Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Matthias Epple' _publ_contact_author_address ; Inorganic Chemistry University of Duisburg-Essen Universitaetsstrasse 5-7 Festkorperchemie Essen D-45117 GERMANY ; _publ_contact_author_email MATTHIAS.EPPLE@UNI-ESSEN.DE _publ_section_title ; Crystal structure and thermochemical reactivity of an unusual copper complex which contains copper in four different coordination geometries ; loop_ _publ_author_name 'Matthias Epple' 'Roland Boese' 'Georg Jansen' 'Rainer Weiss' # Attachment 'cudiethm_1.cif' data_cudiethm _database_code_depnum_ccdc_archive 'CCDC 289063' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H34 Cu4 N14 O' _chemical_formula_weight 668.71 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' '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.7059(7) _cell_length_b 8.6082(8) _cell_length_c 20.7908(19) _cell_angle_alpha 88.035(2) _cell_angle_beta 86.732(2) _cell_angle_gamma 65.656(2) _cell_volume 1254.4(2) _cell_formula_units_Z 2 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.770 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 680 _exptl_absorpt_coefficient_mu 3.382 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9250 _diffrn_reflns_av_R_equivalents 0.0229 _diffrn_reflns_av_sigmaI/netI 0.0459 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 28.51 _reflns_number_total 6066 _reflns_number_gt 4699 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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^)+(0.0402P)^2^+0.3158P] 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 6066 _refine_ls_number_parameters 301 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0500 _refine_ls_R_factor_gt 0.0321 _refine_ls_wR_factor_ref 0.0808 _refine_ls_wR_factor_gt 0.0736 _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_restrained_S_all 0.997 _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 0.34194(5) 0.73565(4) 0.253781(16) 0.01930(9) Uani 1 1 d . . . C1 C 0.7239(4) 0.6603(4) 0.28637(15) 0.0292(7) Uani 1 1 d . . . H1A H 0.8105 0.6620 0.3188 0.035 Uiso 1 1 d R . . H1B H 0.7757 0.6758 0.2437 0.035 Uiso 1 1 d R . . N1 N 0.5309(3) 0.7978(3) 0.29879(12) 0.0244(5) Uani 1 1 d . . . H1C H 0.4979 0.8056 0.3441 0.029 Uiso 1 1 d R . . H1D H 0.5327 0.9059 0.2793 0.029 Uiso 1 1 d R . . Cu2 Cu 0.08643(5) 0.44223(4) 0.444835(16) 0.01979(9) Uani 1 1 d . . . C2 C 0.7024(4) 0.4942(4) 0.29017(14) 0.0283(6) Uani 1 1 d . . . H2A H 0.8252 0.3989 0.2803 0.034 Uiso 1 1 d R . . H2B H 0.6570 0.4764 0.3336 0.034 Uiso 1 1 d R . . N2 N 0.5613(3) 0.5028(3) 0.24306(12) 0.0262(5) Uani 1 1 d . . . H2C H 0.6260 0.4996 0.2023 0.031 Uiso 1 1 d R . . H2D H 0.5296 0.4090 0.2548 0.031 Uiso 1 1 d R . . C3 C -0.0406(4) 0.9660(4) 0.24044(15) 0.0296(7) Uani 1 1 d . . . H3A H -0.1391 1.0808 0.2330 0.036 Uiso 1 1 d R . . H3B H -0.0878 0.9104 0.2748 0.036 Uiso 1 1 d R . . N3 N 0.1380(3) 0.9742(3) 0.25843(12) 0.0248(5) Uani 1 1 d . . . H3C H 0.1686 1.0357 0.2306 0.030 Uiso 1 1 d R . . H3D H 0.1466 1.0001 0.3009 0.030 Uiso 1 1 d R . . C4 C 0.0050(4) 0.8638(4) 0.17951(15) 0.0288(7) Uani 1 1 d . . . H4A H -0.1044 0.8415 0.1683 0.035 Uiso 1 1 d R . . H4B H 0.0340 0.9282 0.1439 0.035 Uiso 1 1 d R . . N4 N 0.1722(3) 0.6998(3) 0.18903(11) 0.0244(5) Uani 1 1 d . . . H4C H 0.1174 0.6352 0.2089 0.029 Uiso 1 1 d R . . H4D H 0.2312 0.6832 0.1507 0.029 Uiso 1 1 d R . . C5 C 0.1770(4) 0.5701(3) 0.38139(12) 0.0179(5) Uani 1 1 d . . . N5 N 0.2229(3) 0.6403(3) 0.34088(12) 0.0255(5) Uani 1 1 d . . . N6 N 0.1765(4) 0.0832(3) 0.39212(13) 0.0339(6) Uani 1 1 d . . . C6 C 0.1413(4) 0.2131(3) 0.41364(13) 0.0217(6) Uani 1 1 d . . . N7 N -0.3527(4) 0.6606(3) 0.43989(12) 0.0300(6) Uani 1 1 d . . . C7 C -0.2112(4) 0.5881(3) 0.46403(13) 0.0216(6) Uani 1 1 d . . . C11 C 0.6539(4) 0.1501(4) 0.08748(14) 0.0269(6) Uani 1 1 d . . . H11A H 0.7461 0.1963 0.0974 0.032 Uiso 1 1 d R . . H11B H 0.6350 0.0864 0.1252 0.032 Uiso 1 1 d R . . Cu11 Cu 0.5000 0.0000 0.0000 0.02146(11) Uani 1 2 d S . . N11 N 0.7240(3) 0.0371(3) 0.03079(12) 0.0240(5) Uani 1 1 d . . . H11C H 0.7531 0.0929 -0.0063 0.029 Uiso 1 1 d R . . H11D H 0.8230 -0.0751 0.0420 0.029 Uiso 1 1 d R . . C12 C 0.4670(4) 0.2912(3) 0.07031(15) 0.0254(6) Uani 1 1 d . . . H12A H 0.4070 0.3635 0.1077 0.030 Uiso 1 1 d R . . H12B H 0.4884 0.3621 0.0356 0.030 Uiso 1 1 d R . . N12 N 0.3431(3) 0.2122(3) 0.04878(11) 0.0233(5) Uani 1 1 d . . . H12C H 0.3008 0.1823 0.0885 0.028 Uiso 1 1 d R . . H12D H 0.2512 0.2948 0.0263 0.028 Uiso 1 1 d R . . Cu21 Cu 0.0000 0.0000 0.5000 0.01840(11) Uani 1 2 d S . . C21 C -0.3274(4) 0.2260(4) 0.43622(15) 0.0301(7) Uani 1 1 d . . . H21A H -0.2576 0.2580 0.4012 0.036 Uiso 1 1 d R . . H21B H -0.4597 0.3114 0.4383 0.036 Uiso 1 1 d R . . N21 N -0.2373(3) 0.2191(3) 0.49738(11) 0.0204(5) Uani 1 1 d . . . H21C H -0.3219 0.2153 0.5330 0.025 Uiso 1 1 d R . . H21D H -0.1999 0.3081 0.4954 0.025 Uiso 1 1 d R . . C22 C -0.3211(5) 0.0534(4) 0.42479(17) 0.0343(7) Uani 1 1 d . . . H22A H -0.4093 0.0303 0.4554 0.041 Uiso 1 1 d R . . H22B H -0.3597 0.0486 0.3810 0.041 Uiso 1 1 d R . . N22 N -0.1238(3) -0.0738(3) 0.43186(11) 0.0217(5) Uani 1 1 d . . . H22C H -0.0364 -0.0803 0.4014 0.026 Uiso 1 1 d R . . H22D H -0.1276 -0.1735 0.4485 0.026 Uiso 1 1 d R . . Cu31 Cu 0.82652(5) 0.50124(4) 0.088725(17) 0.02739(10) Uani 1 1 d . . . N31 N 0.4771(4) 0.8383(3) 0.11565(15) 0.0412(7) Uani 1 1 d . . . C31 C 0.6067(4) 0.7127(4) 0.10573(14) 0.0275(6) Uani 1 1 d . . . N32 N 0.9020(4) 0.2962(3) -0.03694(13) 0.0353(6) Uani 1 1 d . . . C32 C 0.8730(4) 0.3774(3) 0.00807(14) 0.0233(6) Uani 1 1 d . . . N33 N 1.1212(4) 0.3172(3) 0.19105(13) 0.0349(6) Uani 1 1 d . . . C33 C 1.0035(4) 0.3858(4) 0.15533(14) 0.0268(6) Uani 1 1 d . . . O41 O 0.4315(3) 0.2070(3) 0.27509(11) 0.0377(5) Uani 1 1 d . . . H41A H 0.3373 0.2384 0.2532 0.057 Uiso 1 1 d R . . H41B H 0.3609 0.2411 0.3096 0.057 Uiso 1 1 d 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 0.01973(17) 0.01892(15) 0.02065(17) 0.00035(12) -0.00286(13) -0.00916(13) C1 0.0216(15) 0.0424(17) 0.0262(15) 0.0055(13) -0.0041(12) -0.0158(13) N1 0.0238(12) 0.0308(12) 0.0235(12) 0.0016(10) -0.0045(10) -0.0159(10) Cu2 0.02474(18) 0.01829(16) 0.01799(16) 0.00012(12) 0.00154(13) -0.01086(13) C2 0.0227(15) 0.0304(15) 0.0247(15) 0.0056(12) 0.0011(12) -0.0044(12) N2 0.0262(13) 0.0231(12) 0.0264(13) 0.0011(10) 0.0030(11) -0.0080(10) C3 0.0254(16) 0.0305(15) 0.0294(16) -0.0006(12) -0.0061(13) -0.0074(12) N3 0.0289(13) 0.0228(11) 0.0252(12) 0.0027(9) -0.0070(11) -0.0126(10) C4 0.0314(16) 0.0276(14) 0.0267(15) 0.0033(12) -0.0097(13) -0.0107(13) N4 0.0302(13) 0.0259(12) 0.0196(11) 0.0002(9) -0.0051(10) -0.0137(10) C5 0.0209(14) 0.0187(12) 0.0145(12) -0.0032(10) 0.0004(10) -0.0084(10) N5 0.0266(13) 0.0269(12) 0.0227(12) 0.0021(10) 0.0020(10) -0.0114(10) N6 0.0450(16) 0.0281(13) 0.0317(14) -0.0103(11) 0.0048(13) -0.0181(12) C6 0.0229(14) 0.0275(14) 0.0161(12) 0.0001(11) 0.0020(11) -0.0121(11) N7 0.0263(14) 0.0335(13) 0.0283(13) 0.0016(11) -0.0030(11) -0.0104(11) C7 0.0233(14) 0.0211(13) 0.0239(14) 0.0025(11) -0.0013(12) -0.0129(11) C11 0.0252(15) 0.0297(14) 0.0266(15) 0.0026(12) -0.0088(12) -0.0112(12) Cu11 0.0149(2) 0.0204(2) 0.0259(3) -0.00236(18) -0.00136(19) -0.00379(18) N11 0.0189(12) 0.0213(11) 0.0287(13) -0.0003(9) -0.0022(10) -0.0049(9) C12 0.0249(15) 0.0215(13) 0.0280(15) -0.0038(11) -0.0001(12) -0.0078(11) N12 0.0197(12) 0.0253(11) 0.0215(12) -0.0007(9) -0.0003(10) -0.0060(10) Cu21 0.0178(2) 0.0141(2) 0.0224(2) 0.00014(17) -0.00500(19) -0.00529(17) C21 0.0260(16) 0.0275(15) 0.0284(15) 0.0050(12) -0.0080(13) -0.0021(12) N21 0.0205(11) 0.0172(10) 0.0231(12) -0.0009(9) -0.0016(10) -0.0071(9) C22 0.0295(17) 0.0330(16) 0.0400(18) -0.0047(13) -0.0125(15) -0.0109(13) N22 0.0211(12) 0.0191(11) 0.0250(12) -0.0014(9) -0.0038(10) -0.0079(9) Cu31 0.0277(2) 0.02846(19) 0.02259(18) -0.00020(14) -0.00229(15) -0.00798(15) N31 0.0378(16) 0.0313(14) 0.0482(18) 0.0068(12) 0.0015(14) -0.0088(13) C31 0.0288(16) 0.0293(15) 0.0243(15) 0.0050(12) -0.0011(13) -0.0121(13) N32 0.0337(15) 0.0321(14) 0.0342(15) -0.0067(12) -0.0042(12) -0.0068(12) C32 0.0182(14) 0.0233(13) 0.0261(15) 0.0048(11) -0.0047(12) -0.0062(11) N33 0.0344(15) 0.0377(14) 0.0252(13) 0.0029(11) -0.0007(12) -0.0077(12) C33 0.0318(16) 0.0259(14) 0.0189(13) -0.0029(11) 0.0023(12) -0.0082(12) O41 0.0317(12) 0.0442(13) 0.0356(13) 0.0020(10) -0.0043(10) -0.0138(10) _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 N3 2.008(2) . ? Cu1 N1 2.029(2) . ? Cu1 N2 2.030(2) . ? Cu1 N4 2.044(2) . ? Cu1 N5 2.264(3) . ? C1 N1 1.484(4) . ? C1 C2 1.505(4) . ? Cu2 C6 1.964(3) . ? Cu2 C5 1.967(3) . ? Cu2 C7 2.133(3) 2_566 ? Cu2 C7 2.134(3) . ? Cu2 Cu2 2.5964(7) 2_566 ? C2 N2 1.482(4) . ? C3 N3 1.476(4) . ? C3 C4 1.508(4) . ? C4 N4 1.484(3) . ? C5 N5 1.143(4) . ? N6 C6 1.138(4) . ? N7 C7 1.145(4) . ? C7 Cu2 2.133(3) 2_566 ? C11 N11 1.483(4) . ? C11 C12 1.505(4) . ? Cu11 N12 1.998(2) 2_655 ? Cu11 N12 1.998(2) . ? Cu11 N11 2.021(2) . ? Cu11 N11 2.021(2) 2_655 ? C12 N12 1.476(4) . ? Cu21 N22 2.009(2) . ? Cu21 N22 2.009(2) 2_556 ? Cu21 N21 2.016(2) . ? Cu21 N21 2.016(2) 2_556 ? C21 N21 1.471(3) . ? C21 C22 1.493(4) . ? C22 N22 1.474(4) . ? Cu31 C31 1.934(3) . ? Cu31 C33 1.941(3) . ? Cu31 C32 1.954(3) . ? N31 C31 1.145(4) . ? N32 C32 1.143(4) . ? N33 C33 1.152(4) . ? 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 N3 Cu1 N1 93.12(9) . . ? N3 Cu1 N2 174.72(10) . . ? N1 Cu1 N2 85.08(10) . . ? N3 Cu1 N4 84.37(9) . . ? N1 Cu1 N4 165.72(10) . . ? N2 Cu1 N4 96.16(9) . . ? N3 Cu1 N5 94.48(10) . . ? N1 Cu1 N5 98.36(9) . . ? N2 Cu1 N5 90.69(9) . . ? N4 Cu1 N5 95.85(10) . . ? N1 C1 C2 106.9(2) . . ? C1 N1 Cu1 107.85(17) . . ? C6 Cu2 C5 111.08(11) . . ? C6 Cu2 C7 107.32(10) . 2_566 ? C5 Cu2 C7 113.42(11) . 2_566 ? C6 Cu2 C7 112.17(11) . . ? C5 Cu2 C7 107.74(10) . . ? C7 Cu2 C7 105.04(9) 2_566 . ? C6 Cu2 Cu2 123.69(8) . 2_566 ? C5 Cu2 Cu2 125.24(7) . 2_566 ? C7 Cu2 Cu2 52.53(8) 2_566 2_566 ? C7 Cu2 Cu2 52.51(7) . 2_566 ? N2 C2 C1 107.9(2) . . ? C2 N2 Cu1 106.04(17) . . ? N3 C3 C4 106.9(3) . . ? C3 N3 Cu1 106.93(17) . . ? N4 C4 C3 109.3(2) . . ? C4 N4 Cu1 108.65(17) . . ? N5 C5 Cu2 174.5(2) . . ? C5 N5 Cu1 170.5(2) . . ? N6 C6 Cu2 175.9(3) . . ? N7 C7 Cu2 141.0(2) . 2_566 ? N7 C7 Cu2 143.3(2) . . ? Cu2 C7 Cu2 74.96(9) 2_566 . ? N11 C11 C12 106.7(2) . . ? N12 Cu11 N12 180.0 2_655 . ? N12 Cu11 N11 95.58(9) 2_655 . ? N12 Cu11 N11 84.42(9) . . ? N12 Cu11 N11 84.42(9) 2_655 2_655 ? N12 Cu11 N11 95.58(9) . 2_655 ? N11 Cu11 N11 180.00(13) . 2_655 ? C11 N11 Cu11 107.14(17) . . ? N12 C12 C11 107.8(2) . . ? C12 N12 Cu11 109.79(17) . . ? N22 Cu21 N22 180.0 . 2_556 ? N22 Cu21 N21 84.03(9) . . ? N22 Cu21 N21 95.97(9) 2_556 . ? N22 Cu21 N21 95.98(9) . 2_556 ? N22 Cu21 N21 84.02(9) 2_556 2_556 ? N21 Cu21 N21 180.0 . 2_556 ? N21 C21 C22 108.0(2) . . ? C21 N21 Cu21 108.03(16) . . ? N22 C22 C21 108.4(2) . . ? C22 N22 Cu21 109.97(17) . . ? C31 Cu31 C33 121.18(12) . . ? C31 Cu31 C32 123.32(12) . . ? C33 Cu31 C32 115.21(11) . . ? N31 C31 Cu31 179.6(3) . . ? N32 C32 Cu31 175.9(3) . . ? N33 C33 Cu31 173.9(3) . . ? 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 C2 C1 N1 Cu1 -39.5(3) . . . . ? N3 Cu1 N1 C1 -162.86(19) . . . . ? N2 Cu1 N1 C1 12.16(19) . . . . ? N4 Cu1 N1 C1 -83.5(4) . . . . ? N5 Cu1 N1 C1 102.14(19) . . . . ? N1 C1 C2 N2 56.7(3) . . . . ? C1 C2 N2 Cu1 -44.7(3) . . . . ? N3 Cu1 N2 C2 88.2(10) . . . . ? N1 Cu1 N2 C2 17.92(19) . . . . ? N4 Cu1 N2 C2 -176.37(19) . . . . ? N5 Cu1 N2 C2 -80.41(19) . . . . ? C4 C3 N3 Cu1 -48.2(3) . . . . ? N1 Cu1 N3 C3 -168.56(19) . . . . ? N2 Cu1 N3 C3 121.5(10) . . . . ? N4 Cu1 N3 C3 25.54(19) . . . . ? N5 Cu1 N3 C3 -69.91(19) . . . . ? N3 C3 C4 N4 51.9(3) . . . . ? C3 C4 N4 Cu1 -29.7(3) . . . . ? N3 Cu1 N4 C4 2.44(19) . . . . ? N1 Cu1 N4 C4 -78.0(4) . . . . ? N2 Cu1 N4 C4 -172.28(19) . . . . ? N5 Cu1 N4 C4 96.39(19) . . . . ? C6 Cu2 C5 N5 47(3) . . . . ? C7 Cu2 C5 N5 168(2) 2_566 . . . ? C7 Cu2 C5 N5 -76(3) . . . . ? Cu2 Cu2 C5 N5 -132(2) 2_566 . . . ? Cu2 C5 N5 Cu1 -63(3) . . . . ? N3 Cu1 N5 C5 159.2(14) . . . . ? N1 Cu1 N5 C5 -106.9(14) . . . . ? N2 Cu1 N5 C5 -21.8(14) . . . . ? N4 Cu1 N5 C5 74.4(14) . . . . ? C5 Cu2 C6 N6 -7(4) . . . . ? C7 Cu2 C6 N6 -132(4) 2_566 . . . ? C7 Cu2 C6 N6 113(4) . . . . ? Cu2 Cu2 C6 N6 172(4) 2_566 . . . ? C6 Cu2 C7 N7 -73.3(4) . . . . ? C5 Cu2 C7 N7 49.2(4) . . . . ? C7 Cu2 C7 N7 170.4(4) 2_566 . . . ? Cu2 Cu2 C7 N7 170.4(4) 2_566 . . . ? C6 Cu2 C7 Cu2 116.25(10) . . . 2_566 ? C5 Cu2 C7 Cu2 -121.20(9) . . . 2_566 ? C7 Cu2 C7 Cu2 0.000(2) 2_566 . . 2_566 ? C12 C11 N11 Cu11 -44.8(3) . . . . ? N12 Cu11 N11 C11 -159.70(18) 2_655 . . . ? N12 Cu11 N11 C11 20.29(18) . . . . ? N11 Cu11 N11 C11 -107(22) 2_655 . . . ? N11 C11 C12 N12 53.4(3) . . . . ? C11 C12 N12 Cu11 -35.9(3) . . . . ? N12 Cu11 N12 C12 92(4) 2_655 . . . ? N11 Cu11 N12 C12 8.80(19) . . . . ? N11 Cu11 N12 C12 -171.20(19) 2_655 . . . ? C22 C21 N21 Cu21 42.9(3) . . . . ? N22 Cu21 N21 C21 -19.19(19) . . . . ? N22 Cu21 N21 C21 160.81(19) 2_556 . . . ? N21 Cu21 N21 C21 -172(2) 2_556 . . . ? N21 C21 C22 N22 -50.9(3) . . . . ? C21 C22 N22 Cu21 34.1(3) . . . . ? N22 Cu21 N22 C22 80(9) 2_556 . . . ? N21 Cu21 N22 C22 -8.4(2) . . . . ? N21 Cu21 N22 C22 171.6(2) 2_556 . . . ? C33 Cu31 C31 N31 100(52) . . . . ? C32 Cu31 C31 N31 -86(52) . . . . ? C31 Cu31 C32 N32 -130(4) . . . . ? C33 Cu31 C32 N32 44(4) . . . . ? C31 Cu31 C33 N33 -127(3) . . . . ? C32 Cu31 C33 N33 59(3) . . . . ? _diffrn_measured_fraction_theta_max 0.952 _diffrn_reflns_theta_full 28.51 _diffrn_measured_fraction_theta_full 0.952 _refine_diff_density_max 0.501 _refine_diff_density_min -0.426 _refine_diff_density_rms 0.094