# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Peng Cheng' _publ_contact_author_address ; Tianjin 300071 ; _publ_contact_author_email pcheng@nankai.edu.cn _publ_author_name 'Peng Cheng' # Attachment '- crystals.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 752311' #TrackingRef '- crystals.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C2688 H1856 N192 O1408 Zn192' _chemical_formula_weight 71922.72 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' O O 0.0106 0.0060 '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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Cubic _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z+1/2' '-x, -y, z' 'y, -x, z+1/2' 'x, -y, -z' 'y, x, -z+1/2' '-x, y, -z' '-y, -x, -z+1/2' 'z, x, y' '-x, z, y+1/2' '-z, -x, y' 'x, -z, y+1/2' 'z, -x, -y' 'x, z, -y+1/2' '-z, x, -y' '-x, -z, -y+1/2' 'y, z, x' '-z+1/2, -y, -x' '-z+1/2, y, x' 'z+1/2, y, -x' 'z+1/2, -y, x' 'y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' 'x, y+1/2, z+1/2' '-y, x+1/2, z+1' '-x, -y+1/2, z+1/2' 'y, -x+1/2, z+1' 'x, -y+1/2, -z+1/2' 'y, x+1/2, -z+1' '-x, y+1/2, -z+1/2' '-y, -x+1/2, -z+1' 'z, x+1/2, y+1/2' '-x, z+1/2, y+1' '-z, -x+1/2, y+1/2' 'x, -z+1/2, y+1' 'z, -x+1/2, -y+1/2' 'x, z+1/2, -y+1' '-z, x+1/2, -y+1/2' '-x, -z+1/2, -y+1' 'y, z+1/2, x+1/2' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'y, -z+1, -x+1' '-y, -z+1, x+1' '-y, z+1, -x+1' 'x+1/2, y, z+1/2' '-y+1/2, x, z+1' '-x+1/2, -y, z+1/2' 'y+1/2, -x, z+1' 'x+1/2, -y, -z+1/2' 'y+1/2, x, -z+1' '-x+1/2, y, -z+1/2' '-y+1/2, -x, -z+1' 'z+1/2, x, y+1/2' '-x+1/2, z, y+1' '-z+1/2, -x, y+1/2' 'x+1/2, -z, y+1' 'z+1/2, -x, -y+1/2' 'x+1/2, z, -y+1' '-z+1/2, x, -y+1/2' '-x+1/2, -z, -y+1' 'y+1/2, z, x+1/2' '-z+1, -y, -x+1/2' '-z+1, y, x+1/2' 'z+1, y, -x+1/2' 'z+1, -y, x+1/2' 'y+1/2, -z+1/2, -x+1' '-y+1/2, -z+1/2, x+1' '-y+1/2, z+1/2, -x+1' 'x+1/2, y+1/2, z' '-y+1/2, x+1/2, z+1/2' '-x+1/2, -y+1/2, z' 'y+1/2, -x+1/2, z+1/2' 'x+1/2, -y+1/2, -z' 'y+1/2, x+1/2, -z+1/2' '-x+1/2, y+1/2, -z' '-y+1/2, -x+1/2, -z+1/2' 'z+1/2, x+1/2, y' '-x+1/2, z+1/2, y+1/2' '-z+1/2, -x+1/2, y' 'x+1/2, -z+1/2, y+1/2' 'z+1/2, -x+1/2, -y' 'x+1/2, z+1/2, -y+1/2' '-z+1/2, x+1/2, -y' '-x+1/2, -z+1/2, -y+1/2' 'y+1/2, z+1/2, x' '-z+1, -y+1/2, -x' '-z+1, y+1/2, x' 'z+1, y+1/2, -x' 'z+1, -y+1/2, x' 'y+1/2, -z+1, -x+1/2' '-y+1/2, -z+1, x+1/2' '-y+1/2, z+1, -x+1/2' '-x, -y, -z' 'y, -x, -z-1/2' 'x, y, -z' '-y, x, -z-1/2' '-x, y, z' '-y, -x, z-1/2' 'x, -y, z' 'y, x, z-1/2' '-z, -x, -y' 'x, -z, -y-1/2' 'z, x, -y' '-x, z, -y-1/2' '-z, x, y' '-x, -z, y-1/2' 'z, -x, y' 'x, z, y-1/2' '-y, -z, -x' 'z-1/2, y, x' 'z-1/2, -y, -x' '-z-1/2, -y, x' '-z-1/2, y, -x' '-y, z-1/2, x-1/2' 'y, z-1/2, -x-1/2' 'y, -z-1/2, x-1/2' '-x, -y+1/2, -z+1/2' 'y, -x+1/2, -z' 'x, y+1/2, -z+1/2' '-y, x+1/2, -z' '-x, y+1/2, z+1/2' '-y, -x+1/2, z' 'x, -y+1/2, z+1/2' 'y, x+1/2, z' '-z, -x+1/2, -y+1/2' 'x, -z+1/2, -y' 'z, x+1/2, -y+1/2' '-x, z+1/2, -y' '-z, x+1/2, y+1/2' '-x, -z+1/2, y' 'z, -x+1/2, y+1/2' 'x, z+1/2, y' '-y, -z+1/2, -x+1/2' 'z-1/2, y+1/2, x+1/2' 'z-1/2, -y+1/2, -x+1/2' '-z-1/2, -y+1/2, x+1/2' '-z-1/2, y+1/2, -x+1/2' '-y, z, x' 'y, z, -x' 'y, -z, x' '-x+1/2, -y, -z+1/2' 'y+1/2, -x, -z' 'x+1/2, y, -z+1/2' '-y+1/2, x, -z' '-x+1/2, y, z+1/2' '-y+1/2, -x, z' 'x+1/2, -y, z+1/2' 'y+1/2, x, z' '-z+1/2, -x, -y+1/2' 'x+1/2, -z, -y' 'z+1/2, x, -y+1/2' '-x+1/2, z, -y' '-z+1/2, x, y+1/2' '-x+1/2, -z, y' 'z+1/2, -x, y+1/2' 'x+1/2, z, y' '-y+1/2, -z, -x+1/2' 'z, y, x+1/2' 'z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-y+1/2, z-1/2, x' 'y+1/2, z-1/2, -x' 'y+1/2, -z-1/2, x' '-x+1/2, -y+1/2, -z' 'y+1/2, -x+1/2, -z-1/2' 'x+1/2, y+1/2, -z' '-y+1/2, x+1/2, -z-1/2' '-x+1/2, y+1/2, z' '-y+1/2, -x+1/2, z-1/2' 'x+1/2, -y+1/2, z' 'y+1/2, x+1/2, z-1/2' '-z+1/2, -x+1/2, -y' 'x+1/2, -z+1/2, -y-1/2' 'z+1/2, x+1/2, -y' '-x+1/2, z+1/2, -y-1/2' '-z+1/2, x+1/2, y' '-x+1/2, -z+1/2, y-1/2' 'z+1/2, -x+1/2, y' 'x+1/2, z+1/2, y-1/2' '-y+1/2, -z+1/2, -x' 'z, y+1/2, x' 'z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-y+1/2, z, x-1/2' 'y+1/2, z, -x-1/2' 'y+1/2, -z, x-1/2' _cell_length_a 63.0890(3) _cell_length_b 63.0890(3) _cell_length_c 63.0890(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 251108(2) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9514 _cell_measurement_theta_min 2.42 _cell_measurement_theta_max 25.01 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.951 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 72704 _exptl_absorpt_coefficient_mu 0.961 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9100 _exptl_absorpt_correction_T_max 0.9100 _exptl_absorpt_process_details SADRS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Oxford supernova' _diffrn_measurement_method . _diffrn_detector_area_resol_mean . _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 50289 _diffrn_reflns_av_R_equivalents 0.0310 _diffrn_reflns_av_sigmaI/netI 0.0320 _diffrn_reflns_limit_h_min -43 _diffrn_reflns_limit_h_max 55 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 74 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 67 _diffrn_reflns_theta_min 2.42 _diffrn_reflns_theta_max 25.01 _reflns_number_total 9514 _reflns_number_gt 5335 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrysAlisPro _computing_cell_refinement CrysAlisPro _computing_data_reduction CrysAlisPro _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Diamond _computing_publication_material Diamond _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^)+(0.1315P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9514 _refine_ls_number_parameters 437 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0823 _refine_ls_R_factor_gt 0.0582 _refine_ls_wR_factor_ref 0.2119 _refine_ls_wR_factor_gt 0.2037 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _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 O1 O 0.14588(7) 0.47782(6) 0.02213(6) 0.0701(11) Uani 1 1 d . . . O12 O 0.22457(5) 0.26948(5) 0.10757(5) 0.0466(8) Uani 1 1 d . . . Zn5 Zn 0.2500 0.2500 0.066131(15) 0.0285(2) Uani 1 4 d S . . Zn2 Zn 0.187161(15) 0.5000 0.0000 0.0312(3) Uani 1 4 d S . . Zn6 Zn 0.2500 0.2500 0.113357(15) 0.0299(2) Uani 1 4 d S . . Zn1 Zn 0.139731(15) 0.5000 0.0000 0.0319(3) Uani 1 4 d S . . Zn4 Zn 0.111559(8) 0.388441(8) 0.111559(8) 0.0401(3) Uani 1 3 d S . . Zn3 Zn 0.077711(8) 0.422289(8) 0.077711(8) 0.0413(3) Uani 1 3 d S . . Zn7 Zn 0.166686(8) 0.333314(8) 0.166686(8) 0.0340(2) Uani 1 3 d S . . O13 O 0.17456(5) 0.31957(5) 0.14040(5) 0.0492(9) Uani 1 1 d . . . O11 O 0.22047(4) 0.26121(5) 0.07313(5) 0.0493(8) Uani 1 1 d . . . C27 C 0.16919(10) 0.30414(12) 0.0000 0.0470(17) Uani 1 2 d S . . H27 H 0.1821 0.3112 0.0000 0.056 Uiso 1 2 calc SR . . C30 C 0.21473(7) 0.27024(7) 0.09004(8) 0.0375(10) Uani 1 1 d . . . C28 C 0.14832(10) 0.31527(10) 0.0000 0.0409(16) Uani 1 2 d S . . H28 H 0.1503 0.3307 0.0000 0.049 Uiso 1 2 calc SR . . C22 C 0.14696(7) 0.31354(7) 0.03919(7) 0.0424(11) Uani 1 1 d . . . O8 O 0.05940(7) 0.44060(7) 0.05940(7) 0.090(2) Uani 1 3 d S . . C23 C 0.14425(7) 0.27712(7) 0.04018(7) 0.0392(11) Uani 1 1 d . . . O15 O 0.14606(5) 0.25929(6) 0.04691(5) 0.0535(9) Uani 1 1 d . . . C20 C 0.19446(6) 0.28285(7) 0.08938(7) 0.0369(10) Uani 1 1 d . . . N1 N 0.20004(6) 0.42066(6) 0.07645(6) 0.0427(9) Uani 1 1 d . . . O7 O 0.12904(7) 0.36209(6) 0.10048(7) 0.0888(13) Uani 1 1 d . . . O14 O 0.14450(5) 0.32882(5) 0.12429(5) 0.0509(9) Uani 1 1 d . . . C29 C 0.13610(7) 0.30823(7) 0.01977(7) 0.0434(11) Uani 1 1 d . . . H29 H 0.1220 0.3148 0.0198 0.052 Uiso 1 1 calc R . . N2 N 0.15203(5) 0.29523(6) 0.05039(6) 0.0416(9) Uani 1 1 d . . . C12 C 0.20994(8) 0.42826(8) 0.09497(8) 0.0494(12) Uani 1 1 d . . . O16 O 0.15200(6) 0.33144(6) 0.04549(5) 0.0686(10) Uani 1 1 d . . . C16 C 0.16890(6) 0.30662(6) 0.10549(7) 0.0343(10) Uani 1 1 d . . . C15 C 0.16202(7) 0.31955(7) 0.12426(7) 0.0396(11) Uani 1 1 d . . . O6 O 0.20165(6) 0.44273(6) 0.10562(6) 0.0697(11) Uani 1 1 d . . . C24 C 0.13362(6) 0.28411(7) 0.01987(7) 0.0387(11) Uani 1 1 d . . . H24 H 0.1186 0.2801 0.0198 0.046 Uiso 1 1 calc R . . C19 C 0.18233(7) 0.28321(7) 0.07065(7) 0.0405(11) Uani 1 1 d . . . H19 H 0.1866 0.2754 0.0589 0.049 Uiso 1 1 calc R . . C18 C 0.16404(7) 0.29516(7) 0.06976(7) 0.0378(10) Uani 1 1 d . . . C26 C 0.16740(9) 0.28292(10) 0.0000 0.0379(15) Uani 1 2 d S . . H26 H 0.1791 0.2740 0.0000 0.046 Uiso 1 2 calc SR . . O5 O 0.20630(6) 0.39494(6) 0.05142(7) 0.0764(11) Uani 1 1 d . . . O3 O 0.10587(6) 0.43128(6) 0.06956(6) 0.0712(11) Uani 1 1 d . . . C25 C 0.14522(10) 0.27488(10) 0.0000 0.0395(15) Uani 1 2 d S . . H25 H 0.1449 0.2593 0.0000 0.047 Uiso 1 2 calc SR . . C11 C 0.22950(7) 0.41749(8) 0.09856(7) 0.0444(12) Uani 1 1 d . . . H11 H 0.2294 0.4107 0.1125 0.053 Uiso 1 1 calc R . . O4 O 0.12210(6) 0.40362(7) 0.08438(7) 0.0814(12) Uani 1 1 d . . . O2 O 0.18115(6) 0.47720(5) 0.02235(5) 0.0588(10) Uani 1 1 d . . . C17 C 0.15729(6) 0.30665(6) 0.08721(6) 0.0354(10) Uani 1 1 d . . . H17 H 0.1448 0.3144 0.0865 0.042 Uiso 1 1 calc R . . O17 O 0.2500 0.2500 0.14500(13) 0.083(3) Uani 1 4 d S . . C10 C 0.23104(7) 0.40036(7) 0.08054(8) 0.0449(12) Uani 1 1 d . . . H10 H 0.2307 0.3861 0.0866 0.054 Uiso 1 1 calc R . . C8 C 0.12209(9) 0.42064(8) 0.07419(8) 0.0556(14) Uani 1 1 d . . . C6 C 0.18045(7) 0.42913(7) 0.06785(7) 0.0398(11) Uani 1 1 d . . . O10 O 0.21849(12) 0.5000 0.0000 0.082(3) Uani 1 4 d S . . C21 C 0.18779(6) 0.29474(6) 0.10637(7) 0.0359(10) Uani 1 1 d . . . H21 H 0.1959 0.2950 0.1187 0.043 Uiso 1 1 calc R . . C14 C 0.24913(7) 0.44091(7) 0.07380(7) 0.0435(11) Uani 1 1 d . . . H14 H 0.2481 0.4553 0.0706 0.052 Uiso 1 1 calc R . . C2 C 0.16270(8) 0.45352(7) 0.04502(7) 0.0424(11) Uani 1 1 d . . . C9 C 0.21190(8) 0.40410(7) 0.06756(8) 0.0464(12) Uani 1 1 d . . . O18 O 0.2500 0.2500 0.03339(15) 0.089(3) Uani 1 4 d S . . O19 O 0.18565(6) 0.31435(6) 0.18565(6) 0.097(3) Uani 1 3 d S . . C5 C 0.16190(7) 0.42114(7) 0.07462(7) 0.0458(12) Uani 1 1 d . . . H5 H 0.1617 0.4101 0.0844 0.055 Uiso 1 1 calc R . . C13 C 0.24899(7) 0.43251(8) 0.09651(7) 0.0449(12) Uani 1 1 d . . . H13 H 0.2482 0.4441 0.1068 0.054 Uiso 1 1 calc R . . C3 C 0.14378(8) 0.44594(7) 0.05217(7) 0.0471(12) Uani 1 1 d . . . H3 H 0.1313 0.4519 0.0471 0.057 Uiso 1 1 calc R . . C7 C 0.18161(8) 0.44501(7) 0.05291(7) 0.0443(11) Uani 1 1 d . . . H7 H 0.1947 0.4500 0.0482 0.053 Uiso 1 1 calc R . . C1 C 0.16346(8) 0.47082(7) 0.02857(8) 0.0462(12) Uani 1 1 d . . . C4 C 0.14274(8) 0.42975(8) 0.06669(8) 0.0517(13) Uani 1 1 d . . . O9 O 0.10841(12) 0.5000 0.0000 0.078(2) Uani 1 4 d S . . 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 O1 0.072(3) 0.062(3) 0.076(3) 0.029(2) 0.001(2) 0.003(2) O12 0.0386(18) 0.046(2) 0.055(2) -0.0085(16) -0.0045(16) 0.0094(15) Zn5 0.0252(3) 0.0252(3) 0.0351(5) 0.000 0.000 0.000 Zn2 0.0280(5) 0.0290(6) 0.0365(6) 0.000 0.000 0.000 Zn6 0.0274(3) 0.0274(3) 0.0350(5) 0.000 0.000 0.000 Zn1 0.0281(5) 0.0321(6) 0.0354(6) 0.000 0.000 0.000 Zn4 0.0401(3) 0.0401(3) 0.0401(3) 0.0064(2) -0.0064(2) 0.0064(2) Zn3 0.0413(3) 0.0413(3) 0.0413(3) 0.0046(2) -0.0046(2) 0.0046(2) Zn7 0.0340(2) 0.0340(2) 0.0340(2) 0.0016(2) -0.0016(2) 0.0016(2) O13 0.050(2) 0.050(2) 0.048(2) -0.0067(15) 0.0013(16) 0.0080(16) O11 0.0326(18) 0.050(2) 0.065(2) -0.0144(18) 0.0012(16) 0.0005(16) C27 0.036(4) 0.064(5) 0.040(4) 0.000 0.000 -0.005(3) C30 0.035(3) 0.031(3) 0.046(3) -0.011(2) 0.003(2) -0.005(2) C28 0.047(4) 0.032(4) 0.044(4) 0.000 0.000 0.004(3) C22 0.045(3) 0.031(3) 0.051(3) -0.005(2) -0.001(2) -0.001(2) O8 0.090(2) 0.090(2) 0.090(2) 0.016(2) -0.016(2) 0.016(2) C23 0.038(3) 0.039(3) 0.042(3) 0.004(2) -0.001(2) 0.002(2) O15 0.052(2) 0.053(2) 0.056(2) 0.0024(18) -0.0014(17) -0.0027(18) C20 0.030(2) 0.035(3) 0.045(3) -0.002(2) -0.001(2) 0.0036(19) N1 0.052(2) 0.042(2) 0.035(2) -0.0018(17) 0.0012(18) 0.0013(19) O7 0.114(3) 0.068(3) 0.085(3) 0.007(2) 0.015(3) 0.033(2) O14 0.048(2) 0.048(2) 0.057(2) -0.0114(16) -0.0034(16) 0.0094(16) C29 0.041(3) 0.043(3) 0.047(3) -0.004(2) 0.003(2) 0.006(2) N2 0.035(2) 0.046(2) 0.044(2) -0.0016(19) 0.0017(18) -0.0029(18) C12 0.058(3) 0.050(3) 0.039(3) -0.004(2) 0.007(2) -0.003(3) O16 0.089(3) 0.064(3) 0.052(2) 0.0058(19) -0.006(2) 0.000(2) C16 0.030(2) 0.033(2) 0.040(3) -0.0021(19) 0.003(2) 0.0027(19) C15 0.028(3) 0.039(3) 0.051(3) -0.002(2) -0.003(2) 0.005(2) O6 0.065(3) 0.089(3) 0.055(2) -0.020(2) 0.0008(19) 0.007(2) C24 0.023(2) 0.047(3) 0.046(3) 0.000(2) 0.0035(19) 0.000(2) C19 0.039(3) 0.044(3) 0.038(3) -0.006(2) 0.004(2) 0.001(2) C18 0.032(2) 0.039(3) 0.042(3) 0.000(2) 0.000(2) -0.001(2) C26 0.027(3) 0.050(4) 0.037(4) 0.000 0.000 0.004(3) O5 0.068(3) 0.074(3) 0.087(3) -0.027(2) -0.013(2) 0.006(2) O3 0.055(2) 0.073(3) 0.086(3) 0.014(2) -0.001(2) 0.003(2) C25 0.042(4) 0.035(4) 0.041(4) 0.000 0.000 -0.006(3) C11 0.040(3) 0.056(3) 0.037(3) 0.007(2) 0.001(2) 0.004(2) O4 0.077(3) 0.073(3) 0.094(3) 0.028(2) 0.027(2) -0.001(2) O2 0.067(3) 0.050(2) 0.059(2) 0.0152(17) 0.0087(18) -0.0056(18) C17 0.026(2) 0.038(3) 0.042(3) 0.002(2) 0.0028(19) 0.0053(19) O17 0.096(4) 0.096(4) 0.056(5) 0.000 0.000 0.000 C10 0.045(3) 0.033(3) 0.057(3) -0.003(2) 0.001(2) -0.007(2) C8 0.049(3) 0.054(3) 0.065(4) 0.015(3) -0.004(3) 0.007(3) C6 0.043(3) 0.043(3) 0.033(3) -0.002(2) -0.003(2) 0.005(2) O10 0.044(5) 0.103(6) 0.098(6) 0.000 0.000 0.000 C21 0.033(3) 0.032(2) 0.043(3) -0.005(2) -0.006(2) -0.001(2) C14 0.052(3) 0.033(2) 0.046(3) -0.0039(19) 0.001(2) -0.002(2) C2 0.055(3) 0.039(3) 0.034(3) 0.001(2) -0.003(2) 0.003(2) C9 0.049(3) 0.042(3) 0.047(3) -0.004(2) 0.001(2) -0.001(2) O18 0.090(4) 0.090(4) 0.087(7) 0.000 0.000 0.000 O19 0.097(3) 0.097(3) 0.097(3) 0.031(2) -0.031(2) 0.031(2) C5 0.046(3) 0.047(3) 0.045(3) 0.012(2) -0.001(2) -0.001(2) C13 0.057(3) 0.041(3) 0.037(3) -0.008(2) 0.003(2) 0.001(2) C3 0.048(3) 0.045(3) 0.048(3) 0.010(2) -0.009(2) 0.003(2) C7 0.045(3) 0.046(3) 0.042(3) 0.001(2) 0.005(2) -0.006(2) C1 0.053(3) 0.036(3) 0.049(3) -0.001(2) 0.002(3) -0.002(2) C4 0.053(3) 0.049(3) 0.052(3) 0.011(3) 0.004(2) -0.004(2) O9 0.043(4) 0.101(6) 0.089(6) 0.000 0.000 0.000 _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 O1 C1 1.261(6) . ? O1 Zn1 2.014(4) . ? O12 C30 1.269(5) . ? O12 Zn6 2.054(3) . ? Zn5 O11 2.041(3) 75 ? Zn5 O11 2.041(3) 28_554 ? Zn5 O11 2.041(3) 50_554 ? Zn5 O11 2.041(3) . ? Zn5 O18 2.066(9) . ? Zn5 Zn6 2.9794(13) . ? Zn2 O10 1.977(8) . ? Zn2 O2 2.049(3) . ? Zn2 O2 2.049(3) 99 ? Zn2 O2 2.049(3) 103_565 ? Zn2 O2 2.049(3) 5_565 ? Zn2 Zn1 2.9923(13) . ? Zn6 O17 1.997(8) . ? Zn6 O12 2.054(3) 75 ? Zn6 O12 2.054(3) 28_554 ? Zn6 O12 2.054(3) 50_554 ? Zn1 O9 1.976(7) . ? Zn1 O1 2.014(4) 103_565 ? Zn1 O1 2.014(4) 99 ? Zn1 O1 2.014(4) 5_565 ? Zn4 O4 2.073(4) 71_554 ? Zn4 O4 2.073(4) 37 ? Zn4 O4 2.074(4) . ? Zn4 O7 2.114(4) 71_554 ? Zn4 O7 2.114(4) 37 ? Zn4 O7 2.114(4) . ? Zn3 O3 1.935(4) . ? Zn3 O3 1.935(4) 37 ? Zn3 O3 1.935(4) 71_554 ? Zn3 O8 2.001(7) . ? Zn7 O13 1.936(3) 37 ? Zn7 O13 1.936(3) . ? Zn7 O13 1.936(3) 71_554 ? Zn7 O19 2.073(7) . ? O13 C15 1.290(5) . ? O11 C30 1.262(5) . ? C27 C26 1.343(9) . ? C27 C28 1.492(9) . ? C27 H27 0.9300 . ? C30 C20 1.507(6) . ? C28 C29 1.532(6) . ? C28 C29 1.533(6) 99 ? C28 H28 0.9800 . ? C22 O16 1.239(5) . ? C22 N2 1.391(5) . ? C22 C29 1.443(6) . ? C23 O15 1.208(5) . ? C23 N2 1.401(5) . ? C23 C24 1.512(6) . ? C20 C21 1.374(6) . ? C20 C19 1.408(6) . ? N1 C9 1.402(6) . ? N1 C12 1.409(6) . ? N1 C6 1.452(6) . ? O14 C15 1.251(5) . ? C29 C24 1.530(6) . ? C29 H29 0.9800 . ? N2 C18 1.437(5) . ? C12 O6 1.249(5) . ? C12 C11 1.427(7) . ? C16 C17 1.366(5) . ? C16 C21 1.409(5) . ? C16 C15 1.502(6) . ? C24 C25 1.564(5) . ? C24 H24 0.9800 . ? C19 C18 1.380(6) . ? C19 H19 0.9300 . ? C18 C17 1.386(5) . ? C26 C25 1.488(8) . ? C26 H26 0.9300 . ? O5 C9 1.223(5) . ? O3 C8 1.259(6) . ? C25 C24 1.564(5) 99 ? C25 H25 0.9800 . ? C11 C13 1.557(6) . ? C11 C10 1.572(7) . ? C11 H11 0.9800 . ? O4 C8 1.251(6) . ? O2 C1 1.250(6) . ? C17 H17 0.9300 . ? C10 C9 1.478(7) . ? C10 C13 1.518(6) 88 ? C10 H10 0.9800 . ? C8 C4 1.500(7) . ? C6 C5 1.344(6) . ? C6 C7 1.378(6) . ? C21 H21 0.9300 . ? C14 C14 1.317(9) 88 ? C14 C13 1.528(6) . ? C14 H14 0.9300 . ? C2 C3 1.363(6) . ? C2 C7 1.400(6) . ? C2 C1 1.507(6) . ? C5 C4 1.417(7) . ? C5 H5 0.9300 . ? C13 C10 1.518(6) 88 ? C13 H13 0.9800 . ? C3 C4 1.374(6) . ? C3 H3 0.9300 . ? C7 H7 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 Zn1 129.5(4) . . ? C30 O12 Zn6 124.1(3) . . ? O11 Zn5 O11 87.32(4) 75 28_554 ? O11 Zn5 O11 87.32(4) 75 50_554 ? O11 Zn5 O11 155.02(19) 28_554 50_554 ? O11 Zn5 O11 155.02(19) 75 . ? O11 Zn5 O11 87.32(4) 28_554 . ? O11 Zn5 O11 87.31(4) 50_554 . ? O11 Zn5 O18 102.49(9) 75 . ? O11 Zn5 O18 102.49(9) 28_554 . ? O11 Zn5 O18 102.49(9) 50_554 . ? O11 Zn5 O18 102.50(9) . . ? O11 Zn5 Zn6 77.51(9) 75 . ? O11 Zn5 Zn6 77.51(9) 28_554 . ? O11 Zn5 Zn6 77.51(9) 50_554 . ? O11 Zn5 Zn6 77.50(9) . . ? O18 Zn5 Zn6 180.0 . . ? O10 Zn2 O2 100.66(11) . . ? O10 Zn2 O2 100.66(11) . 99 ? O2 Zn2 O2 86.93(18) . 99 ? O10 Zn2 O2 100.66(11) . 103_565 ? O2 Zn2 O2 89.14(18) . 103_565 ? O2 Zn2 O2 158.7(2) 99 103_565 ? O10 Zn2 O2 100.66(11) . 5_565 ? O2 Zn2 O2 158.7(2) . 5_565 ? O2 Zn2 O2 89.14(18) 99 5_565 ? O2 Zn2 O2 86.93(18) 103_565 5_565 ? O10 Zn2 Zn1 180.0 . . ? O2 Zn2 Zn1 79.34(11) . . ? O2 Zn2 Zn1 79.34(11) 99 . ? O2 Zn2 Zn1 79.34(11) 103_565 . ? O2 Zn2 Zn1 79.34(11) 5_565 . ? O17 Zn6 O12 100.25(10) . 75 ? O17 Zn6 O12 100.25(10) . 28_554 ? O12 Zn6 O12 88.19(3) 75 28_554 ? O17 Zn6 O12 100.25(10) . 50_554 ? O12 Zn6 O12 88.19(3) 75 50_554 ? O12 Zn6 O12 159.51(19) 28_554 50_554 ? O17 Zn6 O12 100.25(10) . . ? O12 Zn6 O12 159.51(19) 75 . ? O12 Zn6 O12 88.19(3) 28_554 . ? O12 Zn6 O12 88.18(3) 50_554 . ? O17 Zn6 Zn5 180.0 . . ? O12 Zn6 Zn5 79.75(10) 75 . ? O12 Zn6 Zn5 79.75(10) 28_554 . ? O12 Zn6 Zn5 79.75(10) 50_554 . ? O12 Zn6 Zn5 79.75(10) . . ? O9 Zn1 O1 101.09(12) . 103_565 ? O9 Zn1 O1 101.09(12) . 99 ? O1 Zn1 O1 157.8(2) 103_565 99 ? O9 Zn1 O1 101.09(12) . 5_565 ? O1 Zn1 O1 87.8(2) 103_565 5_565 ? O1 Zn1 O1 88.0(2) 99 5_565 ? O9 Zn1 O1 101.09(12) . . ? O1 Zn1 O1 88.0(2) 103_565 . ? O1 Zn1 O1 87.8(2) 99 . ? O1 Zn1 O1 157.8(2) 5_565 . ? O9 Zn1 Zn2 180.0 . . ? O1 Zn1 Zn2 78.91(12) 103_565 . ? O1 Zn1 Zn2 78.91(12) 99 . ? O1 Zn1 Zn2 78.91(12) 5_565 . ? O1 Zn1 Zn2 78.91(12) . . ? O4 Zn4 O4 91.80(16) 71_554 37 ? O4 Zn4 O4 91.80(16) 71_554 . ? O4 Zn4 O4 91.80(16) 37 . ? O4 Zn4 O7 85.55(16) 71_554 71_554 ? O4 Zn4 O7 175.82(18) 37 71_554 ? O4 Zn4 O7 91.52(18) . 71_554 ? O4 Zn4 O7 91.51(18) 71_554 37 ? O4 Zn4 O7 85.55(16) 37 37 ? O4 Zn4 O7 175.82(18) . 37 ? O7 Zn4 O7 91.28(17) 71_554 37 ? O4 Zn4 O7 175.82(18) 71_554 . ? O4 Zn4 O7 91.52(18) 37 . ? O4 Zn4 O7 85.55(16) . . ? O7 Zn4 O7 91.28(17) 71_554 . ? O7 Zn4 O7 91.28(17) 37 . ? O3 Zn3 O3 115.82(8) . 37 ? O3 Zn3 O3 115.82(8) . 71_554 ? O3 Zn3 O3 115.82(8) 37 71_554 ? O3 Zn3 O8 101.97(12) . . ? O3 Zn3 O8 101.97(12) 37 . ? O3 Zn3 O8 101.97(12) 71_554 . ? O13 Zn7 O13 119.24(3) 37 . ? O13 Zn7 O13 119.24(3) 37 71_554 ? O13 Zn7 O13 119.24(3) . 71_554 ? O13 Zn7 O19 95.04(10) 37 . ? O13 Zn7 O19 95.04(10) . . ? O13 Zn7 O19 95.04(10) 71_554 . ? C15 O13 Zn7 121.3(3) . . ? C30 O11 Zn5 127.0(3) . . ? C26 C27 C28 113.3(6) . . ? C26 C27 H27 123.4 . . ? C28 C27 H27 123.4 . . ? O11 C30 O12 125.3(4) . . ? O11 C30 C20 117.3(4) . . ? O12 C30 C20 117.3(4) . . ? C27 C28 C29 107.9(4) . . ? C27 C28 C29 107.9(4) . 99 ? C29 C28 C29 109.0(5) . 99 ? C27 C28 H28 110.7 . . ? C29 C28 H28 110.7 . . ? C29 C28 H28 110.7 99 . ? O16 C22 N2 122.3(4) . . ? O16 C22 C29 127.3(4) . . ? N2 C22 C29 110.4(4) . . ? O15 C23 N2 124.4(4) . . ? O15 C23 C24 127.7(4) . . ? N2 C23 C24 107.9(4) . . ? C21 C20 C19 118.6(4) . . ? C21 C20 C30 121.8(4) . . ? C19 C20 C30 119.5(4) . . ? C9 N1 C12 110.4(4) . . ? C9 N1 C6 125.4(4) . . ? C12 N1 C6 124.2(4) . . ? C22 C29 C24 106.0(4) . . ? C22 C29 C28 112.6(4) . . ? C24 C29 C28 110.1(4) . . ? C22 C29 H29 109.3 . . ? C24 C29 H29 109.3 . . ? C28 C29 H29 109.3 . . ? C22 N2 C23 111.3(4) . . ? C22 N2 C18 123.8(4) . . ? C23 N2 C18 124.9(4) . . ? O6 C12 N1 120.6(5) . . ? O6 C12 C11 128.7(5) . . ? N1 C12 C11 110.7(4) . . ? C17 C16 C21 119.2(4) . . ? C17 C16 C15 120.6(4) . . ? C21 C16 C15 120.2(4) . . ? O14 C15 O13 122.7(4) . . ? O14 C15 C16 120.7(4) . . ? O13 C15 C16 116.5(4) . . ? C23 C24 C29 104.4(4) . . ? C23 C24 C25 111.3(4) . . ? C29 C24 C25 108.6(4) . . ? C23 C24 H24 110.8 . . ? C29 C24 H24 110.8 . . ? C25 C24 H24 110.8 . . ? C18 C19 C20 119.9(4) . . ? C18 C19 H19 120.1 . . ? C20 C19 H19 120.1 . . ? C19 C18 C17 120.7(4) . . ? C19 C18 N2 118.5(4) . . ? C17 C18 N2 120.8(4) . . ? C27 C26 C25 114.8(6) . . ? C27 C26 H26 122.6 . . ? C25 C26 H26 122.6 . . ? C8 O3 Zn3 121.9(4) . . ? C26 C25 C24 108.2(3) . 99 ? C26 C25 C24 108.2(3) . . ? C24 C25 C24 106.6(5) 99 . ? C26 C25 H25 111.2 . . ? C24 C25 H25 111.2 99 . ? C24 C25 H25 111.2 . . ? C12 C11 C13 112.3(4) . . ? C12 C11 C10 105.4(4) . . ? C13 C11 C10 108.0(4) . . ? C12 C11 H11 110.3 . . ? C13 C11 H11 110.3 . . ? C10 C11 H11 110.3 . . ? C8 O4 Zn4 145.2(4) . . ? C1 O2 Zn2 127.4(4) . . ? C16 C17 C18 120.3(4) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.8 . . ? C9 C10 C13 110.9(4) . 88 ? C9 C10 C11 103.9(4) . . ? C13 C10 C11 110.7(4) 88 . ? C9 C10 H10 110.4 . . ? C13 C10 H10 110.4 88 . ? C11 C10 H10 110.4 . . ? O4 C8 O3 125.3(5) . . ? O4 C8 C4 119.4(5) . . ? O3 C8 C4 115.4(5) . . ? C5 C6 C7 122.5(4) . . ? C5 C6 N1 119.0(4) . . ? C7 C6 N1 118.5(4) . . ? C20 C21 C16 121.3(4) . . ? C20 C21 H21 119.4 . . ? C16 C21 H21 119.4 . . ? C14 C14 C13 114.6(2) 88 . ? C14 C14 H14 122.7 88 . ? C13 C14 H14 122.7 . . ? C3 C2 C7 119.6(4) . . ? C3 C2 C1 120.7(4) . . ? C7 C2 C1 119.7(4) . . ? O5 C9 N1 122.1(5) . . ? O5 C9 C10 128.4(5) . . ? N1 C9 C10 109.5(4) . . ? C6 C5 C4 119.1(4) . . ? C6 C5 H5 120.4 . . ? C4 C5 H5 120.4 . . ? C10 C13 C14 107.8(4) 88 . ? C10 C13 C11 108.3(4) 88 . ? C14 C13 C11 107.1(4) . . ? C10 C13 H13 111.2 88 . ? C14 C13 H13 111.2 . . ? C11 C13 H13 111.2 . . ? C2 C3 C4 121.6(5) . . ? C2 C3 H3 119.2 . . ? C4 C3 H3 119.2 . . ? C6 C7 C2 118.5(4) . . ? C6 C7 H7 120.8 . . ? C2 C7 H7 120.8 . . ? O2 C1 O1 124.9(5) . . ? O2 C1 C2 118.5(5) . . ? O1 C1 C2 116.6(4) . . ? C3 C4 C5 118.7(5) . . ? C3 C4 C8 122.5(5) . . ? C5 C4 C8 118.8(4) . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.030 -0.008 -0.008 130240 34328 ' ' _platon_squeeze_details ; ; _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.322 _refine_diff_density_min -0.629 _refine_diff_density_rms 0.095 #===END data_2 _database_code_depnum_ccdc_archive 'CCDC 752313' #TrackingRef '- crystals.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C112 H87.5 Cu4 N10 O36' _chemical_formula_weight 2403.62 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/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 19.9699(19) _cell_length_b 17.0730(15) _cell_length_c 30.915(2) _cell_angle_alpha 90.00 _cell_angle_beta 126.461(4) _cell_angle_gamma 90.00 _cell_volume 8477.2(12) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 14748 _cell_measurement_theta_min 3.03 _cell_measurement_theta_max 25.01 _exptl_crystal_description Block _exptl_crystal_colour blue _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.942 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2467 _exptl_absorpt_coefficient_mu 0.553 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8517 _exptl_absorpt_correction_T_max 0.8975 _exptl_absorpt_process_details 'CrystalClear (Rigaku/MSC Inc., 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method . _diffrn_detector_area_resol_mean . _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 45682 _diffrn_reflns_av_R_equivalents 0.0605 _diffrn_reflns_av_sigmaI/netI 0.0708 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 25.01 _reflns_number_total 14748 _reflns_number_gt 9306 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2005)' _computing_cell_refinement 'CrystalClear (Rigaku/MSC Inc., 2005)' _computing_data_reduction 'CrystalClear (Rigaku/MSC Inc., 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Diamond _computing_publication_material Diamond _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^)+(0.1197P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14748 _refine_ls_number_parameters 732 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1056 _refine_ls_R_factor_gt 0.0688 _refine_ls_wR_factor_ref 0.1991 _refine_ls_wR_factor_gt 0.1798 _refine_ls_goodness_of_fit_ref 0.966 _refine_ls_restrained_S_all 0.973 _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 0.11117(3) 0.06061(3) -0.240652(18) 0.04512(17) Uani 1 1 d . . . Cu2 Cu 0.25805(3) 0.04241(3) -0.146226(18) 0.04111(16) Uani 1 1 d . . . O16 O 0.23954(16) 0.15087(16) -0.13423(11) 0.0575(8) Uani 1 1 d . . . O2 O 0.19102(16) 0.00689(18) -0.12356(11) 0.0567(8) Uani 1 1 d . . . O10 O 0.87292(17) 0.04710(16) 0.25412(11) 0.0595(8) Uani 1 1 d . . . O18 O -0.00385(18) 0.0862(2) -0.31605(12) 0.0712(9) Uani 1 1 d . . . O7 O 0.69629(16) -0.08123(18) 0.18377(11) 0.0570(8) Uani 1 1 d . . . O1 O 0.06638(17) 0.02205(18) -0.20330(12) 0.0607(8) Uani 1 1 d . . . O9 O 0.74908(17) 0.06299(16) 0.17467(11) 0.0566(7) Uani 1 1 d . . . O8 O 0.82058(17) -0.09662(19) 0.26281(11) 0.0633(8) Uani 1 1 d . . . O15 O 0.11524(17) 0.16597(17) -0.21292(12) 0.0621(8) Uani 1 1 d . . . O17 O 0.37619(17) 0.02780(19) -0.06785(11) 0.0686(9) Uani 1 1 d . . . N3 N 0.65559(19) 0.33378(19) 0.17983(13) 0.0460(8) Uani 1 1 d . . . C14 C 0.3940(3) 0.4359(3) 0.05260(18) 0.0663(14) Uani 1 1 d . . . H14 H 0.3928 0.4843 0.0691 0.080 Uiso 1 1 calc R . . C25 C 0.1127(3) 0.0058(2) -0.15366(17) 0.0508(10) Uani 1 1 d . . . C6 C 0.7259(2) 0.2843(2) 0.21775(15) 0.0479(10) Uani 1 1 d . . . C20 C 0.1666(2) 0.2683(2) -0.15025(17) 0.0509(10) Uani 1 1 d . . . N4 N 0.2980(2) 0.4053(2) -0.03794(14) 0.0551(9) Uani 1 1 d . . . C26 C 0.0694(2) -0.0153(3) -0.12854(16) 0.0516(10) Uani 1 1 d . . . C24 C 0.1529(3) 0.4157(3) -0.1187(2) 0.0678(13) Uani 1 1 d . . . H24 H 0.1486 0.4650 -0.1077 0.081 Uiso 1 1 calc R . . C1 C 0.8084(2) 0.0858(2) 0.22083(16) 0.0490(10) Uani 1 1 d . . . C21 C 0.1745(2) 0.1888(3) -0.16694(17) 0.0510(10) Uani 1 1 d . . . C7 C 0.7334(2) 0.2121(2) 0.20165(16) 0.0492(10) Uani 1 1 d . . . H7 H 0.6937 0.1949 0.1667 0.059 Uiso 1 1 calc R . . N2 N 0.4870(2) -0.1449(2) 0.21900(15) 0.0619(10) Uani 1 1 d . . . C45 C 0.6148(3) -0.1230(2) 0.22734(17) 0.0521(11) Uani 1 1 d . . . H45 H 0.5836 -0.1146 0.1904 0.063 Uiso 1 1 calc R . . C54 C 0.5889(2) 0.3444(3) 0.18111(16) 0.0489(10) Uani 1 1 d . . . C2 C 0.8009(2) 0.1645(2) 0.23800(16) 0.0485(10) Uani 1 1 d . . . C19 C 0.2330(2) 0.3011(2) -0.10230(16) 0.0475(10) Uani 1 1 d . . . H19 H 0.2824 0.2732 -0.0805 0.057 Uiso 1 1 calc R . . C12 C 0.5113(2) 0.4000(3) 0.04995(16) 0.0538(11) Uani 1 1 d . . . H12 H 0.5370 0.4078 0.0314 0.065 Uiso 1 1 calc R . . C15 C 0.4349(3) 0.4497(2) 0.02542(18) 0.0625(13) Uani 1 1 d . . . H15 H 0.4496 0.5051 0.0280 0.075 Uiso 1 1 calc R . . C29 C 0.0765(3) -0.0594(3) -0.05253(18) 0.0567(11) Uani 1 1 d . . . C22 C 0.0939(3) 0.3112(3) -0.18165(19) 0.0639(13) Uani 1 1 d . . . H22 H 0.0488 0.2904 -0.2139 0.077 Uiso 1 1 calc R . . C28 C 0.1155(3) -0.0424(3) -0.07623(17) 0.0553(11) Uani 1 1 d . . . H28 H 0.1727 -0.0492 -0.0570 0.066 Uiso 1 1 calc R . . N1 N 0.1248(2) -0.0885(2) 0.00107(15) 0.0580(10) Uani 1 1 d . . . O11 O 0.6967(2) 0.3636(2) 0.12686(14) 0.0923(12) Uani 1 1 d . . . C17 C 0.3691(3) 0.4279(3) -0.0328(2) 0.0608(12) Uani 1 1 d . . . C33 C 0.1495(3) -0.0440(3) 0.0457(2) 0.0626(13) Uani 1 1 d . . . C23 C 0.0877(3) 0.3849(3) -0.1656(2) 0.0768(15) Uani 1 1 d . . . H23 H 0.0385 0.4132 -0.1871 0.092 Uiso 1 1 calc R . . C47 C 0.7434(3) -0.0968(2) 0.23311(17) 0.0512(10) Uani 1 1 d . . . C46 C 0.7000(3) -0.1173(3) 0.25859(17) 0.0553(11) Uani 1 1 d . . . O13 O 0.3776(2) 0.4268(2) -0.06821(14) 0.0882(12) Uani 1 1 d . . . C13 C 0.4440(3) 0.3703(3) 0.09628(17) 0.0642(13) Uani 1 1 d . . . H13 H 0.4169 0.3559 0.1131 0.077 Uiso 1 1 calc R . . C55 C 0.6492(3) 0.3729(3) 0.13840(18) 0.0577(12) Uani 1 1 d . . . C8 C 0.5314(3) 0.4043(3) 0.13758(17) 0.0597(12) Uani 1 1 d . . . H8 H 0.5280 0.4519 0.1539 0.072 Uiso 1 1 calc R . . O12 O 0.57857(19) 0.3128(2) 0.21087(12) 0.0758(10) Uani 1 1 d . . . C18 C 0.2267(2) 0.3730(2) -0.08694(16) 0.0501(10) Uani 1 1 d . . . C39 C 0.2950(3) -0.0567(3) 0.13088(19) 0.0616(12) Uani 1 1 d . . . H39 H 0.2941 -0.0031 0.1419 0.074 Uiso 1 1 calc R . . C27 C -0.0143(3) -0.0030(3) -0.1556(2) 0.0749(15) Uani 1 1 d . . . H27 H -0.0459 0.0152 -0.1909 0.090 Uiso 1 1 calc R . . C34 C 0.2069(3) -0.0915(3) 0.09548(19) 0.0669(13) Uani 1 1 d . . . H34 H 0.1842 -0.0966 0.1161 0.080 Uiso 1 1 calc R . . O3 O 0.1304(2) 0.0241(3) 0.04348(15) 0.0910(11) Uani 1 1 d . . . C3 C 0.8572(3) 0.1914(3) 0.28933(18) 0.0781(16) Uani 1 1 d . . . H3 H 0.9028 0.1604 0.3140 0.094 Uiso 1 1 calc R . . C44 C 0.5755(3) -0.1411(3) 0.25064(19) 0.0670(13) Uani 1 1 d . . . C5 C 0.7831(3) 0.3108(3) 0.26930(18) 0.0754(15) Uani 1 1 d . . . H5 H 0.7780 0.3602 0.2798 0.090 Uiso 1 1 calc R . . C38 C 0.3306(3) -0.0584(3) 0.09971(19) 0.0669(13) Uani 1 1 d . . . H38 H 0.3482 -0.0135 0.0921 0.080 Uiso 1 1 calc R . . C16 C 0.3077(3) 0.4079(3) 0.0102(2) 0.0747(15) Uani 1 1 d . . . C4 C 0.8480(3) 0.2622(3) 0.3049(2) 0.0946(19) Uani 1 1 d . . . H4 H 0.8863 0.2781 0.3404 0.114 Uiso 1 1 calc R . . C36 C 0.3024(3) -0.1913(3) 0.09900(19) 0.0652(13) Uani 1 1 d . . . H36 H 0.3070 -0.2422 0.0863 0.078 Uiso 1 1 calc R . . C11 C 0.4869(2) 0.3175(3) 0.04662(16) 0.0509(10) Uani 1 1 d . . . H11 H 0.4959 0.2794 0.0291 0.061 Uiso 1 1 calc R . . C48 C 0.7463(3) -0.1278(4) 0.3129(2) 0.098(2) Uani 1 1 d . . . H48 H 0.8041 -0.1254 0.3341 0.117 Uiso 1 1 calc R . . C40 C 0.3476(3) -0.1094(3) 0.17924(18) 0.0620(12) Uani 1 1 d . . . H40 H 0.3234 -0.1123 0.1990 0.074 Uiso 1 1 calc R . . C42 C 0.4419(3) -0.2087(4) 0.1875(2) 0.0798(15) Uani 1 1 d . . . O6 O 0.4640(2) -0.0251(3) 0.24025(19) 0.1131(15) Uani 1 1 d . . . C41 C 0.3509(3) -0.1902(3) 0.1608(2) 0.0731(14) Uani 1 1 d . . . H41 H 0.3271 -0.2286 0.1718 0.088 Uiso 1 1 calc R . . C43 C 0.4373(3) -0.0858(3) 0.2168(2) 0.0665(13) Uani 1 1 d . . . C9 C 0.5717(3) 0.4222(3) 0.10946(17) 0.0569(12) Uani 1 1 d . . . H9 H 0.5861 0.4779 0.1131 0.068 Uiso 1 1 calc R . . C37 C 0.3349(3) -0.1277(3) 0.08418(18) 0.0634(13) Uani 1 1 d . . . H37 H 0.3568 -0.1365 0.0652 0.076 Uiso 1 1 calc R . . C10 C 0.4520(3) 0.3022(2) 0.07003(16) 0.0542(11) Uani 1 1 d . . . H10 H 0.4334 0.2524 0.0703 0.065 Uiso 1 1 calc R . . C50 C 0.6221(4) -0.1518(5) 0.3053(2) 0.128(3) Uani 1 1 d . . . H50 H 0.5965 -0.1657 0.3213 0.153 Uiso 1 1 calc R . . O14 O 0.2545(2) 0.3899(3) 0.01469(15) 0.1127(15) Uani 1 1 d . . . C32 C 0.1590(3) -0.1630(4) 0.0151(2) 0.0745(15) Uani 1 1 d . . . C35 C 0.2104(3) -0.1714(3) 0.07473(19) 0.0683(14) Uani 1 1 d . . . H35 H 0.1867 -0.2118 0.0845 0.082 Uiso 1 1 calc R . . O5 O 0.4724(3) -0.2638(3) 0.18220(19) 0.1335(19) Uani 1 1 d . . . O4 O 0.1511(3) -0.2107(2) -0.01707(16) 0.1051(13) Uani 1 1 d . . . C31 C -0.0521(3) -0.0177(4) -0.1307(2) 0.096(2) Uani 1 1 d . . . H31 H -0.1086 -0.0072 -0.1490 0.115 Uiso 1 1 calc R . . C49 C 0.7055(4) -0.1419(6) 0.3356(3) 0.147(3) Uani 1 1 d . . . H49 H 0.7362 -0.1447 0.3729 0.177 Uiso 1 1 calc R . . C30 C -0.0080(3) -0.0470(3) -0.0800(2) 0.0772(15) Uani 1 1 d . . . H30 H -0.0342 -0.0585 -0.0640 0.093 Uiso 1 1 calc R . . N5 N -0.0562(4) 0.2063(5) -0.3366(3) 0.149(3) Uani 1 1 d . . . C51 C -0.0991(4) 0.1354(5) -0.2963(3) 0.144(3) Uani 1 1 d D . . C53 C -0.1051(5) 0.2753(4) -0.3436(3) 0.150(3) Uani 1 1 d . . . H53A H -0.1460 0.2611 -0.3380 0.225 Uiso 1 1 calc R . . H53B H -0.1325 0.2954 -0.3794 0.225 Uiso 1 1 calc R . . H53C H -0.0689 0.3147 -0.3180 0.225 Uiso 1 1 calc R . . C56 C -0.0496(4) 0.1459(5) -0.3180(3) 0.140(4) Uani 1 1 d D . . C52 C 0.0057(5) 0.2202(6) -0.3561(3) 0.166(4) Uani 1 1 d . . . H52A H 0.0523 0.1851 -0.3366 0.249 Uiso 1 1 calc R . . H52B H 0.0253 0.2733 -0.3488 0.249 Uiso 1 1 calc R . . H52C H -0.0253 0.2101 -0.3939 0.249 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0311(3) 0.0508(3) 0.0373(3) 0.0036(2) 0.0115(2) 0.0043(2) Cu2 0.0292(2) 0.0485(3) 0.0352(3) 0.0028(2) 0.0135(2) 0.00230(19) O16 0.0431(16) 0.0546(18) 0.0510(18) -0.0024(14) 0.0149(14) 0.0069(13) O2 0.0393(16) 0.080(2) 0.0475(17) 0.0126(15) 0.0238(14) 0.0030(14) O10 0.0479(17) 0.0529(18) 0.0499(18) 0.0009(14) 0.0139(14) 0.0098(13) O18 0.0426(17) 0.092(3) 0.0470(19) 0.0143(18) 0.0091(15) 0.0124(17) O7 0.0410(15) 0.080(2) 0.0464(17) 0.0081(15) 0.0241(14) 0.0009(14) O1 0.0465(17) 0.080(2) 0.0499(18) 0.0109(16) 0.0258(15) 0.0003(15) O9 0.0446(16) 0.0570(19) 0.0476(17) -0.0053(14) 0.0163(14) 0.0037(13) O8 0.0390(16) 0.089(2) 0.0483(18) 0.0141(16) 0.0187(14) 0.0026(15) O15 0.0479(17) 0.0558(19) 0.0517(19) -0.0067(15) 0.0127(15) 0.0044(14) O17 0.0451(17) 0.087(2) 0.0456(17) 0.0067(16) 0.0114(14) 0.0037(15) N3 0.0422(19) 0.049(2) 0.0379(19) 0.0008(16) 0.0191(16) 0.0056(15) C14 0.048(3) 0.069(3) 0.052(3) -0.021(2) 0.013(2) 0.020(2) C25 0.050(3) 0.052(3) 0.048(3) 0.003(2) 0.028(2) 0.006(2) C6 0.042(2) 0.052(3) 0.039(2) 0.001(2) 0.0177(19) 0.0052(18) C20 0.042(2) 0.049(3) 0.053(3) 0.002(2) 0.024(2) 0.0026(19) N4 0.046(2) 0.050(2) 0.054(2) -0.0007(18) 0.0211(18) 0.0076(16) C26 0.040(2) 0.064(3) 0.047(2) 0.003(2) 0.024(2) 0.0047(19) C24 0.053(3) 0.052(3) 0.072(3) 0.000(2) 0.023(3) 0.012(2) C1 0.040(2) 0.051(3) 0.046(2) 0.003(2) 0.020(2) 0.0005(19) C21 0.041(2) 0.055(3) 0.051(3) 0.001(2) 0.024(2) 0.001(2) C7 0.041(2) 0.058(3) 0.041(2) -0.004(2) 0.0199(19) -0.0010(19) N2 0.061(2) 0.081(3) 0.059(2) 0.004(2) 0.044(2) 0.002(2) C45 0.053(3) 0.065(3) 0.042(2) 0.009(2) 0.030(2) 0.009(2) C54 0.042(2) 0.065(3) 0.035(2) -0.006(2) 0.0197(19) -0.001(2) C2 0.040(2) 0.046(3) 0.046(2) 0.000(2) 0.0181(19) 0.0006(18) C19 0.032(2) 0.049(3) 0.048(2) 0.003(2) 0.0160(19) 0.0055(17) C12 0.044(2) 0.069(3) 0.041(2) 0.007(2) 0.022(2) -0.008(2) C15 0.058(3) 0.037(3) 0.056(3) 0.005(2) 0.014(2) -0.003(2) C29 0.049(3) 0.072(3) 0.053(3) 0.006(2) 0.033(2) 0.003(2) C22 0.042(2) 0.057(3) 0.062(3) -0.005(2) 0.014(2) 0.003(2) C28 0.039(2) 0.070(3) 0.056(3) 0.006(2) 0.028(2) 0.003(2) N1 0.060(2) 0.071(3) 0.056(2) 0.006(2) 0.042(2) 0.003(2) O11 0.050(2) 0.160(4) 0.073(2) 0.032(2) 0.0398(19) 0.007(2) C17 0.052(3) 0.050(3) 0.054(3) 0.007(2) 0.017(2) -0.006(2) C33 0.051(3) 0.087(4) 0.065(3) 0.009(3) 0.043(3) 0.007(3) C23 0.041(3) 0.068(3) 0.077(4) -0.005(3) 0.011(2) 0.012(2) C47 0.053(3) 0.052(3) 0.049(3) 0.006(2) 0.031(2) 0.003(2) C46 0.049(3) 0.071(3) 0.045(3) 0.006(2) 0.027(2) 0.005(2) O13 0.071(2) 0.120(3) 0.053(2) 0.021(2) 0.0258(19) -0.020(2) C13 0.048(3) 0.107(4) 0.042(3) -0.003(3) 0.029(2) 0.002(2) C55 0.042(2) 0.072(3) 0.050(3) 0.007(2) 0.022(2) -0.005(2) C8 0.054(3) 0.064(3) 0.046(3) -0.020(2) 0.022(2) 0.009(2) O12 0.064(2) 0.120(3) 0.0454(18) 0.0083(19) 0.0334(17) 0.0050(19) C18 0.038(2) 0.052(3) 0.046(2) -0.002(2) 0.0168(19) -0.0005(18) C39 0.062(3) 0.074(3) 0.062(3) -0.013(3) 0.044(3) 0.001(2) C27 0.045(3) 0.107(4) 0.060(3) 0.012(3) 0.025(2) 0.007(3) C34 0.071(3) 0.093(4) 0.066(3) 0.011(3) 0.057(3) 0.005(3) O3 0.087(3) 0.110(3) 0.075(3) -0.002(2) 0.048(2) 0.024(2) C3 0.061(3) 0.072(4) 0.047(3) -0.011(3) 0.002(2) 0.023(2) C44 0.056(3) 0.102(4) 0.054(3) 0.016(3) 0.040(2) 0.017(3) C5 0.063(3) 0.073(3) 0.049(3) -0.016(3) 0.011(2) 0.018(2) C38 0.062(3) 0.081(4) 0.067(3) 0.006(3) 0.044(3) -0.011(3) C16 0.049(3) 0.113(4) 0.056(3) -0.007(3) 0.028(3) 0.022(3) C4 0.073(3) 0.094(4) 0.049(3) -0.019(3) 0.000(3) 0.019(3) C36 0.072(3) 0.057(3) 0.062(3) -0.003(2) 0.038(3) 0.001(2) C11 0.051(2) 0.057(3) 0.046(2) -0.002(2) 0.029(2) 0.011(2) C48 0.057(3) 0.184(7) 0.059(3) 0.032(4) 0.038(3) 0.015(3) C40 0.064(3) 0.088(4) 0.058(3) 0.003(3) 0.049(3) 0.005(2) C42 0.077(4) 0.075(4) 0.069(4) 0.018(3) 0.033(3) 0.018(3) O6 0.082(3) 0.104(3) 0.125(4) -0.034(3) 0.046(3) 0.001(2) C41 0.069(3) 0.080(4) 0.063(3) 0.015(3) 0.035(3) -0.012(3) C43 0.059(3) 0.084(4) 0.073(3) 0.004(3) 0.048(3) 0.009(3) C9 0.051(3) 0.045(3) 0.055(3) 0.003(2) 0.021(2) -0.0102(19) C37 0.070(3) 0.083(4) 0.061(3) 0.003(3) 0.052(3) 0.011(3) C10 0.055(3) 0.045(3) 0.044(2) 0.008(2) 0.019(2) -0.007(2) C50 0.076(4) 0.259(9) 0.065(4) 0.054(5) 0.051(4) 0.035(5) O14 0.057(2) 0.206(5) 0.076(3) -0.014(3) 0.041(2) -0.003(3) C32 0.068(3) 0.079(4) 0.066(4) -0.001(3) 0.033(3) -0.017(3) C35 0.065(3) 0.076(4) 0.062(3) 0.014(3) 0.037(3) -0.012(2) O5 0.114(3) 0.087(3) 0.129(4) -0.021(3) 0.033(3) 0.035(3) O4 0.106(3) 0.087(3) 0.075(3) -0.016(2) 0.028(2) 0.001(2) C31 0.041(3) 0.174(6) 0.074(4) 0.024(4) 0.035(3) 0.023(3) C49 0.084(5) 0.286(11) 0.063(4) 0.056(5) 0.039(4) 0.022(6) C30 0.054(3) 0.112(4) 0.079(4) 0.009(3) 0.046(3) 0.007(3) N5 0.105(5) 0.146(6) 0.095(5) 0.033(4) 0.003(4) 0.006(4) C51 0.076(4) 0.232(9) 0.169(7) 0.066(6) 0.097(5) 0.032(5) C53 0.132(6) 0.096(5) 0.159(7) 0.060(5) 0.052(5) 0.071(5) C56 0.088(5) 0.114(7) 0.079(5) 0.017(5) -0.026(4) -0.023(5) C52 0.126(7) 0.229(10) 0.156(8) 0.101(7) 0.090(6) 0.027(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O1 1.948(3) . ? Cu1 O10 1.953(3) 3_655 ? Cu1 O8 1.953(3) 3_655 ? Cu1 O15 1.973(3) . ? Cu1 O18 2.130(3) . ? Cu1 Cu2 2.6542(6) . ? Cu2 O2 1.940(3) . ? Cu2 O16 1.966(3) . ? Cu2 O7 1.969(3) 3_655 ? Cu2 O9 1.970(3) 3_655 ? Cu2 O17 2.169(3) . ? O16 C21 1.252(5) . ? O2 C25 1.258(5) . ? O10 C1 1.257(4) . ? O10 Cu1 1.953(3) 3_655 ? O18 C56 1.346(9) . ? O7 C47 1.256(5) . ? O7 Cu2 1.969(3) 3_655 ? O1 C25 1.265(5) . ? O9 C1 1.258(5) . ? O9 Cu2 1.970(3) 3_655 ? O8 C47 1.240(5) . ? O8 Cu1 1.953(3) 3_655 ? O15 C21 1.255(5) . ? N3 C54 1.368(5) . ? N3 C55 1.381(5) . ? N3 C6 1.451(5) . ? C14 C16 1.494(7) . ? C14 C15 1.498(7) . ? C14 C13 1.572(6) . ? C14 H14 0.9800 . ? C25 C26 1.509(6) . ? C6 C7 1.371(5) . ? C6 C5 1.373(6) . ? C20 C22 1.383(5) . ? C20 C19 1.391(5) . ? C20 C21 1.493(6) . ? N4 C16 1.384(6) . ? N4 C17 1.387(6) . ? N4 C18 1.435(5) . ? C26 C27 1.371(5) . ? C26 C28 1.381(6) . ? C24 C23 1.354(6) . ? C24 C18 1.396(6) . ? C24 H24 0.9300 . ? C1 C2 1.486(6) . ? C7 C2 1.392(5) . ? C7 H7 0.9300 . ? N2 C42 1.379(7) . ? N2 C43 1.388(6) . ? N2 C44 1.424(6) . ? C45 C46 1.372(5) . ? C45 C44 1.380(6) . ? C45 H45 0.9300 . ? C54 O12 1.185(5) . ? C54 C8 1.530(6) . ? C2 C3 1.368(6) . ? C19 C18 1.349(6) . ? C19 H19 0.9300 . ? C12 C11 1.473(6) . ? C12 C15 1.499(6) . ? C12 C9 1.531(6) . ? C12 H12 0.9800 . ? C15 C17 1.515(6) . ? C15 H15 0.9800 . ? C29 C28 1.381(6) . ? C29 C30 1.383(6) . ? C29 N1 1.422(5) . ? C22 C23 1.384(6) . ? C22 H22 0.9300 . ? C28 H28 0.9300 . ? N1 C33 1.384(6) . ? N1 C32 1.386(6) . ? O11 C55 1.205(5) . ? C17 O13 1.203(6) . ? C33 O3 1.214(6) . ? C33 C34 1.497(7) . ? C23 H23 0.9300 . ? C47 C46 1.518(6) . ? C46 C48 1.364(6) . ? C13 C10 1.480(6) . ? C13 C8 1.538(6) . ? C13 H13 0.9800 . ? C55 C9 1.504(6) . ? C8 C9 1.525(6) . ? C8 H8 0.9800 . ? C39 C38 1.499(6) . ? C39 C40 1.510(6) . ? C39 C34 1.537(6) . ? C39 H39 0.9800 . ? C27 C31 1.385(6) . ? C27 H27 0.9300 . ? C34 C35 1.526(7) . ? C34 H34 0.9800 . ? C3 C4 1.353(7) . ? C3 H3 0.9300 . ? C44 C50 1.372(7) . ? C5 C4 1.374(6) . ? C5 H5 0.9300 . ? C38 C37 1.299(6) . ? C38 H38 0.9300 . ? C16 O14 1.190(6) . ? C4 H4 0.9300 . ? C36 C37 1.470(6) . ? C36 C41 1.546(6) . ? C36 C35 1.554(6) . ? C36 H36 0.9800 . ? C11 C10 1.295(5) . ? C11 H11 0.9300 . ? C48 C49 1.376(7) . ? C48 H48 0.9300 . ? C40 C43 1.499(7) . ? C40 C41 1.508(7) . ? C40 H40 0.9800 . ? C42 O5 1.184(6) . ? C42 C41 1.516(7) . ? O6 C43 1.194(6) . ? C41 H41 0.9800 . ? C9 H9 0.9800 . ? C37 H37 0.9300 . ? C10 H10 0.9300 . ? C50 C49 1.351(8) . ? C50 H50 0.9300 . ? C32 O4 1.220(6) . ? C32 C35 1.492(7) . ? C35 H35 0.9800 . ? C31 C30 1.357(7) . ? C31 H31 0.9300 . ? C49 H49 0.9300 . ? C30 H30 0.9300 . ? N5 C56 1.149(8) . ? N5 C53 1.462(9) . ? N5 C52 1.683(10) . ? C51 C56 1.498(8) . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 O10 89.90(14) . 3_655 ? O1 Cu1 O8 167.50(12) . 3_655 ? O10 Cu1 O8 89.19(13) 3_655 3_655 ? O1 Cu1 O15 88.02(14) . . ? O10 Cu1 O15 168.84(12) 3_655 . ? O8 Cu1 O15 90.47(14) 3_655 . ? O1 Cu1 O18 98.13(12) . . ? O10 Cu1 O18 99.54(13) 3_655 . ? O8 Cu1 O18 94.32(12) 3_655 . ? O15 Cu1 O18 91.60(13) . . ? O1 Cu1 Cu2 84.55(8) . . ? O10 Cu1 Cu2 84.88(8) 3_655 . ? O8 Cu1 Cu2 82.94(8) 3_655 . ? O15 Cu1 Cu2 84.01(8) . . ? O18 Cu1 Cu2 174.80(10) . . ? O2 Cu2 O16 88.79(13) . . ? O2 Cu2 O7 168.15(11) . 3_655 ? O16 Cu2 O7 89.94(13) . 3_655 ? O2 Cu2 O9 89.63(13) . 3_655 ? O16 Cu2 O9 166.50(11) . 3_655 ? O7 Cu2 O9 88.87(13) 3_655 3_655 ? O2 Cu2 O17 94.96(11) . . ? O16 Cu2 O17 95.70(12) . . ? O7 Cu2 O17 96.89(12) 3_655 . ? O9 Cu2 O17 97.80(12) 3_655 . ? O2 Cu2 Cu1 83.41(8) . . ? O16 Cu2 Cu1 83.59(8) . . ? O7 Cu2 Cu1 84.75(8) 3_655 . ? O9 Cu2 Cu1 82.91(8) 3_655 . ? O17 Cu2 Cu1 178.23(9) . . ? C21 O16 Cu2 123.8(3) . . ? C25 O2 Cu2 124.0(3) . . ? C1 O10 Cu1 122.5(3) . 3_655 ? C56 O18 Cu1 117.8(3) . . ? C47 O7 Cu2 120.9(3) . 3_655 ? C25 O1 Cu1 122.1(3) . . ? C1 O9 Cu2 123.9(3) . 3_655 ? C47 O8 Cu1 124.1(3) . 3_655 ? C21 O15 Cu1 122.9(3) . . ? C54 N3 C55 114.1(3) . . ? C54 N3 C6 123.1(3) . . ? C55 N3 C6 122.8(3) . . ? C16 C14 C15 106.8(4) . . ? C16 C14 C13 109.8(4) . . ? C15 C14 C13 108.3(3) . . ? C16 C14 H14 110.6 . . ? C15 C14 H14 110.6 . . ? C13 C14 H14 110.6 . . ? O2 C25 O1 125.8(4) . . ? O2 C25 C26 117.6(4) . . ? O1 C25 C26 116.6(4) . . ? C7 C6 C5 121.5(4) . . ? C7 C6 N3 119.5(3) . . ? C5 C6 N3 118.9(4) . . ? C22 C20 C19 118.2(4) . . ? C22 C20 C21 121.5(4) . . ? C19 C20 C21 120.3(4) . . ? C16 N4 C17 112.9(4) . . ? C16 N4 C18 124.4(4) . . ? C17 N4 C18 122.2(4) . . ? C27 C26 C28 119.3(4) . . ? C27 C26 C25 120.9(4) . . ? C28 C26 C25 119.7(4) . . ? C23 C24 C18 119.5(4) . . ? C23 C24 H24 120.3 . . ? C18 C24 H24 120.3 . . ? O10 C1 O9 125.6(4) . . ? O10 C1 C2 117.1(4) . . ? O9 C1 C2 117.3(4) . . ? O16 C21 O15 125.6(4) . . ? O16 C21 C20 117.6(4) . . ? O15 C21 C20 116.8(4) . . ? C6 C7 C2 119.6(4) . . ? C6 C7 H7 120.2 . . ? C2 C7 H7 120.2 . . ? C42 N2 C43 113.0(4) . . ? C42 N2 C44 123.0(4) . . ? C43 N2 C44 123.9(4) . . ? C46 C45 C44 120.0(4) . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 120.0 . . ? O12 C54 N3 125.7(4) . . ? O12 C54 C8 127.0(4) . . ? N3 C54 C8 107.3(4) . . ? C3 C2 C7 118.3(4) . . ? C3 C2 C1 122.0(4) . . ? C7 C2 C1 119.6(4) . . ? C18 C19 C20 120.9(4) . . ? C18 C19 H19 119.6 . . ? C20 C19 H19 119.6 . . ? C11 C12 C15 108.1(3) . . ? C11 C12 C9 108.2(3) . . ? C15 C12 C9 107.8(4) . . ? C11 C12 H12 110.9 . . ? C15 C12 H12 110.9 . . ? C9 C12 H12 110.9 . . ? C14 C15 C12 110.9(4) . . ? C14 C15 C17 104.6(4) . . ? C12 C15 C17 111.5(4) . . ? C14 C15 H15 109.9 . . ? C12 C15 H15 109.9 . . ? C17 C15 H15 109.9 . . ? C28 C29 C30 120.7(4) . . ? C28 C29 N1 119.1(4) . . ? C30 C29 N1 120.2(4) . . ? C20 C22 C23 120.7(4) . . ? C20 C22 H22 119.6 . . ? C23 C22 H22 119.6 . . ? C29 C28 C26 119.9(4) . . ? C29 C28 H28 120.1 . . ? C26 C28 H28 120.1 . . ? C33 N1 C32 112.0(4) . . ? C33 N1 C29 124.3(4) . . ? C32 N1 C29 123.5(4) . . ? O13 C17 N4 125.5(4) . . ? O13 C17 C15 126.3(5) . . ? N4 C17 C15 108.0(4) . . ? O3 C33 N1 123.8(5) . . ? O3 C33 C34 126.9(5) . . ? N1 C33 C34 109.2(4) . . ? C24 C23 C22 120.2(4) . . ? C24 C23 H23 119.9 . . ? C22 C23 H23 119.9 . . ? O8 C47 O7 127.0(4) . . ? O8 C47 C46 117.3(4) . . ? O7 C47 C46 115.7(4) . . ? C48 C46 C45 120.4(4) . . ? C48 C46 C47 119.4(4) . . ? C45 C46 C47 120.1(4) . . ? C10 C13 C8 108.2(3) . . ? C10 C13 C14 108.0(3) . . ? C8 C13 C14 105.8(4) . . ? C10 C13 H13 111.5 . . ? C8 C13 H13 111.5 . . ? C14 C13 H13 111.5 . . ? O11 C55 N3 123.8(4) . . ? O11 C55 C9 127.6(4) . . ? N3 C55 C9 108.5(4) . . ? C9 C8 C54 105.1(3) . . ? C9 C8 C13 108.9(3) . . ? C54 C8 C13 111.5(4) . . ? C9 C8 H8 110.4 . . ? C54 C8 H8 110.4 . . ? C13 C8 H8 110.4 . . ? C19 C18 C24 120.5(4) . . ? C19 C18 N4 118.6(4) . . ? C24 C18 N4 120.8(4) . . ? C38 C39 C40 108.0(4) . . ? C38 C39 C34 108.3(4) . . ? C40 C39 C34 107.6(4) . . ? C38 C39 H39 110.9 . . ? C40 C39 H39 110.9 . . ? C34 C39 H39 110.9 . . ? C26 C27 C31 120.2(5) . . ? C26 C27 H27 119.9 . . ? C31 C27 H27 119.9 . . ? C33 C34 C35 104.5(4) . . ? C33 C34 C39 112.1(4) . . ? C35 C34 C39 109.0(4) . . ? C33 C34 H34 110.4 . . ? C35 C34 H34 110.4 . . ? C39 C34 H34 110.4 . . ? C4 C3 C2 121.4(4) . . ? C4 C3 H3 119.3 . . ? C2 C3 H3 119.3 . . ? C50 C44 C45 119.4(5) . . ? C50 C44 N2 119.8(4) . . ? C45 C44 N2 120.7(4) . . ? C6 C5 C4 118.0(5) . . ? C6 C5 H5 121.0 . . ? C4 C5 H5 121.0 . . ? C37 C38 C39 114.6(4) . . ? C37 C38 H38 122.7 . . ? C39 C38 H38 122.7 . . ? O14 C16 N4 123.5(5) . . ? O14 C16 C14 128.8(5) . . ? N4 C16 C14 107.7(4) . . ? C3 C4 C5 121.1(5) . . ? C3 C4 H4 119.4 . . ? C5 C4 H4 119.4 . . ? C37 C36 C41 107.9(4) . . ? C37 C36 C35 107.6(4) . . ? C41 C36 C35 106.7(4) . . ? C37 C36 H36 111.5 . . ? C41 C36 H36 111.5 . . ? C35 C36 H36 111.5 . . ? C10 C11 C12 114.8(4) . . ? C10 C11 H11 122.6 . . ? C12 C11 H11 122.6 . . ? C46 C48 C49 118.5(5) . . ? C46 C48 H48 120.7 . . ? C49 C48 H48 120.7 . . ? C43 C40 C41 103.8(4) . . ? C43 C40 C39 114.4(4) . . ? C41 C40 C39 109.4(4) . . ? C43 C40 H40 109.7 . . ? C41 C40 H40 109.7 . . ? C39 C40 H40 109.7 . . ? O5 C42 N2 123.4(5) . . ? O5 C42 C41 129.8(6) . . ? N2 C42 C41 106.8(5) . . ? C40 C41 C42 107.0(4) . . ? C40 C41 C36 110.0(4) . . ? C42 C41 C36 109.8(4) . . ? C40 C41 H41 110.0 . . ? C42 C41 H41 110.0 . . ? C36 C41 H41 110.0 . . ? O6 C43 N2 123.7(5) . . ? O6 C43 C40 126.8(5) . . ? N2 C43 C40 109.5(5) . . ? C55 C9 C8 104.7(4) . . ? C55 C9 C12 111.9(4) . . ? C8 C9 C12 109.3(3) . . ? C55 C9 H9 110.3 . . ? C8 C9 H9 110.3 . . ? C12 C9 H9 110.3 . . ? C38 C37 C36 114.7(4) . . ? C38 C37 H37 122.6 . . ? C36 C37 H37 122.6 . . ? C11 C10 C13 114.6(4) . . ? C11 C10 H10 122.7 . . ? C13 C10 H10 122.7 . . ? C49 C50 C44 119.6(5) . . ? C49 C50 H50 120.2 . . ? C44 C50 H50 120.2 . . ? O4 C32 N1 123.8(5) . . ? O4 C32 C35 127.1(5) . . ? N1 C32 C35 108.9(5) . . ? C32 C35 C34 105.3(4) . . ? C32 C35 C36 111.4(4) . . ? C34 C35 C36 109.1(4) . . ? C32 C35 H35 110.3 . . ? C34 C35 H35 110.3 . . ? C36 C35 H35 110.3 . . ? C30 C31 C27 121.0(4) . . ? C30 C31 H31 119.5 . . ? C27 C31 H31 119.5 . . ? C50 C49 C48 121.8(6) . . ? C50 C49 H49 119.1 . . ? C48 C49 H49 119.1 . . ? C31 C30 C29 118.9(4) . . ? C31 C30 H30 120.6 . . ? C29 C30 H30 120.6 . . ? C56 N5 C53 131.8(9) . . ? C56 N5 C52 114.5(8) . . ? C53 N5 C52 113.6(7) . . ? N5 C53 H53A 109.5 . . ? N5 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? N5 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? N5 C56 O18 125.2(9) . . ? N5 C56 C51 114.8(9) . . ? O18 C56 C51 120.0(7) . . ? N5 C52 H52A 109.5 . . ? N5 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? N5 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Cu1 Cu2 O2 -0.01(12) . . . . ? O10 Cu1 Cu2 O2 -90.41(13) 3_655 . . . ? O8 Cu1 Cu2 O2 179.78(13) 3_655 . . . ? O15 Cu1 Cu2 O2 88.56(13) . . . . ? O18 Cu1 Cu2 O2 121.2(10) . . . . ? O1 Cu1 Cu2 O16 -89.53(13) . . . . ? O10 Cu1 Cu2 O16 -179.92(13) 3_655 . . . ? O8 Cu1 Cu2 O16 90.27(13) 3_655 . . . ? O15 Cu1 Cu2 O16 -0.96(12) . . . . ? O18 Cu1 Cu2 O16 31.7(10) . . . . ? O1 Cu1 Cu2 O7 179.94(13) . . . 3_655 ? O10 Cu1 Cu2 O7 89.55(13) 3_655 . . 3_655 ? O8 Cu1 Cu2 O7 -0.27(12) 3_655 . . 3_655 ? O15 Cu1 Cu2 O7 -91.49(13) . . . 3_655 ? O18 Cu1 Cu2 O7 -58.8(10) . . . 3_655 ? O1 Cu1 Cu2 O9 90.43(13) . . . 3_655 ? O10 Cu1 Cu2 O9 0.04(12) 3_655 . . 3_655 ? O8 Cu1 Cu2 O9 -89.78(13) 3_655 . . 3_655 ? O15 Cu1 Cu2 O9 179.00(13) . . . 3_655 ? O18 Cu1 Cu2 O9 -148.3(10) . . . 3_655 ? O1 Cu1 Cu2 O17 -23(3) . . . . ? O10 Cu1 Cu2 O17 -113(3) 3_655 . . . ? O8 Cu1 Cu2 O17 157(3) 3_655 . . . ? O15 Cu1 Cu2 O17 65(3) . . . . ? O18 Cu1 Cu2 O17 98(3) . . . . ? O2 Cu2 O16 C21 -80.2(3) . . . . ? O7 Cu2 O16 C21 88.0(3) 3_655 . . . ? O9 Cu2 O16 C21 3.1(8) 3_655 . . . ? O17 Cu2 O16 C21 -175.1(3) . . . . ? Cu1 Cu2 O16 C21 3.3(3) . . . . ? O16 Cu2 O2 C25 81.3(3) . . . . ? O7 Cu2 O2 C25 -2.6(8) 3_655 . . . ? O9 Cu2 O2 C25 -85.3(3) 3_655 . . . ? O17 Cu2 O2 C25 176.9(3) . . . . ? Cu1 Cu2 O2 C25 -2.4(3) . . . . ? O1 Cu1 O18 C56 68.5(5) . . . . ? O10 Cu1 O18 C56 159.7(5) 3_655 . . . ? O8 Cu1 O18 C56 -110.4(5) 3_655 . . . ? O15 Cu1 O18 C56 -19.8(5) . . . . ? Cu2 Cu1 O18 C56 -52.3(12) . . . . ? O10 Cu1 O1 C25 87.2(3) 3_655 . . . ? O8 Cu1 O1 C25 1.4(8) 3_655 . . . ? O15 Cu1 O1 C25 -81.8(3) . . . . ? O18 Cu1 O1 C25 -173.1(3) . . . . ? Cu2 Cu1 O1 C25 2.4(3) . . . . ? O1 Cu1 O15 C21 83.8(3) . . . . ? O10 Cu1 O15 C21 4.4(9) 3_655 . . . ? O8 Cu1 O15 C21 -83.8(3) 3_655 . . . ? O18 Cu1 O15 C21 -178.1(3) . . . . ? Cu2 Cu1 O15 C21 -1.0(3) . . . . ? Cu2 O2 C25 O1 5.3(6) . . . . ? Cu2 O2 C25 C26 -173.7(3) . . . . ? Cu1 O1 C25 O2 -5.2(6) . . . . ? Cu1 O1 C25 C26 173.8(3) . . . . ? C54 N3 C6 C7 104.2(5) . . . . ? C55 N3 C6 C7 -74.2(5) . . . . ? C54 N3 C6 C5 -75.1(5) . . . . ? C55 N3 C6 C5 106.5(5) . . . . ? O2 C25 C26 C27 167.1(4) . . . . ? O1 C25 C26 C27 -12.0(6) . . . . ? O2 C25 C26 C28 -8.4(6) . . . . ? O1 C25 C26 C28 172.5(4) . . . . ? Cu1 O10 C1 O9 -3.9(6) 3_655 . . . ? Cu1 O10 C1 C2 174.8(3) 3_655 . . . ? Cu2 O9 C1 O10 3.9(6) 3_655 . . . ? Cu2 O9 C1 C2 -174.8(3) 3_655 . . . ? Cu2 O16 C21 O15 -5.3(6) . . . . ? Cu2 O16 C21 C20 175.1(3) . . . . ? Cu1 O15 C21 O16 3.9(6) . . . . ? Cu1 O15 C21 C20 -176.5(3) . . . . ? C22 C20 C21 O16 -173.9(4) . . . . ? C19 C20 C21 O16 6.2(6) . . . . ? C22 C20 C21 O15 6.4(6) . . . . ? C19 C20 C21 O15 -173.4(4) . . . . ? C5 C6 C7 C2 -0.8(7) . . . . ? N3 C6 C7 C2 180.0(4) . . . . ? C55 N3 C54 O12 175.0(4) . . . . ? C6 N3 C54 O12 -3.5(6) . . . . ? C55 N3 C54 C8 -5.3(5) . . . . ? C6 N3 C54 C8 176.2(3) . . . . ? C6 C7 C2 C3 1.1(6) . . . . ? C6 C7 C2 C1 179.1(4) . . . . ? O10 C1 C2 C3 -6.2(6) . . . . ? O9 C1 C2 C3 172.6(4) . . . . ? O10 C1 C2 C7 175.9(4) . . . . ? O9 C1 C2 C7 -5.3(6) . . . . ? C22 C20 C19 C18 -0.2(7) . . . . ? C21 C20 C19 C18 179.7(4) . . . . ? C16 C14 C15 C12 -120.7(4) . . . . ? C13 C14 C15 C12 -2.6(5) . . . . ? C16 C14 C15 C17 -0.5(5) . . . . ? C13 C14 C15 C17 117.7(4) . . . . ? C11 C12 C15 C14 56.5(5) . . . . ? C9 C12 C15 C14 -60.2(4) . . . . ? C11 C12 C15 C17 -59.5(5) . . . . ? C9 C12 C15 C17 -176.3(4) . . . . ? C19 C20 C22 C23 -0.1(7) . . . . ? C21 C20 C22 C23 -179.9(4) . . . . ? C30 C29 C28 C26 -2.3(7) . . . . ? N1 C29 C28 C26 178.9(4) . . . . ? C27 C26 C28 C29 2.3(7) . . . . ? C25 C26 C28 C29 177.9(4) . . . . ? C28 C29 N1 C33 102.9(5) . . . . ? C30 C29 N1 C33 -75.9(6) . . . . ? C28 C29 N1 C32 -70.9(6) . . . . ? C30 C29 N1 C32 110.4(5) . . . . ? C16 N4 C17 O13 176.0(5) . . . . ? C18 N4 C17 O13 3.6(7) . . . . ? C16 N4 C17 C15 -0.8(5) . . . . ? C18 N4 C17 C15 -173.2(4) . . . . ? C14 C15 C17 O13 -176.1(5) . . . . ? C12 C15 C17 O13 -56.1(6) . . . . ? C14 C15 C17 N4 0.8(5) . . . . ? C12 C15 C17 N4 120.7(4) . . . . ? C32 N1 C33 O3 176.5(4) . . . . ? C29 N1 C33 O3 2.2(7) . . . . ? C32 N1 C33 C34 0.6(5) . . . . ? C29 N1 C33 C34 -173.8(4) . . . . ? C18 C24 C23 C22 0.6(8) . . . . ? C20 C22 C23 C24 -0.1(8) . . . . ? Cu1 O8 C47 O7 6.7(7) 3_655 . . . ? Cu1 O8 C47 C46 -172.7(3) 3_655 . . . ? Cu2 O7 C47 O8 -6.2(6) 3_655 . . . ? Cu2 O7 C47 C46 173.3(3) 3_655 . . . ? C44 C45 C46 C48 -1.5(8) . . . . ? C44 C45 C46 C47 -179.5(4) . . . . ? O8 C47 C46 C48 5.7(7) . . . . ? O7 C47 C46 C48 -173.9(5) . . . . ? O8 C47 C46 C45 -176.3(4) . . . . ? O7 C47 C46 C45 4.2(6) . . . . ? C16 C14 C13 C10 64.0(5) . . . . ? C15 C14 C13 C10 -52.2(5) . . . . ? C16 C14 C13 C8 179.8(3) . . . . ? C15 C14 C13 C8 63.5(4) . . . . ? C54 N3 C55 O11 -171.0(4) . . . . ? C6 N3 C55 O11 7.5(7) . . . . ? C54 N3 C55 C9 5.0(5) . . . . ? C6 N3 C55 C9 -176.5(3) . . . . ? O12 C54 C8 C9 -176.9(4) . . . . ? N3 C54 C8 C9 3.4(4) . . . . ? O12 C54 C8 C13 -59.0(6) . . . . ? N3 C54 C8 C13 121.3(4) . . . . ? C10 C13 C8 C9 54.5(5) . . . . ? C14 C13 C8 C9 -61.1(4) . . . . ? C10 C13 C8 C54 -61.1(5) . . . . ? C14 C13 C8 C54 -176.7(3) . . . . ? C20 C19 C18 C24 0.7(7) . . . . ? C20 C19 C18 N4 -178.0(4) . . . . ? C23 C24 C18 C19 -0.9(8) . . . . ? C23 C24 C18 N4 177.8(4) . . . . ? C16 N4 C18 C19 -102.4(5) . . . . ? C17 N4 C18 C19 69.1(5) . . . . ? C16 N4 C18 C24 78.9(6) . . . . ? C17 N4 C18 C24 -109.6(5) . . . . ? C28 C26 C27 C31 0.0(8) . . . . ? C25 C26 C27 C31 -175.6(5) . . . . ? O3 C33 C34 C35 -178.2(5) . . . . ? N1 C33 C34 C35 -2.4(5) . . . . ? O3 C33 C34 C39 -60.2(6) . . . . ? N1 C33 C34 C39 115.6(4) . . . . ? C38 C39 C34 C33 -62.8(5) . . . . ? C40 C39 C34 C33 -179.3(4) . . . . ? C38 C39 C34 C35 52.4(5) . . . . ? C40 C39 C34 C35 -64.1(4) . . . . ? C7 C2 C3 C4 0.3(8) . . . . ? C1 C2 C3 C4 -177.6(5) . . . . ? C46 C45 C44 C50 1.3(8) . . . . ? C46 C45 C44 N2 178.2(4) . . . . ? C42 N2 C44 C50 -103.8(7) . . . . ? C43 N2 C44 C50 75.8(7) . . . . ? C42 N2 C44 C45 79.3(6) . . . . ? C43 N2 C44 C45 -101.1(6) . . . . ? C7 C6 C5 C4 -1.0(8) . . . . ? N3 C6 C5 C4 178.3(5) . . . . ? C40 C39 C38 C37 57.5(6) . . . . ? C34 C39 C38 C37 -58.8(6) . . . . ? C17 N4 C16 O14 -179.0(5) . . . . ? C18 N4 C16 O14 -6.8(8) . . . . ? C17 N4 C16 C14 0.5(5) . . . . ? C18 N4 C16 C14 172.7(4) . . . . ? C15 C14 C16 O14 179.5(6) . . . . ? C13 C14 C16 O14 62.3(7) . . . . ? C15 C14 C16 N4 0.0(5) . . . . ? C13 C14 C16 N4 -117.2(4) . . . . ? C2 C3 C4 C5 -2.1(10) . . . . ? C6 C5 C4 C3 2.4(9) . . . . ? C15 C12 C11 C10 -58.0(5) . . . . ? C9 C12 C11 C10 58.5(5) . . . . ? C45 C46 C48 C49 -1.8(10) . . . . ? C47 C46 C48 C49 176.3(6) . . . . ? C38 C39 C40 C43 60.3(5) . . . . ? C34 C39 C40 C43 177.0(4) . . . . ? C38 C39 C40 C41 -55.6(5) . . . . ? C34 C39 C40 C41 61.1(4) . . . . ? C43 N2 C42 O5 176.7(6) . . . . ? C44 N2 C42 O5 -3.6(8) . . . . ? C43 N2 C42 C41 0.1(6) . . . . ? C44 N2 C42 C41 179.7(4) . . . . ? C43 C40 C41 C42 -1.2(5) . . . . ? C39 C40 C41 C42 121.3(4) . . . . ? C43 C40 C41 C36 -120.3(4) . . . . ? C39 C40 C41 C36 2.2(5) . . . . ? O5 C42 C41 C40 -175.6(6) . . . . ? N2 C42 C41 C40 0.8(5) . . . . ? O5 C42 C41 C36 -56.4(8) . . . . ? N2 C42 C41 C36 120.0(5) . . . . ? C37 C36 C41 C40 53.2(5) . . . . ? C35 C36 C41 C40 -62.3(5) . . . . ? C37 C36 C41 C42 -64.3(5) . . . . ? C35 C36 C41 C42 -179.7(4) . . . . ? C42 N2 C43 O6 -178.6(5) . . . . ? C44 N2 C43 O6 1.8(8) . . . . ? C42 N2 C43 C40 -0.9(6) . . . . ? C44 N2 C43 C40 179.5(4) . . . . ? C41 C40 C43 O6 178.9(6) . . . . ? C39 C40 C43 O6 59.7(7) . . . . ? C41 C40 C43 N2 1.3(5) . . . . ? C39 C40 C43 N2 -117.8(4) . . . . ? O11 C55 C9 C8 173.4(5) . . . . ? N3 C55 C9 C8 -2.4(5) . . . . ? O11 C55 C9 C12 55.1(6) . . . . ? N3 C55 C9 C12 -120.7(4) . . . . ? C54 C8 C9 C55 -0.6(4) . . . . ? C13 C8 C9 C55 -120.2(4) . . . . ? C54 C8 C9 C12 119.5(4) . . . . ? C13 C8 C9 C12 -0.1(5) . . . . ? C11 C12 C9 C55 60.9(5) . . . . ? C15 C12 C9 C55 177.5(3) . . . . ? C11 C12 C9 C8 -54.7(5) . . . . ? C15 C12 C9 C8 62.0(4) . . . . ? C39 C38 C37 C36 1.3(6) . . . . ? C41 C36 C37 C38 -57.3(6) . . . . ? C35 C36 C37 C38 57.5(6) . . . . ? C12 C11 C10 C13 -0.7(5) . . . . ? C8 C13 C10 C11 -57.4(5) . . . . ? C14 C13 C10 C11 56.7(5) . . . . ? C45 C44 C50 C49 2.2(11) . . . . ? N2 C44 C50 C49 -174.8(6) . . . . ? C33 N1 C32 O4 -174.5(5) . . . . ? C29 N1 C32 O4 -0.1(7) . . . . ? C33 N1 C32 C35 1.6(5) . . . . ? C29 N1 C32 C35 176.0(4) . . . . ? O4 C32 C35 C34 173.0(5) . . . . ? N1 C32 C35 C34 -2.9(5) . . . . ? O4 C32 C35 C36 54.8(7) . . . . ? N1 C32 C35 C36 -121.1(4) . . . . ? C33 C34 C35 C32 3.1(5) . . . . ? C39 C34 C35 C32 -116.8(4) . . . . ? C33 C34 C35 C36 122.8(4) . . . . ? C39 C34 C35 C36 2.8(5) . . . . ? C37 C36 C35 C32 58.7(5) . . . . ? C41 C36 C35 C32 174.4(4) . . . . ? C37 C36 C35 C34 -57.1(5) . . . . ? C41 C36 C35 C34 58.5(5) . . . . ? C26 C27 C31 C30 -2.4(9) . . . . ? C44 C50 C49 C48 -5.6(13) . . . . ? C46 C48 C49 C50 5.3(13) . . . . ? C27 C31 C30 C29 2.4(9) . . . . ? C28 C29 C30 C31 -0.1(8) . . . . ? N1 C29 C30 C31 178.7(5) . . . . ? C53 N5 C56 O18 177.4(6) . . . . ? C52 N5 C56 O18 -6.6(10) . . . . ? C53 N5 C56 C51 -0.9(12) . . . . ? C52 N5 C56 C51 175.1(6) . . . . ? Cu1 O18 C56 N5 105.2(7) . . . . ? Cu1 O18 C56 C51 -76.5(6) . . . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.452 0.023 0.070 4344.0 -38.3 _platon_squeeze_details ; ; _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.607 _refine_diff_density_min -0.481 _refine_diff_density_rms 0.079