . . . ? N5 Cu4 O8 Cu3 109.30(11) . . . . ? O11 Cu4 O8 Cu3 -67.33(10) . . . . ? O7 Cu3 O8 C55 38.1(11) . . . . ? N4 Cu3 O8 C55 -14.07(18) . . . . ? O10 Cu3 O8 C55 -177.20(17) . . . . ? O7 Cu3 O8 Cu4 -83.0(10) . . . . ? N4 Cu3 O8 Cu4 -135.15(10) . . . . ? O10 Cu3 O8 Cu4 61.73(10) . . . . ? N5 Cu4 O9 C63 -9.7(2) . . . . ? O11 Cu4 O9 C63 167.3(2) . . . . ? O8 Cu4 O9 C63 -92.5(6) . . . . ? O7 Cu3 O10 C72 151.4(3) . . . . ? N4 Cu3 O10 C72 -107.1(4) . . . . ? O8 Cu3 O10 C72 -26.0(3) . . . . ? O9 Cu4 O11 C72 -147.7(3) . . . . ? N5 Cu4 O11 C72 -15.4(15) . . . . ? O8 Cu4 O11 C72 40.2(3) . . . . ? O1 Cu1 N1 C15 1.8(2) . . . . ? O2 Cu1 N1 C15 177.9(2) . . . . ? O4 Cu1 N1 C15 -95.8(4) . . . . ? O1 Cu1 N1 C16 175.77(17) . . . . ? O2 Cu1 N1 C16 -8.14(17) . . . . ? O4 Cu1 N1 C16 78.2(3) . . . . ? O3 Cu2 N2 C19 -0.6(2) . . . . ? O5 Cu2 N2 C19 -118(4) . . . . ? O2 Cu2 N2 C19 167.9(2) . . . . ? O3 Cu2 N2 C18 174.61(17) . . . . ? O5 Cu2 N2 C18 57(4) . . . . ? O2 Cu2 N2 C18 -16.94(17) . . . . ? O7 Cu3 N4 C53 -7.7(2) . . . . ? O8 Cu3 N4 C53 168.8(2) . . . . ? O10 Cu3 N4 C53 -108.9(3) . . . . ? O7 Cu3 N4 C54 171.51(19) . . . . ? O8 Cu3 N4 C54 -11.99(18) . . . . ? O10 Cu3 N4 C54 70.3(4) . . . . ? O9 Cu4 N5 C57 10.3(3) . . . . ? O11 Cu4 N5 C57 -121.9(13) . . . . ? O8 Cu4 N5 C57 -177.7(2) . . . . ? O9 Cu4 N5 C56 176.5(2) . . . . ? O11 Cu4 N5 C56 44.3(15) . . . . ? O8 Cu4 N5 C56 -11.5(2) . . . . ? Cu1 O1 C1 C6 -6.9(4) . . . . ? Cu1 O1 C1 C2 174.15(17) . . . . ? O1 C1 C2 C3 179.9(2) . . . . ? C6 C1 C2 C3 0.9(4) . . . . ? O1 C1 C2 C7 2.4(4) . . . . ? C6 C1 C2 C7 -176.7(2) . . . . ? C1 C2 C3 C4 -2.8(4) . . . . ? C7 C2 C3 C4 174.8(2) . . . . ? C2 C3 C4 C5 1.9(4) . . . . ? C2 C3 C4 C11 -178.5(2) . . . . ? C3 C4 C5 C6 0.8(4) . . . . ? C11 C4 C5 C6 -178.8(2) . . . . ? C4 C5 C6 C1 -2.6(4) . . . . ? C4 C5 C6 C15 176.6(2) . . . . ? O1 C1 C6 C5 -177.3(2) . . . . ? C2 C1 C6 C5 1.6(4) . . . . ? O1 C1 C6 C15 3.6(4) . . . . ? C2 C1 C6 C15 -177.5(2) . . . . ? C3 C2 C7 C9 -117.6(3) . . . . ? C1 C2 C7 C9 59.8(3) . . . . ? C3 C2 C7 C8 122.3(3) . . . . ? C1 C2 C7 C8 -60.2(3) . . . . ? C3 C2 C7 C10 1.5(4) . . . . ? C1 C2 C7 C10 178.9(3) . . . . ? C5 C4 C11 C14 -3.5(4) . . . . ? C3 C4 C11 C14 176.9(3) . . . . ? C5 C4 C11 C12 116.9(3) . . . . ? C3 C4 C11 C12 -62.7(3) . . . . ? C5 C4 C11 C13 -123.3(3) . . . . ? C3 C4 C11 C13 57.1(3) . . . . ? C16 N1 C15 C6 -178.4(2) . . . . ? Cu1 N1 C15 C6 -4.9(4) . . . . ? C5 C6 C15 N1 -176.5(2) . . . . ? C1 C6 C15 N1 2.6(4) . . . . ? C15 N1 C16 C17 -156.4(2) . . . . ? Cu1 N1 C16 C17 29.2(3) . . . . ? Cu2 O2 C17 C16 153.94(17) . . . . ? Cu1 O2 C17 C16 36.5(2) . . . . ? Cu2 O2 C17 C18 30.6(2) . . . . ? Cu1 O2 C17 C18 -86.8(2) . . . . ? N1 C16 C17 O2 -42.2(3) . . . . ? N1 C16 C17 C18 79.4(3) . . . . ? C19 N2 C18 C17 -148.2(2) . . . . ? Cu2 N2 C18 C17 36.4(2) . . . . ? O2 C17 C18 N2 -43.3(3) . . . . ? C16 C17 C18 N2 -164.2(2) . . . . ? C18 N2 C19 C20 -178.3(2) . . . . ? Cu2 N2 C19 C20 -3.6(4) . . . . ? N2 C19 C20 C25 3.8(4) . . . . ? N2 C19 C20 C21 -175.8(3) . . . . ? C25 C20 C21 C22 -2.6(4) . . . . ? C19 C20 C21 C22 177.1(3) . . . . ? C20 C21 C22 C23 0.7(4) . . . . ? C20 C21 C22 C26 -177.8(3) . . . . ? C21 C22 C23 C24 1.0(4) . . . . ? C26 C22 C23 C24 179.5(3) . . . . ? C22 C23 C24 C25 -0.8(4) . . . . ? C22 C23 C24 C30 179.8(3) . . . . ? Cu2 O3 C25 C20 -7.1(4) . . . . ? Cu2 O3 C25 C24 171.51(18) . . . . ? C21 C20 C25 O3 -178.6(2) . . . . ? C19 C20 C25 O3 1.8(4) . . . . ? C21 C20 C25 C24 2.7(4) . . . . ? C19 C20 C25 C24 -176.9(2) . . . . ? C23 C24 C25 O3 -179.9(2) . . . . ? C30 C24 C25 O3 -0.4(4) . . . . ? C23 C24 C25 C20 -1.1(4) . . . . ? C30 C24 C25 C20 178.3(2) . . . . ? C21 C22 C26 C27 -6.7(4) . . . . ? C23 C22 C26 C27 174.9(3) . . . . ? C21 C22 C26 C29 -127.7(3) . . . . ? C23 C22 C26 C29 53.9(4) . . . . ? C21 C22 C26 C28 112.9(3) . . . . ? C23 C22 C26 C28 -65.5(4) . . . . ? C23 C24 C30 C33 2.5(4) . . . . ? C25 C24 C30 C33 -177.0(3) . . . . ? C23 C24 C30 C32 -118.0(3) . . . . ? C25 C24 C30 C32 62.6(3) . . . . ? C23 C24 C30 C31 121.5(3) . . . . ? C25 C24 C30 C31 -58.0(3) . . . . ? Cu1 O4 C34 O5 2.8(5) . . . . ? Cu1 O4 C34 C35 -175.0(2) . . . . ? Cu2 O5 C34 O4 -13.0(4) . . . . ? Cu2 O5 C34 C35 164.9(2) . . . . ? C38 N3 C36 O6 2.6(8) . . . . ? C37 N3 C36 O6 -175.6(5) . . . . ? Cu3 O7 C39 C44 -11.4(4) . . . . ? Cu3 O7 C39 C40 168.66(19) . . . . ? O7 C39 C40 C41 175.5(2) . . . . ? C44 C39 C40 C41 -4.5(4) . . . . ? O7 C39 C40 C45 -4.4(4) . . . . ? C44 C39 C40 C45 175.7(3) . . . . ? C39 C40 C41 C42 1.3(4) . . . . ? C45 C40 C41 C42 -178.8(3) . . . . ? C40 C41 C42 C43 2.2(4) . . . . ? C40 C41 C42 C49 -176.8(3) . . . . ? C41 C42 C43 C44 -2.5(4) . . . . ? C49 C42 C43 C44 176.4(2) . . . . ? O7 C39 C44 C43 -175.7(2) . . . . ? C40 C39 C44 C43 4.2(4) . . . . ? O7 C39 C44 C53 1.0(4) . . . . ? C40 C39 C44 C53 -179.0(2) . . . . ? C42 C43 C44 C39 -0.6(4) . . . . ? C42 C43 C44 C53 -177.6(2) . . . . ? C41 C40 C45 C46 -114.5(3) . . . . ? C39 C40 C45 C46 65.3(3) . . . . ? C41 C40 C45 C47 5.3(4) . . . . ? C39 C40 C45 C47 -174.8(3) . . . . ? C41 C40 C45 C48 124.2(3) . . . . ? C39 C40 C45 C48 -55.9(4) . . . . ? C43 C42 C49 C52 -5.8(4) . . . . ? C41 C42 C49 C52 173.1(3) . . . . ? C43 C42 C49 C51 -125.0(3) . . . . ? C41 C42 C49 C51 53.9(4) . . . . ? C43 C42 C49 C50 114.6(3) . . . . ? C41 C42 C49 C50 -66.5(4) . . . . ? C54 N4 C53 C44 -177.9(3) . . . . ? Cu3 N4 C53 C44 1.3(4) . . . . ? C39 C44 C53 N4 4.2(4) . . . . ? C43 C44 C53 N4 -178.9(2) . . . . ? C53 N4 C54 C55 -147.6(3) . . . . ? Cu3 N4 C54 C55 33.1(3) . . . . ? Cu4 O8 C55 C56 31.3(3) . . . . ? Cu3 O8 C55 C56 -86.2(2) . . . . ? Cu4 O8 C55 C54 152.88(18) . . . . ? Cu3 O8 C55 C54 35.4(3) . . . . ? N4 C54 C55 O8 -43.8(3) . . . . ? N4 C54 C55 C56 76.9(3) . . . . ? C57 N5 C56 C55 -162.5(3) . . . . ? Cu4 N5 C56 C55 30.5(3) . . . . ? O8 C55 C56 N5 -39.7(3) . . . . ? C54 C55 C56 N5 -159.6(2) . . . . ? C56 N5 C57 C58 -173.3(3) . . . . ? Cu4 N5 C57 C58 -8.1(4) . . . . ? N5 C57 C58 C59 176.6(3) . . . . ? N5 C57 C58 C63 1.3(5) . . . . ? C63 C58 C59 C60 -0.1(4) . . . . ? C57 C58 C59 C60 -175.6(3) . . . . ? C58 C59 C60 C61 -2.8(4) . . . . ? C58 C59 C60 C64 176.0(3) . . . . ? C59 C60 C61 C62 2.7(4) . . . . ? C64 C60 C61 C62 -176.0(3) . . . . ? C60 C61 C62 C63 0.3(4) . . . . ? C60 C61 C62 C68 177.9(3) . . . . ? Cu4 O9 C63 C58 6.4(4) . . . . ? Cu4 O9 C63 C62 -172.08(18) . . . . ? C59 C58 C63 O9 -175.4(2) . . . . ? C57 C58 C63 O9 -0.2(4) . . . . ? C59 C58 C63 C62 3.1(4) . . . . ? C57 C58 C63 C62 178.2(3) . . . . ? C61 C62 C63 O9 175.4(2) . . . . ? C68 C62 C63 O9 -2.2(4) . . . . ? C61 C62 C63 C58 -3.2(4) . . . . ? C68 C62 C63 C58 179.2(2) . . . . ? C59 C60 C64 C66 60.1(3) . . . . ? C61 C60 C64 C66 -121.3(3) . . . . ? C59 C60 C64 C67 179.5(3) . . . . ? C61 C60 C64 C67 -1.9(4) . . . . ? C59 C60 C64 C65 -60.5(3) . . . . ? C61 C60 C64 C65 118.2(3) . . . . ? C61 C62 C68 C71 3.6(4) . . . . ? C63 C62 C68 C71 -178.8(2) . . . . ? C61 C62 C68 C69 123.7(3) . . . . ? C63 C62 C68 C69 -58.8(3) . . . . ? C61 C62 C68 C70 -115.3(3) . . . . ? C63 C62 C68 C70 62.3(3) . . . . ? Cu3 O10 C72 O11 -6.4(5) . . . . ? Cu3 O10 C72 C73 175.7(3) . . . . ? Cu4 O11 C72 O10 -2.4(5) . . . . ? Cu4 O11 C72 C73 175.5(3) . . . . ? C75 N6 C74 O12 178.4(3) . . . . ? C76 N6 C74 O12 2.5(5) . . . . ? C79 N7 C77 O13 -39(14) . . . . ? C78 N7 C77 O13 -169.6(11) . . . . ? C77 N7 C78 C79 173.4(16) . . . . ? C77 N7 C79 C78 -132(13) . . . . ? C78' N7' C77' O13' -176.5(8) . . . . ? C79' N7' C77' O13' -9.4(12) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.816 _refine_diff_density_min -0.720 _refine_diff_density_rms 0.065