# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2009 data_global _journal_name_full 'New J.Chem.' _journal_coden_Cambridge 0440 _publ_section_title ; Isostructural Cage Complexes of Copper with Zinc and Cadmium for Single Source Deposition of Composite Materials ; _publ_contact_author_name 'Muhammad Shahid' _publ_contact_author_email 'shahid chme@yahoo.com' loop_ _publ_author_name M.Mazhar M.Shahid M.Hamid M.Zeller P.OBrien M.Malik J.Raftery ; A.Hunter ; # Attachment '- Revised cif file_Complex (1).cif' data_06mz410m _database_code_depnum_ccdc_archive 'CCDC 648033' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H58 Cd2 Cu4 N4 O17, H2 O' _chemical_formula_sum 'C28 H60 Cd2 Cu4 N4 O18' _chemical_formula_weight 1219.76 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' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 21.449(3) _cell_length_b 13.6325(16) _cell_length_c 15.8019(18) _cell_angle_alpha 90.00 _cell_angle_beta 108.779(2) _cell_angle_gamma 90.00 _cell_volume 4374.6(9) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6426 _cell_measurement_theta_min 2.44 _cell_measurement_theta_max 30.46 _exptl_crystal_description block _exptl_crystal_colour blue _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.852 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2448 _exptl_absorpt_coefficient_mu 2.935 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.384 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_process_details 'SADABS in SAINT+ (Bruker, 2003)' _exptl_special_details ; One of the dmae ligands was found to be disordered by a pseudo-mirror operation over two positions with an occupancy ratio of 0.68(1) to 0.32(1). Chemically equivalent bonds in disordered sections were each restrained to be the same within a standard deviation of 0.02 Angstrom and equivalent atoms were constrained to have identical ADPs. The water hydrogen atoms were set geometrically so that they fit with the expected hydrogen bonding pattern. All other hydrogen atoms were placed in calculated positions and were refined with an isotropic displacement parameter 1.5 (methyl) or 1.2 times (all others) that of the adjacent carbon atom. ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker AXS SMART APEX CCD diffractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 16902 _diffrn_reflns_av_R_equivalents 0.0335 _diffrn_reflns_av_sigmaI/netI 0.0341 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 28.28 _reflns_number_total 5376 _reflns_number_gt 3828 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART 5.630 (Bruker, 1997-2002)' _computing_cell_refinement 'SAINT+ 6.45 (Bruker, 2003)' _computing_data_reduction 'SAINT+ 6.45' _computing_structure_solution 'SHELXTL 6.14 (Bruker, 2000-2003)' _computing_structure_refinement 'SHELXTL 6.14' _computing_molecular_graphics 'SHELXTL 6.14' _computing_publication_material 'SHELXTL 6.14' _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^)+(0.0431P)^2^+117.1744P] 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 5376 _refine_ls_number_parameters 279 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.1028 _refine_ls_R_factor_gt 0.0627 _refine_ls_wR_factor_ref 0.1803 _refine_ls_wR_factor_gt 0.1381 _refine_ls_goodness_of_fit_ref 1.214 _refine_ls_restrained_S_all 1.215 _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 C1 C 0.4458(4) 0.9513(6) 0.3722(6) 0.0366(17) Uani 1 1 d . A . H1A H 0.4022 0.9766 0.3354 0.044 Uiso 1 1 calc R . . H1B H 0.4756 1.0081 0.3926 0.044 Uiso 1 1 calc R . . C2 C 0.4387(5) 0.8989(7) 0.4517(6) 0.0436(19) Uani 1 1 d . . . H2A H 0.4101 0.9370 0.4779 0.052 Uiso 1 1 calc R . . H2B H 0.4824 0.8909 0.4979 0.052 Uiso 1 1 calc R . . C3 C 0.3384(5) 0.8089(10) 0.3762(7) 0.063(3) Uani 1 1 d . . . H3A H 0.3179 0.8390 0.4169 0.095 Uiso 1 1 calc R . . H3B H 0.3194 0.7437 0.3585 0.095 Uiso 1 1 calc R . . H3C H 0.3305 0.8501 0.3229 0.095 Uiso 1 1 calc R . . C4 C 0.4211(6) 0.7426(9) 0.5034(7) 0.057(3) Uani 1 1 d . . . H4A H 0.3996 0.7744 0.5423 0.086 Uiso 1 1 calc R . . H4B H 0.4686 0.7389 0.5343 0.086 Uiso 1 1 calc R . . H4C H 0.4033 0.6762 0.4887 0.086 Uiso 1 1 calc R . . C5 C 0.3007(4) 0.7396(9) 0.1621(7) 0.027(2) Uani 0.680(11) 1 d PD A 1 H5A H 0.2767 0.8022 0.1442 0.032 Uiso 0.680(11) 1 calc PR A 1 H5B H 0.2868 0.7085 0.2097 0.032 Uiso 0.680(11) 1 calc PR A 1 C6 C 0.2897(5) 0.6696(8) 0.0803(7) 0.033(2) Uani 0.680(11) 1 d PD A 1 H6A H 0.2436 0.6459 0.0606 0.039 Uiso 0.680(11) 1 calc PR A 1 H6B H 0.2967 0.7065 0.0302 0.039 Uiso 0.680(11) 1 calc PR A 1 C7 C 0.3159(8) 0.5157(12) 0.1612(10) 0.057(4) Uani 0.680(11) 1 d PD A 1 H7A H 0.2709 0.4928 0.1309 0.086 Uiso 0.680(11) 1 calc PR A 1 H7B H 0.3176 0.5499 0.2164 0.086 Uiso 0.680(11) 1 calc PR A 1 H7C H 0.3459 0.4593 0.1756 0.086 Uiso 0.680(11) 1 calc PR A 1 C8 C 0.3316(7) 0.5326(11) 0.0182(9) 0.050(3) Uani 0.680(11) 1 d PD A 1 H8A H 0.3568 0.4712 0.0313 0.074 Uiso 0.680(11) 1 calc PR A 1 H8B H 0.3500 0.5753 -0.0177 0.074 Uiso 0.680(11) 1 calc PR A 1 H8C H 0.2855 0.5181 -0.0150 0.074 Uiso 0.680(11) 1 calc PR A 1 C5B C 0.3056(9) 0.7476(17) 0.1315(16) 0.027(2) Uani 0.320(11) 1 d PD A 2 H5B1 H 0.3030 0.7687 0.0705 0.032 Uiso 0.320(11) 1 calc PR A 2 H5B2 H 0.2759 0.7893 0.1527 0.032 Uiso 0.320(11) 1 calc PR A 2 C6B C 0.2863(9) 0.6377(14) 0.1318(14) 0.033(2) Uani 0.320(11) 1 d PD A 2 H6B1 H 0.2877 0.6170 0.1925 0.039 Uiso 0.320(11) 1 calc PR A 2 H6B2 H 0.2414 0.6264 0.0900 0.039 Uiso 0.320(11) 1 calc PR A 2 C7B C 0.3202(15) 0.581(2) 0.0063(11) 0.057(4) Uani 0.320(11) 1 d PD A 2 H7B1 H 0.2841 0.5347 -0.0198 0.086 Uiso 0.320(11) 1 calc PR A 2 H7B2 H 0.3591 0.5605 -0.0089 0.086 Uiso 0.320(11) 1 calc PR A 2 H7B3 H 0.3068 0.6468 -0.0176 0.086 Uiso 0.320(11) 1 calc PR A 2 C8B C 0.3378(14) 0.4790(12) 0.1345(18) 0.050(3) Uani 0.320(11) 1 d PD A 2 H8B1 H 0.3039 0.4405 0.0907 0.074 Uiso 0.320(11) 1 calc PR A 2 H8B2 H 0.3296 0.4779 0.1921 0.074 Uiso 0.320(11) 1 calc PR A 2 H8B3 H 0.3812 0.4508 0.1418 0.074 Uiso 0.320(11) 1 calc PR A 2 C9 C 0.4012(3) 0.8034(6) -0.0104(5) 0.0326(16) Uani 1 1 d . A . C10 C 0.3797(4) 0.7913(6) -0.1113(5) 0.0383(18) Uani 1 1 d . . . H10A H 0.4187 0.7853 -0.1305 0.057 Uiso 1 1 calc R . . H10B H 0.3540 0.8487 -0.1400 0.057 Uiso 1 1 calc R . . H10C H 0.3526 0.7322 -0.1286 0.057 Uiso 1 1 calc R . . C11 C 0.3478(4) 1.0607(6) 0.1596(5) 0.0373(17) Uani 1 1 d . A . C12 C 0.3079(5) 1.1549(7) 0.1491(6) 0.051(2) Uani 1 1 d . . . H12A H 0.3376 1.2103 0.1718 0.076 Uiso 1 1 calc R . . H12B H 0.2770 1.1495 0.1831 0.076 Uiso 1 1 calc R . . H12C H 0.2833 1.1654 0.0858 0.076 Uiso 1 1 calc R . . C13 C 0.4705(4) 0.5395(6) 0.3606(5) 0.0359(17) Uani 1 1 d . A . C14 C 0.4427(4) 0.4421(6) 0.3733(6) 0.045(2) Uani 1 1 d . . . H14A H 0.4578 0.4252 0.4370 0.068 Uiso 1 1 calc R . . H14B H 0.4576 0.3920 0.3398 0.068 Uiso 1 1 calc R . . H14C H 0.3945 0.4455 0.3516 0.068 Uiso 1 1 calc R . . Cd1 Cd 0.41938(2) 0.89669(4) 0.16724(3) 0.02921(16) Uani 1 1 d . . . Cu1 Cu 0.42296(4) 0.65043(7) 0.16587(6) 0.0291(2) Uani 1 1 d . . . Cu2 Cu 0.45595(4) 0.75095(7) 0.33670(6) 0.0297(2) Uani 1 1 d . . . N1 N 0.4085(3) 0.7998(5) 0.4207(5) 0.0370(15) Uani 1 1 d . . . N2 N 0.3358(3) 0.5823(5) 0.1027(4) 0.0352(14) Uani 1 1 d D . . O1 O 0.5000 0.7133(5) 0.2500 0.0269(14) Uani 1 2 d S . . O2 O 0.4710(3) 0.8897(4) 0.3192(3) 0.0302(11) Uani 1 1 d . . . O3 O 0.3721(2) 0.7547(4) 0.1911(3) 0.0322(11) Uani 1 1 d D . . O4 O 0.4350(3) 0.7356(4) 0.0370(4) 0.0347(12) Uani 1 1 d . . . O5 O 0.3851(3) 0.8828(4) 0.0186(3) 0.0352(12) Uani 1 1 d . . . O6 O 0.4056(3) 1.0683(5) 0.1567(4) 0.0439(14) Uani 1 1 d . . . O7 O 0.3212(3) 0.9824(5) 0.1681(4) 0.0443(14) Uani 1 1 d . . . O8 O 0.4344(3) 0.6131(4) 0.3520(4) 0.0356(12) Uani 1 1 d . . . O9 O 0.5294(3) 0.5394(4) 0.3603(4) 0.0396(13) Uani 1 1 d . . . O10 O 0.5000 1.2077(10) 0.2500 0.081(4) Uani 1 2 d SD A . H10D H 0.468(5) 1.180(4) 0.212(8) 0.122 Uiso 1 1 d 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 0.032(4) 0.036(4) 0.040(4) -0.008(3) 0.010(3) -0.002(3) C2 0.043(5) 0.043(5) 0.042(5) -0.006(4) 0.010(4) -0.001(4) C3 0.033(5) 0.107(10) 0.050(6) -0.008(6) 0.015(4) 0.000(5) C4 0.060(6) 0.074(7) 0.041(5) 0.004(5) 0.020(5) 0.007(5) C5 0.008(3) 0.045(5) 0.025(6) 0.016(5) 0.001(4) -0.009(3) C6 0.024(4) 0.036(5) 0.029(5) -0.001(4) -0.005(4) -0.003(4) C7 0.050(8) 0.058(9) 0.048(7) 0.025(7) -0.006(6) -0.014(7) C8 0.037(6) 0.047(7) 0.047(7) -0.011(6) -0.010(5) -0.012(6) C5B 0.008(3) 0.045(5) 0.025(6) 0.016(5) 0.001(4) -0.009(3) C6B 0.024(4) 0.036(5) 0.029(5) -0.001(4) -0.005(4) -0.003(4) C7B 0.050(8) 0.058(9) 0.048(7) 0.025(7) -0.006(6) -0.014(7) C8B 0.037(6) 0.047(7) 0.047(7) -0.011(6) -0.010(5) -0.012(6) C9 0.023(3) 0.041(4) 0.028(3) -0.008(3) 0.000(3) 0.005(3) C10 0.044(4) 0.038(4) 0.025(4) -0.004(3) 0.000(3) 0.007(3) C11 0.041(4) 0.042(4) 0.025(3) -0.001(3) 0.006(3) 0.008(4) C12 0.058(6) 0.053(6) 0.039(5) -0.001(4) 0.013(4) 0.020(5) C13 0.031(4) 0.042(4) 0.030(4) 0.011(3) 0.004(3) 0.004(3) C14 0.041(5) 0.036(4) 0.048(5) 0.008(4) 0.000(4) -0.010(4) Cd1 0.0263(3) 0.0306(3) 0.0255(3) -0.00032(19) 0.00094(19) 0.00118(19) Cu1 0.0265(4) 0.0274(4) 0.0251(4) -0.0017(3) -0.0031(3) 0.0008(3) Cu2 0.0275(4) 0.0323(5) 0.0254(4) 0.0001(3) 0.0030(3) -0.0025(3) N1 0.036(3) 0.038(4) 0.041(4) 0.001(3) 0.018(3) -0.002(3) N2 0.031(3) 0.036(3) 0.027(3) -0.001(3) -0.006(2) -0.001(3) O1 0.021(3) 0.028(3) 0.026(3) 0.000 0.000(3) 0.000 O2 0.032(3) 0.027(3) 0.026(2) 0.001(2) 0.002(2) 0.002(2) O3 0.021(2) 0.037(3) 0.029(3) -0.003(2) -0.0049(19) 0.000(2) O4 0.029(3) 0.038(3) 0.029(3) 0.003(2) -0.001(2) 0.002(2) O5 0.037(3) 0.034(3) 0.027(3) -0.006(2) 0.000(2) -0.002(2) O6 0.044(3) 0.046(3) 0.040(3) 0.001(3) 0.012(3) 0.010(3) O7 0.040(3) 0.050(4) 0.039(3) 0.000(3) 0.009(3) 0.008(3) O8 0.037(3) 0.033(3) 0.033(3) 0.003(2) 0.006(2) -0.009(2) O9 0.032(3) 0.032(3) 0.045(3) 0.004(2) -0.002(2) -0.002(2) O10 0.050(7) 0.083(9) 0.082(9) 0.000 -0.019(6) 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 C1 O2 1.411(9) . ? C1 C2 1.495(12) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 N1 1.511(11) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 N1 1.445(11) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 N1 1.471(12) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 O3 1.464(9) . ? C5 C6 1.563(14) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 N2 1.514(12) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 N2 1.455(12) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 N2 1.474(12) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C5B O3 1.436(16) . ? C5B C6B 1.555(19) . ? C5B H5B1 0.9900 . ? C5B H5B2 0.9900 . ? C6B N2 1.491(17) . ? C6B H6B1 0.9900 . ? C6B H6B2 0.9900 . ? C7B N2 1.451(15) . ? C7B H7B1 0.9800 . ? C7B H7B2 0.9800 . ? C7B H7B3 0.9800 . ? C8B N2 1.492(15) . ? C8B H8B1 0.9800 . ? C8B H8B2 0.9800 . ? C8B H8B3 0.9800 . ? C9 O4 1.262(9) . ? C9 O5 1.265(9) . ? C9 C10 1.520(10) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 O7 1.239(11) . ? C11 O6 1.259(10) . ? C11 C12 1.522(12) . ? C11 Cd1 2.693(8) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 O8 1.247(10) . ? C13 O9 1.265(10) . ? C13 C14 1.496(11) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? Cd1 O5 2.232(5) . ? Cd1 O3 2.272(6) . ? Cd1 O2 2.293(5) 2_655 ? Cd1 O2 2.299(5) . ? Cd1 O6 2.357(6) . ? Cd1 O7 2.412(6) . ? Cd1 Cu2 3.2220(11) . ? Cu1 O3 1.910(5) . ? Cu1 O9 1.943(6) 2_655 ? Cu1 O1 1.954(3) . ? Cu1 N2 2.038(6) . ? Cu1 O4 2.429(6) . ? Cu1 Cu2 2.9045(13) . ? Cu1 Cu2 2.9484(13) 2_655 ? Cu2 O2 1.954(5) . ? Cu2 O1 1.966(2) . ? Cu2 O8 1.969(5) . ? Cu2 N1 2.027(7) . ? Cu2 O3 2.423(5) . ? Cu2 Cu1 2.9485(13) 2_655 ? O1 Cu1 1.954(3) 2_655 ? O1 Cu2 1.966(2) 2_655 ? O2 Cd1 2.293(5) 2_655 ? O9 Cu1 1.943(6) 2_655 ? O10 H10D 0.84(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 C1 C2 112.2(7) . . ? O2 C1 H1A 109.2 . . ? C2 C1 H1A 109.2 . . ? O2 C1 H1B 109.2 . . ? C2 C1 H1B 109.2 . . ? H1A C1 H1B 107.9 . . ? C1 C2 N1 107.6(7) . . ? C1 C2 H2A 110.2 . . ? N1 C2 H2A 110.2 . . ? C1 C2 H2B 110.2 . . ? N1 C2 H2B 110.2 . . ? H2A C2 H2B 108.5 . . ? N1 C3 H3A 109.5 . . ? N1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? N1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N1 C4 H4A 109.5 . . ? N1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? O3 C5 C6 102.1(8) . . ? O3 C5 H5A 111.3 . . ? C6 C5 H5A 111.3 . . ? O3 C5 H5B 111.3 . . ? C6 C5 H5B 111.3 . . ? H5A C5 H5B 109.2 . . ? N2 C6 C5 111.9(8) . . ? N2 C6 H6A 109.2 . . ? C5 C6 H6A 109.2 . . ? N2 C6 H6B 109.2 . . ? C5 C6 H6B 109.2 . . ? H6A C6 H6B 107.9 . . ? N2 C7 H7A 109.5 . . ? N2 C7 H7B 109.5 . . ? N2 C7 H7C 109.5 . . ? N2 C8 H8A 109.5 . . ? N2 C8 H8B 109.5 . . ? N2 C8 H8C 109.5 . . ? O3 C5B C6B 105.8(15) . . ? O3 C5B H5B1 110.6 . . ? C6B C5B H5B1 110.6 . . ? O3 C5B H5B2 110.6 . . ? C6B C5B H5B2 110.6 . . ? H5B1 C5B H5B2 108.7 . . ? N2 C6B C5B 105.7(17) . . ? N2 C6B H6B1 110.6 . . ? C5B C6B H6B1 110.6 . . ? N2 C6B H6B2 110.6 . . ? C5B C6B H6B2 110.6 . . ? H6B1 C6B H6B2 108.7 . . ? N2 C7B H7B1 109.5 . . ? N2 C7B H7B2 109.5 . . ? H7B1 C7B H7B2 109.5 . . ? N2 C7B H7B3 109.5 . . ? H7B1 C7B H7B3 109.5 . . ? H7B2 C7B H7B3 109.5 . . ? N2 C8B H8B1 109.5 . . ? N2 C8B H8B2 109.5 . . ? H8B1 C8B H8B2 109.5 . . ? N2 C8B H8B3 109.5 . . ? H8B1 C8B H8B3 109.5 . . ? H8B2 C8B H8B3 109.5 . . ? O4 C9 O5 125.7(7) . . ? O4 C9 C10 117.8(7) . . ? O5 C9 C10 116.5(7) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? O7 C11 O6 124.6(8) . . ? O7 C11 C12 118.4(8) . . ? O6 C11 C12 116.9(8) . . ? O7 C11 Cd1 63.6(4) . . ? O6 C11 Cd1 61.1(4) . . ? C12 C11 Cd1 176.1(6) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O8 C13 O9 125.9(8) . . ? O8 C13 C14 117.9(7) . . ? O9 C13 C14 116.2(8) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? O5 Cd1 O3 95.1(2) . . ? O5 Cd1 O2 94.3(2) . 2_655 ? O3 Cd1 O2 116.62(18) . 2_655 ? O5 Cd1 O2 168.5(2) . . ? O3 Cd1 O2 83.25(18) . . ? O2 Cd1 O2 76.5(2) 2_655 . ? O5 Cd1 O6 91.1(2) . . ? O3 Cd1 O6 143.6(2) . . ? O2 Cd1 O6 98.6(2) 2_655 . ? O2 Cd1 O6 97.0(2) . . ? O5 Cd1 O7 93.2(2) . . ? O3 Cd1 O7 88.5(2) . . ? O2 Cd1 O7 152.9(2) 2_655 . ? O2 Cd1 O7 98.2(2) . . ? O6 Cd1 O7 55.2(2) . . ? O5 Cd1 C11 91.9(2) . . ? O3 Cd1 C11 115.9(2) . . ? O2 Cd1 C11 126.2(2) 2_655 . ? O2 Cd1 C11 99.0(2) . . ? O6 Cd1 C11 27.9(2) . . ? O7 Cd1 C11 27.4(2) . . ? O5 Cd1 Cu2 137.04(14) . . ? O3 Cd1 Cu2 48.64(12) . . ? O2 Cd1 Cu2 85.91(13) 2_655 . ? O2 Cd1 Cu2 36.89(13) . . ? O6 Cd1 Cu2 131.46(15) . . ? O7 Cd1 Cu2 105.85(15) . . ? C11 Cd1 Cu2 122.14(17) . . ? O3 Cu1 O9 176.8(2) . 2_655 ? O3 Cu1 O1 86.9(2) . . ? O9 Cu1 O1 95.7(2) 2_655 . ? O3 Cu1 N2 86.9(2) . . ? O9 Cu1 N2 90.2(3) 2_655 . ? O1 Cu1 N2 167.10(19) . . ? O3 Cu1 O4 92.3(2) . . ? O9 Cu1 O4 89.4(2) 2_655 . ? O1 Cu1 O4 93.77(17) . . ? N2 Cu1 O4 97.8(2) . . ? O3 Cu1 Cu2 55.93(15) . . ? O9 Cu1 Cu2 125.27(17) 2_655 . ? O1 Cu1 Cu2 42.36(5) . . ? N2 Cu1 Cu2 125.52(19) . . ? O4 Cu1 Cu2 119.58(14) . . ? O3 Cu1 Cu2 102.82(17) . 2_655 ? O9 Cu1 Cu2 80.39(18) 2_655 2_655 ? O1 Cu1 Cu2 41.39(5) . 2_655 ? N2 Cu1 Cu2 151.44(18) . 2_655 ? O4 Cu1 Cu2 55.55(13) . 2_655 ? Cu2 Cu1 Cu2 80.87(4) . 2_655 ? O2 Cu2 O1 90.9(3) . . ? O2 Cu2 O8 176.1(2) . . ? O1 Cu2 O8 91.2(3) . . ? O2 Cu2 N1 85.1(3) . . ? O1 Cu2 N1 175.5(3) . . ? O8 Cu2 N1 92.7(3) . . ? O2 Cu2 O3 87.2(2) . . ? O1 Cu2 O3 73.74(13) . . ? O8 Cu2 O3 90.3(2) . . ? N1 Cu2 O3 103.8(2) . . ? O2 Cu2 Cu1 109.08(16) . . ? O1 Cu2 Cu1 42.03(9) . . ? O8 Cu2 Cu1 70.55(17) . . ? N1 Cu2 Cu1 137.7(2) . . ? O3 Cu2 Cu1 40.78(13) . . ? O2 Cu2 Cu1 105.16(16) . 2_655 ? O1 Cu2 Cu1 41.07(9) . 2_655 ? O8 Cu2 Cu1 78.50(18) . 2_655 ? N1 Cu2 Cu1 142.4(2) . 2_655 ? O3 Cu2 Cu1 112.63(13) . 2_655 ? Cu1 Cu2 Cu1 73.74(4) . 2_655 ? O2 Cu2 Cd1 44.94(15) . . ? O1 Cu2 Cd1 67.97(16) . . ? O8 Cu2 Cd1 133.36(16) . . ? N1 Cu2 Cd1 107.6(2) . . ? O3 Cu2 Cd1 44.75(13) . . ? Cu1 Cu2 Cd1 66.24(3) . . ? Cu1 Cu2 Cd1 104.78(3) 2_655 . ? C3 N1 C4 110.0(8) . . ? C3 N1 C2 110.6(8) . . ? C4 N1 C2 104.4(7) . . ? C3 N1 Cu2 111.9(6) . . ? C4 N1 Cu2 114.8(6) . . ? C2 N1 Cu2 104.7(5) . . ? C7 N2 C8 110.1(11) . . ? C7B N2 C6B 112.6(12) . . ? C7B N2 C8B 108.3(15) . . ? C6B N2 C8B 108.6(12) . . ? C7 N2 C6 109.6(9) . . ? C8 N2 C6 107.8(7) . . ? C7B N2 Cu1 112.7(13) . . ? C7 N2 Cu1 112.6(7) . . ? C8 N2 Cu1 115.6(7) . . ? C6B N2 Cu1 104.5(8) . . ? C8B N2 Cu1 110.0(11) . . ? C6 N2 Cu1 100.6(5) . . ? Cu1 O1 Cu1 128.0(4) . 2_655 ? Cu1 O1 Cu2 95.61(6) . . ? Cu1 O1 Cu2 97.54(6) 2_655 . ? Cu1 O1 Cu2 97.54(6) . 2_655 ? Cu1 O1 Cu2 95.61(6) 2_655 2_655 ? Cu2 O1 Cu2 149.7(4) . 2_655 ? C1 O2 Cu2 112.3(5) . . ? C1 O2 Cd1 119.8(4) . 2_655 ? Cu2 O2 Cd1 103.8(2) . 2_655 ? C1 O2 Cd1 116.6(4) . . ? Cu2 O2 Cd1 98.2(2) . . ? Cd1 O2 Cd1 103.3(2) 2_655 . ? C5B O3 Cu1 109.0(12) . . ? C5 O3 Cu1 116.1(6) . . ? C5B O3 Cd1 110.5(9) . . ? C5 O3 Cd1 123.0(6) . . ? Cu1 O3 Cd1 106.5(2) . . ? C5B O3 Cu2 153.8(11) . . ? C5 O3 Cu2 132.5(6) . . ? Cu1 O3 Cu2 83.29(18) . . ? Cd1 O3 Cu2 86.61(17) . . ? C9 O4 Cu1 130.7(5) . . ? C9 O5 Cd1 114.7(5) . . ? C11 O6 Cd1 91.1(5) . . ? C11 O6 O10 125.8(5) . . ? C11 O7 Cd1 89.0(5) . . ? C13 O8 Cu2 128.2(5) . . ? C13 O9 Cu1 126.5(5) . 2_655 ? 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 O10 H10D O6 0.84(2) 2.04(4) 2.822(11) 156(7) . _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 2.459 _refine_diff_density_min -1.388 _refine_diff_density_rms 0.268 # Attachment '- Revised cif file_ Complex (2).cif' data_s2662m _database_code_depnum_ccdc_archive 'CCDC 663128' _publ_section_title_footnote ; ? ; #------------------ TEXT ----------------------------------------------------# _publ_section_synopsis ; # Insert blank lines between paragraphs ? ; _publ_section_abstract ; # Insert blank lines between paragraphs ? ; _publ_section_comment ; # Insert blank lines between paragraphs ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; The structure was solved by direct methods. The non-hydrogen atoms were refined anisotropically. H atoms were included in calculated positions with C-H lengths of 0.95(CH), 0.99(CH~2~) & 0.98(CH~3~)\%A; U~iso~(H) values were fixed at 1.2U~eq~(C) except for CH~3~ where it was 1.5U~eq~(C). ; # Insert blank lines between references _publ_section_references ; # # Put all your general crystallographic references here # Delete as required from the document CIF # M. C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, G. L. Cascarano, L. De Caro,C. Giacovazzo, G. Polidori and R. Spagna SIR2004: an improved tool for crystal structure determination and refinement J. Appl. Cryst. (2005). 38, 381-388 Sheldrick, G.M. (1993) SHELXL93. Program for crystal structure refinement. University of G\"ottingen, Germany. Sheldrick, G.M. (1997) SHELXL97. Program for crystal structure refinement. University of G\"ottingen, Germany. Sheldrick, G.M. (1985). SHELXS86. In Crystallographic Computing 3, edited by G. M. Sheldrick, C. Kruger & R. Goddard, pp. 175-189. Oxford University Press. Sheldrick, G.M. (1997) SHELXS97. Program for Crystal Structure solution. University of G\"ottingen, Germany. Wilson, A.J.C. (1992) Ed. International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. ; _publ_section_figure_captions ; Figure 1. View of (I) (50% probability displacement ellipsoids) ; _publ_section_acknowledgements ; ? ; _publ_section_table_legends ; Table 1. Fractional atomic coordinates and equivalent isotropic displacement parameters (\%A^2^) Table 2. Selected geometric parameters (\%A ,\% ) ; #------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------# _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H64 Cu4 N4 O20 Zn2' _chemical_formula_weight 1161.73 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' Zn Zn 0.2839 1.4301 '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 12.2838(12) _cell_length_b 13.3453(13) _cell_length_c 13.6289(13) _cell_angle_alpha 83.401(2) _cell_angle_beta 84.511(2) _cell_angle_gamma 79.691(2) _cell_volume 2177.1(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3301 _cell_measurement_theta_min 2.1735 _cell_measurement_theta_max 26.8905 _exptl_crystal_description plate _exptl_crystal_colour blue _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.772 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1192 _exptl_absorpt_coefficient_mu 3.080 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.5779 _exptl_absorpt_correction_T_max 0.7482 _exptl_absorpt_process_details SADABS _exptl_special_details ; Three of the dame ligands were found to be disordered over each two positons with occupancies for the major moeieties of 0.504(8), 0.741(5) and 0.6774(7). Chemically equivalent bonds in disordered sections were each restrained to be the same within a standard deviation of 0.02 Angstrom and equivalent atoms were constrained to have identical ADPs. The water hydrogen atoms were set geometrically so that they fit with the expected hydrogen bonding pattern. All other hydrogen atoms were placed in calculated positions and were refined with an isotropic displacement parameter 1.5 (methyl) or 1.2 times (all others) that of the adjacent carbon atom. ; _diffrn_ambient_temperature 100(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 19171 _diffrn_reflns_av_R_equivalents 0.0691 _diffrn_reflns_av_sigmaI/netI 0.1189 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.51 _diffrn_reflns_theta_max 28.30 _reflns_number_total 9954 _reflns_number_gt 6438 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SIR2004 (Burla et al, 2005)' _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^)+(0.0025P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9954 _refine_ls_number_parameters 621 _refine_ls_number_restraints 64 _refine_ls_R_factor_all 0.0706 _refine_ls_R_factor_gt 0.0391 _refine_ls_wR_factor_ref 0.0797 _refine_ls_wR_factor_gt 0.0724 _refine_ls_goodness_of_fit_ref 0.803 _refine_ls_restrained_S_all 0.806 _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 C1 C 0.2182(4) 0.5624(4) 0.1044(3) 0.0168(10) Uani 1 1 d . C . H1A H 0.137(4) 0.554(3) 0.116(3) 0.020 Uiso 1 1 d . . . H1B H 0.245(4) 0.572(3) 0.052(3) 0.020 Uiso 1 1 d . . . C2 C 0.2821(4) 0.4712(3) 0.1622(3) 0.0190(10) Uani 1 1 d . C . H2A H 0.2615 0.4075 0.1446 0.023 Uiso 1 1 calc R . . H2B H 0.3627 0.4685 0.1451 0.023 Uiso 1 1 calc R . . C3 C 0.1435(4) 0.4592(4) 0.3003(3) 0.0270(12) Uani 1 1 d . C . H3A H 0.1280 0.4646 0.3715 0.040 Uiso 1 1 calc R . . H3B H 0.1376 0.3902 0.2858 0.040 Uiso 1 1 calc R . . H3C H 0.0898 0.5096 0.2639 0.040 Uiso 1 1 calc R . . C4 C 0.3376(4) 0.4036(3) 0.3232(3) 0.0257(12) Uani 1 1 d . C . H4A H 0.3343 0.3351 0.3057 0.039 Uiso 1 1 calc R . . H4B H 0.3200 0.4060 0.3946 0.039 Uiso 1 1 calc R . . H4C H 0.4123 0.4192 0.3051 0.039 Uiso 1 1 calc R . . C5 C -0.0335(6) 0.6970(7) 0.3630(5) 0.0173(19) Uani 0.677(7) 1 d PD A 1 H5A H -0.0572 0.6355 0.3435 0.021 Uiso 0.677(7) 1 calc PR A 1 H5B H -0.0898 0.7576 0.3449 0.021 Uiso 0.677(7) 1 calc PR A 1 C6 C -0.0198(6) 0.6857(5) 0.4727(5) 0.0205(15) Uani 0.677(7) 1 d PD A 1 H6A H 0.0326 0.6223 0.4909 0.025 Uiso 0.677(7) 1 calc PR A 1 H6B H -0.0922 0.6813 0.5103 0.025 Uiso 0.677(7) 1 calc PR A 1 C7 C 0.0791(8) 0.7448(6) 0.5919(6) 0.023(2) Uani 0.677(7) 1 d PD A 1 H7A H 0.0237 0.7282 0.6451 0.034 Uiso 0.677(7) 1 calc PR A 1 H7B H 0.1138 0.8004 0.6094 0.034 Uiso 0.677(7) 1 calc PR A 1 H7C H 0.1360 0.6842 0.5832 0.034 Uiso 0.677(7) 1 calc PR A 1 C8 C -0.0618(8) 0.8655(7) 0.5133(9) 0.034(3) Uani 0.677(7) 1 d PD A 1 H8A H -0.1124 0.8484 0.5704 0.051 Uiso 0.677(7) 1 calc PR A 1 H8B H -0.1034 0.8840 0.4542 0.051 Uiso 0.677(7) 1 calc PR A 1 H8C H -0.0278 0.9234 0.5258 0.051 Uiso 0.677(7) 1 calc PR A 1 C5B C -0.0063(13) 0.6636(12) 0.3828(12) 0.0173(19) Uani 0.323(7) 1 d PD A 2 H5B1 H 0.0318 0.6056 0.4257 0.021 Uiso 0.323(7) 1 calc PR A 2 H5B2 H -0.0598 0.6383 0.3459 0.021 Uiso 0.323(7) 1 calc PR A 2 C6B C -0.0648(10) 0.7461(11) 0.4436(10) 0.0205(15) Uani 0.323(7) 1 d PD A 2 H6B1 H -0.1218 0.7203 0.4913 0.025 Uiso 0.323(7) 1 calc PR A 2 H6B2 H -0.1014 0.8050 0.4006 0.025 Uiso 0.323(7) 1 calc PR A 2 C7B C -0.0356(18) 0.8783(14) 0.528(2) 0.023(2) Uani 0.323(7) 1 d PD A 2 H7D H -0.1092 0.8704 0.5595 0.034 Uiso 0.323(7) 1 calc PR A 2 H7E H -0.0435 0.9284 0.4698 0.034 Uiso 0.323(7) 1 calc PR A 2 H7F H 0.0069 0.9023 0.5756 0.034 Uiso 0.323(7) 1 calc PR A 2 C8B C 0.0625(19) 0.7122(15) 0.5821(13) 0.034(3) Uani 0.323(7) 1 d PD A 2 H8D H 0.0066 0.7211 0.6382 0.051 Uiso 0.323(7) 1 calc PR A 2 H8E H 0.1321 0.7295 0.5992 0.051 Uiso 0.323(7) 1 calc PR A 2 H8F H 0.0751 0.6409 0.5668 0.051 Uiso 0.323(7) 1 calc PR A 2 C9 C -0.0451(4) 0.9435(3) 0.2493(3) 0.0166(10) Uani 1 1 d . A . C10 C -0.1427(4) 1.0285(3) 0.2624(3) 0.0217(11) Uani 1 1 d . . . H10A H -0.2086 1.0095 0.2391 0.032 Uiso 1 1 calc R . . H10B H -0.1264 1.0915 0.2239 0.032 Uiso 1 1 calc R . . H10C H -0.1566 1.0397 0.3326 0.032 Uiso 1 1 calc R . . C11 C -0.0499(4) 0.6654(3) 0.0730(3) 0.0187(10) Uani 1 1 d . A . C12 C -0.1144(4) 0.6235(3) 0.0046(3) 0.0244(11) Uani 1 1 d . . . H12A H -0.1860 0.6687 -0.0031 0.037 Uiso 1 1 calc R . . H12B H -0.1270 0.5550 0.0321 0.037 Uiso 1 1 calc R . . H12C H -0.0726 0.6193 -0.0602 0.037 Uiso 1 1 calc R . . C13 C 0.3747(4) 0.6404(3) 0.4619(3) 0.0162(10) Uani 1 1 d . A . C14 C 0.3924(4) 0.6059(4) 0.5690(3) 0.0255(12) Uani 1 1 d . . . H14A H 0.4342 0.6517 0.5950 0.038 Uiso 1 1 calc R . . H14B H 0.4342 0.5360 0.5748 0.038 Uiso 1 1 calc R . . H14C H 0.3203 0.6075 0.6070 0.038 Uiso 1 1 calc R . . C1A C 0.1522(4) 0.9389(3) 0.0311(3) 0.0208(11) Uani 1 1 d D . . H1A3 H 0.0720 0.9659 0.0422 0.025 Uiso 0.496(8) 1 calc PR B 2 H1A4 H 0.1653 0.9120 -0.0346 0.025 Uiso 0.496(8) 1 calc PR B 2 H1A1 H 0.2140 0.9419 -0.0208 0.025 Uiso 0.504(8) 1 d PR B 1 H1A2 H 0.0882 0.9236 0.0000 0.025 Uiso 0.504(8) 1 d PR B 1 N1A N 0.2029(11) 1.0509(17) 0.1390(12) 0.0133(14) Uani 0.504(8) 1 d PD A 1 C2A C 0.1201(7) 1.0393(6) 0.0698(6) 0.014(2) Uani 0.504(8) 1 d PD A 1 H2A1 H 0.0453 1.0443 0.1051 0.017 Uiso 0.504(8) 1 calc PR B 1 H2A2 H 0.1177 1.0944 0.0145 0.017 Uiso 0.504(8) 1 calc PR B 1 C3A C 0.3053(8) 1.0750(7) 0.0821(7) 0.021(2) Uani 0.504(8) 1 d PD A 1 H3A1 H 0.3595 1.0823 0.1279 0.032 Uiso 0.504(8) 1 calc PR B 1 H3A2 H 0.2877 1.1391 0.0394 0.032 Uiso 0.504(8) 1 calc PR B 1 H3A3 H 0.3365 1.0195 0.0411 0.032 Uiso 0.504(8) 1 calc PR B 1 C4A C 0.1573(10) 1.1353(9) 0.2018(9) 0.023(3) Uani 0.504(8) 1 d PD A 1 H4A1 H 0.1325 1.1980 0.1593 0.034 Uiso 0.504(8) 1 calc PR B 1 H4A2 H 0.2151 1.1468 0.2420 0.034 Uiso 0.504(8) 1 calc PR B 1 H4A3 H 0.0943 1.1166 0.2453 0.034 Uiso 0.504(8) 1 calc PR B 1 N1B N 0.2237(11) 1.0534(17) 0.1349(12) 0.0133(14) Uani 0.496(8) 1 d PD A 2 C2B C 0.2193(7) 1.0245(6) 0.0334(6) 0.019(2) Uani 0.496(8) 1 d PD A 2 H2B1 H 0.2960 1.0021 0.0051 0.023 Uiso 0.496(8) 1 calc PR B 2 H2B2 H 0.1861 1.0855 -0.0089 0.023 Uiso 0.496(8) 1 calc PR B 2 C3B C 0.1226(10) 1.1246(9) 0.1678(9) 0.018(3) Uani 0.496(8) 1 d PD A 2 H3B1 H 0.1217 1.1918 0.1300 0.028 Uiso 0.496(8) 1 calc PR B 2 H3B2 H 0.1232 1.1315 0.2385 0.028 Uiso 0.496(8) 1 calc PR B 2 H3B3 H 0.0564 1.0974 0.1563 0.028 Uiso 0.496(8) 1 calc PR B 2 C4B C 0.3212(8) 1.1018(8) 0.1425(8) 0.022(3) Uani 0.496(8) 1 d PD A 2 H4B1 H 0.3182 1.1635 0.0956 0.034 Uiso 0.496(8) 1 calc PR B 2 H4B2 H 0.3892 1.0537 0.1269 0.034 Uiso 0.496(8) 1 calc PR B 2 H4B3 H 0.3210 1.1204 0.2100 0.034 Uiso 0.496(8) 1 calc PR B 2 C5A C 0.5189(4) 0.8574(4) 0.1112(3) 0.0209(11) Uani 1 1 d D . . H5A3 H 0.5182 0.9310 0.1157 0.025 Uiso 0.259(5) 1 calc PR C 2 H5A4 H 0.5308 0.8455 0.0403 0.025 Uiso 0.259(5) 1 calc PR C 2 H5A1 H 0.5074 0.9181 0.0619 0.025 Uiso 0.741(5) 1 d PR C 1 H5A2 H 0.5622 0.7996 0.0772 0.025 Uiso 0.741(5) 1 d PR C 1 C6A C 0.5813(5) 0.8802(5) 0.1920(4) 0.0214(14) Uani 0.741(5) 1 d PD C 1 H6A1 H 0.5447 0.9452 0.2181 0.026 Uiso 0.741(5) 1 calc PR C 1 H6A2 H 0.6580 0.8874 0.1665 0.026 Uiso 0.741(5) 1 calc PR C 1 C7A C 0.6088(6) 0.8323(6) 0.3659(5) 0.0296(18) Uani 0.741(5) 1 d PD C 1 H7A1 H 0.6803 0.8562 0.3548 0.044 Uiso 0.741(5) 1 calc PR C 1 H7A2 H 0.6123 0.7772 0.4202 0.044 Uiso 0.741(5) 1 calc PR C 1 H7A3 H 0.5504 0.8892 0.3832 0.044 Uiso 0.741(5) 1 calc PR C 1 C8A C 0.6685(5) 0.7062(5) 0.2527(5) 0.0253(16) Uani 0.741(5) 1 d PD C 1 H8A1 H 0.6607 0.6490 0.3033 0.038 Uiso 0.741(5) 1 calc PR C 1 H8A2 H 0.7418 0.7253 0.2537 0.038 Uiso 0.741(5) 1 calc PR C 1 H8A3 H 0.6607 0.6857 0.1873 0.038 Uiso 0.741(5) 1 calc PR C 1 C6C C 0.6130(11) 0.7959(13) 0.1649(8) 0.0214(14) Uani 0.259(5) 1 d PD C 2 H6C1 H 0.6288 0.7255 0.1449 0.026 Uiso 0.259(5) 1 calc PR C 2 H6C2 H 0.6805 0.8271 0.1480 0.026 Uiso 0.259(5) 1 calc PR C 2 C7C C 0.6578(14) 0.6999(12) 0.3174(15) 0.0296(18) Uani 0.259(5) 1 d PD C 2 H7C1 H 0.7347 0.7017 0.2913 0.044 Uiso 0.259(5) 1 calc PR C 2 H7C2 H 0.6349 0.6379 0.3001 0.044 Uiso 0.259(5) 1 calc PR C 2 H7C3 H 0.6524 0.6997 0.3896 0.044 Uiso 0.259(5) 1 calc PR C 2 C8C C 0.5929(18) 0.8730(16) 0.3224(16) 0.0253(16) Uani 0.259(5) 1 d P C 2 H8C1 H 0.6707 0.8823 0.3168 0.038 Uiso 0.259(5) 1 calc PR C 2 H8C2 H 0.5681 0.8594 0.3924 0.038 Uiso 0.259(5) 1 calc PR C 2 H8C3 H 0.5471 0.9352 0.2937 0.038 Uiso 0.259(5) 1 calc PR C 2 C9A C 0.5000(4) 0.5845(3) 0.1460(3) 0.0161(10) Uani 1 1 d . A . C10A C 0.5967(4) 0.4988(3) 0.1329(3) 0.0236(11) Uani 1 1 d . . . H10D H 0.6180 0.4662 0.1980 0.035 Uiso 1 1 calc R . . H10E H 0.6596 0.5263 0.0969 0.035 Uiso 1 1 calc R . . H10F H 0.5753 0.4481 0.0952 0.035 Uiso 1 1 calc R . . C11A C 0.3778(4) 0.8133(4) -0.1275(3) 0.0196(11) Uani 1 1 d . C . C12A C 0.3925(4) 0.7958(4) -0.2360(3) 0.0300(13) Uani 1 1 d . . . H12D H 0.4458 0.7329 -0.2451 0.045 Uiso 1 1 calc R . . H12E H 0.4202 0.8539 -0.2745 0.045 Uiso 1 1 calc R . . H12F H 0.3210 0.7892 -0.2586 0.045 Uiso 1 1 calc R . . C13A C 0.2764(4) 0.9417(3) 0.4187(3) 0.0164(10) Uani 1 1 d . A . C14A C 0.3399(4) 0.9845(4) 0.4891(3) 0.0252(12) Uani 1 1 d . . . H14D H 0.3889 1.0279 0.4512 0.038 Uiso 1 1 calc R . . H14E H 0.3845 0.9280 0.5277 0.038 Uiso 1 1 calc R . . H14F H 0.2876 1.0253 0.5340 0.038 Uiso 1 1 calc R . . Cu1 Cu 0.14011(4) 0.79793(4) 0.38441(4) 0.01234(12) Uani 1 1 d . A . Cu2 Cu 0.26602(4) 0.62904(4) 0.28283(4) 0.01244(12) Uani 1 1 d . A . Cu1A Cu 0.42474(4) 0.76450(4) 0.28218(4) 0.01321(12) Uani 1 1 d . . . Cu2A Cu 0.23588(4) 0.91391(4) 0.21832(4) 0.01254(12) Uani 1 1 d . A . N1 N 0.2568(3) 0.4793(3) 0.2694(3) 0.0177(9) Uani 1 1 d . . . N2 N 0.0241(3) 0.7778(3) 0.4979(3) 0.0192(9) Uani 1 1 d D . . N2A N 0.5831(3) 0.7930(3) 0.2731(3) 0.0175(9) Uani 1 1 d D C . O1 O 0.2640(2) 0.7754(2) 0.28622(19) 0.0110(6) Uani 1 1 d . A . O2 O 0.2243(2) 0.6555(2) 0.1450(2) 0.0137(7) Uani 1 1 d . . . O3 O 0.0739(2) 0.7091(2) 0.3144(2) 0.0178(7) Uani 1 1 d D . . O4 O 0.0387(2) 0.9421(2) 0.2958(2) 0.0154(7) Uani 1 1 d . . . O5 O -0.0533(2) 0.8799(2) 0.1888(2) 0.0201(7) Uani 1 1 d . . . O6 O 0.0104(2) 0.7316(2) 0.0373(2) 0.0181(7) Uani 1 1 d . . . O7 O -0.0573(3) 0.6371(2) 0.1636(2) 0.0262(8) Uani 1 1 d . . . O8 O 0.3034(2) 0.6033(2) 0.4226(2) 0.0164(7) Uani 1 1 d . . . O9 O 0.4326(2) 0.7038(2) 0.4193(2) 0.0159(7) Uani 1 1 d . A . O10 O 0.8070(4) 0.5360(4) 0.4513(3) 0.0575(13) Uani 1 1 d D . . H10G H 0.825(6) 0.518(5) 0.390(2) 0.086 Uiso 1 1 d D . . H10H H 0.765(5) 0.494(4) 0.490(4) 0.086 Uiso 1 1 d D . . O11 O 0.8637(3) 0.3043(3) 0.1452(3) 0.0324(9) Uani 1 1 d D . . H11A H 0.804(3) 0.308(4) 0.122(4) 0.049 Uiso 1 1 d D . . H11B H 0.907(4) 0.288(4) 0.097(3) 0.049 Uiso 1 1 d D . . O12 O 0.1489(3) 0.5281(3) 0.7409(3) 0.0326(9) Uani 1 1 d D . . H12G H 0.137(5) 0.578(3) 0.772(4) 0.049 Uiso 1 1 d D . . H12H H 0.136(5) 0.478(3) 0.779(3) 0.049 Uiso 1 1 d D . . O2A O 0.1853(2) 0.8588(2) 0.10679(19) 0.0121(6) Uani 1 1 d . A . O3A O 0.4151(2) 0.8328(2) 0.1491(2) 0.0149(7) Uani 1 1 d . A . O4A O 0.4603(2) 0.6006(2) 0.2316(2) 0.0156(7) Uani 1 1 d . A . O5A O 0.4648(2) 0.6346(2) 0.0661(2) 0.0189(7) Uani 1 1 d . . . O6A O 0.3164(2) 0.7556(2) -0.0720(2) 0.0178(7) Uani 1 1 d . . . O7A O 0.4223(3) 0.8769(3) -0.0966(2) 0.0337(9) Uani 1 1 d . . . O8A O 0.2951(2) 0.9664(2) 0.3283(2) 0.0168(7) Uani 1 1 d . . . O9A O 0.2103(2) 0.8838(2) 0.4582(2) 0.0160(7) Uani 1 1 d . . . Zn1 Zn 0.07392(4) 0.76211(4) 0.16640(4) 0.01464(12) Uani 1 1 d . A . Zn1A Zn 0.33159(4) 0.75153(4) 0.07279(4) 0.01345(12) Uani 1 1 d . A . 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 0.016(3) 0.019(3) 0.015(2) -0.007(2) 0.000(2) -0.001(2) C2 0.021(3) 0.013(2) 0.024(3) -0.007(2) -0.010(2) -0.001(2) C3 0.030(3) 0.027(3) 0.029(3) -0.003(2) -0.006(2) -0.017(2) C4 0.034(3) 0.016(3) 0.028(3) 0.000(2) -0.011(2) -0.006(2) C5 0.012(4) 0.031(6) 0.013(4) 0.000(3) -0.007(3) -0.014(4) C6 0.016(4) 0.025(4) 0.021(4) 0.001(3) -0.001(3) -0.010(3) C7 0.023(4) 0.022(4) 0.021(4) 0.004(3) 0.004(3) -0.002(4) C8 0.033(6) 0.036(5) 0.025(6) 0.012(4) 0.010(4) -0.002(4) C5B 0.012(4) 0.031(6) 0.013(4) 0.000(3) -0.007(3) -0.014(4) C6B 0.016(4) 0.025(4) 0.021(4) 0.001(3) -0.001(3) -0.010(3) C7B 0.023(4) 0.022(4) 0.021(4) 0.004(3) 0.004(3) -0.002(4) C8B 0.033(6) 0.036(5) 0.025(6) 0.012(4) 0.010(4) -0.002(4) C9 0.019(3) 0.017(3) 0.012(2) 0.0026(19) 0.002(2) -0.003(2) C10 0.018(3) 0.023(3) 0.022(3) 0.000(2) -0.002(2) 0.001(2) C11 0.019(3) 0.015(2) 0.024(3) -0.006(2) -0.007(2) -0.002(2) C12 0.029(3) 0.025(3) 0.023(3) -0.001(2) -0.012(2) -0.012(2) C13 0.015(2) 0.016(2) 0.016(2) -0.0036(19) -0.0033(19) 0.004(2) C14 0.024(3) 0.036(3) 0.017(3) -0.001(2) -0.005(2) -0.006(2) C1A 0.018(3) 0.021(3) 0.021(3) 0.005(2) -0.007(2) 0.001(2) N1A 0.010(4) 0.015(2) 0.016(2) -0.0021(19) 0.003(3) -0.006(3) C2A 0.015(5) 0.014(5) 0.015(5) 0.003(4) -0.005(4) -0.003(4) C3A 0.025(6) 0.020(6) 0.019(6) -0.002(4) 0.003(5) -0.003(4) C4A 0.023(8) 0.016(6) 0.030(8) -0.009(5) 0.001(5) -0.005(5) N1B 0.010(4) 0.015(2) 0.016(2) -0.0021(19) 0.003(3) -0.006(3) C2B 0.018(6) 0.018(5) 0.020(5) 0.003(4) -0.007(4) 0.002(4) C3B 0.016(7) 0.013(6) 0.026(7) 0.001(5) 0.002(5) -0.004(5) C4B 0.020(5) 0.019(6) 0.027(6) 0.009(5) -0.004(5) -0.007(4) C5A 0.016(2) 0.026(3) 0.021(3) -0.001(2) 0.003(2) -0.008(2) C6A 0.016(3) 0.031(4) 0.020(3) -0.005(3) -0.002(3) -0.011(3) C7A 0.016(4) 0.044(5) 0.035(4) -0.010(4) -0.007(3) -0.015(3) C8A 0.017(3) 0.025(4) 0.035(4) -0.016(3) -0.001(3) -0.001(3) C6C 0.016(3) 0.031(4) 0.020(3) -0.005(3) -0.002(3) -0.011(3) C7C 0.016(4) 0.044(5) 0.035(4) -0.010(4) -0.007(3) -0.015(3) C8C 0.017(3) 0.025(4) 0.035(4) -0.016(3) -0.001(3) -0.001(3) C9A 0.012(2) 0.015(2) 0.025(3) -0.009(2) -0.006(2) -0.0054(19) C10A 0.019(3) 0.024(3) 0.026(3) -0.009(2) -0.002(2) 0.006(2) C11A 0.017(3) 0.021(3) 0.018(2) -0.004(2) -0.002(2) 0.009(2) C12A 0.032(3) 0.032(3) 0.019(3) 0.002(2) 0.005(2) 0.008(2) C13A 0.009(2) 0.018(3) 0.023(3) -0.009(2) -0.0049(19) 0.0015(19) C14A 0.027(3) 0.034(3) 0.019(3) -0.009(2) -0.001(2) -0.016(2) Cu1 0.0118(3) 0.0152(3) 0.0113(3) -0.0030(2) -0.0005(2) -0.0048(2) Cu2 0.0139(3) 0.0130(3) 0.0117(3) -0.0018(2) -0.0031(2) -0.0042(2) Cu1A 0.0109(3) 0.0164(3) 0.0135(3) -0.0024(2) -0.0023(2) -0.0040(2) Cu2A 0.0140(3) 0.0125(3) 0.0117(3) -0.0010(2) -0.0021(2) -0.0034(2) N1 0.020(2) 0.017(2) 0.017(2) -0.0012(16) -0.0038(17) -0.0074(17) N2 0.019(2) 0.024(2) 0.017(2) -0.0096(17) 0.0003(17) -0.0061(18) N2A 0.014(2) 0.023(2) 0.017(2) -0.0030(17) -0.0010(16) -0.0046(17) O1 0.0082(15) 0.0120(15) 0.0125(15) -0.0016(12) 0.0001(12) -0.0011(12) O2 0.0163(16) 0.0114(16) 0.0145(16) -0.0043(12) -0.0021(13) -0.0031(13) O3 0.0176(17) 0.0267(19) 0.0125(16) -0.0066(14) 0.0026(13) -0.0120(14) O4 0.0149(17) 0.0185(17) 0.0131(16) 0.0002(13) -0.0025(13) -0.0037(13) O5 0.0142(17) 0.0273(19) 0.0192(17) -0.0076(15) -0.0044(14) 0.0000(14) O6 0.0187(17) 0.0156(17) 0.0223(17) -0.0041(14) -0.0071(14) -0.0050(14) O7 0.031(2) 0.034(2) 0.0150(18) -0.0034(15) -0.0063(15) -0.0049(16) O8 0.0191(17) 0.0188(17) 0.0127(16) 0.0010(13) -0.0039(13) -0.0075(14) O9 0.0158(17) 0.0217(18) 0.0122(16) -0.0003(13) -0.0051(13) -0.0070(14) O10 0.075(4) 0.064(3) 0.042(3) 0.002(2) 0.000(3) -0.039(3) O11 0.031(2) 0.046(2) 0.025(2) -0.0084(18) -0.0051(17) -0.013(2) O12 0.046(2) 0.030(2) 0.023(2) -0.0026(16) 0.0029(18) -0.013(2) O2A 0.0142(16) 0.0147(16) 0.0078(15) 0.0005(12) -0.0030(12) -0.0031(13) O3A 0.0123(16) 0.0192(17) 0.0135(16) -0.0024(13) 0.0007(13) -0.0043(13) O4A 0.0157(17) 0.0199(17) 0.0132(16) -0.0082(13) -0.0016(13) -0.0040(13) O5A 0.0185(18) 0.0197(18) 0.0186(17) -0.0058(14) -0.0001(14) -0.0013(14) O6A 0.0230(18) 0.0193(17) 0.0123(16) -0.0020(13) -0.0008(14) -0.0068(14) O7A 0.035(2) 0.038(2) 0.031(2) -0.0017(17) -0.0028(17) -0.0159(18) O8A 0.0206(17) 0.0199(17) 0.0116(16) -0.0035(13) -0.0007(13) -0.0070(14) O9A 0.0159(17) 0.0200(17) 0.0139(16) -0.0049(13) -0.0001(13) -0.0065(14) Zn1 0.0131(3) 0.0185(3) 0.0136(3) -0.0049(2) -0.0033(2) -0.0027(2) Zn1A 0.0136(3) 0.0156(3) 0.0117(3) -0.0026(2) -0.0015(2) -0.0029(2) _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 1.433(5) . ? C1 C2 1.508(6) . ? C1 H1A 1.02(4) . ? C1 H1B 0.76(4) . ? C2 N1 1.477(5) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 N1 1.477(5) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 N1 1.466(6) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 O3 1.445(7) . ? C5 C6 1.508(8) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 N2 1.513(7) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 N2 1.490(8) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 N2 1.449(8) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C5B O3 1.454(14) . ? C5B C6B 1.492(14) . ? C5B H5B1 0.9900 . ? C5B H5B2 0.9900 . ? C6B N2 1.521(11) . ? C6B H6B1 0.9900 . ? C6B H6B2 0.9900 . ? C7B N2 1.493(14) . ? C7B H7D 0.9800 . ? C7B H7E 0.9800 . ? C7B H7F 0.9800 . ? C8B N2 1.424(13) . ? C8B H8D 0.9800 . ? C8B H8E 0.9800 . ? C8B H8F 0.9800 . ? C9 O4 1.255(5) . ? C9 O5 1.273(5) . ? C9 C10 1.508(6) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 O7 1.248(5) . ? C11 O6 1.278(5) . ? C11 C12 1.494(6) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 O9 1.258(5) . ? C13 O8 1.266(5) . ? C13 C14 1.504(6) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C1A O2A 1.431(5) . ? C1A C2A 1.470(8) . ? C1A C2B 1.529(8) . ? C1A H1A3 0.9900 . ? C1A H1A4 0.9900 . ? C1A H1A1 0.9900 . ? C1A H1A2 0.9900 . ? N1A C3A 1.479(12) . ? N1A C4A 1.489(11) . ? N1A C2A 1.491(12) . ? N1A Cu2A 2.01(2) . ? C2A H2A1 0.9900 . ? C2A H2A2 0.9900 . ? C3A H3A1 0.9800 . ? C3A H3A2 0.9800 . ? C3A H3A3 0.9800 . ? C4A H4A1 0.9800 . ? C4A H4A2 0.9800 . ? C4A H4A3 0.9800 . ? N1B C4B 1.476(12) . ? N1B C2B 1.486(12) . ? N1B C3B 1.487(12) . ? N1B Cu2A 2.06(2) . ? C2B H2B1 0.9900 . ? C2B H2B2 0.9900 . ? C3B H3B1 0.9800 . ? C3B H3B2 0.9800 . ? C3B H3B3 0.9800 . ? C4B H4B1 0.9800 . ? C4B H4B2 0.9800 . ? C4B H4B3 0.9800 . ? C5A O3A 1.409(5) . ? C5A C6A 1.489(6) . ? C5A C6C 1.494(12) . ? C5A H5A3 0.9900 . ? C5A H5A4 0.9900 . ? C5A H5A1 0.9900 . ? C5A H5A2 0.9900 . ? C6A N2A 1.509(6) . ? C6A H6A1 0.9900 . ? C6A H6A2 0.9900 . ? C7A N2A 1.504(7) . ? C7A H7A1 0.9800 . ? C7A H7A2 0.9800 . ? C7A H7A3 0.9800 . ? C8A N2A 1.450(6) . ? C8A H8A1 0.9800 . ? C8A H8A2 0.9800 . ? C8A H8A3 0.9800 . ? C6C N2A 1.483(12) . ? C6C H6C1 0.9900 . ? C6C H6C2 0.9900 . ? C7C N2A 1.508(13) . ? C7C H7C1 0.9800 . ? C7C H7C2 0.9800 . ? C7C H7C3 0.9800 . ? C8C N2A 1.35(2) . ? C8C H8C1 0.9800 . ? C8C H8C2 0.9800 . ? C8C H8C3 0.9800 . ? C9A O4A 1.248(5) . ? C9A O5A 1.280(5) . ? C9A C10A 1.507(6) . ? C10A H10D 0.9800 . ? C10A H10E 0.9800 . ? C10A H10F 0.9800 . ? C11A O7A 1.221(5) . ? C11A O6A 1.303(5) . ? C11A C12A 1.511(6) . ? C12A H12D 0.9800 . ? C12A H12E 0.9800 . ? C12A H12F 0.9800 . ? C13A O8A 1.248(5) . ? C13A O9A 1.261(5) . ? C13A C14A 1.512(6) . ? C14A H14D 0.9800 . ? C14A H14E 0.9800 . ? C14A H14F 0.9800 . ? Cu1 O3 1.932(3) . ? Cu1 O1 1.933(3) . ? Cu1 O9A 1.963(3) . ? Cu1 N2 2.029(4) . ? Cu1 O4 2.369(3) . ? Cu1 Cu2A 2.8706(7) . ? Cu1 Cu2 2.9067(7) . ? Cu2 O1 1.955(3) . ? Cu2 O2 1.971(3) . ? Cu2 O8 1.980(3) . ? Cu2 N1 2.052(4) . ? Cu2 O4A 2.397(3) . ? Cu2 O3 2.431(3) . ? Cu2 Cu1A 2.8851(7) . ? Cu1A O3A 1.938(3) . ? Cu1A O1 1.950(3) . ? Cu1A O9 1.953(3) . ? Cu1A N2A 2.038(4) . ? Cu1A O4A 2.323(3) . ? Cu1A Cu2A 2.9064(8) . ? Cu2A O1 1.957(3) . ? Cu2A O2A 1.959(3) . ? Cu2A O8A 1.974(3) . ? Cu2A O3A 2.427(3) . ? Cu2A Zn1A 3.1051(7) . ? O2 Zn1A 2.101(3) . ? O2 Zn1 2.138(3) . ? O3 Zn1 2.060(3) . ? O5 Zn1 2.036(3) . ? O6 Zn1 2.100(3) . ? O10 H10G 0.89(2) . ? O10 H10H 0.92(2) . ? O11 H11A 0.820(19) . ? O11 H11B 0.827(19) . ? O12 H12G 0.816(19) . ? O12 H12H 0.836(19) . ? O2A Zn1 2.092(3) . ? O2A Zn1A 2.136(3) . ? O3A Zn1A 2.042(3) . ? O5A Zn1A 2.053(3) . ? O6A Zn1A 1.993(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 C2 111.1(4) . . ? O2 C1 H1A 106(2) . . ? C2 C1 H1A 106(2) . . ? O2 C1 H1B 102(3) . . ? C2 C1 H1B 112(4) . . ? H1A C1 H1B 120(4) . . ? N1 C2 C1 109.7(3) . . ? N1 C2 H2A 109.7 . . ? C1 C2 H2A 109.7 . . ? N1 C2 H2B 109.7 . . ? C1 C2 H2B 109.7 . . ? H2A C2 H2B 108.2 . . ? N1 C3 H3A 109.5 . . ? N1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? N1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N1 C4 H4A 109.5 . . ? N1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? O3 C5 C6 106.2(5) . . ? O3 C5 H5A 110.5 . . ? C6 C5 H5A 110.5 . . ? O3 C5 H5B 110.5 . . ? C6 C5 H5B 110.5 . . ? H5A C5 H5B 108.7 . . ? C5 C6 N2 108.7(6) . . ? C5 C6 H6A 110.0 . . ? N2 C6 H6A 110.0 . . ? C5 C6 H6B 110.0 . . ? N2 C6 H6B 110.0 . . ? H6A C6 H6B 108.3 . . ? N2 C7 H7A 109.5 . . ? N2 C7 H7B 109.5 . . ? N2 C7 H7C 109.5 . . ? N2 C8 H8A 109.5 . . ? N2 C8 H8B 109.5 . . ? N2 C8 H8C 109.5 . . ? O3 C5B C6B 106.4(12) . . ? O3 C5B H5B1 110.4 . . ? C6B C5B H5B1 110.4 . . ? O3 C5B H5B2 110.4 . . ? C6B C5B H5B2 110.4 . . ? H5B1 C5B H5B2 108.6 . . ? C5B C6B N2 106.0(12) . . ? C5B C6B H6B1 110.5 . . ? N2 C6B H6B1 110.5 . . ? C5B C6B H6B2 110.5 . . ? N2 C6B H6B2 110.5 . . ? H6B1 C6B H6B2 108.7 . . ? N2 C7B H7D 109.5 . . ? N2 C7B H7E 109.5 . . ? H7D C7B H7E 109.5 . . ? N2 C7B H7F 109.5 . . ? H7D C7B H7F 109.5 . . ? H7E C7B H7F 109.5 . . ? N2 C8B H8D 109.5 . . ? N2 C8B H8E 109.5 . . ? H8D C8B H8E 109.5 . . ? N2 C8B H8F 109.5 . . ? H8D C8B H8F 109.5 . . ? H8E C8B H8F 109.5 . . ? O4 C9 O5 124.9(4) . . ? O4 C9 C10 118.5(4) . . ? O5 C9 C10 116.6(4) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? O7 C11 O6 121.3(4) . . ? O7 C11 C12 119.9(4) . . ? O6 C11 C12 118.8(4) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O9 C13 O8 125.9(4) . . ? O9 C13 C14 116.6(4) . . ? O8 C13 C14 117.5(4) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? O2A C1A C2A 112.3(4) . . ? O2A C1A C2B 109.0(4) . . ? O2A C1A H1A3 109.9 . . ? C2B C1A H1A3 109.9 . . ? O2A C1A H1A4 109.9 . . ? C2B C1A H1A4 109.9 . . ? H1A3 C1A H1A4 108.3 . . ? O2A C1A H1A1 109.2 . . ? C2A C1A H1A1 109.4 . . ? O2A C1A H1A2 109.4 . . ? C2A C1A H1A2 108.5 . . ? H1A1 C1A H1A2 107.9 . . ? C3A N1A C4A 108.8(13) . . ? C3A N1A C2A 109.8(11) . . ? C4A N1A C2A 110.3(11) . . ? C3A N1A Cu2A 109.7(11) . . ? C4A N1A Cu2A 112.8(11) . . ? C2A N1A Cu2A 105.3(10) . . ? C1A C2A N1A 108.9(9) . . ? C1A C2A H2A1 109.9 . . ? N1A C2A H2A1 109.9 . . ? C1A C2A H2A2 109.9 . . ? N1A C2A H2A2 109.9 . . ? H2A1 C2A H2A2 108.3 . . ? C4B N1B C2B 111.7(11) . . ? C4B N1B C3B 108.1(12) . . ? C2B N1B C3B 112.6(12) . . ? C4B N1B Cu2A 111.1(11) . . ? C2B N1B Cu2A 102.0(11) . . ? C3B N1B Cu2A 111.2(11) . . ? N1B C2B C1A 113.1(9) . . ? N1B C2B H2B1 109.0 . . ? C1A C2B H2B1 109.0 . . ? N1B C2B H2B2 109.0 . . ? C1A C2B H2B2 109.0 . . ? H1A1 C2B H2B2 104.0 . . ? H2B1 C2B H2B2 107.8 . . ? N1B C3B H3B1 109.5 . . ? N1B C3B H3B2 109.5 . . ? H3B1 C3B H3B2 109.5 . . ? N1B C3B H3B3 109.5 . . ? H3B1 C3B H3B3 109.5 . . ? H3B2 C3B H3B3 109.5 . . ? N1B C4B H4B1 109.5 . . ? N1B C4B H4B2 109.5 . . ? H4B1 C4B H4B2 109.5 . . ? N1B C4B H4B3 109.5 . . ? H4B1 C4B H4B3 109.5 . . ? H4B2 C4B H4B3 109.5 . . ? O3A C5A C6A 110.7(4) . . ? O3A C5A C6C 112.8(7) . . ? O3A C5A H5A3 109.0 . . ? C6C C5A H5A3 109.0 . . ? O3A C5A H5A4 109.0 . . ? C6C C5A H5A4 109.0 . . ? H5A3 C5A H5A4 107.8 . . ? O3A C5A H5A1 109.3 . . ? C6A C5A H5A1 109.1 . . ? H5A3 C5A H5A1 47.7 . . ? H5A4 C5A H5A1 62.6 . . ? O3A C5A H5A2 109.6 . . ? C6A C5A H5A2 110.1 . . ? H5A1 C5A H5A2 108.0 . . ? C5A C6A N2A 108.1(4) . . ? C5A C6A H6A1 110.1 . . ? N2A C6A H6A1 110.1 . . ? C5A C6A H6A2 110.1 . . ? N2A C6A H6A2 110.1 . . ? H6A1 C6A H6A2 108.4 . . ? N2A C7A H7A1 109.5 . . ? N2A C7A H7A2 109.5 . . ? N2A C7A H7A3 109.5 . . ? N2A C8A H8A1 109.5 . . ? N2A C8A H8A2 109.5 . . ? N2A C8A H8A3 109.5 . . ? N2A C6C C5A 109.2(9) . . ? N2A C6C H6C1 109.8 . . ? C5A C6C H6C1 109.8 . . ? H5A2 C6C H6C1 73.7 . . ? N2A C6C H6C2 109.8 . . ? C5A C6C H6C2 109.8 . . ? H5A2 C6C H6C2 106.8 . . ? H6C1 C6C H6C2 108.3 . . ? N2A C7C H7C1 109.5 . . ? N2A C7C H7C2 109.5 . . ? H7C1 C7C H7C2 109.5 . . ? N2A C7C H7C3 109.5 . . ? H7C1 C7C H7C3 109.5 . . ? H7C2 C7C H7C3 109.5 . . ? N2A C8C H8C1 109.5 . . ? N2A C8C H8C2 109.5 . . ? H8C1 C8C H8C2 109.5 . . ? N2A C8C H8C3 109.5 . . ? H8C1 C8C H8C3 109.5 . . ? H8C2 C8C H8C3 109.5 . . ? O4A C9A O5A 125.4(4) . . ? O4A C9A C10A 118.8(4) . . ? O5A C9A C10A 115.8(4) . . ? C9A C10A H10D 109.5 . . ? C9A C10A H10E 109.5 . . ? H10D C10A H10E 109.5 . . ? C9A C10A H10F 109.5 . . ? H10D C10A H10F 109.5 . . ? H10E C10A H10F 109.5 . . ? O7A C11A O6A 124.0(4) . . ? O7A C11A C12A 120.7(4) . . ? O6A C11A C12A 115.2(4) . . ? C11A C12A H12D 109.5 . . ? C11A C12A H12E 109.5 . . ? H12D C12A H12E 109.5 . . ? C11A C12A H12F 109.5 . . ? H12D C12A H12F 109.5 . . ? H12E C12A H12F 109.5 . . ? O8A C13A O9A 127.0(4) . . ? O8A C13A C14A 117.1(4) . . ? O9A C13A C14A 115.9(4) . . ? C13A C14A H14D 109.5 . . ? C13A C14A H14E 109.5 . . ? H14D C14A H14E 109.5 . . ? C13A C14A H14F 109.5 . . ? H14D C14A H14F 109.5 . . ? H14E C14A H14F 109.5 . . ? O3 Cu1 O1 85.47(11) . . ? O3 Cu1 O9A 177.92(13) . . ? O1 Cu1 O9A 94.32(11) . . ? O3 Cu1 N2 87.47(13) . . ? O1 Cu1 N2 163.46(13) . . ? O9A Cu1 N2 92.19(13) . . ? O3 Cu1 O4 89.62(12) . . ? O1 Cu1 O4 96.73(11) . . ? O9A Cu1 O4 92.45(11) . . ? N2 Cu1 O4 98.17(13) . . ? O3 Cu1 Cu2A 99.35(9) . . ? O1 Cu1 Cu2A 42.77(8) . . ? O9A Cu1 Cu2A 81.84(8) . . ? N2 Cu1 Cu2A 153.64(11) . . ? O4 Cu1 Cu2A 56.77(7) . . ? O3 Cu1 Cu2 56.04(9) . . ? O1 Cu1 Cu2 41.92(8) . . ? O9A Cu1 Cu2 122.67(9) . . ? N2 Cu1 Cu2 122.63(10) . . ? O4 Cu1 Cu2 121.17(7) . . ? Cu2A Cu1 Cu2 81.26(2) . . ? O1 Cu2 O2 89.73(11) . . ? O1 Cu2 O8 90.12(12) . . ? O2 Cu2 O8 178.34(12) . . ? O1 Cu2 N1 174.45(14) . . ? O2 Cu2 N1 85.40(13) . . ? O8 Cu2 N1 94.67(13) . . ? O1 Cu2 O4A 91.75(10) . . ? O2 Cu2 O4A 92.45(11) . . ? O8 Cu2 O4A 89.20(11) . . ? N1 Cu2 O4A 91.11(12) . . ? O1 Cu2 O3 72.54(10) . . ? O2 Cu2 O3 81.33(10) . . ? O8 Cu2 O3 97.05(11) . . ? N1 Cu2 O3 104.03(12) . . ? O4A Cu2 O3 163.01(10) . . ? O1 Cu2 Cu1A 42.29(8) . . ? O2 Cu2 Cu1A 101.44(8) . . ? O8 Cu2 Cu1A 79.53(8) . . ? N1 Cu2 Cu1A 141.54(11) . . ? O4A Cu2 Cu1A 51.17(7) . . ? O3 Cu2 Cu1A 114.39(7) . . ? O1 Cu2 Cu1 41.33(8) . . ? O2 Cu2 Cu1 105.55(8) . . ? O8 Cu2 Cu1 73.31(9) . . ? N1 Cu2 Cu1 137.96(10) . . ? O4A Cu2 Cu1 127.77(7) . . ? O3 Cu2 Cu1 41.24(7) . . ? Cu1A Cu2 Cu1 77.06(2) . . ? O3A Cu1A O1 86.05(11) . . ? O3A Cu1A O9 176.55(12) . . ? O1 Cu1A O9 93.67(12) . . ? O3A Cu1A N2A 86.81(13) . . ? O1 Cu1A N2A 165.27(13) . . ? O9 Cu1A N2A 92.68(13) . . ? O3A Cu1A O4A 94.61(11) . . ? O1 Cu1A O4A 94.16(11) . . ? O9 Cu1A O4A 88.84(11) . . ? N2A Cu1A O4A 99.25(12) . . ? O3A Cu1A Cu2 100.25(9) . . ? O1 Cu1A Cu2 42.44(8) . . ? O9 Cu1A Cu2 81.77(8) . . ? N2A Cu1A Cu2 152.03(10) . . ? O4A Cu1A Cu2 53.49(7) . . ? O3A Cu1A Cu2A 55.92(8) . . ? O1 Cu1A Cu2A 42.03(8) . . ? O9 Cu1A Cu2A 122.01(9) . . ? N2A Cu1A Cu2A 124.01(11) . . ? O4A Cu1A Cu2A 121.55(7) . . ? Cu2 Cu1A Cu2A 81.02(2) . . ? O1 Cu2A O2A 89.43(11) . . ? O1 Cu2A O8A 89.75(12) . . ? O2A Cu2A O8A 176.93(12) . . ? O1 Cu2A N1A 175.1(3) . . ? O2A Cu2A N1A 85.7(3) . . ? O8A Cu2A N1A 95.1(3) . . ? O1 Cu2A N1B 172.7(4) . . ? O2A Cu2A N1B 88.2(3) . . ? O8A Cu2A N1B 92.2(3) . . ? N1A Cu2A N1B 7.3(6) . . ? O1 Cu2A O3A 73.58(10) . . ? O2A Cu2A O3A 81.56(10) . . ? O8A Cu2A O3A 95.37(11) . . ? N1A Cu2A O3A 105.6(4) . . ? N1B Cu2A O3A 99.2(4) . . ? O1 Cu2A Cu1 42.12(8) . . ? O2A Cu2A Cu1 101.58(8) . . ? O8A Cu2A Cu1 79.75(8) . . ? N1A Cu2A Cu1 139.2(4) . . ? N1B Cu2A Cu1 145.2(4) . . ? O3A Cu2A Cu1 115.15(7) . . ? O1 Cu2A Cu1A 41.83(8) . . ? O2A Cu2A Cu1A 105.22(8) . . ? O8A Cu2A Cu1A 72.29(9) . . ? N1A Cu2A Cu1A 139.9(3) . . ? N1B Cu2A Cu1A 132.5(4) . . ? O3A Cu2A Cu1A 41.40(7) . . ? Cu1 Cu2A Cu1A 77.29(2) . . ? O1 Cu2A Zn1A 67.95(8) . . ? O2A Cu2A Zn1A 42.87(8) . . ? O8A Cu2A Zn1A 134.19(9) . . ? N1A Cu2A Zn1A 108.2(3) . . ? N1B Cu2A Zn1A 105.9(3) . . ? O3A Cu2A Zn1A 41.08(7) . . ? Cu1 Cu2A Zn1A 103.77(2) . . ? Cu1A Cu2A Zn1A 64.408(18) . . ? C4 N1 C3 109.6(3) . . ? C4 N1 C2 108.5(3) . . ? C3 N1 C2 110.4(3) . . ? C4 N1 Cu2 114.9(3) . . ? C3 N1 Cu2 110.2(3) . . ? C2 N1 Cu2 103.1(2) . . ? C8B N2 C8 118.7(12) . . ? C8 N2 C7 108.6(6) . . ? C8B N2 C7B 110.5(13) . . ? C8 N2 C6 113.5(5) . . ? C7 N2 C6 106.0(5) . . ? C8B N2 C6B 117.3(11) . . ? C7B N2 C6B 100.3(10) . . ? C8B N2 Cu1 115.9(10) . . ? C8 N2 Cu1 115.9(5) . . ? C7 N2 Cu1 109.8(4) . . ? C7B N2 Cu1 110.9(11) . . ? C6 N2 Cu1 102.5(3) . . ? C6B N2 Cu1 100.7(6) . . ? C8C N2A C6C 120.0(12) . . ? C8A N2A C7A 107.7(5) . . ? C6C N2A C7A 142.8(8) . . ? C8C N2A C7C 107.6(12) . . ? C6C N2A C7C 104.8(10) . . ? C8A N2A C6A 112.6(4) . . ? C7A N2A C6A 107.0(4) . . ? C8C N2A Cu1A 112.9(9) . . ? C8A N2A Cu1A 114.9(3) . . ? C6C N2A Cu1A 101.6(6) . . ? C7A N2A Cu1A 111.8(3) . . ? C7C N2A Cu1A 109.3(7) . . ? C6A N2A Cu1A 102.5(3) . . ? Cu1 O1 Cu1A 136.65(15) . . ? Cu1 O1 Cu2 96.75(12) . . ? Cu1A O1 Cu2 95.27(12) . . ? Cu1 O1 Cu2A 95.11(12) . . ? Cu1A O1 Cu2A 96.14(12) . . ? Cu2 O1 Cu2A 148.13(15) . . ? C1 O2 Cu2 111.4(3) . . ? C1 O2 Zn1A 119.0(2) . . ? Cu2 O2 Zn1A 105.20(12) . . ? C1 O2 Zn1 117.9(3) . . ? Cu2 O2 Zn1 99.25(11) . . ? Zn1A O2 Zn1 101.50(12) . . ? C5 O3 Cu1 109.5(4) . . ? C5B O3 Cu1 108.4(8) . . ? C5 O3 Zn1 115.3(3) . . ? C5B O3 Zn1 132.6(8) . . ? Cu1 O3 Zn1 109.61(14) . . ? C5 O3 Cu2 146.0(4) . . ? C5B O3 Cu2 124.1(7) . . ? Cu1 O3 Cu2 82.72(11) . . ? Zn1 O3 Cu2 88.04(10) . . ? C9 O4 Cu1 126.7(3) . . ? C9 O5 Zn1 119.5(3) . . ? C11 O6 Zn1 100.8(3) . . ? C13 O8 Cu2 127.0(3) . . ? C13 O9 Cu1A 125.7(3) . . ? H10G O10 H10H 114(6) . . ? H11A O11 H11B 100(5) . . ? H12G O12 H12H 108(5) . . ? C1A O2A Cu2A 110.7(2) . . ? C1A O2A Zn1 119.5(2) . . ? Cu2A O2A Zn1 106.95(12) . . ? C1A O2A Zn1A 116.9(2) . . ? Cu2A O2A Zn1A 98.51(12) . . ? Zn1 O2A Zn1A 101.86(12) . . ? C5A O3A Cu1A 110.3(3) . . ? C5A O3A Zn1A 121.0(2) . . ? Cu1A O3A Zn1A 107.40(13) . . ? C5A O3A Cu2A 140.2(3) . . ? Cu1A O3A Cu2A 82.68(10) . . ? Zn1A O3A Cu2A 87.57(10) . . ? C9A O4A Cu1A 121.4(3) . . ? C9A O4A Cu2 124.8(3) . . ? Cu1A O4A Cu2 75.34(8) . . ? C9A O5A Zn1A 120.0(3) . . ? C11A O6A Zn1A 114.3(3) . . ? C13A O8A Cu2A 126.7(3) . . ? C13A O9A Cu1 123.9(3) . . ? O5 Zn1 O3 93.55(12) . . ? O5 Zn1 O2A 93.71(11) . . ? O3 Zn1 O2A 119.13(11) . . ? O5 Zn1 O6 92.07(12) . . ? O3 Zn1 O6 138.98(12) . . ? O2A Zn1 O6 100.96(11) . . ? O5 Zn1 O2 170.93(11) . . ? O3 Zn1 O2 86.97(11) . . ? O2A Zn1 O2 78.18(11) . . ? O6 Zn1 O2 93.46(11) . . ? O6A Zn1A O3A 130.85(12) . . ? O6A Zn1A O5A 91.34(12) . . ? O3A Zn1A O5A 91.67(12) . . ? O6A Zn1A O2 106.76(11) . . ? O3A Zn1A O2 121.99(11) . . ? O5A Zn1A O2 93.36(11) . . ? O6A Zn1A O2A 97.52(11) . . ? O3A Zn1A O2A 87.36(11) . . ? O5A Zn1A O2A 169.08(11) . . ? O2 Zn1A O2A 78.02(10) . . ? O6A Zn1A Cu2A 129.69(9) . . ? O3A Zn1A Cu2A 51.34(8) . . ? O5A Zn1A Cu2A 135.96(8) . . ? O2 Zn1A Cu2A 89.33(7) . . ? O2A Zn1A Cu2A 38.61(7) . . ? 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 C1 C2 N1 44.9(5) . . . . ? O3 C5 C6 N2 56.2(8) . . . . ? O3 C5B C6B N2 -61.1(15) . . . . ? O2A C1A C2A N1A 44.1(10) . . . . ? C2B C1A C2A N1A -52.4(10) . . . . ? C3A N1A C2A C1A 76.8(15) . . . . ? C4A N1A C2A C1A -163.3(11) . . . . ? Cu2A N1A C2A C1A -41.3(9) . . . . ? C4B N1B C2B C1A 156.6(11) . . . . ? C3B N1B C2B C1A -81.4(16) . . . . ? Cu2A N1B C2B C1A 37.9(9) . . . . ? O2A C1A C2B N1B -47.0(11) . . . . ? C2A C1A C2B N1B 56.6(11) . . . . ? O3A C5A C6A N2A 51.5(6) . . . . ? C6C C5A C6A N2A -51.0(8) . . . . ? O3A C5A C6C N2A -45.1(13) . . . . ? C6A C5A C6C N2A 52.8(8) . . . . ? O3 Cu1 Cu2 O1 127.42(16) . . . . ? O9A Cu1 Cu2 O1 -54.53(16) . . . . ? N2 Cu1 Cu2 O1 -172.20(18) . . . . ? O4 Cu1 Cu2 O1 62.04(15) . . . . ? Cu2A Cu1 Cu2 O1 19.86(12) . . . . ? O3 Cu1 Cu2 O2 56.31(13) . . . . ? O1 Cu1 Cu2 O2 -71.11(15) . . . . ? O9A Cu1 Cu2 O2 -125.64(13) . . . . ? N2 Cu1 Cu2 O2 116.69(15) . . . . ? O4 Cu1 Cu2 O2 -9.07(12) . . . . ? Cu2A Cu1 Cu2 O2 -51.25(9) . . . . ? O3 Cu1 Cu2 O8 -122.44(14) . . . . ? O1 Cu1 Cu2 O8 110.14(15) . . . . ? O9A Cu1 Cu2 O8 55.61(13) . . . . ? N2 Cu1 Cu2 O8 -62.06(15) . . . . ? O4 Cu1 Cu2 O8 172.18(12) . . . . ? Cu2A Cu1 Cu2 O8 129.99(9) . . . . ? O3 Cu1 Cu2 N1 -44.30(19) . . . . ? O1 Cu1 Cu2 N1 -171.7(2) . . . . ? O9A Cu1 Cu2 N1 133.75(18) . . . . ? N2 Cu1 Cu2 N1 16.1(2) . . . . ? O4 Cu1 Cu2 N1 -109.68(18) . . . . ? Cu2A Cu1 Cu2 N1 -151.86(16) . . . . ? O3 Cu1 Cu2 O4A 162.08(14) . . . . ? O1 Cu1 Cu2 O4A 34.66(15) . . . . ? O9A Cu1 Cu2 O4A -19.87(14) . . . . ? N2 Cu1 Cu2 O4A -137.54(15) . . . . ? O4 Cu1 Cu2 O4A 96.70(12) . . . . ? Cu2A Cu1 Cu2 O4A 54.52(9) . . . . ? O1 Cu1 Cu2 O3 -127.42(16) . . . . ? O9A Cu1 Cu2 O3 178.05(15) . . . . ? N2 Cu1 Cu2 O3 60.38(16) . . . . ? O4 Cu1 Cu2 O3 -65.38(13) . . . . ? Cu2A Cu1 Cu2 O3 -107.57(11) . . . . ? O3 Cu1 Cu2 Cu1A 154.78(11) . . . . ? O1 Cu1 Cu2 Cu1A 27.36(12) . . . . ? O9A Cu1 Cu2 Cu1A -27.17(10) . . . . ? N2 Cu1 Cu2 Cu1A -144.84(13) . . . . ? O4 Cu1 Cu2 Cu1A 89.40(8) . . . . ? Cu2A Cu1 Cu2 Cu1A 47.216(18) . . . . ? O1 Cu2 Cu1A O3A -72.45(14) . . . . ? O2 Cu2 Cu1A O3A 4.28(12) . . . . ? O8 Cu2 Cu1A O3A -174.36(12) . . . . ? N1 Cu2 Cu1A O3A 101.35(18) . . . . ? O4A Cu2 Cu1A O3A 88.15(12) . . . . ? O3 Cu2 Cu1A O3A -81.30(11) . . . . ? Cu1 Cu2 Cu1A O3A -99.26(9) . . . . ? O2 Cu2 Cu1A O1 76.73(14) . . . . ? O8 Cu2 Cu1A O1 -101.91(14) . . . . ? N1 Cu2 Cu1A O1 173.8(2) . . . . ? O4A Cu2 Cu1A O1 160.60(14) . . . . ? O3 Cu2 Cu1A O1 -8.85(14) . . . . ? Cu1 Cu2 Cu1A O1 -26.81(11) . . . . ? O1 Cu2 Cu1A O9 104.72(14) . . . . ? O2 Cu2 Cu1A O9 -178.55(12) . . . . ? O8 Cu2 Cu1A O9 2.81(12) . . . . ? N1 Cu2 Cu1A O9 -81.48(18) . . . . ? O4A Cu2 Cu1A O9 -94.68(12) . . . . ? O3 Cu2 Cu1A O9 95.87(11) . . . . ? Cu1 Cu2 Cu1A O9 77.91(9) . . . . ? O1 Cu2 Cu1A N2A -175.2(2) . . . . ? O2 Cu2 Cu1A N2A -98.4(2) . . . . ? O8 Cu2 Cu1A N2A 82.9(2) . . . . ? N1 Cu2 Cu1A N2A -1.4(3) . . . . ? O4A Cu2 Cu1A N2A -14.6(2) . . . . ? O3 Cu2 Cu1A N2A 176.0(2) . . . . ? Cu1 Cu2 Cu1A N2A 158.0(2) . . . . ? O1 Cu2 Cu1A O4A -160.60(14) . . . . ? O2 Cu2 Cu1A O4A -83.87(12) . . . . ? O8 Cu2 Cu1A O4A 97.50(12) . . . . ? N1 Cu2 Cu1A O4A 13.20(18) . . . . ? O3 Cu2 Cu1A O4A -169.45(11) . . . . ? Cu1 Cu2 Cu1A O4A 172.59(9) . . . . ? O1 Cu2 Cu1A Cu2A -19.69(11) . . . . ? O2 Cu2 Cu1A Cu2A 57.04(8) . . . . ? O8 Cu2 Cu1A Cu2A -121.59(9) . . . . ? N1 Cu2 Cu1A Cu2A 154.11(16) . . . . ? O4A Cu2 Cu1A Cu2A 140.91(9) . . . . ? O3 Cu2 Cu1A Cu2A -28.54(8) . . . . ? Cu1 Cu2 Cu1A Cu2A -46.498(18) . . . . ? C3A N1A Cu2A O2A -95.0(7) . . . . ? C4A N1A Cu2A O2A 143.5(8) . . . . ? C2A N1A Cu2A O2A 23.1(7) . . . . ? C3A N1A Cu2A O8A 82.0(7) . . . . ? C4A N1A Cu2A O8A -39.5(8) . . . . ? C2A N1A Cu2A O8A -159.9(7) . . . . ? C3A N1A Cu2A N1B 15(4) . . . . ? C4A N1A Cu2A N1B -106(5) . . . . ? C2A N1A Cu2A N1B 133(5) . . . . ? C3A N1A Cu2A O3A -15.0(8) . . . . ? C4A N1A Cu2A O3A -136.5(8) . . . . ? C2A N1A Cu2A O3A 103.1(7) . . . . ? C3A N1A Cu2A Cu1 162.2(5) . . . . ? C4A N1A Cu2A Cu1 40.7(11) . . . . ? C2A N1A Cu2A Cu1 -79.7(8) . . . . ? C3A N1A Cu2A Cu1A 13.6(11) . . . . ? C4A N1A Cu2A Cu1A -107.9(8) . . . . ? C2A N1A Cu2A Cu1A 131.7(5) . . . . ? C3A N1A Cu2A Zn1A -58.0(8) . . . . ? C4A N1A Cu2A Zn1A -179.4(7) . . . . ? C2A N1A Cu2A Zn1A 60.2(7) . . . . ? C4B N1B Cu2A O2A -136.0(8) . . . . ? C2B N1B Cu2A O2A -16.8(7) . . . . ? C3B N1B Cu2A O2A 103.5(8) . . . . ? C4B N1B Cu2A O8A 41.0(8) . . . . ? C2B N1B Cu2A O8A 160.1(7) . . . . ? C3B N1B Cu2A O8A -79.6(8) . . . . ? C4B N1B Cu2A N1A 154(6) . . . . ? C2B N1B Cu2A N1A -86(5) . . . . ? C3B N1B Cu2A N1A 34(5) . . . . ? C4B N1B Cu2A O3A -54.8(8) . . . . ? C2B N1B Cu2A O3A 64.3(7) . . . . ? C3B N1B Cu2A O3A -175.4(7) . . . . ? C4B N1B Cu2A Cu1 116.1(8) . . . . ? C2B N1B Cu2A Cu1 -124.8(6) . . . . ? C3B N1B Cu2A Cu1 -4.5(12) . . . . ? C4B N1B Cu2A Cu1A -26.8(10) . . . . ? C2B N1B Cu2A Cu1A 92.3(7) . . . . ? C3B N1B Cu2A Cu1A -147.4(6) . . . . ? C4B N1B Cu2A Zn1A -96.4(8) . . . . ? C2B N1B Cu2A Zn1A 22.7(7) . . . . ? C3B N1B Cu2A Zn1A 143.0(7) . . . . ? O3 Cu1 Cu2A O1 -72.79(15) . . . . ? O9A Cu1 Cu2A O1 105.49(15) . . . . ? N2 Cu1 Cu2A O1 -176.2(3) . . . . ? O4 Cu1 Cu2A O1 -156.14(14) . . . . ? Cu2 Cu1 Cu2A O1 -19.52(12) . . . . ? O3 Cu1 Cu2A O2A 3.23(13) . . . . ? O1 Cu1 Cu2A O2A 76.02(15) . . . . ? O9A Cu1 Cu2A O2A -178.49(12) . . . . ? N2 Cu1 Cu2A O2A -100.2(2) . . . . ? O4 Cu1 Cu2A O2A -80.12(12) . . . . ? Cu2 Cu1 Cu2A O2A 56.50(9) . . . . ? O3 Cu1 Cu2A O8A -173.95(13) . . . . ? O1 Cu1 Cu2A O8A -101.16(15) . . . . ? O9A Cu1 Cu2A O8A 4.33(12) . . . . ? N2 Cu1 Cu2A O8A 82.7(2) . . . . ? O4 Cu1 Cu2A O8A 102.70(12) . . . . ? Cu2 Cu1 Cu2A O8A -120.68(9) . . . . ? O3 Cu1 Cu2A N1A 100.2(5) . . . . ? O1 Cu1 Cu2A N1A 173.0(5) . . . . ? O9A Cu1 Cu2A N1A -81.6(5) . . . . ? N2 Cu1 Cu2A N1A -3.2(5) . . . . ? O4 Cu1 Cu2A N1A 16.8(5) . . . . ? Cu2 Cu1 Cu2A N1A 153.4(5) . . . . ? O3 Cu1 Cu2A N1B 107.1(6) . . . . ? O1 Cu1 Cu2A N1B 179.9(6) . . . . ? O9A Cu1 Cu2A N1B -74.6(6) . . . . ? N2 Cu1 Cu2A N1B 3.7(6) . . . . ? O4 Cu1 Cu2A N1B 23.8(6) . . . . ? Cu2 Cu1 Cu2A N1B 160.4(6) . . . . ? O3 Cu1 Cu2A O3A -82.79(12) . . . . ? O1 Cu1 Cu2A O3A -10.00(14) . . . . ? O9A Cu1 Cu2A O3A 95.49(11) . . . . ? N2 Cu1 Cu2A O3A 173.8(2) . . . . ? O4 Cu1 Cu2A O3A -166.14(11) . . . . ? Cu2 Cu1 Cu2A O3A -29.52(8) . . . . ? O3 Cu1 Cu2A Cu1A -99.98(9) . . . . ? O1 Cu1 Cu2A Cu1A -27.19(12) . . . . ? O9A Cu1 Cu2A Cu1A 78.30(9) . . . . ? N2 Cu1 Cu2A Cu1A 156.6(2) . . . . ? O4 Cu1 Cu2A Cu1A 176.68(8) . . . . ? Cu2 Cu1 Cu2A Cu1A -46.708(17) . . . . ? O3 Cu1 Cu2A Zn1A -40.72(10) . . . . ? O1 Cu1 Cu2A Zn1A 32.07(12) . . . . ? O9A Cu1 Cu2A Zn1A 137.56(9) . . . . ? N2 Cu1 Cu2A Zn1A -144.1(2) . . . . ? O4 Cu1 Cu2A Zn1A -124.06(8) . . . . ? Cu2 Cu1 Cu2A Zn1A 12.55(2) . . . . ? O3A Cu1A Cu2A O1 128.79(15) . . . . ? O9 Cu1A Cu2A O1 -54.50(15) . . . . ? N2A Cu1A Cu2A O1 -173.72(17) . . . . ? O4A Cu1A Cu2A O1 56.34(14) . . . . ? Cu2 Cu1A Cu2A O1 19.85(11) . . . . ? O3A Cu1A Cu2A O2A 57.40(13) . . . . ? O1 Cu1A Cu2A O2A -71.38(14) . . . . ? O9 Cu1A Cu2A O2A -125.88(13) . . . . ? N2A Cu1A Cu2A O2A 114.89(14) . . . . ? O4A Cu1A Cu2A O2A -15.04(12) . . . . ? Cu2 Cu1A Cu2A O2A -51.53(8) . . . . ? O3A Cu1A Cu2A O8A -120.73(13) . . . . ? O1 Cu1A Cu2A O8A 110.48(14) . . . . ? O9 Cu1A Cu2A O8A 55.99(13) . . . . ? N2A Cu1A Cu2A O8A -63.24(15) . . . . ? O4A Cu1A Cu2A O8A 166.83(12) . . . . ? Cu2 Cu1A Cu2A O8A 130.34(9) . . . . ? O3A Cu1A Cu2A N1A -44.3(5) . . . . ? O1 Cu1A Cu2A N1A -173.1(5) . . . . ? O9 Cu1A Cu2A N1A 132.4(5) . . . . ? N2A Cu1A Cu2A N1A 13.2(5) . . . . ? O4A Cu1A Cu2A N1A -116.7(5) . . . . ? Cu2 Cu1A Cu2A N1A -153.2(5) . . . . ? O3A Cu1A Cu2A N1B -44.5(5) . . . . ? O1 Cu1A Cu2A N1B -173.3(5) . . . . ? O9 Cu1A Cu2A N1B 132.2(5) . . . . ? N2A Cu1A Cu2A N1B 13.0(5) . . . . ? O4A Cu1A Cu2A N1B -117.0(5) . . . . ? Cu2 Cu1A Cu2A N1B -153.5(4) . . . . ? O1 Cu1A Cu2A O3A -128.79(15) . . . . ? O9 Cu1A Cu2A O3A 176.71(14) . . . . ? N2A Cu1A Cu2A O3A 57.49(15) . . . . ? O4A Cu1A Cu2A O3A -72.44(13) . . . . ? Cu2 Cu1A Cu2A O3A -108.94(10) . . . . ? O3A Cu1A Cu2A Cu1 156.14(10) . . . . ? O1 Cu1A Cu2A Cu1 27.35(11) . . . . ? O9 Cu1A Cu2A Cu1 -27.15(10) . . . . ? N2A Cu1A Cu2A Cu1 -146.37(12) . . . . ? O4A Cu1A Cu2A Cu1 83.70(8) . . . . ? Cu2 Cu1A Cu2A Cu1 47.205(17) . . . . ? O3A Cu1A Cu2A Zn1A 43.90(10) . . . . ? O1 Cu1A Cu2A Zn1A -84.89(11) . . . . ? O9 Cu1A Cu2A Zn1A -139.39(10) . . . . ? N2A Cu1A Cu2A Zn1A 101.39(12) . . . . ? O4A Cu1A Cu2A Zn1A -28.54(8) . . . . ? Cu2 Cu1A Cu2A Zn1A -65.034(18) . . . . ? C1 C2 N1 C4 -167.3(4) . . . . ? C1 C2 N1 C3 72.6(4) . . . . ? C1 C2 N1 Cu2 -45.1(4) . . . . ? O2 Cu2 N1 C4 145.4(3) . . . . ? O8 Cu2 N1 C4 -36.3(3) . . . . ? O4A Cu2 N1 C4 53.0(3) . . . . ? O3 Cu2 N1 C4 -134.8(3) . . . . ? Cu1A Cu2 N1 C4 42.8(4) . . . . ? Cu1 Cu2 N1 C4 -106.4(3) . . . . ? O2 Cu2 N1 C3 -90.2(3) . . . . ? O8 Cu2 N1 C3 88.1(3) . . . . ? O4A Cu2 N1 C3 177.4(3) . . . . ? O3 Cu2 N1 C3 -10.4(3) . . . . ? Cu1A Cu2 N1 C3 167.2(2) . . . . ? Cu1 Cu2 N1 C3 18.0(4) . . . . ? O2 Cu2 N1 C2 27.6(3) . . . . ? O8 Cu2 N1 C2 -154.1(3) . . . . ? O4A Cu2 N1 C2 -64.8(3) . . . . ? O3 Cu2 N1 C2 107.5(3) . . . . ? Cu1A Cu2 N1 C2 -75.0(3) . . . . ? Cu1 Cu2 N1 C2 135.8(2) . . . . ? C5 C6 N2 C8B -157.2(12) . . . . ? C5 C6 N2 C8 83.8(8) . . . . ? C5 C6 N2 C7 -157.1(6) . . . . ? C5 C6 N2 C7B 90.4(16) . . . . ? C5 C6 N2 C6B 49.2(10) . . . . ? C5 C6 N2 Cu1 -41.9(6) . . . . ? C5B C6B N2 C8B -77.5(16) . . . . ? C5B C6B N2 C8 164.2(12) . . . . ? C5B C6B N2 C7 -86.7(13) . . . . ? C5B C6B N2 C7B 162.9(15) . . . . ? C5B C6B N2 C6 -47.5(9) . . . . ? C5B C6B N2 Cu1 49.2(11) . . . . ? O3 Cu1 N2 C8B 105.4(10) . . . . ? O1 Cu1 N2 C8B 40.7(12) . . . . ? O9A Cu1 N2 C8B -72.5(10) . . . . ? O4 Cu1 N2 C8B -165.3(10) . . . . ? Cu2A Cu1 N2 C8B -148.5(10) . . . . ? Cu2 Cu1 N2 C8B 59.2(10) . . . . ? O3 Cu1 N2 C8 -108.7(5) . . . . ? O1 Cu1 N2 C8 -173.5(6) . . . . ? O9A Cu1 N2 C8 73.4(5) . . . . ? O4 Cu1 N2 C8 -19.4(5) . . . . ? Cu2A Cu1 N2 C8 -2.6(6) . . . . ? Cu2 Cu1 N2 C8 -154.9(5) . . . . ? O3 Cu1 N2 C7 127.9(4) . . . . ? O1 Cu1 N2 C7 63.1(6) . . . . ? O9A Cu1 N2 C7 -50.1(4) . . . . ? O4 Cu1 N2 C7 -142.9(4) . . . . ? Cu2A Cu1 N2 C7 -126.0(4) . . . . ? Cu2 Cu1 N2 C7 81.7(4) . . . . ? O3 Cu1 N2 C7B -127.6(10) . . . . ? O1 Cu1 N2 C7B 167.6(11) . . . . ? O9A Cu1 N2 C7B 54.4(10) . . . . ? O4 Cu1 N2 C7B -38.4(10) . . . . ? Cu2A Cu1 N2 C7B -21.5(11) . . . . ? Cu2 Cu1 N2 C7B -173.8(10) . . . . ? O3 Cu1 N2 C6 15.5(3) . . . . ? O1 Cu1 N2 C6 -49.3(6) . . . . ? O9A Cu1 N2 C6 -162.5(3) . . . . ? O4 Cu1 N2 C6 104.7(3) . . . . ? Cu2A Cu1 N2 C6 121.6(3) . . . . ? Cu2 Cu1 N2 C6 -30.7(4) . . . . ? O3 Cu1 N2 C6B -22.2(6) . . . . ? O1 Cu1 N2 C6B -87.0(8) . . . . ? O9A Cu1 N2 C6B 159.9(6) . . . . ? O4 Cu1 N2 C6B 67.1(6) . . . . ? Cu2A Cu1 N2 C6B 83.9(6) . . . . ? Cu2 Cu1 N2 C6B -68.4(6) . . . . ? C5A C6C N2A C8C -80.8(16) . . . . ? C5A C6C N2A C8A 157.0(13) . . . . ? C5A C6C N2A C7A -109.1(11) . . . . ? C5A C6C N2A C7C 158.3(11) . . . . ? C5A C6C N2A C6A -52.0(8) . . . . ? C5A C6C N2A Cu1A 44.5(11) . . . . ? C5A C6A N2A C8C -153.6(10) . . . . ? C5A C6A N2A C8A 81.5(5) . . . . ? C5A C6A N2A C6C 51.7(8) . . . . ? C5A C6A N2A C7A -160.4(5) . . . . ? C5A C6A N2A C7C 104.3(14) . . . . ? C5A C6A N2A Cu1A -42.6(5) . . . . ? O3A Cu1A N2A C8C 101.9(11) . . . . ? O1 Cu1A N2A C8C 40.8(12) . . . . ? O9 Cu1A N2A C8C -74.6(11) . . . . ? O4A Cu1A N2A C8C -163.9(11) . . . . ? Cu2 Cu1A N2A C8C -152.1(10) . . . . ? Cu2A Cu1A N2A C8C 57.6(11) . . . . ? O3A Cu1A N2A C8A -101.6(4) . . . . ? O1 Cu1A N2A C8A -162.7(5) . . . . ? O9 Cu1A N2A C8A 81.8(4) . . . . ? O4A Cu1A N2A C8A -7.5(4) . . . . ? Cu2 Cu1A N2A C8A 4.4(5) . . . . ? Cu2A Cu1A N2A C8A -146.0(4) . . . . ? O3A Cu1A N2A C6C -27.9(7) . . . . ? O1 Cu1A N2A C6C -89.0(8) . . . . ? O9 Cu1A N2A C6C 155.5(7) . . . . ? O4A Cu1A N2A C6C 66.2(7) . . . . ? Cu2 Cu1A N2A C6C 78.0(7) . . . . ? Cu2A Cu1A N2A C6C -72.3(7) . . . . ? O3A Cu1A N2A C7A 135.2(4) . . . . ? O1 Cu1A N2A C7A 74.1(7) . . . . ? O9 Cu1A N2A C7A -41.3(4) . . . . ? O4A Cu1A N2A C7A -130.6(4) . . . . ? Cu2 Cu1A N2A C7A -118.8(4) . . . . ? Cu2A Cu1A N2A C7A 90.9(4) . . . . ? O3A Cu1A N2A C7C -138.3(9) . . . . ? O1 Cu1A N2A C7C 160.6(9) . . . . ? O9 Cu1A N2A C7C 45.1(9) . . . . ? O4A Cu1A N2A C7C -44.1(9) . . . . ? Cu2 Cu1A N2A C7C -32.3(9) . . . . ? Cu2A Cu1A N2A C7C 177.3(9) . . . . ? O3A Cu1A N2A C6A 20.9(3) . . . . ? O1 Cu1A N2A C6A -40.2(6) . . . . ? O9 Cu1A N2A C6A -155.7(3) . . . . ? O4A Cu1A N2A C6A 115.1(3) . . . . ? Cu2 Cu1A N2A C6A 126.9(3) . . . . ? Cu2A Cu1A N2A C6A -23.5(3) . . . . ? O3 Cu1 O1 Cu1A -146.4(2) . . . . ? O9A Cu1 O1 Cu1A 31.5(2) . . . . ? N2 Cu1 O1 Cu1A -81.4(5) . . . . ? O4 Cu1 O1 Cu1A 124.5(2) . . . . ? Cu2A Cu1 O1 Cu1A 104.6(2) . . . . ? Cu2 Cu1 O1 Cu1A -105.1(2) . . . . ? O3 Cu1 O1 Cu2 -41.36(13) . . . . ? O9A Cu1 O1 Cu2 136.56(12) . . . . ? N2 Cu1 O1 Cu2 23.7(5) . . . . ? O4 Cu1 O1 Cu2 -130.45(11) . . . . ? Cu2A Cu1 O1 Cu2 -150.37(17) . . . . ? O3 Cu1 O1 Cu2A 109.01(13) . . . . ? O9A Cu1 O1 Cu2A -73.07(13) . . . . ? N2 Cu1 O1 Cu2A 174.0(4) . . . . ? O4 Cu1 O1 Cu2A 19.92(12) . . . . ? Cu2 Cu1 O1 Cu2A 150.37(17) . . . . ? O3A Cu1A O1 Cu1 -144.5(2) . . . . ? O9 Cu1A O1 Cu1 32.1(2) . . . . ? N2A Cu1A O1 Cu1 -83.3(6) . . . . ? O4A Cu1A O1 Cu1 121.2(2) . . . . ? Cu2 Cu1A O1 Cu1 105.6(2) . . . . ? Cu2A Cu1A O1 Cu1 -104.2(2) . . . . ? O3A Cu1A O1 Cu2 109.87(12) . . . . ? O9 Cu1A O1 Cu2 -73.58(12) . . . . ? N2A Cu1A O1 Cu2 171.1(5) . . . . ? O4A Cu1A O1 Cu2 15.53(11) . . . . ? Cu2A Cu1A O1 Cu2 150.19(16) . . . . ? O3A Cu1A O1 Cu2A -40.33(12) . . . . ? O9 Cu1A O1 Cu2A 136.23(12) . . . . ? N2A Cu1A O1 Cu2A 20.9(5) . . . . ? O4A Cu1A O1 Cu2A -134.67(11) . . . . ? Cu2 Cu1A O1 Cu2A -150.19(16) . . . . ? O2 Cu2 O1 Cu1 114.28(12) . . . . ? O8 Cu2 O1 Cu1 -64.07(12) . . . . ? O4A Cu2 O1 Cu1 -153.27(11) . . . . ? O3 Cu2 O1 Cu1 33.29(10) . . . . ? Cu1A Cu2 O1 Cu1 -138.27(17) . . . . ? O2 Cu2 O1 Cu1A -107.45(12) . . . . ? O8 Cu2 O1 Cu1A 74.20(12) . . . . ? O4A Cu2 O1 Cu1A -15.00(11) . . . . ? O3 Cu2 O1 Cu1A 171.55(13) . . . . ? Cu1 Cu2 O1 Cu1A 138.27(17) . . . . ? O2 Cu2 O1 Cu2A 3.1(3) . . . . ? O8 Cu2 O1 Cu2A -175.2(3) . . . . ? O4A Cu2 O1 Cu2A 95.6(3) . . . . ? O3 Cu2 O1 Cu2A -77.8(3) . . . . ? Cu1A Cu2 O1 Cu2A 110.6(3) . . . . ? Cu1 Cu2 O1 Cu2A -111.1(3) . . . . ? O2A Cu2A O1 Cu1 -108.07(12) . . . . ? O8A Cu2A O1 Cu1 74.89(12) . . . . ? O3A Cu2A O1 Cu1 170.57(13) . . . . ? Cu1A Cu2A O1 Cu1 138.07(16) . . . . ? Zn1A Cu2A O1 Cu1 -146.19(12) . . . . ? O2A Cu2A O1 Cu1A 113.86(12) . . . . ? O8A Cu2A O1 Cu1A -63.17(12) . . . . ? O3A Cu2A O1 Cu1A 32.50(10) . . . . ? Cu1 Cu2A O1 Cu1A -138.07(16) . . . . ? Zn1A Cu2A O1 Cu1A 75.75(8) . . . . ? O2A Cu2A O1 Cu2 3.5(3) . . . . ? O8A Cu2A O1 Cu2 -173.5(3) . . . . ? O3A Cu2A O1 Cu2 -77.9(3) . . . . ? Cu1 Cu2A O1 Cu2 111.6(3) . . . . ? Cu1A Cu2A O1 Cu2 -110.4(3) . . . . ? Zn1A Cu2A O1 Cu2 -34.6(2) . . . . ? C2 C1 O2 Cu2 -19.9(4) . . . . ? C2 C1 O2 Zn1A 102.8(4) . . . . ? C2 C1 O2 Zn1 -133.7(3) . . . . ? O1 Cu2 O2 C1 178.0(3) . . . . ? N1 Cu2 O2 C1 -4.7(3) . . . . ? O4A Cu2 O2 C1 86.2(3) . . . . ? O3 Cu2 O2 C1 -109.7(3) . . . . ? Cu1A Cu2 O2 C1 137.1(3) . . . . ? Cu1 Cu2 O2 C1 -143.4(2) . . . . ? O1 Cu2 O2 Zn1A 47.68(13) . . . . ? N1 Cu2 O2 Zn1A -134.97(15) . . . . ? O4A Cu2 O2 Zn1A -44.06(12) . . . . ? O3 Cu2 O2 Zn1A 120.05(12) . . . . ? Cu1A Cu2 O2 Zn1A 6.77(12) . . . . ? Cu1 Cu2 O2 Zn1A 86.35(10) . . . . ? O1 Cu2 O2 Zn1 -57.00(12) . . . . ? N1 Cu2 O2 Zn1 120.34(14) . . . . ? O4A Cu2 O2 Zn1 -148.74(11) . . . . ? O3 Cu2 O2 Zn1 15.37(10) . . . . ? Cu1A Cu2 O2 Zn1 -97.91(9) . . . . ? Cu1 Cu2 O2 Zn1 -18.33(11) . . . . ? C6 C5 O3 C5B 50(2) . . . . ? C6 C5 O3 Cu1 -41.1(7) . . . . ? C6 C5 O3 Zn1 -165.2(5) . . . . ? C6 C5 O3 Cu2 65.5(10) . . . . ? C6B C5B O3 C5 -57(2) . . . . ? C6B C5B O3 Cu1 40.1(14) . . . . ? C6B C5B O3 Zn1 -101.8(13) . . . . ? C6B C5B O3 Cu2 133.7(9) . . . . ? O1 Cu1 O3 C5 179.4(4) . . . . ? N2 Cu1 O3 C5 14.4(4) . . . . ? O4 Cu1 O3 C5 -83.8(4) . . . . ? Cu2A Cu1 O3 C5 -140.0(4) . . . . ? Cu2 Cu1 O3 C5 147.3(4) . . . . ? O1 Cu1 O3 C5B 155.7(7) . . . . ? N2 Cu1 O3 C5B -9.3(7) . . . . ? O4 Cu1 O3 C5B -107.5(7) . . . . ? Cu2A Cu1 O3 C5B -163.7(7) . . . . ? Cu2 Cu1 O3 C5B 123.6(7) . . . . ? O1 Cu1 O3 Zn1 -53.14(14) . . . . ? N2 Cu1 O3 Zn1 141.84(16) . . . . ? O4 Cu1 O3 Zn1 43.65(14) . . . . ? Cu2A Cu1 O3 Zn1 -12.55(14) . . . . ? Cu2 Cu1 O3 Zn1 -85.29(12) . . . . ? O1 Cu1 O3 Cu2 32.15(10) . . . . ? N2 Cu1 O3 Cu2 -132.87(12) . . . . ? O4 Cu1 O3 Cu2 128.94(9) . . . . ? Cu2A Cu1 O3 Cu2 72.74(7) . . . . ? O1 Cu2 O3 C5 -147.8(7) . . . . ? O2 Cu2 O3 C5 119.8(6) . . . . ? O8 Cu2 O3 C5 -59.9(6) . . . . ? N1 Cu2 O3 C5 36.8(7) . . . . ? O4A Cu2 O3 C5 -170.8(6) . . . . ? Cu1A Cu2 O3 C5 -141.5(6) . . . . ? Cu1 Cu2 O3 C5 -114.4(7) . . . . ? O1 Cu2 O3 C5B -140.7(10) . . . . ? O2 Cu2 O3 C5B 126.9(10) . . . . ? O8 Cu2 O3 C5B -52.8(10) . . . . ? N1 Cu2 O3 C5B 43.9(10) . . . . ? O4A Cu2 O3 C5B -163.7(10) . . . . ? Cu1A Cu2 O3 C5B -134.5(10) . . . . ? Cu1 Cu2 O3 C5B -107.3(10) . . . . ? O1 Cu2 O3 Cu1 -33.35(10) . . . . ? O2 Cu2 O3 Cu1 -125.82(12) . . . . ? O8 Cu2 O3 Cu1 54.54(12) . . . . ? N1 Cu2 O3 Cu1 151.18(12) . . . . ? O4A Cu2 O3 Cu1 -56.4(3) . . . . ? Cu1A Cu2 O3 Cu1 -27.13(11) . . . . ? O1 Cu2 O3 Zn1 76.70(11) . . . . ? O2 Cu2 O3 Zn1 -15.76(11) . . . . ? O8 Cu2 O3 Zn1 164.60(11) . . . . ? N1 Cu2 O3 Zn1 -98.77(13) . . . . ? O4A Cu2 O3 Zn1 53.7(4) . . . . ? Cu1A Cu2 O3 Zn1 82.93(9) . . . . ? Cu1 Cu2 O3 Zn1 110.06(13) . . . . ? O5 C9 O4 Cu1 -47.3(6) . . . . ? C10 C9 O4 Cu1 134.9(3) . . . . ? O3 Cu1 O4 C9 17.6(3) . . . . ? O1 Cu1 O4 C9 103.0(3) . . . . ? O9A Cu1 O4 C9 -162.3(3) . . . . ? N2 Cu1 O4 C9 -69.8(3) . . . . ? Cu2A Cu1 O4 C9 119.1(3) . . . . ? Cu2 Cu1 O4 C9 66.6(3) . . . . ? O4 C9 O5 Zn1 2.4(6) . . . . ? C10 C9 O5 Zn1 -179.8(3) . . . . ? O7 C11 O6 Zn1 0.1(5) . . . . ? C12 C11 O6 Zn1 178.6(3) . . . . ? O9 C13 O8 Cu2 2.6(6) . . . . ? C14 C13 O8 Cu2 -177.3(3) . . . . ? O1 Cu2 O8 C13 -44.8(3) . . . . ? N1 Cu2 O8 C13 138.0(3) . . . . ? O4A Cu2 O8 C13 46.9(3) . . . . ? O3 Cu2 O8 C13 -117.2(3) . . . . ? Cu1A Cu2 O8 C13 -3.6(3) . . . . ? Cu1 Cu2 O8 C13 -83.1(3) . . . . ? O8 C13 O9 Cu1A 1.8(6) . . . . ? C14 C13 O9 Cu1A -178.3(3) . . . . ? O1 Cu1A O9 C13 37.5(3) . . . . ? N2A Cu1A O9 C13 -155.8(3) . . . . ? O4A Cu1A O9 C13 -56.6(3) . . . . ? Cu2 Cu1A O9 C13 -3.3(3) . . . . ? Cu2A Cu1A O9 C13 70.6(3) . . . . ? C2A C1A O2A Cu2A -23.8(5) . . . . ? C2B C1A O2A Cu2A 29.4(5) . . . . ? C2A C1A O2A Zn1 101.0(5) . . . . ? C2B C1A O2A Zn1 154.3(4) . . . . ? C2A C1A O2A Zn1A -135.5(4) . . . . ? C2B C1A O2A Zn1A -82.2(5) . . . . ? O1 Cu2A O2A C1A 179.7(3) . . . . ? N1A Cu2A O2A C1A -0.4(4) . . . . ? N1B Cu2A O2A C1A -7.2(4) . . . . ? O3A Cu2A O2A C1A -106.8(3) . . . . ? Cu1 Cu2A O2A C1A 139.1(2) . . . . ? Cu1A Cu2A O2A C1A -141.1(2) . . . . ? O1 Cu2A O2A Zn1 48.00(13) . . . . ? N1A Cu2A O2A Zn1 -132.1(4) . . . . ? N1B Cu2A O2A Zn1 -138.9(4) . . . . ? O3A Cu2A O2A Zn1 121.49(13) . . . . ? Cu1 Cu2A O2A Zn1 7.40(12) . . . . ? Cu1A Cu2A O2A Zn1 87.21(11) . . . . ? Zn1A Cu2A O2A Zn1 105.24(15) . . . . ? O1 Cu2A O2A Zn1A -57.23(12) . . . . ? N1A Cu2A O2A Zn1A 122.7(4) . . . . ? N1B Cu2A O2A Zn1A 115.8(4) . . . . ? O3A Cu2A O2A Zn1A 16.25(10) . . . . ? Cu1 Cu2A O2A Zn1A -97.84(9) . . . . ? Cu1A Cu2A O2A Zn1A -18.03(11) . . . . ? C6A C5A O3A Cu1A -32.2(5) . . . . ? C6C C5A O3A Cu1A 19.5(8) . . . . ? C6A C5A O3A Zn1A -158.8(3) . . . . ? C6C C5A O3A Zn1A -107.0(7) . . . . ? C6A C5A O3A Cu2A 71.2(6) . . . . ? C6C C5A O3A Cu2A 122.9(7) . . . . ? N2A Cu1A O3A C5A 5.5(3) . . . . ? O4A Cu1A O3A C5A -93.5(3) . . . . ? Cu2 Cu1A O3A C5A -147.2(2) . . . . ? Cu2A Cu1A O3A C5A 141.1(3) . . . . ? O1 Cu1A O3A Zn1A -53.59(13) . . . . ? N2A Cu1A O3A Zn1A 139.31(15) . . . . ? O4A Cu1A O3A Zn1A 40.28(13) . . . . ? Cu2 Cu1A O3A Zn1A -13.42(12) . . . . ? Cu2A Cu1A O3A Zn1A -85.13(12) . . . . ? O1 Cu1A O3A Cu2A 31.54(9) . . . . ? N2A Cu1A O3A Cu2A -135.57(12) . . . . ? O4A Cu1A O3A Cu2A 125.40(9) . . . . ? Cu2 Cu1A O3A Cu2A 71.70(7) . . . . ? O1 Cu2A O3A C5A -146.0(4) . . . . ? O2A Cu2A O3A C5A 122.1(4) . . . . ? O8A Cu2A O3A C5A -57.8(4) . . . . ? N1A Cu2A O3A C5A 39.0(5) . . . . ? N1B Cu2A O3A C5A 35.3(5) . . . . ? Cu1 Cu2A O3A C5A -139.0(4) . . . . ? Cu1A Cu2A O3A C5A -113.1(4) . . . . ? Zn1A Cu2A O3A C5A 139.0(4) . . . . ? O1 Cu2A O3A Cu1A -32.82(10) . . . . ? O2A Cu2A O3A Cu1A -124.73(12) . . . . ? O8A Cu2A O3A Cu1A 55.34(12) . . . . ? N1A Cu2A O3A Cu1A 152.2(3) . . . . ? N1B Cu2A O3A Cu1A 148.4(3) . . . . ? Cu1 Cu2A O3A Cu1A -25.84(11) . . . . ? Zn1A Cu2A O3A Cu1A -107.89(12) . . . . ? O1 Cu2A O3A Zn1A 75.07(11) . . . . ? O2A Cu2A O3A Zn1A -16.84(11) . . . . ? O8A Cu2A O3A Zn1A 163.22(11) . . . . ? N1A Cu2A O3A Zn1A -100.0(3) . . . . ? N1B Cu2A O3A Zn1A -103.7(3) . . . . ? Cu1 Cu2A O3A Zn1A 82.05(9) . . . . ? Cu1A Cu2A O3A Zn1A 107.89(12) . . . . ? O5A C9A O4A Cu1A -48.5(5) . . . . ? C10A C9A O4A Cu1A 132.3(3) . . . . ? O5A C9A O4A Cu2 45.0(5) . . . . ? C10A C9A O4A Cu2 -134.1(3) . . . . ? O3A Cu1A O4A C9A 22.7(3) . . . . ? O1 Cu1A O4A C9A 109.1(3) . . . . ? O9 Cu1A O4A C9A -157.3(3) . . . . ? N2A Cu1A O4A C9A -64.8(3) . . . . ? Cu2 Cu1A O4A C9A 122.1(3) . . . . ? Cu2A Cu1A O4A C9A 75.1(3) . . . . ? O3A Cu1A O4A Cu2 -99.35(10) . . . . ? O1 Cu1A O4A Cu2 -12.99(10) . . . . ? O9 Cu1A O4A Cu2 80.61(10) . . . . ? N2A Cu1A O4A Cu2 173.13(11) . . . . ? Cu2A Cu1A O4A Cu2 -46.96(9) . . . . ? O1 Cu2 O4A C9A -105.3(3) . . . . ? O2 Cu2 O4A C9A -15.5(3) . . . . ? O8 Cu2 O4A C9A 164.6(3) . . . . ? N1 Cu2 O4A C9A 69.9(3) . . . . ? O3 Cu2 O4A C9A -83.4(5) . . . . ? Cu1A Cu2 O4A C9A -118.2(3) . . . . ? Cu1 Cu2 O4A C9A -127.4(3) . . . . ? O1 Cu2 O4A Cu1A 12.92(10) . . . . ? O2 Cu2 O4A Cu1A 102.73(10) . . . . ? O8 Cu2 O4A Cu1A -77.17(10) . . . . ? N1 Cu2 O4A Cu1A -171.83(11) . . . . ? O3 Cu2 O4A Cu1A 34.8(3) . . . . ? Cu1 Cu2 O4A Cu1A -9.15(11) . . . . ? O4A C9A O5A Zn1A -0.5(6) . . . . ? C10A C9A O5A Zn1A 178.7(3) . . . . ? O7A C11A O6A Zn1A -15.4(6) . . . . ? C12A C11A O6A Zn1A 163.9(3) . . . . ? O9A C13A O8A Cu2A -5.2(7) . . . . ? C14A C13A O8A Cu2A 174.2(3) . . . . ? O1 Cu2A O8A C13A -42.6(4) . . . . ? N1A Cu2A O8A C13A 137.7(5) . . . . ? N1B Cu2A O8A C13A 144.5(5) . . . . ? O3A Cu2A O8A C13A -116.1(4) . . . . ? Cu1 Cu2A O8A C13A -1.4(3) . . . . ? Cu1A Cu2A O8A C13A -81.2(3) . . . . ? Zn1A Cu2A O8A C13A -100.7(3) . . . . ? O8A C13A O9A Cu1 11.7(6) . . . . ? C14A C13A O9A Cu1 -167.7(3) . . . . ? O1 Cu1 O9A C13A 32.0(3) . . . . ? N2 Cu1 O9A C13A -163.2(3) . . . . ? O4 Cu1 O9A C13A -64.9(3) . . . . ? Cu2A Cu1 O9A C13A -9.0(3) . . . . ? Cu2 Cu1 O9A C13A 65.1(3) . . . . ? C9 O5 Zn1 O3 55.8(3) . . . . ? C9 O5 Zn1 O2A -63.7(3) . . . . ? C9 O5 Zn1 O6 -164.8(3) . . . . ? C5 O3 Zn1 O5 49.1(5) . . . . ? C5B O3 Zn1 O5 66.5(9) . . . . ? Cu1 O3 Zn1 O5 -75.02(15) . . . . ? Cu2 O3 Zn1 O5 -156.57(10) . . . . ? C5 O3 Zn1 O2A 145.4(5) . . . . ? C5B O3 Zn1 O2A 162.8(9) . . . . ? Cu1 O3 Zn1 O2A 21.23(19) . . . . ? Cu2 O3 Zn1 O2A -60.33(13) . . . . ? C5 O3 Zn1 O6 -48.2(5) . . . . ? C5B O3 Zn1 O6 -30.7(9) . . . . ? Cu1 O3 Zn1 O6 -172.29(13) . . . . ? Cu2 O3 Zn1 O6 106.15(16) . . . . ? C5 O3 Zn1 O2 -140.0(5) . . . . ? C5B O3 Zn1 O2 -122.5(9) . . . . ? Cu1 O3 Zn1 O2 95.91(14) . . . . ? Cu2 O3 Zn1 O2 14.35(10) . . . . ? C1A O2A Zn1 O5 -48.5(3) . . . . ? Cu2A O2A Zn1 O5 78.11(14) . . . . ? Zn1A O2A Zn1 O5 -179.06(12) . . . . ? C1A O2A Zn1 O3 -144.7(3) . . . . ? Cu2A O2A Zn1 O3 -18.05(18) . . . . ? Zn1A O2A Zn1 O3 84.79(14) . . . . ? C1A O2A Zn1 O6 44.3(3) . . . . ? Cu2A O2A Zn1 O6 170.94(12) . . . . ? Zn1A O2A Zn1 O6 -86.22(12) . . . . ? C1A O2A Zn1 O2 135.6(3) . . . . ? Cu2A O2A Zn1 O2 -97.77(13) . . . . ? Zn1A O2A Zn1 O2 5.06(11) . . . . ? C11 O6 Zn1 O5 -91.4(3) . . . . ? C11 O6 Zn1 O3 6.4(3) . . . . ? C11 O6 Zn1 O2A 174.4(3) . . . . ? C11 O6 Zn1 O2 95.8(3) . . . . ? C1 O2 Zn1 O3 102.3(3) . . . . ? Cu2 O2 Zn1 O3 -18.03(12) . . . . ? Zn1A O2 Zn1 O3 -125.74(12) . . . . ? C1 O2 Zn1 O2A -137.1(3) . . . . ? Cu2 O2 Zn1 O2A 102.57(12) . . . . ? Zn1A O2 Zn1 O2A -5.14(11) . . . . ? C1 O2 Zn1 O6 -36.6(3) . . . . ? Cu2 O2 Zn1 O6 -156.95(12) . . . . ? Zn1A O2 Zn1 O6 95.34(12) . . . . ? C11A O6A Zn1A O3A 6.8(3) . . . . ? C11A O6A Zn1A O5A -86.6(3) . . . . ? C11A O6A Zn1A O2 179.5(3) . . . . ? C11A O6A Zn1A O2A 99.8(3) . . . . ? C11A O6A Zn1A Cu2A 76.0(3) . . . . ? C5A O3A Zn1A O6A -37.7(4) . . . . ? Cu1A O3A Zn1A O6A -165.52(12) . . . . ? Cu2A O3A Zn1A O6A 112.92(14) . . . . ? C5A O3A Zn1A O5A 55.5(3) . . . . ? Cu1A O3A Zn1A O5A -72.31(14) . . . . ? Cu2A O3A Zn1A O5A -153.86(10) . . . . ? C5A O3A Zn1A O2 150.5(3) . . . . ? Cu1A O3A Zn1A O2 22.70(18) . . . . ? Cu2A O3A Zn1A O2 -58.85(14) . . . . ? C5A O3A Zn1A O2A -135.4(3) . . . . ? Cu1A O3A Zn1A O2A 96.81(13) . . . . ? Cu2A O3A Zn1A O2A 15.25(9) . . . . ? C5A O3A Zn1A Cu2A -150.6(3) . . . . ? Cu1A O3A Zn1A Cu2A 81.55(12) . . . . ? C9A O5A Zn1A O6A -166.9(3) . . . . ? C9A O5A Zn1A O3A 62.1(3) . . . . ? C9A O5A Zn1A O2 -60.0(3) . . . . ? C9A O5A Zn1A O2A -22.6(8) . . . . ? C9A O5A Zn1A Cu2A 32.5(4) . . . . ? C1 O2 Zn1A O6A 41.9(3) . . . . ? Cu2 O2 Zn1A O6A 167.67(12) . . . . ? Zn1 O2 Zn1A O6A -89.32(13) . . . . ? C1 O2 Zn1A O3A -144.5(3) . . . . ? Cu2 O2 Zn1A O3A -18.82(18) . . . . ? Zn1 O2 Zn1A O3A 84.19(15) . . . . ? C1 O2 Zn1A O5A -50.5(3) . . . . ? Cu2 O2 Zn1A O5A 75.25(13) . . . . ? Zn1 O2 Zn1A O5A 178.27(12) . . . . ? C1 O2 Zn1A O2A 136.3(3) . . . . ? Cu2 O2 Zn1A O2A -97.98(13) . . . . ? Zn1 O2 Zn1A O2A 5.03(11) . . . . ? C1 O2 Zn1A Cu2A 173.5(3) . . . . ? Cu2 O2 Zn1A Cu2A -60.76(10) . . . . ? Zn1 O2 Zn1A Cu2A 42.25(9) . . . . ? C1A O2A Zn1A O6A -31.6(3) . . . . ? Cu2A O2A Zn1A O6A -150.10(12) . . . . ? Zn1 O2A Zn1A O6A 100.47(12) . . . . ? C1A O2A Zn1A O3A 99.2(3) . . . . ? Cu2A O2A Zn1A O3A -19.22(12) . . . . ? Zn1 O2A Zn1A O3A -128.65(12) . . . . ? C1A O2A Zn1A O5A -175.7(5) . . . . ? Cu2A O2A Zn1A O5A 65.9(6) . . . . ? Zn1 O2A Zn1A O5A -43.5(6) . . . . ? C1A O2A Zn1A O2 -137.3(3) . . . . ? Cu2A O2A Zn1A O2 104.28(12) . . . . ? Zn1 O2A Zn1A O2 -5.15(11) . . . . ? C1A O2A Zn1A Cu2A 118.5(3) . . . . ? Zn1 O2A Zn1A Cu2A -109.43(15) . . . . ? O1 Cu2A Zn1A O6A 154.84(14) . . . . ? O2A Cu2A Zn1A O6A 39.97(16) . . . . ? O8A Cu2A Zn1A O6A -138.75(16) . . . . ? N1A Cu2A Zn1A O6A -22.1(4) . . . . ? N1B Cu2A Zn1A O6A -29.3(4) . . . . ? O3A Cu2A Zn1A O6A -115.13(15) . . . . ? Cu1 Cu2A Zn1A O6A 132.24(11) . . . . ? Cu1A Cu2A Zn1A O6A -159.37(11) . . . . ? O1 Cu2A Zn1A O3A -90.03(13) . . . . ? O2A Cu2A Zn1A O3A 155.09(15) . . . . ? O8A Cu2A Zn1A O3A -23.63(15) . . . . ? N1A Cu2A Zn1A O3A 93.1(4) . . . . ? N1B Cu2A Zn1A O3A 85.8(4) . . . . ? Cu1 Cu2A Zn1A O3A -112.63(10) . . . . ? Cu1A Cu2A Zn1A O3A -44.25(10) . . . . ? O1 Cu2A Zn1A O5A -50.72(15) . . . . ? O2A Cu2A Zn1A O5A -165.60(17) . . . . ? O8A Cu2A Zn1A O5A 15.69(17) . . . . ? N1A Cu2A Zn1A O5A 132.4(4) . . . . ? N1B Cu2A Zn1A O5A 125.1(4) . . . . ? O3A Cu2A Zn1A O5A 39.31(15) . . . . ? Cu1 Cu2A Zn1A O5A -73.32(12) . . . . ? Cu1A Cu2A Zn1A O5A -4.94(12) . . . . ? O1 Cu2A Zn1A O2 43.43(12) . . . . ? O2A Cu2A Zn1A O2 -71.45(14) . . . . ? O8A Cu2A Zn1A O2 109.83(14) . . . . ? N1A Cu2A Zn1A O2 -133.5(4) . . . . ? N1B Cu2A Zn1A O2 -140.8(4) . . . . ? O3A Cu2A Zn1A O2 133.46(13) . . . . ? Cu1 Cu2A Zn1A O2 20.83(8) . . . . ? Cu1A Cu2A Zn1A O2 89.21(8) . . . . ? O1 Cu2A Zn1A O2A 114.88(15) . . . . ? O8A Cu2A Zn1A O2A -178.72(17) . . . . ? N1A Cu2A Zn1A O2A -62.0(4) . . . . ? N1B Cu2A Zn1A O2A -69.3(4) . . . . ? O3A Cu2A Zn1A O2A -155.09(15) . . . . ? Cu1 Cu2A Zn1A O2A 92.28(12) . . . . ? Cu1A Cu2A Zn1A O2A 160.66(12) . . . . ? 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 O10 H10G O12 0.89(2) 1.94(2) 2.823(5) 174(6) 2_666 O10 H10H O8 0.92(2) 1.91(2) 2.823(5) 172(6) 2_666 O11 H11A O6A 0.820(19) 2.03(3) 2.787(5) 153(5) 2_665 O11 H11B O6 0.827(19) 2.03(2) 2.843(4) 168(6) 2_665 O12 H12G O11 0.816(19) 2.03(2) 2.839(5) 170(6) 2_666 O12 H12H O7 0.836(19) 1.99(3) 2.787(5) 158(5) 2_566 _diffrn_measured_fraction_theta_max 0.919 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.600 _refine_diff_density_min -0.760 _refine_diff_density_rms 0.112