# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1617 data_Compound_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C6 H6 Cu I N2 O' _chemical_formula_weight 312.57 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 13.5444(13) _cell_length_b 4.1098(4) _cell_length_c 15.0940(14) _cell_angle_alpha 90.00 _cell_angle_beta 105.583(2) _cell_angle_gamma 90.00 _cell_volume 809.32(13) _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 rod _exptl_crystal_colour yellow _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.565 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 584 _exptl_absorpt_coefficient_mu 6.452 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.7076 _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 5283 _diffrn_reflns_av_R_equivalents 0.0339 _diffrn_reflns_av_sigmaI/netI 0.0225 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 28.18 _reflns_number_total 1859 _reflns_number_gt 1752 _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^)+(0.0467P)^2^+0.2610P] 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 1859 _refine_ls_number_parameters 100 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0268 _refine_ls_R_factor_gt 0.0253 _refine_ls_wR_factor_ref 0.0678 _refine_ls_wR_factor_gt 0.0665 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.002 _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 I1 I 0.440773(13) 1.14481(4) 1.358003(11) 0.01973(9) Uani 1 1 d . . . Cu1 Cu 0.46026(3) 1.14228(8) 1.18916(3) 0.02274(11) Uani 1 1 d . . . O7 O 0.09808(18) 0.6367(5) 0.73416(16) 0.0315(5) Uani 1 1 d . . . H7B H 0.0423 0.5186 0.7164 0.038 Uiso 1 1 d R . . N1 N 0.31430(19) 1.1477(5) 1.10211(17) 0.0211(5) Uani 1 1 d . . . N7 N 0.09282(19) 0.8041(6) 0.81419(17) 0.0251(5) Uani 1 1 d . . . C2 C 0.2939(2) 1.0145(6) 1.01794(18) 0.0205(5) Uani 1 1 d . . . H2 H 0.3459 0.9068 0.9938 0.025 Uiso 1 1 d R . . C3 C 0.1966(2) 1.0162(7) 0.95583(18) 0.0206(5) Uani 1 1 d . . . C4 C 0.1177(2) 1.1692(7) 0.9832(2) 0.0247(6) Uani 1 1 d . . . H4 H 0.0473 1.1710 0.9438 0.030 Uiso 1 1 d R . . C5 C 0.1384(2) 1.3079(8) 1.0693(2) 0.0285(6) Uani 1 1 d . . . H5 H 0.0893 1.4143 1.0923 0.034 Uiso 1 1 d R . . C6 C 0.2375(2) 1.2951(7) 1.1265(2) 0.0258(6) Uani 1 1 d . . . H6 H 0.2435 1.3626 1.1807 0.031 Uiso 1 1 d R . . C7 C 0.1825(2) 0.8493(6) 0.8679(2) 0.0226(6) Uani 1 1 d . . . H7A H 0.2377 0.7888 0.8480 0.027 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 I1 0.02196(14) 0.01812(13) 0.02138(13) -0.00001(5) 0.00973(9) -0.00063(5) Cu1 0.0193(2) 0.0256(2) 0.0224(2) -0.00179(11) 0.00402(15) -0.00007(12) O7 0.0241(12) 0.0458(14) 0.0242(11) -0.0074(8) 0.0061(9) -0.0054(9) N1 0.0171(12) 0.0245(12) 0.0216(12) 0.0025(8) 0.0052(9) -0.0004(8) N7 0.0214(13) 0.0304(12) 0.0229(12) -0.0001(9) 0.0052(10) -0.0004(10) C2 0.0169(13) 0.0240(13) 0.0215(12) 0.0021(10) 0.0067(10) 0.0005(10) C3 0.0167(13) 0.0226(13) 0.0225(12) 0.0028(10) 0.0055(10) -0.0008(10) C4 0.0161(13) 0.0301(14) 0.0271(15) 0.0048(10) 0.0044(11) 0.0034(10) C5 0.0221(15) 0.0346(15) 0.0312(15) 0.0017(12) 0.0114(12) 0.0109(12) C6 0.0254(15) 0.0299(14) 0.0235(14) -0.0008(11) 0.0087(12) 0.0041(12) C7 0.0169(14) 0.0268(14) 0.0241(14) 0.0025(10) 0.0055(11) 0.0025(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 I1 Cu1 2.6318(5) . ? I1 Cu1 2.6450(4) 2_657 ? I1 Cu1 2.6612(4) 2_647 ? Cu1 N1 2.059(3) . ? Cu1 I1 2.6451(4) 2_647 ? Cu1 I1 2.6612(4) 2_657 ? Cu1 Cu1 2.7736(5) 2_657 ? Cu1 Cu1 2.7736(5) 2_647 ? O7 N7 1.409(3) . ? N1 C6 1.337(4) . ? N1 C2 1.342(4) . ? N7 C7 1.280(4) . ? C2 C3 1.397(4) . ? C3 C4 1.395(4) . ? C3 C7 1.460(4) . ? C4 C5 1.378(5) . ? C5 C6 1.388(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 Cu1 I1 Cu1 63.419(11) . 2_657 ? Cu1 I1 Cu1 63.202(11) . 2_647 ? Cu1 I1 Cu1 101.525(16) 2_657 2_647 ? N1 Cu1 I1 106.80(7) . . ? N1 Cu1 I1 107.80(6) . 2_647 ? I1 Cu1 I1 116.973(13) . 2_647 ? N1 Cu1 I1 106.69(6) . 2_657 ? I1 Cu1 I1 116.406(13) . 2_657 ? I1 Cu1 I1 101.523(16) 2_647 2_657 ? N1 Cu1 Cu1 123.36(6) . 2_657 ? I1 Cu1 Cu1 58.524(15) . 2_657 ? I1 Cu1 Cu1 128.04(2) 2_647 2_657 ? I1 Cu1 Cu1 57.883(11) 2_657 2_657 ? N1 Cu1 Cu1 124.47(6) . 2_647 ? I1 Cu1 Cu1 58.916(16) . 2_647 ? I1 Cu1 Cu1 58.057(11) 2_647 2_647 ? I1 Cu1 Cu1 128.19(2) 2_657 2_647 ? Cu1 Cu1 Cu1 95.61(2) 2_657 2_647 ? C6 N1 C2 117.8(2) . . ? C6 N1 Cu1 120.9(2) . . ? C2 N1 Cu1 121.21(19) . . ? C7 N7 O7 110.9(2) . . ? N1 C2 C3 123.4(2) . . ? C4 C3 C2 117.6(2) . . ? C4 C3 C7 123.9(3) . . ? C2 C3 C7 118.5(2) . . ? C5 C4 C3 119.2(3) . . ? C4 C5 C6 119.2(3) . . ? N1 C6 C5 122.7(3) . . ? N7 C7 C3 120.9(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 O7 H7B N7 0.88 1.97 2.841(3) 171.3 2_546 _diffrn_measured_fraction_theta_max 0.930 _diffrn_reflns_theta_full 28.18 _diffrn_measured_fraction_theta_full 0.930 _refine_diff_density_max 0.988 _refine_diff_density_min -1.059 _refine_diff_density_rms 0.179 ###END data_Compound_2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C6 H6 Cu I N2 O' _chemical_formula_weight 312.57 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 13.495(3) _cell_length_b 4.1059(9) _cell_length_c 16.727(4) _cell_angle_alpha 90.00 _cell_angle_beta 109.626(4) _cell_angle_gamma 90.00 _cell_volume 873.0(3) _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 0.28 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.378 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 584 _exptl_absorpt_coefficient_mu 5.982 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.4484 _exptl_absorpt_correction_T_max 1.0000 _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 '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 5614 _diffrn_reflns_av_R_equivalents 0.1085 _diffrn_reflns_av_sigmaI/netI 0.0819 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_max 28.35 _reflns_number_total 1996 _reflns_number_gt 1527 _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^)+(0.0828P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary Patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom/difmap _refine_ls_hydrogen_treatment 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1996 _refine_ls_number_parameters 100 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0687 _refine_ls_R_factor_gt 0.0514 _refine_ls_wR_factor_ref 0.1441 _refine_ls_wR_factor_gt 0.1334 _refine_ls_goodness_of_fit_ref 1.109 _refine_ls_restrained_S_all 1.109 _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 I1 I 0.61534(4) 0.42444(10) 0.86028(3) 0.0347(2) Uani 1 1 d . . . Cu1 Cu 0.42396(8) 0.4395(2) 0.74643(6) 0.0401(3) Uani 1 1 d . . . N1 N 0.3183(5) 0.3719(13) 0.8079(4) 0.0352(12) Uani 1 1 d . . . C2 C 0.3483(6) 0.2145(18) 0.8826(4) 0.0407(16) Uani 1 1 d . . . H2 H 0.4186 0.1557 0.9069 0.049 Uiso 1 1 calc R . . C3 C 0.2793(7) 0.1354(19) 0.9252(5) 0.0444(18) Uani 1 1 d . . . H3 H 0.3033 0.0264 0.9769 0.053 Uiso 1 1 calc R . . C4 C 0.1746(6) 0.2208(17) 0.8898(4) 0.0360(15) Uani 1 1 d . . . C5 C 0.1423(6) 0.3837(17) 0.8124(5) 0.0391(16) Uani 1 1 d . . . H5 H 0.0723 0.4432 0.7867 0.047 Uiso 1 1 calc R . . C6 C 0.2164(6) 0.4560(17) 0.7743(5) 0.0383(16) Uani 1 1 d . . . H6 H 0.1945 0.5680 0.7229 0.046 Uiso 1 1 calc R . . C7 C 0.0952(6) 0.1311(19) 0.9321(5) 0.0419(17) Uani 1 1 d . . . N8 N 0.1307(7) 0.138(3) 1.0169(5) 0.079(3) Uani 1 1 d . . . H8A H 0.0999 0.0680 1.0614 0.095 Uiso 1 1 d R . . H8B H 0.1944 0.3015 1.0483 0.095 Uiso 1 1 d R . . O9 O 0.0055(5) 0.067(2) 0.8912(4) 0.074(2) Uani 1 1 d . . . 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 I1 0.0404(3) 0.0247(2) 0.0334(3) -0.00003(15) 0.00489(19) -0.00200(17) Cu1 0.0446(6) 0.0389(5) 0.0407(5) 0.0044(4) 0.0194(4) 0.0002(4) N1 0.042(3) 0.034(2) 0.032(3) 0.001(2) 0.015(2) -0.002(3) C2 0.037(4) 0.046(3) 0.041(4) 0.011(3) 0.016(3) 0.005(3) C3 0.042(4) 0.056(4) 0.035(4) 0.011(3) 0.013(3) -0.004(4) C4 0.040(4) 0.039(3) 0.032(3) -0.002(3) 0.017(3) -0.011(3) C5 0.036(4) 0.040(3) 0.039(4) 0.004(3) 0.009(3) 0.001(3) C6 0.040(4) 0.041(3) 0.033(3) 0.006(3) 0.011(3) 0.002(3) C7 0.036(4) 0.050(4) 0.041(4) 0.000(3) 0.015(3) -0.014(3) N8 0.051(5) 0.151(9) 0.037(4) -0.005(4) 0.018(3) -0.038(6) O9 0.041(4) 0.133(7) 0.046(3) 0.006(4) 0.010(3) -0.027(4) _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 I1 Cu1 2.6069(10) 2_646 ? I1 Cu1 2.6452(12) . ? I1 Cu1 2.7023(10) 2_656 ? Cu1 N1 2.038(6) . ? Cu1 I1 2.6070(10) 2_656 ? Cu1 I1 2.7023(10) 2_646 ? Cu1 Cu1 2.8768(15) 2_646 ? Cu1 Cu1 2.8768(15) 2_656 ? N1 C2 1.342(9) . ? N1 C6 1.344(10) . ? C2 C3 1.388(11) . ? C3 C4 1.382(11) . ? C4 C5 1.391(10) . ? C4 C7 1.515(10) . ? C5 C6 1.387(11) . ? C7 O9 1.203(10) . ? C7 N8 1.335(11) . ? 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 Cu1 I1 Cu1 66.42(3) 2_646 . ? Cu1 I1 Cu1 101.30(4) 2_646 2_656 ? Cu1 I1 Cu1 65.08(3) . 2_656 ? N1 Cu1 I1 115.69(16) . 2_656 ? N1 Cu1 I1 108.24(18) . . ? I1 Cu1 I1 115.82(4) 2_656 . ? N1 Cu1 I1 102.21(16) . 2_646 ? I1 Cu1 I1 101.30(4) 2_656 2_646 ? I1 Cu1 I1 112.63(4) . 2_646 ? N1 Cu1 Cu1 119.49(16) . 2_646 ? I1 Cu1 Cu1 123.49(5) 2_656 2_646 ? I1 Cu1 Cu1 56.15(4) . 2_646 ? I1 Cu1 Cu1 56.50(2) 2_646 2_646 ? N1 Cu1 Cu1 133.35(16) . 2_656 ? I1 Cu1 Cu1 57.43(2) 2_656 2_656 ? I1 Cu1 Cu1 58.42(4) . 2_656 ? I1 Cu1 Cu1 124.39(5) 2_646 2_656 ? Cu1 Cu1 Cu1 91.06(6) 2_646 2_656 ? C2 N1 C6 117.3(6) . . ? C2 N1 Cu1 119.5(5) . . ? C6 N1 Cu1 123.0(5) . . ? N1 C2 C3 123.2(7) . . ? C4 C3 C2 119.1(6) . . ? C3 C4 C5 118.5(7) . . ? C3 C4 C7 121.3(6) . . ? C5 C4 C7 120.2(7) . . ? C6 C5 C4 118.8(7) . . ? N1 C6 C5 123.1(6) . . ? O9 C7 N8 122.9(8) . . ? O9 C7 C4 121.4(7) . . ? N8 C7 C4 115.7(7) . . ? 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 N8 H8A O9 1.01 1.93 2.889(10) 158.3 3_557 N8 H8B I1 1.08 2.75 3.803(8) 165.6 3_667 _diffrn_measured_fraction_theta_max 0.914 _diffrn_reflns_theta_full 28.35 _diffrn_measured_fraction_theta_full 0.914 _refine_diff_density_max 2.558 _refine_diff_density_min -2.036 _refine_diff_density_rms 0.230 ###END