# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2014 data_compound_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C7 H7 Cl Cu N O2' _chemical_formula_weight 236.13 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' 'O' 'O' 0.0106 0.0060 '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 Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 3.8105(16) _cell_length_b 15.819(7) _cell_length_c 13.311(6) _cell_angle_alpha 90.00 _cell_angle_beta 96.045(7) _cell_angle_gamma 90.00 _cell_volume 797.9(6) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'rectangular prisms' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.966 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 472 _exptl_absorpt_coefficient_mu 3.022 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.8678 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4015 _diffrn_reflns_av_R_equivalents 0.0341 _diffrn_reflns_av_sigmaI/netI 0.0801 _diffrn_reflns_limit_h_min -2 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 28.23 _reflns_number_total 1796 _reflns_number_gt 1115 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.1143P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary Patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1796 _refine_ls_number_parameters 109 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1101 _refine_ls_R_factor_gt 0.0783 _refine_ls_wR_factor_ref 0.1999 _refine_ls_wR_factor_gt 0.1873 _refine_ls_goodness_of_fit_ref 0.994 _refine_ls_restrained_S_all 0.994 _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 0.7413(3) 0.06249(6) 0.02847(7) 0.0335(4) Uani 1 1 d . . . Cl1 Cl 0.8061(5) -0.07699(10) 0.08557(13) 0.0251(4) Uani 1 1 d . . . N1 N 0.7320(15) 0.1677(3) 0.1130(4) 0.0231(13) Uani 1 1 d . . . C2 C 0.8235(18) 0.2411(4) 0.0701(5) 0.0243(15) Uani 1 1 d . . . H2 H 0.8801 0.2373 0.0037 0.029 Uiso 1 1 d R . . C3 C 0.7891(17) 0.3188(4) 0.1143(5) 0.0218(14) Uani 1 1 d . . . C4 C 0.6658(18) 0.3223(4) 0.2089(5) 0.0251(15) Uani 1 1 d . . . H4 H 0.6689 0.3740 0.2351 0.030 Uiso 1 1 d R . . C5 C 0.5775(19) 0.2481(4) 0.2541(5) 0.0255(15) Uani 1 1 d . . . H5 H 0.5015 0.2503 0.3222 0.031 Uiso 1 1 d R . . C6 C 0.6103(18) 0.1716(4) 0.2041(5) 0.0225(15) Uani 1 1 d . . . C7 C 0.8817(19) 0.3976(4) 0.0629(5) 0.0252(15) Uani 1 1 d . . . O7A O 0.8214(16) 0.4669(3) 0.1006(4) 0.0387(14) Uani 1 1 d . . . O7B O 1.0215(15) 0.3881(3) -0.0196(4) 0.0355(13) Uani 1 1 d . . . H7B H 1.0477 0.4298 -0.0429 0.043 Uiso 1 1 d R . . C8 C 0.504(2) 0.0894(4) 0.2487(6) 0.0296(17) Uani 1 1 d . . . H8A H 0.7239 0.0688 0.2540 0.036 Uiso 1 1 d R . . H8B H 0.4701 0.1084 0.3147 0.036 Uiso 1 1 d R . . H8C H 0.3140 0.0592 0.2149 0.036 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 0.0430(7) 0.0240(5) 0.0341(6) -0.0039(4) 0.0070(4) -0.0030(4) Cl1 0.0250(9) 0.0234(8) 0.0275(9) 0.0040(7) 0.0051(7) 0.0006(7) N1 0.024(3) 0.023(3) 0.023(3) 0.002(2) 0.003(2) 0.001(2) C2 0.033(4) 0.021(3) 0.018(3) 0.001(3) -0.001(3) -0.002(3) C3 0.020(4) 0.022(3) 0.022(4) -0.001(3) 0.001(3) 0.002(3) C4 0.028(4) 0.023(3) 0.025(4) -0.003(3) 0.004(3) -0.001(3) C5 0.029(4) 0.030(4) 0.018(3) 0.002(3) 0.005(3) 0.000(3) C6 0.022(4) 0.028(4) 0.017(3) 0.004(3) 0.000(3) 0.000(3) C7 0.026(4) 0.024(4) 0.025(4) 0.000(3) 0.001(3) 0.000(3) O7A 0.066(4) 0.021(3) 0.032(3) -0.003(2) 0.016(3) -0.003(3) O7B 0.057(4) 0.023(3) 0.030(3) 0.003(2) 0.017(3) 0.002(2) C8 0.036(4) 0.025(4) 0.028(4) 0.004(3) 0.006(3) -0.007(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 Cu1 N1 2.012(6) . ? Cu1 Cl1 2.338(2) . ? Cu1 Cl1 2.425(2) 3_755 ? Cu1 Cl1 2.458(2) 3_655 ? Cu1 Cu1 2.752(2) 3_655 ? Cu1 Cu1 2.947(2) 3_755 ? Cl1 Cu1 2.425(2) 3_755 ? Cl1 Cu1 2.458(2) 3_655 ? N1 C6 1.344(9) . ? N1 C2 1.356(8) . ? C2 C3 1.376(9) . ? C3 C4 1.391(10) . ? C3 C7 1.482(9) . ? C4 C5 1.377(9) . ? C5 C6 1.393(9) . ? C6 C8 1.502(9) . ? C7 O7A 1.237(9) . ? C7 O7B 1.279(9) . ? 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 N1 Cu1 Cl1 127.33(17) . . ? N1 Cu1 Cl1 109.12(17) . 3_755 ? Cl1 Cu1 Cl1 103.59(6) . 3_755 ? N1 Cu1 Cl1 101.80(17) . 3_655 ? Cl1 Cu1 Cl1 110.03(6) . 3_655 ? Cl1 Cu1 Cl1 102.58(8) 3_755 3_655 ? N1 Cu1 Cu1 134.26(17) . 3_655 ? Cl1 Cu1 Cu1 57.05(6) . 3_655 ? Cl1 Cu1 Cu1 113.22(7) 3_755 3_655 ? Cl1 Cu1 Cu1 52.97(5) 3_655 3_655 ? N1 Cu1 Cu1 138.65(17) . 3_755 ? Cl1 Cu1 Cu1 53.13(6) . 3_755 ? Cl1 Cu1 Cu1 50.46(5) 3_755 3_755 ? Cl1 Cu1 Cu1 116.81(7) 3_655 3_755 ? Cu1 Cu1 Cu1 83.85(6) 3_655 3_755 ? Cu1 Cl1 Cu1 76.41(6) . 3_755 ? Cu1 Cl1 Cu1 69.97(6) . 3_655 ? Cu1 Cl1 Cu1 102.58(8) 3_755 3_655 ? C6 N1 C2 118.1(6) . . ? C6 N1 Cu1 124.7(5) . . ? C2 N1 Cu1 116.9(5) . . ? N1 C2 C3 123.0(7) . . ? C2 C3 C4 118.6(6) . . ? C2 C3 C7 121.1(6) . . ? C4 C3 C7 120.3(6) . . ? C5 C4 C3 118.9(6) . . ? C4 C5 C6 119.6(6) . . ? N1 C6 C5 121.8(6) . . ? N1 C6 C8 116.8(6) . . ? C5 C6 C8 121.5(6) . . ? O7A C7 O7B 124.4(7) . . ? O7A C7 C3 119.6(7) . . ? O7B C7 C3 115.9(6) . . ? 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 O7B H7B O7A 0.74 1.89 2.631(7) 172.5 3_765 _diffrn_measured_fraction_theta_max 0.917 _diffrn_reflns_theta_full 28.23 _diffrn_measured_fraction_theta_full 0.917 _refine_diff_density_max 3.040 _refine_diff_density_min -0.503 _refine_diff_density_rms 0.230 ###END data_compound_2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C7 H7 Cu I N O2' _chemical_formula_weight 327.58 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' 'O' 'O' 0.0106 0.0060 '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' 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 4.0964(11) _cell_length_b 13.656(5) _cell_length_c 16.114(5) _cell_angle_alpha 90.00 _cell_angle_beta 92.225(6) _cell_angle_gamma 90.00 _cell_volume 900.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needles _exptl_crystal_colour yellow _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.416 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 616 _exptl_absorpt_coefficient_mu 5.809 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.8941 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2528 _diffrn_reflns_av_R_equivalents 0.0174 _diffrn_reflns_av_sigmaI/netI 0.0529 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 1 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 28.24 _reflns_number_total 1756 _reflns_number_gt 1382 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0853P)^2^+11.5985P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary Patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1756 _refine_ls_number_parameters 109 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0757 _refine_ls_R_factor_gt 0.0612 _refine_ls_wR_factor_ref 0.1676 _refine_ls_wR_factor_gt 0.1598 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_restrained_S_all 1.089 _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 0.1794(4) 1.03106(11) 0.93392(10) 0.0259(4) Uani 1 1 d . . . I1 I 0.66924(17) 0.91163(6) 0.90839(5) 0.0227(3) Uani 1 1 d . . . N1 N 0.035(2) 1.1559(7) 0.8711(6) 0.024(2) Uani 1 1 d . . . C2 C -0.083(3) 1.2297(9) 0.9174(8) 0.026(3) Uani 1 1 d . . . H2 H -0.0137 1.2260 0.9665 0.031 Uiso 1 1 d R . . C3 C -0.243(3) 1.3104(9) 0.8833(8) 0.025(3) Uani 1 1 d . . . C4 C -0.287(3) 1.3148(9) 0.7966(7) 0.026(3) Uani 1 1 d . . . H4 H -0.4079 1.3634 0.7696 0.031 Uiso 1 1 d R . . C5 C -0.170(4) 1.2394(9) 0.7494(8) 0.032(3) Uani 1 1 d . . . H5 H -0.2009 1.2332 0.6844 0.038 Uiso 1 1 d R . . C6 C -0.009(3) 1.1597(9) 0.7880(7) 0.025(3) Uani 1 1 d . . . C7 C -0.358(3) 1.3922(9) 0.9360(9) 0.031(3) Uani 1 1 d . . . O7 O -0.262(3) 1.3877(7) 1.0136(6) 0.041(3) Uani 1 1 d . . . H7 H -0.3230 1.4348 1.0489 0.049 Uiso 1 1 d R . . O8 O -0.528(2) 1.4582(7) 0.9052(6) 0.036(2) Uani 1 1 d . . . C8 C 0.121(3) 1.0782(10) 0.7371(9) 0.034(3) Uani 1 1 d . . . H8A H 0.2223 1.0305 0.7734 0.041 Uiso 1 1 d R . . H8B H -0.0547 1.0482 0.7052 0.041 Uiso 1 1 d R . . H8C H 0.2794 1.1035 0.7003 0.041 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 0.0272(8) 0.0228(9) 0.0276(8) -0.0002(6) -0.0019(6) 0.0047(6) I1 0.0206(4) 0.0238(4) 0.0234(4) -0.0058(3) -0.0028(3) 0.0031(3) N1 0.028(5) 0.019(5) 0.027(6) -0.002(4) 0.003(4) -0.001(4) C2 0.021(6) 0.032(7) 0.025(6) -0.002(5) 0.012(5) -0.008(5) C3 0.025(6) 0.023(7) 0.027(6) 0.003(5) 0.003(5) 0.000(5) C4 0.025(6) 0.028(7) 0.025(6) 0.002(5) 0.002(5) 0.002(5) C5 0.054(9) 0.016(7) 0.023(7) 0.003(5) -0.008(6) -0.003(5) C6 0.022(6) 0.030(7) 0.023(6) 0.003(5) 0.003(5) -0.004(5) C7 0.040(8) 0.016(7) 0.038(8) 0.001(5) 0.010(6) 0.004(5) O7 0.067(7) 0.028(5) 0.027(5) -0.001(4) -0.007(5) 0.022(5) O8 0.050(6) 0.031(5) 0.027(5) 0.000(4) -0.004(4) 0.014(4) C8 0.035(7) 0.034(8) 0.034(8) -0.003(6) -0.001(6) 0.005(6) _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 N1 2.057(10) . ? Cu1 I1 2.6305(17) . ? Cu1 I1 2.6701(18) 1_455 ? Cu1 I1 2.7075(19) 3_677 ? Cu1 Cu1 2.767(3) 3_577 ? I1 Cu1 2.6701(18) 1_655 ? I1 Cu1 2.7075(19) 3_677 ? N1 C6 1.345(16) . ? N1 C2 1.354(15) . ? C2 C3 1.385(17) . ? C3 C4 1.403(17) . ? C3 C7 1.491(17) . ? C4 C5 1.377(18) . ? C5 C6 1.406(17) . ? C6 C8 1.493(17) . ? C7 O8 1.231(16) . ? C7 O7 1.299(17) . ? 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 N1 Cu1 I1 130.0(3) . . ? N1 Cu1 I1 102.9(3) . 1_455 ? I1 Cu1 I1 101.21(6) . 1_455 ? N1 Cu1 I1 105.8(3) . 3_677 ? I1 Cu1 I1 100.23(6) . 3_677 ? I1 Cu1 I1 118.07(6) 1_455 3_677 ? N1 Cu1 Cu1 118.8(3) . 3_577 ? I1 Cu1 Cu1 111.19(8) . 3_577 ? I1 Cu1 Cu1 59.70(6) 1_455 3_577 ? I1 Cu1 Cu1 58.37(6) 3_677 3_577 ? Cu1 I1 Cu1 101.21(6) . 1_655 ? Cu1 I1 Cu1 79.77(6) . 3_677 ? Cu1 I1 Cu1 61.93(6) 1_655 3_677 ? C6 N1 C2 118.8(11) . . ? C6 N1 Cu1 123.1(8) . . ? C2 N1 Cu1 116.6(8) . . ? N1 C2 C3 123.2(12) . . ? C2 C3 C4 118.0(11) . . ? C2 C3 C7 121.8(11) . . ? C4 C3 C7 120.2(11) . . ? C5 C4 C3 119.0(12) . . ? C4 C5 C6 120.1(12) . . ? N1 C6 C5 120.9(11) . . ? N1 C6 C8 118.7(11) . . ? C5 C6 C8 120.3(11) . . ? O8 C7 O7 124.6(12) . . ? O8 C7 C3 120.4(13) . . ? O7 C7 C3 115.0(11) . . ? 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 O7 H7 O8 0.90 1.76 2.638(13) 165.6 3_487 _diffrn_measured_fraction_theta_max 0.786 _diffrn_reflns_theta_full 28.24 _diffrn_measured_fraction_theta_full 0.786 _refine_diff_density_max 3.827 _refine_diff_density_min -0.998 _refine_diff_density_rms 0.299 ###END