# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Dr L Cronin' _publ_contact_author_address ; Department of Chemistry University of Glasgow Glasgow G12 8QQ UK ; _publ_contact_author_email L.Cronin@chem.gla.ac.uk _publ_section_title ; Supramolecular assembly of ligand-directed triangular {CuII3Cl} clusters with spin frustration and spin-chain behaviour ; loop_ _publ_author_name G.Seeber P.Koegerler M.B.Kariuki Leroy.Cronin data_gs106 _database_code_depnum_ccdc_archive 'CCDC 219623' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C18 H48 Cl7 Cu3 N9 2+), 2(Cl -)' _chemical_formula_sum 'C18 H48 Cl9 Cu3 N9' _chemical_formula_weight 900.32 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' Cl Cl 0.1484 0.1585 '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' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M P63/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x-y, z' '-x+y, -x, z' 'x-y, x, z+1/2' 'y, -x+y, z+1/2' '-x, -y, -z' 'x, y, -z-1/2' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, -x, -z-1/2' '-y, x-y, -z-1/2' _cell_length_a 12.680(2) _cell_length_b 12.680(2) _cell_length_c 12.6287(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 1758.4(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1679 _cell_measurement_theta_min 1.9 _cell_measurement_theta_max 29.4 _exptl_crystal_description needle _exptl_crystal_colour 'light blue' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.700 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 918 _exptl_absorpt_coefficient_mu 2.509 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _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 'Rigaku R-axis' _diffrn_measurement_method Omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14125 _diffrn_reflns_av_R_equivalents 0.0678 _diffrn_reflns_av_sigmaI/netI 0.0496 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _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 1.85 _diffrn_reflns_theta_max 29.41 _reflns_number_total 1679 _reflns_number_gt 1355 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 (Farrugia, 1999)' _computing_publication_material 'WinGX (Farrugia, 1999)' _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^)+(0.0596P)^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 SHELXL _refine_ls_extinction_coef 0.0149(19) _refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1679 _refine_ls_number_parameters 67 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0838 _refine_ls_R_factor_gt 0.0511 _refine_ls_wR_factor_ref 0.1326 _refine_ls_wR_factor_gt 0.1104 _refine_ls_goodness_of_fit_ref 1.155 _refine_ls_restrained_S_all 1.155 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.001 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 0.5665(5) -0.1850(5) 0.7500 0.0383(12) Uani 1 2 d S . . H1C H 0.4787 -0.2372 0.7500 0.046 Uiso 1 2 calc SR . . H1D H 0.6025 -0.2368 0.7500 0.046 Uiso 1 2 calc SR . . C2 C 0.6043(4) -0.1089(3) 0.6499(3) 0.0365(8) Uani 1 1 d . . . H2 H 0.5687 -0.1635 0.5891 0.044 Uiso 1 1 calc R . . C3 C 0.5592(4) -0.0181(4) 0.6493(3) 0.0410(9) Uani 1 1 d . . . H3A H 0.5934 0.0356 0.5887 0.049 Uiso 1 1 calc R . . H3B H 0.4713 -0.0616 0.6420 0.049 Uiso 1 1 calc R . . C4 C 0.5943(5) 0.0578(5) 0.7500 0.0362(11) Uani 1 2 d S . . H4 H 0.6829 0.1111 0.7500 0.043 Uiso 1 2 calc SR . . N1 N 0.7391(3) -0.0444(3) 0.6394(2) 0.0347(7) Uani 1 1 d . . . H1A H 0.7579 -0.0047 0.5770 0.042 Uiso 1 1 calc R . . H1B H 0.7610 -0.1016 0.6347 0.042 Uiso 1 1 calc R . . N2 N 0.5373(4) 0.1369(5) 0.7500 0.0473(12) Uani 1 2 d S . . H2A H 0.5586 0.1818 0.8087 0.071 Uiso 0.50 1 calc PR . . H2B H 0.4566 0.0902 0.7477 0.071 Uiso 1 2 calc SR . . H2C H 0.5628 0.1855 0.6936 0.071 Uiso 0.50 1 calc PR . . Cl1 Cl 0.93367(9) 0.22450(9) 0.87974(7) 0.0384(3) Uani 1 1 d . . . Cl2 Cl 1.0000 0.0000 0.7500 0.0369(5) Uani 1 6 d S . . Cl3 Cl 0.6667 0.3333 0.56805(18) 0.0604(5) Uani 1 3 d S . . Cu1 Cu 0.84565(6) 0.07568(6) 0.7500 0.0293(2) Uani 1 2 d S . . 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 0.036(3) 0.032(3) 0.044(3) 0.000 0.000 0.015(2) C2 0.033(2) 0.034(2) 0.0407(19) -0.0072(15) -0.0059(15) 0.0154(17) C3 0.035(2) 0.047(2) 0.043(2) -0.0006(17) -0.0088(16) 0.0221(18) C4 0.029(3) 0.036(3) 0.048(3) 0.000 0.000 0.020(2) N1 0.0354(17) 0.0376(17) 0.0312(15) -0.0039(12) 0.0000(12) 0.0184(15) N2 0.036(3) 0.040(3) 0.072(3) 0.000 0.000 0.024(2) Cl1 0.0442(6) 0.0394(5) 0.0324(5) -0.0050(4) -0.0031(4) 0.0215(4) Cl2 0.0275(7) 0.0275(7) 0.0556(13) 0.000 0.000 0.0137(3) Cl3 0.0591(8) 0.0591(8) 0.0630(12) 0.000 0.000 0.0296(4) Cu1 0.0281(4) 0.0322(4) 0.0280(3) 0.000 0.000 0.0153(3) _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 C2 1.515(5) 8_557 ? C1 C2 1.515(5) . ? C2 N1 1.487(5) . ? C2 C3 1.521(5) . ? C3 C4 1.520(5) . ? C4 N2 1.501(7) . ? C4 C3 1.520(5) 8_557 ? N1 Cu1 2.009(3) . ? Cl1 Cu1 2.3205(10) . ? Cl2 Cu1 2.5748(7) 4_765 ? Cl2 Cu1 2.5748(7) 3_645 ? Cl2 Cu1 2.5748(7) . ? Cu1 N1 2.009(3) 8_557 ? Cu1 Cl1 2.3205(10) 8_557 ? 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 C2 C1 C2 113.1(4) 8_557 . ? N1 C2 C1 109.6(3) . . ? N1 C2 C3 110.3(3) . . ? C1 C2 C3 111.5(4) . . ? C4 C3 C2 111.9(3) . . ? N2 C4 C3 109.6(3) . . ? N2 C4 C3 109.6(3) . 8_557 ? C3 C4 C3 113.5(5) . 8_557 ? C2 N1 Cu1 120.5(2) . . ? Cu1 Cl2 Cu1 120.0 4_765 3_645 ? Cu1 Cl2 Cu1 120.0 4_765 . ? Cu1 Cl2 Cu1 120.0 3_645 . ? N1 Cu1 N1 88.08(18) . 8_557 ? N1 Cu1 Cl1 167.10(10) . . ? N1 Cu1 Cl1 89.60(9) 8_557 . ? N1 Cu1 Cl1 89.60(9) . 8_557 ? N1 Cu1 Cl1 167.10(10) 8_557 8_557 ? Cl1 Cu1 Cl1 89.83(5) . 8_557 ? N1 Cu1 Cl2 93.79(10) . . ? N1 Cu1 Cl2 93.79(10) 8_557 . ? Cl1 Cu1 Cl2 99.03(3) . . ? Cl1 Cu1 Cl2 99.03(3) 8_557 . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 29.41 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.434 _refine_diff_density_min -0.669 _refine_diff_density_rms 0.114 data_gs116m _database_code_depnum_ccdc_archive 'CCDC 219624' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C18 H48 Cl7 Cu3 N9 2+), 2(Br -)' _chemical_formula_sum 'C18 H48 Br2 Cl7 Cu3 N9' _chemical_formula_weight 989.24 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M P63/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x-y, z' '-x+y, -x, z' 'x-y, x, z+1/2' 'y, -x+y, z+1/2' '-x, -y, -z' 'x, y, -z-1/2' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, -x, -z-1/2' '-y, x-y, -z-1/2' _cell_length_a 12.6961(2) _cell_length_b 12.6961(2) _cell_length_c 12.6511(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 1766.04(5) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 1170 _cell_measurement_theta_min 4.0 _cell_measurement_theta_max 71.0 _exptl_crystal_description needle _exptl_crystal_colour turquoise _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.860 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 990 _exptl_absorpt_coefficient_mu 9.841 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART AXS' _diffrn_measurement_method Omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6507 _diffrn_reflns_av_R_equivalents 0.0416 _diffrn_reflns_av_sigmaI/netI 0.0299 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 4.02 _diffrn_reflns_theta_max 70.97 _reflns_number_total 1170 _reflns_number_gt 1043 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 (Farrugia, 1999)' _computing_publication_material 'WinGX (Farrugia, 1999)' _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^)+(0.1040P)^2^+13.1811P] 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 1170 _refine_ls_number_parameters 66 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0620 _refine_ls_R_factor_gt 0.0563 _refine_ls_wR_factor_ref 0.1858 _refine_ls_wR_factor_gt 0.1805 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_restrained_S_all 1.089 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.001 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 0.5676(8) -0.1862(8) 0.7500 0.0264(19) Uani 1 2 d S . . H1C H 0.4800 -0.2391 0.7500 0.032 Uiso 1 2 calc SR . . H1D H 0.6042 -0.2374 0.7500 0.032 Uiso 1 2 calc SR . . C2 C 0.6046(5) -0.1107(5) 0.6489(5) 0.0228(12) Uani 1 1 d . . . H2 H 0.5693 -0.1652 0.5882 0.027 Uiso 1 1 calc R . . C3 C 0.5585(6) -0.0204(6) 0.6498(5) 0.0265(13) Uani 1 1 d . . . H3A H 0.5919 0.0333 0.5893 0.032 Uiso 1 1 calc R . . H3B H 0.4707 -0.0647 0.6427 0.032 Uiso 1 1 calc R . . C4 C 0.5928(7) 0.0556(8) 0.7500 0.0220(17) Uani 1 2 d S . . H4 H 0.6812 0.1097 0.7500 0.026 Uiso 1 2 calc SR . . N1 N 0.7402(5) -0.0449(4) 0.6398(4) 0.0220(10) Uani 1 1 d . . . H1A H 0.7593 -0.0056 0.5774 0.026 Uiso 1 1 calc R . . H1B H 0.7625 -0.1018 0.6357 0.026 Uiso 1 1 calc R . . N2 N 0.5342(7) 0.1333(7) 0.7500 0.0297(17) Uani 1 2 d S . . H2A H 0.5552 0.1783 0.8085 0.045 Uiso 0.50 1 calc PR . . H2B H 0.4537 0.0859 0.7479 0.045 Uiso 1 2 calc SR . . H2C H 0.5590 0.1818 0.6936 0.045 Uiso 0.50 1 calc PR . . Cl1 Cl 0.93357(12) 0.22495(12) 0.88037(10) 0.0201(4) Uani 1 1 d . . . Cl2 Cl 1.0000 0.0000 0.7500 0.0211(7) Uani 1 6 d S . . Cu1 Cu 0.84576(10) 0.07566(10) 0.7500 0.0171(4) Uani 1 2 d S . . Br1 Br 0.6667 0.3333 0.55691(14) 0.0526(5) Uani 1 3 d S . . 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 0.021(4) 0.018(4) 0.036(5) 0.000 0.000 0.006(3) C2 0.019(3) 0.024(3) 0.024(3) -0.006(2) -0.005(2) 0.010(2) C3 0.023(3) 0.032(3) 0.025(3) -0.001(2) -0.005(2) 0.014(3) C4 0.013(4) 0.024(4) 0.032(4) 0.000 0.000 0.011(3) N1 0.024(2) 0.025(3) 0.019(2) -0.002(2) 0.001(2) 0.013(2) N2 0.021(4) 0.025(4) 0.050(5) 0.000 0.000 0.017(3) Cl1 0.0246(7) 0.0217(7) 0.0144(7) -0.0031(5) -0.0022(5) 0.0118(6) Cl2 0.0153(9) 0.0153(9) 0.0327(17) 0.000 0.000 0.0077(5) Cu1 0.0173(6) 0.0199(7) 0.0140(6) 0.000 0.000 0.0092(5) Br1 0.0508(6) 0.0508(6) 0.0561(10) 0.000 0.000 0.0254(3) _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 C2 1.524(7) 8_557 ? C1 C2 1.524(7) . ? C2 N1 1.495(8) . ? C2 C3 1.525(8) . ? C3 C4 1.519(8) . ? C4 N2 1.504(10) . ? C4 C3 1.519(8) 8_557 ? N1 Cu1 2.008(5) . ? Cl1 Cu1 2.3329(15) . ? Cl2 Cu1 2.5765(11) 4_765 ? Cl2 Cu1 2.5765(11) 3_645 ? Cl2 Cu1 2.5765(11) . ? Cu1 N1 2.008(5) 8_557 ? Cu1 Cl1 2.3329(15) 8_557 ? 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 C2 C1 C2 114.0(7) 8_557 . ? N1 C2 C1 108.8(5) . . ? N1 C2 C3 110.4(5) . . ? C1 C2 C3 110.7(6) . . ? C4 C3 C2 112.8(5) . . ? N2 C4 C3 109.8(4) . . ? N2 C4 C3 109.8(4) . 8_557 ? C3 C4 C3 113.1(7) . 8_557 ? C2 N1 Cu1 121.0(4) . . ? Cu1 Cl2 Cu1 120.0 4_765 3_645 ? Cu1 Cl2 Cu1 120.0 4_765 . ? Cu1 Cl2 Cu1 120.0 3_645 . ? N1 Cu1 N1 87.9(3) . 8_557 ? N1 Cu1 Cl1 167.40(16) . . ? N1 Cu1 Cl1 89.67(15) 8_557 . ? N1 Cu1 Cl1 89.67(15) . 8_557 ? N1 Cu1 Cl1 167.40(16) 8_557 8_557 ? Cl1 Cu1 Cl1 89.98(8) . 8_557 ? N1 Cu1 Cl2 93.32(14) . . ? N1 Cu1 Cl2 93.32(14) 8_557 . ? Cl1 Cu1 Cl2 99.17(5) . . ? Cl1 Cu1 Cl2 99.17(5) 8_557 . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 70.97 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 1.482 _refine_diff_density_min -2.198 _refine_diff_density_rms 0.181