# Copyright The Royal Society of Chemistry, 1998 data_y498 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C8 H14 Cu2 N6 O5' _chemical_formula_weight 401.33 _chemical_melting_point ? _chemical_compound_source ? 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 12.8780(10) _cell_length_b 6.8970(10) _cell_length_c 16.1170(10) _cell_angle_alpha 90.00 _cell_angle_beta 107.670(10) _cell_angle_gamma 90.00 _cell_volume 1364.0(2) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 35 _cell_measurement_theta_min 3.45 _cell_measurement_theta_max 17.02 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.954 _exptl_crystal_density_method ? _exptl_crystal_F_000 808 _exptl_absorpt_coefficient_mu 3.150 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5589 _exptl_absorpt_correction_T_max 0.9712 _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 2.50 _diffrn_reflns_number 1940 _diffrn_reflns_av_R_equivalents 0.0107 _diffrn_reflns_av_sigmaI/netI 0.0183 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.65 _diffrn_reflns_theta_max 29.00 _reflns_number_total 1813 _reflns_number_observed 1484 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0064(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1813 _refine_ls_number_parameters 125 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0309 _refine_ls_R_factor_obs 0.0234 _refine_ls_wR_factor_all 0.0598 _refine_ls_wR_factor_obs 0.0582 _refine_ls_goodness_of_fit_all 1.018 _refine_ls_goodness_of_fit_obs 1.104 _refine_ls_restrained_S_all 1.023 _refine_ls_restrained_S_obs 1.110 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Cu Cu 0.053298(15) 0.21529(4) 0.515365(13) 0.02702(10) Uani 1 d . . O1 O 0.12556(10) 0.1946(2) 0.41950(8) 0.0341(3) Uani 1 d . . O2 O -0.28016(12) 0.1779(3) 0.39367(13) 0.0663(6) Uani 1 d . . O3W O 0.0000 0.0519(4) 0.2500 0.0492(6) Uani 1 d SD . N1 N 0.19537(12) 0.2987(2) 0.58307(10) 0.0279(3) Uani 1 d . . N2 N 0.01659(13) 0.2741(3) 0.62588(11) 0.0361(4) Uani 1 d . . N3 N -0.08967(12) 0.1484(3) 0.44236(10) 0.0363(4) Uani 1 d . . C1 C 0.22806(14) 0.2205(3) 0.45221(11) 0.0271(4) Uani 1 d . . C2 C 0.21121(14) 0.3462(4) 0.67416(12) 0.0334(4) Uani 1 d . . C3 C 0.0999(2) 0.4081(4) 0.67991(12) 0.0360(4) Uani 1 d . . C4 C -0.18348(15) 0.1669(3) 0.42003(12) 0.0329(4) Uani 1 d . . H2A H 0.2411(21) 0.2338(35) 0.7145(16) 0.047(7) Uiso 1 d . . H2B H 0.2609(17) 0.4525(36) 0.6953(13) 0.042(6) Uiso 1 d . . H3A H 0.0793(17) 0.5431(37) 0.6546(13) 0.040(6) Uiso 1 d . . H3B H 0.1034(18) 0.3995(40) 0.7408(15) 0.052(7) Uiso 1 d . . H2AN H 0.0211(22) 0.1438(51) 0.6527(18) 0.073(9) Uiso 1 d . . H2BN H -0.0433(23) 0.3147(40) 0.6148(17) 0.051(8) Uiso 1 d . . H3W H 0.0339(21) 0.1250(39) 0.2885(14) 0.068(9) Uiso 1 d 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 Cu 0.01522(12) 0.0388(2) 0.02868(13) -0.00151(10) 0.00903(8) -0.00423(9) O1 0.0183(6) 0.0589(10) 0.0267(6) -0.0073(6) 0.0093(5) -0.0105(6) O2 0.0195(7) 0.100(2) 0.0729(12) -0.0066(11) 0.0040(7) 0.0070(8) O3W 0.0545(14) 0.055(2) 0.0325(11) 0.000 0.0047(10) 0.000 N1 0.0200(7) 0.0396(10) 0.0260(7) -0.0045(6) 0.0096(5) -0.0066(6) N2 0.0207(8) 0.0552(12) 0.0364(8) 0.0039(8) 0.0147(6) 0.0006(7) N3 0.0200(7) 0.0474(10) 0.0401(8) -0.0006(8) 0.0071(6) -0.0028(7) C1 0.0213(8) 0.0354(10) 0.0256(8) -0.0016(7) 0.0087(6) -0.0070(7) C2 0.0262(8) 0.0496(12) 0.0264(8) -0.0045(8) 0.0112(7) -0.0043(8) C3 0.0330(9) 0.0490(14) 0.0314(9) -0.0037(9) 0.0180(7) 0.0003(9) C4 0.0247(8) 0.0413(12) 0.0321(8) -0.0001(8) 0.0076(7) -0.0009(7) _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 Cu N1 1.9124(15) . ? Cu N3 1.9163(15) . ? Cu N2 2.018(2) . ? Cu O1 2.0363(13) . ? O1 C1 1.277(2) . ? O2 C4 1.190(2) . ? N1 C1 1.286(2) 7_556 ? N1 C2 1.457(2) . ? N2 C3 1.482(3) . ? N3 C4 1.158(2) . ? C1 N1 1.286(2) 7_556 ? C1 C1 1.526(3) 7_556 ? C2 C3 1.526(3) . ? 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 Cu N3 175.79(7) . . ? N1 Cu N2 82.86(7) . . ? N3 Cu N2 98.71(7) . . ? N1 Cu O1 82.86(6) . . ? N3 Cu O1 95.30(6) . . ? N2 Cu O1 165.32(6) . . ? C1 O1 Cu 109.27(10) . . ? C1 N1 C2 125.25(15) 7_556 . ? C1 N1 Cu 116.48(12) 7_556 . ? C2 N1 Cu 117.37(11) . . ? C3 N2 Cu 108.82(11) . . ? C4 N3 Cu 151.8(2) . . ? O1 C1 N1 129.7(2) . 7_556 ? O1 C1 C1 118.3(2) . 7_556 ? N1 C1 C1 112.0(2) 7_556 7_556 ? N1 C2 C3 106.11(15) . . ? N2 C3 C2 108.4(2) . . ? N3 C4 O2 176.3(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 N1 Cu O1 C1 8.24(14) . . . . ? N3 Cu O1 C1 -175.57(15) . . . . ? N2 Cu O1 C1 21.8(4) . . . . ? N3 Cu N1 C1 -73.9(9) . . . 7_556 ? N2 Cu N1 C1 173.8(2) . . . 7_556 ? O1 Cu N1 C1 -9.62(15) . . . 7_556 ? N3 Cu N1 C2 116.4(9) . . . . ? N2 Cu N1 C2 4.1(2) . . . . ? O1 Cu N1 C2 -179.3(2) . . . . ? N1 Cu N2 C3 20.57(15) . . . . ? N3 Cu N2 C3 -155.49(15) . . . . ? O1 Cu N2 C3 7.0(4) . . . . ? N1 Cu N3 C4 -76.9(9) . . . . ? N2 Cu N3 C4 34.9(4) . . . . ? O1 Cu N3 C4 -140.7(4) . . . . ? Cu O1 C1 N1 172.5(2) . . . 7_556 ? Cu O1 C1 C1 -6.1(3) . . . 7_556 ? C1 N1 C2 C3 164.7(2) 7_556 . . . ? Cu N1 C2 C3 -26.6(2) . . . . ? Cu N2 C3 C2 -40.0(2) . . . . ? N1 C2 C3 N2 42.2(2) . . . . ? Cu N3 C4 O2 180.0(1000) . . . . ? _refine_diff_density_max 0.449 _refine_diff_density_min -0.342 _refine_diff_density_rms 0.074 #=END data_y475 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C3 H9.50 Br0.50 Cu N2 O3' _chemical_formula_weight 225.12 _chemical_melting_point ? _chemical_compound_source ? 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' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Rhombohedral _symmetry_space_group_name_H-M R-3c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' _cell_length_a 14.873(2) _cell_length_b 14.873(2) _cell_length_c 34.872(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 6680.2(19) _cell_formula_units_Z 36 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 32 _cell_measurement_theta_min 2.77 _cell_measurement_theta_max 18.27 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.44 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.015 _exptl_crystal_density_method ? _exptl_crystal_F_000 4032 _exptl_absorpt_coefficient_mu 5.582 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6269 _exptl_absorpt_correction_T_max 0.9923 _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(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 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 2.55 _diffrn_reflns_number 2733 _diffrn_reflns_av_R_equivalents 0.0307 _diffrn_reflns_av_sigmaI/netI 0.0482 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 1 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 25.00 _reflns_number_total 1323 _reflns_number_observed 965 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0540P)^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 ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00017(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1323 _refine_ls_number_parameters 93 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0545 _refine_ls_R_factor_obs 0.0349 _refine_ls_wR_factor_all 0.0866 _refine_ls_wR_factor_obs 0.0820 _refine_ls_goodness_of_fit_all 0.909 _refine_ls_goodness_of_fit_obs 1.020 _refine_ls_restrained_S_all 0.910 _refine_ls_restrained_S_obs 1.022 _refine_ls_shift/esd_max 0.008 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Cu Cu 0.51821(4) -0.16253(4) 0.87224(2) 0.0274(2) Uani 1 d . . O1 O 0.7305(2) -0.0984(2) 0.79112(9) 0.0291(7) Uani 1 d . . O2 O 0.4390(3) -0.2277(3) 0.9167 0.0231(10) Uani 1 d S . O3 O 0.6335(5) 0.1678(4) 0.90834(14) 0.097(2) Uani 1 d . . O4 O 0.6543(4) -0.0124(4) 0.9167 0.0527(14) Uani 1 d SD . N1 N 0.5978(3) -0.1028(3) 0.82704(11) 0.0287(9) Uani 1 d . . N2 N 0.4641(3) -0.0655(3) 0.86105(13) 0.0385(11) Uani 1 d . . H2C H 0.3942(3) -0.1008(3) 0.86173(13) 0.046 Uiso 1 calc R . H2D H 0.4869(3) -0.0155(3) 0.87906(13) 0.046 Uiso 1 calc R . C1 C 0.6661(3) -0.1290(3) 0.81883(12) 0.0225(10) Uani 1 d . . C2 C 0.5763(4) -0.0334(4) 0.80548(15) 0.0435(14) Uani 1 d . . H2E H 0.5523(4) -0.0613(4) 0.78000(15) 0.052 Uiso 1 calc R . H2F H 0.6392(4) 0.0335(4) 0.80288(15) 0.052 Uiso 1 calc R . C3 C 0.4978(7) -0.0207(7) 0.8250(2) 0.107(4) Uani 1 d . . H3A H 0.5238(7) 0.0532(7) 0.8276(2) 0.129 Uiso 1 calc R . H3B H 0.4375(7) -0.0480(7) 0.8084(2) 0.129 Uiso 1 calc R . Br1 Br 0.6667 0.3333 0.98338(3) 0.0491(3) Uani 1 d S . Br2 Br 0.6667 0.3333 0.8333 0.0848(6) Uani 1 d S . H4OA H 0.7202(30) 0.0046(51) 0.9201(23) 0.104(30) Uiso 1 d 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 Cu 0.0285(4) 0.0313(4) 0.0277(3) 0.0091(3) 0.0115(2) 0.0189(3) O1 0.030(2) 0.033(2) 0.030(2) 0.0124(15) 0.0115(15) 0.020(2) O2 0.022(2) 0.022(2) 0.020(2) -0.0036(9) 0.0036(9) 0.008(2) O3 0.162(6) 0.070(3) 0.079(4) 0.003(3) 0.007(3) 0.074(4) O4 0.045(3) 0.045(3) 0.057(4) -0.005(2) 0.005(2) 0.015(3) N1 0.029(2) 0.031(2) 0.030(2) 0.011(2) 0.010(2) 0.019(2) N2 0.031(2) 0.039(3) 0.054(3) 0.006(2) 0.008(2) 0.024(2) C1 0.019(2) 0.021(2) 0.022(2) 0.004(2) 0.003(2) 0.007(2) C2 0.041(3) 0.053(3) 0.045(3) 0.027(3) 0.014(3) 0.029(3) C3 0.189(10) 0.182(9) 0.055(5) 0.071(5) 0.066(5) 0.172(9) Br1 0.0472(4) 0.0472(4) 0.0528(7) 0.000 0.000 0.0236(2) Br2 0.1036(10) 0.1036(10) 0.0472(11) 0.000 0.000 0.0518(5) _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 Cu O2 1.894(2) . ? Cu N1 1.903(4) . ? Cu N2 2.011(4) . ? Cu O1 2.028(3) 31_646 ? O1 C1 1.274(5) . ? O1 Cu 2.028(3) 31_646 ? O2 Cu 1.894(2) 10_546 ? N1 C1 1.289(6) . ? N1 C2 1.436(6) . ? N2 C3 1.393(7) . ? C1 C1 1.516(8) 31_646 ? C2 C3 1.444(7) . ? 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 O2 Cu N1 177.38(13) . . ? O2 Cu N2 98.97(12) . . ? N1 Cu N2 83.3(2) . . ? O2 Cu O1 94.26(8) . 31_646 ? N1 Cu O1 83.63(14) . 31_646 ? N2 Cu O1 165.82(15) . 31_646 ? C1 O1 Cu 108.8(3) . 31_646 ? Cu O2 Cu 110.9(2) 10_546 . ? C1 N1 C2 126.4(4) . . ? C1 N1 Cu 116.3(3) . . ? C2 N1 Cu 117.3(3) . . ? C3 N2 Cu 109.9(3) . . ? O1 C1 N1 128.8(4) . . ? O1 C1 C1 119.0(5) . 31_646 ? N1 C1 C1 112.2(5) . 31_646 ? N1 C2 C3 109.4(4) . . ? N2 C3 C2 119.0(5) . . ? 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 N1 Cu O2 Cu 126.0(31) . . . 10_546 ? N2 Cu O2 Cu -85.05(13) . . . 10_546 ? O1 Cu O2 Cu 89.83(10) 31_646 . . 10_546 ? O2 Cu N1 C1 -37.5(33) . . . . ? N2 Cu N1 C1 173.3(4) . . . . ? O1 Cu N1 C1 -1.3(3) 31_646 . . . ? O2 Cu N1 C2 142.5(30) . . . . ? N2 Cu N1 C2 -6.7(4) . . . . ? O1 Cu N1 C2 178.8(4) 31_646 . . . ? O2 Cu N2 C3 -169.4(5) . . . . ? N1 Cu N2 C3 9.2(5) . . . . ? O1 Cu N2 C3 31.9(10) 31_646 . . . ? Cu O1 C1 N1 -179.4(4) 31_646 . . . ? Cu O1 C1 C1 2.3(6) 31_646 . . 31_646 ? C2 N1 C1 O1 2.0(8) . . . . ? Cu N1 C1 O1 -178.0(4) . . . . ? C2 N1 C1 C1 -179.7(5) . . . 31_646 ? Cu N1 C1 C1 0.4(6) . . . 31_646 ? C1 N1 C2 C3 -177.4(6) . . . . ? Cu N1 C2 C3 2.5(7) . . . . ? Cu N2 C3 C2 -10.9(10) . . . . ? N1 C2 C3 N2 5.9(11) . . . . ? _refine_diff_density_max 0.681 _refine_diff_density_min -0.399 _refine_diff_density_rms 0.108