# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 182/1359 data_s93 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Cu3(H2L)(L).2H2O' _chemical_melting_point ? _chemical_formula_moiety 'C36 H38 Cu3 N4 O10' _chemical_formula_sum 'C36 H38 Cu3 N4 O10' _chemical_formula_weight 877.32 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 'Monoclinic' _symmetry_space_group_name_H-M 'C2/c (No 15)' 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 17.098(7) _cell_length_b 13.871(6) _cell_length_c 15.366(7) _cell_angle_alpha 90.00 _cell_angle_beta 110.0630(6) _cell_angle_gamma 90.00 _cell_volume 3423(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 23 _cell_measurement_theta_min 6.39 _cell_measurement_theta_max 12.96 _exptl_crystal_description 'needle' _exptl_crystal_colour 'dark green' _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.702 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1796 _exptl_absorpt_coefficient_mu 1.914 _exptl_absorpt_correction_type 'gaussian' _exptl_absorpt_correction_T_min 0.7864 _exptl_absorpt_correction_T_max 0.8617 _exptl_absorpt_process_details ; a grid of 8 x 8 x 8 = 512 sampling points was used ; loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.0600 -1 0 0 0.0600 0 1 0 0.0400 0 -1 0 0.0400 0 0 1 0.1600 0 0 -1 0.1600 _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Enraf Nonius TurboCAD4' _diffrn_measurement_method 'non-profiled omega/2theta scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 1 _diffrn_standards_interval_count ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 0 -8 _diffrn_standards_interval_time 30 _diffrn_standards_decay_% 0 _diffrn_standards_decay_corr_max 1.047 _diffrn_standards_decay_corr_min 0.926 _diffrn_reflns_number 3146 _diffrn_reflns_av_R_equivalents 0.1647 _diffrn_reflns_av_sigmaI/netI 0.3419 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 24.98 _reflns_number_total 3021 _reflns_number_gt 872 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CAD4 Express (Enraf Nonius, 1994)' _computing_cell_refinement 'CAD4 Express (Enraf Nonius, 1994)' _computing_data_reduction 'XCAD4 (Harms & Wocadlo, 1995)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP3 for Windows (Farrugia, 1997)' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0967P)^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 3021 _refine_ls_number_parameters 240 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2971 _refine_ls_R_factor_gt 0.0610 _refine_ls_wR_factor_ref 0.2272 _refine_ls_wR_factor_gt 0.1390 _refine_ls_goodness_of_fit_ref 0.915 _refine_ls_restrained_S_all 0.915 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.46343(10) 0.52396(12) 0.11652(12) 0.0389(6) Uani 1 1 d . . . Cu2 Cu 0.5000 0.32094(17) 0.2500 0.0411(8) Uani 1 2 d S . . O10 O 0.3684(5) 0.4515(6) 0.1075(6) 0.036(2) Uani 1 1 d . . . O11 O 0.2462(5) 0.3209(7) 0.0731(6) 0.050(3) Uani 1 1 d . . . H11 H 0.3127 0.3168 0.0454 0.100 Uiso 1 1 d . . . O20 O 0.5331(5) 0.4131(6) 0.1775(6) 0.037(2) Uani 1 1 d . . . O21 O 0.5617(5) 0.5670(7) 0.0965(6) 0.045(3) Uani 1 1 d . . . N16 N 0.4079(6) 0.6481(8) 0.1043(7) 0.037(3) Uani 1 1 d . . . N26 N 0.5920(7) 0.2337(7) 0.2620(8) 0.042(3) Uani 1 1 d . . . C10 C 0.2931(7) 0.4845(10) 0.0899(8) 0.030(3) Uani 1 1 d . . . C11 C 0.2251(8) 0.4159(11) 0.0758(10) 0.043(4) Uani 1 1 d . . . C12 C 0.1461(8) 0.4483(10) 0.0592(9) 0.041(4) Uani 1 1 d . . . H12 H 0.1032 0.4036 0.0482 0.049 Uiso 1 1 calc R . . C13 C 0.1275(8) 0.5446(11) 0.0580(10) 0.049(4) Uani 1 1 d . . . H13 H 0.0733 0.5646 0.0486 0.059 Uiso 1 1 calc R . . C14 C 0.1893(8) 0.6102(10) 0.0707(9) 0.043(4) Uani 1 1 d . . . H14 H 0.1763 0.6754 0.0699 0.052 Uiso 1 1 calc R . . C15 C 0.2704(8) 0.5842(10) 0.0848(9) 0.036(3) Uani 1 1 d . . . C16 C 0.3311(8) 0.6567(9) 0.0942(8) 0.032(3) Uani 1 1 d . . . H16 H 0.3121 0.7198 0.0928 0.039 Uiso 1 1 calc R . . C17 C 0.4568(9) 0.7359(9) 0.1129(10) 0.048(4) Uani 1 1 d . . . H17A H 0.4198 0.7912 0.0976 0.058 Uiso 1 1 calc R . . H17B H 0.4864 0.7338 0.0692 0.058 Uiso 1 1 calc R . . C18 C 0.5203(8) 0.7481(10) 0.2124(10) 0.051(4) Uani 1 1 d . . . H18A H 0.5606 0.6960 0.2249 0.061 Uiso 1 1 calc R . . H18B H 0.5502 0.8082 0.2159 0.061 Uiso 1 1 calc R . . C20 C 0.6078(8) 0.4182(10) 0.1688(9) 0.033(3) Uani 1 1 d . A . C21 C 0.6249(8) 0.5013(10) 0.1280(9) 0.035(4) Uani 1 1 d . . . C22 C 0.7002(8) 0.5125(11) 0.1190(9) 0.045(4) Uani 1 1 d . . . H22 H 0.7117 0.5678 0.0914 0.054 Uiso 1 1 calc R . . C23 C 0.7630(8) 0.4383(13) 0.1521(10) 0.053(5) Uani 1 1 d . . . H23 H 0.8152 0.4458 0.1469 0.064 Uiso 1 1 calc R . . C24 C 0.7445(9) 0.3586(12) 0.1904(10) 0.049(4) Uani 1 1 d . A . H24 H 0.7846 0.3105 0.2110 0.059 Uiso 1 1 calc R . . C25 C 0.6696(9) 0.3458(10) 0.2001(10) 0.042(4) Uani 1 1 d . . . C26 C 0.6545(8) 0.2581(11) 0.2421(9) 0.042(4) Uani 1 1 d . A . H26 H 0.6974 0.2130 0.2565 0.050 Uiso 1 1 calc R . . O1W O 0.1095(6) 0.2123(6) -0.0015(7) 0.052(3) Uani 1 1 d . . . H1W H 0.1660 0.2479 0.0424 0.100 Uiso 1 1 d . . . H2W H 0.0777 0.1857 0.0394 0.100 Uiso 1 1 d . . . C27 C 0.583(2) 0.1397(17) 0.321(2) 0.024(10) Uiso 0.52(8) 1 d P A 1 H27A H 0.6366 0.1182 0.3620 0.029 Uiso 0.52(8) 1 calc PR A 1 H27B H 0.5479 0.1543 0.3577 0.029 Uiso 0.52(8) 1 calc PR A 1 C28 C 0.5440(15) 0.0671(19) 0.2523(19) 0.064(11) Uiso 0.60(3) 1 d P . 1 H28A H 0.5297 0.0126 0.2835 0.077 Uiso 0.60(3) 1 calc PR . 1 H28B H 0.5849 0.0449 0.2260 0.077 Uiso 0.60(3) 1 calc PR . 1 C27' C 0.607(3) 0.138(2) 0.294(3) 0.042(12) Uiso 0.48(8) 1 d P A 2 H27C H 0.6592 0.1357 0.3454 0.051 Uiso 0.48(8) 1 calc PR A 2 H27D H 0.6119 0.0977 0.2449 0.051 Uiso 0.48(8) 1 calc PR A 2 C28' C 0.5342(18) 0.098(2) 0.327(2) 0.024(11) Uiso 0.40(3) 1 d P . 2 H28C H 0.5552 0.0430 0.3676 0.029 Uiso 0.40(3) 1 calc PR . 2 H28D H 0.5191 0.1473 0.3632 0.029 Uiso 0.40(3) 1 calc PR . 2 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 0.0283(9) 0.0340(10) 0.0456(11) 0.0071(10) 0.0013(7) 0.0001(9) Cu2 0.0363(14) 0.0268(15) 0.0559(18) 0.000 0.0103(13) 0.000 O10 0.024(5) 0.032(6) 0.052(6) 0.000(4) 0.014(4) 0.001(4) O11 0.034(5) 0.047(6) 0.061(7) -0.009(6) 0.008(5) 0.009(5) O20 0.028(5) 0.033(5) 0.053(6) 0.001(5) 0.018(5) -0.001(4) O21 0.036(5) 0.046(6) 0.047(6) 0.023(5) 0.009(5) -0.006(5) N16 0.025(6) 0.033(7) 0.044(7) 0.008(6) -0.001(5) 0.000(5) N26 0.037(7) 0.016(7) 0.062(9) -0.007(6) 0.002(7) 0.010(6) C10 0.017(6) 0.036(8) 0.033(7) -0.014(7) 0.004(5) 0.007(6) C11 0.034(8) 0.053(10) 0.044(10) -0.015(8) 0.014(7) -0.006(8) C12 0.029(8) 0.041(10) 0.044(9) -0.013(7) 0.001(7) -0.008(7) C13 0.023(7) 0.059(12) 0.053(10) 0.003(8) -0.002(7) 0.003(8) C14 0.035(8) 0.047(10) 0.039(9) -0.005(7) 0.001(7) 0.020(8) C15 0.034(8) 0.041(9) 0.034(9) -0.005(7) 0.014(7) 0.000(7) C16 0.039(8) 0.023(8) 0.033(8) 0.002(6) 0.011(7) 0.002(6) C17 0.050(9) 0.024(8) 0.062(10) 0.011(8) 0.009(8) 0.001(8) C18 0.033(9) 0.029(8) 0.070(12) -0.002(8) -0.008(7) -0.006(7) C20 0.027(7) 0.052(10) 0.025(8) -0.006(7) 0.016(6) -0.013(7) C21 0.026(7) 0.052(10) 0.028(8) -0.012(7) 0.011(6) -0.010(7) C22 0.038(8) 0.057(10) 0.045(9) -0.016(8) 0.020(7) -0.024(8) C23 0.021(8) 0.088(13) 0.059(11) -0.023(10) 0.025(8) 0.001(9) C24 0.031(9) 0.060(12) 0.060(11) -0.021(9) 0.020(8) -0.011(8) C25 0.042(9) 0.030(9) 0.048(10) -0.016(7) 0.007(7) -0.007(7) C26 0.024(8) 0.047(10) 0.046(10) -0.021(8) 0.001(7) 0.013(7) O1W 0.048(6) 0.038(6) 0.070(7) -0.008(5) 0.020(5) -0.011(5) _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 O10 1.875(8) . ? Cu1 O21 1.904(8) . ? Cu1 N16 1.944(10) . ? Cu1 O20 1.974(8) . ? Cu2 O20 1.905(9) 2_655 ? Cu2 O20 1.905(9) . ? Cu2 N26 1.942(11) 2_655 ? Cu2 N26 1.942(11) . ? O10 C10 1.304(13) . ? O11 H11 1.3453 . ? O11 C11 1.371(16) . ? O11 H11 1.3453 . ? O20 C20 1.332(13) . ? O21 C21 1.369(15) . ? N16 C16 1.274(15) . ? N16 C17 1.458(15) . ? N26 C26 1.256(16) . ? N26 C27' 1.40(3) . ? N26 C27 1.63(4) . ? C10 C15 1.431(17) . ? C10 C11 1.460(17) . ? C11 C12 1.361(17) . ? C12 C13 1.371(18) . ? C12 H12 0.9300 . ? C13 C14 1.357(18) . ? C13 H13 0.9300 . ? C14 C15 1.377(17) . ? C14 H14 0.9300 . ? C15 C16 1.416(17) . ? C16 H16 0.9300 . ? C17 C18 1.551(19) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 C18 1.54(3) 2_655 ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C20 C21 1.390(17) . ? C20 C25 1.417(18) . ? C21 C22 1.350(16) . ? C22 C23 1.448(19) . ? C22 H22 0.9300 . ? C23 C24 1.340(19) . ? C23 H23 0.9300 . ? C24 C25 1.350(18) . ? C24 H24 0.9300 . ? C25 C26 1.44(2) . ? C26 H26 0.9300 . ? O1W H1W 1.0889 . ? O1W H2W 1.0302 . ? C27 C28 1.44(4) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 C28' 1.53(4) 2_655 ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C27' C28' 1.60(7) . ? C27' H27C 0.9700 . ? C27' H27D 0.9700 . ? C28' C28 1.53(4) 2_655 ? C28' H28C 0.9700 . ? C28' H28D 0.9700 . ? 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 O10 Cu1 O21 161.1(4) . . ? O10 Cu1 N16 94.9(4) . . ? O21 Cu1 N16 97.8(4) . . ? O10 Cu1 O20 89.1(3) . . ? O21 Cu1 O20 84.2(4) . . ? N16 Cu1 O20 158.6(4) . . ? O20 Cu2 O20 95.7(5) 2_655 . ? O20 Cu2 N26 94.6(5) 2_655 2_655 ? O20 Cu2 N26 139.1(4) . 2_655 ? O20 Cu2 N26 139.1(4) 2_655 . ? O20 Cu2 N26 94.6(5) . . ? N26 Cu2 N26 102.9(7) 2_655 . ? C10 O10 Cu1 126.6(8) . . ? H11 O11 C11 108.1 . . ? H11 O11 H11 0.0 . . ? C11 O11 H11 108.1 . . ? C20 O20 Cu2 125.6(8) . . ? C20 O20 Cu1 110.8(8) . . ? Cu2 O20 Cu1 123.3(4) . . ? C21 O21 Cu1 111.6(7) . . ? C16 N16 C17 117.9(11) . . ? C16 N16 Cu1 123.0(9) . . ? C17 N16 Cu1 119.0(8) . . ? C26 N26 C27' 106(3) . . ? C26 N26 C27 127.4(18) . . ? C27' N26 C27 24.5(18) . . ? C26 N26 Cu2 122.6(10) . . ? C27' N26 Cu2 132(3) . . ? C27 N26 Cu2 108.7(18) . . ? O10 C10 C15 125.4(11) . . ? O10 C10 C11 118.8(12) . . ? C15 C10 C11 115.7(11) . . ? C12 C11 O11 124.5(13) . . ? C12 C11 C10 120.1(13) . . ? O11 C11 C10 115.2(11) . . ? C11 C12 C13 122.3(13) . . ? C11 C12 H12 118.9 . . ? C13 C12 H12 118.9 . . ? C14 C13 C12 119.1(13) . . ? C14 C13 H13 120.5 . . ? C12 C13 H13 120.5 . . ? C13 C14 C15 122.6(13) . . ? C13 C14 H14 118.7 . . ? C15 C14 H14 118.7 . . ? C14 C15 C16 119.5(13) . . ? C14 C15 C10 120.1(13) . . ? C16 C15 C10 120.4(11) . . ? N16 C16 C15 129.3(12) . . ? N16 C16 H16 115.4 . . ? C15 C16 H16 115.4 . . ? N16 C17 C18 111.4(11) . . ? N16 C17 H17A 109.3 . . ? C18 C17 H17A 109.3 . . ? N16 C17 H17B 109.3 . . ? C18 C17 H17B 109.3 . . ? H17A C17 H17B 108.0 . . ? C18 C18 C17 113.4(13) 2_655 . ? C18 C18 H18A 108.9 2_655 . ? C17 C18 H18A 108.9 . . ? C18 C18 H18B 108.9 2_655 . ? C17 C18 H18B 108.9 . . ? H18A C18 H18B 107.7 . . ? O20 C20 C21 116.5(12) . . ? O20 C20 C25 123.9(12) . . ? C21 C20 C25 119.6(12) . . ? C22 C21 O21 123.5(13) . . ? C22 C21 C20 119.8(14) . . ? O21 C21 C20 116.7(11) . . ? C21 C22 C23 120.0(14) . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C24 C23 C22 118.9(13) . . ? C24 C23 H23 120.6 . . ? C22 C23 H23 120.6 . . ? C23 C24 C25 122.1(15) . . ? C23 C24 H24 118.9 . . ? C25 C24 H24 118.9 . . ? C24 C25 C20 119.6(14) . . ? C24 C25 C26 118.8(14) . . ? C20 C25 C26 121.5(13) . . ? N26 C26 C25 129.4(13) . . ? N26 C26 H26 115.3 . . ? C25 C26 H26 115.3 . . ? H1W O1W H2W 109.0 . . ? C28 C27 N26 105(2) . . ? C28 C27 H27A 110.7 . . ? N26 C27 H27A 110.7 . . ? C28 C27 H27B 110.7 . . ? N26 C27 H27B 110.7 . . ? H27A C27 H27B 108.8 . . ? C27 C28 C28' 116(2) . 2_655 ? C27 C28 H28A 108.2 . . ? C28' C28 H28A 108.2 2_655 . ? C27 C28 H28B 108.2 . . ? C28' C28 H28B 108.2 2_655 . ? H28A C28 H28B 107.4 . . ? N26 C27' C28' 112(4) . . ? N26 C27' H27C 109.2 . . ? C28' C27' H27C 109.2 . . ? N26 C27' H27D 109.2 . . ? C28' C27' H27D 109.2 . . ? H27C C27' H27D 107.9 . . ? C28 C28' C27' 114(3) 2_655 . ? C28 C28' H28C 108.8 2_655 . ? C27' C28' H28C 108.8 . . ? C28 C28' H28D 108.8 2_655 . ? C27' C28' H28D 108.8 . . ? H28C C28' H28D 107.7 . . ? 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 O21 Cu1 O10 C10 -126.6(12) . . . . ? N16 Cu1 O10 C10 5.5(10) . . . . ? O20 Cu1 O10 C10 164.4(10) . . . . ? O20 Cu2 O20 C20 124.1(10) 2_655 . . . ? N26 Cu2 O20 C20 -132.1(10) 2_655 . . . ? N26 Cu2 O20 C20 -16.3(10) . . . . ? O20 Cu2 O20 Cu1 -48.5(4) 2_655 . . . ? N26 Cu2 O20 Cu1 55.3(9) 2_655 . . . ? N26 Cu2 O20 Cu1 171.2(5) . . . . ? O10 Cu1 O20 C20 157.5(8) . . . . ? O21 Cu1 O20 C20 -4.8(8) . . . . ? N16 Cu1 O20 C20 -101.3(13) . . . . ? O10 Cu1 O20 Cu2 -29.0(5) . . . . ? O21 Cu1 O20 Cu2 168.7(6) . . . . ? N16 Cu1 O20 Cu2 72.2(12) . . . . ? O10 Cu1 O21 C21 -66.8(14) . . . . ? N16 Cu1 O21 C21 161.5(8) . . . . ? O20 Cu1 O21 C21 3.0(8) . . . . ? O10 Cu1 N16 C16 0.0(11) . . . . ? O21 Cu1 N16 C16 165.9(10) . . . . ? O20 Cu1 N16 C16 -100.1(14) . . . . ? O10 Cu1 N16 C17 176.0(10) . . . . ? O21 Cu1 N16 C17 -18.1(10) . . . . ? O20 Cu1 N16 C17 75.9(15) . . . . ? O20 Cu2 N26 C26 -90.4(13) 2_655 . . . ? O20 Cu2 N26 C26 13.8(12) . . . . ? N26 Cu2 N26 C26 156.6(13) 2_655 . . . ? O20 Cu2 N26 C27' 88(3) 2_655 . . . ? O20 Cu2 N26 C27' -168(3) . . . . ? N26 Cu2 N26 C27' -25(2) 2_655 . . . ? O20 Cu2 N26 C27 77.3(13) 2_655 . . . ? O20 Cu2 N26 C27 -178.5(11) . . . . ? N26 Cu2 N26 C27 -35.7(10) 2_655 . . . ? Cu1 O10 C10 C15 -7.9(18) . . . . ? Cu1 O10 C10 C11 173.6(9) . . . . ? H11 O11 C11 C12 148.8 . . . . ? H11 O11 C11 C10 -25.8 . . . . ? O10 C10 C11 C12 178.7(11) . . . . ? C15 C10 C11 C12 0(2) . . . . ? O10 C10 C11 O11 -6.5(18) . . . . ? C15 C10 C11 O11 174.8(11) . . . . ? O11 C11 C12 C13 -176.6(14) . . . . ? C10 C11 C12 C13 -2(2) . . . . ? C11 C12 C13 C14 2(2) . . . . ? C12 C13 C14 C15 0(2) . . . . ? C13 C14 C15 C16 177.7(13) . . . . ? C13 C14 C15 C10 -2(2) . . . . ? O10 C10 C15 C14 -176.4(12) . . . . ? C11 C10 C15 C14 2.2(19) . . . . ? O10 C10 C15 C16 4(2) . . . . ? C11 C10 C15 C16 -177.8(12) . . . . ? C17 N16 C16 C15 -179.7(13) . . . . ? Cu1 N16 C16 C15 -3.6(19) . . . . ? C14 C15 C16 N16 -177.3(13) . . . . ? C10 C15 C16 N16 3(2) . . . . ? C16 N16 C17 C18 110.1(13) . . . . ? Cu1 N16 C17 C18 -66.1(14) . . . . ? N16 C17 C18 C18 -56.6(12) . . . 2_655 ? Cu2 O20 C20 C21 -167.7(8) . . . . ? Cu1 O20 C20 C21 5.7(13) . . . . ? Cu2 O20 C20 C25 10.9(17) . . . . ? Cu1 O20 C20 C25 -175.7(10) . . . . ? Cu1 O21 C21 C22 177.3(10) . . . . ? Cu1 O21 C21 C20 -0.7(13) . . . . ? O20 C20 C21 C22 178.4(11) . . . . ? C25 C20 C21 C22 -0.2(19) . . . . ? O20 C20 C21 O21 -3.5(16) . . . . ? C25 C20 C21 O21 177.9(11) . . . . ? O21 C21 C22 C23 -178.3(12) . . . . ? C20 C21 C22 C23 -0.4(19) . . . . ? C21 C22 C23 C24 1(2) . . . . ? C22 C23 C24 C25 -1(2) . . . . ? C23 C24 C25 C20 0(2) . . . . ? C23 C24 C25 C26 -179.9(13) . . . . ? O20 C20 C25 C24 -178.2(12) . . . . ? C21 C20 C25 C24 0(2) . . . . ? O20 C20 C25 C26 2(2) . . . . ? C21 C20 C25 C26 -179.5(12) . . . . ? C27' N26 C26 C25 175(2) . . . . ? C27 N26 C26 C25 -171.6(17) . . . . ? Cu2 N26 C26 C25 -6(2) . . . . ? C24 C25 C26 N26 175.9(14) . . . . ? C20 C25 C26 N26 -4(2) . . . . ? C26 N26 C27 C28 -95(2) . . . . ? C27' N26 C27 C28 -63(4) . . . . ? Cu2 N26 C27 C28 98(2) . . . . ? N26 C27 C28 C28' -50(4) . . . 2_655 ? C26 N26 C27' C28' 177(2) . . . . ? C27 N26 C27' C28' 23(3) . . . . ? Cu2 N26 C27' C28' -1(4) . . . . ? N26 C27' C28' C28 78(4) . . . 2_655 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 24.98 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.716 _refine_diff_density_min -0.696 _refine_diff_density_rms 0.152