data_cubimbphth _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H28 Cu5 N4 O18, 2(H2 O)' _chemical_formula_sum 'C40 H32 Cu5 N4 O20' _chemical_formula_weight 1206.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_H-M 'P-1' _symmetry_space_group_name_HALL '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.7903(10) _cell_length_b 10.9783(11) _cell_length_c 13.1952(15) _cell_angle_alpha 70.556(7) _cell_angle_beta 83.187(9) _cell_angle_gamma 73.963(7) _cell_volume 1022.3(2) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 4026 _cell_measurement_theta_min 3.0132 _cell_measurement_theta_max 25.3491 _exptl_crystal_description 'Block' _exptl_crystal_colour 'Blue' _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.960 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 605 _exptl_absorpt_coefficient_mu 2.652 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.389 _exptl_absorpt_correction_T_max 0.741 _exptl_absorpt_process_details Empirical _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury CCD' _diffrn_measurement_method '\w' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 10034 _diffrn_reflns_av_R_equivalents 0.0272 _diffrn_reflns_av_sigmaI/netI 0.0330 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 25.35 _reflns_number_total 3716 _reflns_number_gt 3403 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2000)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.9635P] 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 3716 _refine_ls_number_parameters 326 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0328 _refine_ls_R_factor_gt 0.0286 _refine_ls_wR_factor_ref 0.0729 _refine_ls_wR_factor_gt 0.0701 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 1.5000 0.5000 0.0000 0.01073(12) Uani 1 2 d S . . Cu2 Cu 1.08776(4) 0.47577(3) 0.12931(2) 0.01007(10) Uani 1 1 d . . . Cu3 Cu 1.44436(4) 0.27747(3) 0.18396(2) 0.01074(10) Uani 1 1 d . . . O1 O 1.3356(2) 0.67690(18) -0.03891(15) 0.0139(4) Uani 1 1 d . . . O2 O 1.0627(3) 0.65962(18) 0.03364(16) 0.0187(4) Uani 1 1 d . . . O3 O 0.9472(3) 0.70844(18) -0.17519(16) 0.0184(4) Uani 1 1 d . . . O4 O 0.6781(2) 0.85187(18) -0.17590(16) 0.0165(4) Uani 1 1 d . . . O5 O 0.8805(2) 0.51655(18) 0.21953(15) 0.0153(4) Uani 1 1 d . . . O6 O 0.6708(3) 0.66527(19) 0.10533(15) 0.0156(4) Uani 1 1 d . . . O7 O 0.5204(2) 0.42673(18) 0.20777(15) 0.0152(4) Uani 1 1 d . . . O8 O 0.2382(3) 0.4829(2) 0.26226(17) 0.0287(5) Uani 1 1 d . . . O9 O 1.3135(2) 0.40975(18) 0.06096(16) 0.0103(4) Uani 1 1 d . . . H1W H 1.300(5) 0.386(4) 0.022(3) 0.021(11) Uiso 1 1 d . . . O10 O 0.9705(4) 0.6561(3) 0.5714(3) 0.0495(8) Uani 1 1 d . . . H2W H 1.039(8) 0.601(6) 0.625(5) 0.10(2) Uiso 1 1 d . . . H3W H 0.922(10) 0.607(7) 0.573(6) 0.11(3) Uiso 1 1 d . . . N1 N 1.8357(3) 0.0487(2) 0.39302(18) 0.0161(5) Uani 1 1 d . . . N2 N 1.5951(3) 0.1487(2) 0.29867(18) 0.0139(5) Uani 1 1 d . . . C1 C 1.0939(4) 0.8650(3) -0.0903(2) 0.0118(5) Uani 1 1 d . . . C2 C 0.9332(4) 0.9113(3) -0.1462(2) 0.0115(5) Uani 1 1 d . . . C3 C 0.8623(4) 1.0485(3) -0.1904(2) 0.0153(6) Uani 1 1 d . . . H3A H 0.7519 1.0808 -0.2260 0.018 Uiso 1 1 calc R . . C4 C 0.9520(4) 1.1382(3) -0.1830(2) 0.0170(6) Uani 1 1 d . . . H4A H 0.9029 1.2315 -0.2136 0.020 Uiso 1 1 calc R . . C5 C 1.1126(4) 1.0920(3) -0.1309(2) 0.0170(6) Uani 1 1 d . . . H5A H 1.1745 1.1534 -0.1265 0.020 Uiso 1 1 calc R . . C6 C 1.1832(4) 0.9558(3) -0.0852(2) 0.0142(6) Uani 1 1 d . . . H6A H 1.2939 0.9245 -0.0500 0.017 Uiso 1 1 calc R . . C7 C 1.1674(3) 0.7203(3) -0.0283(2) 0.0116(5) Uani 1 1 d . . . C8 C 0.8464(4) 0.8157(3) -0.1655(2) 0.0131(6) Uani 1 1 d . . . C9 C 0.6044(4) 0.6131(3) 0.2913(2) 0.0116(5) Uani 1 1 d . . . C10 C 0.4422(3) 0.5768(3) 0.3109(2) 0.0116(5) Uani 1 1 d . . . C11 C 0.3264(4) 0.6090(3) 0.3925(2) 0.0151(6) Uani 1 1 d . . . H11A H 0.2146 0.5866 0.4049 0.018 Uiso 1 1 calc R . . C12 C 0.3719(4) 0.6728(3) 0.4554(2) 0.0161(6) Uani 1 1 d . . . H12A H 0.2908 0.6957 0.5098 0.019 Uiso 1 1 calc R . . C13 C 0.5359(4) 0.7034(3) 0.4392(2) 0.0180(6) Uani 1 1 d . . . H13A H 0.5693 0.7443 0.4843 0.022 Uiso 1 1 calc R . . C14 C 0.6517(4) 0.6743(3) 0.3569(2) 0.0167(6) Uani 1 1 d . . . H14A H 0.7637 0.6963 0.3454 0.020 Uiso 1 1 calc R . . C15 C 0.7259(4) 0.5967(3) 0.1957(2) 0.0122(6) Uani 1 1 d . . . C16 C 0.3949(4) 0.4921(3) 0.2552(2) 0.0131(6) Uani 1 1 d . . . C17 C 2.0080(4) 0.0245(3) 0.4392(2) 0.0200(6) Uani 1 1 d . . . H17A H 2.0479 0.1081 0.4154 0.024 Uiso 1 1 calc R . . H17B H 2.0983 -0.0430 0.4137 0.024 Uiso 1 1 calc R . . C18 C 1.7419(4) 0.1647(3) 0.3278(2) 0.0137(6) Uani 1 1 d . . . H18A H 1.7760 0.2465 0.3057 0.016 Uiso 1 1 calc R . . C19 C 1.5967(4) 0.0166(3) 0.3470(3) 0.0241(7) Uani 1 1 d . . . H19A H 1.5074 -0.0241 0.3405 0.029 Uiso 1 1 calc R . . C20 C 1.7455(4) -0.0464(3) 0.4055(3) 0.0245(7) Uani 1 1 d . . . H20A H 1.7804 -0.1381 0.4467 0.029 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0067(2) 0.0095(2) 0.0135(2) -0.00158(18) 0.00085(18) -0.00108(17) Cu2 0.00709(17) 0.00945(18) 0.01235(18) -0.00297(13) 0.00124(13) -0.00119(13) Cu3 0.00931(18) 0.00914(17) 0.01325(18) -0.00220(13) -0.00340(13) -0.00183(13) O1 0.0095(9) 0.0121(9) 0.0166(10) -0.0012(8) 0.0001(8) -0.0016(7) O2 0.0133(10) 0.0109(10) 0.0250(11) -0.0009(8) 0.0062(9) -0.0006(8) O3 0.0171(11) 0.0136(10) 0.0296(11) -0.0128(9) 0.0087(9) -0.0083(8) O4 0.0129(10) 0.0113(9) 0.0242(11) -0.0030(8) -0.0076(8) -0.0020(8) O5 0.0119(10) 0.0156(10) 0.0158(10) -0.0041(8) 0.0025(8) -0.0014(8) O6 0.0148(10) 0.0187(10) 0.0136(10) -0.0066(8) -0.0016(8) -0.0022(8) O7 0.0127(10) 0.0134(10) 0.0215(10) -0.0086(8) -0.0025(8) -0.0019(8) O8 0.0168(11) 0.0585(16) 0.0264(12) -0.0266(11) 0.0072(9) -0.0213(11) O9 0.0094(10) 0.0107(10) 0.0118(10) -0.0049(8) 0.0004(8) -0.0025(7) O10 0.0332(16) 0.0519(19) 0.0403(17) 0.0145(15) -0.0001(13) -0.0102(15) N1 0.0140(12) 0.0172(12) 0.0155(12) -0.0029(10) -0.0044(10) -0.0023(10) N2 0.0129(12) 0.0129(12) 0.0143(12) -0.0023(9) -0.0033(9) -0.0019(9) C1 0.0107(13) 0.0108(13) 0.0131(13) -0.0058(11) 0.0043(11) -0.0010(11) C2 0.0114(13) 0.0108(13) 0.0132(13) -0.0053(11) 0.0033(11) -0.0039(10) C3 0.0126(14) 0.0134(14) 0.0181(14) -0.0044(11) -0.0030(11) -0.0003(11) C4 0.0197(15) 0.0082(13) 0.0205(15) -0.0030(12) -0.0007(12) -0.0011(11) C5 0.0203(15) 0.0134(14) 0.0197(15) -0.0066(12) 0.0026(12) -0.0073(12) C6 0.0105(13) 0.0157(14) 0.0155(14) -0.0044(11) 0.0006(11) -0.0027(11) C7 0.0086(13) 0.0119(13) 0.0123(13) -0.0032(11) 0.0031(11) -0.0014(11) C8 0.0151(14) 0.0116(13) 0.0100(13) 0.0004(11) 0.0002(11) -0.0041(11) C9 0.0113(13) 0.0090(13) 0.0116(13) -0.0016(11) -0.0021(11) 0.0009(10) C10 0.0088(13) 0.0106(13) 0.0129(13) -0.0023(11) -0.0010(11) 0.0003(10) C11 0.0102(13) 0.0137(14) 0.0186(14) -0.0030(12) 0.0007(11) -0.0016(11) C12 0.0178(15) 0.0136(14) 0.0150(14) -0.0061(12) 0.0049(12) -0.0015(11) C13 0.0266(16) 0.0135(14) 0.0164(14) -0.0066(12) 0.0007(12) -0.0075(12) C14 0.0156(14) 0.0184(15) 0.0175(14) -0.0059(12) 0.0001(12) -0.0065(12) C15 0.0100(13) 0.0114(13) 0.0198(15) -0.0086(12) 0.0010(11) -0.0060(11) C16 0.0129(14) 0.0155(14) 0.0092(13) -0.0003(11) -0.0007(11) -0.0052(11) C17 0.0124(14) 0.0255(16) 0.0198(16) -0.0042(13) -0.0062(12) -0.0022(12) C18 0.0130(14) 0.0127(13) 0.0140(13) -0.0036(11) -0.0031(11) -0.0006(11) C19 0.0257(17) 0.0166(15) 0.0305(17) -0.0005(13) -0.0152(14) -0.0088(13) C20 0.0297(18) 0.0141(15) 0.0269(17) 0.0021(13) -0.0133(14) -0.0065(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O9 1.9309(19) 2_865 ? Cu1 O9 1.9309(19) . ? Cu1 O1 1.9477(18) . ? Cu1 O1 1.9477(18) 2_865 ? Cu1 O7 2.5987(19) 1_655 ? Cu1 O7 2.5987(19) 2_765 ? Cu1 Cu3 2.9044(4) 2_865 ? Cu1 Cu3 2.9044(4) . ? Cu1 Cu2 3.4879(5) . ? Cu2 O5 1.9299(19) . ? Cu2 O9 1.9454(19) . ? Cu2 O2 1.9621(19) . ? Cu2 O3 1.9951(19) 2_765 ? Cu2 O8 2.256(2) 1_655 ? Cu2 Cu3 3.0109(6) . ? Cu2 Cu3 5.6689(8) 2_865 ? Cu3 N2 1.936(2) . ? Cu3 O9 1.946(2) . ? Cu3 O4 1.9520(19) 2_765 ? Cu3 O7 2.0145(18) 1_655 ? Cu3 O1 2.4311(19) 2_865 ? Cu3 O8 2.809(2) 1_655 ? O1 C7 1.272(3) . ? O1 Cu3 2.4311(18) 2_865 ? O2 C7 1.248(3) . ? O3 C8 1.259(3) . ? O3 Cu2 1.9951(19) 2_765 ? O4 C8 1.271(3) . ? O4 Cu3 1.9520(19) 2_765 ? O5 C15 1.282(3) . ? O6 C15 1.232(3) . ? O7 C16 1.276(3) . ? O7 Cu3 2.0145(18) 1_455 ? O8 C16 1.243(3) . ? O8 Cu2 2.256(2) 1_455 ? O9 H1W 0.68(4) . ? O10 H2W 0.88(7) . ? O10 H3W 0.73(7) . ? N1 C18 1.342(3) . ? N1 C20 1.370(4) . ? N1 C17 1.460(4) . ? N2 C18 1.321(4) . ? N2 C19 1.374(4) . ? C1 C6 1.387(4) . ? C1 C2 1.409(4) . ? C1 C7 1.505(4) . ? C2 C3 1.394(4) . ? C2 C8 1.496(4) . ? C3 C4 1.389(4) . ? C3 H3A 0.9500 . ? C4 C5 1.384(4) . ? C4 H4A 0.9500 . ? C5 C6 1.387(4) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C9 C14 1.391(4) . ? C9 C10 1.398(4) . ? C9 C15 1.515(4) . ? C10 C11 1.394(4) . ? C10 C16 1.500(4) . ? C11 C12 1.378(4) . ? C11 H11A 0.9500 . ? C12 C13 1.384(4) . ? C12 H12A 0.9500 . ? C13 C14 1.391(4) . ? C13 H13A 0.9500 . ? C14 H14A 0.9500 . ? C17 C17 1.515(6) 2_956 ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9500 . ? C19 C20 1.353(4) . ? C19 H19A 0.9500 . ? C20 H20A 0.9500 . ? 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 O9 Cu1 O9 180.0 2_865 . ? O9 Cu1 O1 86.20(8) 2_865 . ? O9 Cu1 O1 93.80(8) . . ? O9 Cu1 O1 93.80(8) 2_865 2_865 ? O9 Cu1 O1 86.20(8) . 2_865 ? O1 Cu1 O1 180.00(8) . 2_865 ? O9 Cu1 O7 107.07(8) 2_865 1_655 ? O9 Cu1 O7 72.93(8) . 1_655 ? O1 Cu1 O7 105.12(7) . 1_655 ? O1 Cu1 O7 74.88(7) 2_865 1_655 ? O9 Cu1 O7 72.93(8) 2_865 2_765 ? O9 Cu1 O7 107.07(8) . 2_765 ? O1 Cu1 O7 74.88(7) . 2_765 ? O1 Cu1 O7 105.12(7) 2_865 2_765 ? O7 Cu1 O7 180.00(9) 1_655 2_765 ? O9 Cu1 Cu3 41.69(6) 2_865 2_865 ? O9 Cu1 Cu3 138.31(6) . 2_865 ? O1 Cu1 Cu3 56.05(5) . 2_865 ? O1 Cu1 Cu3 123.95(5) 2_865 2_865 ? O7 Cu1 Cu3 137.51(4) 1_655 2_865 ? O7 Cu1 Cu3 42.49(4) 2_765 2_865 ? O9 Cu1 Cu3 138.31(6) 2_865 . ? O9 Cu1 Cu3 41.69(6) . . ? O1 Cu1 Cu3 123.95(5) . . ? O1 Cu1 Cu3 56.05(5) 2_865 . ? O7 Cu1 Cu3 42.49(4) 1_655 . ? O7 Cu1 Cu3 137.51(4) 2_765 . ? Cu3 Cu1 Cu3 180.000(17) 2_865 . ? O9 Cu1 Cu2 154.03(6) 2_865 . ? O9 Cu1 Cu2 25.97(6) . . ? O1 Cu1 Cu2 71.31(5) . . ? O1 Cu1 Cu2 108.69(5) 2_865 . ? O7 Cu1 Cu2 68.17(4) 1_655 . ? O7 Cu1 Cu2 111.83(4) 2_765 . ? Cu3 Cu1 Cu2 124.706(11) 2_865 . ? Cu3 Cu1 Cu2 55.294(11) . . ? O5 Cu2 O9 169.96(8) . . ? O5 Cu2 O2 95.80(8) . . ? O9 Cu2 O2 92.88(8) . . ? O5 Cu2 O3 86.16(8) . 2_765 ? O9 Cu2 O3 88.09(8) . 2_765 ? O2 Cu2 O3 155.16(9) . 2_765 ? O5 Cu2 O8 83.89(8) . 1_655 ? O9 Cu2 O8 89.76(8) . 1_655 ? O2 Cu2 O8 99.17(9) . 1_655 ? O3 Cu2 O8 105.66(9) 2_765 1_655 ? O5 Cu2 Cu3 130.69(6) . . ? O9 Cu2 Cu3 39.33(6) . . ? O2 Cu2 Cu3 122.95(6) . . ? O3 Cu2 Cu3 71.09(6) 2_765 . ? O8 Cu2 Cu3 62.55(6) 1_655 . ? O5 Cu2 Cu1 156.82(6) . . ? O9 Cu2 Cu1 25.77(6) . . ? O2 Cu2 Cu1 71.77(6) . . ? O3 Cu2 Cu1 113.47(6) 2_765 . ? O8 Cu2 Cu1 79.09(5) 1_655 . ? Cu3 Cu2 Cu1 52.468(11) . . ? O5 Cu2 Cu3 141.72(6) . 2_865 ? O9 Cu2 Cu3 45.79(5) . 2_865 ? O2 Cu2 Cu3 47.64(6) . 2_865 ? O3 Cu2 Cu3 131.47(6) 2_765 2_865 ? O8 Cu2 Cu3 90.68(6) 1_655 2_865 ? Cu3 Cu2 Cu3 77.378(14) . 2_865 ? Cu1 Cu2 Cu3 24.909(6) . 2_865 ? N2 Cu3 O9 174.57(9) . . ? N2 Cu3 O4 93.25(9) . 2_765 ? O9 Cu3 O4 89.81(8) . 2_765 ? N2 Cu3 O7 90.23(9) . 1_655 ? O9 Cu3 O7 87.72(8) . 1_655 ? O4 Cu3 O7 167.51(8) 2_765 1_655 ? N2 Cu3 O1 101.07(8) . 2_865 ? O9 Cu3 O1 73.58(7) . 2_865 ? O4 Cu3 O1 113.14(8) 2_765 2_865 ? O7 Cu3 O1 77.85(7) 1_655 2_865 ? N2 Cu3 O8 107.61(8) . 1_655 ? O9 Cu3 O8 74.93(8) . 1_655 ? O4 Cu3 O8 116.08(7) 2_765 1_655 ? O7 Cu3 O8 51.49(7) 1_655 1_655 ? O1 Cu3 O8 120.29(6) 2_865 1_655 ? N2 Cu3 Cu1 133.65(7) . . ? O9 Cu3 Cu1 41.29(6) . . ? O4 Cu3 Cu1 123.24(6) 2_765 . ? O7 Cu3 Cu1 60.62(6) 1_655 . ? O1 Cu3 Cu1 41.65(4) 2_865 . ? O8 Cu3 Cu1 82.78(5) 1_655 . ? N2 Cu3 Cu2 145.49(7) . . ? O9 Cu3 Cu2 39.31(6) . . ? O4 Cu3 Cu2 84.81(6) 2_765 . ? O7 Cu3 Cu2 85.53(5) 1_655 . ? O1 Cu3 Cu2 111.38(4) 2_865 . ? O8 Cu3 Cu2 45.45(4) 1_655 . ? Cu1 Cu3 Cu2 72.238(13) . . ? C7 O1 Cu1 134.19(17) . . ? C7 O1 Cu3 134.92(16) . 2_865 ? Cu1 O1 Cu3 82.30(6) . 2_865 ? C7 O2 Cu2 134.11(18) . . ? C8 O3 Cu2 131.03(18) . 2_765 ? C8 O4 Cu3 118.75(17) . 2_765 ? C15 O5 Cu2 130.73(18) . . ? C16 O7 Cu3 110.30(17) . 1_455 ? C16 O8 Cu2 125.60(18) . 1_455 ? Cu1 O9 Cu2 128.26(11) . . ? Cu1 O9 Cu3 97.02(9) . . ? Cu2 O9 Cu3 101.37(9) . . ? Cu1 O9 H1W 103(3) . . ? Cu2 O9 H1W 111(3) . . ? Cu3 O9 H1W 116(3) . . ? H2W O10 H3W 93(6) . . ? C18 N1 C20 107.9(2) . . ? C18 N1 C17 126.8(2) . . ? C20 N1 C17 125.2(2) . . ? C18 N2 C19 106.5(2) . . ? C18 N2 Cu3 124.64(19) . . ? C19 N2 Cu3 127.37(19) . . ? C6 C1 C2 119.6(2) . . ? C6 C1 C7 117.7(2) . . ? C2 C1 C7 122.6(2) . . ? C3 C2 C1 119.1(2) . . ? C3 C2 C8 119.9(2) . . ? C1 C2 C8 120.8(2) . . ? C4 C3 C2 120.5(3) . . ? C4 C3 H3A 119.7 . . ? C2 C3 H3A 119.7 . . ? C5 C4 C3 120.1(3) . . ? C5 C4 H4A 120.0 . . ? C3 C4 H4A 120.0 . . ? C4 C5 C6 119.9(3) . . ? C4 C5 H5A 120.0 . . ? C6 C5 H5A 120.0 . . ? C1 C6 C5 120.7(3) . . ? C1 C6 H6A 119.6 . . ? C5 C6 H6A 119.6 . . ? O2 C7 O1 127.1(2) . . ? O2 C7 C1 117.8(2) . . ? O1 C7 C1 114.8(2) . . ? O3 C8 O4 125.3(2) . . ? O3 C8 C2 117.2(2) . . ? O4 C8 C2 117.4(2) . . ? C14 C9 C10 119.6(2) . . ? C14 C9 C15 118.3(2) . . ? C10 C9 C15 122.0(2) . . ? C11 C10 C9 119.2(2) . . ? C11 C10 C16 118.0(2) . . ? C9 C10 C16 122.5(2) . . ? C12 C11 C10 120.9(3) . . ? C12 C11 H11A 119.6 . . ? C10 C11 H11A 119.6 . . ? C11 C12 C13 119.9(3) . . ? C11 C12 H12A 120.0 . . ? C13 C12 H12A 120.0 . . ? C12 C13 C14 120.0(3) . . ? C12 C13 H13A 120.0 . . ? C14 C13 H13A 120.0 . . ? C13 C14 C9 120.3(3) . . ? C13 C14 H14A 119.9 . . ? C9 C14 H14A 119.9 . . ? O6 C15 O5 127.4(3) . . ? O6 C15 C9 117.6(2) . . ? O5 C15 C9 114.9(2) . . ? O8 C16 O7 123.0(3) . . ? O8 C16 C10 118.7(2) . . ? O7 C16 C10 118.1(2) . . ? N1 C17 C17 110.0(3) . 2_956 ? N1 C17 H17A 109.7 . . ? C17 C17 H17A 109.7 2_956 . ? N1 C17 H17B 109.7 . . ? C17 C17 H17B 109.7 2_956 . ? H17A C17 H17B 108.2 . . ? N2 C18 N1 110.3(2) . . ? N2 C18 H18A 124.9 . . ? N1 C18 H18A 124.9 . . ? C20 C19 N2 109.2(3) . . ? C20 C19 H19A 125.4 . . ? N2 C19 H19A 125.4 . . ? C19 C20 N1 106.1(3) . . ? C19 C20 H20A 127.0 . . ? N1 C20 H20A 127.0 . . ? 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 O9 Cu1 Cu2 O5 -23.6(2) 2_865 . . . ? O9 Cu1 Cu2 O5 156.4(2) . . . . ? O1 Cu1 Cu2 O5 -54.94(15) . . . . ? O1 Cu1 Cu2 O5 125.06(15) 2_865 . . . ? O7 Cu1 Cu2 O5 60.66(15) 1_655 . . . ? O7 Cu1 Cu2 O5 -119.34(15) 2_765 . . . ? Cu3 Cu1 Cu2 O5 -72.87(14) 2_865 . . . ? Cu3 Cu1 Cu2 O5 107.13(14) . . . . ? O9 Cu1 Cu2 O9 180.0 2_865 . . . ? O1 Cu1 Cu2 O9 148.66(15) . . . . ? O1 Cu1 Cu2 O9 -31.34(15) 2_865 . . . ? O7 Cu1 Cu2 O9 -95.74(15) 1_655 . . . ? O7 Cu1 Cu2 O9 84.26(15) 2_765 . . . ? Cu3 Cu1 Cu2 O9 130.73(14) 2_865 . . . ? Cu3 Cu1 Cu2 O9 -49.27(14) . . . . ? O9 Cu1 Cu2 O2 36.47(15) 2_865 . . . ? O9 Cu1 Cu2 O2 -143.53(15) . . . . ? O1 Cu1 Cu2 O2 5.13(9) . . . . ? O1 Cu1 Cu2 O2 -174.87(9) 2_865 . . . ? O7 Cu1 Cu2 O2 120.73(8) 1_655 . . . ? O7 Cu1 Cu2 O2 -59.27(8) 2_765 . . . ? Cu3 Cu1 Cu2 O2 -12.80(7) 2_865 . . . ? Cu3 Cu1 Cu2 O2 167.20(7) . . . . ? O9 Cu1 Cu2 O3 -169.55(15) 2_865 . . 2_765 ? O9 Cu1 Cu2 O3 10.45(15) . . . 2_765 ? O1 Cu1 Cu2 O3 159.11(9) . . . 2_765 ? O1 Cu1 Cu2 O3 -20.89(9) 2_865 . . 2_765 ? O7 Cu1 Cu2 O3 -85.29(8) 1_655 . . 2_765 ? O7 Cu1 Cu2 O3 94.71(8) 2_765 . . 2_765 ? Cu3 Cu1 Cu2 O3 141.17(7) 2_865 . . 2_765 ? Cu3 Cu1 Cu2 O3 -38.83(7) . . . 2_765 ? O9 Cu1 Cu2 O8 -67.08(15) 2_865 . . 1_655 ? O9 Cu1 Cu2 O8 112.92(15) . . . 1_655 ? O1 Cu1 Cu2 O8 -98.42(9) . . . 1_655 ? O1 Cu1 Cu2 O8 81.58(9) 2_865 . . 1_655 ? O7 Cu1 Cu2 O8 17.18(8) 1_655 . . 1_655 ? O7 Cu1 Cu2 O8 -162.82(8) 2_765 . . 1_655 ? Cu3 Cu1 Cu2 O8 -116.36(6) 2_865 . . 1_655 ? Cu3 Cu1 Cu2 O8 63.64(6) . . . 1_655 ? O9 Cu1 Cu2 Cu3 -130.73(14) 2_865 . . . ? O9 Cu1 Cu2 Cu3 49.27(14) . . . . ? O1 Cu1 Cu2 Cu3 -162.07(6) . . . . ? O1 Cu1 Cu2 Cu3 17.93(6) 2_865 . . . ? O7 Cu1 Cu2 Cu3 -46.47(4) 1_655 . . . ? O7 Cu1 Cu2 Cu3 133.53(4) 2_765 . . . ? Cu3 Cu1 Cu2 Cu3 180.0 2_865 . . . ? O9 Cu1 Cu2 Cu3 49.27(14) 2_865 . . 2_865 ? O9 Cu1 Cu2 Cu3 -130.73(14) . . . 2_865 ? O1 Cu1 Cu2 Cu3 17.93(6) . . . 2_865 ? O1 Cu1 Cu2 Cu3 -162.07(6) 2_865 . . 2_865 ? O7 Cu1 Cu2 Cu3 133.53(4) 1_655 . . 2_865 ? O7 Cu1 Cu2 Cu3 -46.47(4) 2_765 . . 2_865 ? Cu3 Cu1 Cu2 Cu3 180.0 . . . 2_865 ? O9 Cu1 Cu3 N2 -2.84(13) 2_865 . . . ? O9 Cu1 Cu3 N2 177.16(13) . . . . ? O1 Cu1 Cu3 N2 -132.32(12) . . . . ? O1 Cu1 Cu3 N2 47.68(12) 2_865 . . . ? O7 Cu1 Cu3 N2 -57.95(11) 1_655 . . . ? O7 Cu1 Cu3 N2 122.05(11) 2_765 . . . ? Cu2 Cu1 Cu3 N2 -152.91(9) . . . . ? O9 Cu1 Cu3 O9 180.0 2_865 . . . ? O1 Cu1 Cu3 O9 50.52(12) . . . . ? O1 Cu1 Cu3 O9 -129.48(12) 2_865 . . . ? O7 Cu1 Cu3 O9 124.89(11) 1_655 . . . ? O7 Cu1 Cu3 O9 -55.11(11) 2_765 . . . ? Cu2 Cu1 Cu3 O9 29.94(9) . . . . ? O9 Cu1 Cu3 O4 -138.81(12) 2_865 . . 2_765 ? O9 Cu1 Cu3 O4 41.19(12) . . . 2_765 ? O1 Cu1 Cu3 O4 91.71(10) . . . 2_765 ? O1 Cu1 Cu3 O4 -88.29(10) 2_865 . . 2_765 ? O7 Cu1 Cu3 O4 166.08(9) 1_655 . . 2_765 ? O7 Cu1 Cu3 O4 -13.92(9) 2_765 . . 2_765 ? Cu2 Cu1 Cu3 O4 71.12(7) . . . 2_765 ? O9 Cu1 Cu3 O7 55.11(11) 2_865 . . 1_655 ? O9 Cu1 Cu3 O7 -124.89(11) . . . 1_655 ? O1 Cu1 Cu3 O7 -74.37(9) . . . 1_655 ? O1 Cu1 Cu3 O7 105.63(9) 2_865 . . 1_655 ? O7 Cu1 Cu3 O7 180.0 2_765 . . 1_655 ? Cu2 Cu1 Cu3 O7 -94.96(6) . . . 1_655 ? O9 Cu1 Cu3 O1 -50.52(12) 2_865 . . 2_865 ? O9 Cu1 Cu3 O1 129.48(12) . . . 2_865 ? O1 Cu1 Cu3 O1 180.0 . . . 2_865 ? O7 Cu1 Cu3 O1 -105.63(9) 1_655 . . 2_865 ? O7 Cu1 Cu3 O1 74.37(9) 2_765 . . 2_865 ? Cu2 Cu1 Cu3 O1 159.41(7) . . . 2_865 ? O9 Cu1 Cu3 O8 104.65(10) 2_865 . . 1_655 ? O9 Cu1 Cu3 O8 -75.35(10) . . . 1_655 ? O1 Cu1 Cu3 O8 -24.83(8) . . . 1_655 ? O1 Cu1 Cu3 O8 155.17(8) 2_865 . . 1_655 ? O7 Cu1 Cu3 O8 49.54(7) 1_655 . . 1_655 ? O7 Cu1 Cu3 O8 -130.46(7) 2_765 . . 1_655 ? Cu2 Cu1 Cu3 O8 -45.41(4) . . . 1_655 ? O9 Cu1 Cu3 Cu2 150.06(9) 2_865 . . . ? O9 Cu1 Cu3 Cu2 -29.94(9) . . . . ? O1 Cu1 Cu3 Cu2 20.59(7) . . . . ? O1 Cu1 Cu3 Cu2 -159.41(7) 2_865 . . . ? O7 Cu1 Cu3 Cu2 94.96(6) 1_655 . . . ? O7 Cu1 Cu3 Cu2 -85.04(6) 2_765 . . . ? O5 Cu2 Cu3 N2 -5.82(14) . . . . ? O9 Cu2 Cu3 N2 175.76(16) . . . . ? O2 Cu2 Cu3 N2 129.91(14) . . . . ? O3 Cu2 Cu3 N2 -73.00(14) 2_765 . . . ? O8 Cu2 Cu3 N2 46.96(14) 1_655 . . . ? Cu1 Cu2 Cu3 N2 144.44(12) . . . . ? Cu3 Cu2 Cu3 N2 144.44(12) 2_865 . . . ? O5 Cu2 Cu3 O9 178.42(12) . . . . ? O2 Cu2 Cu3 O9 -45.84(12) . . . . ? O3 Cu2 Cu3 O9 111.24(11) 2_765 . . . ? O8 Cu2 Cu3 O9 -128.80(12) 1_655 . . . ? Cu1 Cu2 Cu3 O9 -31.32(10) . . . . ? Cu3 Cu2 Cu3 O9 -31.32(10) 2_865 . . . ? O5 Cu2 Cu3 O4 82.36(10) . . . 2_765 ? O9 Cu2 Cu3 O4 -96.06(11) . . . 2_765 ? O2 Cu2 Cu3 O4 -141.91(9) . . . 2_765 ? O3 Cu2 Cu3 O4 15.18(8) 2_765 . . 2_765 ? O8 Cu2 Cu3 O4 135.14(9) 1_655 . . 2_765 ? Cu1 Cu2 Cu3 O4 -127.38(6) . . . 2_765 ? Cu3 Cu2 Cu3 O4 -127.38(6) 2_865 . . 2_765 ? O5 Cu2 Cu3 O7 -89.71(9) . . . 1_655 ? O9 Cu2 Cu3 O7 91.87(11) . . . 1_655 ? O2 Cu2 Cu3 O7 46.03(9) . . . 1_655 ? O3 Cu2 Cu3 O7 -156.89(8) 2_765 . . 1_655 ? O8 Cu2 Cu3 O7 -36.93(8) 1_655 . . 1_655 ? Cu1 Cu2 Cu3 O7 60.55(6) . . . 1_655 ? Cu3 Cu2 Cu3 O7 60.55(6) 2_865 . . 1_655 ? O5 Cu2 Cu3 O1 -164.79(9) . . . 2_865 ? O9 Cu2 Cu3 O1 16.79(11) . . . 2_865 ? O2 Cu2 Cu3 O1 -29.06(9) . . . 2_865 ? O3 Cu2 Cu3 O1 128.03(8) 2_765 . . 2_865 ? O8 Cu2 Cu3 O1 -112.01(8) 1_655 . . 2_865 ? Cu1 Cu2 Cu3 O1 -14.53(5) . . . 2_865 ? Cu3 Cu2 Cu3 O1 -14.53(5) 2_865 . . 2_865 ? O5 Cu2 Cu3 O8 -52.78(10) . . . 1_655 ? O9 Cu2 Cu3 O8 128.80(12) . . . 1_655 ? O2 Cu2 Cu3 O8 82.95(10) . . . 1_655 ? O3 Cu2 Cu3 O8 -119.96(9) 2_765 . . 1_655 ? Cu1 Cu2 Cu3 O8 97.48(6) . . . 1_655 ? Cu3 Cu2 Cu3 O8 97.48(6) 2_865 . . 1_655 ? O5 Cu2 Cu3 Cu1 -150.26(8) . . . . ? O9 Cu2 Cu3 Cu1 31.32(10) . . . . ? O2 Cu2 Cu3 Cu1 -14.52(7) . . . . ? O3 Cu2 Cu3 Cu1 142.56(6) 2_765 . . . ? O8 Cu2 Cu3 Cu1 -97.48(6) 1_655 . . . ? Cu3 Cu2 Cu3 Cu1 0.0 2_865 . . . ? O9 Cu1 O1 C7 -179.5(3) 2_865 . . . ? O9 Cu1 O1 C7 0.5(3) . . . . ? O7 Cu1 O1 C7 -72.8(3) 1_655 . . . ? O7 Cu1 O1 C7 107.2(3) 2_765 . . . ? Cu3 Cu1 O1 C7 149.6(3) 2_865 . . . ? Cu3 Cu1 O1 C7 -30.4(3) . . . . ? Cu2 Cu1 O1 C7 -12.6(2) . . . . ? O9 Cu1 O1 Cu3 30.96(7) 2_865 . . 2_865 ? O9 Cu1 O1 Cu3 -149.04(7) . . . 2_865 ? O7 Cu1 O1 Cu3 137.63(5) 1_655 . . 2_865 ? O7 Cu1 O1 Cu3 -42.37(5) 2_765 . . 2_865 ? Cu3 Cu1 O1 Cu3 180.0 . . . 2_865 ? Cu2 Cu1 O1 Cu3 -162.23(6) . . . 2_865 ? O5 Cu2 O2 C7 158.9(3) . . . . ? O9 Cu2 O2 C7 -16.0(3) . . . . ? O3 Cu2 O2 C7 -107.7(3) 2_765 . . . ? O8 Cu2 O2 C7 74.2(3) 1_655 . . . ? Cu3 Cu2 O2 C7 11.1(3) . . . . ? Cu1 Cu2 O2 C7 -1.0(2) . . . . ? Cu3 Cu2 O2 C7 -8.3(2) 2_865 . . . ? O9 Cu2 O5 C15 -170.7(4) . . . . ? O2 Cu2 O5 C15 39.6(2) . . . . ? O3 Cu2 O5 C15 -115.6(2) 2_765 . . . ? O8 Cu2 O5 C15 138.2(2) 1_655 . . . ? Cu3 Cu2 O5 C15 -176.48(19) . . . . ? Cu1 Cu2 O5 C15 95.4(3) . . . . ? Cu3 Cu2 O5 C15 54.9(3) 2_865 . . . ? O1 Cu1 O9 Cu2 -29.59(14) . . . . ? O1 Cu1 O9 Cu2 150.41(14) 2_865 . . . ? O7 Cu1 O9 Cu2 75.07(13) 1_655 . . . ? O7 Cu1 O9 Cu2 -104.93(13) 2_765 . . . ? Cu3 Cu1 O9 Cu2 -69.51(17) 2_865 . . . ? Cu3 Cu1 O9 Cu2 110.49(17) . . . . ? O1 Cu1 O9 Cu3 -140.08(9) . . . . ? O1 Cu1 O9 Cu3 39.92(9) 2_865 . . . ? O7 Cu1 O9 Cu3 -35.42(7) 1_655 . . . ? O7 Cu1 O9 Cu3 144.58(7) 2_765 . . . ? Cu3 Cu1 O9 Cu3 180.0 2_865 . . . ? Cu2 Cu1 O9 Cu3 -110.49(17) . . . . ? O5 Cu2 O9 Cu1 -115.4(4) . . . . ? O2 Cu2 O9 Cu1 34.42(14) . . . . ? O3 Cu2 O9 Cu1 -170.42(14) 2_765 . . . ? O8 Cu2 O9 Cu1 -64.75(14) 1_655 . . . ? Cu3 Cu2 O9 Cu1 -108.50(18) . . . . ? Cu3 Cu2 O9 Cu1 26.44(7) 2_865 . . . ? O5 Cu2 O9 Cu3 -6.9(5) . . . . ? O2 Cu2 O9 Cu3 142.93(10) . . . . ? O3 Cu2 O9 Cu3 -61.92(10) 2_765 . . . ? O8 Cu2 O9 Cu3 43.76(10) 1_655 . . . ? Cu1 Cu2 O9 Cu3 108.50(18) . . . . ? Cu3 Cu2 O9 Cu3 134.95(13) 2_865 . . . ? O4 Cu3 O9 Cu1 -146.58(9) 2_765 . . . ? O7 Cu3 O9 Cu1 45.67(9) 1_655 . . . ? O1 Cu3 O9 Cu1 -32.33(7) 2_865 . . . ? O8 Cu3 O9 Cu1 96.28(9) 1_655 . . . ? Cu2 Cu3 O9 Cu1 131.39(14) . . . . ? O4 Cu3 O9 Cu2 82.03(10) 2_765 . . . ? O7 Cu3 O9 Cu2 -85.72(9) 1_655 . . . ? O1 Cu3 O9 Cu2 -163.72(10) 2_865 . . . ? O8 Cu3 O9 Cu2 -35.11(8) 1_655 . . . ? Cu1 Cu3 O9 Cu2 -131.39(14) . . . . ? O4 Cu3 N2 C18 164.1(2) 2_765 . . . ? O7 Cu3 N2 C18 -27.9(2) 1_655 . . . ? O1 Cu3 N2 C18 49.8(2) 2_865 . . . ? O8 Cu3 N2 C18 -77.2(2) 1_655 . . . ? Cu1 Cu3 N2 C18 19.7(3) . . . . ? Cu2 Cu3 N2 C18 -110.3(2) . . . . ? O4 Cu3 N2 C19 0.2(3) 2_765 . . . ? O7 Cu3 N2 C19 168.2(3) 1_655 . . . ? O1 Cu3 N2 C19 -114.2(2) 2_865 . . . ? O8 Cu3 N2 C19 118.9(2) 1_655 . . . ? Cu1 Cu3 N2 C19 -144.2(2) . . . . ? Cu2 Cu3 N2 C19 85.8(3) . . . . ? C6 C1 C2 C3 -3.3(4) . . . . ? C7 C1 C2 C3 172.1(2) . . . . ? C6 C1 C2 C8 171.9(2) . . . . ? C7 C1 C2 C8 -12.7(4) . . . . ? C1 C2 C3 C4 2.2(4) . . . . ? C8 C2 C3 C4 -173.0(3) . . . . ? C2 C3 C4 C5 -0.2(4) . . . . ? C3 C4 C5 C6 -0.7(4) . . . . ? C2 C1 C6 C5 2.4(4) . . . . ? C7 C1 C6 C5 -173.2(2) . . . . ? C4 C5 C6 C1 -0.4(4) . . . . ? Cu2 O2 C7 O1 -7.2(5) . . . . ? Cu2 O2 C7 C1 179.37(18) . . . . ? Cu1 O1 C7 O2 17.7(4) . . . . ? Cu3 O1 C7 O2 152.6(2) 2_865 . . . ? Cu1 O1 C7 C1 -168.68(17) . . . . ? Cu3 O1 C7 C1 -33.8(4) 2_865 . . . ? C6 C1 C7 O2 128.1(3) . . . . ? C2 C1 C7 O2 -47.3(4) . . . . ? C6 C1 C7 O1 -46.1(3) . . . . ? C2 C1 C7 O1 138.4(3) . . . . ? Cu2 O3 C8 O4 -38.8(4) 2_765 . . . ? Cu2 O3 C8 C2 144.7(2) 2_765 . . . ? Cu3 O4 C8 O3 10.7(4) 2_765 . . . ? Cu3 O4 C8 C2 -172.72(17) 2_765 . . . ? C3 C2 C8 O3 144.8(3) . . . . ? C1 C2 C8 O3 -30.3(4) . . . . ? C3 C2 C8 O4 -32.0(4) . . . . ? C1 C2 C8 O4 152.8(2) . . . . ? C14 C9 C10 C11 3.4(4) . . . . ? C15 C9 C10 C11 -172.3(2) . . . . ? C14 C9 C10 C16 -170.3(2) . . . . ? C15 C9 C10 C16 14.0(4) . . . . ? C9 C10 C11 C12 -1.7(4) . . . . ? C16 C10 C11 C12 172.3(2) . . . . ? C10 C11 C12 C13 -1.2(4) . . . . ? C11 C12 C13 C14 2.4(4) . . . . ? C12 C13 C14 C9 -0.7(4) . . . . ? C10 C9 C14 C13 -2.2(4) . . . . ? C15 C9 C14 C13 173.7(2) . . . . ? Cu2 O5 C15 O6 2.8(4) . . . . ? Cu2 O5 C15 C9 -173.20(16) . . . . ? C14 C9 C15 O6 -110.0(3) . . . . ? C10 C9 C15 O6 65.8(3) . . . . ? C14 C9 C15 O5 66.5(3) . . . . ? C10 C9 C15 O5 -117.8(3) . . . . ? Cu2 O8 C16 O7 -42.2(4) 1_455 . . . ? Cu2 O8 C16 C10 141.9(2) 1_455 . . . ? Cu3 O7 C16 O8 -15.0(3) 1_455 . . . ? Cu3 O7 C16 C10 160.84(18) 1_455 . . . ? C11 C10 C16 O8 18.5(4) . . . . ? C9 C10 C16 O8 -167.7(3) . . . . ? C11 C10 C16 O7 -157.5(2) . . . . ? C9 C10 C16 O7 16.2(4) . . . . ? C18 N1 C17 C17 120.9(3) . . . 2_956 ? C20 N1 C17 C17 -62.3(4) . . . 2_956 ? C19 N2 C18 N1 -0.4(3) . . . . ? Cu3 N2 C18 N1 -167.13(18) . . . . ? C20 N1 C18 N2 0.6(3) . . . . ? C17 N1 C18 N2 177.8(3) . . . . ? C18 N2 C19 C20 0.1(3) . . . . ? Cu3 N2 C19 C20 166.3(2) . . . . ? N2 C19 C20 N1 0.3(4) . . . . ? C18 N1 C20 C19 -0.5(3) . . . . ? C17 N1 C20 C19 -177.8(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O9 H1W O6 0.68(4) 1.92(4) 2.567(3) 163(4) 2_765 O10 H2W O5 0.88(7) 2.09(7) 2.935(4) 160(5) 2_766 O10 H3W O8 0.73(7) 2.42(7) 2.843(4) 118(7) 2_666 _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.484 _refine_diff_density_min -0.516 _refine_diff_density_rms 0.083