# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'Shao-Hua Yan' 'Xiang-Jun Zheng' 'Li-Cun Li' 'Da-Qiang Yuan' ; Lin-Pei Jin ; _publ_contact_author_name 'Xiangjun Zheng' _publ_contact_author_email xjzheng@bnu.edu.cn data_Compound1 _database_code_depnum_ccdc_archive 'CCDC 785512' #TrackingRef '785512.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C55 H39 Cu4 N9 O8), 2(C7 H3 N O4), 22(H2 O), 0.5(H4 O2)' _chemical_formula_sum 'C124 H130 Cu8 N20 O47' _chemical_formula_weight 3160.80 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_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.1865(5) _cell_length_b 13.2457(5) _cell_length_c 18.9036(7) _cell_angle_alpha 96.814(3) _cell_angle_beta 103.403(2) _cell_angle_gamma 93.479(2) _cell_volume 3175.9(2) _cell_formula_units_Z 1 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 6153 _cell_measurement_theta_min 2.236 _cell_measurement_theta_max 27.0535 _exptl_crystal_description rod-like _exptl_crystal_colour blue-green _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.653 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1622 _exptl_absorpt_coefficient_mu 1.413 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8055 _exptl_absorpt_correction_T_max 0.8601 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 19639 _diffrn_reflns_av_R_equivalents 0.0228 _diffrn_reflns_av_sigmaI/netI 0.0448 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 26.00 _reflns_number_total 12366 _reflns_number_gt 9617 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0494P)^2^+1.4677P] 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 12366 _refine_ls_number_parameters 910 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0569 _refine_ls_R_factor_gt 0.0389 _refine_ls_wR_factor_ref 0.1029 _refine_ls_wR_factor_gt 0.0936 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _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 0.65235(3) 0.63438(3) 0.170930(18) 0.02672(9) Uani 1 1 d . . . Cu2 Cu 0.76528(3) 0.57098(3) 0.307629(18) 0.02746(10) Uani 1 1 d . . . Cu3 Cu 0.73076(3) 0.87141(3) 0.131382(17) 0.02382(9) Uani 1 1 d . . . Cu4 Cu 0.83524(3) 0.85091(3) 0.277326(18) 0.02657(9) Uani 1 1 d . . . O1 O 0.78801(17) 0.59271(17) 0.21353(11) 0.0382(5) Uani 1 1 d . . . H1A H 0.8418 0.6233 0.2052 0.046 Uiso 1 1 d R . . O2 O 0.62509(16) 0.59905(16) 0.26130(10) 0.0320(5) Uani 1 1 d . . . H2A H 0.5700 0.5607 0.2589 0.038 Uiso 1 1 d R . . O3 O 0.87195(15) 0.85615(14) 0.18397(10) 0.0269(4) Uani 1 1 d . . . H3A H 0.8994 0.8009 0.1757 0.032 Uiso 1 1 d R . . O4 O 0.69459(15) 0.80793(14) 0.21313(10) 0.0266(4) Uani 1 1 d . . . H4A H 0.6436 0.8327 0.2273 0.032 Uiso 1 1 d R . . O5 O 0.8211(2) 1.02021(15) 0.29237(11) 0.0443(6) Uani 1 1 d . . . O6 O 0.74421(19) 1.03256(15) 0.17577(11) 0.0393(5) Uani 1 1 d . . . O7 O 0.5988(3) 1.0780(3) 0.3045(2) 0.0946(12) Uani 1 1 d . . . O8 O 0.6488(3) 1.1837(3) 0.4076(2) 0.1095(14) Uani 1 1 d . . . O9 O 1.0639(2) 0.6810(2) 0.08752(15) 0.0619(7) Uani 1 1 d . . . O10 O 0.96646(19) 0.68014(18) 0.16971(14) 0.0509(6) Uani 1 1 d . . . O11 O 1.2045(2) 0.6999(2) 0.24585(15) 0.0626(7) Uani 1 1 d . . . O12 O 1.3080(3) 0.5883(3) 0.29445(18) 0.0856(10) Uani 1 1 d . . . O13 O 1.5138(2) 0.8867(2) 0.26974(15) 0.0638(7) Uani 1 1 d . . . H13A H 1.5411 0.9437 0.2944 0.077 Uiso 1 1 d R . . H13B H 1.4659 0.8698 0.2906 0.077 Uiso 1 1 d R . . O14 O 0.9976(2) 1.0158(2) 0.16023(14) 0.0610(7) Uani 1 1 d . . . H14A H 0.9591 0.9723 0.1742 0.073 Uiso 1 1 d R . . H14B H 1.0336 1.0477 0.2008 0.073 Uiso 1 1 d R . . O15 O 1.2921(2) 0.8865(3) 0.22136(18) 0.0845(10) Uani 1 1 d . . . H15A H 1.3283 0.8591 0.1938 0.101 Uiso 1 1 d R . . H15B H 1.2578 0.8382 0.2340 0.101 Uiso 1 1 d R . . O16 O 1.1291(2) 0.8832(2) 0.09660(16) 0.0661(8) Uani 1 1 d . . . H16A H 1.1019 0.8219 0.0886 0.079 Uiso 1 1 d R . . H16B H 1.1155 0.9094 0.1362 0.079 Uiso 1 1 d R . . O17 O 1.4463(4) 0.7527(5) 0.3735(3) 0.179(2) Uani 1 1 d . . . H17A H 1.4043 0.7034 0.3481 0.214 Uiso 1 1 d R . . H17B H 1.5095 0.7393 0.3777 0.214 Uiso 1 1 d R . . O18 O 1.4534(2) 0.4583(2) 0.26834(15) 0.0674(8) Uani 1 1 d . . . H18A H 1.4056 0.4904 0.2817 0.081 Uiso 1 1 d R . . H18B H 1.4535 0.4054 0.2898 0.081 Uiso 1 1 d R . . O19 O 0.8679(2) 0.1404(2) 0.05644(17) 0.0727(8) Uani 1 1 d . . . H19A H 0.8948 0.1026 0.0879 0.087 Uiso 1 1 d R . . H19B H 0.8715 0.1069 0.0160 0.087 Uiso 1 1 d R . . O20 O 1.1089(3) 0.1671(2) 0.27054(17) 0.0851(10) Uani 1 1 d . . . H20B H 1.1117 0.2135 0.2434 0.102 Uiso 1 1 d R . . H20A H 1.1606 0.1792 0.3077 0.102 Uiso 1 1 d R . . O21 O 1.3117(4) 1.0975(4) 0.3117(3) 0.160(2) Uani 1 1 d . . . H21A H 1.2962 1.0734 0.2664 0.192 Uiso 1 1 d R . . H21B H 1.2770 1.0606 0.3333 0.192 Uiso 1 1 d R . . O22 O 0.4345(4) 1.2998(4) 0.3497(3) 0.148(2) Uani 1 1 d . . . H22A H 0.3992 1.2677 0.3736 0.177 Uiso 1 1 d R . . H22B H 0.4794 1.2613 0.3386 0.177 Uiso 1 1 d R . . O23 O 0.5916(8) 1.3200(6) 0.4850(5) 0.136(4) Uani 0.50 1 d P . . H23A H 0.5503 1.3180 0.5133 0.163 Uiso 0.50 1 d PR . . H23B H 0.6315 1.3752 0.4988 0.163 Uiso 0.50 1 d PR . . O24 O 0.4662(7) 1.0517(8) 0.4274(5) 0.162(4) Uani 0.60 1 d P . . H24A H 0.4649 1.0255 0.3839 0.194 Uiso 0.60 1 d PR . . H24B H 0.4037 1.0476 0.4324 0.194 Uiso 0.60 1 d PR . . O25 O 0.5472(10) 1.1131(11) 0.5030(8) 0.158(6) Uani 0.40 1 d P . . H25A H 0.5994 1.1447 0.4935 0.189 Uiso 0.40 1 d PR . . H25B H 0.5528 1.1258 0.5490 0.189 Uiso 0.40 1 d PR . . N1 N 0.7380(2) 0.57460(18) 0.40860(13) 0.0304(6) Uani 1 1 d . . . N2 N 0.9163(2) 0.59748(18) 0.36780(13) 0.0284(5) Uani 1 1 d . . . N3 N 0.8039(2) 0.83657(19) 0.37536(13) 0.0312(6) Uani 1 1 d . . . N4 N 0.9843(2) 0.86019(18) 0.33841(13) 0.0304(6) Uani 1 1 d . . . N5 N 0.50178(19) 0.64493(18) 0.11945(13) 0.0274(5) Uani 1 1 d . . . N6 N 0.66859(19) 0.62913(18) 0.06573(13) 0.0284(5) Uani 1 1 d . . . N7 N 0.58364(18) 0.87648(17) 0.07113(12) 0.0236(5) Uani 1 1 d . . . N8 N 0.76236(19) 0.86732(18) 0.03123(12) 0.0275(5) Uani 1 1 d . . . N9 N 0.7626(2) 1.39280(17) 0.28797(13) 0.0300(6) Uani 1 1 d . . . N10 N 1.0995(3) 0.3440(3) 0.1887(2) 0.0726(11) Uani 1 1 d . . . C1 C 0.6464(3) 0.5654(3) 0.42696(18) 0.0440(8) Uani 1 1 d . . . H1 H 0.5850 0.5529 0.3900 0.053 Uiso 1 1 calc R . . C2 C 0.6405(3) 0.5739(3) 0.4998(2) 0.0548(10) Uani 1 1 d . . . H2 H 0.5756 0.5670 0.5110 0.066 Uiso 1 1 calc R . . C3 C 0.7285(3) 0.5920(3) 0.55457(19) 0.0523(10) Uani 1 1 d . . . H3 H 0.7241 0.5976 0.6033 0.063 Uiso 1 1 calc R . . C4 C 0.8272(3) 0.6026(2) 0.53773(16) 0.0373(8) Uani 1 1 d . . . C5 C 0.9242(3) 0.6249(3) 0.59083(17) 0.0438(9) Uani 1 1 d . . . H5 H 0.9252 0.6308 0.6405 0.053 Uiso 1 1 calc R . . C6 C 1.0151(3) 0.6375(2) 0.57002(17) 0.0411(8) Uani 1 1 d . . . H6 H 1.0775 0.6529 0.6058 0.049 Uiso 1 1 calc R . . C7 C 1.0174(3) 0.6278(2) 0.49408(16) 0.0328(7) Uani 1 1 d . . . C8 C 1.1087(3) 0.6410(2) 0.46897(18) 0.0391(8) Uani 1 1 d . . . H8 H 1.1733 0.6563 0.5023 0.047 Uiso 1 1 calc R . . C9 C 1.1022(3) 0.6314(3) 0.39558(19) 0.0413(8) Uani 1 1 d . . . H9 H 1.1626 0.6385 0.3784 0.050 Uiso 1 1 calc R . . C10 C 1.0038(3) 0.6107(2) 0.34596(17) 0.0354(7) Uani 1 1 d . . . H10 H 1.0000 0.6061 0.2959 0.042 Uiso 1 1 calc R . . C11 C 0.9222(2) 0.6055(2) 0.44086(15) 0.0287(6) Uani 1 1 d . . . C12 C 0.8265(2) 0.5927(2) 0.46294(16) 0.0297(7) Uani 1 1 d . . . C13 C 0.7126(3) 0.8247(3) 0.39204(18) 0.0418(8) Uani 1 1 d . . . H13 H 0.6523 0.8118 0.3541 0.050 Uiso 1 1 calc R . . C14 C 0.7027(3) 0.8306(3) 0.46475(19) 0.0483(9) Uani 1 1 d . . . H14 H 0.6369 0.8226 0.4745 0.058 Uiso 1 1 calc R . . C15 C 0.7902(3) 0.8481(3) 0.52079(19) 0.0472(9) Uani 1 1 d . . . H15 H 0.7844 0.8522 0.5691 0.057 Uiso 1 1 calc R . . C16 C 0.8896(3) 0.8600(2) 0.50564(16) 0.0384(8) Uani 1 1 d . . . C17 C 0.9862(3) 0.8801(2) 0.55962(17) 0.0454(9) Uani 1 1 d . . . H17 H 0.9856 0.8857 0.6090 0.055 Uiso 1 1 calc R . . C18 C 1.0785(3) 0.8912(2) 0.54098(18) 0.0447(9) Uani 1 1 d . . . H18 H 1.1403 0.9039 0.5776 0.054 Uiso 1 1 calc R . . C19 C 1.0825(3) 0.8838(2) 0.46564(17) 0.0369(8) Uani 1 1 d . . . C20 C 1.1757(3) 0.8939(3) 0.4416(2) 0.0480(9) Uani 1 1 d . . . H20 H 1.2400 0.9060 0.4755 0.058 Uiso 1 1 calc R . . C21 C 1.1709(3) 0.8857(3) 0.3685(2) 0.0486(9) Uani 1 1 d . . . H21 H 1.2322 0.8911 0.3523 0.058 Uiso 1 1 calc R . . C22 C 1.0739(3) 0.8694(3) 0.31758(19) 0.0417(8) Uani 1 1 d . . . H22 H 1.0719 0.8648 0.2678 0.050 Uiso 1 1 calc R . . C23 C 0.9895(3) 0.8657(2) 0.41113(15) 0.0307(7) Uani 1 1 d . . . C24 C 0.8914(3) 0.8534(2) 0.43107(16) 0.0308(7) Uani 1 1 d . . . C25 C 0.7539(3) 0.6220(2) 0.03980(18) 0.0361(7) Uani 1 1 d . . . H25 H 0.8186 0.6249 0.0731 0.043 Uiso 1 1 calc R . . C26 C 0.7507(3) 0.6105(3) -0.03466(18) 0.0430(8) Uani 1 1 d . . . H26 H 0.8123 0.6055 -0.0503 0.052 Uiso 1 1 calc R . . C27 C 0.6576(3) 0.6065(2) -0.08467(18) 0.0416(8) Uani 1 1 d . . . H27 H 0.6551 0.5993 -0.1346 0.050 Uiso 1 1 calc R . . C28 C 0.5646(3) 0.6132(2) -0.06029(16) 0.0335(7) Uani 1 1 d . . . C29 C 0.4623(3) 0.6100(2) -0.10725(17) 0.0424(9) Uani 1 1 d . . . H29 H 0.4542 0.6023 -0.1579 0.051 Uiso 1 1 calc R . . C30 C 0.3775(3) 0.6180(2) -0.07954(18) 0.0431(9) Uani 1 1 d . . . H30 H 0.3117 0.6145 -0.1115 0.052 Uiso 1 1 calc R . . C31 C 0.3861(2) 0.6318(2) -0.00192(17) 0.0340(7) Uani 1 1 d . . . C32 C 0.3020(3) 0.6461(2) 0.0310(2) 0.0418(8) Uani 1 1 d . . . H32 H 0.2347 0.6462 0.0018 0.050 Uiso 1 1 calc R . . C33 C 0.3189(3) 0.6598(2) 0.1055(2) 0.0413(8) Uani 1 1 d . . . H33 H 0.2635 0.6706 0.1274 0.050 Uiso 1 1 calc R . . C34 C 0.4199(3) 0.6577(2) 0.14863(17) 0.0346(7) Uani 1 1 d . . . H34 H 0.4303 0.6653 0.1994 0.041 Uiso 1 1 calc R . . C35 C 0.4848(2) 0.6334(2) 0.04533(15) 0.0271(6) Uani 1 1 d . . . C36 C 0.5755(2) 0.6252(2) 0.01644(15) 0.0274(6) Uani 1 1 d . . . C37 C 0.8536(3) 0.8618(3) 0.01314(18) 0.0376(7) Uani 1 1 d . . . H37 H 0.9139 0.8601 0.0499 0.045 Uiso 1 1 calc R . . C38 C 0.8618(3) 0.8587(3) -0.05936(18) 0.0432(8) Uani 1 1 d . . . H38 H 0.9269 0.8557 -0.0703 0.052 Uiso 1 1 calc R . . C39 C 0.7743(3) 0.8600(3) -0.11399(18) 0.0424(8) Uani 1 1 d . . . H39 H 0.7794 0.8581 -0.1624 0.051 Uiso 1 1 calc R . . C40 C 0.6762(3) 0.8640(2) -0.09711(16) 0.0310(7) Uani 1 1 d . . . C41 C 0.5803(3) 0.8646(3) -0.14991(16) 0.0391(8) Uani 1 1 d . . . H41 H 0.5805 0.8620 -0.1992 0.047 Uiso 1 1 calc R . . C42 C 0.4880(3) 0.8688(2) -0.12977(16) 0.0370(7) Uani 1 1 d . . . H42 H 0.4261 0.8687 -0.1655 0.044 Uiso 1 1 calc R . . C43 C 0.4848(2) 0.8733(2) -0.05458(15) 0.0281(6) Uani 1 1 d . . . C44 C 0.3924(2) 0.8803(2) -0.02933(18) 0.0333(7) Uani 1 1 d . . . H44 H 0.3281 0.8807 -0.0624 0.040 Uiso 1 1 calc R . . C45 C 0.3986(2) 0.8863(2) 0.04349(17) 0.0330(7) Uani 1 1 d . . . H45 H 0.3382 0.8917 0.0606 0.040 Uiso 1 1 calc R . . C46 C 0.4952(2) 0.8843(2) 0.09324(16) 0.0301(7) Uani 1 1 d . . . H46 H 0.4976 0.8887 0.1431 0.036 Uiso 1 1 calc R . . C47 C 0.5779(2) 0.8723(2) -0.00173(15) 0.0235(6) Uani 1 1 d . . . C48 C 0.6753(2) 0.8679(2) -0.02323(14) 0.0254(6) Uani 1 1 d . . . C49 C 0.7796(2) 1.0672(2) 0.24208(16) 0.0302(7) Uani 1 1 d . . . C50 C 0.7729(2) 1.1809(2) 0.26089(15) 0.0274(6) Uani 1 1 d . . . C51 C 0.8284(3) 1.2495(2) 0.22989(16) 0.0330(7) Uani 1 1 d . . . H51 H 0.8702 1.2255 0.1993 0.040 Uiso 1 1 calc R . . C52 C 0.8212(3) 1.3527(2) 0.24482(16) 0.0331(7) Uani 1 1 d . . . H52 H 0.8591 1.3970 0.2237 0.040 Uiso 1 1 calc R . . C53 C 0.7104(2) 1.3270(2) 0.31851(16) 0.0322(7) Uani 1 1 d . . . H53 H 0.6695 1.3535 0.3490 0.039 Uiso 1 1 calc R . . C54 C 0.7134(2) 1.2214(2) 0.30756(16) 0.0293(6) Uani 1 1 d . . . C55 C 0.6471(3) 1.1547(3) 0.3428(2) 0.0495(9) Uani 1 1 d . . . C56 C 1.0315(3) 0.6448(3) 0.13637(19) 0.0423(8) Uani 1 1 d . . . C57 C 1.0631(3) 0.5411(3) 0.15417(19) 0.0411(8) Uani 1 1 d . . . C58 C 0.9994(3) 0.4552(3) 0.1151(2) 0.0568(10) Uani 1 1 d . . . H58 H 0.9433 0.4627 0.0765 0.068 Uiso 1 1 calc R . . C59 C 1.0185(4) 0.3606(3) 0.1329(3) 0.0705(14) Uani 1 1 d . . . H59 H 0.9744 0.3048 0.1060 0.085 Uiso 1 1 calc R . . C60 C 1.1622(3) 0.4260(3) 0.2231(2) 0.0569(10) Uani 1 1 d . . . H60 H 1.2196 0.4158 0.2599 0.068 Uiso 1 1 calc R . . C61 C 1.1496(3) 0.5260(3) 0.20902(19) 0.0430(8) Uani 1 1 d . . . C62 C 1.2264(3) 0.6118(3) 0.2531(2) 0.0482(9) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0247(2) 0.0320(2) 0.02263(18) 0.00703(14) 0.00249(15) 0.00218(15) Cu2 0.0287(2) 0.0306(2) 0.02203(18) 0.00525(14) 0.00292(15) 0.00421(15) Cu3 0.02389(19) 0.02721(18) 0.01914(17) 0.00439(13) 0.00169(14) 0.00390(14) Cu4 0.0273(2) 0.03092(19) 0.01990(17) 0.00639(13) 0.00054(15) 0.00433(15) O1 0.0290(12) 0.0590(15) 0.0306(11) 0.0203(10) 0.0066(10) 0.0106(11) O2 0.0282(12) 0.0398(12) 0.0286(11) 0.0112(9) 0.0052(9) 0.0018(9) O3 0.0261(11) 0.0301(11) 0.0245(10) 0.0069(8) 0.0035(9) 0.0073(8) O4 0.0245(11) 0.0310(11) 0.0241(10) 0.0064(8) 0.0039(9) 0.0032(8) O5 0.0687(17) 0.0267(11) 0.0287(11) 0.0021(9) -0.0074(11) 0.0124(11) O6 0.0542(15) 0.0239(11) 0.0294(11) -0.0007(9) -0.0102(10) 0.0091(10) O7 0.088(3) 0.067(2) 0.128(3) 0.022(2) 0.031(2) -0.0326(19) O8 0.117(3) 0.153(4) 0.074(2) 0.034(2) 0.051(2) -0.018(3) O9 0.0665(19) 0.0616(18) 0.0649(18) 0.0194(14) 0.0248(16) 0.0077(14) O10 0.0413(15) 0.0480(15) 0.0670(17) 0.0084(12) 0.0178(13) 0.0133(12) O11 0.0557(18) 0.0551(17) 0.0711(19) -0.0010(14) 0.0090(15) 0.0023(14) O12 0.063(2) 0.095(3) 0.085(2) 0.0099(19) -0.0128(18) 0.0232(18) O13 0.0667(19) 0.0566(17) 0.0626(17) 0.0007(13) 0.0094(15) 0.0025(14) O14 0.0667(19) 0.0576(17) 0.0590(17) 0.0086(13) 0.0219(15) -0.0185(14) O15 0.063(2) 0.095(3) 0.092(2) 0.0020(19) 0.0210(19) -0.0059(18) O16 0.071(2) 0.0582(17) 0.0717(19) 0.0142(14) 0.0197(17) 0.0006(15) O17 0.106(4) 0.243(7) 0.146(4) 0.009(4) -0.026(3) -0.049(4) O18 0.0555(18) 0.081(2) 0.0681(19) 0.0132(15) 0.0195(15) -0.0018(15) O19 0.062(2) 0.087(2) 0.0705(19) 0.0074(16) 0.0202(17) 0.0081(17) O20 0.114(3) 0.073(2) 0.070(2) 0.0044(16) 0.031(2) -0.008(2) O21 0.167(5) 0.209(6) 0.121(4) 0.038(4) 0.069(4) -0.008(4) O22 0.192(5) 0.138(4) 0.176(4) 0.079(3) 0.128(4) 0.074(4) O23 0.179(10) 0.083(6) 0.178(9) 0.020(5) 0.096(8) 0.046(6) O24 0.131(7) 0.236(11) 0.159(8) 0.070(8) 0.099(7) -0.004(7) O25 0.115(10) 0.214(15) 0.190(14) 0.102(12) 0.090(11) 0.016(10) N1 0.0321(15) 0.0299(13) 0.0272(13) 0.0029(10) 0.0039(11) 0.0007(11) N2 0.0314(14) 0.0269(13) 0.0263(12) 0.0050(10) 0.0041(11) 0.0048(11) N3 0.0360(15) 0.0318(14) 0.0243(12) 0.0064(10) 0.0016(11) 0.0069(11) N4 0.0332(15) 0.0303(13) 0.0256(12) 0.0080(10) 0.0002(11) 0.0042(11) N5 0.0267(13) 0.0257(12) 0.0291(13) 0.0055(10) 0.0048(11) 0.0010(10) N6 0.0283(14) 0.0283(13) 0.0268(12) 0.0039(10) 0.0031(11) 0.0014(11) N7 0.0252(13) 0.0225(12) 0.0225(12) 0.0047(9) 0.0039(10) 0.0027(10) N8 0.0252(13) 0.0316(13) 0.0247(12) 0.0046(10) 0.0038(11) 0.0033(10) N9 0.0339(15) 0.0238(12) 0.0290(13) 0.0019(10) 0.0015(11) 0.0051(11) N10 0.080(3) 0.047(2) 0.107(3) 0.020(2) 0.048(3) 0.014(2) C1 0.0349(19) 0.056(2) 0.0383(19) 0.0031(16) 0.0069(16) -0.0042(16) C2 0.049(2) 0.075(3) 0.044(2) 0.0093(19) 0.0209(19) -0.004(2) C3 0.057(3) 0.072(3) 0.0313(18) 0.0092(17) 0.0182(18) 0.002(2) C4 0.049(2) 0.0359(17) 0.0261(16) 0.0063(13) 0.0065(15) 0.0045(15) C5 0.057(2) 0.046(2) 0.0242(16) 0.0046(14) 0.0018(16) 0.0034(17) C6 0.048(2) 0.0382(18) 0.0298(17) 0.0060(14) -0.0069(16) 0.0047(16) C7 0.0354(18) 0.0261(15) 0.0326(16) 0.0040(12) -0.0008(14) 0.0037(13) C8 0.0346(19) 0.0356(18) 0.0421(19) 0.0057(14) -0.0011(15) 0.0038(14) C9 0.0337(19) 0.044(2) 0.046(2) 0.0080(15) 0.0081(16) 0.0063(15) C10 0.0364(19) 0.0371(17) 0.0330(17) 0.0066(13) 0.0075(15) 0.0055(14) C11 0.0366(18) 0.0216(14) 0.0255(15) 0.0036(11) 0.0019(13) 0.0049(12) C12 0.0362(18) 0.0258(15) 0.0265(15) 0.0056(12) 0.0049(13) 0.0036(13) C13 0.040(2) 0.048(2) 0.0384(18) 0.0105(15) 0.0100(16) 0.0058(16) C14 0.054(2) 0.055(2) 0.043(2) 0.0091(16) 0.0224(19) 0.0118(18) C15 0.073(3) 0.042(2) 0.0333(18) 0.0070(15) 0.0220(19) 0.0133(18) C16 0.058(2) 0.0271(16) 0.0271(16) 0.0035(12) 0.0031(16) 0.0096(15) C17 0.074(3) 0.0344(18) 0.0204(16) 0.0010(13) -0.0034(17) 0.0123(18) C18 0.058(2) 0.0335(18) 0.0298(17) -0.0005(13) -0.0144(17) 0.0082(16) C19 0.042(2) 0.0251(16) 0.0351(17) 0.0057(13) -0.0077(15) 0.0040(14) C20 0.042(2) 0.0396(19) 0.049(2) 0.0033(16) -0.0136(17) 0.0006(16) C21 0.0315(19) 0.053(2) 0.059(2) 0.0107(18) 0.0044(18) 0.0032(16) C22 0.0360(19) 0.048(2) 0.0406(19) 0.0130(15) 0.0047(16) 0.0023(16) C23 0.0387(18) 0.0240(15) 0.0251(15) 0.0035(11) -0.0017(13) 0.0061(13) C24 0.0421(19) 0.0218(14) 0.0266(15) 0.0045(11) 0.0031(14) 0.0065(13) C25 0.0320(18) 0.0375(18) 0.0393(18) 0.0031(14) 0.0106(15) 0.0024(14) C26 0.052(2) 0.0413(19) 0.0418(19) 0.0035(15) 0.0234(18) 0.0060(16) C27 0.064(2) 0.0358(18) 0.0283(16) 0.0014(13) 0.0198(17) 0.0022(16) C28 0.051(2) 0.0228(15) 0.0245(15) 0.0028(11) 0.0060(15) 0.0020(14) C29 0.061(2) 0.0332(17) 0.0241(16) 0.0015(13) -0.0047(16) 0.0001(16) C30 0.046(2) 0.0358(18) 0.0357(18) 0.0075(14) -0.0152(17) 0.0007(16) C31 0.0315(18) 0.0258(15) 0.0393(17) 0.0070(13) -0.0027(14) -0.0018(13) C32 0.0284(18) 0.0365(18) 0.055(2) 0.0132(15) -0.0027(16) -0.0001(14) C33 0.0302(18) 0.0405(19) 0.058(2) 0.0150(16) 0.0150(17) 0.0062(15) C34 0.0347(18) 0.0346(17) 0.0350(17) 0.0067(13) 0.0088(15) 0.0029(14) C35 0.0306(16) 0.0218(14) 0.0278(15) 0.0050(11) 0.0046(13) 0.0005(12) C36 0.0310(16) 0.0212(14) 0.0278(15) 0.0043(11) 0.0027(13) -0.0015(12) C37 0.0278(17) 0.0476(19) 0.0356(17) 0.0055(14) 0.0043(14) 0.0025(14) C38 0.0337(19) 0.059(2) 0.0417(19) 0.0082(16) 0.0170(16) 0.0076(16) C39 0.052(2) 0.052(2) 0.0289(17) 0.0102(15) 0.0167(16) 0.0103(17) C40 0.0370(18) 0.0308(16) 0.0262(15) 0.0054(12) 0.0083(14) 0.0054(13) C41 0.051(2) 0.0448(19) 0.0191(15) 0.0037(13) 0.0034(15) 0.0088(16) C42 0.041(2) 0.0396(18) 0.0250(15) 0.0040(13) -0.0037(14) 0.0060(15) C43 0.0311(17) 0.0219(14) 0.0276(15) 0.0049(11) -0.0010(13) 0.0011(12) C44 0.0226(16) 0.0302(16) 0.0441(18) 0.0096(13) -0.0010(14) 0.0043(13) C45 0.0265(16) 0.0283(16) 0.0451(19) 0.0079(13) 0.0086(15) 0.0043(13) C46 0.0326(17) 0.0281(15) 0.0311(16) 0.0061(12) 0.0092(14) 0.0037(13) C47 0.0233(15) 0.0215(14) 0.0241(14) 0.0035(11) 0.0027(12) 0.0013(11) C48 0.0296(16) 0.0226(14) 0.0223(14) 0.0028(11) 0.0028(12) 0.0032(12) C49 0.0340(17) 0.0235(15) 0.0303(16) 0.0016(12) 0.0026(14) 0.0049(13) C50 0.0301(16) 0.0244(14) 0.0214(14) 0.0018(11) -0.0056(12) 0.0025(12) C51 0.0388(18) 0.0316(16) 0.0291(15) 0.0022(12) 0.0092(14) 0.0074(14) C52 0.0398(19) 0.0284(16) 0.0300(16) 0.0051(12) 0.0063(14) -0.0003(14) C53 0.0313(17) 0.0340(17) 0.0292(15) 0.0018(12) 0.0035(14) 0.0065(13) C54 0.0273(16) 0.0295(15) 0.0281(15) 0.0061(12) -0.0007(13) 0.0032(12) C55 0.041(2) 0.053(2) 0.062(3) 0.0267(19) 0.016(2) 0.0099(18) C56 0.0315(19) 0.047(2) 0.046(2) 0.0062(16) 0.0064(16) 0.0023(15) C57 0.0357(19) 0.0414(19) 0.049(2) 0.0042(15) 0.0162(17) 0.0044(15) C58 0.047(2) 0.048(2) 0.073(3) 0.0002(19) 0.015(2) 0.0044(18) C59 0.068(3) 0.039(2) 0.112(4) -0.004(2) 0.045(3) -0.001(2) C60 0.058(3) 0.059(3) 0.064(3) 0.022(2) 0.026(2) 0.017(2) C61 0.044(2) 0.047(2) 0.045(2) 0.0096(16) 0.0217(17) 0.0104(16) C62 0.041(2) 0.064(3) 0.044(2) 0.0078(18) 0.0176(18) 0.0124(19) _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 1.926(2) . ? Cu1 O2 1.9288(19) . ? Cu1 N5 2.020(2) . ? Cu1 N6 2.043(2) . ? Cu1 O4 2.3312(19) . ? Cu1 Cu2 2.9126(5) . ? Cu2 O1 1.922(2) . ? Cu2 O2 1.932(2) . ? Cu2 N1 2.018(2) . ? Cu2 N2 2.038(3) . ? Cu2 N9 2.342(2) 1_545 ? Cu3 O3 1.9315(19) . ? Cu3 O4 1.9810(18) . ? Cu3 N7 2.019(2) . ? Cu3 N8 2.026(2) . ? Cu3 O6 2.180(2) . ? Cu3 Cu4 2.8363(5) . ? Cu4 O3 1.9428(18) . ? Cu4 O4 1.9751(19) . ? Cu4 N3 2.017(2) . ? Cu4 N4 2.024(3) . ? Cu4 O5 2.251(2) . ? O1 H1A 0.8502 . ? O2 H2A 0.8500 . ? O3 H3A 0.8500 . ? O4 H4A 0.8499 . ? O5 C49 1.237(3) . ? O6 C49 1.251(3) . ? O7 C55 1.223(5) . ? O8 C55 1.234(5) . ? O9 C56 1.237(4) . ? O10 C56 1.257(4) . ? O11 C62 1.234(4) . ? O12 C62 1.254(5) . ? O13 H13A 0.8502 . ? O13 H13B 0.8499 . ? O14 H14A 0.8500 . ? O14 H14B 0.8500 . ? O15 H15A 0.8499 . ? O15 H15B 0.8500 . ? O16 H16A 0.8497 . ? O16 H16B 0.8498 . ? O17 H17A 0.8500 . ? O17 H17B 0.8499 . ? O18 H18A 0.8499 . ? O18 H18B 0.8500 . ? O19 H19A 0.8500 . ? O19 H19B 0.8499 . ? O20 H20B 0.8502 . ? O20 H20A 0.8499 . ? O21 H21A 0.8500 . ? O21 H21B 0.8499 . ? O22 H22A 0.8499 . ? O22 H22B 0.8499 . ? O23 H23A 0.8500 . ? O23 H23B 0.8500 . ? O24 O25 1.660(16) . ? O24 H24A 0.8501 . ? O24 H24B 0.8500 . ? O25 H25A 0.8498 . ? O25 H25B 0.8500 . ? N1 C1 1.334(4) . ? N1 C12 1.351(4) . ? N2 C10 1.321(4) . ? N2 C11 1.356(4) . ? N3 C13 1.319(4) . ? N3 C24 1.356(4) . ? N4 C22 1.333(4) . ? N4 C23 1.353(4) . ? N5 C34 1.333(4) . ? N5 C35 1.355(4) . ? N6 C25 1.332(4) . ? N6 C36 1.352(4) . ? N7 C46 1.333(4) . ? N7 C47 1.356(3) . ? N8 C37 1.329(4) . ? N8 C48 1.354(4) . ? N9 C52 1.335(4) . ? N9 C53 1.341(4) . ? N9 Cu2 2.342(2) 1_565 ? N10 C60 1.327(6) . ? N10 C59 1.365(6) . ? C1 C2 1.390(5) . ? C1 H1 0.9300 . ? C2 C3 1.351(5) . ? C2 H2 0.9300 . ? C3 C4 1.412(5) . ? C3 H3 0.9300 . ? C4 C12 1.402(4) . ? C4 C5 1.421(5) . ? C5 C6 1.353(5) . ? C5 H5 0.9300 . ? C6 C7 1.434(4) . ? C6 H6 0.9300 . ? C7 C8 1.401(5) . ? C7 C11 1.405(4) . ? C8 C9 1.360(5) . ? C8 H8 0.9300 . ? C9 C10 1.404(5) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C11 C12 1.425(4) . ? C13 C14 1.404(5) . ? C13 H13 0.9300 . ? C14 C15 1.360(5) . ? C14 H14 0.9300 . ? C15 C16 1.409(5) . ? C15 H15 0.9300 . ? C16 C24 1.408(4) . ? C16 C17 1.423(5) . ? C17 C18 1.348(5) . ? C17 H17 0.9300 . ? C18 C19 1.429(5) . ? C18 H18 0.9300 . ? C19 C23 1.394(4) . ? C19 C20 1.410(5) . ? C20 C21 1.360(5) . ? C20 H20 0.9300 . ? C21 C22 1.398(5) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C23 C24 1.434(5) . ? C25 C26 1.388(4) . ? C25 H25 0.9300 . ? C26 C27 1.359(5) . ? C26 H26 0.9300 . ? C27 C28 1.410(5) . ? C27 H27 0.9300 . ? C28 C36 1.413(4) . ? C28 C29 1.428(5) . ? C29 C30 1.345(5) . ? C29 H29 0.9300 . ? C30 C31 1.434(5) . ? C30 H30 0.9300 . ? C31 C35 1.395(4) . ? C31 C32 1.404(5) . ? C32 C33 1.362(5) . ? C32 H32 0.9300 . ? C33 C34 1.395(5) . ? C33 H33 0.9300 . ? C34 H34 0.9300 . ? C35 C36 1.429(4) . ? C37 C38 1.395(4) . ? C37 H37 0.9300 . ? C38 C39 1.361(5) . ? C38 H38 0.9300 . ? C39 C40 1.405(5) . ? C39 H39 0.9300 . ? C40 C48 1.394(4) . ? C40 C41 1.419(4) . ? C41 C42 1.359(5) . ? C41 H41 0.9300 . ? C42 C43 1.426(4) . ? C42 H42 0.9300 . ? C43 C47 1.394(4) . ? C43 C44 1.411(4) . ? C44 C45 1.352(4) . ? C44 H44 0.9300 . ? C45 C46 1.400(4) . ? C45 H45 0.9300 . ? C46 H46 0.9300 . ? C47 C48 1.436(4) . ? C49 C50 1.519(4) . ? C50 C54 1.393(4) . ? C50 C51 1.396(4) . ? C51 C52 1.377(4) . ? C51 H51 0.9300 . ? C52 H52 0.9300 . ? C53 C54 1.394(4) . ? C53 H53 0.9300 . ? C54 C55 1.518(5) . ? C56 C57 1.512(5) . ? C57 C58 1.394(5) . ? C57 C61 1.395(5) . ? C58 C59 1.359(6) . ? C58 H58 0.9300 . ? C59 H59 0.9300 . ? C60 C61 1.394(5) . ? C60 H60 0.9300 . ? C61 C62 1.502(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 O2 81.57(8) . . ? O1 Cu1 N5 167.43(10) . . ? O2 Cu1 N5 96.56(9) . . ? O1 Cu1 N6 97.36(9) . . ? O2 Cu1 N6 163.83(9) . . ? N5 Cu1 N6 80.96(10) . . ? O1 Cu1 O4 95.92(9) . . ? O2 Cu1 O4 95.40(8) . . ? N5 Cu1 O4 96.63(8) . . ? N6 Cu1 O4 100.75(8) . . ? O1 Cu1 Cu2 40.77(6) . . ? O2 Cu1 Cu2 41.07(6) . . ? N5 Cu1 Cu2 137.22(7) . . ? N6 Cu1 Cu2 137.17(7) . . ? O4 Cu1 Cu2 93.82(5) . . ? O1 Cu2 O2 81.59(8) . . ? O1 Cu2 N1 169.92(10) . . ? O2 Cu2 N1 94.56(9) . . ? O1 Cu2 N2 98.65(9) . . ? O2 Cu2 N2 158.96(9) . . ? N1 Cu2 N2 81.60(10) . . ? O1 Cu2 N9 95.86(9) . 1_545 ? O2 Cu2 N9 104.67(9) . 1_545 ? N1 Cu2 N9 94.12(9) . 1_545 ? N2 Cu2 N9 96.26(9) . 1_545 ? O1 Cu2 Cu1 40.87(6) . . ? O2 Cu2 Cu1 40.99(6) . . ? N1 Cu2 Cu1 133.76(7) . . ? N2 Cu2 Cu1 133.69(7) . . ? N9 Cu2 Cu1 107.20(6) 1_545 . ? O3 Cu3 O4 82.69(8) . . ? O3 Cu3 N7 175.27(9) . . ? O4 Cu3 N7 97.84(9) . . ? O3 Cu3 N8 95.90(9) . . ? O4 Cu3 N8 153.66(9) . . ? N7 Cu3 N8 81.52(9) . . ? O3 Cu3 O6 91.91(8) . . ? O4 Cu3 O6 100.55(8) . . ? N7 Cu3 O6 92.61(9) . . ? N8 Cu3 O6 105.79(9) . . ? O3 Cu3 Cu4 43.09(5) . . ? O4 Cu3 Cu4 44.11(6) . . ? N7 Cu3 Cu4 139.07(6) . . ? N8 Cu3 Cu4 138.87(7) . . ? O6 Cu3 Cu4 83.02(5) . . ? O3 Cu4 O4 82.56(8) . . ? O3 Cu4 N3 175.66(9) . . ? O4 Cu4 N3 99.13(9) . . ? O3 Cu4 N4 95.82(9) . . ? O4 Cu4 N4 166.67(9) . . ? N3 Cu4 N4 81.61(10) . . ? O3 Cu4 O5 91.87(8) . . ? O4 Cu4 O5 97.99(8) . . ? N3 Cu4 O5 91.86(9) . . ? N4 Cu4 O5 95.28(9) . . ? O3 Cu4 Cu3 42.78(6) . . ? O4 Cu4 Cu3 44.28(5) . . ? N3 Cu4 Cu3 140.24(8) . . ? N4 Cu4 Cu3 137.81(7) . . ? O5 Cu4 Cu3 81.28(5) . . ? Cu2 O1 Cu1 98.36(10) . . ? Cu2 O1 H1A 127.0 . . ? Cu1 O1 H1A 118.5 . . ? Cu1 O2 Cu2 97.94(9) . . ? Cu1 O2 H2A 118.1 . . ? Cu2 O2 H2A 124.8 . . ? Cu3 O3 Cu4 94.12(8) . . ? Cu3 O3 H3A 120.0 . . ? Cu4 O3 H3A 105.2 . . ? Cu4 O4 Cu3 91.61(8) . . ? Cu4 O4 Cu1 117.80(9) . . ? Cu3 O4 Cu1 106.66(8) . . ? Cu4 O4 H4A 116.2 . . ? Cu3 O4 H4A 113.6 . . ? Cu1 O4 H4A 109.5 . . ? C49 O5 Cu4 123.44(19) . . ? C49 O6 Cu3 124.43(18) . . ? H13A O13 H13B 103.3 . . ? H14A O14 H14B 102.1 . . ? H15A O15 H15B 106.9 . . ? H16A O16 H16B 105.9 . . ? H17A O17 H17B 110.9 . . ? H18A O18 H18B 103.1 . . ? H19A O19 H19B 103.0 . . ? H20B O20 H20A 108.4 . . ? H21A O21 H21B 107.7 . . ? H22A O22 H22B 107.7 . . ? H23A O23 H23B 107.7 . . ? O25 O24 H24A 141.6 . . ? O25 O24 H24B 110.6 . . ? H24A O24 H24B 107.7 . . ? O24 O25 H25A 111.6 . . ? O24 O25 H25B 140.6 . . ? H25A O25 H25B 107.7 . . ? C1 N1 C12 118.4(3) . . ? C1 N1 Cu2 128.6(2) . . ? C12 N1 Cu2 113.0(2) . . ? C10 N2 C11 118.5(3) . . ? C10 N2 Cu2 129.8(2) . . ? C11 N2 Cu2 111.6(2) . . ? C13 N3 C24 118.1(3) . . ? C13 N3 Cu4 129.2(2) . . ? C24 N3 Cu4 112.2(2) . . ? C22 N4 C23 117.9(3) . . ? C22 N4 Cu4 129.4(2) . . ? C23 N4 Cu4 112.5(2) . . ? C34 N5 C35 118.0(3) . . ? C34 N5 Cu1 128.7(2) . . ? C35 N5 Cu1 113.2(2) . . ? C25 N6 C36 117.6(3) . . ? C25 N6 Cu1 129.9(2) . . ? C36 N6 Cu1 112.33(19) . . ? C46 N7 C47 117.8(2) . . ? C46 N7 Cu3 129.23(19) . . ? C47 N7 Cu3 113.01(18) . . ? C37 N8 C48 118.1(2) . . ? C37 N8 Cu3 129.2(2) . . ? C48 N8 Cu3 112.66(19) . . ? C52 N9 C53 116.6(2) . . ? C52 N9 Cu2 117.54(19) . 1_565 ? C53 N9 Cu2 125.76(19) . 1_565 ? C60 N10 C59 115.8(4) . . ? N1 C1 C2 121.7(3) . . ? N1 C1 H1 119.2 . . ? C2 C1 H1 119.2 . . ? C3 C2 C1 120.4(4) . . ? C3 C2 H2 119.8 . . ? C1 C2 H2 119.8 . . ? C2 C3 C4 119.9(3) . . ? C2 C3 H3 120.0 . . ? C4 C3 H3 120.0 . . ? C12 C4 C3 116.2(3) . . ? C12 C4 C5 119.2(3) . . ? C3 C4 C5 124.6(3) . . ? C6 C5 C4 120.8(3) . . ? C6 C5 H5 119.6 . . ? C4 C5 H5 119.6 . . ? C5 C6 C7 121.5(3) . . ? C5 C6 H6 119.3 . . ? C7 C6 H6 119.3 . . ? C8 C7 C11 117.3(3) . . ? C8 C7 C6 124.3(3) . . ? C11 C7 C6 118.4(3) . . ? C9 C8 C7 119.7(3) . . ? C9 C8 H8 120.2 . . ? C7 C8 H8 120.2 . . ? C8 C9 C10 119.5(3) . . ? C8 C9 H9 120.3 . . ? C10 C9 H9 120.3 . . ? N2 C10 C9 122.3(3) . . ? N2 C10 H10 118.8 . . ? C9 C10 H10 118.8 . . ? N2 C11 C7 122.6(3) . . ? N2 C11 C12 117.4(3) . . ? C7 C11 C12 120.0(3) . . ? N1 C12 C4 123.5(3) . . ? N1 C12 C11 116.4(3) . . ? C4 C12 C11 120.1(3) . . ? N3 C13 C14 122.6(3) . . ? N3 C13 H13 118.7 . . ? C14 C13 H13 118.7 . . ? C15 C14 C13 119.4(4) . . ? C15 C14 H14 120.3 . . ? C13 C14 H14 120.3 . . ? C14 C15 C16 120.0(3) . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? C24 C16 C15 116.4(3) . . ? C24 C16 C17 118.6(3) . . ? C15 C16 C17 125.0(3) . . ? C18 C17 C16 121.7(3) . . ? C18 C17 H17 119.1 . . ? C16 C17 H17 119.1 . . ? C17 C18 C19 120.8(3) . . ? C17 C18 H18 119.6 . . ? C19 C18 H18 119.6 . . ? C23 C19 C20 116.4(3) . . ? C23 C19 C18 119.3(3) . . ? C20 C19 C18 124.3(3) . . ? C21 C20 C19 119.7(3) . . ? C21 C20 H20 120.2 . . ? C19 C20 H20 120.2 . . ? C20 C21 C22 120.1(4) . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? N4 C22 C21 121.8(3) . . ? N4 C22 H22 119.1 . . ? C21 C22 H22 119.1 . . ? N4 C23 C19 124.0(3) . . ? N4 C23 C24 116.1(3) . . ? C19 C23 C24 119.8(3) . . ? N3 C24 C16 123.4(3) . . ? N3 C24 C23 116.8(3) . . ? C16 C24 C23 119.8(3) . . ? N6 C25 C26 122.9(3) . . ? N6 C25 H25 118.5 . . ? C26 C25 H25 118.5 . . ? C27 C26 C25 120.0(3) . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C26 C27 C28 119.5(3) . . ? C26 C27 H27 120.3 . . ? C28 C27 H27 120.3 . . ? C27 C28 C36 116.6(3) . . ? C27 C28 C29 124.8(3) . . ? C36 C28 C29 118.6(3) . . ? C30 C29 C28 121.1(3) . . ? C30 C29 H29 119.4 . . ? C28 C29 H29 119.4 . . ? C29 C30 C31 121.5(3) . . ? C29 C30 H30 119.2 . . ? C31 C30 H30 119.2 . . ? C35 C31 C32 116.6(3) . . ? C35 C31 C30 118.7(3) . . ? C32 C31 C30 124.7(3) . . ? C33 C32 C31 120.1(3) . . ? C33 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C32 C33 C34 119.5(3) . . ? C32 C33 H33 120.3 . . ? C34 C33 H33 120.3 . . ? N5 C34 C33 122.2(3) . . ? N5 C34 H34 118.9 . . ? C33 C34 H34 118.9 . . ? N5 C35 C31 123.6(3) . . ? N5 C35 C36 116.2(3) . . ? C31 C35 C36 120.2(3) . . ? N6 C36 C28 123.4(3) . . ? N6 C36 C35 116.8(2) . . ? C28 C36 C35 119.8(3) . . ? N8 C37 C38 122.0(3) . . ? N8 C37 H37 119.0 . . ? C38 C37 H37 119.0 . . ? C39 C38 C37 119.8(3) . . ? C39 C38 H38 120.1 . . ? C37 C38 H38 120.1 . . ? C38 C39 C40 119.8(3) . . ? C38 C39 H39 120.1 . . ? C40 C39 H39 120.1 . . ? C48 C40 C39 116.6(3) . . ? C48 C40 C41 119.1(3) . . ? C39 C40 C41 124.3(3) . . ? C42 C41 C40 121.3(3) . . ? C42 C41 H41 119.4 . . ? C40 C41 H41 119.4 . . ? C41 C42 C43 120.8(3) . . ? C41 C42 H42 119.6 . . ? C43 C42 H42 119.6 . . ? C47 C43 C44 116.9(3) . . ? C47 C43 C42 119.0(3) . . ? C44 C43 C42 124.0(3) . . ? C45 C44 C43 119.2(3) . . ? C45 C44 H44 120.4 . . ? C43 C44 H44 120.4 . . ? C44 C45 C46 120.5(3) . . ? C44 C45 H45 119.8 . . ? C46 C45 H45 119.8 . . ? N7 C46 C45 121.8(3) . . ? N7 C46 H46 119.1 . . ? C45 C46 H46 119.1 . . ? N7 C47 C43 123.8(3) . . ? N7 C47 C48 116.2(2) . . ? C43 C47 C48 120.0(2) . . ? N8 C48 C40 123.6(3) . . ? N8 C48 C47 116.6(2) . . ? C40 C48 C47 119.8(3) . . ? O5 C49 O6 127.5(3) . . ? O5 C49 C50 117.6(2) . . ? O6 C49 C50 114.8(2) . . ? C54 C50 C51 117.5(3) . . ? C54 C50 C49 123.5(3) . . ? C51 C50 C49 119.0(3) . . ? C52 C51 C50 119.8(3) . . ? C52 C51 H51 120.1 . . ? C50 C51 H51 120.1 . . ? N9 C52 C51 123.5(3) . . ? N9 C52 H52 118.2 . . ? C51 C52 H52 118.2 . . ? N9 C53 C54 124.3(3) . . ? N9 C53 H53 117.9 . . ? C54 C53 H53 117.9 . . ? C50 C54 C53 118.2(3) . . ? C50 C54 C55 122.5(3) . . ? C53 C54 C55 119.2(3) . . ? O7 C55 O8 127.1(4) . . ? O7 C55 C54 116.9(4) . . ? O8 C55 C54 116.0(4) . . ? O9 C56 O10 127.3(3) . . ? O9 C56 C57 118.1(3) . . ? O10 C56 C57 114.3(3) . . ? C58 C57 C61 117.8(3) . . ? C58 C57 C56 117.8(3) . . ? C61 C57 C56 124.3(3) . . ? C59 C58 C57 120.6(4) . . ? C59 C58 H58 119.7 . . ? C57 C58 H58 119.7 . . ? C58 C59 N10 122.8(4) . . ? C58 C59 H59 118.6 . . ? N10 C59 H59 118.6 . . ? N10 C60 C61 125.7(4) . . ? N10 C60 H60 117.1 . . ? C61 C60 H60 117.1 . . ? C60 C61 C57 117.1(4) . . ? C60 C61 C62 119.9(4) . . ? C57 C61 C62 123.0(3) . . ? O11 C62 O12 125.1(4) . . ? O11 C62 C61 117.6(3) . . ? O12 C62 C61 117.3(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Cu1 Cu2 O1 171.55(14) . . . . ? N5 Cu1 Cu2 O1 161.33(15) . . . . ? N6 Cu1 Cu2 O1 15.69(14) . . . . ? O4 Cu1 Cu2 O1 -94.62(12) . . . . ? O1 Cu1 Cu2 O2 -171.55(14) . . . . ? N5 Cu1 Cu2 O2 -10.22(13) . . . . ? N6 Cu1 Cu2 O2 -155.86(14) . . . . ? O4 Cu1 Cu2 O2 93.83(10) . . . . ? O1 Cu1 Cu2 N1 167.59(14) . . . . ? O2 Cu1 Cu2 N1 -20.86(13) . . . . ? N5 Cu1 Cu2 N1 -31.08(14) . . . . ? N6 Cu1 Cu2 N1 -176.72(14) . . . . ? O4 Cu1 Cu2 N1 72.97(11) . . . . ? O1 Cu1 Cu2 N2 38.17(14) . . . . ? O2 Cu1 Cu2 N2 -150.28(13) . . . . ? N5 Cu1 Cu2 N2 -160.50(13) . . . . ? N6 Cu1 Cu2 N2 53.86(14) . . . . ? O4 Cu1 Cu2 N2 -56.45(11) . . . . ? O1 Cu1 Cu2 N9 -78.79(13) . . . 1_545 ? O2 Cu1 Cu2 N9 92.76(12) . . . 1_545 ? N5 Cu1 Cu2 N9 82.54(12) . . . 1_545 ? N6 Cu1 Cu2 N9 -63.10(12) . . . 1_545 ? O4 Cu1 Cu2 N9 -173.42(8) . . . 1_545 ? O4 Cu3 Cu4 O3 146.61(12) . . . . ? N7 Cu3 Cu4 O3 173.71(13) . . . . ? N8 Cu3 Cu4 O3 5.69(13) . . . . ? O6 Cu3 Cu4 O3 -100.37(11) . . . . ? O3 Cu3 Cu4 O4 -146.61(12) . . . . ? N7 Cu3 Cu4 O4 27.10(12) . . . . ? N8 Cu3 Cu4 O4 -140.91(13) . . . . ? O6 Cu3 Cu4 O4 113.02(11) . . . . ? O3 Cu3 Cu4 N3 -175.28(14) . . . . ? O4 Cu3 Cu4 N3 -28.67(14) . . . . ? N7 Cu3 Cu4 N3 -1.57(15) . . . . ? N8 Cu3 Cu4 N3 -169.59(15) . . . . ? O6 Cu3 Cu4 N3 84.35(13) . . . . ? O3 Cu3 Cu4 N4 14.12(13) . . . . ? O4 Cu3 Cu4 N4 160.73(13) . . . . ? N7 Cu3 Cu4 N4 -172.17(14) . . . . ? N8 Cu3 Cu4 N4 19.82(15) . . . . ? O6 Cu3 Cu4 N4 -86.25(12) . . . . ? O3 Cu3 Cu4 O5 102.37(11) . . . . ? O4 Cu3 Cu4 O5 -111.02(11) . . . . ? N7 Cu3 Cu4 O5 -83.92(12) . . . . ? N8 Cu3 Cu4 O5 108.06(12) . . . . ? O6 Cu3 Cu4 O5 2.00(10) . . . . ? O2 Cu2 O1 Cu1 5.59(9) . . . . ? N1 Cu2 O1 Cu1 -62.5(6) . . . . ? N2 Cu2 O1 Cu1 -153.13(10) . . . . ? N9 Cu2 O1 Cu1 109.61(10) 1_545 . . . ? O2 Cu1 O1 Cu2 -5.60(9) . . . . ? N5 Cu1 O1 Cu2 -87.9(4) . . . . ? N6 Cu1 O1 Cu2 -169.32(10) . . . . ? O4 Cu1 O1 Cu2 89.00(9) . . . . ? O1 Cu1 O2 Cu2 5.57(9) . . . . ? N5 Cu1 O2 Cu2 173.04(9) . . . . ? N6 Cu1 O2 Cu2 92.9(3) . . . . ? O4 Cu1 O2 Cu2 -89.63(9) . . . . ? O1 Cu2 O2 Cu1 -5.58(9) . . . . ? N1 Cu2 O2 Cu1 165.05(9) . . . . ? N2 Cu2 O2 Cu1 86.6(3) . . . . ? N9 Cu2 O2 Cu1 -99.47(9) 1_545 . . . ? O4 Cu3 O3 Cu4 -22.72(8) . . . . ? N8 Cu3 O3 Cu4 -176.24(9) . . . . ? O6 Cu3 O3 Cu4 77.67(9) . . . . ? O4 Cu4 O3 Cu3 22.80(8) . . . . ? N4 Cu4 O3 Cu3 -170.52(9) . . . . ? O5 Cu4 O3 Cu3 -75.02(9) . . . . ? O3 Cu4 O4 Cu3 -22.15(8) . . . . ? N3 Cu4 O4 Cu3 161.89(9) . . . . ? N4 Cu4 O4 Cu3 -106.0(4) . . . . ? O5 Cu4 O4 Cu3 68.70(9) . . . . ? O3 Cu4 O4 Cu1 87.67(10) . . . . ? N3 Cu4 O4 Cu1 -88.29(11) . . . . ? N4 Cu4 O4 Cu1 3.8(4) . . . . ? O5 Cu4 O4 Cu1 178.52(9) . . . . ? Cu3 Cu4 O4 Cu1 109.82(11) . . . . ? O3 Cu3 O4 Cu4 22.28(8) . . . . ? N7 Cu3 O4 Cu4 -162.46(8) . . . . ? N8 Cu3 O4 Cu4 110.82(19) . . . . ? O6 Cu3 O4 Cu4 -68.31(9) . . . . ? O3 Cu3 O4 Cu1 -97.42(9) . . . . ? N7 Cu3 O4 Cu1 77.84(9) . . . . ? N8 Cu3 O4 Cu1 -8.9(2) . . . . ? O6 Cu3 O4 Cu1 171.99(8) . . . . ? Cu4 Cu3 O4 Cu1 -119.70(11) . . . . ? O1 Cu1 O4 Cu4 -3.93(10) . . . . ? O2 Cu1 O4 Cu4 78.12(10) . . . . ? N5 Cu1 O4 Cu4 175.38(10) . . . . ? N6 Cu1 O4 Cu4 -102.60(11) . . . . ? Cu2 Cu1 O4 Cu4 36.94(9) . . . . ? O1 Cu1 O4 Cu3 97.07(9) . . . . ? O2 Cu1 O4 Cu3 179.12(9) . . . . ? N5 Cu1 O4 Cu3 -83.62(10) . . . . ? N6 Cu1 O4 Cu3 -1.60(11) . . . . ? Cu2 Cu1 O4 Cu3 137.94(7) . . . . ? O3 Cu4 O5 C49 41.4(3) . . . . ? O4 Cu4 O5 C49 -41.4(3) . . . . ? N3 Cu4 O5 C49 -140.8(3) . . . . ? N4 Cu4 O5 C49 137.4(3) . . . . ? Cu3 Cu4 O5 C49 -0.2(3) . . . . ? O3 Cu3 O6 C49 -47.4(3) . . . . ? O4 Cu3 O6 C49 35.5(3) . . . . ? N7 Cu3 O6 C49 134.0(3) . . . . ? N8 Cu3 O6 C49 -144.1(3) . . . . ? Cu4 Cu3 O6 C49 -5.1(3) . . . . ? O1 Cu2 N1 C1 85.9(6) . . . . ? O2 Cu2 N1 C1 18.9(3) . . . . ? N2 Cu2 N1 C1 178.0(3) . . . . ? N9 Cu2 N1 C1 -86.2(3) 1_545 . . . ? Cu1 Cu2 N1 C1 32.4(3) . . . . ? O1 Cu2 N1 C12 -91.5(6) . . . . ? O2 Cu2 N1 C12 -158.5(2) . . . . ? N2 Cu2 N1 C12 0.67(19) . . . . ? N9 Cu2 N1 C12 96.4(2) 1_545 . . . ? Cu1 Cu2 N1 C12 -144.95(16) . . . . ? O1 Cu2 N2 C10 -8.6(3) . . . . ? O2 Cu2 N2 C10 -97.7(3) . . . . ? N1 Cu2 N2 C10 -178.4(3) . . . . ? N9 Cu2 N2 C10 88.3(3) 1_545 . . . ? Cu1 Cu2 N2 C10 -32.8(3) . . . . ? O1 Cu2 N2 C11 168.80(19) . . . . ? O2 Cu2 N2 C11 79.8(3) . . . . ? N1 Cu2 N2 C11 -1.01(19) . . . . ? N9 Cu2 N2 C11 -94.27(19) 1_545 . . . ? Cu1 Cu2 N2 C11 144.66(15) . . . . ? O4 Cu4 N3 C13 -13.3(3) . . . . ? N4 Cu4 N3 C13 -179.9(3) . . . . ? O5 Cu4 N3 C13 85.1(3) . . . . ? Cu3 Cu4 N3 C13 6.5(3) . . . . ? O4 Cu4 N3 C24 174.60(19) . . . . ? N4 Cu4 N3 C24 8.07(19) . . . . ? O5 Cu4 N3 C24 -87.0(2) . . . . ? Cu3 Cu4 N3 C24 -165.56(14) . . . . ? O3 Cu4 N4 C22 1.5(3) . . . . ? O4 Cu4 N4 C22 83.8(5) . . . . ? N3 Cu4 N4 C22 178.0(3) . . . . ? O5 Cu4 N4 C22 -90.9(3) . . . . ? Cu3 Cu4 N4 C22 -8.1(3) . . . . ? O3 Cu4 N4 C23 175.75(19) . . . . ? O4 Cu4 N4 C23 -102.0(4) . . . . ? N3 Cu4 N4 C23 -7.78(19) . . . . ? O5 Cu4 N4 C23 83.3(2) . . . . ? Cu3 Cu4 N4 C23 166.16(15) . . . . ? O1 Cu1 N5 C34 100.2(5) . . . . ? O2 Cu1 N5 C34 19.6(3) . . . . ? N6 Cu1 N5 C34 -176.5(3) . . . . ? O4 Cu1 N5 C34 -76.6(2) . . . . ? Cu2 Cu1 N5 C34 26.3(3) . . . . ? O1 Cu1 N5 C35 -77.2(5) . . . . ? O2 Cu1 N5 C35 -157.78(19) . . . . ? N6 Cu1 N5 C35 6.10(19) . . . . ? O4 Cu1 N5 C35 105.99(19) . . . . ? Cu2 Cu1 N5 C35 -151.04(15) . . . . ? O1 Cu1 N6 C25 -13.3(3) . . . . ? O2 Cu1 N6 C25 -98.3(4) . . . . ? N5 Cu1 N6 C25 179.3(3) . . . . ? O4 Cu1 N6 C25 84.2(3) . . . . ? Cu2 Cu1 N6 C25 -23.5(3) . . . . ? O1 Cu1 N6 C36 161.57(19) . . . . ? O2 Cu1 N6 C36 76.5(4) . . . . ? N5 Cu1 N6 C36 -5.85(18) . . . . ? O4 Cu1 N6 C36 -100.94(19) . . . . ? Cu2 Cu1 N6 C36 151.31(15) . . . . ? O4 Cu3 N7 C46 29.0(2) . . . . ? N8 Cu3 N7 C46 -177.6(2) . . . . ? O6 Cu3 N7 C46 -72.0(2) . . . . ? Cu4 Cu3 N7 C46 10.3(3) . . . . ? O4 Cu3 N7 C47 -151.88(18) . . . . ? N8 Cu3 N7 C47 1.52(18) . . . . ? O6 Cu3 N7 C47 107.10(19) . . . . ? Cu4 Cu3 N7 C47 -170.55(14) . . . . ? O3 Cu3 N8 C37 -3.4(3) . . . . ? O4 Cu3 N8 C37 -88.8(3) . . . . ? N7 Cu3 N8 C37 -179.4(3) . . . . ? O6 Cu3 N8 C37 90.3(3) . . . . ? Cu4 Cu3 N8 C37 -7.3(3) . . . . ? O3 Cu3 N8 C48 174.85(18) . . . . ? O4 Cu3 N8 C48 89.4(3) . . . . ? N7 Cu3 N8 C48 -1.15(18) . . . . ? O6 Cu3 N8 C48 -91.48(19) . . . . ? Cu4 Cu3 N8 C48 170.94(14) . . . . ? C12 N1 C1 C2 0.0(5) . . . . ? Cu2 N1 C1 C2 -177.2(3) . . . . ? N1 C1 C2 C3 0.1(6) . . . . ? C1 C2 C3 C4 0.1(6) . . . . ? C2 C3 C4 C12 -0.3(5) . . . . ? C2 C3 C4 C5 178.0(4) . . . . ? C12 C4 C5 C6 0.7(5) . . . . ? C3 C4 C5 C6 -177.5(4) . . . . ? C4 C5 C6 C7 -0.8(5) . . . . ? C5 C6 C7 C8 179.3(3) . . . . ? C5 C6 C7 C11 0.6(5) . . . . ? C11 C7 C8 C9 -0.4(5) . . . . ? C6 C7 C8 C9 -179.1(3) . . . . ? C7 C8 C9 C10 1.5(5) . . . . ? C11 N2 C10 C9 0.8(4) . . . . ? Cu2 N2 C10 C9 178.1(2) . . . . ? C8 C9 C10 N2 -1.7(5) . . . . ? C10 N2 C11 C7 0.3(4) . . . . ? Cu2 N2 C11 C7 -177.4(2) . . . . ? C10 N2 C11 C12 179.0(3) . . . . ? Cu2 N2 C11 C12 1.2(3) . . . . ? C8 C7 C11 N2 -0.5(4) . . . . ? C6 C7 C11 N2 178.3(3) . . . . ? C8 C7 C11 C12 -179.1(3) . . . . ? C6 C7 C11 C12 -0.3(4) . . . . ? C1 N1 C12 C4 -0.2(4) . . . . ? Cu2 N1 C12 C4 177.4(2) . . . . ? C1 N1 C12 C11 -177.9(3) . . . . ? Cu2 N1 C12 C11 -0.2(3) . . . . ? C3 C4 C12 N1 0.4(5) . . . . ? C5 C4 C12 N1 -178.0(3) . . . . ? C3 C4 C12 C11 178.0(3) . . . . ? C5 C4 C12 C11 -0.4(4) . . . . ? N2 C11 C12 N1 -0.7(4) . . . . ? C7 C11 C12 N1 178.0(3) . . . . ? N2 C11 C12 C4 -178.4(3) . . . . ? C7 C11 C12 C4 0.2(4) . . . . ? C24 N3 C13 C14 1.2(5) . . . . ? Cu4 N3 C13 C14 -170.5(2) . . . . ? N3 C13 C14 C15 -0.8(5) . . . . ? C13 C14 C15 C16 0.0(5) . . . . ? C14 C15 C16 C24 0.4(5) . . . . ? C14 C15 C16 C17 179.0(3) . . . . ? C24 C16 C17 C18 -1.0(5) . . . . ? C15 C16 C17 C18 -179.6(3) . . . . ? C16 C17 C18 C19 0.4(5) . . . . ? C17 C18 C19 C23 0.6(5) . . . . ? C17 C18 C19 C20 -179.6(3) . . . . ? C23 C19 C20 C21 0.1(5) . . . . ? C18 C19 C20 C21 -179.8(3) . . . . ? C19 C20 C21 C22 1.2(5) . . . . ? C23 N4 C22 C21 -1.0(5) . . . . ? Cu4 N4 C22 C21 173.0(2) . . . . ? C20 C21 C22 N4 -0.7(5) . . . . ? C22 N4 C23 C19 2.3(4) . . . . ? Cu4 N4 C23 C19 -172.7(2) . . . . ? C22 N4 C23 C24 -178.8(3) . . . . ? Cu4 N4 C23 C24 6.2(3) . . . . ? C20 C19 C23 N4 -1.9(4) . . . . ? C18 C19 C23 N4 178.0(3) . . . . ? C20 C19 C23 C24 179.3(3) . . . . ? C18 C19 C23 C24 -0.8(4) . . . . ? C13 N3 C24 C16 -0.8(4) . . . . ? Cu4 N3 C24 C16 172.2(2) . . . . ? C13 N3 C24 C23 179.8(3) . . . . ? Cu4 N3 C24 C23 -7.2(3) . . . . ? C15 C16 C24 N3 0.0(4) . . . . ? C17 C16 C24 N3 -178.6(3) . . . . ? C15 C16 C24 C23 179.4(3) . . . . ? C17 C16 C24 C23 0.7(4) . . . . ? N4 C23 C24 N3 0.6(4) . . . . ? C19 C23 C24 N3 179.6(3) . . . . ? N4 C23 C24 C16 -178.8(3) . . . . ? C19 C23 C24 C16 0.2(4) . . . . ? C36 N6 C25 C26 -0.3(4) . . . . ? Cu1 N6 C25 C26 174.3(2) . . . . ? N6 C25 C26 C27 0.3(5) . . . . ? C25 C26 C27 C28 -0.6(5) . . . . ? C26 C27 C28 C36 0.8(4) . . . . ? C26 C27 C28 C29 179.9(3) . . . . ? C27 C28 C29 C30 -179.3(3) . . . . ? C36 C28 C29 C30 -0.2(4) . . . . ? C28 C29 C30 C31 1.1(5) . . . . ? C29 C30 C31 C35 -2.2(5) . . . . ? C29 C30 C31 C32 176.5(3) . . . . ? C35 C31 C32 C33 -0.5(4) . . . . ? C30 C31 C32 C33 -179.2(3) . . . . ? C31 C32 C33 C34 -1.2(5) . . . . ? C35 N5 C34 C33 -0.3(4) . . . . ? Cu1 N5 C34 C33 -177.6(2) . . . . ? C32 C33 C34 N5 1.7(5) . . . . ? C34 N5 C35 C31 -1.5(4) . . . . ? Cu1 N5 C35 C31 176.2(2) . . . . ? C34 N5 C35 C36 176.9(2) . . . . ? Cu1 N5 C35 C36 -5.4(3) . . . . ? C32 C31 C35 N5 1.9(4) . . . . ? C30 C31 C35 N5 -179.3(3) . . . . ? C32 C31 C35 C36 -176.5(3) . . . . ? C30 C31 C35 C36 2.3(4) . . . . ? C25 N6 C36 C28 0.6(4) . . . . ? Cu1 N6 C36 C28 -175.0(2) . . . . ? C25 N6 C36 C35 -179.7(3) . . . . ? Cu1 N6 C36 C35 4.7(3) . . . . ? C27 C28 C36 N6 -0.8(4) . . . . ? C29 C28 C36 N6 180.0(3) . . . . ? C27 C28 C36 C35 179.5(3) . . . . ? C29 C28 C36 C35 0.3(4) . . . . ? N5 C35 C36 N6 0.4(4) . . . . ? C31 C35 C36 N6 178.9(3) . . . . ? N5 C35 C36 C28 -179.9(2) . . . . ? C31 C35 C36 C28 -1.4(4) . . . . ? C48 N8 C37 C38 1.2(5) . . . . ? Cu3 N8 C37 C38 179.3(2) . . . . ? N8 C37 C38 C39 -0.8(5) . . . . ? C37 C38 C39 C40 -0.3(5) . . . . ? C38 C39 C40 C48 0.8(5) . . . . ? C38 C39 C40 C41 -179.3(3) . . . . ? C48 C40 C41 C42 0.0(5) . . . . ? C39 C40 C41 C42 -179.9(3) . . . . ? C40 C41 C42 C43 0.3(5) . . . . ? C41 C42 C43 C47 -0.7(4) . . . . ? C41 C42 C43 C44 178.5(3) . . . . ? C47 C43 C44 C45 0.5(4) . . . . ? C42 C43 C44 C45 -178.6(3) . . . . ? C43 C44 C45 C46 -0.8(4) . . . . ? C47 N7 C46 C45 1.2(4) . . . . ? Cu3 N7 C46 C45 -179.6(2) . . . . ? C44 C45 C46 N7 -0.1(4) . . . . ? C46 N7 C47 C43 -1.5(4) . . . . ? Cu3 N7 C47 C43 179.2(2) . . . . ? C46 N7 C47 C48 177.6(2) . . . . ? Cu3 N7 C47 C48 -1.6(3) . . . . ? C44 C43 C47 N7 0.7(4) . . . . ? C42 C43 C47 N7 179.9(3) . . . . ? C44 C43 C47 C48 -178.5(3) . . . . ? C42 C43 C47 C48 0.7(4) . . . . ? C37 N8 C48 C40 -0.6(4) . . . . ? Cu3 N8 C48 C40 -179.1(2) . . . . ? C37 N8 C48 C47 179.1(3) . . . . ? Cu3 N8 C48 C47 0.6(3) . . . . ? C39 C40 C48 N8 -0.4(4) . . . . ? C41 C40 C48 N8 179.7(3) . . . . ? C39 C40 C48 C47 180.0(3) . . . . ? C41 C40 C48 C47 0.0(4) . . . . ? N7 C47 C48 N8 0.7(4) . . . . ? C43 C47 C48 N8 179.9(2) . . . . ? N7 C47 C48 C40 -179.6(2) . . . . ? C43 C47 C48 C40 -0.4(4) . . . . ? Cu4 O5 C49 O6 -3.9(5) . . . . ? Cu4 O5 C49 C50 178.3(2) . . . . ? Cu3 O6 C49 O5 7.0(5) . . . . ? Cu3 O6 C49 C50 -175.14(19) . . . . ? O5 C49 C50 C54 -65.2(4) . . . . ? O6 C49 C50 C54 116.7(3) . . . . ? O5 C49 C50 C51 115.1(3) . . . . ? O6 C49 C50 C51 -62.9(4) . . . . ? C54 C50 C51 C52 -1.3(4) . . . . ? C49 C50 C51 C52 178.4(3) . . . . ? C53 N9 C52 C51 1.1(4) . . . . ? Cu2 N9 C52 C51 178.7(2) 1_565 . . . ? C50 C51 C52 N9 -0.3(5) . . . . ? C52 N9 C53 C54 -0.4(4) . . . . ? Cu2 N9 C53 C54 -177.7(2) 1_565 . . . ? C51 C50 C54 C53 2.0(4) . . . . ? C49 C50 C54 C53 -177.7(3) . . . . ? C51 C50 C54 C55 178.1(3) . . . . ? C49 C50 C54 C55 -1.5(4) . . . . ? N9 C53 C54 C50 -1.2(4) . . . . ? N9 C53 C54 C55 -177.5(3) . . . . ? C50 C54 C55 O7 -40.5(5) . . . . ? C53 C54 C55 O7 135.7(4) . . . . ? C50 C54 C55 O8 138.9(4) . . . . ? C53 C54 C55 O8 -45.0(5) . . . . ? O9 C56 C57 C58 -89.1(4) . . . . ? O10 C56 C57 C58 84.9(4) . . . . ? O9 C56 C57 C61 93.4(4) . . . . ? O10 C56 C57 C61 -92.5(4) . . . . ? C61 C57 C58 C59 3.4(6) . . . . ? C56 C57 C58 C59 -174.2(4) . . . . ? C57 C58 C59 N10 -0.3(6) . . . . ? C60 N10 C59 C58 -2.7(6) . . . . ? C59 N10 C60 C61 2.6(6) . . . . ? N10 C60 C61 C57 0.4(6) . . . . ? N10 C60 C61 C62 179.3(4) . . . . ? C58 C57 C61 C60 -3.4(5) . . . . ? C56 C57 C61 C60 174.0(3) . . . . ? C58 C57 C61 C62 177.7(3) . . . . ? C56 C57 C61 C62 -4.9(5) . . . . ? C60 C61 C62 O11 -170.2(3) . . . . ? C57 C61 C62 O11 8.6(5) . . . . ? C60 C61 C62 O12 9.8(5) . . . . ? C57 C61 C62 O12 -171.4(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1A O10 0.85 2.05 2.892(3) 170.6 . O2 H2A O18 0.85 2.04 2.882(3) 169.8 1_455 O3 H3A O10 0.85 1.88 2.724(3) 173.1 . O4 H4A O13 0.85 2.18 3.023(3) 175.3 1_455 O13 H13A O7 0.85 1.86 2.652(4) 153.6 1_655 O13 H13B O17 0.85 2.37 3.037(6) 135.2 . O13 H13B O15 0.85 2.40 2.853(4) 114.0 . O14 H14A O3 0.85 1.92 2.750(3) 166.5 . O14 H14B O20 0.85 1.98 2.784(4) 156.6 1_565 O15 H15B O11 0.85 1.98 2.799(4) 161.8 . O16 H16A O9 0.85 1.90 2.735(4) 168.1 . O16 H16B O14 0.85 2.25 2.895(4) 133.0 . O17 H17A O12 0.85 1.94 2.790(6) 177.3 . O17 H17A O11 0.85 2.88 3.499(5) 131.4 . O18 H18A O12 0.85 1.92 2.743(4) 164.1 . O18 H18B O22 0.85 1.94 2.777(5) 167.9 1_645 O19 H19A O14 0.85 2.18 3.008(4) 166.3 1_545 O19 H19B O16 0.85 2.15 2.882(4) 144.8 2_765 O20 H20B N10 0.85 2.11 2.951(5) 168.3 . O20 H20A O21 0.85 2.31 2.849(7) 121.1 1_545 O21 H21A O15 0.85 2.51 3.061(7) 123.0 . O22 H22A O21 0.85 2.49 2.965(8) 116.0 1_455 O22 H22B O8 0.85 2.64 3.322(7) 137.8 . O23 H23A O17 0.85 2.43 3.085(11) 134.6 2_776 O24 H24A O7 0.85 2.68 3.253(7) 126.0 . O24 H24A O13 0.85 2.88 3.680(10) 157.3 1_455 O25 H25A O8 0.85 1.99 2.701(10) 140.0 . O25 H25A O23 0.85 2.35 2.845(16) 117.3 . O25 H25B O17 0.85 2.04 2.743(18) 139.3 2_776 _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.619 _refine_diff_density_min -0.488 _refine_diff_density_rms 0.070 # Attachment '785513.cif' data_compound2 _database_code_depnum_ccdc_archive 'CCDC 785513' #TrackingRef '785513.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C62 H65 Cu4 N10 O23.50' _chemical_formula_weight 1580.40 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)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.5404(4) _cell_length_b 13.6621(3) _cell_length_c 26.2612(5) _cell_angle_alpha 90.00 _cell_angle_beta 108.9330(10) _cell_angle_gamma 90.00 _cell_volume 6631.5(2) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 7828 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 23.70 _exptl_crystal_description sheet _exptl_crystal_colour blue-green _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.583 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3244 _exptl_absorpt_coefficient_mu 1.353 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7551 _exptl_absorpt_correction_T_max 0.9605 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 25530 _diffrn_reflns_av_R_equivalents 0.0317 _diffrn_reflns_av_sigmaI/netI 0.0407 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.40 _diffrn_reflns_theta_max 23.77 _reflns_number_total 10012 _reflns_number_gt 7582 _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, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0727P)^2^+15.3315P] 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 10012 _refine_ls_number_parameters 911 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0722 _refine_ls_R_factor_gt 0.0504 _refine_ls_wR_factor_ref 0.1531 _refine_ls_wR_factor_gt 0.1395 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_restrained_S_all 1.066 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.0441(3) 0.6951(4) 0.1310(2) 0.0490(15) Uani 1 1 d . . . H1 H 0.0768 0.6925 0.1120 0.059 Uiso 1 1 calc R . . C2 C -0.0292(4) 0.7006(5) 0.1016(3) 0.0616(18) Uani 1 1 d . . . H2 H -0.0447 0.7027 0.0642 0.074 Uiso 1 1 calc R . . C3 C -0.0770(3) 0.7027(5) 0.1287(3) 0.0620(19) Uani 1 1 d . . . H3 H -0.1263 0.7051 0.1099 0.074 Uiso 1 1 calc R . . C4 C -0.0525(3) 0.7012(4) 0.1855(3) 0.0514(16) Uani 1 1 d . . . C5 C -0.0984(3) 0.7041(5) 0.2182(4) 0.063(2) Uani 1 1 d . . . H5 H -0.1483 0.7066 0.2016 0.076 Uiso 1 1 calc R . . C6 C -0.0720(3) 0.7033(5) 0.2720(4) 0.062(2) Uani 1 1 d . . . H6 H -0.1036 0.7052 0.2919 0.075 Uiso 1 1 calc R . . C7 C 0.0051(3) 0.6997(4) 0.2995(3) 0.0474(15) Uani 1 1 d . . . C8 C 0.0379(4) 0.6983(4) 0.3559(3) 0.0597(18) Uani 1 1 d . . . H8 H 0.0096 0.7019 0.3782 0.072 Uiso 1 1 calc R . . C9 C 0.1105(4) 0.6919(4) 0.3774(3) 0.0529(16) Uani 1 1 d . . . H9 H 0.1325 0.6936 0.4145 0.064 Uiso 1 1 calc R . . C10 C 0.1524(3) 0.6826(4) 0.3435(2) 0.0420(13) Uani 1 1 d . . . H10 H 0.2022 0.6750 0.3590 0.050 Uiso 1 1 calc R . . C11 C 0.0225(3) 0.6963(4) 0.2113(2) 0.0371(13) Uani 1 1 d . . . C12 C 0.0515(3) 0.6938(3) 0.2689(2) 0.0363(12) Uani 1 1 d . . . C13 C 0.3038(4) 0.5449(5) 0.1065(3) 0.0542(16) Uani 1 1 d . . . H13 H 0.2535 0.5466 0.0943 0.065 Uiso 1 1 calc R . . C14 C 0.3401(5) 0.5372(5) 0.0688(3) 0.070(2) Uani 1 1 d . . . H14 H 0.3143 0.5337 0.0323 0.084 Uiso 1 1 calc R . . C15 C 0.4131(5) 0.5349(5) 0.0863(3) 0.071(2) Uani 1 1 d . . . H15 H 0.4376 0.5303 0.0613 0.086 Uiso 1 1 calc R . . C16 C 0.4525(4) 0.5393(4) 0.1410(3) 0.0533(17) Uani 1 1 d . . . C17 C 0.5295(4) 0.5374(5) 0.1648(4) 0.069(2) Uani 1 1 d . . . H17 H 0.5579 0.5353 0.1425 0.083 Uiso 1 1 calc R . . C18 C 0.5618(4) 0.5386(5) 0.2180(4) 0.067(2) Uani 1 1 d . . . H18 H 0.6121 0.5370 0.2315 0.080 Uiso 1 1 calc R . . C19 C 0.5219(3) 0.5422(4) 0.2548(3) 0.0455(15) Uani 1 1 d . . . C20 C 0.5524(3) 0.5398(4) 0.3105(3) 0.0577(18) Uani 1 1 d . . . H20 H 0.6024 0.5378 0.3265 0.069 Uiso 1 1 calc R . . C21 C 0.5083(3) 0.5403(4) 0.3420(3) 0.0532(16) Uani 1 1 d . . . H21 H 0.5279 0.5386 0.3793 0.064 Uiso 1 1 calc R . . C22 C 0.4336(3) 0.5436(4) 0.3169(2) 0.0415(13) Uani 1 1 d . . . H22 H 0.4042 0.5433 0.3386 0.050 Uiso 1 1 calc R . . C23 C 0.4110(3) 0.5457(4) 0.1765(2) 0.0385(13) Uani 1 1 d . . . C24 C 0.4458(3) 0.5456(3) 0.2331(2) 0.0366(13) Uani 1 1 d . . . C25 C 0.0871(3) 0.4490(4) 0.1780(2) 0.0421(13) Uani 1 1 d . . . H25 H 0.1182 0.4489 0.1577 0.051 Uiso 1 1 calc R . . C26 C 0.0130(3) 0.4518(4) 0.1503(3) 0.0541(16) Uani 1 1 d . . . H26 H -0.0042 0.4529 0.1129 0.065 Uiso 1 1 calc R . . C27 C -0.0337(3) 0.4530(4) 0.1794(3) 0.0525(16) Uani 1 1 d . . . H27 H -0.0834 0.4545 0.1618 0.063 Uiso 1 1 calc R . . C28 C -0.0062(3) 0.4518(4) 0.2359(3) 0.0439(15) Uani 1 1 d . . . C29 C -0.0491(3) 0.4546(4) 0.2704(3) 0.0550(17) Uani 1 1 d . . . H29 H -0.0992 0.4572 0.2554 0.066 Uiso 1 1 calc R . . C30 C -0.0191(3) 0.4536(4) 0.3240(3) 0.0537(17) Uani 1 1 d . . . H30 H -0.0489 0.4561 0.3453 0.064 Uiso 1 1 calc R . . C31 C 0.0579(3) 0.4487(4) 0.3495(3) 0.0447(14) Uani 1 1 d . . . C32 C 0.0931(3) 0.4468(4) 0.4049(3) 0.0552(16) Uani 1 1 d . . . H32 H 0.0664 0.4497 0.4285 0.066 Uiso 1 1 calc R . . C33 C 0.1666(4) 0.4409(5) 0.4246(3) 0.0552(16) Uani 1 1 d . . . H33 H 0.1901 0.4407 0.4615 0.066 Uiso 1 1 calc R . . C34 C 0.2063(3) 0.4351(4) 0.3893(2) 0.0444(14) Uani 1 1 d . . . H34 H 0.2564 0.4301 0.4032 0.053 Uiso 1 1 calc R . . C35 C 0.0698(3) 0.4475(3) 0.2596(2) 0.0342(12) Uani 1 1 d . . . C36 C 0.1011(3) 0.4445(3) 0.3164(2) 0.0346(12) Uani 1 1 d . . . C37 C 0.3664(3) 0.2953(4) 0.1584(2) 0.0444(14) Uani 1 1 d . . . H37 H 0.3163 0.2961 0.1427 0.053 Uiso 1 1 calc R . . C38 C 0.4091(4) 0.2873(5) 0.1250(3) 0.0541(16) Uani 1 1 d . . . H38 H 0.3878 0.2829 0.0879 0.065 Uiso 1 1 calc R . . C39 C 0.4823(4) 0.2858(4) 0.1477(3) 0.0516(16) Uani 1 1 d . . . H39 H 0.5112 0.2818 0.1257 0.062 Uiso 1 1 calc R . . C40 C 0.5145(3) 0.2902(4) 0.2030(2) 0.0400(13) Uani 1 1 d . . . C41 C 0.5904(3) 0.2870(4) 0.2308(3) 0.0520(17) Uani 1 1 d . . . H41 H 0.6221 0.2825 0.2110 0.062 Uiso 1 1 calc R . . C42 C 0.6175(3) 0.2904(4) 0.2848(3) 0.0477(15) Uani 1 1 d . . . H42 H 0.6674 0.2897 0.3015 0.057 Uiso 1 1 calc R . . C43 C 0.5707(3) 0.2952(4) 0.3173(2) 0.0404(13) Uani 1 1 d . . . C44 C 0.5942(3) 0.2980(4) 0.3729(3) 0.0513(15) Uani 1 1 d . . . H44 H 0.6434 0.2955 0.3921 0.062 Uiso 1 1 calc R . . C45 C 0.5447(3) 0.3045(5) 0.3999(3) 0.0557(16) Uani 1 1 d . . . H45 H 0.5598 0.3061 0.4373 0.067 Uiso 1 1 calc R . . C46 C 0.4719(3) 0.3085(4) 0.3701(2) 0.0463(14) Uani 1 1 d . . . H46 H 0.4388 0.3143 0.3886 0.056 Uiso 1 1 calc R . . C47 C 0.4676(3) 0.2963(3) 0.2334(2) 0.0339(12) Uani 1 1 d . . . C48 C 0.4959(3) 0.2987(3) 0.2910(2) 0.0312(11) Uani 1 1 d . . . C49 C 0.2111(3) 0.8924(4) 0.2090(2) 0.0400(13) Uani 1 1 d . . . H49 H 0.1952 0.8686 0.1740 0.048 Uiso 1 1 calc R . . C50 C 0.2285(2) 0.9924(4) 0.2169(2) 0.0349(12) Uani 1 1 d . . . C51 C 0.2189(3) 1.0518(4) 0.1668(2) 0.0453(14) Uani 1 1 d . . . C52 C 0.2518(2) 1.0276(4) 0.2691(2) 0.0343(12) Uani 1 1 d . . . C53 C 0.2750(2) 1.1343(4) 0.2830(2) 0.0366(13) Uani 1 1 d . . . C54 C 0.2589(3) 0.9626(4) 0.3103(2) 0.0382(13) Uani 1 1 d . . . H54 H 0.2761 0.9839 0.3459 0.046 Uiso 1 1 calc R . . C55 C 0.2408(3) 0.8658(4) 0.2991(2) 0.0389(13) Uani 1 1 d . . . H55 H 0.2457 0.8232 0.3277 0.047 Uiso 1 1 calc R . . C56 C 0.5570(3) 0.7653(6) 0.5084(3) 0.0590(17) Uani 1 1 d . . . H56 H 0.6035 0.7860 0.5277 0.071 Uiso 1 1 calc R . . C57 C 0.5024(3) 0.8347(5) 0.4934(2) 0.0528(16) Uani 1 1 d . . . H57 H 0.5122 0.8998 0.5035 0.063 Uiso 1 1 calc R . . C58 C 0.4324(3) 0.8059(4) 0.4628(2) 0.0412(13) Uani 1 1 d . . . C59 C 0.3718(3) 0.8805(5) 0.4481(2) 0.0486(15) Uani 1 1 d . . . C60 C 0.4209(3) 0.7079(4) 0.4489(2) 0.0422(13) Uani 1 1 d . . . C61 C 0.3514(3) 0.6656(4) 0.4108(3) 0.0467(14) Uani 1 1 d . . . C62 C 0.4788(3) 0.6434(5) 0.4668(2) 0.0499(15) Uani 1 1 d . . . H62 H 0.4706 0.5776 0.4578 0.060 Uiso 1 1 calc R . . Cu1 Cu 0.17365(3) 0.67184(4) 0.23345(2) 0.03107(18) Uani 1 1 d . . . Cu2 Cu 0.29638(3) 0.56566(4) 0.21856(2) 0.03020(17) Uani 1 1 d . . . Cu3 Cu 0.22066(3) 0.42763(4) 0.27873(2) 0.03093(17) Uani 1 1 d . . . Cu4 Cu 0.34406(3) 0.32417(4) 0.26661(2) 0.03049(17) Uani 1 1 d . . . N1 N 0.0705(2) 0.6933(3) 0.18402(18) 0.0370(10) Uani 1 1 d . . . N2 N 0.1243(2) 0.6843(3) 0.29012(18) 0.0339(10) Uani 1 1 d . . . N3 N 0.3379(2) 0.5497(3) 0.15860(18) 0.0365(10) Uani 1 1 d . . . N4 N 0.4024(2) 0.5470(3) 0.26435(17) 0.0323(10) Uani 1 1 d . . . N5 N 0.1159(2) 0.4464(3) 0.23007(18) 0.0355(10) Uani 1 1 d . . . N6 N 0.1745(2) 0.4365(3) 0.33634(18) 0.0362(10) Uani 1 1 d . . . N7 N 0.3943(2) 0.3018(3) 0.21096(17) 0.0316(9) Uani 1 1 d . . . N8 N 0.4468(2) 0.3047(3) 0.31745(17) 0.0321(10) Uani 1 1 d . . . N9 N 0.2163(2) 0.8301(3) 0.24908(18) 0.0357(10) Uani 1 1 d . . . N10 N 0.5465(3) 0.6710(5) 0.4967(2) 0.0649(16) Uani 1 1 d . . . O1 O 0.25408(16) 0.5880(2) 0.27526(13) 0.0286(7) Uani 1 1 d . . . H1C H 0.2811 0.6157 0.3037 0.034 Uiso 1 1 d R . . O2 O 0.20952(18) 0.6310(3) 0.17661(14) 0.0418(9) Uani 1 1 d . . . H2C H 0.2178 0.6722 0.1551 0.050 Uiso 1 1 d R . . O3 O 0.26425(17) 0.4080(2) 0.22220(13) 0.0311(8) Uani 1 1 d . . . H3C H 0.2370 0.3758 0.1957 0.037 Uiso 1 1 d R . . O4 O 0.30819(17) 0.3653(2) 0.32390(13) 0.0328(8) Uani 1 1 d . . . H4C H 0.2963 0.3093 0.3323 0.039 Uiso 1 1 d R . . O5 O 0.2656(3) 1.0408(4) 0.1447(2) 0.0780(15) Uani 1 1 d . . . O6 O 0.1639(2) 1.1042(3) 0.15098(17) 0.0598(11) Uani 1 1 d . . . O7 O 0.2906(2) 1.1818(3) 0.24891(16) 0.0483(10) Uani 1 1 d . . . O8 O 0.2773(2) 1.1650(3) 0.32891(16) 0.0523(10) Uani 1 1 d . . . O9 O 0.3884(3) 0.9677(3) 0.4469(2) 0.0737(14) Uani 1 1 d . . . O10 O 0.3095(2) 0.8484(3) 0.44036(19) 0.0644(12) Uani 1 1 d . . . O11 O 0.3371(2) 0.6895(3) 0.36325(16) 0.0540(11) Uani 1 1 d . . . O12 O 0.3163(3) 0.6082(4) 0.4302(2) 0.0802(15) Uani 1 1 d . . . O1W O 0.1866(3) 0.3007(3) 0.1349(2) 0.0793(15) Uani 1 1 d . . . H1A H 0.1648 0.3065 0.1013 0.095 Uiso 1 1 d R . . H1B H 0.1725 0.2476 0.1452 0.095 Uiso 1 1 d R . . O2W O 0.2832(3) 0.1101(4) 0.43019(18) 0.0728(13) Uani 1 1 d . . . H2A H 0.2868 0.1323 0.4009 0.087 Uiso 1 1 d R . . H2B H 0.3184 0.0712 0.4435 0.087 Uiso 1 1 d R . . O3W O 0.3634(3) 0.4821(4) 0.5159(2) 0.0978(18) Uani 1 1 d . . . H3A H 0.3705 0.5337 0.5002 0.117 Uiso 1 1 d R . . H3B H 0.3815 0.4343 0.5038 0.117 Uiso 1 1 d R . . O4W O 0.2655(4) 0.7144(6) 0.5061(3) 0.125(2) Uani 1 1 d . . . H4A H 0.2867 0.7614 0.4962 0.150 Uiso 1 1 d R . . H4B H 0.2570 0.6703 0.4820 0.150 Uiso 1 1 d R . . O5W O 0.1843(3) 0.9506(4) 0.4260(2) 0.0876(16) Uani 1 1 d . . . H5A H 0.2027 1.0065 0.4362 0.105 Uiso 1 1 d R . . H5B H 0.2185 0.9122 0.4260 0.105 Uiso 1 1 d R . . O6W O 0.2699(4) 0.1275(5) 0.0537(2) 0.108(2) Uani 1 1 d . . . H6A H 0.2922 0.0981 0.0353 0.130 Uiso 1 1 d R . . H6B H 0.2635 0.0869 0.0762 0.130 Uiso 1 1 d R . . O7W O 0.1955(4) 0.7520(7) 0.5805(3) 0.154(3) Uani 1 1 d . . . H7A H 0.1648 0.7093 0.5824 0.185 Uiso 1 1 d R . . H7B H 0.1723 0.8014 0.5640 0.185 Uiso 1 1 d R . . O8W O 0.2240(5) 0.2008(5) 0.5015(4) 0.154(3) Uani 1 1 d . . . H8A H 0.2343 0.1839 0.4737 0.185 Uiso 1 1 d R . . H8B H 0.2597 0.1899 0.5297 0.185 Uiso 1 1 d R . . O9W O 0.1258(5) 0.3885(8) 0.0346(3) 0.184(4) Uani 1 1 d . . . H9A H 0.0852 0.4069 0.0367 0.221 Uiso 1 1 d R . . H9B H 0.1183 0.3722 0.0020 0.221 Uiso 1 1 d R . . O10W O 0.1215(5) 0.9120(6) 0.5028(3) 0.156(3) Uani 1 1 d . . . H10A H 0.1449 0.8780 0.4869 0.187 Uiso 1 1 d R . . H10B H 0.1034 0.9606 0.4827 0.187 Uiso 1 1 d R . . O11W O 0.0996(9) 0.0891(11) 0.0426(4) 0.143(6) Uani 0.50 1 d P . . O12W O 0.0026(8) 0.7964(13) 0.4723(6) 0.137(5) Uani 0.50 1 d P . . O13W O 0.0649(11) 0.8845(12) 0.0404(10) 0.193(9) Uani 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.048(3) 0.050(4) 0.043(4) 0.001(3) 0.006(3) 0.008(3) C2 0.055(4) 0.064(4) 0.052(4) 0.006(3) -0.002(3) 0.005(3) C3 0.038(3) 0.049(4) 0.083(5) 0.004(4) -0.001(3) 0.000(3) C4 0.030(3) 0.030(3) 0.091(5) 0.007(3) 0.016(3) 0.004(2) C5 0.030(3) 0.045(4) 0.116(7) 0.019(4) 0.028(4) 0.006(3) C6 0.041(3) 0.047(4) 0.117(7) 0.011(4) 0.051(4) 0.006(3) C7 0.050(3) 0.028(3) 0.082(5) 0.004(3) 0.045(3) 0.001(2) C8 0.078(5) 0.042(4) 0.086(5) 0.001(3) 0.063(4) 0.004(3) C9 0.074(4) 0.047(4) 0.048(4) -0.004(3) 0.035(3) -0.002(3) C10 0.048(3) 0.033(3) 0.050(4) -0.003(3) 0.022(3) -0.004(2) C11 0.028(3) 0.023(3) 0.062(4) 0.002(3) 0.018(3) -0.001(2) C12 0.033(3) 0.020(3) 0.060(4) -0.002(2) 0.021(3) 0.000(2) C13 0.058(4) 0.059(4) 0.049(4) 0.009(3) 0.021(3) 0.013(3) C14 0.113(6) 0.071(5) 0.039(4) 0.008(3) 0.043(4) 0.017(4) C15 0.111(6) 0.060(4) 0.076(5) 0.015(4) 0.075(5) 0.019(4) C16 0.069(4) 0.041(3) 0.073(5) 0.009(3) 0.055(4) 0.010(3) C17 0.069(5) 0.050(4) 0.124(7) 0.012(4) 0.079(5) 0.008(3) C18 0.041(4) 0.044(4) 0.131(7) 0.010(4) 0.048(4) 0.002(3) C19 0.032(3) 0.025(3) 0.085(5) 0.000(3) 0.026(3) -0.001(2) C20 0.029(3) 0.034(3) 0.096(6) -0.009(3) 0.002(3) 0.001(2) C21 0.044(3) 0.041(4) 0.060(4) -0.014(3) -0.002(3) 0.007(3) C22 0.034(3) 0.052(4) 0.035(3) -0.008(3) 0.006(2) 0.002(2) C23 0.044(3) 0.029(3) 0.056(4) 0.008(3) 0.035(3) 0.003(2) C24 0.029(3) 0.022(3) 0.063(4) -0.003(2) 0.020(3) -0.002(2) C25 0.037(3) 0.038(3) 0.046(4) -0.001(3) 0.006(3) -0.002(2) C26 0.054(4) 0.043(4) 0.050(4) 0.002(3) -0.003(3) 0.001(3) C27 0.035(3) 0.036(3) 0.072(5) -0.003(3) -0.003(3) 0.000(2) C28 0.027(3) 0.026(3) 0.076(5) -0.004(3) 0.013(3) -0.005(2) C29 0.027(3) 0.043(4) 0.098(6) -0.005(4) 0.025(3) -0.003(2) C30 0.037(3) 0.048(4) 0.089(5) -0.009(4) 0.038(3) -0.004(3) C31 0.046(3) 0.031(3) 0.069(4) 0.000(3) 0.036(3) -0.003(2) C32 0.062(4) 0.053(4) 0.067(5) -0.003(3) 0.044(4) -0.004(3) C33 0.070(4) 0.056(4) 0.046(4) 0.001(3) 0.027(3) 0.002(3) C34 0.040(3) 0.048(4) 0.045(4) 0.001(3) 0.013(3) 0.002(3) C35 0.030(3) 0.023(3) 0.052(4) 0.002(2) 0.016(2) -0.003(2) C36 0.029(3) 0.025(3) 0.054(4) 0.001(2) 0.019(2) -0.002(2) C37 0.055(3) 0.041(3) 0.038(3) -0.008(3) 0.016(3) -0.005(3) C38 0.073(4) 0.054(4) 0.042(4) -0.008(3) 0.028(3) -0.003(3) C39 0.072(4) 0.044(4) 0.056(4) -0.003(3) 0.045(3) 0.000(3) C40 0.051(3) 0.029(3) 0.053(4) -0.004(3) 0.034(3) -0.003(2) C41 0.047(3) 0.040(3) 0.090(5) 0.001(3) 0.049(4) 0.001(3) C42 0.035(3) 0.044(4) 0.073(5) 0.001(3) 0.029(3) 0.004(3) C43 0.037(3) 0.031(3) 0.056(4) 0.000(3) 0.019(3) 0.004(2) C44 0.036(3) 0.053(4) 0.057(4) 0.007(3) 0.005(3) 0.005(3) C45 0.055(4) 0.066(4) 0.046(4) 0.006(3) 0.015(3) 0.010(3) C46 0.042(3) 0.067(4) 0.036(3) 0.001(3) 0.019(3) 0.005(3) C47 0.040(3) 0.019(3) 0.051(3) -0.001(2) 0.026(3) -0.001(2) C48 0.030(3) 0.025(3) 0.042(3) 0.000(2) 0.017(2) 0.002(2) C49 0.029(3) 0.047(3) 0.046(3) -0.003(3) 0.015(2) 0.000(2) C50 0.025(2) 0.035(3) 0.051(4) 0.008(3) 0.020(2) 0.002(2) C51 0.038(3) 0.051(4) 0.050(4) 0.004(3) 0.017(3) 0.000(3) C52 0.023(2) 0.040(3) 0.043(3) 0.000(3) 0.016(2) 0.001(2) C53 0.023(2) 0.037(3) 0.053(4) 0.002(3) 0.017(2) 0.001(2) C54 0.037(3) 0.037(3) 0.040(3) -0.003(3) 0.012(2) -0.004(2) C55 0.038(3) 0.036(3) 0.042(3) 0.003(3) 0.010(2) -0.008(2) C56 0.041(3) 0.086(5) 0.046(4) -0.003(4) 0.010(3) -0.009(3) C57 0.049(3) 0.068(4) 0.041(4) -0.007(3) 0.014(3) -0.016(3) C58 0.046(3) 0.048(3) 0.031(3) -0.001(3) 0.016(2) -0.006(3) C59 0.051(4) 0.058(4) 0.037(3) -0.009(3) 0.015(3) -0.004(3) C60 0.043(3) 0.056(4) 0.028(3) -0.001(3) 0.012(2) -0.003(3) C61 0.046(3) 0.043(4) 0.045(4) -0.004(3) 0.006(3) -0.001(3) C62 0.044(3) 0.062(4) 0.043(4) 0.001(3) 0.013(3) 0.002(3) Cu1 0.0242(3) 0.0353(4) 0.0351(4) -0.0012(3) 0.0116(3) 0.0014(2) Cu2 0.0254(3) 0.0373(4) 0.0304(4) 0.0008(3) 0.0124(3) 0.0022(2) Cu3 0.0246(3) 0.0353(4) 0.0354(4) 0.0005(3) 0.0131(3) 0.0004(2) Cu4 0.0283(3) 0.0319(4) 0.0349(4) -0.0021(3) 0.0153(3) 0.0005(2) N1 0.028(2) 0.038(3) 0.042(3) -0.003(2) 0.008(2) 0.0032(18) N2 0.031(2) 0.027(2) 0.045(3) -0.003(2) 0.015(2) -0.0016(17) N3 0.035(2) 0.040(3) 0.039(3) 0.004(2) 0.017(2) 0.0034(19) N4 0.028(2) 0.032(2) 0.039(3) -0.0025(19) 0.0137(19) -0.0001(17) N5 0.031(2) 0.033(2) 0.042(3) -0.001(2) 0.012(2) 0.0006(18) N6 0.031(2) 0.034(2) 0.045(3) 0.001(2) 0.015(2) 0.0013(18) N7 0.035(2) 0.026(2) 0.038(3) -0.0049(19) 0.0166(19) -0.0031(17) N8 0.032(2) 0.035(2) 0.033(3) 0.0002(19) 0.0165(19) 0.0030(18) N9 0.029(2) 0.031(2) 0.048(3) 0.005(2) 0.013(2) 0.0002(18) N10 0.047(3) 0.091(5) 0.055(4) 0.006(3) 0.014(3) 0.013(3) O1 0.0258(16) 0.0329(19) 0.0270(18) -0.0038(15) 0.0084(14) 0.0003(14) O2 0.0350(19) 0.058(2) 0.036(2) 0.0091(18) 0.0172(16) 0.0148(17) O3 0.0287(17) 0.0334(19) 0.0320(19) -0.0041(15) 0.0108(14) -0.0019(14) O4 0.0304(17) 0.037(2) 0.0342(19) 0.0003(16) 0.0154(15) 0.0032(15) O5 0.081(3) 0.102(4) 0.072(3) 0.029(3) 0.052(3) 0.027(3) O6 0.051(3) 0.073(3) 0.052(3) 0.016(2) 0.013(2) 0.010(2) O7 0.061(2) 0.035(2) 0.057(3) -0.0003(19) 0.030(2) -0.0144(18) O8 0.075(3) 0.043(2) 0.047(3) -0.006(2) 0.032(2) -0.011(2) O9 0.078(3) 0.051(3) 0.083(4) 0.002(3) 0.014(3) -0.005(2) O10 0.052(3) 0.067(3) 0.078(3) -0.006(2) 0.026(2) 0.002(2) O11 0.051(2) 0.067(3) 0.037(3) -0.011(2) 0.0039(19) -0.002(2) O12 0.064(3) 0.080(4) 0.083(4) 0.022(3) 0.005(3) -0.023(3) O1W 0.092(4) 0.057(3) 0.072(3) -0.006(3) 0.003(3) -0.004(3) O2W 0.087(3) 0.080(3) 0.054(3) 0.003(3) 0.027(3) 0.005(3) O3W 0.115(5) 0.093(4) 0.106(5) 0.025(3) 0.064(4) 0.025(4) O4W 0.132(6) 0.158(6) 0.101(5) 0.021(5) 0.060(4) -0.004(5) O5W 0.060(3) 0.087(4) 0.112(5) -0.008(3) 0.022(3) 0.005(3) O6W 0.143(6) 0.115(5) 0.083(4) 0.026(4) 0.061(4) 0.029(4) O7W 0.153(7) 0.203(9) 0.138(6) -0.054(6) 0.090(6) -0.059(6) O8W 0.173(8) 0.135(6) 0.191(8) -0.064(6) 0.112(7) -0.040(6) O9W 0.136(7) 0.304(13) 0.107(6) 0.043(7) 0.031(5) 0.016(8) O10W 0.168(8) 0.172(8) 0.147(7) 0.034(6) 0.077(6) 0.022(6) O11W 0.195(15) 0.159(13) 0.031(6) -0.006(7) -0.024(7) -0.063(11) O12W 0.115(11) 0.205(16) 0.104(10) -0.019(10) 0.052(9) -0.018(11) O13W 0.190(18) 0.110(12) 0.32(3) 0.031(15) 0.142(18) 0.042(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.318(7) . ? C1 C2 1.391(8) . ? C1 H1 0.9300 . ? C2 C3 1.346(10) . ? C2 H2 0.9300 . ? C3 C4 1.412(10) . ? C3 H3 0.9300 . ? C4 C11 1.403(7) . ? C4 C5 1.430(10) . ? C5 C6 1.337(10) . ? C5 H5 0.9300 . ? C6 C7 1.445(9) . ? C6 H6 0.9300 . ? C7 C12 1.395(7) . ? C7 C8 1.409(9) . ? C8 C9 1.347(9) . ? C8 H8 0.9300 . ? C9 C10 1.397(8) . ? C9 H9 0.9300 . ? C10 N2 1.330(7) . ? C10 H10 0.9300 . ? C11 N1 1.355(7) . ? C11 C12 1.432(8) . ? C12 N2 1.354(6) . ? C13 N3 1.315(7) . ? C13 C14 1.395(9) . ? C13 H13 0.9300 . ? C14 C15 1.351(10) . ? C14 H14 0.9300 . ? C15 C16 1.393(10) . ? C15 H15 0.9300 . ? C16 C17 1.430(10) . ? C16 C23 1.423(7) . ? C17 C18 1.332(10) . ? C17 H17 0.9300 . ? C18 C19 1.428(9) . ? C18 H18 0.9300 . ? C19 C20 1.389(9) . ? C19 C24 1.410(7) . ? C20 C21 1.373(9) . ? C20 H20 0.9300 . ? C21 C22 1.392(8) . ? C21 H21 0.9300 . ? C22 N4 1.317(6) . ? C22 H22 0.9300 . ? C23 N3 1.352(7) . ? C23 C24 1.420(8) . ? C24 N4 1.359(6) . ? C25 N5 1.300(7) . ? C25 C26 1.393(8) . ? C25 H25 0.9300 . ? C26 C27 1.367(9) . ? C26 H26 0.9300 . ? C27 C28 1.406(9) . ? C27 H27 0.9300 . ? C28 C35 1.413(7) . ? C28 C29 1.420(9) . ? C29 C30 1.337(9) . ? C29 H29 0.9300 . ? C30 C31 1.438(8) . ? C30 H30 0.9300 . ? C31 C36 1.394(7) . ? C31 C32 1.394(9) . ? C32 C33 1.362(9) . ? C32 H32 0.9300 . ? C33 C34 1.390(8) . ? C33 H33 0.9300 . ? C34 N6 1.327(7) . ? C34 H34 0.9300 . ? C35 N5 1.367(6) . ? C35 C36 1.417(7) . ? C36 N6 1.364(6) . ? C37 N7 1.313(7) . ? C37 C38 1.396(8) . ? C37 H37 0.9300 . ? C38 C39 1.359(9) . ? C38 H38 0.9300 . ? C39 C40 1.383(8) . ? C39 H39 0.9300 . ? C40 C47 1.401(7) . ? C40 C41 1.425(8) . ? C41 C42 1.344(9) . ? C41 H41 0.9300 . ? C42 C43 1.440(8) . ? C42 H42 0.9300 . ? C43 C44 1.382(8) . ? C43 C48 1.400(7) . ? C44 C45 1.375(9) . ? C44 H44 0.9300 . ? C45 C46 1.383(8) . ? C45 H45 0.9300 . ? C46 N8 1.310(7) . ? C46 H46 0.9300 . ? C47 N7 1.363(6) . ? C47 C48 1.433(7) . ? C48 N8 1.357(6) . ? C49 N9 1.332(7) . ? C49 C50 1.406(7) . ? C49 H49 0.9300 . ? C50 C52 1.383(8) . ? C50 C51 1.505(8) . ? C51 O5 1.238(7) . ? C51 O6 1.246(7) . ? C52 C54 1.372(7) . ? C52 C53 1.534(7) . ? C53 O7 1.221(6) . ? C53 O8 1.264(6) . ? C54 C55 1.376(7) . ? C54 H54 0.9300 . ? C55 N9 1.336(7) . ? C55 H55 0.9300 . ? C56 N10 1.325(9) . ? C56 C57 1.385(9) . ? C56 H56 0.9300 . ? C57 C58 1.399(8) . ? C57 H57 0.9300 . ? C58 C60 1.388(8) . ? C58 C59 1.513(8) . ? C59 O9 1.237(7) . ? C59 O10 1.248(7) . ? C60 C62 1.390(8) . ? C60 C61 1.516(8) . ? C61 O11 1.233(7) . ? C61 O12 1.253(7) . ? C62 N10 1.354(8) . ? C62 H62 0.9300 . ? Cu1 O2 1.926(3) . ? Cu1 O1 1.967(3) . ? Cu1 N2 2.027(4) . ? Cu1 N1 2.033(4) . ? Cu1 N9 2.305(4) . ? Cu1 Cu2 2.9356(8) . ? Cu2 O2 1.918(3) . ? Cu2 O1 1.947(3) . ? Cu2 N3 2.004(4) . ? Cu2 N4 2.045(4) . ? Cu2 O3 2.254(3) . ? Cu3 O4 1.934(3) . ? Cu3 O3 1.955(3) . ? Cu3 N6 2.000(4) . ? Cu3 N5 2.047(4) . ? Cu3 O1 2.296(3) . ? Cu3 Cu4 2.9002(8) . ? Cu4 O4 1.938(3) . ? Cu4 O3 1.981(3) . ? Cu4 N7 2.030(4) . ? Cu4 N8 2.035(4) . ? Cu4 O7 2.186(4) 1_545 ? O1 H1C 0.8501 . ? O2 H2C 0.8501 . ? O3 H3C 0.8499 . ? O4 H4C 0.8500 . ? O7 Cu4 2.186(4) 1_565 ? O1W H1A 0.8500 . ? O1W H1B 0.8500 . ? O2W H2A 0.8500 . ? O2W H2B 0.8500 . ? O3W H3A 0.8499 . ? O3W H3B 0.8500 . ? O4W H4A 0.8501 . ? O4W H4B 0.8501 . ? O5W H5A 0.8498 . ? O5W H5B 0.8501 . ? O6W H6A 0.8500 . ? O6W H6B 0.8501 . ? O7W H7A 0.8500 . ? O7W H7B 0.8500 . ? O8W H8A 0.8499 . ? O8W H8B 0.8500 . ? O9W H9A 0.8500 . ? O9W H9B 0.8500 . ? O10W H10A 0.8501 . ? O10W H10B 0.8499 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 124.5(6) . . ? N1 C1 H1 117.7 . . ? C2 C1 H1 117.7 . . ? C3 C2 C1 118.3(7) . . ? C3 C2 H2 120.8 . . ? C1 C2 H2 120.8 . . ? C2 C3 C4 120.2(6) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C11 C4 C3 117.0(6) . . ? C11 C4 C5 118.1(6) . . ? C3 C4 C5 124.9(6) . . ? C6 C5 C4 122.1(6) . . ? C6 C5 H5 118.9 . . ? C4 C5 H5 118.9 . . ? C5 C6 C7 120.8(6) . . ? C5 C6 H6 119.6 . . ? C7 C6 H6 119.6 . . ? C12 C7 C8 116.4(5) . . ? C12 C7 C6 118.7(6) . . ? C8 C7 C6 124.8(6) . . ? C9 C8 C7 119.9(5) . . ? C9 C8 H8 120.0 . . ? C7 C8 H8 120.0 . . ? C8 C9 C10 119.6(6) . . ? C8 C9 H9 120.2 . . ? C10 C9 H9 120.2 . . ? N2 C10 C9 122.8(6) . . ? N2 C10 H10 118.6 . . ? C9 C10 H10 118.6 . . ? N1 C11 C4 122.7(6) . . ? N1 C11 C12 117.0(4) . . ? C4 C11 C12 120.3(5) . . ? N2 C12 C7 124.0(6) . . ? N2 C12 C11 116.1(5) . . ? C7 C12 C11 119.9(5) . . ? N3 C13 C14 122.6(6) . . ? N3 C13 H13 118.7 . . ? C14 C13 H13 118.7 . . ? C15 C14 C13 119.0(7) . . ? C15 C14 H14 120.5 . . ? C13 C14 H14 120.5 . . ? C14 C15 C16 121.1(6) . . ? C14 C15 H15 119.4 . . ? C16 C15 H15 119.4 . . ? C15 C16 C17 126.9(6) . . ? C15 C16 C23 115.9(6) . . ? C17 C16 C23 117.1(7) . . ? C18 C17 C16 122.2(6) . . ? C18 C17 H17 118.9 . . ? C16 C17 H17 118.9 . . ? C17 C18 C19 122.2(6) . . ? C17 C18 H18 118.9 . . ? C19 C18 H18 118.9 . . ? C20 C19 C24 117.6(5) . . ? C20 C19 C18 124.8(6) . . ? C24 C19 C18 117.5(6) . . ? C21 C20 C19 119.6(5) . . ? C21 C20 H20 120.2 . . ? C19 C20 H20 120.2 . . ? C20 C21 C22 118.8(6) . . ? C20 C21 H21 120.6 . . ? C22 C21 H21 120.6 . . ? N4 C22 C21 123.7(6) . . ? N4 C22 H22 118.2 . . ? C21 C22 H22 118.2 . . ? N3 C23 C24 117.2(4) . . ? N3 C23 C16 122.5(6) . . ? C24 C23 C16 120.3(5) . . ? N4 C24 C23 116.8(4) . . ? N4 C24 C19 122.6(5) . . ? C23 C24 C19 120.6(5) . . ? N5 C25 C26 124.9(6) . . ? N5 C25 H25 117.5 . . ? C26 C25 H25 117.5 . . ? C27 C26 C25 118.6(6) . . ? C27 C26 H26 120.7 . . ? C25 C26 H26 120.7 . . ? C26 C27 C28 119.6(5) . . ? C26 C27 H27 120.2 . . ? C28 C27 H27 120.2 . . ? C27 C28 C35 116.9(5) . . ? C27 C28 C29 124.8(5) . . ? C35 C28 C29 118.3(6) . . ? C30 C29 C28 121.5(5) . . ? C30 C29 H29 119.3 . . ? C28 C29 H29 119.3 . . ? C29 C30 C31 121.8(6) . . ? C29 C30 H30 119.1 . . ? C31 C30 H30 119.1 . . ? C36 C31 C32 117.3(5) . . ? C36 C31 C30 117.7(6) . . ? C32 C31 C30 125.0(5) . . ? C33 C32 C31 119.9(5) . . ? C33 C32 H32 120.1 . . ? C31 C32 H32 120.1 . . ? C32 C33 C34 120.0(6) . . ? C32 C33 H33 120.0 . . ? C34 C33 H33 120.0 . . ? N6 C34 C33 121.6(5) . . ? N6 C34 H34 119.2 . . ? C33 C34 H34 119.2 . . ? N5 C35 C28 122.8(5) . . ? N5 C35 C36 117.3(4) . . ? C28 C35 C36 119.8(5) . . ? N6 C36 C31 122.5(5) . . ? N6 C36 C35 116.6(4) . . ? C31 C36 C35 120.9(5) . . ? N7 C37 C38 122.4(6) . . ? N7 C37 H37 118.8 . . ? C38 C37 H37 118.8 . . ? C39 C38 C37 119.0(6) . . ? C39 C38 H38 120.5 . . ? C37 C38 H38 120.5 . . ? C38 C39 C40 121.0(5) . . ? C38 C39 H39 119.5 . . ? C40 C39 H39 119.5 . . ? C39 C40 C47 116.2(5) . . ? C39 C40 C41 125.4(5) . . ? C47 C40 C41 118.3(5) . . ? C42 C41 C40 121.8(5) . . ? C42 C41 H41 119.1 . . ? C40 C41 H41 119.1 . . ? C41 C42 C43 121.2(5) . . ? C41 C42 H42 119.4 . . ? C43 C42 H42 119.4 . . ? C44 C43 C48 117.1(5) . . ? C44 C43 C42 124.8(5) . . ? C48 C43 C42 118.1(5) . . ? C43 C44 C45 119.9(5) . . ? C43 C44 H44 120.0 . . ? C45 C44 H44 120.0 . . ? C46 C45 C44 118.5(6) . . ? C46 C45 H45 120.8 . . ? C44 C45 H45 120.8 . . ? N8 C46 C45 124.0(5) . . ? N8 C46 H46 118.0 . . ? C45 C46 H46 118.0 . . ? N7 C47 C40 123.2(5) . . ? N7 C47 C48 116.6(4) . . ? C40 C47 C48 120.2(5) . . ? N8 C48 C43 123.3(5) . . ? N8 C48 C47 116.5(4) . . ? C43 C48 C47 120.3(5) . . ? N9 C49 C50 123.5(5) . . ? N9 C49 H49 118.2 . . ? C50 C49 H49 118.2 . . ? C52 C50 C49 118.1(5) . . ? C52 C50 C51 125.9(5) . . ? C49 C50 C51 116.0(5) . . ? O5 C51 O6 126.9(6) . . ? O5 C51 C50 116.4(5) . . ? O6 C51 C50 116.7(5) . . ? C54 C52 C50 118.2(5) . . ? C54 C52 C53 118.8(5) . . ? C50 C52 C53 122.9(5) . . ? O7 C53 O8 125.6(5) . . ? O7 C53 C52 117.1(5) . . ? O8 C53 C52 117.3(5) . . ? C55 C54 C52 120.0(5) . . ? C55 C54 H54 120.0 . . ? C52 C54 H54 120.0 . . ? N9 C55 C54 123.2(5) . . ? N9 C55 H55 118.4 . . ? C54 C55 H55 118.4 . . ? N10 C56 C57 123.5(6) . . ? N10 C56 H56 118.2 . . ? C57 C56 H56 118.2 . . ? C56 C57 C58 119.4(6) . . ? C56 C57 H57 120.3 . . ? C58 C57 H57 120.3 . . ? C60 C58 C57 117.8(6) . . ? C60 C58 C59 122.4(5) . . ? C57 C58 C59 119.7(5) . . ? O9 C59 O10 125.8(6) . . ? O9 C59 C58 117.7(5) . . ? O10 C59 C58 116.5(6) . . ? C62 C60 C58 118.6(5) . . ? C62 C60 C61 116.0(5) . . ? C58 C60 C61 125.1(5) . . ? O11 C61 O12 127.2(6) . . ? O11 C61 C60 115.3(5) . . ? O12 C61 C60 117.4(6) . . ? N10 C62 C60 123.6(6) . . ? N10 C62 H62 118.2 . . ? C60 C62 H62 118.2 . . ? O2 Cu1 O1 80.68(14) . . ? O2 Cu1 N2 166.68(16) . . ? O1 Cu1 N2 97.10(15) . . ? O2 Cu1 N1 94.66(16) . . ? O1 Cu1 N1 152.54(16) . . ? N2 Cu1 N1 81.22(17) . . ? O2 Cu1 N9 102.03(16) . . ? O1 Cu1 N9 105.64(14) . . ? N2 Cu1 N9 91.22(16) . . ? N1 Cu1 N9 101.81(16) . . ? O2 Cu1 Cu2 40.10(10) . . ? O1 Cu1 Cu2 41.16(9) . . ? N2 Cu1 Cu2 138.04(12) . . ? N1 Cu1 Cu2 132.02(12) . . ? N9 Cu1 Cu2 102.90(10) . . ? O2 Cu2 O1 81.39(14) . . ? O2 Cu2 N3 96.18(16) . . ? O1 Cu2 N3 176.93(15) . . ? O2 Cu2 N4 159.11(16) . . ? O1 Cu2 N4 99.78(15) . . ? N3 Cu2 N4 81.81(17) . . ? O2 Cu2 O3 105.19(14) . . ? O1 Cu2 O3 85.64(12) . . ? N3 Cu2 O3 96.84(15) . . ? N4 Cu2 O3 95.68(14) . . ? O2 Cu2 Cu1 40.32(10) . . ? O1 Cu2 Cu1 41.66(9) . . ? N3 Cu2 Cu1 135.64(12) . . ? N4 Cu2 Cu1 134.29(12) . . ? O3 Cu2 Cu1 102.45(8) . . ? O4 Cu3 O3 83.63(13) . . ? O4 Cu3 N6 95.07(15) . . ? O3 Cu3 N6 175.56(15) . . ? O4 Cu3 N5 160.76(15) . . ? O3 Cu3 N5 97.87(16) . . ? N6 Cu3 N5 81.95(17) . . ? O4 Cu3 O1 103.77(13) . . ? O3 Cu3 O1 84.31(12) . . ? N6 Cu3 O1 100.13(14) . . ? N5 Cu3 O1 95.46(14) . . ? O4 Cu3 Cu4 41.54(9) . . ? O3 Cu3 Cu4 42.89(9) . . ? N6 Cu3 Cu4 135.00(12) . . ? N5 Cu3 Cu4 133.72(12) . . ? O1 Cu3 Cu4 101.74(8) . . ? O4 Cu4 O3 82.84(13) . . ? O4 Cu4 N7 169.57(15) . . ? O3 Cu4 N7 97.76(15) . . ? O4 Cu4 N8 93.25(15) . . ? O3 Cu4 N8 151.88(15) . . ? N7 Cu4 N8 81.29(16) . . ? O4 Cu4 O7 98.92(14) . 1_545 ? O3 Cu4 O7 99.15(15) . 1_545 ? N7 Cu4 O7 91.29(15) . 1_545 ? N8 Cu4 O7 108.97(16) . 1_545 ? O4 Cu4 Cu3 41.45(9) . . ? O3 Cu4 Cu3 42.18(9) . . ? N7 Cu4 Cu3 139.93(12) . . ? N8 Cu4 Cu3 132.04(11) . . ? O7 Cu4 Cu3 95.74(11) 1_545 . ? C1 N1 C11 117.2(5) . . ? C1 N1 Cu1 130.1(4) . . ? C11 N1 Cu1 112.3(4) . . ? C10 N2 C12 117.1(5) . . ? C10 N2 Cu1 129.8(4) . . ? C12 N2 Cu1 113.1(4) . . ? C13 N3 C23 118.7(5) . . ? C13 N3 Cu2 128.7(4) . . ? C23 N3 Cu2 112.5(4) . . ? C22 N4 C24 117.7(4) . . ? C22 N4 Cu2 131.1(3) . . ? C24 N4 Cu2 111.0(3) . . ? C25 N5 C35 117.2(4) . . ? C25 N5 Cu3 131.7(4) . . ? C35 N5 Cu3 110.9(3) . . ? C34 N6 C36 118.7(5) . . ? C34 N6 Cu3 128.3(4) . . ? C36 N6 Cu3 113.0(4) . . ? C37 N7 C47 118.1(4) . . ? C37 N7 Cu4 129.4(4) . . ? C47 N7 Cu4 112.5(3) . . ? C46 N8 C48 117.2(4) . . ? C46 N8 Cu4 129.8(3) . . ? C48 N8 Cu4 112.5(3) . . ? C55 N9 C49 117.0(5) . . ? C55 N9 Cu1 120.8(3) . . ? C49 N9 Cu1 122.0(4) . . ? C56 N10 C62 117.0(6) . . ? Cu2 O1 Cu1 97.18(14) . . ? Cu2 O1 Cu3 94.45(13) . . ? Cu1 O1 Cu3 113.06(14) . . ? Cu2 O1 H1C 116.3 . . ? Cu1 O1 H1C 112.8 . . ? Cu3 O1 H1C 119.6 . . ? Cu2 O2 Cu1 99.58(16) . . ? Cu2 O2 H2C 111.5 . . ? Cu1 O2 H2C 121.2 . . ? Cu3 O3 Cu4 94.93(14) . . ? Cu3 O3 Cu2 95.59(13) . . ? Cu4 O3 Cu2 113.62(14) . . ? Cu3 O3 H3C 112.4 . . ? Cu4 O3 H3C 110.3 . . ? Cu2 O3 H3C 124.8 . . ? Cu3 O4 Cu4 97.01(15) . . ? Cu3 O4 H4C 107.1 . . ? Cu4 O4 H4C 98.0 . . ? C53 O7 Cu4 122.2(4) . 1_565 ? H1A O1W H1B 107.7 . . ? H2A O2W H2B 107.7 . . ? H3A O3W H3B 107.7 . . ? H4A O4W H4B 107.7 . . ? H5A O5W H5B 107.7 . . ? H6A O6W H6B 107.7 . . ? H7A O7W H7B 107.7 . . ? H8A O8W H8B 110.2 . . ? H9A O9W H9B 106.5 . . ? H10A O10W H10B 107.7 . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 23.77 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.937 _refine_diff_density_min -0.409 _refine_diff_density_rms 0.081 # Attachment '785514.cif' data_Compound1a _database_code_depnum_ccdc_archive 'CCDC 785514' #TrackingRef '785514.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C124 H130 Cu8 N20 O47' _chemical_formula_weight 3160.80 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 13.62410(10) _cell_length_b 15.2232(2) _cell_length_c 32.1128(3) _cell_angle_alpha 86.2810(10) _cell_angle_beta 78.8570(10) _cell_angle_gamma 89.8520(10) _cell_volume 6520.62(12) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 9756 _cell_measurement_theta_min 2.278 _cell_measurement_theta_max 26.5945 _exptl_crystal_description hexahedron _exptl_crystal_colour blue-green _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.610 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3244 _exptl_absorpt_coefficient_mu 1.376 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7517 _exptl_absorpt_correction_T_max 0.9098 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 50796 _diffrn_reflns_av_R_equivalents 0.0283 _diffrn_reflns_av_sigmaI/netI 0.0549 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 26.90 _reflns_number_total 28002 _reflns_number_gt 18345 _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, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0630P)^2^+1.8211P] 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 28002 _refine_ls_number_parameters 1837 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0856 _refine_ls_R_factor_gt 0.0478 _refine_ls_wR_factor_ref 0.1337 _refine_ls_wR_factor_gt 0.1166 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_restrained_S_all 1.012 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.5240(3) 0.5605(2) 0.91797(11) 0.0392(8) Uani 1 1 d . . . H1 H 0.5225 0.5421 0.8910 0.047 Uiso 1 1 calc R . . C2 C 0.4342(3) 0.5816(3) 0.94404(12) 0.0451(9) Uani 1 1 d . . . H2 H 0.3744 0.5784 0.9344 0.054 Uiso 1 1 calc R . . C3 C 0.4349(3) 0.6074(3) 0.98416(12) 0.0458(10) Uani 1 1 d . . . H3 H 0.3754 0.6208 1.0021 0.055 Uiso 1 1 calc R . . C4 C 0.5256(3) 0.6130(2) 0.99765(11) 0.0396(9) Uani 1 1 d . . . C5 C 0.5355(3) 0.6377(3) 1.03906(11) 0.0474(10) Uani 1 1 d . . . H5 H 0.4783 0.6506 1.0586 0.057 Uiso 1 1 calc R . . C6 C 0.6251(3) 0.6427(3) 1.05030(12) 0.0491(10) Uani 1 1 d . . . H6 H 0.6285 0.6596 1.0773 0.059 Uiso 1 1 calc R . . C7 C 0.7160(3) 0.6227(2) 1.02176(10) 0.0366(8) Uani 1 1 d . . . C8 C 0.8113(3) 0.6275(2) 1.03106(11) 0.0438(9) Uani 1 1 d . . . H8 H 0.8201 0.6447 1.0574 0.053 Uiso 1 1 calc R . . C9 C 0.8918(3) 0.6067(2) 1.00098(11) 0.0400(9) Uani 1 1 d . . . H9 H 0.9559 0.6093 1.0069 0.048 Uiso 1 1 calc R . . C10 C 0.8782(2) 0.5815(2) 0.96147(11) 0.0348(8) Uani 1 1 d . . . H10 H 0.9342 0.5684 0.9413 0.042 Uiso 1 1 calc R . . C11 C 0.6127(2) 0.5914(2) 0.96958(10) 0.0326(8) Uani 1 1 d . . . C12 C 0.7079(2) 0.5963(2) 0.98157(10) 0.0311(7) Uani 1 1 d . . . C13 C 0.7056(3) 0.4256(3) 0.75675(12) 0.0543(11) Uani 1 1 d . . . H13 H 0.6523 0.4545 0.7726 0.065 Uiso 1 1 calc R . . C14 C 0.6884(4) 0.3743(3) 0.72400(14) 0.0687(14) Uani 1 1 d . . . H14 H 0.6242 0.3694 0.7184 0.082 Uiso 1 1 calc R . . C15 C 0.7659(4) 0.3319(3) 0.70039(14) 0.0697(14) Uani 1 1 d . . . H15 H 0.7544 0.2970 0.6790 0.084 Uiso 1 1 calc R . . C16 C 0.8619(4) 0.3407(3) 0.70827(12) 0.0554(12) Uani 1 1 d . . . C17 C 0.9497(5) 0.2993(3) 0.68521(13) 0.0689(15) Uani 1 1 d . . . H17 H 0.9433 0.2648 0.6630 0.083 Uiso 1 1 calc R . . C18 C 1.0390(5) 0.3093(3) 0.69493(14) 0.0700(16) Uani 1 1 d . . . H18 H 1.0940 0.2819 0.6793 0.084 Uiso 1 1 calc R . . C19 C 1.0525(4) 0.3610(3) 0.72878(12) 0.0548(12) Uani 1 1 d . . . C20 C 1.1455(4) 0.3749(3) 0.74134(15) 0.0660(15) Uani 1 1 d . . . H20 H 1.2035 0.3502 0.7267 0.079 Uiso 1 1 calc R . . C21 C 1.1493(3) 0.4240(3) 0.77444(14) 0.0641(13) Uani 1 1 d . . . H21 H 1.2098 0.4322 0.7831 0.077 Uiso 1 1 calc R . . C22 C 1.0628(3) 0.4625(3) 0.79575(13) 0.0513(10) Uani 1 1 d . . . H22 H 1.0672 0.4969 0.8182 0.062 Uiso 1 1 calc R . . C23 C 0.8726(3) 0.3920(2) 0.74175(10) 0.0419(9) Uani 1 1 d . . . C24 C 0.9687(3) 0.4019(2) 0.75226(11) 0.0405(9) Uani 1 1 d . . . C25 C 0.6403(3) 0.7192(2) 0.84042(11) 0.0384(8) Uani 1 1 d . . . H25 H 0.6425 0.6915 0.8153 0.046 Uiso 1 1 calc R . . C26 C 0.5479(3) 0.7487(3) 0.86228(13) 0.0474(10) Uani 1 1 d . . . H26 H 0.4902 0.7416 0.8513 0.057 Uiso 1 1 calc R . . C27 C 0.5431(3) 0.7876(3) 0.89963(13) 0.0485(10) Uani 1 1 d . . . H27 H 0.4822 0.8076 0.9141 0.058 Uiso 1 1 calc R . . C28 C 0.6291(3) 0.7977(2) 0.91625(11) 0.0395(9) Uani 1 1 d . . . C29 C 0.6325(3) 0.8341(3) 0.95577(12) 0.0517(11) Uani 1 1 d . . . H29 H 0.5736 0.8530 0.9723 0.062 Uiso 1 1 calc R . . C30 C 0.7187(3) 0.8416(3) 0.96965(12) 0.0511(11) Uani 1 1 d . . . H30 H 0.7180 0.8648 0.9958 0.061 Uiso 1 1 calc R . . C31 C 0.8117(3) 0.8148(2) 0.94506(11) 0.0387(8) Uani 1 1 d . . . C32 C 0.9054(3) 0.8222(2) 0.95706(12) 0.0445(9) Uani 1 1 d . . . H32 H 0.9100 0.8456 0.9827 0.053 Uiso 1 1 calc R . . C33 C 0.9892(3) 0.7949(2) 0.93086(12) 0.0427(9) Uani 1 1 d . . . H33 H 1.0512 0.7994 0.9386 0.051 Uiso 1 1 calc R . . C34 C 0.9822(3) 0.7603(2) 0.89265(11) 0.0340(8) Uani 1 1 d . . . H34 H 1.0404 0.7423 0.8752 0.041 Uiso 1 1 calc R . . C35 C 0.7189(2) 0.7683(2) 0.89175(10) 0.0309(7) Uani 1 1 d . . . C36 C 0.8107(2) 0.7788(2) 0.90596(10) 0.0313(7) Uani 1 1 d . . . C37 C 0.8582(3) 0.5887(2) 0.67957(11) 0.0415(9) Uani 1 1 d . . . H37 H 0.8021 0.6158 0.6944 0.050 Uiso 1 1 calc R . . C38 C 0.8482(3) 0.5402(3) 0.64532(12) 0.0527(11) Uani 1 1 d . . . H38 H 0.7861 0.5349 0.6377 0.063 Uiso 1 1 calc R . . C39 C 0.9294(3) 0.5008(3) 0.62304(12) 0.0539(11) Uani 1 1 d . . . H39 H 0.9232 0.4686 0.6000 0.065 Uiso 1 1 calc R . . C40 C 1.0227(3) 0.5086(2) 0.63488(11) 0.0437(9) Uani 1 1 d . . . C41 C 1.1128(3) 0.4687(3) 0.61413(13) 0.0549(11) Uani 1 1 d . . . H41 H 1.1108 0.4339 0.5916 0.066 Uiso 1 1 calc R . . C42 C 1.2002(3) 0.4808(3) 0.62675(13) 0.0545(11) Uani 1 1 d . . . H42 H 1.2577 0.4545 0.6126 0.065 Uiso 1 1 calc R . . C43 C 1.2064(3) 0.5330(2) 0.66135(12) 0.0431(9) Uani 1 1 d . . . C44 C 1.2949(3) 0.5479(3) 0.67619(13) 0.0524(11) Uani 1 1 d . . . H44 H 1.3545 0.5227 0.6634 0.063 Uiso 1 1 calc R . . C45 C 1.2929(3) 0.5998(3) 0.70961(13) 0.0512(10) Uani 1 1 d . . . H45 H 1.3514 0.6109 0.7194 0.061 Uiso 1 1 calc R . . C46 C 1.2028(3) 0.6359(3) 0.72888(12) 0.0446(9) Uani 1 1 d . . . H46 H 1.2026 0.6710 0.7515 0.053 Uiso 1 1 calc R . . C47 C 1.0270(3) 0.5590(2) 0.66941(10) 0.0343(8) Uani 1 1 d . . . C48 C 1.1198(3) 0.5716(2) 0.68274(10) 0.0344(8) Uani 1 1 d . . . C49 C 0.7880(3) 0.8778(2) 0.76420(11) 0.0405(9) Uani 1 1 d . . . H49 H 0.7921 0.8478 0.7396 0.049 Uiso 1 1 calc R . . C50 C 0.6942(3) 0.9072(3) 0.78431(13) 0.0487(10) Uani 1 1 d . . . H50 H 0.6378 0.8976 0.7728 0.058 Uiso 1 1 calc R . . C51 C 0.6865(3) 0.9499(3) 0.82082(12) 0.0471(10) Uani 1 1 d . . . H51 H 0.6245 0.9691 0.8346 0.057 Uiso 1 1 calc R . . C52 C 0.7722(3) 0.9647(2) 0.83742(12) 0.0412(9) Uani 1 1 d . . . C53 C 0.7727(3) 1.0080(3) 0.87565(12) 0.0520(11) Uani 1 1 d . . . H53 H 0.7127 1.0281 0.8909 0.062 Uiso 1 1 calc R . . C54 C 0.8577(3) 1.0206(3) 0.89020(13) 0.0539(11) Uani 1 1 d . . . H54 H 0.8552 1.0491 0.9151 0.065 Uiso 1 1 calc R . . C55 C 0.9516(3) 0.9907(2) 0.86785(11) 0.0413(9) Uani 1 1 d . . . C56 C 1.0433(3) 1.0003(3) 0.88088(13) 0.0516(10) Uani 1 1 d . . . H56 H 1.0461 1.0277 0.9057 0.062 Uiso 1 1 calc R . . C57 C 1.1285(3) 0.9692(3) 0.85685(12) 0.0509(10) Uani 1 1 d . . . H57 H 1.1896 0.9759 0.8652 0.061 Uiso 1 1 calc R . . C58 C 1.1240(3) 0.9279(2) 0.82012(11) 0.0400(8) Uani 1 1 d . . . H58 H 1.1828 0.9068 0.8043 0.048 Uiso 1 1 calc R . . C59 C 0.8630(2) 0.9341(2) 0.81507(10) 0.0317(7) Uani 1 1 d . . . C60 C 0.9532(3) 0.9477(2) 0.83035(10) 0.0328(8) Uani 1 1 d . . . C61 C 1.0262(3) 0.7468(2) 0.60525(11) 0.0376(8) Uani 1 1 d . . . H61 H 0.9673 0.7701 0.6199 0.045 Uiso 1 1 calc R . . C62 C 1.0236(3) 0.7011(3) 0.56914(12) 0.0487(10) Uani 1 1 d . . . H62 H 0.9634 0.6945 0.5600 0.058 Uiso 1 1 calc R . . C63 C 1.1087(3) 0.6661(3) 0.54716(12) 0.0488(10) Uani 1 1 d . . . H63 H 1.1066 0.6357 0.5231 0.059 Uiso 1 1 calc R . . C64 C 1.1988(3) 0.6761(2) 0.56080(11) 0.0423(9) Uani 1 1 d . . . C65 C 1.2918(3) 0.6422(3) 0.54028(13) 0.0592(12) Uani 1 1 d . . . H65 H 1.2942 0.6105 0.5163 0.071 Uiso 1 1 calc R . . C66 C 1.3764(3) 0.6554(3) 0.55495(13) 0.0562(11) Uani 1 1 d . . . H66 H 1.4362 0.6324 0.5410 0.067 Uiso 1 1 calc R . . C67 C 1.3763(3) 0.7043(2) 0.59169(12) 0.0424(9) Uani 1 1 d . . . C68 C 1.4614(3) 0.7220(3) 0.60851(14) 0.0551(11) Uani 1 1 d . . . H68 H 1.5234 0.7007 0.5960 0.066 Uiso 1 1 calc R . . C69 C 1.4530(3) 0.7704(3) 0.64310(14) 0.0560(11) Uani 1 1 d . . . H69 H 1.5090 0.7822 0.6544 0.067 Uiso 1 1 calc R . . C70 C 1.3596(3) 0.8024(3) 0.66147(13) 0.0465(10) Uani 1 1 d . . . H70 H 1.3549 0.8357 0.6851 0.056 Uiso 1 1 calc R . . C71 C 1.1956(2) 0.7235(2) 0.59687(10) 0.0316(7) Uani 1 1 d . . . C72 C 1.2856(3) 0.7382(2) 0.61247(11) 0.0344(8) Uani 1 1 d . . . C73 C 0.9178(3) 1.0410(3) 0.69190(12) 0.0436(9) Uani 1 1 d . . . H73 H 0.9262 1.0086 0.6679 0.052 Uiso 1 1 calc R . . C74 C 0.8213(3) 1.0685(3) 0.70920(13) 0.0522(10) Uani 1 1 d . . . H74 H 0.7670 1.0550 0.6970 0.063 Uiso 1 1 calc R . . C75 C 0.8092(3) 1.1158(3) 0.74464(13) 0.0511(11) Uani 1 1 d . . . H75 H 0.7458 1.1347 0.7568 0.061 Uiso 1 1 calc R . . C76 C 0.8911(3) 1.1361(2) 0.76264(12) 0.0453(10) Uani 1 1 d . . . C77 C 0.8869(4) 1.1865(3) 0.79881(13) 0.0557(12) Uani 1 1 d . . . H77 H 0.8256 1.2083 0.8119 0.067 Uiso 1 1 calc R . . C78 C 0.9685(4) 1.2034(3) 0.81462(13) 0.0608(13) Uani 1 1 d . . . H78 H 0.9626 1.2366 0.8383 0.073 Uiso 1 1 calc R . . C79 C 1.0651(3) 1.1711(2) 0.79574(11) 0.0457(10) Uani 1 1 d . . . C80 C 1.1537(4) 1.1847(3) 0.81013(13) 0.0636(13) Uani 1 1 d . . . H80 H 1.1531 1.2162 0.8341 0.076 Uiso 1 1 calc R . . C81 C 1.2409(4) 1.1519(3) 0.78910(13) 0.0613(12) Uani 1 1 d . . . H81 H 1.3002 1.1610 0.7986 0.074 Uiso 1 1 calc R . . C82 C 1.2414(3) 1.1043(3) 0.75311(12) 0.0493(10) Uani 1 1 d . . . H82 H 1.3016 1.0820 0.7392 0.059 Uiso 1 1 calc R . . C83 C 0.9846(3) 1.1049(2) 0.74282(10) 0.0350(8) Uani 1 1 d . . . C84 C 1.0719(3) 1.1225(2) 0.75938(10) 0.0369(8) Uani 1 1 d . . . C85 C 1.1734(3) 0.9154(2) 0.53652(11) 0.0406(9) Uani 1 1 d . . . H85 H 1.1107 0.9327 0.5505 0.049 Uiso 1 1 calc R . . C86 C 1.1808(3) 0.8755(3) 0.49867(12) 0.0558(11) Uani 1 1 d . . . H86 H 1.1237 0.8660 0.4877 0.067 Uiso 1 1 calc R . . C87 C 1.2722(3) 0.8498(3) 0.47730(13) 0.0572(11) Uani 1 1 d . . . H87 H 1.2774 0.8228 0.4518 0.069 Uiso 1 1 calc R . . C88 C 1.3577(3) 0.8644(3) 0.49414(11) 0.0448(9) Uani 1 1 d . . . C89 C 1.4584(4) 0.8434(3) 0.47391(13) 0.0604(13) Uani 1 1 d . . . H89 H 1.4684 0.8157 0.4485 0.072 Uiso 1 1 calc R . . C90 C 1.5377(3) 0.8626(3) 0.49082(13) 0.0575(12) Uani 1 1 d . . . H90 H 1.6015 0.8488 0.4767 0.069 Uiso 1 1 calc R . . C91 C 1.5261(3) 0.9040(2) 0.53012(12) 0.0450(10) Uani 1 1 d . . . C92 C 1.6045(3) 0.9281(3) 0.54962(14) 0.0535(11) Uani 1 1 d . . . H92 H 1.6703 0.9172 0.5369 0.064 Uiso 1 1 calc R . . C93 C 1.5851(3) 0.9674(3) 0.58700(14) 0.0536(11) Uani 1 1 d . . . H93 H 1.6370 0.9824 0.6003 0.064 Uiso 1 1 calc R . . C94 C 1.4863(3) 0.9850(3) 0.60524(13) 0.0501(10) Uani 1 1 d . . . H94 H 1.4736 1.0122 0.6308 0.060 Uiso 1 1 calc R . . C95 C 1.3440(3) 0.9056(2) 0.53230(10) 0.0358(8) Uani 1 1 d . . . C96 C 1.4292(3) 0.9249(2) 0.55090(11) 0.0367(8) Uani 1 1 d . . . C97 C 0.7438(3) 0.3392(2) 0.88949(11) 0.0361(8) Uani 1 1 d . . . C98 C 0.6739(3) 0.2612(2) 0.90167(10) 0.0344(8) Uani 1 1 d . . . C99 C 0.5976(3) 0.2437(2) 0.88040(11) 0.0396(9) Uani 1 1 d . . . C100 C 0.5698(3) 0.3050(3) 0.84603(13) 0.0568(11) Uani 1 1 d . . . C101 C 0.5355(3) 0.1702(3) 0.89504(13) 0.0514(10) Uani 1 1 d . . . H101 H 0.4845 0.1561 0.8810 0.062 Uiso 1 1 calc R . . C102 C 0.5503(3) 0.1196(3) 0.92984(14) 0.0538(11) Uani 1 1 d . . . H102 H 0.5072 0.0722 0.9396 0.065 Uiso 1 1 calc R . . C103 C 0.6841(3) 0.2049(2) 0.93578(12) 0.0444(9) Uani 1 1 d . . . H103 H 0.7363 0.2159 0.9497 0.053 Uiso 1 1 calc R . . C104 C 1.2493(3) 1.1795(3) 0.60986(12) 0.0441(9) Uani 1 1 d . . . C105 C 1.3185(3) 1.2578(2) 0.59903(12) 0.0432(9) Uani 1 1 d . . . C106 C 1.3808(3) 1.2842(3) 0.62492(13) 0.0508(10) Uani 1 1 d . . . C107 C 1.3876(4) 1.2372(4) 0.66663(16) 0.0645(13) Uani 1 1 d . . . C108 C 1.4457(3) 1.3557(3) 0.60980(17) 0.0676(13) Uani 1 1 d . . . H108 H 1.4894 1.3736 0.6266 0.081 Uiso 1 1 calc R . . C109 C 1.4470(4) 1.3988(3) 0.57239(18) 0.0683(14) Uani 1 1 d . . . H109 H 1.4911 1.4458 0.5636 0.082 Uiso 1 1 calc R . . C110 C 1.3221(3) 1.3050(3) 0.56070(14) 0.0549(11) Uani 1 1 d . . . H110 H 1.2794 1.2883 0.5432 0.066 Uiso 1 1 calc R . . C111 C 0.7667(3) 0.8258(3) 0.64672(12) 0.0482(10) Uani 1 1 d . . . C112 C 0.7907(3) 0.8267(3) 0.59878(11) 0.0392(8) Uani 1 1 d . . . C113 C 0.8499(2) 0.8920(2) 0.57363(11) 0.0379(8) Uani 1 1 d . . . C114 C 0.8798(3) 0.9752(3) 0.59178(12) 0.0430(9) Uani 1 1 d . . . C115 C 0.8751(3) 0.8829(3) 0.53007(11) 0.0435(9) Uani 1 1 d . . . H115 H 0.9152 0.9249 0.5124 0.052 Uiso 1 1 calc R . . C116 C 0.8399(3) 0.8109(3) 0.51337(13) 0.0518(10) Uani 1 1 d . . . H116 H 0.8576 0.8057 0.4842 0.062 Uiso 1 1 calc R . . C117 C 0.7594(3) 0.7579(3) 0.57832(14) 0.0515(10) Uani 1 1 d . . . H117 H 0.7192 0.7146 0.5950 0.062 Uiso 1 1 calc R . . C118 C 0.2490(3) 0.7110(3) 0.83810(13) 0.0485(10) Uani 1 1 d . . . C119 C 0.2351(2) 0.6954(2) 0.88561(11) 0.0369(8) Uani 1 1 d . . . C120 C 0.1855(2) 0.6222(2) 0.90807(11) 0.0368(8) Uani 1 1 d . . . C121 C 0.1563(3) 0.5436(3) 0.88640(12) 0.0423(9) Uani 1 1 d . . . C122 C 0.1689(3) 0.6195(3) 0.95196(11) 0.0421(9) Uani 1 1 d . . . H122 H 0.1364 0.5710 0.9678 0.051 Uiso 1 1 calc R . . C123 C 0.1999(3) 0.6879(3) 0.97234(12) 0.0485(10) Uani 1 1 d . . . H123 H 0.1867 0.6848 1.0019 0.058 Uiso 1 1 calc R . . C124 C 0.2645(3) 0.7609(3) 0.90881(13) 0.0477(10) Uani 1 1 d . . . H124 H 0.2977 0.8099 0.8938 0.057 Uiso 1 1 calc R . . Cu1 Cu 0.74869(3) 0.53774(3) 0.897487(12) 0.02887(10) Uani 1 1 d . . . Cu2 Cu 0.83713(3) 0.49019(3) 0.814146(12) 0.03378(11) Uani 1 1 d . . . Cu3 Cu 0.86786(3) 0.69946(3) 0.827245(11) 0.02770(10) Uani 1 1 d . . . Cu4 Cu 0.97608(3) 0.66040(3) 0.740827(12) 0.03004(10) Uani 1 1 d . . . Cu5 Cu 1.01466(3) 0.85812(3) 0.755445(12) 0.02934(10) Uani 1 1 d . . . Cu6 Cu 1.13140(3) 0.81867(3) 0.670470(12) 0.02958(10) Uani 1 1 d . . . Cu7 Cu 1.14199(3) 1.03182(3) 0.685867(13) 0.03432(11) Uani 1 1 d . . . Cu8 Cu 1.26328(3) 0.98281(3) 0.608759(12) 0.03215(11) Uani 1 1 d . . . N1 N 0.6115(2) 0.56527(18) 0.92994(8) 0.0329(6) Uani 1 1 d . . . N2 N 0.78874(19) 0.57552(17) 0.95157(8) 0.0302(6) Uani 1 1 d . . . N3 N 0.7956(2) 0.43367(19) 0.76550(9) 0.0386(7) Uani 1 1 d . . . N4 N 0.9739(2) 0.45173(19) 0.78516(9) 0.0398(7) Uani 1 1 d . . . N5 N 0.72456(19) 0.72969(18) 0.85457(8) 0.0308(6) Uani 1 1 d . . . N6 N 0.89517(19) 0.75197(17) 0.87989(8) 0.0284(6) Uani 1 1 d . . . N7 N 0.9448(2) 0.59768(18) 0.69175(8) 0.0331(6) Uani 1 1 d . . . N8 N 1.1169(2) 0.62223(19) 0.71617(8) 0.0345(7) Uani 1 1 d . . . N9 N 0.8714(2) 0.89102(18) 0.77885(8) 0.0325(6) Uani 1 1 d . . . N10 N 1.0385(2) 0.91722(17) 0.80660(8) 0.0308(6) Uani 1 1 d . . . N11 N 1.1104(2) 0.75789(17) 0.61915(8) 0.0294(6) Uani 1 1 d . . . N12 N 1.2769(2) 0.78738(19) 0.64667(9) 0.0343(7) Uani 1 1 d . . . N13 N 0.9975(2) 1.05826(19) 0.70771(8) 0.0351(7) Uani 1 1 d . . . N14 N 1.1597(2) 1.09037(19) 0.73846(9) 0.0361(7) Uani 1 1 d . . . N15 N 1.2528(2) 0.93017(18) 0.55376(8) 0.0337(7) Uani 1 1 d . . . N16 N 1.4100(2) 0.9647(2) 0.58776(9) 0.0371(7) Uani 1 1 d . . . N17 N 0.6240(3) 0.1350(2) 0.95052(11) 0.0579(9) Uani 1 1 d . . . N18 N 1.3849(4) 1.3749(3) 0.54702(14) 0.0805(13) Uani 1 1 d . . . N19 N 0.7821(3) 0.7486(2) 0.53652(11) 0.0566(9) Uani 1 1 d . . . N20 N 0.2483(3) 0.7588(2) 0.95124(11) 0.0538(9) Uani 1 1 d . . . O1 O 0.70719(16) 0.52211(15) 0.84443(7) 0.0327(5) Uani 1 1 d . . . H1C H 0.6685 0.4776 0.8467 0.039 Uiso 1 1 d R . . O2 O 0.87746(15) 0.55898(14) 0.85810(6) 0.0283(5) Uani 1 1 d . . . H2C H 0.9280 0.5476 0.8693 0.034 Uiso 1 1 d R . . O3 O 0.84339(16) 0.65281(16) 0.77579(7) 0.0349(5) Uani 1 1 d . . . H3C H 0.7930 0.6675 0.7650 0.042 Uiso 1 1 d R . . O4 O 1.00093(15) 0.71779(14) 0.79046(6) 0.0295(5) Uani 1 1 d . . . H4C H 1.0519 0.7072 0.8015 0.035 Uiso 1 1 d R . . O5 O 0.99517(15) 0.80017(14) 0.70516(6) 0.0292(5) Uani 1 1 d . . . H5C H 0.9480 0.8095 0.6916 0.035 Uiso 1 1 d R . . O6 O 1.14867(17) 0.86488(17) 0.72279(7) 0.0425(6) Uani 1 1 d . . . H6C H 1.2000 0.8843 0.7307 0.051 Uiso 1 1 d R . . O7 O 1.12533(15) 0.95782(14) 0.63971(6) 0.0294(5) Uani 1 1 d . . . H7C H 1.0812 0.9677 0.6246 0.035 Uiso 1 1 d R . . O8 O 1.27958(16) 1.00790(16) 0.66523(7) 0.0373(6) Uani 1 1 d . . . H8C H 1.3164 1.0528 0.6654 0.045 Uiso 1 1 d R . . O9 O 0.79622(19) 0.34553(16) 0.85351(8) 0.0492(7) Uani 1 1 d . . . O10 O 0.7461(2) 0.39139(16) 0.91875(7) 0.0465(7) Uani 1 1 d . . . O11 O 0.56475(19) 0.38483(19) 0.85255(8) 0.0506(7) Uani 1 1 d . . . O12 O 0.5501(4) 0.2721(3) 0.81412(12) 0.1323(19) Uani 1 1 d . . . O13 O 1.2576(2) 1.12238(17) 0.58326(8) 0.0496(7) Uani 1 1 d . . . O14 O 1.1848(2) 1.17776(19) 0.64351(9) 0.0614(8) Uani 1 1 d . . . O15 O 1.4006(2) 1.1561(2) 0.66656(10) 0.0676(8) Uani 1 1 d . . . O16 O 1.3842(4) 1.2825(3) 0.69793(11) 0.1095(14) Uani 1 1 d . . . O17 O 0.6798(2) 0.8038(3) 0.66467(9) 0.0773(10) Uani 1 1 d . . . O18 O 0.8366(2) 0.8434(2) 0.66448(8) 0.0608(8) Uani 1 1 d . . . O19 O 0.8108(2) 1.02166(19) 0.60842(10) 0.0628(8) Uani 1 1 d . . . O20 O 0.9716(2) 0.9911(2) 0.58735(9) 0.0620(8) Uani 1 1 d . . . O21 O 0.1772(2) 0.6924(2) 0.82205(8) 0.0690(9) Uani 1 1 d . . . O22 O 0.3302(2) 0.7453(2) 0.81929(10) 0.0763(10) Uani 1 1 d . . . O23 O 0.06486(18) 0.52528(19) 0.89239(9) 0.0532(7) Uani 1 1 d . . . O24 O 0.2260(2) 0.5010(2) 0.86654(11) 0.0701(9) Uani 1 1 d . . . O25 O 0.2864(4) 0.9243(2) 0.97907(13) 0.1274(18) Uani 1 1 d . . . H25A H 0.3228 0.9279 0.9977 0.153 Uiso 1 1 d R . . H25B H 0.2752 0.8700 0.9769 0.153 Uiso 1 1 d R . . O26 O 0.7108(3) 0.1757(2) 0.63258(11) 0.0957(12) Uani 1 1 d . . . H26A H 0.7526 0.1346 0.6265 0.115 Uiso 1 1 d R . . H26B H 0.6668 0.1719 0.6173 0.115 Uiso 1 1 d R . . O27 O 0.2768(3) 0.3228(2) 0.85798(10) 0.0796(10) Uani 1 1 d . . . H27A H 0.2538 0.3746 0.8602 0.095 Uiso 1 1 d R . . H27B H 0.3217 0.3233 0.8355 0.095 Uiso 1 1 d R . . O28 O 0.4395(3) 0.9027(2) 0.30250(10) 0.0854(10) Uani 1 1 d . . . H28A H 0.3987 0.8664 0.2959 0.102 Uiso 1 1 d R . . H28B H 0.4907 0.8742 0.3068 0.102 Uiso 1 1 d R . . O29 O 0.6723(2) 0.6938(2) 0.73687(9) 0.0721(9) Uani 1 1 d . . . H29A H 0.6708 0.7290 0.7154 0.087 Uiso 1 1 d R . . H29B H 0.6357 0.6495 0.7352 0.087 Uiso 1 1 d R . . O30 O 0.5336(2) 0.9155(2) 0.71051(10) 0.0845(10) Uani 1 1 d . . . H30A H 0.5740 0.9052 0.6877 0.101 Uiso 1 1 d R . . H30B H 0.5548 0.9609 0.7202 0.101 Uiso 1 1 d R . . O31 O 0.3448(3) 0.8845(2) 0.76136(11) 0.1025(14) Uani 1 1 d . . . H31A H 0.3256 0.8319 0.7693 0.123 Uiso 1 1 d R . . H31B H 0.3942 0.8823 0.7408 0.123 Uiso 1 1 d R . . O32 O 0.0143(2) 0.1684(2) 0.59706(11) 0.0869(11) Uani 1 1 d . . . H32A H -0.0024 0.1179 0.5908 0.104 Uiso 1 1 d R . . H32B H 0.0623 0.1615 0.6104 0.104 Uiso 1 1 d R . . O33 O 0.4291(4) 0.9820(4) 0.82932(16) 0.152(2) Uani 1 1 d . . . H33A H 0.4164 0.9281 0.8269 0.183 Uiso 1 1 d R . . H33B H 0.3924 1.0128 0.8156 0.183 Uiso 1 1 d R . . O34 O 0.4576(4) 0.8870(3) 0.21641(13) 0.1399(18) Uani 1 1 d . . . H34A H 0.4617 0.8371 0.2059 0.168 Uiso 1 1 d R . . H34B H 0.4132 0.9163 0.2064 0.168 Uiso 1 1 d R . . O35 O 0.9470(4) 0.3081(3) 0.55628(15) 0.1423(18) Uani 1 1 d . . . H35A H 0.9955 0.3252 0.5366 0.171 Uiso 1 1 d R . . H35B H 0.9637 0.3166 0.5799 0.171 Uiso 1 1 d R . . O36 O 0.4311(9) 0.4927(7) 0.8195(4) 0.080(3) Uani 0.50 1 d P . . O37 O 0.0697(3) 0.9360(3) 0.00820(13) 0.1184(15) Uani 1 1 d . . . H37A H 0.0958 0.9695 0.0233 0.142 Uiso 1 1 d R . . H37B H 0.0925 0.9517 -0.0177 0.142 Uiso 1 1 d R . . O38 O 0.0177(3) 0.1976(3) 0.93827(15) 0.1226(16) Uani 1 1 d . . . H38A H -0.0440 0.2062 0.9478 0.147 Uiso 1 1 d R . . H38B H 0.0268 0.2021 0.9113 0.147 Uiso 1 1 d R . . O39 O 0.9621(3) 0.3679(3) 0.92044(17) 0.142(2) Uani 1 1 d . . . H39A H 0.8993 0.3760 0.9267 0.171 Uiso 1 1 d R . . H39B H 0.9882 0.4132 0.9056 0.171 Uiso 1 1 d R . . O40 O 0.3260(3) 0.0298(3) 0.90587(13) 0.1182(15) Uani 1 1 d . . . H40A H 0.3864 0.0428 0.9063 0.142 Uiso 1 1 d R . . H40B H 0.3211 -0.0260 0.9069 0.142 Uiso 1 1 d R . . O41 O 0.2193(3) 0.1794(3) 0.91555(12) 0.1049(13) Uani 1 1 d . . . H41A H 0.2193 0.1473 0.9382 0.126 Uiso 1 1 d R . . H41B H 0.2740 0.2085 0.9098 0.126 Uiso 1 1 d R . . O42 O 0.4564(6) 0.4512(7) 0.7211(3) 0.135(4) Uani 0.50 1 d P . . O43 O 0.5792(6) 0.5697(5) 0.6696(3) 0.108(3) Uani 0.50 1 d P . . O44 O 0.6407(5) 0.4914(4) 0.5951(3) 0.096(3) Uani 0.50 1 d P . . O45 O 0.4033(4) 0.3249(5) 0.77704(18) 0.125(2) Uani 0.70 1 d P . . O46 O 0.7492(4) 0.3322(3) 0.58426(16) 0.155(2) Uani 1 1 d . . . H46A H 0.7282 0.3656 0.5657 0.186 Uiso 1 1 d R . . H46B H 0.7390 0.3580 0.6074 0.186 Uiso 1 1 d R . . O47 O 0.4783(2) 0.6458(2) 0.77048(11) 0.0922(12) Uani 1 1 d . . . H47A H 0.4380 0.6837 0.7822 0.111 Uiso 1 1 d R . . H47B H 0.4546 0.5951 0.7797 0.111 Uiso 1 1 d R . . O48 O 0.953(3) 0.554(2) 0.4852(7) 0.161(11) Uani 0.50 1 d P . . O49 O 0.4291(9) 0.5194(7) 0.8371(3) 0.063(3) Uani 0.50 1 d P . . O50 O 0.7031(16) 0.5834(11) 0.5256(5) 0.165(9) Uani 0.50 1 d P . . O51 O 0.773(2) 0.568(2) 0.5179(10) 0.169(16) Uani 0.30 1 d P . . O52 O 0.920(3) 0.569(2) 0.5002(7) 0.166(9) Uani 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0314(19) 0.049(2) 0.036(2) -0.0029(16) -0.0037(16) -0.0002(16) C2 0.0289(19) 0.056(3) 0.048(2) 0.0007(19) -0.0036(17) 0.0032(17) C3 0.0295(19) 0.055(3) 0.047(2) -0.0008(19) 0.0064(17) 0.0050(17) C4 0.037(2) 0.042(2) 0.0350(19) -0.0015(16) 0.0053(16) 0.0059(16) C5 0.043(2) 0.059(3) 0.034(2) -0.0107(18) 0.0091(18) 0.0075(19) C6 0.053(2) 0.058(3) 0.033(2) -0.0158(18) 0.0038(18) 0.002(2) C7 0.040(2) 0.039(2) 0.0286(18) -0.0060(15) -0.0003(15) -0.0013(16) C8 0.051(2) 0.051(2) 0.0293(19) -0.0085(16) -0.0067(17) -0.0064(19) C9 0.0341(19) 0.047(2) 0.040(2) -0.0033(17) -0.0103(16) -0.0016(17) C10 0.0305(18) 0.039(2) 0.0334(18) -0.0056(15) -0.0004(15) -0.0001(15) C11 0.0307(18) 0.0338(19) 0.0296(17) -0.0018(14) 0.0033(14) 0.0001(14) C12 0.0324(18) 0.0313(19) 0.0261(17) -0.0028(14) 0.0033(14) -0.0008(14) C13 0.059(3) 0.064(3) 0.040(2) -0.0064(19) -0.009(2) -0.010(2) C14 0.077(3) 0.083(4) 0.051(3) -0.011(2) -0.023(3) -0.024(3) C15 0.113(4) 0.056(3) 0.042(2) -0.012(2) -0.015(3) -0.023(3) C16 0.091(4) 0.039(2) 0.032(2) -0.0047(17) 0.000(2) -0.012(2) C17 0.124(5) 0.037(3) 0.036(2) -0.0116(18) 0.011(3) 0.003(3) C18 0.110(4) 0.037(3) 0.046(3) -0.001(2) 0.026(3) 0.019(3) C19 0.077(3) 0.037(2) 0.036(2) 0.0068(17) 0.021(2) 0.019(2) C20 0.057(3) 0.065(3) 0.058(3) 0.021(2) 0.024(2) 0.034(2) C21 0.046(2) 0.088(4) 0.049(3) 0.021(2) 0.005(2) 0.019(2) C22 0.038(2) 0.066(3) 0.045(2) 0.004(2) 0.0015(18) 0.009(2) C23 0.067(3) 0.0279(19) 0.0235(17) -0.0024(14) 0.0082(17) 0.0002(18) C24 0.052(2) 0.032(2) 0.0294(18) 0.0023(15) 0.0095(17) 0.0071(17) C25 0.0320(19) 0.046(2) 0.037(2) -0.0014(16) -0.0061(16) -0.0003(16) C26 0.0252(18) 0.059(3) 0.058(3) 0.003(2) -0.0097(18) 0.0001(17) C27 0.031(2) 0.056(3) 0.055(2) -0.007(2) 0.0022(18) 0.0107(18) C28 0.036(2) 0.042(2) 0.038(2) -0.0031(16) 0.0003(16) 0.0037(16) C29 0.049(2) 0.058(3) 0.043(2) -0.0189(19) 0.0078(19) 0.011(2) C30 0.060(3) 0.057(3) 0.034(2) -0.0179(18) 0.0015(19) 0.006(2) C31 0.046(2) 0.036(2) 0.0335(19) -0.0064(15) -0.0040(16) 0.0018(17) C32 0.055(2) 0.044(2) 0.039(2) -0.0119(17) -0.0159(19) 0.0013(19) C33 0.040(2) 0.048(2) 0.045(2) -0.0062(17) -0.0187(18) -0.0003(17) C34 0.0304(18) 0.034(2) 0.0381(19) 0.0009(15) -0.0077(15) 0.0018(15) C35 0.0283(17) 0.0322(19) 0.0298(17) -0.0003(14) -0.0003(14) 0.0005(14) C36 0.0342(18) 0.0267(18) 0.0317(18) -0.0012(14) -0.0033(15) 0.0005(14) C37 0.041(2) 0.044(2) 0.041(2) -0.0047(17) -0.0086(17) -0.0033(17) C38 0.052(2) 0.061(3) 0.049(2) -0.014(2) -0.016(2) -0.006(2) C39 0.068(3) 0.054(3) 0.044(2) -0.0182(19) -0.015(2) -0.004(2) C40 0.055(2) 0.038(2) 0.036(2) -0.0076(16) -0.0040(18) -0.0026(18) C41 0.070(3) 0.047(3) 0.045(2) -0.0165(19) -0.001(2) 0.007(2) C42 0.058(3) 0.048(3) 0.052(3) -0.011(2) 0.006(2) 0.015(2) C43 0.046(2) 0.037(2) 0.040(2) 0.0019(16) 0.0051(18) 0.0078(17) C44 0.039(2) 0.061(3) 0.053(3) -0.001(2) 0.0004(19) 0.016(2) C45 0.036(2) 0.067(3) 0.051(2) -0.001(2) -0.0100(19) 0.009(2) C46 0.041(2) 0.055(3) 0.038(2) -0.0057(18) -0.0056(17) 0.0026(18) C47 0.041(2) 0.0284(19) 0.0306(18) 0.0000(14) -0.0010(15) 0.0007(15) C48 0.0373(19) 0.0323(19) 0.0299(18) 0.0007(14) 0.0012(15) 0.0021(15) C49 0.0345(19) 0.050(2) 0.037(2) 0.0003(17) -0.0069(16) -0.0003(17) C50 0.032(2) 0.056(3) 0.056(3) 0.011(2) -0.0091(18) 0.0013(18) C51 0.034(2) 0.050(2) 0.050(2) 0.0056(19) 0.0066(18) 0.0116(18) C52 0.039(2) 0.037(2) 0.042(2) 0.0045(16) 0.0028(17) 0.0124(17) C53 0.056(3) 0.048(2) 0.045(2) -0.0114(19) 0.010(2) 0.015(2) C54 0.067(3) 0.048(3) 0.044(2) -0.0178(19) 0.001(2) 0.005(2) C55 0.055(2) 0.031(2) 0.038(2) -0.0069(15) -0.0048(18) -0.0010(17) C56 0.067(3) 0.045(2) 0.047(2) -0.0165(19) -0.015(2) -0.006(2) C57 0.051(2) 0.058(3) 0.049(2) -0.008(2) -0.020(2) -0.012(2) C58 0.039(2) 0.041(2) 0.041(2) -0.0047(16) -0.0091(17) -0.0014(17) C59 0.0332(18) 0.0282(18) 0.0310(18) 0.0025(14) -0.0010(15) 0.0042(14) C60 0.0402(19) 0.0267(18) 0.0296(17) 0.0008(14) -0.0029(15) 0.0028(15) C61 0.0340(19) 0.043(2) 0.038(2) -0.0022(16) -0.0116(16) 0.0025(16) C62 0.045(2) 0.056(3) 0.051(2) -0.0089(19) -0.0226(19) -0.0019(19) C63 0.057(3) 0.051(2) 0.043(2) -0.0207(18) -0.0157(19) 0.004(2) C64 0.048(2) 0.040(2) 0.037(2) -0.0089(16) -0.0026(17) 0.0033(18) C65 0.063(3) 0.063(3) 0.050(3) -0.026(2) -0.001(2) 0.011(2) C66 0.047(2) 0.058(3) 0.058(3) -0.018(2) 0.010(2) 0.017(2) C67 0.0327(19) 0.043(2) 0.050(2) -0.0037(17) -0.0028(17) 0.0035(17) C68 0.034(2) 0.057(3) 0.070(3) -0.009(2) 0.003(2) 0.0082(19) C69 0.029(2) 0.064(3) 0.077(3) -0.008(2) -0.013(2) 0.0000(19) C70 0.035(2) 0.050(2) 0.057(2) -0.0130(19) -0.0115(18) 0.0012(18) C71 0.0318(18) 0.0317(19) 0.0292(17) 0.0002(14) -0.0015(14) 0.0008(14) C72 0.0325(18) 0.034(2) 0.0342(19) -0.0026(15) 0.0009(15) 0.0032(15) C73 0.037(2) 0.055(2) 0.038(2) -0.0049(17) -0.0028(17) 0.0016(18) C74 0.036(2) 0.063(3) 0.056(3) 0.009(2) -0.0063(19) 0.0026(19) C75 0.041(2) 0.053(3) 0.051(2) 0.009(2) 0.0092(19) 0.0137(19) C76 0.054(2) 0.033(2) 0.041(2) 0.0037(16) 0.0081(19) 0.0104(18) C77 0.073(3) 0.042(2) 0.043(2) -0.0063(19) 0.013(2) 0.017(2) C78 0.100(4) 0.038(2) 0.037(2) -0.0129(18) 0.008(2) 0.006(2) C79 0.071(3) 0.032(2) 0.0320(19) -0.0032(15) -0.0031(19) -0.0023(19) C80 0.098(4) 0.051(3) 0.043(2) -0.016(2) -0.013(3) -0.014(3) C81 0.075(3) 0.070(3) 0.045(2) -0.008(2) -0.024(2) -0.021(3) C82 0.054(2) 0.057(3) 0.039(2) -0.0033(18) -0.0137(19) -0.011(2) C83 0.040(2) 0.0307(19) 0.0283(17) -0.0015(14) 0.0072(15) 0.0016(15) C84 0.053(2) 0.0285(19) 0.0269(17) -0.0041(14) -0.0022(16) -0.0039(16) C85 0.040(2) 0.046(2) 0.037(2) -0.0057(16) -0.0094(17) -0.0003(17) C86 0.065(3) 0.063(3) 0.043(2) -0.010(2) -0.018(2) -0.004(2) C87 0.076(3) 0.059(3) 0.037(2) -0.0162(19) -0.008(2) 0.003(2) C88 0.053(2) 0.047(2) 0.0309(19) -0.0090(17) 0.0029(18) 0.0028(19) C89 0.075(3) 0.054(3) 0.043(2) -0.017(2) 0.015(2) 0.012(2) C90 0.047(3) 0.062(3) 0.055(3) -0.011(2) 0.012(2) 0.012(2) C91 0.036(2) 0.042(2) 0.048(2) 0.0036(18) 0.0099(18) 0.0081(17) C92 0.029(2) 0.056(3) 0.068(3) 0.008(2) 0.004(2) 0.0086(18) C93 0.031(2) 0.060(3) 0.069(3) -0.001(2) -0.007(2) 0.0008(19) C94 0.037(2) 0.063(3) 0.049(2) -0.006(2) -0.0055(18) -0.0001(19) C95 0.041(2) 0.034(2) 0.0300(18) -0.0042(14) 0.0007(15) 0.0053(16) C96 0.0365(19) 0.035(2) 0.0330(19) 0.0005(15) 0.0057(15) 0.0016(16) C97 0.0328(19) 0.032(2) 0.042(2) -0.0076(16) -0.0040(16) 0.0072(15) C98 0.0362(19) 0.033(2) 0.0331(18) -0.0114(15) -0.0016(15) 0.0011(15) C99 0.043(2) 0.036(2) 0.037(2) -0.0144(16) 0.0012(17) -0.0052(17) C100 0.067(3) 0.062(3) 0.046(2) -0.003(2) -0.022(2) -0.022(2) C101 0.047(2) 0.052(3) 0.055(3) -0.017(2) -0.006(2) -0.009(2) C102 0.056(3) 0.040(2) 0.058(3) -0.008(2) 0.010(2) -0.014(2) C103 0.044(2) 0.039(2) 0.052(2) -0.0092(18) -0.0117(19) -0.0020(18) C104 0.037(2) 0.046(2) 0.046(2) -0.0065(18) -0.0007(18) 0.0068(18) C105 0.040(2) 0.039(2) 0.048(2) -0.0102(18) -0.0005(18) 0.0033(17) C106 0.046(2) 0.047(2) 0.060(3) -0.014(2) -0.007(2) 0.0027(19) C107 0.059(3) 0.068(3) 0.070(3) -0.021(3) -0.015(2) -0.009(2) C108 0.053(3) 0.058(3) 0.095(4) -0.017(3) -0.019(3) -0.009(2) C109 0.058(3) 0.048(3) 0.090(4) 0.003(3) 0.003(3) -0.013(2) C110 0.063(3) 0.040(2) 0.059(3) -0.007(2) -0.004(2) -0.003(2) C111 0.038(2) 0.068(3) 0.038(2) 0.0037(19) -0.0077(18) 0.008(2) C112 0.0295(18) 0.053(2) 0.037(2) -0.0033(17) -0.0116(16) 0.0055(17) C113 0.0275(17) 0.051(2) 0.038(2) -0.0108(17) -0.0125(15) 0.0086(16) C114 0.037(2) 0.053(2) 0.041(2) -0.0097(18) -0.0099(17) 0.0033(18) C115 0.039(2) 0.051(2) 0.040(2) -0.0040(18) -0.0081(17) 0.0035(18) C116 0.053(2) 0.066(3) 0.040(2) -0.016(2) -0.0124(19) 0.010(2) C117 0.041(2) 0.057(3) 0.059(3) 0.004(2) -0.017(2) -0.0028(19) C118 0.035(2) 0.057(3) 0.052(2) 0.006(2) -0.0079(19) 0.0104(19) C119 0.0236(17) 0.047(2) 0.041(2) 0.0002(16) -0.0088(15) 0.0049(15) C120 0.0206(16) 0.043(2) 0.047(2) -0.0024(16) -0.0079(15) 0.0030(15) C121 0.036(2) 0.048(2) 0.043(2) -0.0050(17) -0.0053(17) -0.0016(17) C122 0.037(2) 0.047(2) 0.041(2) 0.0028(17) -0.0052(17) -0.0014(17) C123 0.044(2) 0.062(3) 0.041(2) -0.0056(19) -0.0106(18) 0.008(2) C124 0.038(2) 0.046(2) 0.060(3) 0.0080(19) -0.0145(19) -0.0073(18) Cu1 0.0258(2) 0.0345(2) 0.0250(2) -0.00651(16) 0.00009(16) -0.00053(17) Cu2 0.0304(2) 0.0415(3) 0.0287(2) -0.01248(18) -0.00048(17) 0.00170(18) Cu3 0.0244(2) 0.0337(2) 0.0241(2) -0.00393(16) -0.00173(16) -0.00045(17) Cu4 0.0267(2) 0.0366(2) 0.0261(2) -0.00576(17) -0.00222(16) -0.00074(17) Cu5 0.0258(2) 0.0359(2) 0.0260(2) -0.00561(17) -0.00309(16) -0.00068(17) Cu6 0.0255(2) 0.0364(2) 0.0264(2) -0.00555(17) -0.00251(16) -0.00130(17) Cu7 0.0283(2) 0.0446(3) 0.0297(2) -0.01354(18) -0.00077(17) -0.00060(18) Cu8 0.0255(2) 0.0411(3) 0.0286(2) -0.00966(18) 0.00055(17) 0.00026(18) N1 0.0291(15) 0.0394(17) 0.0286(15) -0.0049(12) -0.0004(12) 0.0017(13) N2 0.0271(14) 0.0326(16) 0.0286(14) -0.0058(12) 0.0015(12) 0.0009(12) N3 0.0435(18) 0.0411(18) 0.0304(15) -0.0070(13) -0.0037(14) -0.0032(14) N4 0.0427(18) 0.0416(18) 0.0304(16) -0.0037(13) 0.0048(14) 0.0061(14) N5 0.0264(14) 0.0361(16) 0.0292(15) -0.0016(12) -0.0038(12) -0.0001(12) N6 0.0280(14) 0.0271(15) 0.0292(14) -0.0011(11) -0.0040(12) 0.0013(11) N7 0.0337(16) 0.0334(16) 0.0313(15) -0.0046(12) -0.0027(13) -0.0019(13) N8 0.0335(16) 0.0392(17) 0.0299(15) -0.0032(12) -0.0035(13) 0.0020(13) N9 0.0307(15) 0.0376(17) 0.0284(15) 0.0000(12) -0.0043(12) 0.0009(12) N10 0.0316(15) 0.0294(15) 0.0308(15) -0.0009(12) -0.0051(12) -0.0016(12) N11 0.0300(15) 0.0285(15) 0.0291(14) -0.0017(11) -0.0039(12) 0.0007(12) N12 0.0275(15) 0.0371(17) 0.0379(16) -0.0041(13) -0.0048(13) -0.0024(12) N13 0.0301(15) 0.0415(18) 0.0318(15) -0.0054(13) -0.0001(13) 0.0004(13) N14 0.0390(17) 0.0384(17) 0.0299(15) -0.0056(12) -0.0027(13) -0.0024(13) N15 0.0340(16) 0.0348(17) 0.0304(15) -0.0041(12) -0.0010(13) 0.0019(13) N16 0.0289(15) 0.0446(18) 0.0367(16) -0.0061(13) -0.0025(13) 0.0014(13) N17 0.071(3) 0.043(2) 0.057(2) -0.0031(17) -0.004(2) -0.0045(18) N18 0.088(3) 0.065(3) 0.080(3) -0.002(2) 0.005(3) 0.004(2) N19 0.064(2) 0.054(2) 0.059(2) -0.0147(18) -0.0270(19) 0.0008(19) N20 0.053(2) 0.054(2) 0.062(2) -0.0107(18) -0.0254(18) 0.0008(17) O1 0.0273(12) 0.0391(14) 0.0319(12) -0.0084(10) -0.0038(10) -0.0026(10) O2 0.0246(11) 0.0335(13) 0.0261(11) -0.0059(9) -0.0016(9) -0.0002(9) O3 0.0249(12) 0.0540(16) 0.0267(12) -0.0083(11) -0.0052(10) -0.0019(11) O4 0.0238(11) 0.0382(13) 0.0270(11) -0.0042(10) -0.0058(9) 0.0013(10) O5 0.0237(11) 0.0409(14) 0.0238(11) -0.0023(9) -0.0068(9) -0.0008(10) O6 0.0272(12) 0.0674(18) 0.0333(13) -0.0151(12) -0.0031(10) -0.0105(12) O7 0.0246(11) 0.0366(13) 0.0269(11) -0.0062(9) -0.0029(9) 0.0006(10) O8 0.0294(12) 0.0469(15) 0.0361(13) -0.0131(11) -0.0044(10) -0.0038(11) O9 0.0454(15) 0.0405(15) 0.0539(16) -0.0115(12) 0.0127(13) -0.0019(12) O10 0.0679(18) 0.0346(15) 0.0385(14) -0.0082(11) -0.0123(13) -0.0092(13) O11 0.0436(15) 0.0536(18) 0.0559(17) -0.0001(14) -0.0138(13) -0.0046(13) O12 0.257(6) 0.082(3) 0.085(3) 0.003(2) -0.101(3) -0.054(3) O13 0.0650(18) 0.0409(16) 0.0415(15) -0.0096(12) -0.0042(13) -0.0066(13) O14 0.0514(17) 0.0557(19) 0.069(2) -0.0143(15) 0.0113(15) 0.0018(14) O15 0.061(2) 0.069(2) 0.077(2) -0.0030(17) -0.0251(17) -0.0120(17) O16 0.160(4) 0.105(3) 0.072(2) -0.034(2) -0.031(3) -0.010(3) O17 0.0373(17) 0.137(3) 0.0517(18) 0.0172(19) -0.0016(14) -0.0046(18) O18 0.0427(16) 0.104(3) 0.0392(15) -0.0077(15) -0.0157(13) 0.0078(16) O19 0.0450(16) 0.064(2) 0.085(2) -0.0332(17) -0.0171(15) 0.0152(15) O20 0.0363(15) 0.079(2) 0.074(2) -0.0310(16) -0.0105(14) -0.0031(14) O21 0.0468(17) 0.124(3) 0.0387(16) -0.0117(17) -0.0121(14) 0.0157(18) O22 0.0517(19) 0.106(3) 0.063(2) 0.0305(18) -0.0015(16) -0.0114(18) O23 0.0307(14) 0.0680(19) 0.0603(18) -0.0189(14) -0.0022(13) -0.0088(13) O24 0.0412(16) 0.062(2) 0.103(2) -0.0338(18) 0.0068(16) 0.0034(15) O25 0.227(6) 0.067(3) 0.105(3) 0.006(2) -0.080(3) -0.025(3) O26 0.124(3) 0.084(3) 0.084(2) -0.023(2) -0.025(2) 0.038(2) O27 0.108(3) 0.065(2) 0.066(2) -0.0110(17) -0.014(2) -0.0083(19) O28 0.080(2) 0.094(3) 0.088(2) -0.010(2) -0.029(2) 0.007(2) O29 0.0540(19) 0.093(3) 0.066(2) 0.0123(18) -0.0086(16) 0.0053(17) O30 0.077(2) 0.095(3) 0.079(2) -0.016(2) -0.0041(19) -0.008(2) O31 0.100(3) 0.095(3) 0.088(3) 0.026(2) 0.033(2) 0.026(2) O32 0.078(2) 0.073(2) 0.118(3) 0.006(2) -0.044(2) -0.0138(19) O33 0.129(4) 0.164(5) 0.166(5) -0.052(4) -0.021(4) 0.009(4) O34 0.190(5) 0.127(4) 0.109(3) -0.045(3) -0.033(3) 0.030(4) O35 0.163(5) 0.136(4) 0.126(4) 0.016(3) -0.034(3) 0.016(4) O36 0.064(5) 0.068(8) 0.096(9) 0.013(5) 0.009(6) 0.000(5) O37 0.130(4) 0.118(4) 0.107(3) 0.002(3) -0.025(3) -0.014(3) O38 0.115(3) 0.089(3) 0.157(4) 0.007(3) -0.015(3) 0.009(3) O39 0.081(3) 0.085(3) 0.277(6) 0.074(3) -0.101(3) -0.031(2) O40 0.120(4) 0.085(3) 0.141(4) 0.004(3) -0.006(3) -0.012(3) O41 0.123(3) 0.088(3) 0.101(3) 0.008(2) -0.020(3) -0.009(2) O42 0.111(7) 0.175(9) 0.145(8) -0.061(7) -0.074(6) 0.099(7) O43 0.108(6) 0.106(6) 0.137(7) -0.066(5) -0.071(5) 0.054(5) O44 0.062(4) 0.045(4) 0.164(7) -0.013(4) 0.019(5) -0.035(3) O45 0.091(4) 0.197(7) 0.103(4) -0.088(5) -0.037(3) 0.034(4) O46 0.211(6) 0.114(4) 0.138(4) -0.014(3) -0.022(4) 0.023(4) O47 0.060(2) 0.098(3) 0.110(3) 0.001(2) 0.004(2) -0.010(2) O48 0.24(3) 0.16(2) 0.073(11) -0.016(9) -0.012(12) -0.073(19) O49 0.056(5) 0.057(6) 0.084(7) -0.010(4) -0.027(5) 0.003(4) O50 0.34(3) 0.074(9) 0.111(11) 0.033(8) -0.120(15) -0.082(14) O51 0.25(4) 0.097(16) 0.132(17) -0.036(12) 0.04(2) -0.07(2) O52 0.25(3) 0.126(11) 0.116(19) -0.040(15) -0.011(18) -0.023(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.324(4) . ? C1 C2 1.393(5) . ? C1 H1 0.9300 . ? C2 C3 1.372(5) . ? C2 H2 0.9300 . ? C3 C4 1.391(5) . ? C3 H3 0.9300 . ? C4 C11 1.397(4) . ? C4 C5 1.436(5) . ? C5 C6 1.342(5) . ? C5 H5 0.9300 . ? C6 C7 1.436(5) . ? C6 H6 0.9300 . ? C7 C8 1.390(5) . ? C7 C12 1.401(4) . ? C8 C9 1.366(5) . ? C8 H8 0.9300 . ? C9 C10 1.395(5) . ? C9 H9 0.9300 . ? C10 N2 1.323(4) . ? C10 H10 0.9300 . ? C11 N1 1.361(4) . ? C11 C12 1.425(5) . ? C12 N2 1.367(4) . ? C13 N3 1.318(5) . ? C13 C14 1.405(5) . ? C13 H13 0.9300 . ? C14 C15 1.363(6) . ? C14 H14 0.9300 . ? C15 C16 1.388(7) . ? C15 H15 0.9300 . ? C16 C23 1.399(5) . ? C16 C17 1.446(6) . ? C17 C18 1.325(7) . ? C17 H17 0.9300 . ? C18 C19 1.423(6) . ? C18 H18 0.9300 . ? C19 C24 1.408(5) . ? C19 C20 1.423(7) . ? C20 C21 1.348(7) . ? C20 H20 0.9300 . ? C21 C22 1.391(5) . ? C21 H21 0.9300 . ? C22 N4 1.334(5) . ? C22 H22 0.9300 . ? C23 N3 1.355(4) . ? C23 C24 1.425(5) . ? C24 N4 1.352(4) . ? C25 N5 1.327(4) . ? C25 C26 1.406(5) . ? C25 H25 0.9300 . ? C26 C27 1.363(5) . ? C26 H26 0.9300 . ? C27 C28 1.391(5) . ? C27 H27 0.9300 . ? C28 C35 1.409(4) . ? C28 C29 1.426(5) . ? C29 C30 1.342(6) . ? C29 H29 0.9300 . ? C30 C31 1.431(5) . ? C30 H30 0.9300 . ? C31 C36 1.405(4) . ? C31 C32 1.411(5) . ? C32 C33 1.362(5) . ? C32 H32 0.9300 . ? C33 C34 1.386(5) . ? C33 H33 0.9300 . ? C34 N6 1.336(4) . ? C34 H34 0.9300 . ? C35 N5 1.354(4) . ? C35 C36 1.424(5) . ? C36 N6 1.365(4) . ? C37 N7 1.323(4) . ? C37 C38 1.392(5) . ? C37 H37 0.9300 . ? C38 C39 1.358(5) . ? C38 H38 0.9300 . ? C39 C40 1.404(6) . ? C39 H39 0.9300 . ? C40 C47 1.398(5) . ? C40 C41 1.432(5) . ? C41 C42 1.347(6) . ? C41 H41 0.9300 . ? C42 C43 1.423(5) . ? C42 H42 0.9300 . ? C43 C48 1.395(5) . ? C43 C44 1.403(6) . ? C44 C45 1.370(6) . ? C44 H44 0.9300 . ? C45 C46 1.392(5) . ? C45 H45 0.9300 . ? C46 N8 1.333(4) . ? C46 H46 0.9300 . ? C47 N7 1.362(4) . ? C47 C48 1.428(5) . ? C48 N8 1.356(4) . ? C49 N9 1.332(4) . ? C49 C50 1.402(5) . ? C49 H49 0.9300 . ? C50 C51 1.364(5) . ? C50 H50 0.9300 . ? C51 C52 1.399(5) . ? C51 H51 0.9300 . ? C52 C59 1.400(4) . ? C52 C53 1.432(5) . ? C53 C54 1.349(6) . ? C53 H53 0.9300 . ? C54 C55 1.429(5) . ? C54 H54 0.9300 . ? C55 C56 1.404(5) . ? C55 C60 1.404(5) . ? C56 C57 1.365(5) . ? C56 H56 0.9300 . ? C57 C58 1.384(5) . ? C57 H57 0.9300 . ? C58 N10 1.334(4) . ? C58 H58 0.9300 . ? C59 N9 1.358(4) . ? C59 C60 1.429(5) . ? C60 N10 1.358(4) . ? C61 N11 1.323(4) . ? C61 C62 1.397(5) . ? C61 H61 0.9300 . ? C62 C63 1.362(5) . ? C62 H62 0.9300 . ? C63 C64 1.393(5) . ? C63 H63 0.9300 . ? C64 C71 1.398(5) . ? C64 C65 1.422(5) . ? C65 C66 1.347(6) . ? C65 H65 0.9300 . ? C66 C67 1.435(5) . ? C66 H66 0.9300 . ? C67 C72 1.401(4) . ? C67 C68 1.403(5) . ? C68 C69 1.359(6) . ? C68 H68 0.9300 . ? C69 C70 1.396(5) . ? C69 H69 0.9300 . ? C70 N12 1.330(4) . ? C70 H70 0.9300 . ? C71 N11 1.363(4) . ? C71 C72 1.435(5) . ? C72 N12 1.355(4) . ? C73 N13 1.319(4) . ? C73 C74 1.399(5) . ? C73 H73 0.9300 . ? C74 C75 1.369(6) . ? C74 H74 0.9300 . ? C75 C76 1.395(6) . ? C75 H75 0.9300 . ? C76 C83 1.406(5) . ? C76 C77 1.425(5) . ? C77 C78 1.341(6) . ? C77 H77 0.9300 . ? C78 C79 1.438(6) . ? C78 H78 0.9300 . ? C79 C80 1.393(6) . ? C79 C84 1.410(5) . ? C80 C81 1.360(6) . ? C80 H80 0.9300 . ? C81 C82 1.402(5) . ? C81 H81 0.9300 . ? C82 N14 1.312(5) . ? C82 H82 0.9300 . ? C83 N13 1.354(4) . ? C83 C84 1.426(5) . ? C84 N14 1.361(4) . ? C85 N15 1.333(4) . ? C85 C86 1.380(5) . ? C85 H85 0.9300 . ? C86 C87 1.370(6) . ? C86 H86 0.9300 . ? C87 C88 1.400(6) . ? C87 H87 0.9300 . ? C88 C95 1.393(5) . ? C88 C89 1.444(5) . ? C89 C90 1.342(6) . ? C89 H89 0.9300 . ? C90 C91 1.428(6) . ? C90 H90 0.9300 . ? C91 C92 1.400(6) . ? C91 C96 1.405(5) . ? C92 C93 1.356(6) . ? C92 H92 0.9300 . ? C93 C94 1.392(5) . ? C93 H93 0.9300 . ? C94 N16 1.320(5) . ? C94 H94 0.9300 . ? C95 N15 1.363(4) . ? C95 C96 1.443(5) . ? C96 N16 1.345(4) . ? C97 O9 1.233(4) . ? C97 O10 1.274(4) . ? C97 C98 1.507(5) . ? C98 C103 1.374(5) . ? C98 C99 1.385(5) . ? C99 C101 1.404(5) . ? C99 C100 1.502(6) . ? C100 O12 1.243(5) . ? C100 O11 1.246(5) . ? C101 C102 1.363(6) . ? C101 H101 0.9300 . ? C102 N17 1.336(5) . ? C102 H102 0.9300 . ? C103 N17 1.347(5) . ? C103 H103 0.9300 . ? C104 O13 1.248(4) . ? C104 O14 1.253(4) . ? C104 C105 1.502(5) . ? C105 C106 1.375(5) . ? C105 C110 1.377(5) . ? C106 C108 1.405(6) . ? C106 C107 1.496(6) . ? C107 O15 1.248(5) . ? C107 O16 1.249(5) . ? C108 C109 1.327(7) . ? C108 H108 0.9300 . ? C109 N18 1.348(6) . ? C109 H109 0.9300 . ? C110 N18 1.362(6) . ? C110 H110 0.9300 . ? C111 O18 1.239(4) . ? C111 O17 1.249(4) . ? C111 C112 1.510(5) . ? C112 C117 1.382(5) . ? C112 C113 1.393(5) . ? C113 C115 1.390(5) . ? C113 C114 1.516(5) . ? C114 O19 1.234(4) . ? C114 O20 1.252(4) . ? C115 C116 1.377(5) . ? C115 H115 0.9300 . ? C116 N19 1.326(5) . ? C116 H116 0.9300 . ? C117 N19 1.335(5) . ? C117 H117 0.9300 . ? C118 O21 1.231(5) . ? C118 O22 1.251(5) . ? C118 C119 1.504(5) . ? C119 C124 1.387(5) . ? C119 C120 1.390(5) . ? C120 C122 1.382(5) . ? C120 C121 1.514(5) . ? C121 O24 1.242(4) . ? C121 O23 1.253(4) . ? C122 C123 1.374(5) . ? C122 H122 0.9300 . ? C123 N20 1.340(5) . ? C123 H123 0.9300 . ? C124 N20 1.336(5) . ? C124 H124 0.9300 . ? Cu1 O1 1.925(2) . ? Cu1 O2 1.968(2) . ? Cu1 N1 2.014(3) . ? Cu1 N2 2.035(3) . ? Cu1 O10 2.286(2) . ? Cu1 Cu2 2.8529(5) . ? Cu2 O1 1.925(2) . ? Cu2 O2 1.971(2) . ? Cu2 N3 2.005(3) . ? Cu2 N4 2.019(3) . ? Cu3 O3 1.927(2) . ? Cu3 O4 1.973(2) . ? Cu3 N6 2.014(3) . ? Cu3 N5 2.044(3) . ? Cu3 O2 2.312(2) . ? Cu3 Cu4 2.9761(5) . ? Cu4 O3 1.934(2) . ? Cu4 O4 1.952(2) . ? Cu4 N7 2.008(3) . ? Cu4 N8 2.028(3) . ? Cu4 O5 2.341(2) . ? Cu5 O6 1.921(2) . ? Cu5 O5 1.951(2) . ? Cu5 N10 2.003(3) . ? Cu5 N9 2.025(3) . ? Cu5 O4 2.339(2) . ? Cu5 Cu6 2.9777(5) . ? Cu6 O6 1.918(2) . ? Cu6 O5 1.982(2) . ? Cu6 N11 2.009(3) . ? Cu6 N12 2.049(3) . ? Cu6 O7 2.287(2) . ? Cu7 O8 1.906(2) . ? Cu7 O7 1.966(2) . ? Cu7 N13 2.007(3) . ? Cu7 N14 2.015(3) . ? Cu7 Cu8 2.8408(5) . ? Cu8 O8 1.931(2) . ? Cu8 O7 1.974(2) . ? Cu8 N16 2.006(3) . ? Cu8 N15 2.016(3) . ? Cu8 O13 2.234(3) . ? O1 H1C 0.8500 . ? O2 H2C 0.8500 . ? O3 H3C 0.8500 . ? O4 H4C 0.8499 . ? O5 H5C 0.8499 . ? O6 H6C 0.8501 . ? O7 H7C 0.8501 . ? O8 H8C 0.8501 . ? O25 H25A 0.8502 . ? O25 H25B 0.8500 . ? O26 H26A 0.8499 . ? O26 H26B 0.8501 . ? O27 H27A 0.8500 . ? O27 H27B 0.8501 . ? O28 H28A 0.8500 . ? O28 H28B 0.8500 . ? O29 H29A 0.8502 . ? O29 H29B 0.8499 . ? O30 H30A 0.8502 . ? O30 H30B 0.8499 . ? O31 H31A 0.8500 . ? O31 H31B 0.8499 . ? O32 H32A 0.8500 . ? O32 H32B 0.8501 . ? O33 H33A 0.8501 . ? O33 H33B 0.8499 . ? O34 H34A 0.8500 . ? O34 H34B 0.8500 . ? O35 H35A 0.8500 . ? O35 H35B 0.8501 . ? O36 O49 0.713(11) . ? O37 H37A 0.8500 . ? O37 H37B 0.8501 . ? O38 H38A 0.8500 . ? O38 H38B 0.8501 . ? O39 H39A 0.8500 . ? O39 H39B 0.8499 . ? O40 H40A 0.8500 . ? O40 H40B 0.8501 . ? O41 H41A 0.8500 . ? O41 H41B 0.8500 . ? O46 H46A 0.8500 . ? O46 H46B 0.8501 . ? O47 H47A 0.8500 . ? O47 H47B 0.8499 . ? O48 O52 0.65(4) . ? O50 O51 0.96(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 122.8(3) . . ? N1 C1 H1 118.6 . . ? C2 C1 H1 118.6 . . ? C3 C2 C1 119.4(4) . . ? C3 C2 H2 120.3 . . ? C1 C2 H2 120.3 . . ? C2 C3 C4 119.2(3) . . ? C2 C3 H3 120.4 . . ? C4 C3 H3 120.4 . . ? C3 C4 C11 118.2(3) . . ? C3 C4 C5 124.2(3) . . ? C11 C4 C5 117.6(3) . . ? C6 C5 C4 121.7(3) . . ? C6 C5 H5 119.2 . . ? C4 C5 H5 119.2 . . ? C5 C6 C7 121.8(3) . . ? C5 C6 H6 119.1 . . ? C7 C6 H6 119.1 . . ? C8 C7 C12 117.6(3) . . ? C8 C7 C6 124.9(3) . . ? C12 C7 C6 117.5(3) . . ? C9 C8 C7 119.0(3) . . ? C9 C8 H8 120.5 . . ? C7 C8 H8 120.5 . . ? C8 C9 C10 120.2(3) . . ? C8 C9 H9 119.9 . . ? C10 C9 H9 119.9 . . ? N2 C10 C9 122.5(3) . . ? N2 C10 H10 118.8 . . ? C9 C10 H10 118.8 . . ? N1 C11 C4 122.4(3) . . ? N1 C11 C12 117.0(3) . . ? C4 C11 C12 120.7(3) . . ? N2 C12 C7 123.1(3) . . ? N2 C12 C11 116.2(3) . . ? C7 C12 C11 120.7(3) . . ? N3 C13 C14 121.4(4) . . ? N3 C13 H13 119.3 . . ? C14 C13 H13 119.3 . . ? C15 C14 C13 119.9(5) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C14 C15 C16 119.9(4) . . ? C14 C15 H15 120.1 . . ? C16 C15 H15 120.1 . . ? C15 C16 C23 116.7(4) . . ? C15 C16 C17 124.8(4) . . ? C23 C16 C17 118.5(5) . . ? C18 C17 C16 121.7(4) . . ? C18 C17 H17 119.2 . . ? C16 C17 H17 119.2 . . ? C17 C18 C19 121.2(4) . . ? C17 C18 H18 119.4 . . ? C19 C18 H18 119.4 . . ? C24 C19 C20 116.3(4) . . ? C24 C19 C18 118.9(5) . . ? C20 C19 C18 124.8(4) . . ? C21 C20 C19 119.8(4) . . ? C21 C20 H20 120.1 . . ? C19 C20 H20 120.1 . . ? C20 C21 C22 120.1(5) . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? N4 C22 C21 122.4(4) . . ? N4 C22 H22 118.8 . . ? C21 C22 H22 118.8 . . ? N3 C23 C16 123.5(4) . . ? N3 C23 C24 116.9(3) . . ? C16 C23 C24 119.6(4) . . ? N4 C24 C19 123.2(4) . . ? N4 C24 C23 116.7(3) . . ? C19 C24 C23 120.1(4) . . ? N5 C25 C26 122.0(3) . . ? N5 C25 H25 119.0 . . ? C26 C25 H25 119.0 . . ? C27 C26 C25 119.7(4) . . ? C27 C26 H26 120.1 . . ? C25 C26 H26 120.1 . . ? C26 C27 C28 120.2(3) . . ? C26 C27 H27 119.9 . . ? C28 C27 H27 119.9 . . ? C27 C28 C35 116.3(3) . . ? C27 C28 C29 125.2(3) . . ? C35 C28 C29 118.5(3) . . ? C30 C29 C28 121.6(3) . . ? C30 C29 H29 119.2 . . ? C28 C29 H29 119.2 . . ? C29 C30 C31 121.4(3) . . ? C29 C30 H30 119.3 . . ? C31 C30 H30 119.3 . . ? C36 C31 C32 117.0(3) . . ? C36 C31 C30 118.3(3) . . ? C32 C31 C30 124.7(3) . . ? C33 C32 C31 119.5(3) . . ? C33 C32 H32 120.3 . . ? C31 C32 H32 120.3 . . ? C32 C33 C34 120.2(3) . . ? C32 C33 H33 119.9 . . ? C34 C33 H33 119.9 . . ? N6 C34 C33 122.6(3) . . ? N6 C34 H34 118.7 . . ? C33 C34 H34 118.7 . . ? N5 C35 C28 123.9(3) . . ? N5 C35 C36 116.4(3) . . ? C28 C35 C36 119.7(3) . . ? N6 C36 C31 123.0(3) . . ? N6 C36 C35 116.6(3) . . ? C31 C36 C35 120.4(3) . . ? N7 C37 C38 122.3(4) . . ? N7 C37 H37 118.9 . . ? C38 C37 H37 118.9 . . ? C39 C38 C37 119.8(4) . . ? C39 C38 H38 120.1 . . ? C37 C38 H38 120.1 . . ? C38 C39 C40 119.8(4) . . ? C38 C39 H39 120.1 . . ? C40 C39 H39 120.1 . . ? C47 C40 C39 117.1(3) . . ? C47 C40 C41 118.4(4) . . ? C39 C40 C41 124.5(4) . . ? C42 C41 C40 121.1(4) . . ? C42 C41 H41 119.4 . . ? C40 C41 H41 119.4 . . ? C41 C42 C43 121.3(4) . . ? C41 C42 H42 119.4 . . ? C43 C42 H42 119.4 . . ? C48 C43 C44 116.8(4) . . ? C48 C43 C42 119.0(4) . . ? C44 C43 C42 124.2(4) . . ? C45 C44 C43 119.6(4) . . ? C45 C44 H44 120.2 . . ? C43 C44 H44 120.2 . . ? C44 C45 C46 119.6(4) . . ? C44 C45 H45 120.2 . . ? C46 C45 H45 120.2 . . ? N8 C46 C45 122.7(4) . . ? N8 C46 H46 118.7 . . ? C45 C46 H46 118.7 . . ? N7 C47 C40 122.6(3) . . ? N7 C47 C48 117.1(3) . . ? C40 C47 C48 120.3(3) . . ? N8 C48 C43 124.0(3) . . ? N8 C48 C47 116.2(3) . . ? C43 C48 C47 119.8(3) . . ? N9 C49 C50 122.7(3) . . ? N9 C49 H49 118.6 . . ? C50 C49 H49 118.6 . . ? C51 C50 C49 119.4(4) . . ? C51 C50 H50 120.3 . . ? C49 C50 H50 120.3 . . ? C50 C51 C52 119.6(3) . . ? C50 C51 H51 120.2 . . ? C52 C51 H51 120.2 . . ? C51 C52 C59 117.2(3) . . ? C51 C52 C53 124.4(3) . . ? C59 C52 C53 118.4(4) . . ? C54 C53 C52 121.9(4) . . ? C54 C53 H53 119.1 . . ? C52 C53 H53 119.1 . . ? C53 C54 C55 120.9(4) . . ? C53 C54 H54 119.5 . . ? C55 C54 H54 119.5 . . ? C56 C55 C60 116.9(3) . . ? C56 C55 C54 124.7(3) . . ? C60 C55 C54 118.4(4) . . ? C57 C56 C55 119.5(3) . . ? C57 C56 H56 120.3 . . ? C55 C56 H56 120.3 . . ? C56 C57 C58 120.1(4) . . ? C56 C57 H57 119.9 . . ? C58 C57 H57 119.9 . . ? N10 C58 C57 122.3(3) . . ? N10 C58 H58 118.8 . . ? C57 C58 H58 118.8 . . ? N9 C59 C52 123.6(3) . . ? N9 C59 C60 116.6(3) . . ? C52 C59 C60 119.8(3) . . ? N10 C60 C55 123.1(3) . . ? N10 C60 C59 116.3(3) . . ? C55 C60 C59 120.6(3) . . ? N11 C61 C62 121.6(3) . . ? N11 C61 H61 119.2 . . ? C62 C61 H61 119.2 . . ? C63 C62 C61 120.4(4) . . ? C63 C62 H62 119.8 . . ? C61 C62 H62 119.8 . . ? C62 C63 C64 119.7(3) . . ? C62 C63 H63 120.1 . . ? C64 C63 H63 120.1 . . ? C63 C64 C71 116.5(3) . . ? C63 C64 C65 124.3(3) . . ? C71 C64 C65 119.2(4) . . ? C66 C65 C64 121.1(4) . . ? C66 C65 H65 119.4 . . ? C64 C65 H65 119.4 . . ? C65 C66 C67 121.4(4) . . ? C65 C66 H66 119.3 . . ? C67 C66 H66 119.3 . . ? C72 C67 C68 116.7(3) . . ? C72 C67 C66 118.5(4) . . ? C68 C67 C66 124.8(4) . . ? C69 C68 C67 119.9(4) . . ? C69 C68 H68 120.1 . . ? C67 C68 H68 120.1 . . ? C68 C69 C70 119.5(4) . . ? C68 C69 H69 120.2 . . ? C70 C69 H69 120.2 . . ? N12 C70 C69 122.8(4) . . ? N12 C70 H70 118.6 . . ? C69 C70 H70 118.6 . . ? N11 C71 C64 123.9(3) . . ? N11 C71 C72 116.2(3) . . ? C64 C71 C72 120.0(3) . . ? N12 C72 C67 123.7(3) . . ? N12 C72 C71 116.4(3) . . ? C67 C72 C71 119.8(3) . . ? N13 C73 C74 123.7(4) . . ? N13 C73 H73 118.1 . . ? C74 C73 H73 118.1 . . ? C75 C74 C73 117.9(4) . . ? C75 C74 H74 121.0 . . ? C73 C74 H74 121.0 . . ? C74 C75 C76 120.7(4) . . ? C74 C75 H75 119.6 . . ? C76 C75 H75 119.6 . . ? C75 C76 C83 116.7(3) . . ? C75 C76 C77 125.1(4) . . ? C83 C76 C77 118.3(4) . . ? C78 C77 C76 122.0(4) . . ? C78 C77 H77 119.0 . . ? C76 C77 H77 119.0 . . ? C77 C78 C79 121.3(4) . . ? C77 C78 H78 119.3 . . ? C79 C78 H78 119.3 . . ? C80 C79 C84 116.8(4) . . ? C80 C79 C78 125.3(4) . . ? C84 C79 C78 117.9(4) . . ? C81 C80 C79 119.8(4) . . ? C81 C80 H80 120.1 . . ? C79 C80 H80 120.1 . . ? C80 C81 C82 119.9(4) . . ? C80 C81 H81 120.0 . . ? C82 C81 H81 120.0 . . ? N14 C82 C81 122.1(4) . . ? N14 C82 H82 118.9 . . ? C81 C82 H82 118.9 . . ? N13 C83 C76 123.2(4) . . ? N13 C83 C84 116.7(3) . . ? C76 C83 C84 120.1(3) . . ? N14 C84 C79 122.9(4) . . ? N14 C84 C83 116.8(3) . . ? C79 C84 C83 120.4(3) . . ? N15 C85 C86 122.3(4) . . ? N15 C85 H85 118.8 . . ? C86 C85 H85 118.8 . . ? C87 C86 C85 120.1(4) . . ? C87 C86 H86 119.9 . . ? C85 C86 H86 119.9 . . ? C86 C87 C88 119.5(4) . . ? C86 C87 H87 120.3 . . ? C88 C87 H87 120.3 . . ? C95 C88 C87 116.9(4) . . ? C95 C88 C89 118.3(4) . . ? C87 C88 C89 124.7(4) . . ? C90 C89 C88 121.8(4) . . ? C90 C89 H89 119.1 . . ? C88 C89 H89 119.1 . . ? C89 C90 C91 121.2(4) . . ? C89 C90 H90 119.4 . . ? C91 C90 H90 119.4 . . ? C92 C91 C96 116.2(4) . . ? C92 C91 C90 125.1(4) . . ? C96 C91 C90 118.6(4) . . ? C93 C92 C91 120.3(4) . . ? C93 C92 H92 119.8 . . ? C91 C92 H92 119.8 . . ? C92 C93 C94 119.1(4) . . ? C92 C93 H93 120.4 . . ? C94 C93 H93 120.4 . . ? N16 C94 C93 122.8(4) . . ? N16 C94 H94 118.6 . . ? C93 C94 H94 118.6 . . ? N15 C95 C88 123.5(3) . . ? N15 C95 C96 116.6(3) . . ? C88 C95 C96 119.9(3) . . ? N16 C96 C91 123.4(4) . . ? N16 C96 C95 116.5(3) . . ? C91 C96 C95 120.1(3) . . ? O9 C97 O10 125.7(3) . . ? O9 C97 C98 118.6(3) . . ? O10 C97 C98 115.6(3) . . ? C103 C98 C99 117.6(3) . . ? C103 C98 C97 119.4(3) . . ? C99 C98 C97 123.0(3) . . ? C98 C99 C101 118.2(4) . . ? C98 C99 C100 123.4(3) . . ? C101 C99 C100 118.0(4) . . ? O12 C100 O11 125.0(4) . . ? O12 C100 C99 117.8(4) . . ? O11 C100 C99 117.1(3) . . ? C102 C101 C99 119.7(4) . . ? C102 C101 H101 120.1 . . ? C99 C101 H101 120.1 . . ? N17 C102 C101 122.9(4) . . ? N17 C102 H102 118.6 . . ? C101 C102 H102 118.6 . . ? N17 C103 C98 124.7(4) . . ? N17 C103 H103 117.7 . . ? C98 C103 H103 117.7 . . ? O13 C104 O14 124.6(4) . . ? O13 C104 C105 116.8(3) . . ? O14 C104 C105 118.5(3) . . ? C106 C105 C110 117.7(4) . . ? C106 C105 C104 123.6(4) . . ? C110 C105 C104 118.7(4) . . ? C105 C106 C108 117.6(4) . . ? C105 C106 C107 123.5(4) . . ? C108 C106 C107 118.8(4) . . ? O15 C107 O16 125.6(5) . . ? O15 C107 C106 116.6(4) . . ? O16 C107 C106 117.7(5) . . ? C109 C108 C106 122.5(5) . . ? C109 C108 H108 118.8 . . ? C106 C108 H108 118.8 . . ? C108 C109 N18 120.6(4) . . ? C108 C109 H109 119.7 . . ? N18 C109 H109 119.7 . . ? N18 C110 C105 123.5(4) . . ? N18 C110 H110 118.2 . . ? C105 C110 H110 118.2 . . ? O18 C111 O17 126.4(4) . . ? O18 C111 C112 116.6(3) . . ? O17 C111 C112 117.0(4) . . ? C117 C112 C113 117.2(3) . . ? C117 C112 C111 120.1(4) . . ? C113 C112 C111 122.5(3) . . ? C115 C113 C112 118.2(3) . . ? C115 C113 C114 119.6(3) . . ? C112 C113 C114 122.0(3) . . ? O19 C114 O20 126.6(4) . . ? O19 C114 C113 116.3(3) . . ? O20 C114 C113 117.1(3) . . ? C116 C115 C113 119.3(4) . . ? C116 C115 H115 120.4 . . ? C113 C115 H115 120.4 . . ? N19 C116 C115 123.7(4) . . ? N19 C116 H116 118.1 . . ? C115 C116 H116 118.1 . . ? N19 C117 C112 125.3(4) . . ? N19 C117 H117 117.3 . . ? C112 C117 H117 117.3 . . ? O21 C118 O22 126.8(4) . . ? O21 C118 C119 116.4(3) . . ? O22 C118 C119 116.7(4) . . ? C124 C119 C120 117.7(3) . . ? C124 C119 C118 118.7(3) . . ? C120 C119 C118 123.3(3) . . ? C122 C120 C119 117.8(3) . . ? C122 C120 C121 119.4(3) . . ? C119 C120 C121 122.6(3) . . ? O24 C121 O23 126.8(4) . . ? O24 C121 C120 116.5(3) . . ? O23 C121 C120 116.6(3) . . ? C123 C122 C120 120.5(4) . . ? C123 C122 H122 119.8 . . ? C120 C122 H122 119.8 . . ? N20 C123 C122 122.5(4) . . ? N20 C123 H123 118.7 . . ? C122 C123 H123 118.7 . . ? N20 C124 C119 124.7(4) . . ? N20 C124 H124 117.7 . . ? C119 C124 H124 117.7 . . ? O1 Cu1 O2 80.45(9) . . ? O1 Cu1 N1 95.61(10) . . ? O2 Cu1 N1 157.57(10) . . ? O1 Cu1 N2 170.65(10) . . ? O2 Cu1 N2 98.69(10) . . ? N1 Cu1 N2 81.62(11) . . ? O1 Cu1 O10 95.71(9) . . ? O2 Cu1 O10 105.70(9) . . ? N1 Cu1 O10 96.64(10) . . ? N2 Cu1 O10 93.49(10) . . ? O1 Cu1 Cu2 42.20(6) . . ? O2 Cu1 Cu2 43.64(6) . . ? N1 Cu1 Cu2 137.74(8) . . ? N2 Cu1 Cu2 140.27(7) . . ? O10 Cu1 Cu2 87.64(6) . . ? O1 Cu2 O2 80.36(9) . . ? O1 Cu2 N3 99.07(11) . . ? O2 Cu2 N3 173.30(11) . . ? O1 Cu2 N4 176.75(11) . . ? O2 Cu2 N4 98.77(11) . . ? N3 Cu2 N4 82.16(12) . . ? O1 Cu2 Cu1 42.18(6) . . ? O2 Cu2 Cu1 43.56(6) . . ? N3 Cu2 Cu1 138.33(9) . . ? N4 Cu2 Cu1 135.67(9) . . ? O3 Cu3 O4 79.89(9) . . ? O3 Cu3 N6 178.08(10) . . ? O4 Cu3 N6 98.96(10) . . ? O3 Cu3 N5 99.43(10) . . ? O4 Cu3 N5 157.03(10) . . ? N6 Cu3 N5 81.02(11) . . ? O3 Cu3 O2 91.06(9) . . ? O4 Cu3 O2 103.19(8) . . ? N6 Cu3 O2 90.69(9) . . ? N5 Cu3 O2 99.78(9) . . ? O3 Cu3 Cu4 39.67(6) . . ? O4 Cu3 Cu4 40.42(6) . . ? N6 Cu3 Cu4 139.29(8) . . ? N5 Cu3 Cu4 136.35(8) . . ? O2 Cu3 Cu4 96.13(5) . . ? O3 Cu4 O4 80.23(9) . . ? O3 Cu4 N7 97.16(10) . . ? O4 Cu4 N7 177.03(10) . . ? O3 Cu4 N8 157.79(11) . . ? O4 Cu4 N8 99.92(10) . . ? N7 Cu4 N8 81.95(11) . . ? O3 Cu4 O5 107.91(9) . . ? O4 Cu4 O5 86.44(8) . . ? N7 Cu4 O5 95.76(9) . . ? N8 Cu4 O5 94.24(10) . . ? O3 Cu4 Cu3 39.48(6) . . ? O4 Cu4 Cu3 40.95(6) . . ? N7 Cu4 Cu3 136.32(8) . . ? N8 Cu4 Cu3 134.72(8) . . ? O5 Cu4 Cu3 102.43(5) . . ? O6 Cu5 O5 80.06(9) . . ? O6 Cu5 N10 98.52(10) . . ? O5 Cu5 N10 178.53(10) . . ? O6 Cu5 N9 160.45(11) . . ? O5 Cu5 N9 99.59(10) . . ? N10 Cu5 N9 81.88(11) . . ? O6 Cu5 O4 105.00(10) . . ? O5 Cu5 O4 86.48(8) . . ? N10 Cu5 O4 93.53(9) . . ? N9 Cu5 O4 94.46(9) . . ? O6 Cu5 Cu6 39.11(7) . . ? O5 Cu5 Cu6 41.18(6) . . ? N10 Cu5 Cu6 137.44(8) . . ? N9 Cu5 Cu6 135.60(8) . . ? O4 Cu5 Cu6 100.86(5) . . ? O6 Cu6 O5 79.37(9) . . ? O6 Cu6 N11 173.94(11) . . ? O5 Cu6 N11 97.89(10) . . ? O6 Cu6 N12 99.18(11) . . ? O5 Cu6 N12 156.20(10) . . ? N11 Cu6 N12 81.12(11) . . ? O6 Cu6 O7 90.97(10) . . ? O5 Cu6 O7 103.34(8) . . ? N11 Cu6 O7 94.94(9) . . ? N12 Cu6 O7 100.43(9) . . ? O6 Cu6 Cu5 39.18(7) . . ? O5 Cu6 Cu5 40.41(6) . . ? N11 Cu6 Cu5 138.30(8) . . ? N12 Cu6 Cu5 135.52(8) . . ? O7 Cu6 Cu5 95.94(5) . . ? O8 Cu7 O7 81.76(9) . . ? O8 Cu7 N13 179.41(11) . . ? O7 Cu7 N13 98.72(10) . . ? O8 Cu7 N14 97.24(11) . . ? O7 Cu7 N14 171.32(11) . . ? N13 Cu7 N14 82.34(12) . . ? O8 Cu7 Cu8 42.58(7) . . ? O7 Cu7 Cu8 43.98(6) . . ? N13 Cu7 Cu8 137.70(8) . . ? N14 Cu7 Cu8 137.88(8) . . ? O8 Cu8 O7 80.93(9) . . ? O8 Cu8 N16 93.85(11) . . ? O7 Cu8 N16 158.87(11) . . ? O8 Cu8 N15 167.79(11) . . ? O7 Cu8 N15 98.27(10) . . ? N16 Cu8 N15 82.53(11) . . ? O8 Cu8 O13 96.96(10) . . ? O7 Cu8 O13 103.73(10) . . ? N16 Cu8 O13 97.21(11) . . ? N15 Cu8 O13 95.07(10) . . ? O8 Cu8 Cu7 41.90(7) . . ? O7 Cu8 Cu7 43.75(6) . . ? N16 Cu8 Cu7 135.68(8) . . ? N15 Cu8 Cu7 141.01(8) . . ? O13 Cu8 Cu7 88.17(6) . . ? C1 N1 C11 118.1(3) . . ? C1 N1 Cu1 129.0(2) . . ? C11 N1 Cu1 112.8(2) . . ? C10 N2 C12 117.5(3) . . ? C10 N2 Cu1 130.2(2) . . ? C12 N2 Cu1 112.3(2) . . ? C13 N3 C23 118.5(3) . . ? C13 N3 Cu2 129.2(3) . . ? C23 N3 Cu2 112.0(3) . . ? C22 N4 C24 118.1(3) . . ? C22 N4 Cu2 129.9(3) . . ? C24 N4 Cu2 111.7(3) . . ? C25 N5 C35 117.8(3) . . ? C25 N5 Cu3 129.4(2) . . ? C35 N5 Cu3 112.8(2) . . ? C34 N6 C36 117.8(3) . . ? C34 N6 Cu3 128.9(2) . . ? C36 N6 Cu3 113.2(2) . . ? C37 N7 C47 118.4(3) . . ? C37 N7 Cu4 129.3(2) . . ? C47 N7 Cu4 112.3(2) . . ? C46 N8 C48 117.4(3) . . ? C46 N8 Cu4 130.2(2) . . ? C48 N8 Cu4 112.3(2) . . ? C49 N9 C59 117.4(3) . . ? C49 N9 Cu5 130.5(2) . . ? C59 N9 Cu5 112.2(2) . . ? C58 N10 C60 118.0(3) . . ? C58 N10 Cu5 129.0(2) . . ? C60 N10 Cu5 113.0(2) . . ? C61 N11 C71 117.8(3) . . ? C61 N11 Cu6 128.6(2) . . ? C71 N11 Cu6 113.6(2) . . ? C70 N12 C72 117.4(3) . . ? C70 N12 Cu6 130.0(2) . . ? C72 N12 Cu6 112.4(2) . . ? C73 N13 C83 117.8(3) . . ? C73 N13 Cu7 129.9(2) . . ? C83 N13 Cu7 112.2(2) . . ? C82 N14 C84 118.5(3) . . ? C82 N14 Cu7 129.8(3) . . ? C84 N14 Cu7 111.7(2) . . ? C85 N15 C95 117.7(3) . . ? C85 N15 Cu8 130.7(2) . . ? C95 N15 Cu8 111.6(2) . . ? C94 N16 C96 118.1(3) . . ? C94 N16 Cu8 129.2(3) . . ? C96 N16 Cu8 112.7(2) . . ? C102 N17 C103 116.9(4) . . ? C109 N18 C110 118.1(4) . . ? C116 N19 C117 116.3(4) . . ? C124 N20 C123 116.7(3) . . ? Cu1 O1 Cu2 95.62(10) . . ? Cu1 O1 H1C 110.6 . . ? Cu2 O1 H1C 108.3 . . ? Cu1 O2 Cu2 92.80(9) . . ? Cu1 O2 Cu3 105.61(9) . . ? Cu2 O2 Cu3 99.59(9) . . ? Cu1 O2 H2C 113.7 . . ? Cu2 O2 H2C 124.3 . . ? Cu3 O2 H2C 117.0 . . ? Cu3 O3 Cu4 100.85(10) . . ? Cu3 O3 H3C 122.4 . . ? Cu4 O3 H3C 119.7 . . ? Cu4 O4 Cu3 98.63(9) . . ? Cu4 O4 Cu5 93.53(8) . . ? Cu3 O4 Cu5 110.98(9) . . ? Cu4 O4 H4C 123.0 . . ? Cu3 O4 H4C 117.7 . . ? Cu5 O4 H4C 110.3 . . ? Cu5 O5 Cu6 98.41(9) . . ? Cu5 O5 Cu4 93.49(8) . . ? Cu6 O5 Cu4 111.85(10) . . ? Cu5 O5 H5C 126.3 . . ? Cu6 O5 H5C 114.7 . . ? Cu4 O5 H5C 110.0 . . ? Cu6 O6 Cu5 101.71(11) . . ? Cu6 O6 H6C 131.7 . . ? Cu5 O6 H6C 126.5 . . ? Cu7 O7 Cu8 92.27(9) . . ? Cu7 O7 Cu6 102.44(9) . . ? Cu8 O7 Cu6 104.61(9) . . ? Cu7 O7 H7C 122.6 . . ? Cu8 O7 H7C 113.7 . . ? Cu6 O7 H7C 117.3 . . ? Cu7 O8 Cu8 95.51(10) . . ? Cu7 O8 H8C 111.7 . . ? Cu8 O8 H8C 113.0 . . ? C97 O10 Cu1 115.1(2) . . ? C104 O13 Cu8 116.3(2) . . ? H25A O25 H25B 107.7 . . ? H26A O26 H26B 107.7 . . ? H27A O27 H27B 107.7 . . ? H28A O28 H28B 107.7 . . ? H29A O29 H29B 107.7 . . ? H30A O30 H30B 107.7 . . ? H31A O31 H31B 107.7 . . ? H32A O32 H32B 107.7 . . ? H33A O33 H33B 107.7 . . ? H34A O34 H34B 107.7 . . ? H35A O35 H35B 107.7 . . ? H37A O37 H37B 107.7 . . ? H38A O38 H38B 107.7 . . ? H39A O39 H39B 107.7 . . ? H40A O40 H40B 107.7 . . ? H41A O41 H41B 107.7 . . ? H46A O46 H46B 107.7 . . ? H47A O47 H47B 107.7 . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 26.90 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.628 _refine_diff_density_min -0.440 _refine_diff_density_rms 0.076 # end Validation Reply Form #===END data_compound4 _database_code_depnum_ccdc_archive 'CCDC 785515' #TrackingRef 'Complexes.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H17 Cu3.50 N4 O11' _chemical_formula_weight 783.83 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 11.09720(10) _cell_length_b 11.14540(10) _cell_length_c 11.50680(10) _cell_angle_alpha 81.4820(10) _cell_angle_beta 84.0780(10) _cell_angle_gamma 69.7330(10) _cell_volume 1318.29(2) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 7348 _cell_measurement_theta_min 2.58 _cell_measurement_theta_max 27.60 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.975 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 781 _exptl_absorpt_coefficient_mu 2.864 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.4091 _exptl_absorpt_correction_T_max 0.9449 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13093 _diffrn_reflns_av_R_equivalents 0.0188 _diffrn_reflns_av_sigmaI/netI 0.0265 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 27.64 _reflns_number_total 6051 _reflns_number_gt 5285 _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^)+(0.0343P)^2^+0.7301P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6051 _refine_ls_number_parameters 415 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0306 _refine_ls_R_factor_gt 0.0254 _refine_ls_wR_factor_ref 0.0691 _refine_ls_wR_factor_gt 0.0665 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _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 C1 C 1.10982(19) 0.3490(2) 0.8304(2) 0.0230(4) Uani 1 1 d . . . C2 C 1.07548(19) 0.48879(19) 0.84796(19) 0.0201(4) Uani 1 1 d . . . C3 C 1.1634(2) 0.5227(2) 0.9033(2) 0.0275(5) Uani 1 1 d . . . H3 H 1.2341 0.4589 0.9369 0.033 Uiso 1 1 calc R . . C4 C 1.1452(2) 0.6502(2) 0.9079(2) 0.0264(5) Uani 1 1 d . . . H4 H 1.2044 0.6708 0.9457 0.032 Uiso 1 1 calc R . . C5 C 0.9588(2) 0.7132(2) 0.81133(19) 0.0217(4) Uani 1 1 d . . . H5 H 0.8883 0.7790 0.7796 0.026 Uiso 1 1 calc R . . C6 C 0.96747(19) 0.58724(19) 0.80529(18) 0.0195(4) Uani 1 1 d . . . C7 C 0.8533(2) 0.5663(2) 0.7606(2) 0.0246(4) Uani 1 1 d . . . C8 C 0.57801(19) 0.25433(19) 0.91134(18) 0.0193(4) Uani 1 1 d . . . C9 C 0.53927(18) 0.14824(19) 0.87585(17) 0.0176(4) Uani 1 1 d . . . C10 C 0.41097(19) 0.1563(2) 0.89271(19) 0.0206(4) Uani 1 1 d . . . H10 H 0.3535 0.2260 0.9274 0.025 Uiso 1 1 calc R . . C11 C 0.4496(2) -0.0305(2) 0.8126(2) 0.0252(5) Uani 1 1 d . . . H11 H 0.4197 -0.0919 0.7910 0.030 Uiso 1 1 calc R . . C12 C 0.5786(2) -0.0467(2) 0.7925(2) 0.0253(5) Uani 1 1 d . . . H12 H 0.6335 -0.1172 0.7573 0.030 Uiso 1 1 calc R . . C13 C 0.62604(18) 0.04308(19) 0.82503(17) 0.0180(4) Uani 1 1 d . . . C14 C 0.76950(19) 0.01595(19) 0.80828(19) 0.0198(4) Uani 1 1 d . . . C15 C 0.9199(3) 0.2836(3) 0.5928(2) 0.0408(6) Uani 1 1 d . . . H15 H 0.9713 0.3107 0.6346 0.049 Uiso 1 1 calc R . . C16 C 0.9786(3) 0.2026(3) 0.5064(3) 0.0481(7) Uani 1 1 d . . . H16 H 1.0672 0.1771 0.4911 0.058 Uiso 1 1 calc R . . C17 C 0.9053(3) 0.1610(3) 0.4445(2) 0.0442(7) Uani 1 1 d . . . H17 H 0.9434 0.1058 0.3878 0.053 Uiso 1 1 calc R . . C18 C 0.7719(3) 0.2026(3) 0.4677(2) 0.0376(6) Uani 1 1 d . . . C19 C 0.6836(3) 0.1674(4) 0.4075(3) 0.0572(9) Uani 1 1 d . . . H19 H 0.7157 0.1118 0.3503 0.069 Uiso 1 1 calc R . . C20 C 0.5557(3) 0.2132(4) 0.4324(3) 0.0609(10) Uani 1 1 d . . . H20 H 0.5016 0.1886 0.3918 0.073 Uiso 1 1 calc R . . C21 C 0.5010(3) 0.2989(3) 0.5199(2) 0.0405(6) Uani 1 1 d . . . C22 C 0.3688(3) 0.3566(3) 0.5457(2) 0.0462(7) Uani 1 1 d . . . H22 H 0.3093 0.3363 0.5081 0.055 Uiso 1 1 calc R . . C23 C 0.3286(3) 0.4421(3) 0.6257(2) 0.0405(6) Uani 1 1 d . . . H23 H 0.2410 0.4822 0.6420 0.049 Uiso 1 1 calc R . . C24 C 0.4184(2) 0.4700(3) 0.6838(2) 0.0331(5) Uani 1 1 d . . . H24 H 0.3891 0.5287 0.7387 0.040 Uiso 1 1 calc R . . C25 C 0.7207(2) 0.2835(2) 0.55532(19) 0.0277(5) Uani 1 1 d . . . C26 C 0.5852(2) 0.3327(2) 0.58122(19) 0.0277(5) Uani 1 1 d . . . Cu1 Cu 1.17627(2) 0.09274(2) 0.89049(2) 0.01898(7) Uani 1 1 d . . . Cu2 Cu 1.01665(2) -0.07106(2) 0.88526(2) 0.01711(7) Uani 1 1 d . . . Cu3 Cu 0.69121(2) 0.43432(3) 0.74104(2) 0.02340(7) Uani 1 1 d . . . Cu4 Cu 0.5000 0.5000 1.0000 0.02136(9) Uani 1 2 d S . . N1 N 1.04561(16) 0.74649(16) 0.86013(15) 0.0196(3) Uani 1 1 d . . . N2 N 0.36523(16) 0.06969(17) 0.86195(16) 0.0208(4) Uani 1 1 d . . . N3 N 0.79446(18) 0.3232(2) 0.61763(17) 0.0281(4) Uani 1 1 d . . . N4 N 0.54396(18) 0.41554(19) 0.66325(16) 0.0267(4) Uani 1 1 d . . . O1 O 1.13121(14) 0.27024(14) 0.92382(14) 0.0253(3) Uani 1 1 d . . . O2 O 1.12492(16) 0.32068(16) 0.72934(15) 0.0328(4) Uani 1 1 d . . . O3 O 0.84422(15) 0.45517(15) 0.79210(15) 0.0287(3) Uani 1 1 d . . . O4 O 0.77428(19) 0.65577(19) 0.7046(2) 0.0504(5) Uani 1 1 d . . . O5 O 0.69060(14) 0.25138(15) 0.89173(16) 0.0314(4) Uani 1 1 d . . . O6 O 0.48677(15) 0.34224(16) 0.95730(15) 0.0304(4) Uani 1 1 d . . . O7 O 0.82948(13) -0.03337(14) 0.90235(13) 0.0205(3) Uani 1 1 d . . . O8 O 0.81953(16) 0.03006(18) 0.71014(15) 0.0367(4) Uani 1 1 d . . . O9 O 0.99710(15) 0.10407(15) 0.90722(14) 0.0216(3) Uani 1 1 d . . . O10 O 1.19772(15) -0.08337(16) 0.86567(16) 0.0243(3) Uani 1 1 d . . . O11 O 0.57326(18) 0.54081(19) 0.84933(16) 0.0315(4) Uani 1 1 d . . . H9A H 0.946(3) 0.156(3) 0.880(3) 0.036(9) Uiso 1 1 d . . . H11A H 0.586(3) 0.592(3) 0.850(3) 0.028(8) Uiso 1 1 d . . . H10A H 1.234(4) -0.121(4) 0.910(4) 0.086(16) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0148(9) 0.0179(10) 0.0395(12) -0.0091(9) 0.0003(8) -0.0078(8) C2 0.0201(10) 0.0155(10) 0.0277(10) -0.0051(8) 0.0008(8) -0.0092(8) C3 0.0220(11) 0.0172(10) 0.0442(13) -0.0051(9) -0.0098(9) -0.0048(9) C4 0.0211(10) 0.0207(11) 0.0419(13) -0.0089(9) -0.0063(9) -0.0094(9) C5 0.0195(10) 0.0154(10) 0.0323(11) -0.0068(8) -0.0043(8) -0.0060(8) C6 0.0192(10) 0.0161(10) 0.0258(10) -0.0071(8) -0.0003(8) -0.0076(8) C7 0.0207(10) 0.0244(11) 0.0338(12) -0.0124(9) -0.0026(9) -0.0098(9) C8 0.0196(10) 0.0161(9) 0.0254(10) -0.0048(8) -0.0040(8) -0.0081(8) C9 0.0157(9) 0.0161(9) 0.0234(10) -0.0050(8) -0.0025(7) -0.0071(8) C10 0.0168(9) 0.0169(10) 0.0312(11) -0.0090(8) 0.0003(8) -0.0074(8) C11 0.0202(10) 0.0231(11) 0.0388(12) -0.0147(9) -0.0014(9) -0.0113(9) C12 0.0171(10) 0.0226(11) 0.0390(12) -0.0151(9) 0.0002(9) -0.0063(8) C13 0.0150(9) 0.0182(10) 0.0227(10) -0.0039(8) -0.0030(7) -0.0069(8) C14 0.0155(9) 0.0147(9) 0.0303(11) -0.0059(8) -0.0010(8) -0.0055(8) C15 0.0329(13) 0.0526(17) 0.0412(14) -0.0196(13) 0.0020(11) -0.0155(12) C16 0.0340(15) 0.062(2) 0.0453(16) -0.0196(14) 0.0074(12) -0.0104(14) C17 0.0506(17) 0.0464(17) 0.0332(14) -0.0166(12) 0.0070(12) -0.0110(14) C18 0.0483(16) 0.0433(15) 0.0257(12) -0.0106(11) -0.0004(11) -0.0190(13) C19 0.066(2) 0.072(2) 0.0449(17) -0.0365(16) -0.0030(15) -0.0271(18) C20 0.066(2) 0.088(3) 0.0503(18) -0.0344(18) -0.0085(16) -0.041(2) C21 0.0484(16) 0.0568(18) 0.0292(12) -0.0094(12) -0.0072(11) -0.0310(14) C22 0.0427(15) 0.073(2) 0.0386(14) -0.0061(14) -0.0093(12) -0.0368(15) C23 0.0293(13) 0.0614(19) 0.0363(14) 0.0007(13) -0.0037(10) -0.0241(13) C24 0.0293(12) 0.0417(14) 0.0312(12) -0.0043(11) -0.0007(10) -0.0159(11) C25 0.0370(13) 0.0302(12) 0.0209(10) -0.0048(9) -0.0024(9) -0.0166(10) C26 0.0331(12) 0.0353(13) 0.0214(10) -0.0039(9) -0.0021(9) -0.0196(10) Cu1 0.01453(12) 0.01398(12) 0.03143(14) -0.00689(10) 0.00014(10) -0.00729(10) Cu2 0.01285(12) 0.01360(12) 0.02786(13) -0.00706(10) -0.00100(9) -0.00639(9) Cu3 0.02137(14) 0.02696(15) 0.02757(14) -0.01095(11) 0.00058(10) -0.01274(11) Cu4 0.01767(17) 0.01938(18) 0.0316(2) -0.01358(15) 0.00177(14) -0.00860(14) N1 0.0173(8) 0.0153(8) 0.0292(9) -0.0082(7) -0.0007(7) -0.0074(7) N2 0.0161(8) 0.0198(9) 0.0302(9) -0.0084(7) -0.0009(7) -0.0086(7) N3 0.0270(10) 0.0334(11) 0.0283(10) -0.0102(8) 0.0010(8) -0.0139(8) N4 0.0273(10) 0.0316(10) 0.0262(9) -0.0058(8) -0.0011(7) -0.0152(8) O1 0.0236(8) 0.0146(7) 0.0389(9) -0.0052(6) 0.0003(6) -0.0076(6) O2 0.0339(9) 0.0283(9) 0.0402(9) -0.0150(7) -0.0013(7) -0.0114(7) O3 0.0252(8) 0.0232(8) 0.0446(9) -0.0091(7) -0.0047(7) -0.0141(7) O4 0.0445(11) 0.0343(10) 0.0798(15) 0.0024(10) -0.0364(11) -0.0172(9) O5 0.0179(7) 0.0221(8) 0.0587(11) -0.0111(8) -0.0046(7) -0.0091(6) O6 0.0295(8) 0.0266(9) 0.0443(10) -0.0223(7) 0.0094(7) -0.0168(7) O7 0.0149(7) 0.0195(7) 0.0294(8) -0.0057(6) -0.0032(6) -0.0068(6) O8 0.0277(9) 0.0465(11) 0.0317(9) 0.0002(8) 0.0041(7) -0.0108(8) O9 0.0160(7) 0.0132(7) 0.0365(9) -0.0041(6) -0.0047(6) -0.0048(6) O10 0.0159(7) 0.0180(8) 0.0428(10) -0.0124(7) 0.0011(7) -0.0078(6) O11 0.0366(10) 0.0293(10) 0.0368(10) -0.0166(8) 0.0094(7) -0.0195(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 C1 O2 1.229(3) . ? C1 O1 1.269(3) . ? C1 C2 1.510(3) . ? C2 C6 1.390(3) . ? C2 C3 1.398(3) . ? C3 C4 1.373(3) . ? C3 H3 0.9300 . ? C4 N1 1.344(3) . ? C4 H4 0.9300 . ? C5 N1 1.342(3) . ? C5 C6 1.386(3) . ? C5 H5 0.9300 . ? C6 C7 1.517(3) . ? C7 O4 1.224(3) . ? C7 O3 1.273(3) . ? C8 O5 1.236(2) . ? C8 O6 1.273(3) . ? C8 C9 1.510(3) . ? C9 C10 1.390(3) . ? C9 C13 1.396(3) . ? C10 N2 1.339(3) . ? C10 H10 0.9300 . ? C11 N2 1.342(3) . ? C11 C12 1.378(3) . ? C11 H11 0.9300 . ? C12 C13 1.391(3) . ? C12 H12 0.9300 . ? C13 C14 1.511(3) . ? C14 O8 1.219(3) . ? C14 O7 1.279(2) . ? C15 N3 1.321(3) . ? C15 C16 1.398(4) . ? C15 H15 0.9300 . ? C16 C17 1.364(4) . ? C16 H16 0.9300 . ? C17 C18 1.399(4) . ? C17 H17 0.9300 . ? C18 C25 1.396(3) . ? C18 C19 1.442(4) . ? C19 C20 1.347(5) . ? C19 H19 0.9300 . ? C20 C21 1.433(4) . ? C20 H20 0.9300 . ? C21 C22 1.403(4) . ? C21 C26 1.403(3) . ? C22 C23 1.355(4) . ? C22 H22 0.9300 . ? C23 C24 1.397(3) . ? C23 H23 0.9300 . ? C24 N4 1.325(3) . ? C24 H24 0.9300 . ? C25 N3 1.358(3) . ? C25 C26 1.427(3) . ? C26 N4 1.353(3) . ? Cu1 O9 1.9392(15) . ? Cu1 O1 1.9521(15) . ? Cu1 O10 1.9543(15) . ? Cu1 N2 2.0200(17) 1_655 ? Cu1 O7 2.3779(15) 2_757 ? Cu1 O2 2.8349(18) . ? Cu1 Cu2 2.9613(3) . ? Cu2 O9 1.9397(15) . ? Cu2 O10 1.9576(15) . ? Cu2 O7 1.9659(14) . ? Cu2 N1 2.0061(17) 1_545 ? Cu2 O9 2.3589(17) 2_757 ? Cu3 O11 1.9235(18) . ? Cu3 O3 1.9500(15) . ? Cu3 N3 2.0161(19) . ? Cu3 N4 2.0272(18) . ? Cu3 O5 2.4745(18) . ? Cu4 O11 1.8988(18) 2_667 ? Cu4 O11 1.8988(18) . ? Cu4 O6 1.9505(15) . ? Cu4 O6 1.9505(15) 2_667 ? N1 Cu2 2.0061(17) 1_565 ? N2 Cu1 2.0200(17) 1_455 ? O7 Cu1 2.3779(15) 2_757 ? O9 Cu2 2.3589(17) 2_757 ? O9 H9A 0.71(3) . ? O10 H10A 0.68(4) . ? O11 H11A 0.64(3) . ? 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 O2 C1 O1 126.1(2) . . ? O2 C1 C2 118.5(2) . . ? O1 C1 C2 115.08(19) . . ? C6 C2 C3 117.79(19) . . ? C6 C2 C1 124.52(18) . . ? C3 C2 C1 117.52(18) . . ? C4 C3 C2 119.9(2) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? N1 C4 C3 122.72(19) . . ? N1 C4 H4 118.6 . . ? C3 C4 H4 118.6 . . ? N1 C5 C6 124.17(19) . . ? N1 C5 H5 117.9 . . ? C6 C5 H5 117.9 . . ? C5 C6 C2 118.13(18) . . ? C5 C6 C7 117.28(18) . . ? C2 C6 C7 124.43(18) . . ? O4 C7 O3 125.0(2) . . ? O4 C7 C6 119.7(2) . . ? O3 C7 C6 115.15(19) . . ? O5 C8 O6 125.97(19) . . ? O5 C8 C9 119.31(18) . . ? O6 C8 C9 114.69(17) . . ? C10 C9 C13 118.26(18) . . ? C10 C9 C8 118.69(18) . . ? C13 C9 C8 123.05(17) . . ? N2 C10 C9 123.84(19) . . ? N2 C10 H10 118.1 . . ? C9 C10 H10 118.1 . . ? N2 C11 C12 123.08(19) . . ? N2 C11 H11 118.5 . . ? C12 C11 H11 118.5 . . ? C11 C12 C13 119.6(2) . . ? C11 C12 H12 120.2 . . ? C13 C12 H12 120.2 . . ? C12 C13 C9 117.97(18) . . ? C12 C13 C14 117.37(18) . . ? C9 C13 C14 124.59(17) . . ? O8 C14 O7 125.57(19) . . ? O8 C14 C13 120.39(18) . . ? O7 C14 C13 113.68(18) . . ? N3 C15 C16 122.6(2) . . ? N3 C15 H15 118.7 . . ? C16 C15 H15 118.7 . . ? C17 C16 C15 119.7(3) . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? C16 C17 C18 119.0(3) . . ? C16 C17 H17 120.5 . . ? C18 C17 H17 120.5 . . ? C25 C18 C17 117.7(2) . . ? C25 C18 C19 117.8(3) . . ? C17 C18 C19 124.5(3) . . ? C20 C19 C18 121.5(3) . . ? C20 C19 H19 119.3 . . ? C18 C19 H19 119.3 . . ? C19 C20 C21 121.6(3) . . ? C19 C20 H20 119.2 . . ? C21 C20 H20 119.2 . . ? C22 C21 C26 117.1(2) . . ? C22 C21 C20 124.9(2) . . ? C26 C21 C20 117.9(3) . . ? C23 C22 C21 119.4(2) . . ? C23 C22 H22 120.3 . . ? C21 C22 H22 120.3 . . ? C22 C23 C24 120.1(3) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? N4 C24 C23 122.1(2) . . ? N4 C24 H24 119.0 . . ? C23 C24 H24 119.0 . . ? N3 C25 C18 122.9(2) . . ? N3 C25 C26 116.3(2) . . ? C18 C25 C26 120.7(2) . . ? N4 C26 C21 122.9(2) . . ? N4 C26 C25 116.57(19) . . ? C21 C26 C25 120.4(2) . . ? O9 Cu1 O1 91.38(6) . . ? O9 Cu1 O10 81.07(6) . . ? O1 Cu1 O10 172.19(6) . . ? O9 Cu1 N2 174.73(7) . 1_655 ? O1 Cu1 N2 93.09(7) . 1_655 ? O10 Cu1 N2 94.55(7) . 1_655 ? O9 Cu1 O7 83.89(6) . 2_757 ? O1 Cu1 O7 87.00(6) . 2_757 ? O10 Cu1 O7 90.16(7) . 2_757 ? N2 Cu1 O7 99.13(6) 1_655 2_757 ? O9 Cu1 O2 92.82(6) . . ? O1 Cu1 O2 51.52(6) . . ? O10 Cu1 O2 130.43(7) . . ? N2 Cu1 O2 87.77(6) 1_655 . ? O7 Cu1 O2 138.38(5) 2_757 . ? O9 Cu1 Cu2 40.24(4) . . ? O1 Cu1 Cu2 131.56(5) . . ? O10 Cu1 Cu2 40.84(5) . . ? N2 Cu1 Cu2 135.35(5) 1_655 . ? O7 Cu1 Cu2 85.52(3) 2_757 . ? O2 Cu1 Cu2 117.64(3) . . ? O9 Cu2 O10 80.98(6) . . ? O9 Cu2 O7 91.53(6) . . ? O10 Cu2 O7 172.26(6) . . ? O9 Cu2 N1 177.29(7) . 1_545 ? O10 Cu2 N1 96.35(7) . 1_545 ? O7 Cu2 N1 91.13(6) . 1_545 ? O9 Cu2 O9 84.20(6) . 2_757 ? O10 Cu2 O9 97.23(7) . 2_757 ? O7 Cu2 O9 83.84(6) . 2_757 ? N1 Cu2 O9 96.61(6) 1_545 2_757 ? O9 Cu2 Cu1 40.23(4) . . ? O10 Cu2 Cu1 40.76(5) . . ? O7 Cu2 Cu1 131.75(4) . . ? N1 Cu2 Cu1 137.10(5) 1_545 . ? O9 Cu2 Cu1 90.35(4) 2_757 . ? O11 Cu3 O3 95.15(7) . . ? O11 Cu3 N3 172.57(8) . . ? O3 Cu3 N3 92.16(7) . . ? O11 Cu3 N4 91.28(8) . . ? O3 Cu3 N4 171.44(7) . . ? N3 Cu3 N4 81.31(8) . . ? O11 Cu3 O5 85.61(7) . . ? O3 Cu3 O5 95.72(6) . . ? N3 Cu3 O5 95.00(7) . . ? N4 Cu3 O5 90.40(7) . . ? O11 Cu4 O11 180.000(1) 2_667 . ? O11 Cu4 O6 87.18(7) 2_667 . ? O11 Cu4 O6 92.82(7) . . ? O11 Cu4 O6 92.82(7) 2_667 2_667 ? O11 Cu4 O6 87.18(7) . 2_667 ? O6 Cu4 O6 180.0 . 2_667 ? C5 N1 C4 117.05(18) . . ? C5 N1 Cu2 122.29(14) . 1_565 ? C4 N1 Cu2 119.95(14) . 1_565 ? C10 N2 C11 117.22(17) . . ? C10 N2 Cu1 120.06(14) . 1_455 ? C11 N2 Cu1 122.72(13) . 1_455 ? C15 N3 C25 117.9(2) . . ? C15 N3 Cu3 129.18(17) . . ? C25 N3 Cu3 112.85(15) . . ? C24 N4 C26 118.3(2) . . ? C24 N4 Cu3 129.17(17) . . ? C26 N4 Cu3 112.50(15) . . ? C1 O1 Cu1 111.52(14) . . ? C1 O2 Cu1 70.66(13) . . ? C7 O3 Cu3 114.24(14) . . ? C8 O5 Cu3 107.73(13) . . ? C8 O6 Cu4 125.24(14) . . ? C14 O7 Cu2 115.32(13) . . ? C14 O7 Cu1 149.39(13) . 2_757 ? Cu2 O7 Cu1 95.00(5) . 2_757 ? Cu1 O9 Cu2 99.53(7) . . ? Cu1 O9 Cu2 96.33(6) . 2_757 ? Cu2 O9 Cu2 95.80(6) . 2_757 ? Cu1 O9 H9A 125(2) . . ? Cu2 O9 H9A 119(2) . . ? Cu2 O9 H9A 116(2) 2_757 . ? Cu1 O10 Cu2 98.40(7) . . ? Cu1 O10 H10A 105(4) . . ? Cu2 O10 H10A 114(4) . . ? Cu4 O11 Cu3 131.89(11) . . ? Cu4 O11 H11A 108(3) . . ? Cu3 O11 H11A 110(3) . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 27.64 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.459 _refine_diff_density_min -0.494 _refine_diff_density_rms 0.072 #===END