# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 1145/234 data_roy _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H34 Cu2 N2 O8' _chemical_formula_weight 629.63 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Cu' 'Cu' 0.3201 1.2651 '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' '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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 12.783(2) _cell_length_b 28.839(5) _cell_length_c 7.3919(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2724.9(7) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 23 _cell_measurement_theta_min 12.81 _cell_measurement_theta_max 14.78 _exptl_crystal_description plate _exptl_crystal_colour green _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.535 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1304 _exptl_absorpt_coefficient_mu 1.612 _exptl_absorpt_correction_type 'psi scans' _exptl_absorpt_correction_T_min 0.7057 _exptl_absorpt_correction_T_max 0.8554 _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.61079 _diffrn_radiation_type ? _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku AFC7S Diffractometer' _diffrn_measurement_method '\w/2\q' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 6112 _diffrn_reflns_av_R_equivalents 0.0330 _diffrn_reflns_av_sigmaI/netI 0.0768 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.65 _diffrn_reflns_theta_max 26.01 _reflns_number_total 5339 _reflns_number_gt 4380 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'MSC Diffractometer control' _computing_cell_refinement ' as above' _computing_data_reduction 'texsan' _computing_structure_solution 'SIR' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Water hydrogens were placed from difference syntheses and fixed to ride on their parent atoms. All other hydrogens were placed in calculated positions and in riding modes. 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 w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+1.0708P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.006(17) _refine_ls_number_reflns 5339 _refine_ls_number_parameters 347 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0684 _refine_ls_R_factor_gt 0.0375 _refine_ls_wR_factor_ref 0.0981 _refine_ls_wR_factor_gt 0.0890 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu -0.19277(4) -0.093010(16) -0.02631(6) 0.01371(12) Uani 1 d . . . Cu2 Cu 0.11044(4) -0.080436(18) 0.12713(7) 0.01723(13) Uani 1 d . . . O1 O -0.2573(3) -0.04555(10) -0.5102(4) 0.0205(7) Uani 1 d . . . O2 O -0.2317(2) -0.05130(10) -0.2162(4) 0.0173(7) Uani 1 d . . . O3 O -0.1581(2) -0.13517(9) 0.1637(4) 0.0156(6) Uani 1 d . . . O4 O -0.1957(3) -0.04067(9) 0.1377(4) 0.0204(6) Uani 1 d . . . H1 H -0.2022 -0.0119 0.1080 0.024 Uiso 1 d R . . H2 H -0.2324 -0.0473 0.2517 0.024 Uiso 1 d R . . O5 O -0.0079(2) -0.10573(11) -0.3552(4) 0.0227(7) Uani 1 d . . . O6 O 0.0084(2) -0.09569(11) -0.0587(4) 0.0178(6) Uani 1 d . . . O7 O 0.2072(2) -0.06024(11) 0.3014(4) 0.0250(7) Uani 1 d . . . O8 O 0.0012(2) -0.08352(12) 0.3038(4) 0.0248(7) Uani 1 d . . . H3 H -0.0606 -0.1003 0.2754 0.030 Uiso 1 d R . . H4 H -0.0053 -0.0880 0.4175 0.030 Uiso 1 d R . . N1 N -0.2133(3) -0.14012(11) -0.2071(5) 0.0140(7) Uani 1 d . . . N2 N 0.2081(3) -0.08266(13) -0.0677(5) 0.0191(8) Uani 1 d . . . C1 C -0.2451(3) -0.06956(13) -0.3724(6) 0.0138(8) Uani 1 d . . . C2 C -0.2531(3) -0.12259(14) -0.3806(6) 0.0139(8) Uani 1 d . . . H2A H -0.2075 -0.1343 -0.4806 0.017 Uiso 1 calc R . . C3 C -0.3663(3) -0.13848(15) -0.4148(6) 0.0173(9) Uani 1 d . . . H3A H -0.3686 -0.1726 -0.3918 0.021 Uiso 1 calc R . . C4 C -0.3971(4) -0.13094(15) -0.6136(6) 0.0231(9) Uani 1 d . . . H4A H -0.3992 -0.0972 -0.6385 0.028 Uiso 1 calc R . . H4B H -0.3427 -0.1447 -0.6922 0.028 Uiso 1 calc R . . C5 C -0.5032(4) -0.15207(19) -0.6629(8) 0.0371(14) Uani 1 d . . . H5A H -0.5040 -0.1849 -0.6290 0.056 Uiso 1 calc R . . H5B H -0.5147 -0.1492 -0.7935 0.056 Uiso 1 calc R . . H5C H -0.5588 -0.1357 -0.5978 0.056 Uiso 1 calc R . . C6 C -0.4424(4) -0.11585(17) -0.2833(7) 0.0257(10) Uani 1 d . . . H6A H -0.4447 -0.0824 -0.3056 0.038 Uiso 1 calc R . . H6B H -0.4193 -0.1216 -0.1589 0.038 Uiso 1 calc R . . H6C H -0.5124 -0.1290 -0.3008 0.038 Uiso 1 calc R . . C7 C -0.1800(3) -0.18178(14) -0.1940(6) 0.0175(9) Uani 1 d . . . H7 H -0.1852 -0.2009 -0.2981 0.021 Uiso 1 calc R . . C8 C -0.1349(3) -0.20198(14) -0.0326(6) 0.0175(9) Uani 1 d . . . C9 C -0.1233(3) -0.17779(14) 0.1348(6) 0.0167(9) Uani 1 d . . . C10 C -0.0729(4) -0.20084(16) 0.2756(6) 0.0233(10) Uani 1 d . . . H10 H -0.0655 -0.1856 0.3888 0.028 Uiso 1 calc R . . C11 C -0.0334(4) -0.24514(17) 0.2560(7) 0.0283(11) Uani 1 d . . . H11 H 0.0017 -0.2595 0.3545 0.034 Uiso 1 calc R . . C12 C -0.0447(4) -0.26898(16) 0.0929(7) 0.0305(12) Uani 1 d . . . H12 H -0.0183 -0.2996 0.0792 0.037 Uiso 1 calc R . . C13 C -0.0950(4) -0.24713(14) -0.0475(7) 0.0234(10) Uani 1 d . . . H13 H -0.1031 -0.2632 -0.1588 0.028 Uiso 1 calc R . . C14 C 0.0461(3) -0.10089(15) -0.2195(6) 0.0161(9) Uani 1 d . . . C15 C 0.1663(3) -0.10219(15) -0.2351(6) 0.0185(10) Uani 1 d . . . H15 H 0.1889 -0.0826 -0.3397 0.022 Uiso 1 calc R . . C16 C 0.2062(4) -0.15242(16) -0.2622(7) 0.0272(11) Uani 1 d . . . H16 H 0.2843 -0.1511 -0.2589 0.033 Uiso 1 calc R . . C17 C 0.1754(5) -0.16980(19) -0.4521(8) 0.0408(14) Uani 1 d . . . H17A H 0.0985 -0.1738 -0.4563 0.049 Uiso 1 calc R . . H17B H 0.1943 -0.1457 -0.5418 0.049 Uiso 1 calc R . . C18 C 0.2266(5) -0.2152(2) -0.5074(9) 0.0489(16) Uani 1 d . . . H18A H 0.3027 -0.2124 -0.4961 0.073 Uiso 1 calc R . . H18B H 0.2085 -0.2223 -0.6331 0.073 Uiso 1 calc R . . H18C H 0.2017 -0.2402 -0.4285 0.073 Uiso 1 calc R . . C19 C 0.1730(4) -0.18410(17) -0.1123(9) 0.0383(13) Uani 1 d . . . H19A H 0.0965 -0.1863 -0.1103 0.058 Uiso 1 calc R . . H19B H 0.1978 -0.1718 0.0036 0.058 Uiso 1 calc R . . H19C H 0.2029 -0.2150 -0.1320 0.058 Uiso 1 calc R . . C20 C 0.3022(4) -0.06589(14) -0.0620(6) 0.0204(9) Uani 1 d . . . H20 H 0.3414 -0.0661 -0.1712 0.024 Uiso 1 calc R . . C21 C 0.3515(3) -0.04711(15) 0.0957(6) 0.0197(9) Uani 1 d . . . C22 C 0.3032(4) -0.04643(14) 0.2689(6) 0.0197(9) Uani 1 d . . . C23 C 0.3636(4) -0.03000(16) 0.4164(7) 0.0256(11) Uani 1 d . . . H23 H 0.3337 -0.0296 0.5340 0.031 Uiso 1 calc R . . C24 C 0.4644(4) -0.01459(16) 0.3932(8) 0.0277(11) Uani 1 d . . . H24 H 0.5034 -0.0044 0.4951 0.033 Uiso 1 calc R . . C25 C 0.5100(4) -0.01371(16) 0.2223(8) 0.0288(11) Uani 1 d . . . H25 H 0.5788 -0.0018 0.2068 0.035 Uiso 1 calc R . . C26 C 0.4556(4) -0.02996(16) 0.0779(7) 0.0267(11) Uani 1 d . . . H26 H 0.4877 -0.0299 -0.0380 0.032 Uiso 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 0.0198(3) 0.0118(2) 0.0095(2) 0.00021(19) -0.0011(2) 0.0009(2) Cu2 0.0150(2) 0.0246(3) 0.0121(2) 0.0004(2) -0.0009(2) -0.0029(2) O1 0.0310(18) 0.0170(15) 0.0135(16) 0.0022(13) 0.0006(14) 0.0001(13) O2 0.0261(17) 0.0127(14) 0.0131(15) -0.0019(12) -0.0027(13) 0.0014(13) O3 0.0183(15) 0.0153(14) 0.0132(15) 0.0039(11) 0.0006(12) 0.0014(12) O4 0.0345(18) 0.0134(14) 0.0133(14) -0.0008(11) -0.0002(16) 0.0052(14) O5 0.0195(16) 0.0353(19) 0.0133(15) 0.0018(13) 0.0010(14) -0.0020(14) O6 0.0151(14) 0.0247(16) 0.0136(14) 0.0007(13) -0.0008(11) -0.0008(13) O7 0.0185(17) 0.0376(19) 0.0189(16) -0.0037(13) -0.0015(14) -0.0093(15) O8 0.0180(15) 0.044(2) 0.0120(14) -0.0007(15) 0.0015(12) -0.0061(16) N1 0.0127(19) 0.0129(17) 0.0162(18) 0.0004(14) 0.0013(15) 0.0010(14) N2 0.0159(18) 0.0235(19) 0.0179(17) 0.0000(14) -0.0025(14) -0.0018(16) C1 0.0142(19) 0.0119(19) 0.015(2) -0.0027(17) 0.0017(18) 0.0025(15) C2 0.015(2) 0.017(2) 0.0096(19) 0.0006(17) 0.0027(18) -0.0005(16) C3 0.019(2) 0.016(2) 0.017(2) -0.0013(16) -0.0033(17) -0.0045(17) C4 0.025(2) 0.024(2) 0.021(2) 0.0012(19) -0.005(2) -0.005(2) C5 0.039(3) 0.037(3) 0.035(3) 0.002(2) -0.019(3) -0.009(2) C6 0.017(2) 0.032(3) 0.028(3) 0.001(2) 0.003(2) -0.002(2) C7 0.017(2) 0.015(2) 0.020(2) -0.0019(16) 0.0020(19) -0.0022(18) C8 0.012(2) 0.017(2) 0.023(2) 0.0060(18) -0.0010(18) 0.0002(16) C9 0.011(2) 0.018(2) 0.021(2) 0.0058(18) 0.0018(19) -0.0009(16) C10 0.021(2) 0.030(2) 0.019(2) 0.004(2) -0.0031(19) 0.001(2) C11 0.025(3) 0.029(3) 0.031(3) 0.015(2) -0.003(2) 0.006(2) C12 0.037(3) 0.014(2) 0.041(3) 0.007(2) -0.002(2) 0.009(2) C13 0.026(2) 0.013(2) 0.031(3) 0.0036(19) 0.000(2) 0.0011(18) C14 0.015(2) 0.018(2) 0.016(2) 0.0022(17) 0.0027(18) -0.0020(17) C15 0.015(2) 0.023(2) 0.017(2) -0.0011(17) 0.0040(17) -0.0014(17) C16 0.020(3) 0.031(3) 0.031(3) -0.009(2) -0.003(2) 0.005(2) C17 0.039(3) 0.044(3) 0.039(3) -0.016(3) -0.010(3) 0.012(3) C18 0.043(3) 0.049(3) 0.054(4) -0.021(3) -0.012(3) 0.012(3) C19 0.031(3) 0.025(2) 0.059(4) 0.007(3) 0.003(3) 0.003(2) C20 0.017(2) 0.023(2) 0.021(2) 0.0020(17) 0.003(2) 0.0055(19) C21 0.017(2) 0.020(2) 0.022(2) 0.0020(18) -0.0012(18) 0.0004(18) C22 0.021(2) 0.015(2) 0.023(2) -0.0001(17) -0.010(2) 0.000(2) C23 0.030(3) 0.024(2) 0.022(2) -0.0010(18) -0.005(2) -0.001(2) C24 0.022(2) 0.020(2) 0.041(3) -0.005(2) -0.013(2) 0.0035(19) C25 0.017(2) 0.022(2) 0.047(3) -0.002(2) -0.004(2) -0.006(2) C26 0.019(2) 0.024(2) 0.037(3) 0.000(2) -0.003(2) -0.0039(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O3 1.910(3) . ? Cu1 O2 1.914(3) . ? Cu1 N1 1.924(3) . ? Cu1 O4 1.936(3) . ? Cu2 O7 1.878(3) . ? Cu2 N2 1.907(4) . ? Cu2 O8 1.914(3) . ? Cu2 O6 1.944(3) . ? O1 C1 1.241(5) . ? O2 C1 1.280(5) . ? O3 C9 1.325(5) . ? O5 C14 1.225(5) . ? O6 C14 1.292(5) . ? O7 C22 1.312(6) . ? N1 C7 1.278(5) . ? N1 C2 1.470(5) . ? N2 C20 1.296(6) . ? N2 C15 1.461(5) . ? C1 C2 1.534(5) . ? C2 C3 1.538(6) . ? C3 C6 1.522(6) . ? C3 C4 1.537(6) . ? C4 C5 1.530(7) . ? C7 C8 1.447(6) . ? C8 C13 1.403(6) . ? C8 C9 1.428(6) . ? C9 C10 1.393(6) . ? C10 C11 1.381(7) . ? C11 C12 1.396(8) . ? C12 C13 1.373(7) . ? C14 C15 1.542(6) . ? C15 C16 1.549(6) . ? C16 C19 1.498(7) . ? C16 C17 1.542(7) . ? C17 C18 1.519(7) . ? C20 C21 1.432(6) . ? C21 C22 1.421(6) . ? C21 C26 1.425(6) . ? C22 C23 1.418(6) . ? C23 C24 1.373(7) . ? C24 C25 1.392(8) . ? C25 C26 1.358(7) . ? 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 O3 Cu1 O2 178.35(13) . . ? O3 Cu1 N1 95.34(13) . . ? O2 Cu1 N1 84.19(13) . . ? O3 Cu1 O4 92.31(12) . . ? O2 Cu1 O4 87.95(12) . . ? N1 Cu1 O4 169.38(14) . . ? O7 Cu2 N2 95.55(14) . . ? O7 Cu2 O8 91.56(13) . . ? N2 Cu2 O8 172.45(15) . . ? O7 Cu2 O6 175.00(14) . . ? N2 Cu2 O6 84.17(13) . . ? O8 Cu2 O6 88.96(12) . . ? C1 O2 Cu1 116.0(3) . . ? C9 O3 Cu1 123.4(3) . . ? C14 O6 Cu2 115.2(3) . . ? C22 O7 Cu2 125.8(3) . . ? C7 N1 C2 120.3(4) . . ? C7 N1 Cu1 124.4(3) . . ? C2 N1 Cu1 114.2(2) . . ? C20 N2 C15 120.7(4) . . ? C20 N2 Cu2 124.8(3) . . ? C15 N2 Cu2 114.4(3) . . ? O1 C1 O2 121.8(3) . . ? O1 C1 C2 121.0(4) . . ? O2 C1 C2 117.0(4) . . ? N1 C2 C1 106.6(4) . . ? N1 C2 C3 111.5(3) . . ? C1 C2 C3 111.5(3) . . ? C6 C3 C4 112.7(4) . . ? C6 C3 C2 111.7(3) . . ? C4 C3 C2 110.9(4) . . ? C5 C4 C3 113.5(4) . . ? N1 C7 C8 125.0(4) . . ? C13 C8 C9 118.9(4) . . ? C13 C8 C7 117.0(4) . . ? C9 C8 C7 124.0(4) . . ? O3 C9 C10 118.5(4) . . ? O3 C9 C8 124.0(4) . . ? C10 C9 C8 117.5(4) . . ? C11 C10 C9 122.1(5) . . ? C10 C11 C12 120.6(5) . . ? C13 C12 C11 118.4(4) . . ? C12 C13 C8 122.5(4) . . ? O5 C14 O6 123.8(4) . . ? O5 C14 C15 119.8(4) . . ? O6 C14 C15 116.3(4) . . ? N2 C15 C14 107.0(4) . . ? N2 C15 C16 110.5(4) . . ? C14 C15 C16 111.1(4) . . ? C19 C16 C17 113.8(4) . . ? C19 C16 C15 112.4(4) . . ? C17 C16 C15 109.8(4) . . ? C18 C17 C16 114.5(5) . . ? N2 C20 C21 125.2(4) . . ? C22 C21 C26 118.9(4) . . ? C22 C21 C20 123.2(4) . . ? C26 C21 C20 117.9(4) . . ? O7 C22 C23 118.0(4) . . ? O7 C22 C21 124.5(4) . . ? C23 C22 C21 117.4(4) . . ? C24 C23 C22 121.6(5) . . ? C23 C24 C25 120.8(5) . . ? C26 C25 C24 119.5(4) . . ? C25 C26 C21 121.7(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 O3 Cu1 O2 C1 -79(4) . . . . ? N1 Cu1 O2 C1 -5.2(3) . . . . ? O4 Cu1 O2 C1 -178.1(3) . . . . ? O2 Cu1 O3 C9 95(4) . . . . ? N1 Cu1 O3 C9 21.6(3) . . . . ? O4 Cu1 O3 C9 -165.7(3) . . . . ? O7 Cu2 O6 C14 87.7(16) . . . . ? N2 Cu2 O6 C14 0.7(3) . . . . ? O8 Cu2 O6 C14 -176.2(3) . . . . ? N2 Cu2 O7 C22 9.4(4) . . . . ? O8 Cu2 O7 C22 -173.2(4) . . . . ? O6 Cu2 O7 C22 -77.2(16) . . . . ? O3 Cu1 N1 C7 -17.3(4) . . . . ? O2 Cu1 N1 C7 164.3(4) . . . . ? O4 Cu1 N1 C7 -153.1(7) . . . . ? O3 Cu1 N1 C2 174.1(3) . . . . ? O2 Cu1 N1 C2 -4.3(3) . . . . ? O4 Cu1 N1 C2 38.2(9) . . . . ? O7 Cu2 N2 C20 -10.6(4) . . . . ? O8 Cu2 N2 C20 -171.1(10) . . . . ? O6 Cu2 N2 C20 164.4(4) . . . . ? O7 Cu2 N2 C15 173.9(3) . . . . ? O8 Cu2 N2 C15 13.4(13) . . . . ? O6 Cu2 N2 C15 -11.1(3) . . . . ? Cu1 O2 C1 O1 -170.7(3) . . . . ? Cu1 O2 C1 C2 13.4(5) . . . . ? C7 N1 C2 C1 -158.1(4) . . . . ? Cu1 N1 C2 C1 11.0(4) . . . . ? C7 N1 C2 C3 80.0(5) . . . . ? Cu1 N1 C2 C3 -110.8(3) . . . . ? O1 C1 C2 N1 168.3(4) . . . . ? O2 C1 C2 N1 -15.8(5) . . . . ? O1 C1 C2 C3 -69.8(5) . . . . ? O2 C1 C2 C3 106.1(4) . . . . ? N1 C2 C3 C6 68.1(4) . . . . ? C1 C2 C3 C6 -50.9(5) . . . . ? N1 C2 C3 C4 -165.4(3) . . . . ? C1 C2 C3 C4 75.6(5) . . . . ? C6 C3 C4 C5 -62.0(5) . . . . ? C2 C3 C4 C5 172.1(4) . . . . ? C2 N1 C7 C8 177.1(4) . . . . ? Cu1 N1 C7 C8 9.1(6) . . . . ? N1 C7 C8 C13 -175.1(4) . . . . ? N1 C7 C8 C9 1.0(7) . . . . ? Cu1 O3 C9 C10 162.1(3) . . . . ? Cu1 O3 C9 C8 -18.4(5) . . . . ? C13 C8 C9 O3 -179.9(4) . . . . ? C7 C8 C9 O3 4.2(7) . . . . ? C13 C8 C9 C10 -0.4(6) . . . . ? C7 C8 C9 C10 -176.3(4) . . . . ? O3 C9 C10 C11 -179.3(4) . . . . ? C8 C9 C10 C11 1.1(7) . . . . ? C9 C10 C11 C12 -1.3(7) . . . . ? C10 C11 C12 C13 0.6(8) . . . . ? C11 C12 C13 C8 0.1(8) . . . . ? C9 C8 C13 C12 -0.2(7) . . . . ? C7 C8 C13 C12 176.0(5) . . . . ? Cu2 O6 C14 O5 -172.1(3) . . . . ? Cu2 O6 C14 C15 9.6(5) . . . . ? C20 N2 C15 C14 -158.2(4) . . . . ? Cu2 N2 C15 C14 17.5(4) . . . . ? C20 N2 C15 C16 80.7(5) . . . . ? Cu2 N2 C15 C16 -103.6(4) . . . . ? O5 C14 C15 N2 164.1(4) . . . . ? O6 C14 C15 N2 -17.5(5) . . . . ? O5 C14 C15 C16 -75.2(5) . . . . ? O6 C14 C15 C16 103.2(5) . . . . ? N2 C15 C16 C19 60.9(5) . . . . ? C14 C15 C16 C19 -57.7(5) . . . . ? N2 C15 C16 C17 -171.4(4) . . . . ? C14 C15 C16 C17 70.0(5) . . . . ? C19 C16 C17 C18 -63.5(7) . . . . ? C15 C16 C17 C18 169.6(5) . . . . ? C15 N2 C20 C21 -178.3(4) . . . . ? Cu2 N2 C20 C21 6.4(6) . . . . ? N2 C20 C21 C22 2.6(7) . . . . ? N2 C20 C21 C26 -179.8(4) . . . . ? Cu2 O7 C22 C23 176.7(3) . . . . ? Cu2 O7 C22 C21 -3.8(6) . . . . ? C26 C21 C22 O7 178.4(4) . . . . ? C20 C21 C22 O7 -4.0(7) . . . . ? C26 C21 C22 C23 -2.2(6) . . . . ? C20 C21 C22 C23 175.4(4) . . . . ? O7 C22 C23 C24 -179.5(4) . . . . ? C21 C22 C23 C24 1.0(7) . . . . ? C22 C23 C24 C25 1.3(7) . . . . ? C23 C24 C25 C26 -2.6(7) . . . . ? C24 C25 C26 C21 1.4(8) . . . . ? C22 C21 C26 C25 1.0(7) . . . . ? C20 C21 C26 C25 -176.7(5) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.01 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.403 _refine_diff_density_min -0.422 _refine_diff_density_rms 0.083 #===END