Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Wanzhi Chen' _publ_contact_author_address ; Department of Chemistry Zhejiang University Tianmushan Road 148 Hangzhou 310023 CHINA ; _publ_contact_author_email CHENWZZ@ZJU.EDU.CN _publ_section_title ; Novel Neutral Octanuclear Copper(I) Complexes Stabilized by Pyridine Linked Bispyrazolate ligands ; loop_ _publ_author_name 'Wanzhi Chen.' 'Yongbo Zhou.' # Attachment 'cifs.cif' data_complex_1 _database_code_depnum_ccdc_archive 'CCDC 656595' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C52 H44 Cu8 N20, C3 H6 O' _chemical_formula_sum 'C55 H50 Cu8 N20 O' _chemical_formula_weight 1515.47 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 11.9011(18) _cell_length_b 14.426(2) _cell_length_c 18.410(2) _cell_angle_alpha 80.163(2) _cell_angle_beta 73.035(2) _cell_angle_gamma 70.652(2) _cell_volume 2842.8(7) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 3844 _cell_measurement_theta_min 2.589 _cell_measurement_theta_max 25.475 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.31 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.770 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1520 _exptl_absorpt_coefficient_mu 2.992 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3106 _exptl_absorpt_correction_T_max 0.4573 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART CCD area-detector diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14775 _diffrn_reflns_av_R_equivalents 0.0285 _diffrn_reflns_av_sigmaI/netI 0.0764 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 25.01 _reflns_number_total 9836 _reflns_number_gt 5348 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0515P)^2^+5.1134P] 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 9836 _refine_ls_number_parameters 757 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1141 _refine_ls_R_factor_gt 0.0484 _refine_ls_wR_factor_ref 0.1451 _refine_ls_wR_factor_gt 0.1055 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.63219(7) 0.19058(7) 0.33937(5) 0.0467(2) Uani 1 1 d . . . Cu2 Cu 0.57977(8) 0.21639(7) 0.20748(5) 0.0501(3) Uani 1 1 d . . . Cu3 Cu 0.73450(8) -0.00434(7) 0.29545(5) 0.0524(3) Uani 1 1 d . . . Cu4 Cu 0.84140(8) 0.12191(7) 0.16535(5) 0.0522(3) Uani 1 1 d . . . Cu5 Cu 0.96736(9) -0.08688(7) 0.18634(5) 0.0563(3) Uani 1 1 d . . . Cu6 Cu 0.49860(9) 0.39893(7) 0.33539(5) 0.0582(3) Uani 1 1 d . . . Cu7 Cu 0.33661(9) 0.29633(8) 0.30120(6) 0.0657(3) Uani 1 1 d . . . Cu8 Cu 0.21955(9) 0.48938(7) 0.36800(6) 0.0633(3) Uani 1 1 d . . . N1 N 0.6868(5) 0.0538(4) 0.4422(3) 0.0447(14) Uani 1 1 d . . . N2 N 0.4826(5) 0.1739(4) 0.3990(3) 0.0420(14) Uani 1 1 d . . . N3 N 0.3667(5) 0.2225(5) 0.3900(4) 0.0547(16) Uani 1 1 d . . . N4 N 0.8777(5) -0.0444(4) 0.3305(3) 0.0499(15) Uani 1 1 d . . . N5 N 0.9889(6) -0.0855(4) 0.2816(4) 0.0574(17) Uani 1 1 d . . . N6 N 0.6446(5) 0.3190(4) 0.4273(3) 0.0470(15) Uani 1 1 d . . . N7 N 0.7860(5) 0.2142(4) 0.3004(3) 0.0413(14) Uani 1 1 d . . . N8 N 0.8749(5) 0.1796(4) 0.2367(3) 0.0449(14) Uani 1 1 d . . . N9 N 0.4058(5) 0.4194(4) 0.4360(4) 0.0547(16) Uani 1 1 d . . . N10 N 0.2798(6) 0.4622(5) 0.4540(4) 0.0586(17) Uani 1 1 d . . . N11 N 0.7007(5) 0.2263(5) 0.0659(3) 0.0519(16) Uani 1 1 d . . . N12 N 0.5890(5) 0.3461(4) 0.1832(3) 0.0456(14) Uani 1 1 d . . . N13 N 0.5522(5) 0.4196(5) 0.2309(3) 0.0522(15) Uani 1 1 d . . . N14 N 0.8479(5) 0.0413(4) 0.0936(3) 0.0499(15) Uani 1 1 d . . . N15 N 0.9075(6) -0.0580(5) 0.0992(3) 0.0558(16) Uani 1 1 d . . . N16 N 0.3645(5) 0.2428(5) 0.1646(3) 0.0527(16) Uani 1 1 d . . . N17 N 0.5535(5) 0.0938(4) 0.2135(3) 0.0451(14) Uani 1 1 d . . . N18 N 0.6178(5) 0.0043(4) 0.2428(3) 0.0476(15) Uani 1 1 d . . . N19 N 0.2554(6) 0.4042(5) 0.2429(4) 0.0614(17) Uani 1 1 d . . . N20 N 0.1907(6) 0.4914(5) 0.2740(4) 0.0661(19) Uani 1 1 d . . . O1 O 0.8375(9) 0.5824(7) 0.1080(5) 0.140(3) Uani 1 1 d . . . C1 C 0.5848(7) 0.0835(5) 0.4974(4) 0.0443(17) Uani 1 1 d . . . C2 C 0.5840(8) 0.0611(6) 0.5736(4) 0.061(2) Uani 1 1 d . . . H2 H 0.5111 0.0809 0.6112 0.073 Uiso 1 1 calc R . . C3 C 0.6926(9) 0.0089(7) 0.5932(5) 0.071(2) Uani 1 1 d . . . H3 H 0.6945 -0.0054 0.6441 0.086 Uiso 1 1 calc R . . C4 C 0.7981(8) -0.0216(6) 0.5363(5) 0.062(2) Uani 1 1 d . . . H4 H 0.8722 -0.0572 0.5483 0.074 Uiso 1 1 calc R . . C5 C 0.7926(7) 0.0010(5) 0.4620(4) 0.0489(18) Uani 1 1 d . . . C6 C 0.4725(6) 0.1413(5) 0.4726(4) 0.0464(18) Uani 1 1 d . . . C7 C 0.3501(7) 0.1701(6) 0.5135(5) 0.059(2) Uani 1 1 d . . . H7 H 0.3180 0.1585 0.5655 0.070 Uiso 1 1 calc R . . C8 C 0.2875(7) 0.2193(6) 0.4602(5) 0.056(2) Uani 1 1 d . . . C9 C 0.1518(7) 0.2662(6) 0.4698(5) 0.080(3) Uani 1 1 d . . . H9A H 0.1377 0.3120 0.4267 0.120 Uiso 1 1 calc R . . H9B H 0.1177 0.3004 0.5154 0.120 Uiso 1 1 calc R . . H9C H 0.1132 0.2161 0.4736 0.120 Uiso 1 1 calc R . . C10 C 0.8979(7) -0.0379(5) 0.3973(4) 0.0488(18) Uani 1 1 d . . . C11 C 1.0237(7) -0.0760(6) 0.3917(5) 0.062(2) Uani 1 1 d . . . H11 H 1.0641 -0.0816 0.4293 0.074 Uiso 1 1 calc R . . C12 C 1.0750(7) -0.1033(6) 0.3185(5) 0.060(2) Uani 1 1 d . . . C13 C 1.2102(7) -0.1438(8) 0.2778(5) 0.089(3) Uani 1 1 d . . . H13A H 1.2245 -0.2068 0.2605 0.134 Uiso 1 1 calc R . . H13B H 1.2600 -0.1510 0.3123 0.134 Uiso 1 1 calc R . . H13C H 1.2314 -0.0991 0.2349 0.134 Uiso 1 1 calc R . . C14 C 0.7661(6) 0.2769(5) 0.4191(4) 0.0491(19) Uani 1 1 d . . . C15 C 0.8179(7) 0.2675(6) 0.4788(5) 0.064(2) Uani 1 1 d . . . H15 H 0.9022 0.2386 0.4723 0.077 Uiso 1 1 calc R . . C16 C 0.7459(8) 0.3004(7) 0.5477(5) 0.077(3) Uani 1 1 d . . . H16 H 0.7808 0.2956 0.5878 0.092 Uiso 1 1 calc R . . C17 C 0.6231(8) 0.3399(6) 0.5567(5) 0.068(2) Uani 1 1 d . . . H17 H 0.5724 0.3606 0.6036 0.081 Uiso 1 1 calc R . . C18 C 0.5728(7) 0.3495(5) 0.4953(4) 0.0528(19) Uani 1 1 d . . . C19 C 0.8388(6) 0.2397(5) 0.3454(4) 0.0455(18) Uani 1 1 d . . . C20 C 0.9644(7) 0.2216(6) 0.3108(4) 0.059(2) Uani 1 1 d . . . H20 H 1.0230 0.2335 0.3291 0.071 Uiso 1 1 calc R . . C21 C 0.9826(6) 0.1826(6) 0.2443(4) 0.0517(19) Uani 1 1 d . . . C22 C 1.0986(7) 0.1461(7) 0.1849(5) 0.082(3) Uani 1 1 d . . . H22A H 1.0934 0.0936 0.1615 0.124 Uiso 1 1 calc R . . H22B H 1.1667 0.1223 0.2079 0.124 Uiso 1 1 calc R . . H22C H 1.1104 0.1990 0.1469 0.124 Uiso 1 1 calc R . . C23 C 0.4431(7) 0.3971(5) 0.5000(4) 0.0529(19) Uani 1 1 d . . . C24 C 0.3411(8) 0.4248(6) 0.5610(5) 0.067(2) Uani 1 1 d . . . H24 H 0.3401 0.4168 0.6124 0.080 Uiso 1 1 calc R . . C25 C 0.2424(8) 0.4665(6) 0.5298(5) 0.066(2) Uani 1 1 d . . . C26 C 0.1093(8) 0.5065(8) 0.5684(5) 0.095(3) Uani 1 1 d . . . H26A H 0.0636 0.5352 0.5307 0.142 Uiso 1 1 calc R . . H26B H 0.0987 0.5559 0.6008 0.142 Uiso 1 1 calc R . . H26C H 0.0798 0.4540 0.5984 0.142 Uiso 1 1 calc R . . C27 C 0.6533(7) 0.3223(6) 0.0483(4) 0.058(2) Uani 1 1 d . . . C28 C 0.6450(8) 0.3604(7) -0.0243(4) 0.085(3) Uani 1 1 d . . . H28 H 0.6168 0.4280 -0.0364 0.102 Uiso 1 1 calc R . . C29 C 0.6804(9) 0.2937(8) -0.0786(5) 0.096(3) Uani 1 1 d . . . H29 H 0.6736 0.3168 -0.1279 0.116 Uiso 1 1 calc R . . C30 C 0.7247(8) 0.1953(8) -0.0612(5) 0.083(3) Uani 1 1 d . . . H30 H 0.7448 0.1506 -0.0973 0.100 Uiso 1 1 calc R . . C31 C 0.7390(7) 0.1635(6) 0.0113(4) 0.054(2) Uani 1 1 d . . . C32 C 0.6107(6) 0.3878(6) 0.1109(4) 0.0523(19) Uani 1 1 d . . . C33 C 0.5886(8) 0.4868(6) 0.1125(5) 0.065(2) Uani 1 1 d . . . H33 H 0.5967 0.5326 0.0707 0.078 Uiso 1 1 calc R . . C34 C 0.5523(8) 0.5053(6) 0.1874(5) 0.062(2) Uani 1 1 d . . . C35 C 0.5155(10) 0.5999(7) 0.2229(5) 0.096(3) Uani 1 1 d . . . H35A H 0.4294 0.6172 0.2483 0.144 Uiso 1 1 calc R . . H35B H 0.5312 0.6510 0.1841 0.144 Uiso 1 1 calc R . . H35C H 0.5623 0.5923 0.2592 0.144 Uiso 1 1 calc R . . C36 C 0.7992(7) 0.0608(6) 0.0335(4) 0.0524(19) Uani 1 1 d . . . C37 C 0.8283(7) -0.0275(7) 0.0008(4) 0.063(2) Uani 1 1 d . . . H37 H 0.8060 -0.0360 -0.0415 0.076 Uiso 1 1 calc R . . C38 C 0.8963(7) -0.0991(6) 0.0436(5) 0.062(2) Uani 1 1 d . . . C39 C 0.9546(8) -0.2076(6) 0.0355(5) 0.080(3) Uani 1 1 d . . . H39A H 1.0264 -0.2304 0.0551 0.120 Uiso 1 1 calc R . . H39B H 0.9779 -0.2195 -0.0174 0.120 Uiso 1 1 calc R . . H39C H 0.8969 -0.2423 0.0634 0.120 Uiso 1 1 calc R . . C40 C 0.4175(7) 0.1587(6) 0.1294(4) 0.054(2) Uani 1 1 d . . . C41 C 0.4044(7) 0.1515(7) 0.0582(5) 0.073(3) Uani 1 1 d . . . H41 H 0.4407 0.0924 0.0352 0.087 Uiso 1 1 calc R . . C42 C 0.3364(8) 0.2341(8) 0.0223(5) 0.079(3) Uani 1 1 d . . . H42 H 0.3269 0.2313 -0.0256 0.095 Uiso 1 1 calc R . . C43 C 0.2831(8) 0.3200(8) 0.0577(5) 0.075(3) Uani 1 1 d . . . H43 H 0.2372 0.3759 0.0340 0.090 Uiso 1 1 calc R . . C44 C 0.2978(7) 0.3232(7) 0.1289(5) 0.061(2) Uani 1 1 d . . . C45 C 0.4923(6) 0.0741(6) 0.1699(4) 0.0527(19) Uani 1 1 d . . . C46 C 0.5158(7) -0.0255(6) 0.1707(4) 0.061(2) Uani 1 1 d . . . H46 H 0.4845 -0.0579 0.1455 0.073 Uiso 1 1 calc R . . C47 C 0.5955(7) -0.0679(6) 0.2167(5) 0.059(2) Uani 1 1 d . . . C48 C 0.6526(9) -0.1732(6) 0.2381(5) 0.084(3) Uani 1 1 d . . . H48A H 0.7066 -0.1786 0.2695 0.126 Uiso 1 1 calc R . . H48B H 0.6989 -0.2065 0.1928 0.126 Uiso 1 1 calc R . . H48C H 0.5895 -0.2028 0.2657 0.126 Uiso 1 1 calc R . . C49 C 0.2397(7) 0.4101(6) 0.1725(5) 0.062(2) Uani 1 1 d . . . C50 C 0.1632(8) 0.5043(7) 0.1588(5) 0.077(3) Uani 1 1 d . . . H50 H 0.1366 0.5299 0.1148 0.093 Uiso 1 1 calc R . . C51 C 0.1348(8) 0.5522(6) 0.2236(5) 0.070(2) Uani 1 1 d . . . C52 C 0.0547(10) 0.6540(7) 0.2400(6) 0.106(4) Uani 1 1 d . . . H52A H 0.0542 0.6669 0.2895 0.159 Uiso 1 1 calc R . . H52B H -0.0276 0.6604 0.2386 0.159 Uiso 1 1 calc R . . H52C H 0.0857 0.7004 0.2023 0.159 Uiso 1 1 calc R . . C53 C 0.8415(11) 0.4862(11) 0.2213(7) 0.150(5) Uani 1 1 d . . . H53A H 0.7844 0.5440 0.2450 0.225 Uiso 1 1 calc R . . H53B H 0.9182 0.4713 0.2346 0.225 Uiso 1 1 calc R . . H53C H 0.8086 0.4316 0.2387 0.225 Uiso 1 1 calc R . . C54 C 0.8619(10) 0.5041(10) 0.1386(7) 0.097(3) Uani 1 1 d . . . C55 C 0.9142(11) 0.4146(9) 0.0965(7) 0.137(5) Uani 1 1 d . . . H55A H 0.9221 0.4332 0.0431 0.206 Uiso 1 1 calc R . . H55B H 0.8607 0.3738 0.1142 0.206 Uiso 1 1 calc R . . H55C H 0.9937 0.3788 0.1050 0.206 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 0.0369(5) 0.0537(6) 0.0486(5) -0.0009(4) -0.0096(4) -0.0151(4) Cu2 0.0548(6) 0.0455(6) 0.0523(6) 0.0049(4) -0.0198(5) -0.0167(5) Cu3 0.0452(5) 0.0487(6) 0.0629(6) 0.0044(5) -0.0221(5) -0.0109(4) Cu4 0.0542(6) 0.0536(6) 0.0478(5) -0.0098(4) -0.0081(4) -0.0164(5) Cu5 0.0545(6) 0.0510(6) 0.0586(6) -0.0084(5) -0.0186(5) -0.0039(5) Cu6 0.0633(6) 0.0545(6) 0.0531(6) -0.0069(5) -0.0077(5) -0.0180(5) Cu7 0.0501(6) 0.0581(7) 0.0855(8) 0.0175(5) -0.0308(5) -0.0115(5) Cu8 0.0513(6) 0.0551(7) 0.0753(7) -0.0044(5) -0.0213(5) -0.0012(5) N1 0.047(4) 0.039(4) 0.048(4) 0.008(3) -0.013(3) -0.017(3) N2 0.040(3) 0.035(3) 0.049(4) 0.003(3) -0.012(3) -0.011(3) N3 0.038(4) 0.059(4) 0.065(4) 0.003(3) -0.018(3) -0.010(3) N4 0.041(4) 0.046(4) 0.060(4) -0.002(3) -0.018(3) -0.005(3) N5 0.046(4) 0.051(4) 0.068(4) -0.011(3) -0.019(3) 0.002(3) N6 0.044(4) 0.047(4) 0.048(4) -0.014(3) -0.012(3) -0.005(3) N7 0.040(3) 0.039(3) 0.044(3) -0.004(3) -0.014(3) -0.008(3) N8 0.047(4) 0.042(4) 0.045(4) -0.007(3) -0.009(3) -0.013(3) N9 0.042(4) 0.053(4) 0.062(4) -0.008(3) -0.011(3) -0.006(3) N10 0.046(4) 0.061(4) 0.060(4) -0.016(3) -0.007(3) -0.004(3) N11 0.057(4) 0.059(4) 0.036(3) 0.004(3) -0.013(3) -0.015(3) N12 0.044(3) 0.041(4) 0.042(4) 0.006(3) -0.008(3) -0.008(3) N13 0.054(4) 0.046(4) 0.051(4) 0.001(3) -0.013(3) -0.010(3) N14 0.049(4) 0.047(4) 0.048(4) -0.009(3) -0.010(3) -0.007(3) N15 0.052(4) 0.055(4) 0.057(4) -0.014(3) -0.007(3) -0.014(3) N16 0.048(4) 0.063(5) 0.053(4) 0.005(3) -0.020(3) -0.024(4) N17 0.043(3) 0.046(4) 0.043(3) 0.000(3) -0.011(3) -0.010(3) N18 0.045(4) 0.047(4) 0.046(4) 0.000(3) -0.011(3) -0.009(3) N19 0.052(4) 0.060(5) 0.068(5) 0.001(4) -0.022(4) -0.009(4) N20 0.057(4) 0.053(5) 0.080(5) 0.003(4) -0.026(4) -0.002(4) O1 0.171(9) 0.088(6) 0.162(8) 0.032(6) -0.053(7) -0.052(6) C1 0.049(5) 0.041(4) 0.044(4) 0.005(3) -0.011(4) -0.021(4) C2 0.069(6) 0.060(6) 0.050(5) -0.011(4) -0.009(4) -0.015(5) C3 0.084(7) 0.083(7) 0.053(5) -0.003(5) -0.032(5) -0.019(6) C4 0.072(6) 0.054(5) 0.063(6) 0.001(4) -0.040(5) -0.008(5) C5 0.048(5) 0.043(5) 0.058(5) -0.001(4) -0.020(4) -0.014(4) C6 0.040(4) 0.036(4) 0.059(5) -0.002(4) -0.008(4) -0.012(3) C7 0.052(5) 0.053(5) 0.063(5) 0.000(4) -0.003(4) -0.018(4) C8 0.036(4) 0.052(5) 0.076(6) -0.006(4) -0.008(4) -0.011(4) C9 0.038(5) 0.072(6) 0.108(7) 0.002(5) -0.002(5) -0.006(4) C10 0.046(4) 0.042(4) 0.058(5) 0.007(4) -0.026(4) -0.008(4) C11 0.053(5) 0.062(6) 0.075(6) -0.002(4) -0.037(5) -0.008(4) C12 0.050(5) 0.056(5) 0.065(6) -0.004(4) -0.021(4) -0.001(4) C13 0.054(5) 0.118(9) 0.079(6) -0.018(6) -0.021(5) 0.004(6) C14 0.043(4) 0.049(5) 0.061(5) -0.006(4) -0.023(4) -0.011(4) C15 0.057(5) 0.062(6) 0.073(6) -0.013(5) -0.032(5) -0.001(4) C16 0.080(7) 0.084(7) 0.065(6) -0.022(5) -0.036(5) 0.001(5) C17 0.064(6) 0.073(6) 0.056(5) -0.015(4) -0.017(4) -0.002(5) C18 0.054(5) 0.036(4) 0.064(5) -0.008(4) -0.013(4) -0.008(4) C19 0.046(4) 0.033(4) 0.058(5) -0.006(3) -0.017(4) -0.007(3) C20 0.042(5) 0.074(6) 0.068(5) -0.013(5) -0.018(4) -0.019(4) C21 0.034(4) 0.061(5) 0.059(5) -0.009(4) -0.006(4) -0.015(4) C22 0.054(5) 0.107(8) 0.083(6) -0.024(6) 0.003(5) -0.029(5) C23 0.051(5) 0.044(5) 0.057(5) -0.007(4) -0.012(4) -0.006(4) C24 0.064(6) 0.069(6) 0.055(5) -0.018(4) -0.006(5) -0.006(5) C25 0.055(5) 0.056(6) 0.078(6) -0.013(5) -0.014(5) -0.004(4) C26 0.065(6) 0.117(9) 0.088(7) -0.030(6) -0.004(5) -0.013(6) C27 0.052(5) 0.064(6) 0.047(5) 0.013(4) -0.007(4) -0.016(4) C28 0.087(7) 0.092(7) 0.041(5) 0.008(5) -0.015(5) 0.012(5) C29 0.108(8) 0.108(9) 0.042(5) -0.003(5) -0.025(5) 0.012(7) C30 0.078(7) 0.095(8) 0.057(6) -0.019(5) -0.023(5) 0.011(6) C31 0.047(5) 0.067(6) 0.044(5) -0.001(4) -0.015(4) -0.011(4) C32 0.044(4) 0.056(5) 0.047(5) 0.003(4) -0.009(4) -0.007(4) C33 0.077(6) 0.046(5) 0.069(6) 0.016(4) -0.024(5) -0.021(5) C34 0.071(6) 0.050(5) 0.057(5) 0.006(4) -0.021(4) -0.011(4) C35 0.129(9) 0.058(7) 0.093(7) 0.000(5) -0.035(7) -0.014(6) C36 0.046(5) 0.063(6) 0.046(5) -0.005(4) -0.012(4) -0.015(4) C37 0.066(6) 0.077(6) 0.048(5) -0.020(5) -0.011(4) -0.018(5) C38 0.056(5) 0.070(6) 0.059(5) -0.022(5) -0.005(4) -0.016(5) C39 0.086(7) 0.071(7) 0.087(7) -0.030(5) -0.020(5) -0.018(5) C40 0.042(4) 0.075(6) 0.049(5) -0.002(4) -0.012(4) -0.026(4) C41 0.058(5) 0.099(8) 0.060(6) -0.008(5) -0.023(5) -0.015(5) C42 0.070(6) 0.113(9) 0.053(5) -0.003(6) -0.022(5) -0.021(6) C43 0.058(6) 0.103(8) 0.064(6) 0.014(5) -0.027(5) -0.023(6) C44 0.048(5) 0.082(7) 0.060(5) 0.016(5) -0.022(4) -0.030(5) C45 0.042(4) 0.065(6) 0.052(5) -0.005(4) -0.012(4) -0.018(4) C46 0.063(5) 0.060(6) 0.071(6) -0.009(4) -0.026(5) -0.021(5) C47 0.062(5) 0.052(5) 0.067(5) -0.011(4) -0.011(4) -0.021(4) C48 0.102(7) 0.046(6) 0.106(7) -0.011(5) -0.035(6) -0.013(5) C49 0.056(5) 0.063(6) 0.073(6) 0.003(5) -0.030(5) -0.018(5) C50 0.088(7) 0.063(6) 0.082(7) 0.027(5) -0.045(6) -0.019(5) C51 0.080(6) 0.046(5) 0.083(7) 0.017(5) -0.033(5) -0.018(5) C52 0.118(9) 0.060(7) 0.127(9) 0.007(6) -0.055(7) 0.003(6) C53 0.122(11) 0.209(17) 0.116(11) 0.027(10) -0.044(9) -0.053(11) C54 0.086(8) 0.088(9) 0.115(10) 0.010(8) -0.022(7) -0.036(7) C55 0.097(9) 0.128(12) 0.186(13) -0.058(10) -0.030(9) -0.016(8) _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 N2 1.867(5) . ? Cu1 N7 1.882(5) . ? Cu1 Cu2 2.6162(12) . ? Cu1 Cu3 2.8243(13) . ? Cu1 Cu6 2.8972(14) . ? Cu2 N17 1.876(6) . ? Cu2 N12 1.880(6) . ? Cu2 Cu7 2.8698(14) . ? Cu2 Cu4 2.8799(13) . ? Cu3 N18 1.875(6) . ? Cu3 N4 1.875(6) . ? Cu3 Cu5 2.9181(13) . ? Cu3 Cu4 2.9898(13) . ? Cu4 N8 1.865(5) . ? Cu4 N14 1.874(6) . ? Cu4 Cu5 2.9013(14) . ? Cu5 N5 1.850(6) . ? Cu5 N15 1.871(6) . ? Cu6 N13 1.846(6) . ? Cu6 N9 1.874(6) . ? Cu6 Cu7 3.0365(14) . ? Cu6 Cu8 3.0536(14) . ? Cu7 N3 1.852(6) . ? Cu7 N19 1.883(6) . ? Cu7 Cu8 2.9679(15) . ? Cu8 N20 1.853(7) . ? Cu8 N10 1.854(6) . ? N1 C1 1.332(8) . ? N1 C5 1.355(8) . ? N2 C6 1.340(8) . ? N2 N3 1.369(7) . ? N3 C8 1.363(9) . ? N4 C10 1.342(8) . ? N4 N5 1.371(8) . ? N5 C12 1.323(9) . ? N6 C14 1.343(8) . ? N6 C18 1.344(8) . ? N7 C19 1.334(8) . ? N7 N8 1.367(7) . ? N8 C21 1.344(8) . ? N9 C23 1.331(9) . ? N9 N10 1.380(8) . ? N10 C25 1.342(9) . ? N11 C27 1.333(9) . ? N11 C31 1.344(9) . ? N12 C32 1.353(8) . ? N12 N13 1.369(7) . ? N13 C34 1.353(9) . ? N14 C36 1.341(8) . ? N14 N15 1.373(8) . ? N15 C38 1.323(9) . ? N16 C40 1.347(9) . ? N16 C44 1.357(9) . ? N17 C45 1.346(8) . ? N17 N18 1.375(7) . ? N18 C47 1.347(9) . ? N19 C49 1.347(9) . ? N19 N20 1.361(8) . ? N20 C51 1.330(10) . ? O1 C54 1.156(12) . ? C1 C2 1.382(9) . ? C1 C6 1.475(10) . ? C2 C3 1.380(11) . ? C2 H2 0.9300 . ? C3 C4 1.374(11) . ? C3 H3 0.9300 . ? C4 C5 1.367(10) . ? C4 H4 0.9300 . ? C5 C10 1.482(10) . ? C6 C7 1.388(9) . ? C7 C8 1.364(10) . ? C7 H7 0.9300 . ? C8 C9 1.499(10) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 C11 1.393(10) . ? C11 C12 1.373(10) . ? C11 H11 0.9300 . ? C12 C13 1.521(11) . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 C15 1.377(9) . ? C14 C19 1.461(9) . ? C15 C16 1.368(10) . ? C15 H15 0.9300 . ? C16 C17 1.352(11) . ? C16 H16 0.9300 . ? C17 C18 1.393(10) . ? C17 H17 0.9300 . ? C18 C23 1.450(10) . ? C19 C20 1.397(9) . ? C20 C21 1.364(9) . ? C20 H20 0.9300 . ? C21 C22 1.488(10) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 C24 1.389(10) . ? C24 C25 1.370(11) . ? C24 H24 0.9300 . ? C25 C26 1.492(11) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C28 1.374(10) . ? C27 C32 1.479(10) . ? C28 C29 1.385(12) . ? C28 H28 0.9300 . ? C29 C30 1.358(13) . ? C29 H29 0.9300 . ? C30 C31 1.376(10) . ? C30 H30 0.9300 . ? C31 C36 1.462(10) . ? C32 C33 1.368(10) . ? C33 C34 1.364(10) . ? C33 H33 0.9300 . ? C34 C35 1.491(11) . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 C37 1.398(10) . ? C37 C38 1.374(11) . ? C37 H37 0.9300 . ? C38 C39 1.501(11) . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C40 C41 1.387(10) . ? C40 C45 1.482(11) . ? C41 C42 1.386(12) . ? C41 H41 0.9300 . ? C42 C43 1.370(12) . ? C42 H42 0.9300 . ? C43 C44 1.383(10) . ? C43 H43 0.9300 . ? C44 C49 1.461(11) . ? C45 C46 1.367(10) . ? C46 C47 1.377(10) . ? C46 H46 0.9300 . ? C47 C48 1.481(11) . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 C50 1.392(11) . ? C50 C51 1.380(12) . ? C50 H50 0.9300 . ? C51 C52 1.487(12) . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C54 1.462(14) . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 C55 1.477(14) . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 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 N2 Cu1 N7 166.9(2) . . ? N2 Cu1 Cu2 96.86(17) . . ? N7 Cu1 Cu2 95.48(16) . . ? N2 Cu1 Cu3 95.45(17) . . ? N7 Cu1 Cu3 91.14(16) . . ? Cu2 Cu1 Cu3 79.97(4) . . ? N2 Cu1 Cu6 84.96(17) . . ? N7 Cu1 Cu6 92.83(17) . . ? Cu2 Cu1 Cu6 79.66(4) . . ? Cu3 Cu1 Cu6 159.53(4) . . ? N17 Cu2 N12 167.1(2) . . ? N17 Cu2 Cu1 96.29(17) . . ? N12 Cu2 Cu1 96.28(17) . . ? N17 Cu2 Cu7 91.28(17) . . ? N12 Cu2 Cu7 87.73(17) . . ? Cu1 Cu2 Cu7 80.94(4) . . ? N17 Cu2 Cu4 89.48(17) . . ? N12 Cu2 Cu4 95.89(17) . . ? Cu1 Cu2 Cu4 78.90(3) . . ? Cu7 Cu2 Cu4 159.79(4) . . ? N18 Cu3 N4 163.1(3) . . ? N18 Cu3 Cu1 95.61(18) . . ? N4 Cu3 Cu1 100.38(18) . . ? N18 Cu3 Cu5 102.70(17) . . ? N4 Cu3 Cu5 62.81(18) . . ? Cu1 Cu3 Cu5 127.76(4) . . ? N18 Cu3 Cu4 87.39(18) . . ? N4 Cu3 Cu4 91.65(19) . . ? Cu1 Cu3 Cu4 73.92(3) . . ? Cu5 Cu3 Cu4 58.81(3) . . ? N8 Cu4 N14 165.2(3) . . ? N8 Cu4 Cu2 94.86(18) . . ? N14 Cu4 Cu2 99.18(18) . . ? N8 Cu4 Cu5 104.85(18) . . ? N14 Cu4 Cu5 62.76(19) . . ? Cu2 Cu4 Cu5 126.84(4) . . ? N8 Cu4 Cu3 87.37(18) . . ? N14 Cu4 Cu3 92.27(19) . . ? Cu2 Cu4 Cu3 73.17(3) . . ? Cu5 Cu4 Cu3 59.36(3) . . ? N5 Cu5 N15 163.9(3) . . ? N5 Cu5 Cu4 96.96(19) . . ? N15 Cu5 Cu4 68.9(2) . . ? N5 Cu5 Cu3 68.06(19) . . ? N15 Cu5 Cu3 97.58(19) . . ? Cu4 Cu5 Cu3 61.83(3) . . ? N13 Cu6 N9 160.5(3) . . ? N13 Cu6 Cu1 94.17(19) . . ? N9 Cu6 Cu1 104.54(19) . . ? N13 Cu6 Cu7 85.36(19) . . ? N9 Cu6 Cu7 94.61(19) . . ? Cu1 Cu6 Cu7 73.83(3) . . ? N13 Cu6 Cu8 103.96(19) . . ? N9 Cu6 Cu8 60.50(19) . . ? Cu1 Cu6 Cu8 126.38(4) . . ? Cu7 Cu6 Cu8 58.33(3) . . ? N3 Cu7 N19 155.6(3) . . ? N3 Cu7 Cu2 95.63(19) . . ? N19 Cu7 Cu2 106.6(2) . . ? N3 Cu7 Cu8 96.4(2) . . ? N19 Cu7 Cu8 61.6(2) . . ? Cu2 Cu7 Cu8 130.10(4) . . ? N3 Cu7 Cu6 80.55(19) . . ? N19 Cu7 Cu6 96.0(2) . . ? Cu2 Cu7 Cu6 73.54(3) . . ? Cu8 Cu7 Cu6 61.12(3) . . ? N20 Cu8 N10 166.5(3) . . ? N20 Cu8 Cu7 67.2(2) . . ? N10 Cu8 Cu7 100.28(19) . . ? N20 Cu8 Cu6 102.2(2) . . ? N10 Cu8 Cu6 66.06(19) . . ? Cu7 Cu8 Cu6 60.55(3) . . ? C1 N1 C5 118.5(6) . . ? C6 N2 N3 107.9(5) . . ? C6 N2 Cu1 119.1(5) . . ? N3 N2 Cu1 128.3(5) . . ? C8 N3 N2 106.8(6) . . ? C8 N3 Cu7 129.0(5) . . ? N2 N3 Cu7 123.3(5) . . ? C10 N4 N5 108.3(6) . . ? C10 N4 Cu3 132.5(5) . . ? N5 N4 Cu3 119.2(5) . . ? C12 N5 N4 107.6(6) . . ? C12 N5 Cu5 142.2(6) . . ? N4 N5 Cu5 109.9(4) . . ? C14 N6 C18 119.3(6) . . ? C19 N7 N8 108.1(5) . . ? C19 N7 Cu1 120.9(5) . . ? N8 N7 Cu1 127.6(4) . . ? C21 N8 N7 107.7(5) . . ? C21 N8 Cu4 130.5(5) . . ? N7 N8 Cu4 121.1(4) . . ? C23 N9 N10 108.7(6) . . ? C23 N9 Cu6 129.2(5) . . ? N10 N9 Cu6 122.1(5) . . ? C25 N10 N9 107.1(6) . . ? C25 N10 Cu8 141.6(6) . . ? N9 N10 Cu8 111.3(5) . . ? C27 N11 C31 119.2(6) . . ? C32 N12 N13 107.4(6) . . ? C32 N12 Cu2 122.9(5) . . ? N13 N12 Cu2 128.4(4) . . ? C34 N13 N12 108.0(6) . . ? C34 N13 Cu6 129.1(5) . . ? N12 N13 Cu6 122.7(5) . . ? C36 N14 N15 107.6(6) . . ? C36 N14 Cu4 131.8(5) . . ? N15 N14 Cu4 120.5(5) . . ? C38 N15 N14 109.2(7) . . ? C38 N15 Cu5 142.9(6) . . ? N14 N15 Cu5 107.8(4) . . ? C40 N16 C44 119.0(7) . . ? C45 N17 N18 106.5(6) . . ? C45 N17 Cu2 123.3(5) . . ? N18 N17 Cu2 127.7(4) . . ? C47 N18 N17 108.7(6) . . ? C47 N18 Cu3 129.5(5) . . ? N17 N18 Cu3 121.1(5) . . ? C49 N19 N20 109.2(6) . . ? C49 N19 Cu7 130.4(6) . . ? N20 N19 Cu7 120.1(5) . . ? C51 N20 N19 108.2(7) . . ? C51 N20 Cu8 141.2(7) . . ? N19 N20 Cu8 110.4(5) . . ? N1 C1 C2 121.9(7) . . ? N1 C1 C6 116.2(6) . . ? C2 C1 C6 121.9(7) . . ? C3 C2 C1 119.1(8) . . ? C3 C2 H2 120.4 . . ? C1 C2 H2 120.4 . . ? C4 C3 C2 119.0(8) . . ? C4 C3 H3 120.5 . . ? C2 C3 H3 120.5 . . ? C5 C4 C3 119.1(7) . . ? C5 C4 H4 120.4 . . ? C3 C4 H4 120.4 . . ? N1 C5 C4 122.3(7) . . ? N1 C5 C10 114.6(6) . . ? C4 C5 C10 122.9(7) . . ? N2 C6 C7 110.2(7) . . ? N2 C6 C1 119.0(6) . . ? C7 C6 C1 130.8(7) . . ? C8 C7 C6 104.4(7) . . ? C8 C7 H7 127.8 . . ? C6 C7 H7 127.8 . . ? N3 C8 C7 110.6(6) . . ? N3 C8 C9 120.1(7) . . ? C7 C8 C9 129.3(8) . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? N4 C10 C11 108.7(7) . . ? N4 C10 C5 119.9(6) . . ? C11 C10 C5 131.3(7) . . ? C12 C11 C10 104.8(7) . . ? C12 C11 H11 127.6 . . ? C10 C11 H11 127.6 . . ? N5 C12 C11 110.7(7) . . ? N5 C12 C13 120.3(7) . . ? C11 C12 C13 129.0(7) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N6 C14 C15 120.7(7) . . ? N6 C14 C19 117.1(6) . . ? C15 C14 C19 122.1(7) . . ? C16 C15 C14 120.3(7) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C17 C16 C15 118.9(8) . . ? C17 C16 H16 120.5 . . ? C15 C16 H16 120.5 . . ? C16 C17 C18 119.8(7) . . ? C16 C17 H17 120.1 . . ? C18 C17 H17 120.1 . . ? N6 C18 C17 120.9(7) . . ? N6 C18 C23 116.7(7) . . ? C17 C18 C23 122.3(7) . . ? N7 C19 C20 109.1(6) . . ? N7 C19 C14 120.4(6) . . ? C20 C19 C14 130.5(6) . . ? C21 C20 C19 105.0(6) . . ? C21 C20 H20 127.5 . . ? C19 C20 H20 127.5 . . ? N8 C21 C20 109.9(6) . . ? N8 C21 C22 120.5(7) . . ? C20 C21 C22 129.5(7) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N9 C23 C24 108.6(7) . . ? N9 C23 C18 118.7(7) . . ? C24 C23 C18 132.7(8) . . ? C25 C24 C23 105.8(7) . . ? C25 C24 H24 127.1 . . ? C23 C24 H24 127.1 . . ? N10 C25 C24 109.7(7) . . ? N10 C25 C26 120.7(8) . . ? C24 C25 C26 129.5(8) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N11 C27 C28 122.5(8) . . ? N11 C27 C32 116.9(7) . . ? C28 C27 C32 120.6(8) . . ? C27 C28 C29 117.0(9) . . ? C27 C28 H28 121.5 . . ? C29 C28 H28 121.5 . . ? C30 C29 C28 121.3(9) . . ? C30 C29 H29 119.3 . . ? C28 C29 H29 119.3 . . ? C29 C30 C31 118.1(8) . . ? C29 C30 H30 120.9 . . ? C31 C30 H30 120.9 . . ? N11 C31 C30 121.6(8) . . ? N11 C31 C36 115.8(7) . . ? C30 C31 C36 122.6(7) . . ? N12 C32 C33 109.0(7) . . ? N12 C32 C27 117.7(7) . . ? C33 C32 C27 133.3(7) . . ? C34 C33 C32 106.7(7) . . ? C34 C33 H33 126.6 . . ? C32 C33 H33 126.6 . . ? N13 C34 C33 108.9(7) . . ? N13 C34 C35 120.9(7) . . ? C33 C34 C35 130.2(8) . . ? 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 . . ? N14 C36 C37 108.3(7) . . ? N14 C36 C31 118.4(7) . . ? C37 C36 C31 133.1(7) . . ? C38 C37 C36 106.1(7) . . ? C38 C37 H37 127.0 . . ? C36 C37 H37 127.0 . . ? N15 C38 C37 108.9(8) . . ? N15 C38 C39 120.6(8) . . ? C37 C38 C39 130.6(8) . . ? C38 C39 H39A 109.5 . . ? C38 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C38 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? N16 C40 C41 122.0(8) . . ? N16 C40 C45 116.6(6) . . ? C41 C40 C45 121.4(8) . . ? C42 C41 C40 118.6(9) . . ? C42 C41 H41 120.7 . . ? C40 C41 H41 120.7 . . ? C43 C42 C41 119.6(8) . . ? C43 C42 H42 120.2 . . ? C41 C42 H42 120.2 . . ? C42 C43 C44 119.7(9) . . ? C42 C43 H43 120.2 . . ? C44 C43 H43 120.2 . . ? N16 C44 C43 121.2(8) . . ? N16 C44 C49 115.3(7) . . ? C43 C44 C49 123.4(8) . . ? N17 C45 C46 110.3(7) . . ? N17 C45 C40 117.7(7) . . ? C46 C45 C40 132.0(7) . . ? C45 C46 C47 105.8(7) . . ? C45 C46 H46 127.1 . . ? C47 C46 H46 127.1 . . ? N18 C47 C46 108.6(7) . . ? N18 C47 C48 121.5(8) . . ? C46 C47 C48 129.9(7) . . ? 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 . . ? N19 C49 C50 107.2(8) . . ? N19 C49 C44 118.8(7) . . ? C50 C49 C44 133.9(8) . . ? C51 C50 C49 106.4(8) . . ? C51 C50 H50 126.8 . . ? C49 C50 H50 126.8 . . ? N20 C51 C50 109.0(8) . . ? N20 C51 C52 122.2(9) . . ? C50 C51 C52 128.8(9) . . ? 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 . . ? C54 C53 H53A 109.5 . . ? C54 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C54 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? O1 C54 C53 122.8(13) . . ? O1 C54 C55 122.1(13) . . ? C53 C54 C55 115.1(12) . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.699 _refine_diff_density_min -0.526 _refine_diff_density_rms 0.096 #===END data_complex_2 _database_code_depnum_ccdc_archive 'CCDC 656596' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C92 H60 Cu8 N20' _chemical_formula_sum 'C92 H60 Cu8 N20' _chemical_formula_weight 1954.00 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Fdd2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/4, y+1/4, z+1/4' 'x+3/4, -y+3/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x+1/4, y+3/4, z+3/4' 'x+3/4, -y+5/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+3/4, y+1/4, z+3/4' 'x+5/4, -y+3/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+3/4, y+3/4, z+1/4' 'x+5/4, -y+5/4, z+1/4' _cell_length_a 23.916(15) _cell_length_b 39.80(3) _cell_length_c 16.666(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 15864(18) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2507 _cell_measurement_theta_min 2.531 _cell_measurement_theta_max 24.376 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.636 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7870 _exptl_absorpt_coefficient_mu 2.165 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5442 _exptl_absorpt_correction_T_max 0.6474 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART CCD area-detector diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18203 _diffrn_reflns_av_R_equivalents 0.1065 _diffrn_reflns_av_sigmaI/netI 0.1769 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -43 _diffrn_reflns_limit_k_max 47 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_theta_max 25.10 _reflns_number_total 3664 _reflns_number_gt 2816 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.1108P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.50(4) _refine_ls_number_reflns 6925 _refine_ls_number_parameters 542 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.1842 _refine_ls_R_factor_gt 0.0769 _refine_ls_wR_factor_ref 0.2268 _refine_ls_wR_factor_gt 0.1827 _refine_ls_goodness_of_fit_ref 0.906 _refine_ls_restrained_S_all 0.907 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.0000 0.0000 0.19823(16) 0.0542(8) Uani 1 2 d S . . Cu2 Cu 0.05692(8) -0.01638(5) 0.35355(13) 0.0587(6) Uani 1 1 d . . . Cu3 Cu 0.00736(9) -0.03221(4) 0.50464(15) 0.0501(5) Uani 1 1 d . . . Cu4 Cu 0.04653(8) 0.02393(5) 0.65575(11) 0.0522(6) Uani 1 1 d . . . Cu5 Cu 0.0000 0.0000 0.80479(17) 0.0520(8) Uani 1 2 d S . . N1 N 0.0773(5) -0.0733(3) 0.4252(7) 0.047(3) Uani 1 1 d . . . N2 N 0.0335(6) -0.0515(3) 0.2879(7) 0.054(4) Uani 1 1 d . . . N3 N 0.0106(6) -0.0456(4) 0.2120(8) 0.058(4) Uani 1 1 d . . . N4 N 0.0766(5) -0.0306(3) 0.5581(8) 0.045(3) Uani 1 1 d . . . N5 N 0.0910(6) -0.0113(3) 0.6239(7) 0.056(4) Uani 1 1 d . . . N6 N 0.0338(5) 0.0845(3) 0.5735(7) 0.048(3) Uani 1 1 d . . . N7 N 0.0555(5) 0.0426(3) 0.4477(8) 0.047(3) Uani 1 1 d . . . N8 N 0.0824(5) 0.0263(3) 0.3856(7) 0.048(3) Uani 1 1 d . . . N9 N 0.0064(6) 0.0558(3) 0.7191(8) 0.056(4) Uani 1 1 d . . . N10 N -0.0147(5) 0.0455(3) 0.7902(8) 0.050(3) Uani 1 1 d . . . C1 C 0.0686(7) -0.0983(4) 0.3678(9) 0.051(4) Uani 1 1 d . . . C2 C 0.0797(7) -0.1313(4) 0.3798(10) 0.065(5) Uani 1 1 d . . . H2 H 0.0684 -0.1474 0.3429 0.078 Uiso 1 1 calc R . . C3 C 0.1094(8) -0.1405(4) 0.4511(11) 0.077(6) Uani 1 1 d . . . H3 H 0.1202 -0.1626 0.4598 0.093 Uiso 1 1 calc R . . C4 C 0.1215(7) -0.1159(4) 0.5068(10) 0.063(5) Uani 1 1 d . . . H4 H 0.1404 -0.1216 0.5537 0.075 Uiso 1 1 calc R . . C5 C 0.1062(6) -0.0831(3) 0.4940(10) 0.049(4) Uani 1 1 d . . . C6 C 0.0422(7) -0.0853(3) 0.2964(8) 0.048(4) Uani 1 1 d . . . C7 C 0.0228(7) -0.1016(4) 0.2277(9) 0.055(4) Uani 1 1 d . . . H7 H 0.0225 -0.1245 0.2173 0.066 Uiso 1 1 calc R . . C8 C 0.0037(7) -0.0754(5) 0.1773(12) 0.062(5) Uani 1 1 d . . . C9 C -0.0246(7) -0.0790(4) 0.0976(11) 0.055(4) Uani 1 1 d . . . C10 C -0.0185(10) -0.1075(5) 0.0510(11) 0.094(7) Uani 1 1 d . . . H10 H 0.0007 -0.1258 0.0722 0.113 Uiso 1 1 calc R . . C11 C -0.0401(12) -0.1098(5) -0.0265(12) 0.107(9) Uani 1 1 d . . . H11 H -0.0319 -0.1280 -0.0597 0.128 Uiso 1 1 calc R . . C12 C -0.0745(10) -0.0839(6) -0.0519(13) 0.101(8) Uani 1 1 d . . . H12 H -0.0944 -0.0863 -0.0995 0.121 Uiso 1 1 calc R . . C13 C -0.0801(9) -0.0549(5) -0.0090(13) 0.093(7) Uani 1 1 d . . . H13 H -0.0987 -0.0364 -0.0298 0.111 Uiso 1 1 calc R . . C14 C -0.0569(8) -0.0544(5) 0.0658(11) 0.076(6) Uani 1 1 d . . . H14 H -0.0639 -0.0357 0.0976 0.091 Uiso 1 1 calc R . . C15 C 0.1127(7) -0.0564(4) 0.5532(9) 0.050(4) Uani 1 1 d . . . C16 C 0.1511(7) -0.0560(4) 0.6187(10) 0.060(4) Uani 1 1 d . . . H16 H 0.1790 -0.0714 0.6312 0.072 Uiso 1 1 calc R . . C17 C 0.1363(6) -0.0272(3) 0.6585(9) 0.042(3) Uani 1 1 d . . . C18 C 0.1614(6) -0.0137(4) 0.7351(10) 0.049(4) Uani 1 1 d . . . C19 C 0.1874(7) -0.0357(5) 0.7868(11) 0.067(5) Uani 1 1 d . . . H19 H 0.1896 -0.0584 0.7739 0.081 Uiso 1 1 calc R . . C20 C 0.2103(8) -0.0240(6) 0.8585(13) 0.083(6) Uani 1 1 d . . . H20 H 0.2265 -0.0392 0.8939 0.100 Uiso 1 1 calc R . . C21 C 0.2094(9) 0.0091(7) 0.8773(12) 0.091(7) Uani 1 1 d . . . H21 H 0.2253 0.0169 0.9247 0.110 Uiso 1 1 calc R . . C22 C 0.1842(9) 0.0310(6) 0.8246(16) 0.100(8) Uani 1 1 d . . . H22 H 0.1833 0.0538 0.8368 0.120 Uiso 1 1 calc R . . C23 C 0.1594(9) 0.0195(5) 0.7515(13) 0.090(7) Uani 1 1 d . . . H23 H 0.1425 0.0345 0.7162 0.108 Uiso 1 1 calc R . . C24 C 0.0569(7) 0.0980(4) 0.5090(10) 0.054(4) Uani 1 1 d . . . C25 C 0.0604(7) 0.1322(3) 0.4993(10) 0.059(5) Uani 1 1 d . . . H25 H 0.0774 0.1409 0.4536 0.071 Uiso 1 1 calc R . . C26 C 0.0387(8) 0.1540(4) 0.5573(11) 0.069(5) Uani 1 1 d . . . H26 H 0.0418 0.1772 0.5515 0.082 Uiso 1 1 calc R . . C27 C 0.0125(7) 0.1400(4) 0.6239(9) 0.062(5) Uani 1 1 d . . . H27 H -0.0037 0.1536 0.6629 0.074 Uiso 1 1 calc R . . C28 C 0.0110(6) 0.1038(4) 0.6309(9) 0.050(4) Uani 1 1 d . . . C29 C 0.0758(7) 0.0747(4) 0.4482(10) 0.054(4) Uani 1 1 d . . . C30 C 0.1136(7) 0.0790(4) 0.3863(10) 0.059(5) Uani 1 1 d . . . H30 H 0.1329 0.0985 0.3732 0.070 Uiso 1 1 calc R . . C31 C 0.1168(6) 0.0482(4) 0.3478(10) 0.049(4) Uani 1 1 d . . . C32 C 0.1481(6) 0.0377(4) 0.2755(9) 0.047(4) Uani 1 1 d . . . C33 C 0.1637(7) 0.0054(4) 0.2615(10) 0.064(5) Uani 1 1 d . . . H33 H 0.1551 -0.0113 0.2984 0.076 Uiso 1 1 calc R . . C34 C 0.1930(8) -0.0026(6) 0.1906(12) 0.089(6) Uani 1 1 d . . . H34 H 0.2029 -0.0248 0.1798 0.107 Uiso 1 1 calc R . . C35 C 0.2068(8) 0.0225(7) 0.1377(14) 0.097(8) Uani 1 1 d . . . H35 H 0.2270 0.0171 0.0918 0.117 Uiso 1 1 calc R . . C36 C 0.1918(9) 0.0553(6) 0.1507(13) 0.091(7) Uani 1 1 d . . . H36 H 0.2004 0.0721 0.1139 0.110 Uiso 1 1 calc R . . C37 C 0.1642(8) 0.0621(5) 0.2187(12) 0.087(6) Uani 1 1 d . . . H37 H 0.1551 0.0844 0.2291 0.104 Uiso 1 1 calc R . . C38 C -0.0108(6) 0.0870(4) 0.7038(9) 0.045(4) Uani 1 1 d . . . C39 C -0.0430(7) 0.0985(4) 0.7650(9) 0.056(4) Uani 1 1 d . . . H39 H -0.0601 0.1193 0.7701 0.067 Uiso 1 1 calc R . . C40 C -0.0445(8) 0.0715(4) 0.8184(9) 0.058(5) Uani 1 1 d . . . C41 C -0.0771(7) 0.0691(4) 0.8952(10) 0.054(4) Uani 1 1 d . . . C42 C -0.0695(7) 0.0433(4) 0.9486(12) 0.063(5) Uani 1 1 d . . . H42 H -0.0447 0.0260 0.9361 0.076 Uiso 1 1 calc R . . C43 C -0.0976(9) 0.0424(5) 1.0195(12) 0.084(6) Uani 1 1 d U . . H43 H -0.0907 0.0252 1.0562 0.101 Uiso 1 1 calc R . . C44 C -0.1358(8) 0.0666(5) 1.0366(11) 0.075(6) Uani 1 1 d . . . H44 H -0.1578 0.0645 1.0824 0.090 Uiso 1 1 calc R . . C45 C -0.1427(9) 0.0938(5) 0.9885(12) 0.093(7) Uani 1 1 d . . . H45 H -0.1665 0.1113 1.0031 0.112 Uiso 1 1 calc R . . C46 C -0.1124(7) 0.0948(4) 0.9147(11) 0.064(5) Uani 1 1 d . . . H46 H -0.1166 0.1130 0.8801 0.077 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 0.084(2) 0.0493(18) 0.0296(19) 0.000 0.000 -0.0023(15) Cu2 0.0715(14) 0.0601(12) 0.0444(14) -0.0105(10) 0.0055(12) -0.0103(12) Cu3 0.0581(13) 0.0520(10) 0.0401(11) -0.0014(11) -0.0089(9) 0.0017(10) Cu4 0.0626(13) 0.0547(12) 0.0394(13) -0.0081(10) 0.0017(10) 0.0036(10) Cu5 0.072(2) 0.0508(17) 0.0328(19) 0.000 0.000 0.0029(15) N1 0.065(9) 0.045(7) 0.031(8) 0.001(6) -0.002(7) -0.001(6) N2 0.099(11) 0.050(8) 0.014(7) 0.007(6) 0.008(7) 0.003(7) N3 0.070(10) 0.074(10) 0.029(9) 0.005(7) -0.004(7) 0.024(8) N4 0.045(8) 0.059(8) 0.032(8) 0.000(6) 0.004(6) 0.025(6) N5 0.095(11) 0.056(8) 0.016(8) -0.007(6) -0.015(7) 0.024(8) N6 0.058(9) 0.049(8) 0.038(9) -0.011(6) 0.010(7) -0.001(6) N7 0.061(9) 0.037(7) 0.042(9) 0.005(6) -0.001(7) -0.005(6) N8 0.054(8) 0.076(9) 0.014(7) -0.008(6) -0.006(6) -0.007(7) N9 0.108(12) 0.032(7) 0.027(8) 0.002(5) 0.005(8) 0.004(7) N10 0.060(9) 0.057(9) 0.032(9) 0.000(7) -0.008(7) 0.000(7) C1 0.061(10) 0.066(11) 0.026(9) -0.003(7) -0.012(8) -0.006(8) C2 0.105(15) 0.044(10) 0.045(12) -0.007(7) 0.002(10) 0.008(9) C3 0.136(18) 0.044(10) 0.052(13) -0.008(9) -0.014(12) 0.011(10) C4 0.093(13) 0.055(10) 0.041(11) -0.005(9) -0.004(10) 0.016(9) C5 0.064(11) 0.038(8) 0.044(11) -0.007(7) 0.007(9) 0.014(7) C6 0.086(12) 0.048(9) 0.009(8) -0.008(6) -0.012(8) 0.026(8) C7 0.060(11) 0.064(11) 0.040(11) 0.010(8) 0.007(8) 0.006(8) C8 0.052(11) 0.072(12) 0.062(13) -0.002(10) 0.026(9) -0.016(9) C9 0.067(11) 0.042(9) 0.057(13) 0.000(8) 0.004(10) -0.006(8) C10 0.19(2) 0.050(11) 0.044(13) -0.006(9) -0.007(14) -0.024(12) C11 0.20(3) 0.077(15) 0.038(14) -0.012(11) -0.034(16) -0.005(16) C12 0.13(2) 0.13(2) 0.037(13) -0.034(13) -0.012(13) -0.028(17) C13 0.136(19) 0.091(15) 0.052(14) -0.004(12) -0.050(13) 0.001(13) C14 0.110(16) 0.060(12) 0.057(14) -0.010(9) -0.043(12) -0.005(11) C15 0.082(12) 0.044(9) 0.025(9) 0.000(7) -0.002(8) -0.011(8) C16 0.073(12) 0.057(10) 0.050(12) -0.002(8) 0.000(10) -0.002(9) C17 0.053(9) 0.030(7) 0.043(9) -0.009(7) 0.007(8) -0.005(7) C18 0.052(10) 0.051(9) 0.045(11) -0.008(8) -0.018(8) 0.010(8) C19 0.074(12) 0.087(13) 0.040(12) -0.002(9) 0.006(10) 0.007(10) C20 0.080(13) 0.134(19) 0.037(13) 0.008(13) -0.006(10) -0.017(12) C21 0.108(18) 0.13(2) 0.034(13) -0.012(13) 0.012(12) -0.019(16) C22 0.113(19) 0.081(15) 0.11(2) -0.041(15) 0.003(15) -0.016(13) C23 0.119(17) 0.070(13) 0.081(17) -0.021(12) -0.052(14) 0.020(11) C24 0.083(12) 0.040(9) 0.038(10) -0.009(7) 0.013(10) -0.002(8) C25 0.093(13) 0.038(9) 0.047(11) 0.002(7) 0.039(10) -0.004(8) C26 0.094(14) 0.063(11) 0.049(12) -0.007(9) -0.007(10) 0.019(10) C27 0.107(14) 0.050(10) 0.029(10) -0.001(7) 0.008(10) 0.028(9) C28 0.062(11) 0.054(10) 0.035(10) 0.011(7) 0.006(8) 0.003(8) C29 0.082(12) 0.050(10) 0.030(10) 0.018(7) 0.012(9) -0.008(9) C30 0.072(12) 0.039(9) 0.065(13) -0.011(8) 0.000(10) -0.016(8) C31 0.049(9) 0.050(9) 0.048(11) 0.003(8) 0.017(8) -0.002(7) C32 0.040(9) 0.068(11) 0.033(10) -0.008(7) 0.009(7) -0.007(8) C33 0.096(14) 0.074(12) 0.021(10) -0.008(8) -0.016(9) -0.004(10) C34 0.097(16) 0.120(18) 0.050(14) -0.037(13) 0.014(12) 0.017(13) C35 0.063(13) 0.18(3) 0.049(16) 0.019(17) 0.017(11) -0.016(15) C36 0.098(16) 0.125(19) 0.051(14) 0.005(13) 0.030(12) 0.011(14) C37 0.098(16) 0.096(15) 0.066(16) 0.014(12) 0.007(12) -0.025(12) C38 0.034(9) 0.082(12) 0.020(9) -0.005(7) 0.012(7) 0.010(8) C39 0.078(12) 0.040(9) 0.050(11) -0.009(7) 0.023(9) -0.023(8) C40 0.106(15) 0.051(10) 0.018(9) 0.009(7) -0.016(9) -0.002(10) C41 0.062(11) 0.059(10) 0.041(11) 0.004(8) -0.002(9) 0.011(8) C42 0.082(13) 0.060(11) 0.047(12) -0.004(9) 0.012(10) 0.012(10) C43 0.104(10) 0.088(9) 0.061(10) 0.011(8) 0.021(8) 0.021(8) C44 0.082(14) 0.114(16) 0.030(11) 0.020(11) 0.022(10) -0.008(12) C45 0.125(18) 0.088(14) 0.066(16) -0.016(12) 0.058(14) 0.020(13) C46 0.090(13) 0.042(9) 0.060(13) -0.003(8) 0.015(10) 0.009(9) _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 N3 1.845(15) 2 ? Cu1 N3 1.845(15) . ? Cu1 N2 2.659(13) 2 ? Cu1 N2 2.659(13) . ? Cu1 Cu2 2.996(4) 2 ? Cu1 Cu2 2.996(4) . ? Cu2 N2 1.860(13) . ? Cu2 N8 1.883(12) . ? Cu2 N1 2.606(12) . ? Cu2 Cu3 2.854(4) . ? Cu2 Cu2 3.019(4) 2 ? Cu2 Cu3 3.528(3) 2 ? Cu3 N7 1.825(13) 2 ? Cu3 N4 1.881(12) . ? Cu3 N6 2.572(12) 2 ? Cu3 Cu3 2.588(4) 2 ? Cu3 N1 2.687(12) . ? Cu3 Cu4 2.848(3) 2 ? Cu3 Cu4 3.495(3) . ? Cu3 Cu2 3.528(3) 2 ? Cu4 N5 1.839(12) . ? Cu4 N9 1.910(13) . ? Cu4 Cu3 2.848(3) 2 ? Cu4 Cu5 2.884(4) . ? Cu4 Cu4 2.930(4) 2 ? Cu5 N10 1.859(14) . ? Cu5 N10 1.859(14) 2 ? Cu5 N9 2.646(13) . ? Cu5 N9 2.646(13) 2 ? Cu5 Cu4 2.884(4) 2 ? N1 C5 1.393(18) . ? N1 C1 1.397(17) . ? N2 C6 1.369(17) . ? N2 N3 1.400(17) . ? N3 C8 1.33(2) . ? N4 C15 1.344(18) . ? N4 N5 1.382(16) . ? N5 C17 1.380(18) . ? N6 C24 1.324(18) . ? N6 C28 1.343(17) . ? N6 Cu3 2.572(12) 2 ? N7 C29 1.367(18) . ? N7 N8 1.381(16) . ? N7 Cu3 1.825(13) 2 ? N8 C31 1.354(17) . ? N9 C38 1.333(19) . ? N9 N10 1.353(17) . ? N10 C40 1.34(2) . ? C1 C2 1.35(2) . ? C1 C6 1.443(19) . ? C2 C3 1.43(2) . ? C2 H2 0.9300 . ? C3 C4 1.38(2) . ? C3 H3 0.9300 . ? C4 C5 1.374(18) . ? C4 H4 0.9300 . ? C5 C15 1.458(19) . ? C6 C7 1.40(2) . ? C7 C8 1.41(2) . ? C7 H7 0.9300 . ? C8 C9 1.50(2) . ? C9 C14 1.35(2) . ? C9 C10 1.38(2) . ? C10 C11 1.39(2) . ? C10 H10 0.9300 . ? C11 C12 1.39(3) . ? C11 H11 0.9300 . ? C12 C13 1.36(3) . ? C12 H12 0.9300 . ? C13 C14 1.37(2) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C15 C16 1.43(2) . ? C16 C17 1.373(19) . ? C16 H16 0.9300 . ? C17 C18 1.51(2) . ? C18 C23 1.35(2) . ? C18 C19 1.38(2) . ? C19 C20 1.39(3) . ? C19 H19 0.9300 . ? C20 C21 1.36(3) . ? C20 H20 0.9300 . ? C21 C22 1.38(3) . ? C21 H21 0.9300 . ? C22 C23 1.43(3) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C24 C25 1.371(18) . ? C24 C29 1.45(2) . ? C25 C26 1.40(2) . ? C25 H25 0.9300 . ? C26 C27 1.39(2) . ? C26 H26 0.9300 . ? C27 C28 1.445(19) . ? C27 H27 0.9300 . ? C28 C38 1.48(2) . ? C29 C30 1.38(2) . ? C30 C31 1.386(19) . ? C30 H30 0.9300 . ? C31 C32 1.48(2) . ? C32 C33 1.360(19) . ? C32 C37 1.41(2) . ? C33 C34 1.41(2) . ? C33 H33 0.9300 . ? C34 C35 1.37(3) . ? C34 H34 0.9300 . ? C35 C36 1.37(3) . ? C35 H35 0.9300 . ? C36 C37 1.34(3) . ? C36 H36 0.9300 . ? C37 H37 0.9300 . ? C38 C39 1.357(19) . ? C39 C40 1.393(19) . ? C39 H39 0.9300 . ? C40 C41 1.50(2) . ? C41 C46 1.37(2) . ? C41 C42 1.37(2) . ? C42 C43 1.36(2) . ? C42 H42 0.9300 . ? C43 C44 1.36(2) . ? C43 H43 0.9300 . ? C44 C45 1.36(2) . ? C44 H44 0.9300 . ? C45 C46 1.43(2) . ? C45 H45 0.9300 . ? C46 H46 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Cu1 N3 165.8(9) 2 . ? N3 Cu1 N2 29.8(5) 2 2 ? N3 Cu1 N2 136.8(6) . 2 ? N3 Cu1 N2 136.8(6) 2 . ? N3 Cu1 N2 29.8(5) . . ? N2 Cu1 N2 111.6(6) 2 . ? N3 Cu1 Cu2 67.5(4) 2 2 ? N3 Cu1 Cu2 99.7(4) . 2 ? N2 Cu1 Cu2 37.8(3) 2 2 ? N2 Cu1 Cu2 79.6(3) . 2 ? N3 Cu1 Cu2 99.7(4) 2 . ? N3 Cu1 Cu2 67.5(4) . . ? N2 Cu1 Cu2 79.6(3) 2 . ? N2 Cu1 Cu2 37.8(3) . . ? Cu2 Cu1 Cu2 60.49(10) 2 . ? N2 Cu2 N8 160.4(5) . . ? N2 Cu2 N1 70.9(5) . . ? N8 Cu2 N1 126.4(5) . . ? N2 Cu2 Cu3 103.2(4) . . ? N8 Cu2 Cu3 94.8(4) . . ? N1 Cu2 Cu3 58.8(3) . . ? N2 Cu2 Cu1 61.2(4) . . ? N8 Cu2 Cu1 101.3(4) . . ? N1 Cu2 Cu1 132.1(3) . . ? Cu3 Cu2 Cu1 128.44(9) . . ? N2 Cu2 Cu2 93.0(4) . 2 ? N8 Cu2 Cu2 84.4(4) . 2 ? N1 Cu2 Cu2 123.0(3) . 2 ? Cu3 Cu2 Cu2 73.78(7) . 2 ? Cu1 Cu2 Cu2 59.76(5) . 2 ? N2 Cu2 Cu3 134.4(4) . 2 ? N8 Cu2 Cu3 56.2(4) . 2 ? N1 Cu2 Cu3 103.3(3) . 2 ? Cu3 Cu2 Cu3 46.38(8) . 2 ? Cu1 Cu2 Cu3 107.42(8) . 2 ? Cu2 Cu2 Cu3 50.96(6) 2 2 ? N7 Cu3 N4 168.2(5) 2 . ? N7 Cu3 N6 74.5(5) 2 2 ? N4 Cu3 N6 98.8(5) . 2 ? N7 Cu3 Cu3 96.5(4) 2 2 ? N4 Cu3 Cu3 94.9(4) . 2 ? N6 Cu3 Cu3 138.6(3) 2 2 ? N7 Cu3 N1 96.8(5) 2 . ? N4 Cu3 N1 72.9(5) . . ? N6 Cu3 N1 88.0(4) 2 . ? Cu3 Cu3 N1 133.4(3) 2 . ? N7 Cu3 Cu4 96.5(4) 2 2 ? N4 Cu3 Cu4 88.6(4) . 2 ? N6 Cu3 Cu4 61.7(3) 2 2 ? Cu3 Cu3 Cu4 79.85(6) 2 2 ? N1 Cu3 Cu4 142.0(3) . 2 ? N7 Cu3 Cu2 86.2(4) 2 . ? N4 Cu3 Cu2 92.6(4) . . ? N6 Cu3 Cu2 137.0(3) 2 . ? Cu3 Cu3 Cu2 80.66(6) 2 . ? N1 Cu3 Cu2 56.0(3) . . ? Cu4 Cu3 Cu2 160.50(9) 2 . ? N7 Cu3 Cu4 137.8(4) 2 . ? N4 Cu3 Cu4 53.2(4) . . ? N6 Cu3 Cu4 107.4(3) 2 . ? Cu3 Cu3 Cu4 53.34(6) 2 . ? N1 Cu3 Cu4 125.2(3) . . ? Cu4 Cu3 Cu4 53.86(8) 2 . ? Cu2 Cu3 Cu4 112.54(8) . . ? N7 Cu3 Cu2 52.7(4) 2 2 ? N4 Cu3 Cu2 134.7(4) . 2 ? N6 Cu3 Cu2 126.5(3) 2 2 ? Cu3 Cu3 Cu2 52.96(6) 2 2 ? N1 Cu3 Cu2 104.7(3) . 2 ? Cu4 Cu3 Cu2 111.75(9) 2 2 ? Cu2 Cu3 Cu2 55.25(9) . 2 ? Cu4 Cu3 Cu2 106.30(8) . 2 ? N5 Cu4 N9 163.2(6) . . ? N5 Cu4 Cu3 95.4(4) . 2 ? N9 Cu4 Cu3 100.6(4) . 2 ? N5 Cu4 Cu5 102.7(4) . . ? N9 Cu4 Cu5 63.2(4) . . ? Cu3 Cu4 Cu5 128.70(9) 2 . ? N5 Cu4 Cu4 86.7(5) . 2 ? N9 Cu4 Cu4 92.9(4) . 2 ? Cu3 Cu4 Cu4 74.42(6) 2 2 ? Cu5 Cu4 Cu4 59.47(5) . 2 ? N5 Cu4 Cu3 57.3(4) . . ? N9 Cu4 Cu3 133.5(4) . . ? Cu3 Cu4 Cu3 46.80(8) 2 . ? Cu5 Cu4 Cu3 107.82(8) . . ? Cu4 Cu4 Cu3 51.72(6) 2 . ? N10 Cu5 N10 165.0(9) . 2 ? N10 Cu5 N9 28.7(5) . . ? N10 Cu5 N9 137.4(5) 2 . ? N10 Cu5 N9 137.4(6) . 2 ? N10 Cu5 N9 28.7(5) 2 2 ? N9 Cu5 N9 114.6(6) . 2 ? N10 Cu5 Cu4 97.8(4) . 2 ? N10 Cu5 Cu4 68.8(4) 2 2 ? N9 Cu5 Cu4 80.5(3) . 2 ? N9 Cu5 Cu4 40.1(3) 2 2 ? N10 Cu5 Cu4 68.8(4) . . ? N10 Cu5 Cu4 97.8(4) 2 . ? N9 Cu5 Cu4 40.1(3) . . ? N9 Cu5 Cu4 80.5(3) 2 . ? Cu4 Cu5 Cu4 61.06(11) 2 . ? C5 N1 C1 115.9(12) . . ? C5 N1 Cu2 135.5(9) . . ? C1 N1 Cu2 106.2(9) . . ? C5 N1 Cu3 94.2(8) . . ? C1 N1 Cu3 132.7(10) . . ? Cu2 N1 Cu3 65.2(3) . . ? C6 N2 N3 108.5(13) . . ? C6 N2 Cu2 129.2(11) . . ? N3 N2 Cu2 121.6(11) . . ? C6 N2 Cu1 149.4(10) . . ? N3 N2 Cu1 40.9(8) . . ? Cu2 N2 Cu1 81.0(4) . . ? C8 N3 N2 107.0(14) . . ? C8 N3 Cu1 143.7(13) . . ? N2 N3 Cu1 109.3(11) . . ? C15 N4 N5 108.2(12) . . ? C15 N4 Cu3 120.7(11) . . ? N5 N4 Cu3 127.9(9) . . ? C17 N5 N4 105.9(11) . . ? C17 N5 Cu4 133.0(10) . . ? N4 N5 Cu4 120.6(10) . . ? C24 N6 C28 121.1(13) . . ? C24 N6 Cu3 97.3(9) . 2 ? C28 N6 Cu3 128.8(10) . 2 ? C29 N7 N8 106.1(12) . . ? C29 N7 Cu3 120.1(11) . 2 ? N8 N7 Cu3 131.9(10) . 2 ? C31 N8 N7 109.3(12) . . ? C31 N8 Cu2 130.2(11) . . ? N7 N8 Cu2 119.0(9) . . ? C38 N9 N10 109.7(13) . . ? C38 N9 Cu4 132.0(11) . . ? N10 N9 Cu4 118.0(10) . . ? C38 N9 Cu5 150.3(11) . . ? N10 N9 Cu5 41.4(7) . . ? Cu4 N9 Cu5 76.7(4) . . ? C40 N10 N9 105.6(13) . . ? C40 N10 Cu5 143.7(12) . . ? N9 N10 Cu5 109.9(10) . . ? C2 C1 N1 124.1(14) . . ? C2 C1 C6 123.8(14) . . ? N1 C1 C6 111.9(13) . . ? C1 C2 C3 117.9(15) . . ? C1 C2 H2 121.1 . . ? C3 C2 H2 121.1 . . ? C4 C3 C2 118.8(15) . . ? C4 C3 H3 120.6 . . ? C2 C3 H3 120.6 . . ? C5 C4 C3 120.9(17) . . ? C5 C4 H4 119.6 . . ? C3 C4 H4 119.6 . . ? C4 C5 N1 121.8(14) . . ? C4 C5 C15 123.9(15) . . ? N1 C5 C15 114.0(12) . . ? N2 C6 C7 108.7(13) . . ? N2 C6 C1 120.3(13) . . ? C7 C6 C1 130.9(13) . . ? C6 C7 C8 104.6(15) . . ? C6 C7 H7 127.7 . . ? C8 C7 H7 127.7 . . ? N3 C8 C7 111.1(17) . . ? N3 C8 C9 121.8(16) . . ? C7 C8 C9 127.0(16) . . ? C14 C9 C10 115.8(18) . . ? C14 C9 C8 122.3(16) . . ? C10 C9 C8 121.9(16) . . ? C9 C10 C11 122(2) . . ? C9 C10 H10 118.8 . . ? C11 C10 H10 118.8 . . ? C12 C11 C10 117(2) . . ? C12 C11 H11 121.5 . . ? C10 C11 H11 121.5 . . ? C13 C12 C11 122(2) . . ? C13 C12 H12 119.1 . . ? C11 C12 H12 119.1 . . ? C12 C13 C14 117(2) . . ? C12 C13 H13 121.5 . . ? C14 C13 H13 121.5 . . ? C9 C14 C13 125.2(19) . . ? C9 C14 H14 117.4 . . ? C13 C14 H14 117.4 . . ? N4 C15 C16 111.1(13) . . ? N4 C15 C5 121.9(14) . . ? C16 C15 C5 126.5(14) . . ? C17 C16 C15 102.3(14) . . ? C17 C16 H16 128.9 . . ? C15 C16 H16 128.9 . . ? C16 C17 N5 112.5(14) . . ? C16 C17 C18 127.2(14) . . ? N5 C17 C18 120.2(12) . . ? C23 C18 C19 120.8(17) . . ? C23 C18 C17 120.3(15) . . ? C19 C18 C17 118.8(14) . . ? C18 C19 C20 120.1(18) . . ? C18 C19 H19 119.9 . . ? C20 C19 H19 119.9 . . ? C21 C20 C19 121(2) . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 119.5 . . ? C20 C21 C22 118(2) . . ? C20 C21 H21 120.8 . . ? C22 C21 H21 120.8 . . ? C21 C22 C23 122(2) . . ? C21 C22 H22 119.2 . . ? C23 C22 H22 119.2 . . ? C18 C23 C22 118.0(19) . . ? C18 C23 H23 121.0 . . ? C22 C23 H23 121.0 . . ? N6 C24 C25 121.5(14) . . ? N6 C24 C29 116.1(13) . . ? C25 C24 C29 122.3(15) . . ? C24 C25 C26 120.9(15) . . ? C24 C25 H25 119.6 . . ? C26 C25 H25 119.6 . . ? C27 C26 C25 117.9(15) . . ? C27 C26 H26 121.1 . . ? C25 C26 H26 121.1 . . ? C26 C27 C28 118.3(14) . . ? C26 C27 H27 120.8 . . ? C28 C27 H27 120.8 . . ? N6 C28 C27 120.2(13) . . ? N6 C28 C38 118.0(13) . . ? C27 C28 C38 121.6(14) . . ? N7 C29 C30 110.1(14) . . ? N7 C29 C24 119.5(14) . . ? C30 C29 C24 130.4(14) . . ? C29 C30 C31 105.8(13) . . ? C29 C30 H30 127.1 . . ? C31 C30 H30 127.1 . . ? N8 C31 C30 108.7(14) . . ? N8 C31 C32 120.4(13) . . ? C30 C31 C32 130.9(14) . . ? C33 C32 C37 117.4(16) . . ? C33 C32 C31 123.1(15) . . ? C37 C32 C31 119.5(15) . . ? C32 C33 C34 119.8(18) . . ? C32 C33 H33 120.1 . . ? C34 C33 H33 120.1 . . ? C35 C34 C33 119(2) . . ? C35 C34 H34 120.3 . . ? C33 C34 H34 120.3 . . ? C36 C35 C34 122(2) . . ? C36 C35 H35 119.0 . . ? C34 C35 H35 119.0 . . ? C37 C36 C35 117(2) . . ? C37 C36 H36 121.5 . . ? C35 C36 H36 121.5 . . ? C36 C37 C32 124(2) . . ? C36 C37 H37 117.8 . . ? C32 C37 H37 117.8 . . ? N9 C38 C39 110.1(14) . . ? N9 C38 C28 118.0(13) . . ? C39 C38 C28 131.7(15) . . ? C38 C39 C40 103.7(15) . . ? C38 C39 H39 128.1 . . ? C40 C39 H39 128.1 . . ? N10 C40 C39 110.9(15) . . ? N10 C40 C41 121.5(14) . . ? C39 C40 C41 127.5(16) . . ? C46 C41 C42 119.2(16) . . ? C46 C41 C40 118.4(15) . . ? C42 C41 C40 122.2(15) . . ? C43 C42 C41 121.2(17) . . ? C43 C42 H42 119.4 . . ? C41 C42 H42 119.4 . . ? C44 C43 C42 119.7(18) . . ? C44 C43 H43 120.2 . . ? C42 C43 H43 120.2 . . ? C45 C44 C43 121.7(17) . . ? C45 C44 H44 119.2 . . ? C43 C44 H44 119.2 . . ? C44 C45 C46 117.9(16) . . ? C44 C45 H45 121.1 . . ? C46 C45 H45 121.1 . . ? C41 C46 C45 119.9(16) . . ? C41 C46 H46 120.0 . . ? C45 C46 H46 120.0 . . ? 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 N3 Cu1 Cu2 N2 170.0(6) 2 . . . ? N3 Cu1 Cu2 N2 -3.5(7) . . . . ? N2 Cu1 Cu2 N2 148.0(4) 2 . . . ? Cu2 Cu1 Cu2 N2 113.0(5) 2 . . . ? N3 Cu1 Cu2 N8 -19.5(6) 2 . . . ? N3 Cu1 Cu2 N8 167.0(6) . . . . ? N2 Cu1 Cu2 N8 -41.6(5) 2 . . . ? N2 Cu1 Cu2 N8 170.4(6) . . . . ? Cu2 Cu1 Cu2 N8 -76.6(4) 2 . . . ? N3 Cu1 Cu2 N1 165.8(6) 2 . . . ? N3 Cu1 Cu2 N1 -7.6(6) . . . . ? N2 Cu1 Cu2 N1 143.8(5) 2 . . . ? N2 Cu1 Cu2 N1 -4.2(6) . . . . ? Cu2 Cu1 Cu2 N1 108.8(4) 2 . . . ? N3 Cu1 Cu2 Cu3 86.0(4) 2 . . . ? N3 Cu1 Cu2 Cu3 -87.5(5) . . . . ? N2 Cu1 Cu2 Cu3 63.9(3) 2 . . . ? N2 Cu1 Cu2 Cu3 -84.1(5) . . . . ? Cu2 Cu1 Cu2 Cu3 28.90(6) 2 . . . ? N3 Cu1 Cu2 Cu2 57.1(4) 2 . . 2 ? N3 Cu1 Cu2 Cu2 -116.4(5) . . . 2 ? N2 Cu1 Cu2 Cu2 35.0(3) 2 . . 2 ? N2 Cu1 Cu2 Cu2 -113.0(5) . . . 2 ? N3 Cu1 Cu2 Cu3 38.3(4) 2 . . 2 ? N3 Cu1 Cu2 Cu3 -135.2(5) . . . 2 ? N2 Cu1 Cu2 Cu3 16.3(3) 2 . . 2 ? N2 Cu1 Cu2 Cu3 -131.7(5) . . . 2 ? Cu2 Cu1 Cu2 Cu3 -18.72(4) 2 . . 2 ? N2 Cu2 Cu3 N7 -43.2(6) . . . 2 ? N8 Cu2 Cu3 N7 128.9(5) . . . 2 ? N1 Cu2 Cu3 N7 -100.9(5) . . . 2 ? Cu1 Cu2 Cu3 N7 20.4(4) . . . 2 ? Cu2 Cu2 Cu3 N7 46.2(4) 2 . . 2 ? Cu3 Cu2 Cu3 N7 97.2(4) 2 . . 2 ? N2 Cu2 Cu3 N4 125.0(6) . . . . ? N8 Cu2 Cu3 N4 -62.9(5) . . . . ? N1 Cu2 Cu3 N4 67.3(5) . . . . ? Cu1 Cu2 Cu3 N4 -171.4(4) . . . . ? Cu2 Cu2 Cu3 N4 -145.6(4) 2 . . . ? Cu3 Cu2 Cu3 N4 -94.6(4) 2 . . . ? N2 Cu2 Cu3 N6 19.2(6) . . . 2 ? N8 Cu2 Cu3 N6 -168.7(5) . . . 2 ? N1 Cu2 Cu3 N6 -38.5(5) . . . 2 ? Cu1 Cu2 Cu3 N6 82.8(4) . . . 2 ? Cu2 Cu2 Cu3 N6 108.6(4) 2 . . 2 ? Cu3 Cu2 Cu3 N6 159.6(4) 2 . . 2 ? N2 Cu2 Cu3 Cu3 -140.4(4) . . . 2 ? N8 Cu2 Cu3 Cu3 31.7(4) . . . 2 ? N1 Cu2 Cu3 Cu3 161.9(3) . . . 2 ? Cu1 Cu2 Cu3 Cu3 -76.81(11) . . . 2 ? Cu2 Cu2 Cu3 Cu3 -51.03(10) 2 . . 2 ? N2 Cu2 Cu3 N1 57.7(5) . . . . ? N8 Cu2 Cu3 N1 -130.2(5) . . . . ? Cu1 Cu2 Cu3 N1 121.3(3) . . . . ? Cu2 Cu2 Cu3 N1 147.0(3) 2 . . . ? Cu3 Cu2 Cu3 N1 -161.9(3) 2 . . . ? N2 Cu2 Cu3 Cu4 -141.9(5) . . . 2 ? N8 Cu2 Cu3 Cu4 30.2(5) . . . 2 ? N1 Cu2 Cu3 Cu4 160.4(4) . . . 2 ? Cu1 Cu2 Cu3 Cu4 -78.3(3) . . . 2 ? Cu2 Cu2 Cu3 Cu4 -52.5(3) 2 . . 2 ? Cu3 Cu2 Cu3 Cu4 -1.5(3) 2 . . 2 ? N2 Cu2 Cu3 Cu4 176.0(4) . . . . ? N8 Cu2 Cu3 Cu4 -12.0(4) . . . . ? N1 Cu2 Cu3 Cu4 118.3(3) . . . . ? Cu1 Cu2 Cu3 Cu4 -120.48(10) . . . . ? Cu2 Cu2 Cu3 Cu4 -94.70(10) 2 . . . ? Cu3 Cu2 Cu3 Cu4 -43.67(7) 2 . . . ? N2 Cu2 Cu3 Cu2 -89.3(4) . . . 2 ? N8 Cu2 Cu3 Cu2 82.7(4) . . . 2 ? N1 Cu2 Cu3 Cu2 -147.0(3) . . . 2 ? Cu1 Cu2 Cu3 Cu2 -25.78(6) . . . 2 ? Cu3 Cu2 Cu3 Cu2 51.03(10) 2 . . 2 ? N7 Cu3 Cu4 N5 168.3(8) 2 . . . ? N4 Cu3 Cu4 N5 -5.6(7) . . . . ? N6 Cu3 Cu4 N5 82.4(6) 2 . . . ? Cu3 Cu3 Cu4 N5 -139.3(5) 2 . . . ? N1 Cu3 Cu4 N5 -17.8(6) . . . . ? Cu4 Cu3 Cu4 N5 114.9(5) 2 . . . ? Cu2 Cu3 Cu4 N5 -81.2(5) . . . . ? Cu2 Cu3 Cu4 N5 -139.7(5) 2 . . . ? N7 Cu3 Cu4 N9 4.8(8) 2 . . . ? N4 Cu3 Cu4 N9 -169.2(7) . . . . ? N6 Cu3 Cu4 N9 -81.1(6) 2 . . . ? Cu3 Cu3 Cu4 N9 57.1(5) 2 . . . ? N1 Cu3 Cu4 N9 178.7(6) . . . . ? Cu4 Cu3 Cu4 N9 -48.6(5) 2 . . . ? Cu2 Cu3 Cu4 N9 115.3(5) . . . . ? Cu2 Cu3 Cu4 N9 56.7(5) 2 . . . ? N7 Cu3 Cu4 Cu3 -52.4(6) 2 . . 2 ? N4 Cu3 Cu4 Cu3 133.7(5) . . . 2 ? N6 Cu3 Cu4 Cu3 -138.3(3) 2 . . 2 ? N1 Cu3 Cu4 Cu3 121.5(3) . . . 2 ? Cu4 Cu3 Cu4 Cu3 -105.76(13) 2 . . 2 ? Cu2 Cu3 Cu4 Cu3 58.13(8) . . . 2 ? Cu2 Cu3 Cu4 Cu3 -0.43(7) 2 . . 2 ? N7 Cu3 Cu4 Cu5 74.4(6) 2 . . . ? N4 Cu3 Cu4 Cu5 -99.5(5) . . . . ? N6 Cu3 Cu4 Cu5 -11.5(3) 2 . . . ? Cu3 Cu3 Cu4 Cu5 126.80(10) 2 . . . ? N1 Cu3 Cu4 Cu5 -111.7(3) . . . . ? Cu4 Cu3 Cu4 Cu5 21.04(5) 2 . . . ? Cu2 Cu3 Cu4 Cu5 -175.07(8) . . . . ? Cu2 Cu3 Cu4 Cu5 126.37(8) 2 . . . ? N7 Cu3 Cu4 Cu4 53.4(6) 2 . . 2 ? N4 Cu3 Cu4 Cu4 -120.5(5) . . . 2 ? N6 Cu3 Cu4 Cu4 -32.5(3) 2 . . 2 ? Cu3 Cu3 Cu4 Cu4 105.76(13) 2 . . 2 ? N1 Cu3 Cu4 Cu4 -132.7(3) . . . 2 ? Cu2 Cu3 Cu4 Cu4 163.90(11) . . . 2 ? Cu2 Cu3 Cu4 Cu4 105.34(9) 2 . . 2 ? N5 Cu4 Cu5 N10 169.2(6) . . . . ? N9 Cu4 Cu5 N10 -1.1(6) . . . . ? Cu3 Cu4 Cu5 N10 -83.0(4) 2 . . . ? Cu4 Cu4 Cu5 N10 -112.3(4) 2 . . . ? Cu3 Cu4 Cu5 N10 -131.4(4) . . . . ? N5 Cu4 Cu5 N10 -17.9(6) . . . 2 ? N9 Cu4 Cu5 N10 171.8(6) . . . 2 ? Cu3 Cu4 Cu5 N10 89.9(4) 2 . . 2 ? Cu4 Cu4 Cu5 N10 60.5(4) 2 . . 2 ? Cu3 Cu4 Cu5 N10 41.4(4) . . . 2 ? N5 Cu4 Cu5 N9 170.3(6) . . . . ? Cu3 Cu4 Cu5 N9 -81.9(5) 2 . . . ? Cu4 Cu4 Cu5 N9 -111.3(5) 2 . . . ? Cu3 Cu4 Cu5 N9 -130.3(5) . . . . ? N5 Cu4 Cu5 N9 -40.9(5) . . . 2 ? N9 Cu4 Cu5 N9 148.8(4) . . . 2 ? Cu3 Cu4 Cu5 N9 66.8(3) 2 . . 2 ? Cu4 Cu4 Cu5 N9 37.5(3) 2 . . 2 ? Cu3 Cu4 Cu5 N9 18.4(3) . . . 2 ? N5 Cu4 Cu5 Cu4 -78.4(4) . . . 2 ? N9 Cu4 Cu5 Cu4 111.3(5) . . . 2 ? Cu3 Cu4 Cu5 Cu4 29.32(6) 2 . . 2 ? Cu3 Cu4 Cu5 Cu4 -19.10(4) . . . 2 ? N2 Cu2 N1 C5 171.3(14) . . . . ? N8 Cu2 N1 C5 1.7(16) . . . . ? Cu3 Cu2 N1 C5 -69.3(13) . . . . ? Cu1 Cu2 N1 C5 175.1(11) . . . . ? Cu2 Cu2 N1 C5 -107.8(13) 2 . . . ? Cu3 Cu2 N1 C5 -55.9(14) 2 . . . ? N2 Cu2 N1 C1 10.7(10) . . . . ? N8 Cu2 N1 C1 -158.9(9) . . . . ? Cu3 Cu2 N1 C1 130.1(10) . . . . ? Cu1 Cu2 N1 C1 14.5(11) . . . . ? Cu2 Cu2 N1 C1 91.6(9) 2 . . . ? Cu3 Cu2 N1 C1 143.5(9) 2 . . . ? N2 Cu2 N1 Cu3 -119.5(5) . . . . ? N8 Cu2 N1 Cu3 71.0(6) . . . . ? Cu1 Cu2 N1 Cu3 -115.6(3) . . . . ? Cu2 Cu2 N1 Cu3 -38.5(3) 2 . . . ? Cu3 Cu2 N1 Cu3 13.3(2) 2 . . . ? N7 Cu3 N1 C5 -140.4(9) 2 . . . ? N4 Cu3 N1 C5 33.5(8) . . . . ? N6 Cu3 N1 C5 -66.3(8) 2 . . . ? Cu3 Cu3 N1 C5 114.0(8) 2 . . . ? Cu4 Cu3 N1 C5 -30.7(10) 2 . . . ? Cu2 Cu3 N1 C5 138.9(9) . . . . ? Cu4 Cu3 N1 C5 43.7(9) . . . . ? Cu2 Cu3 N1 C5 166.4(8) 2 . . . ? N7 Cu3 N1 C1 -8.8(13) 2 . . . ? N4 Cu3 N1 C1 165.2(14) . . . . ? N6 Cu3 N1 C1 65.4(13) 2 . . . ? Cu3 Cu3 N1 C1 -114.4(12) 2 . . . ? Cu4 Cu3 N1 C1 101.0(13) 2 . . . ? Cu2 Cu3 N1 C1 -89.5(13) . . . . ? Cu4 Cu3 N1 C1 175.4(11) . . . . ? Cu2 Cu3 N1 C1 -62.0(12) 2 . . . ? N7 Cu3 N1 Cu2 80.7(5) 2 . . . ? N4 Cu3 N1 Cu2 -105.3(5) . . . . ? N6 Cu3 N1 Cu2 154.9(3) 2 . . . ? Cu3 Cu3 N1 Cu2 -24.9(4) 2 . . . ? Cu4 Cu3 N1 Cu2 -169.5(2) 2 . . . ? Cu4 Cu3 N1 Cu2 -95.1(3) . . . . ? Cu2 Cu3 N1 Cu2 27.5(3) 2 . . . ? N8 Cu2 N2 C6 145.1(15) . . . . ? N1 Cu2 N2 C6 -9.1(13) . . . . ? Cu3 Cu2 N2 C6 -59.0(14) . . . . ? Cu1 Cu2 N2 C6 174.1(16) . . . . ? Cu2 Cu2 N2 C6 -133.1(14) 2 . . . ? Cu3 Cu2 N2 C6 -99.3(14) 2 . . . ? N8 Cu2 N2 N3 -24(2) . . . . ? N1 Cu2 N2 N3 -178.3(12) . . . . ? Cu3 Cu2 N2 N3 131.8(10) . . . . ? Cu1 Cu2 N2 N3 5.0(9) . . . . ? Cu2 Cu2 N2 N3 57.8(11) 2 . . . ? Cu3 Cu2 N2 N3 91.5(11) 2 . . . ? N8 Cu2 N2 Cu1 -29.0(18) . . . . ? N1 Cu2 N2 Cu1 176.7(5) . . . . ? Cu3 Cu2 N2 Cu1 126.85(19) . . . . ? Cu2 Cu2 N2 Cu1 52.8(2) 2 . . . ? Cu3 Cu2 N2 Cu1 86.5(4) 2 . . . ? N3 Cu1 N2 C6 174(2) 2 . . . ? N3 Cu1 N2 C6 2.5(19) . . . . ? N2 Cu1 N2 C6 155(2) 2 . . . ? Cu2 Cu1 N2 C6 134(2) 2 . . . ? Cu2 Cu1 N2 C6 -171(2) . . . . ? N3 Cu1 N2 N3 172.0(6) 2 . . . ? N2 Cu1 N2 N3 152.4(11) 2 . . . ? Cu2 Cu1 N2 N3 131.9(10) 2 . . . ? Cu2 Cu1 N2 N3 -173.5(12) . . . . ? N3 Cu1 N2 Cu2 -14.5(9) 2 . . . ? N3 Cu1 N2 Cu2 173.5(12) . . . . ? N2 Cu1 N2 Cu2 -34.1(2) 2 . . . ? Cu2 Cu1 N2 Cu2 -54.6(4) 2 . . . ? C6 N2 N3 C8 2.5(17) . . . . ? Cu2 N2 N3 C8 173.6(10) . . . . ? Cu1 N2 N3 C8 -178.8(17) . . . . ? C6 N2 N3 Cu1 -178.7(10) . . . . ? Cu2 N2 N3 Cu1 -7.5(14) . . . . ? N3 Cu1 N3 C8 155(2) 2 . . . ? N2 Cu1 N3 C8 139.1(17) 2 . . . ? N2 Cu1 N3 C8 178(3) . . . . ? Cu2 Cu1 N3 C8 130.2(19) 2 . . . ? Cu2 Cu1 N3 C8 -178(2) . . . . ? N3 Cu1 N3 N2 -22.7(9) 2 . . . ? N2 Cu1 N3 N2 -39.0(15) 2 . . . ? Cu2 Cu1 N3 N2 -47.9(10) 2 . . . ? Cu2 Cu1 N3 N2 4.3(8) . . . . ? N7 Cu3 N4 C15 6(4) 2 . . . ? N6 Cu3 N4 C15 60.1(12) 2 . . . ? Cu3 Cu3 N4 C15 -159.1(11) 2 . . . ? N1 Cu3 N4 C15 -25.1(10) . . . . ? Cu4 Cu3 N4 C15 121.2(11) 2 . . . ? Cu2 Cu3 N4 C15 -78.3(11) . . . . ? Cu4 Cu3 N4 C15 165.3(13) . . . . ? Cu2 Cu3 N4 C15 -119.0(10) 2 . . . ? N7 Cu3 N4 N5 -152(3) 2 . . . ? N6 Cu3 N4 N5 -97.2(12) 2 . . . ? Cu3 Cu3 N4 N5 43.6(12) 2 . . . ? N1 Cu3 N4 N5 177.6(13) . . . . ? Cu4 Cu3 N4 N5 -36.1(12) 2 . . . ? Cu2 Cu3 N4 N5 124.4(12) . . . . ? Cu4 Cu3 N4 N5 8.0(10) . . . . ? Cu2 Cu3 N4 N5 83.7(13) 2 . . . ? C15 N4 N5 C17 -1.3(16) . . . . ? Cu3 N4 N5 C17 158.3(11) . . . . ? C15 N4 N5 Cu4 -173.8(10) . . . . ? Cu3 N4 N5 Cu4 -14.2(17) . . . . ? N9 Cu4 N5 C17 -28(3) . . . . ? Cu3 Cu4 N5 C17 168.5(14) 2 . . . ? Cu5 Cu4 N5 C17 -59.8(15) . . . . ? Cu4 Cu4 N5 C17 -117.5(15) 2 . . . ? Cu3 Cu4 N5 C17 -163.0(17) . . . . ? N9 Cu4 N5 N4 141.7(18) . . . . ? Cu3 Cu4 N5 N4 -21.4(11) 2 . . . ? Cu5 Cu4 N5 N4 110.3(11) . . . . ? Cu4 Cu4 N5 N4 52.6(11) 2 . . . ? Cu3 Cu4 N5 N4 7.1(9) . . . . ? C29 N7 N8 C31 -1.9(16) . . . . ? Cu3 N7 N8 C31 161.8(11) 2 . . . ? C29 N7 N8 Cu2 -169.4(10) . . . . ? Cu3 N7 N8 Cu2 -5.7(17) 2 . . . ? N2 Cu2 N8 C31 -33(2) . . . . ? N1 Cu2 N8 C31 116.7(13) . . . . ? Cu3 Cu2 N8 C31 170.9(13) . . . . ? Cu1 Cu2 N8 C31 -58.4(13) . . . . ? Cu2 Cu2 N8 C31 -116.0(13) 2 . . . ? Cu3 Cu2 N8 C31 -161.9(15) 2 . . . ? N2 Cu2 N8 N7 131.8(16) . . . . ? N1 Cu2 N8 N7 -78.8(11) . . . . ? Cu3 Cu2 N8 N7 -24.6(10) . . . . ? Cu1 Cu2 N8 N7 106.1(10) . . . . ? Cu2 Cu2 N8 N7 48.5(10) 2 . . . ? Cu3 Cu2 N8 N7 2.6(8) 2 . . . ? N5 Cu4 N9 C38 154.6(19) . . . . ? Cu3 Cu4 N9 C38 -42.5(16) 2 . . . ? Cu5 Cu4 N9 C38 -170.7(17) . . . . ? Cu4 Cu4 N9 C38 -117.2(15) 2 . . . ? Cu3 Cu4 N9 C38 -81.1(16) . . . . ? N5 Cu4 N9 N10 -33(3) . . . . ? Cu3 Cu4 N9 N10 129.7(11) 2 . . . ? Cu5 Cu4 N9 N10 1.6(9) . . . . ? Cu4 Cu4 N9 N10 55.1(11) 2 . . . ? Cu3 Cu4 N9 N10 91.2(11) . . . . ? N5 Cu4 N9 Cu5 -35(2) . . . . ? Cu3 Cu4 N9 Cu5 128.17(19) 2 . . . ? Cu4 Cu4 N9 Cu5 53.5(2) 2 . . . ? Cu3 Cu4 N9 Cu5 89.6(4) . . . . ? N10 Cu5 N9 C38 -16.1(19) . . . . ? N10 Cu5 N9 C38 154(2) 2 . . . ? N9 Cu5 N9 C38 132(2) 2 . . . ? Cu4 Cu5 N9 C38 110(2) 2 . . . ? Cu4 Cu5 N9 C38 166(2) . . . . ? N10 Cu5 N9 N10 170.0(7) 2 . . . ? N9 Cu5 N9 N10 147.9(11) 2 . . . ? Cu4 Cu5 N9 N10 126.3(10) 2 . . . ? Cu4 Cu5 N9 N10 -177.9(13) . . . . ? N10 Cu5 N9 Cu4 177.9(13) . . . . ? N10 Cu5 N9 Cu4 -12.1(9) 2 . . . ? N9 Cu5 N9 Cu4 -34.2(2) 2 . . . ? Cu4 Cu5 N9 Cu4 -55.8(3) 2 . . . ? C38 N9 N10 C40 -0.9(17) . . . . ? Cu4 N9 N10 C40 -174.9(11) . . . . ? Cu5 N9 N10 C40 -172.5(16) . . . . ? C38 N9 N10 Cu5 171.6(10) . . . . ? Cu4 N9 N10 Cu5 -2.3(14) . . . . ? N10 Cu5 N10 C40 140.9(19) 2 . . . ? N9 Cu5 N10 C40 168(3) . . . . ? N9 Cu5 N10 C40 122.3(18) 2 . . . ? Cu4 Cu5 N10 C40 114.4(19) 2 . . . ? Cu4 Cu5 N10 C40 169(2) . . . . ? N10 Cu5 N10 N9 -26.8(9) 2 . . . ? N9 Cu5 N10 N9 -45.5(15) 2 . . . ? Cu4 Cu5 N10 N9 -53.3(10) 2 . . . ? Cu4 Cu5 N10 N9 1.5(9) . . . . ? C5 N1 C1 C2 9(2) . . . . ? Cu2 N1 C1 C2 173.9(14) . . . . ? Cu3 N1 C1 C2 -115.1(16) . . . . ? C5 N1 C1 C6 -175.6(13) . . . . ? Cu2 N1 C1 C6 -10.6(15) . . . . ? Cu3 N1 C1 C6 60.3(18) . . . . ? N1 C1 C2 C3 -9(3) . . . . ? C6 C1 C2 C3 176.0(16) . . . . ? C1 C2 C3 C4 5(3) . . . . ? C2 C3 C4 C5 -1(3) . . . . ? C3 C4 C5 N1 1(3) . . . . ? C3 C4 C5 C15 173.8(16) . . . . ? C1 N1 C5 C4 -4(2) . . . . ? Cu2 N1 C5 C4 -163.7(11) . . . . ? Cu3 N1 C5 C4 137.9(14) . . . . ? C1 N1 C5 C15 -178.1(13) . . . . ? Cu2 N1 C5 C15 23(2) . . . . ? Cu3 N1 C5 C15 -35.7(13) . . . . ? N3 N2 C6 C7 -2.6(18) . . . . ? Cu2 N2 C6 C7 -172.9(11) . . . . ? Cu1 N2 C6 C7 -4(3) . . . . ? N3 N2 C6 C1 176.5(14) . . . . ? Cu2 N2 C6 C1 6(2) . . . . ? Cu1 N2 C6 C1 174.8(14) . . . . ? C2 C1 C6 N2 -178.5(16) . . . . ? N1 C1 C6 N2 6(2) . . . . ? C2 C1 C6 C7 0(3) . . . . ? N1 C1 C6 C7 -175.1(16) . . . . ? N2 C6 C7 C8 1.7(18) . . . . ? C1 C6 C7 C8 -177.3(17) . . . . ? N2 N3 C8 C7 -1.4(18) . . . . ? Cu1 N3 C8 C7 -179.6(15) . . . . ? N2 N3 C8 C9 174.7(13) . . . . ? Cu1 N3 C8 C9 -3(3) . . . . ? C6 C7 C8 N3 -0.1(19) . . . . ? C6 C7 C8 C9 -176.1(15) . . . . ? N3 C8 C9 C14 -17(3) . . . . ? C7 C8 C9 C14 158.3(18) . . . . ? N3 C8 C9 C10 161.6(17) . . . . ? C7 C8 C9 C10 -23(3) . . . . ? C14 C9 C10 C11 5(3) . . . . ? C8 C9 C10 C11 -174(2) . . . . ? C9 C10 C11 C12 -8(4) . . . . ? C10 C11 C12 C13 10(4) . . . . ? C11 C12 C13 C14 -9(4) . . . . ? C10 C9 C14 C13 -5(3) . . . . ? C8 C9 C14 C13 174.3(19) . . . . ? C12 C13 C14 C9 7(4) . . . . ? N5 N4 C15 C16 2.9(17) . . . . ? Cu3 N4 C15 C16 -158.4(11) . . . . ? N5 N4 C15 C5 174.9(13) . . . . ? Cu3 N4 C15 C5 13.6(19) . . . . ? C4 C5 C15 N4 -147.4(16) . . . . ? N1 C5 C15 N4 26(2) . . . . ? C4 C5 C15 C16 23(3) . . . . ? N1 C5 C15 C16 -163.2(14) . . . . ? N4 C15 C16 C17 -3.3(17) . . . . ? C5 C15 C16 C17 -174.8(14) . . . . ? C15 C16 C17 N5 2.5(18) . . . . ? C15 C16 C17 C18 178.2(14) . . . . ? N4 N5 C17 C16 -0.9(18) . . . . ? Cu4 N5 C17 C16 170.3(12) . . . . ? N4 N5 C17 C18 -177.0(12) . . . . ? Cu4 N5 C17 C18 -6(2) . . . . ? C16 C17 C18 C23 154.4(18) . . . . ? N5 C17 C18 C23 -30(2) . . . . ? C16 C17 C18 C19 -24(2) . . . . ? N5 C17 C18 C19 151.3(15) . . . . ? C23 C18 C19 C20 2(3) . . . . ? C17 C18 C19 C20 -179.2(14) . . . . ? C18 C19 C20 C21 -2(3) . . . . ? C19 C20 C21 C22 1(3) . . . . ? C20 C21 C22 C23 0(3) . . . . ? C19 C18 C23 C22 -1(3) . . . . ? C17 C18 C23 C22 -179.6(17) . . . . ? C21 C22 C23 C18 0(3) . . . . ? C28 N6 C24 C25 2(2) . . . . ? Cu3 N6 C24 C25 146.7(15) 2 . . . ? C28 N6 C24 C29 -175.0(14) . . . . ? Cu3 N6 C24 C29 -30.5(15) 2 . . . ? N6 C24 C25 C26 -1(3) . . . . ? C29 C24 C25 C26 176.2(16) . . . . ? C24 C25 C26 C27 -1(3) . . . . ? C25 C26 C27 C28 2(2) . . . . ? C24 N6 C28 C27 -1(2) . . . . ? Cu3 N6 C28 C27 -133.6(13) 2 . . . ? C24 N6 C28 C38 -176.0(14) . . . . ? Cu3 N6 C28 C38 51.7(18) 2 . . . ? C26 C27 C28 N6 -1(2) . . . . ? C26 C27 C28 C38 173.5(15) . . . . ? N8 N7 C29 C30 1.7(17) . . . . ? Cu3 N7 C29 C30 -164.3(11) 2 . . . ? N8 N7 C29 C24 -177.8(14) . . . . ? Cu3 N7 C29 C24 16(2) 2 . . . ? N6 C24 C29 N7 19(2) . . . . ? C25 C24 C29 N7 -158.4(16) . . . . ? N6 C24 C29 C30 -160.6(17) . . . . ? C25 C24 C29 C30 22(3) . . . . ? N7 C29 C30 C31 -0.9(19) . . . . ? C24 C29 C30 C31 178.6(16) . . . . ? N7 N8 C31 C30 1.4(17) . . . . ? Cu2 N8 C31 C30 167.1(11) . . . . ? N7 N8 C31 C32 -176.1(13) . . . . ? Cu2 N8 C31 C32 -10(2) . . . . ? C29 C30 C31 N8 -0.3(19) . . . . ? C29 C30 C31 C32 176.8(16) . . . . ? N8 C31 C32 C33 -28(2) . . . . ? C30 C31 C32 C33 155.0(17) . . . . ? N8 C31 C32 C37 153.7(15) . . . . ? C30 C31 C32 C37 -23(3) . . . . ? C37 C32 C33 C34 -2(2) . . . . ? C31 C32 C33 C34 179.4(16) . . . . ? C32 C33 C34 C35 2(3) . . . . ? C33 C34 C35 C36 -2(3) . . . . ? C34 C35 C36 C37 2(3) . . . . ? C35 C36 C37 C32 -2(3) . . . . ? C33 C32 C37 C36 3(3) . . . . ? C31 C32 C37 C36 -178.9(19) . . . . ? N10 N9 C38 C39 0.9(19) . . . . ? Cu4 N9 C38 C39 173.7(12) . . . . ? Cu5 N9 C38 C39 12(3) . . . . ? N10 N9 C38 C28 176.0(12) . . . . ? Cu4 N9 C38 C28 -11(2) . . . . ? Cu5 N9 C38 C28 -172.8(15) . . . . ? N6 C28 C38 N9 18(2) . . . . ? C27 C28 C38 N9 -156.8(15) . . . . ? N6 C28 C38 C39 -168.3(16) . . . . ? C27 C28 C38 C39 17(3) . . . . ? N9 C38 C39 C40 -0.5(19) . . . . ? C28 C38 C39 C40 -174.7(16) . . . . ? N9 N10 C40 C39 0.6(18) . . . . ? Cu5 N10 C40 C39 -167.5(14) . . . . ? N9 N10 C40 C41 176.8(14) . . . . ? Cu5 N10 C40 C41 9(3) . . . . ? C38 C39 C40 N10 -0.1(19) . . . . ? C38 C39 C40 C41 -176.0(15) . . . . ? N10 C40 C41 C46 -171.3(16) . . . . ? C39 C40 C41 C46 4(3) . . . . ? N10 C40 C41 C42 14(2) . . . . ? C39 C40 C41 C42 -170.8(17) . . . . ? C46 C41 C42 C43 2(3) . . . . ? C40 C41 C42 C43 176.9(18) . . . . ? C41 C42 C43 C44 3(3) . . . . ? C42 C43 C44 C45 -7(3) . . . . ? C43 C44 C45 C46 6(3) . . . . ? C42 C41 C46 C45 -3(3) . . . . ? C40 C41 C46 C45 -178.0(16) . . . . ? C44 C45 C46 C41 -1(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.10 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.852 _refine_diff_density_min -1.378 _refine_diff_density_rms 0.147 #===END