Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2004 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Prof. A. R. Chakravarty' _publ_contact_author_address ; Department of Inorganic and Physical Chemistry Indian Institute of Science Bangalore 560 012. INDIA ; _publ_contact_author_email arc@ipc.iisc.ernet.in _publ_contact_author_phone 91-080-22932533 _publ_contact_author_fax 91-080-23600683 _publ_section_title ; Synthetic analogue approach for the functional domains of copper(II)-bleomycins and its DNA cleavage activity ; loop_ _publ_author_name 'Akhil R. Chakravarty' 'Shanta Dhar' 'Munirathinam Nethaji' data_arccif1 _database_code_depnum_ccdc_archive 'CCDC 236447' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H32 Cu2 N4 O10 S6' _chemical_formula_weight 831.96 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' S S 0.1246 0.1234 '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 P21/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 12.771(7) _cell_length_b 15.664(9) _cell_length_c 8.544(5) _cell_angle_alpha 90.00 _cell_angle_beta 105.971(9) _cell_angle_gamma 90.00 _cell_volume 1643.2(16) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Rectangular _exptl_crystal_colour Green _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.682 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 852 _exptl_absorpt_coefficient_mu 1.732 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4780 _exptl_absorpt_correction_T_max 0.6427 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1997)' _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 'Bruker Smart CCD Area Detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11527 _diffrn_reflns_av_R_equivalents 0.0389 _diffrn_reflns_av_sigmaI/netI 0.0363 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2895 _reflns_number_gt 2372 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Smart' _computing_cell_refinement 'Bruker Smart' _computing_data_reduction 'Bruker Saint' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Ortep-3 _computing_publication_material 'WinGX Publication routines (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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.7566P] 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 2895 _refine_ls_number_parameters 263 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0652 _refine_ls_R_factor_gt 0.0506 _refine_ls_wR_factor_ref 0.1229 _refine_ls_wR_factor_gt 0.1162 _refine_ls_goodness_of_fit_ref 1.142 _refine_ls_restrained_S_all 1.142 _refine_ls_shift/su_max 0.002 _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 Cu1 Cu 0.65022(4) 0.99124(3) 0.71803(6) 0.03562(17) Uani 1 1 d . . . S1 S 0.86681(11) 0.93127(11) 0.30073(18) 0.0715(5) Uani 1 1 d . . . S2 S 0.79315(12) 0.81489(9) 0.27128(18) 0.0640(4) Uani 1 1 d . . . S3 S 0.49203(8) 0.88568(6) 0.60309(12) 0.0319(2) Uani 1 1 d . . . N1 N 0.8026(3) 0.9957(2) 0.7291(4) 0.0417(9) Uani 1 1 d . . . N2 N 0.5382(3) 0.8600(2) 0.2084(4) 0.0387(8) Uani 1 1 d . . . O5 O 0.4832(3) 0.80851(18) 0.6910(4) 0.0486(8) Uani 1 1 d . . . O1 O 0.6613(2) 1.05950(19) 0.9042(3) 0.0419(7) Uani 1 1 d . . . O2 O 0.5948(2) 1.10655(18) 0.5476(3) 0.0441(7) Uani 1 1 d . . . O3 O 0.4951(2) 0.96098(17) 0.7103(3) 0.0368(7) Uani 1 1 d . . . O4 O 0.6021(2) 0.89009(17) 0.5679(3) 0.0367(7) Uani 1 1 d . . . C1 C 0.7473(4) 1.1032(3) 0.9862(5) 0.0399(10) Uani 1 1 d . . . C2 C 0.7364(5) 1.1568(4) 1.1119(7) 0.0606(15) Uani 1 1 d . . . C3 C 0.8215(6) 1.2038(4) 1.2016(8) 0.0771(19) Uani 1 1 d . . . C4 C 0.9233(6) 1.1995(4) 1.1700(8) 0.079(2) Uani 1 1 d . . . C5 C 0.9378(4) 1.1465(4) 1.0496(7) 0.0604(14) Uani 1 1 d . . . C6 C 0.8498(4) 1.0971(3) 0.9551(5) 0.0435(11) Uani 1 1 d . . . C7 C 0.8712(4) 1.0431(3) 0.8315(6) 0.0443(11) Uani 1 1 d . . . C8 C 0.8437(4) 0.9464(4) 0.6113(6) 0.0515(13) Uani 1 1 d . . . C9 C 0.8093(5) 0.9868(4) 0.4454(7) 0.0550(13) Uani 1 1 d . . . C10 C 0.6875(5) 0.8284(4) 0.0830(7) 0.0574(15) Uani 1 1 d . . . C11 C 0.5969(5) 0.8874(3) 0.0908(6) 0.0475(12) Uani 1 1 d . . . H2 H 0.679(4) 1.167(3) 1.121(6) 0.054(17) Uiso 1 1 d . . . H3 H 0.813(4) 1.231(3) 1.287(7) 0.065(16) Uiso 1 1 d . . . H4 H 0.986(4) 1.227(3) 1.234(7) 0.071(16) Uiso 1 1 d . . . H5 H 1.009(4) 1.148(3) 1.029(6) 0.057(15) Uiso 1 1 d . . . H7 H 0.955(4) 1.046(3) 0.830(5) 0.053(13) Uiso 1 1 d . . . H8A H 0.912(4) 0.945(3) 0.646(6) 0.052(15) Uiso 1 1 d . . . H8B H 0.811(4) 0.888(3) 0.605(5) 0.051(14) Uiso 1 1 d . . . H9A H 0.832(4) 1.041(3) 0.454(6) 0.058(16) Uiso 1 1 d . . . H9B H 0.737(5) 0.994(3) 0.412(6) 0.054(16) Uiso 1 1 d . . . H11A H 0.623(3) 0.940(3) 0.120(5) 0.038(12) Uiso 1 1 d . . . H11B H 0.536(6) 0.878(4) 0.005(8) 0.10(2) Uiso 1 1 d . . . H10A H 0.727(4) 0.852(3) 0.006(6) 0.055(14) Uiso 1 1 d . . . H10B H 0.667(4) 0.784(3) 0.066(6) 0.046(16) Uiso 1 1 d . . . H12A H 0.574(4) 0.875(3) 0.323(6) 0.062(14) Uiso 1 1 d . . . H12B H 0.530(4) 0.809(3) 0.202(5) 0.047(13) Uiso 1 1 d . . . H12C H 0.476(3) 0.884(2) 0.189(4) 0.024(10) Uiso 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 Cu1 0.0319(3) 0.0369(3) 0.0388(3) -0.0037(2) 0.0109(2) 0.0001(2) S1 0.0558(9) 0.1006(12) 0.0724(9) -0.0207(8) 0.0413(8) -0.0209(8) S2 0.0596(9) 0.0613(9) 0.0764(9) -0.0024(7) 0.0278(7) 0.0188(7) S3 0.0389(6) 0.0259(5) 0.0336(5) 0.0025(4) 0.0146(4) 0.0007(4) N1 0.034(2) 0.049(2) 0.044(2) 0.0017(16) 0.0129(17) 0.0024(16) N2 0.042(2) 0.0323(19) 0.044(2) -0.0029(15) 0.0154(17) 0.0020(16) O5 0.067(2) 0.0281(16) 0.0563(19) 0.0107(14) 0.0266(17) 0.0025(14) O1 0.0371(17) 0.0484(18) 0.0419(16) -0.0114(14) 0.0136(13) -0.0048(14) O2 0.0433(18) 0.0439(18) 0.0430(17) 0.0009(13) 0.0083(14) -0.0078(14) O3 0.0391(17) 0.0312(15) 0.0427(16) -0.0029(12) 0.0158(13) 0.0003(12) O4 0.0386(16) 0.0326(16) 0.0421(16) -0.0056(12) 0.0163(13) 0.0004(12) C1 0.043(3) 0.035(2) 0.038(2) 0.0004(18) 0.005(2) -0.0066(19) C2 0.051(4) 0.064(4) 0.068(4) -0.019(3) 0.017(3) -0.002(3) C3 0.078(5) 0.071(4) 0.078(4) -0.037(3) 0.014(4) -0.015(3) C4 0.061(4) 0.079(4) 0.080(4) -0.025(3) -0.010(3) -0.024(3) C5 0.039(3) 0.062(4) 0.072(4) 0.003(3) 0.001(3) -0.011(3) C6 0.042(3) 0.039(3) 0.046(2) 0.008(2) 0.007(2) 0.000(2) C7 0.029(2) 0.052(3) 0.050(3) 0.010(2) 0.008(2) 0.001(2) C8 0.033(3) 0.067(4) 0.056(3) -0.003(3) 0.015(2) 0.008(3) C9 0.056(4) 0.057(4) 0.057(3) -0.004(3) 0.025(3) -0.011(3) C10 0.065(4) 0.055(4) 0.064(4) -0.019(3) 0.036(3) -0.010(3) C11 0.053(3) 0.045(3) 0.048(3) 0.001(2) 0.020(3) -0.006(2) _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 O1 1.889(3) . ? Cu1 N1 1.923(4) . ? Cu1 O3 2.020(3) . ? Cu1 O4 2.025(3) . ? Cu1 O2 2.306(3) . ? Cu1 S3 2.5861(15) . ? S1 C9 1.823(6) . ? S1 S2 2.035(2) . ? S2 C10 1.805(6) . ? S3 O5 1.444(3) . ? S3 O2 1.455(3) 3_676 ? S3 O3 1.487(3) . ? S3 O4 1.518(3) . ? N1 C7 1.289(5) . ? N1 C8 1.475(5) . ? N2 C11 1.473(5) . ? N2 H12A 0.99(5) . ? N2 H12B 0.81(4) . ? N2 H12C 0.86(4) . ? O1 C1 1.320(4) . ? O2 S3 1.455(3) 3_676 ? C1 C2 1.399(7) . ? C1 C6 1.409(6) . ? C2 C3 1.361(8) . ? C2 H2 0.77(5) . ? C3 C4 1.400(9) . ? C3 H3 0.88(5) . ? C4 C5 1.373(8) . ? C4 H4 0.94(6) . ? C5 C6 1.420(7) . ? C5 H5 0.97(5) . ? C6 C7 1.437(6) . ? C7 H7 1.07(5) . ? C8 C9 1.503(8) . ? C8 H8A 0.84(5) . ? C8 H8B 1.00(5) . ? C9 H9A 0.89(5) . ? C9 H9B 0.90(6) . ? C10 C11 1.497(8) . ? C10 H10A 1.00(5) . ? C10 H10B 0.74(5) . ? C11 H11A 0.89(4) . ? C11 H11B 0.92(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 O1 Cu1 N1 95.59(14) . . ? O1 Cu1 O3 90.35(11) . . ? N1 Cu1 O3 168.49(13) . . ? O1 Cu1 O4 156.29(12) . . ? N1 Cu1 O4 100.73(13) . . ? O3 Cu1 O4 70.83(11) . . ? O1 Cu1 O2 91.56(12) . . ? N1 Cu1 O2 97.66(13) . . ? O3 Cu1 O2 92.01(11) . . ? O4 Cu1 O2 103.07(12) . . ? O1 Cu1 S3 123.46(9) . . ? N1 Cu1 S3 135.73(11) . . ? O3 Cu1 S3 35.02(8) . . ? O4 Cu1 S3 35.89(8) . . ? O2 Cu1 S3 100.89(8) . . ? C9 S1 S2 104.64(19) . . ? C10 S2 S1 102.2(2) . . ? O5 S3 O2 112.39(18) . 3_676 ? O5 S3 O3 109.64(17) . . ? O2 S3 O3 111.30(17) 3_676 . ? O5 S3 O4 110.50(18) . . ? O2 S3 O4 110.06(17) 3_676 . ? O3 S3 O4 102.52(16) . . ? O5 S3 Cu1 120.15(14) . . ? O2 S3 Cu1 127.45(13) 3_676 . ? O3 S3 Cu1 51.22(11) . . ? O4 S3 Cu1 51.44(11) . . ? C7 N1 C8 117.4(3) . . ? C7 N1 Cu1 123.0(2) . . ? C8 N1 Cu1 119.5(2) . . ? C11 N2 H12A 115(3) . . ? C11 N2 H12B 109(3) . . ? H12A N2 H12B 108(4) . . ? C11 N2 H12C 111(2) . . ? H12A N2 H12C 104(3) . . ? H12B N2 H12C 110(4) . . ? C1 O1 Cu1 126.8(2) . . ? S3 O2 Cu1 130.64(17) 3_676 . ? S3 O3 Cu1 93.77(14) . . ? S3 O4 Cu1 92.66(13) . . ? O1 C1 C2 118.3(4) . . ? O1 C1 C6 122.9(4) . . ? C2 C1 C6 118.7(4) . . ? C3 C2 C1 121.6(6) . . ? C3 C2 H2 117(4) . . ? C1 C2 H2 120(4) . . ? C2 C3 C4 120.3(6) . . ? C2 C3 H3 118(4) . . ? C4 C3 H3 121(4) . . ? C5 C4 C3 119.8(5) . . ? C5 C4 H4 117(3) . . ? C3 C4 H4 123(3) . . ? C4 C5 C6 120.5(5) . . ? C4 C5 H5 116(3) . . ? C6 C5 H5 123(3) . . ? C1 C6 C5 119.1(5) . . ? C1 C6 C7 123.7(4) . . ? C5 C6 C7 117.2(5) . . ? N1 C7 C6 127.3(4) . . ? N1 C7 H7 121(2) . . ? C6 C7 H7 112(3) . . ? N1 C8 C9 110.9(4) . . ? N1 C8 H8A 108(3) . . ? C9 C8 H8A 110(3) . . ? N1 C8 H8B 107(3) . . ? C9 C8 H8B 109(3) . . ? H8A C8 H8B 112(4) . . ? C8 C9 S1 111.8(4) . . ? C8 C9 H9A 108(3) . . ? S1 C9 H9A 109(3) . . ? C8 C9 H9B 111(3) . . ? S1 C9 H9B 115(3) . . ? H9A C9 H9B 101(4) . . ? C11 C10 S2 115.5(4) . . ? C11 C10 H10A 110(3) . . ? S2 C10 H10A 104(3) . . ? C11 C10 H10B 110(4) . . ? S2 C10 H10B 102(4) . . ? H10A C10 H10B 115(5) . . ? N2 C11 C10 113.2(4) . . ? N2 C11 H11A 107(3) . . ? C10 C11 H11A 110(3) . . ? N2 C11 H11B 91(4) . . ? C10 C11 H11B 112(4) . . ? H11A C11 H11B 122(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 C9 S1 S2 C10 99.3(3) . . . . ? O1 Cu1 S3 O5 -70.33(19) . . . . ? N1 Cu1 S3 O5 77.4(2) . . . . ? O3 Cu1 S3 O5 -91.8(2) . . . . ? O4 Cu1 S3 O5 93.2(2) . . . . ? O2 Cu1 S3 O5 -169.56(16) . . . . ? O1 Cu1 S3 O2 109.9(2) . . . 3_676 ? N1 Cu1 S3 O2 -102.4(2) . . . 3_676 ? O3 Cu1 S3 O2 88.4(2) . . . 3_676 ? O4 Cu1 S3 O2 -86.7(2) . . . 3_676 ? O2 Cu1 S3 O2 10.6(2) . . . 3_676 ? O1 Cu1 S3 O3 21.49(18) . . . . ? N1 Cu1 S3 O3 169.2(2) . . . . ? O4 Cu1 S3 O3 -175.0(2) . . . . ? O2 Cu1 S3 O3 -77.74(16) . . . . ? O1 Cu1 S3 O4 -163.48(17) . . . . ? N1 Cu1 S3 O4 -15.8(2) . . . . ? O3 Cu1 S3 O4 175.0(2) . . . . ? O2 Cu1 S3 O4 97.29(16) . . . . ? O1 Cu1 N1 C7 -6.6(3) . . . . ? O3 Cu1 N1 C7 -127.3(6) . . . . ? O4 Cu1 N1 C7 -169.3(2) . . . . ? O2 Cu1 N1 C7 85.8(3) . . . . ? S3 Cu1 N1 C7 -160.0(2) . . . . ? O1 Cu1 N1 C8 176.5(3) . . . . ? O3 Cu1 N1 C8 55.7(8) . . . . ? O4 Cu1 N1 C8 13.7(3) . . . . ? O2 Cu1 N1 C8 -91.2(3) . . . . ? S3 Cu1 N1 C8 23.1(3) . . . . ? N1 Cu1 O1 C1 9.4(3) . . . . ? O3 Cu1 O1 C1 179.5(2) . . . . ? O4 Cu1 O1 C1 142.9(2) . . . . ? O2 Cu1 O1 C1 -88.5(2) . . . . ? S3 Cu1 O1 C1 167.4(2) . . . . ? O1 Cu1 O2 S3 -135.7(2) . . . 3_676 ? N1 Cu1 O2 S3 128.5(2) . . . 3_676 ? O3 Cu1 O2 S3 -45.2(2) . . . 3_676 ? O4 Cu1 O2 S3 25.5(3) . . . 3_676 ? S3 Cu1 O2 S3 -11.1(2) . . . 3_676 ? O5 S3 O3 Cu1 113.42(17) . . . . ? O2 S3 O3 Cu1 -121.60(16) 3_676 . . . ? O4 S3 O3 Cu1 -3.98(16) . . . . ? O1 Cu1 O3 S3 -162.20(15) . . . . ? N1 Cu1 O3 S3 -41.0(7) . . . . ? O4 Cu1 O3 S3 3.08(12) . . . . ? O2 Cu1 O3 S3 106.22(14) . . . . ? O5 S3 O4 Cu1 -112.81(16) . . . . ? O2 S3 O4 Cu1 122.47(15) 3_676 . . . ? O3 S3 O4 Cu1 3.97(16) . . . . ? O1 Cu1 O4 S3 36.1(4) . . . . ? N1 Cu1 O4 S3 168.86(15) . . . . ? O3 Cu1 O4 S3 -3.02(12) . . . . ? O2 Cu1 O4 S3 -90.58(14) . . . . ? Cu1 O1 C1 C2 173.8(3) . . . . ? Cu1 O1 C1 C6 -7.4(5) . . . . ? O1 C1 C2 C3 -180.0(5) . . . . ? C6 C1 C2 C3 1.2(8) . . . . ? C1 C2 C3 C4 -0.1(10) . . . . ? C2 C3 C4 C5 -1.0(11) . . . . ? C3 C4 C5 C6 1.0(9) . . . . ? O1 C1 C6 C5 -179.9(4) . . . . ? C2 C1 C6 C5 -1.2(7) . . . . ? O1 C1 C6 C7 0.1(6) . . . . ? C2 C1 C6 C7 178.8(5) . . . . ? C4 C5 C6 C1 0.1(8) . . . . ? C4 C5 C6 C7 -180.0(5) . . . . ? C8 N1 C7 C6 179.2(4) . . . . ? Cu1 N1 C7 C6 2.2(5) . . . . ? C1 C6 C7 N1 2.6(7) . . . . ? C5 C6 C7 N1 -177.3(4) . . . . ? C7 N1 C8 C9 -104.0(5) . . . . ? Cu1 N1 C8 C9 73.1(5) . . . . ? N1 C8 C9 S1 176.1(3) . . . . ? S2 S1 C9 C8 67.1(5) . . . . ? S1 S2 C10 C11 -69.2(5) . . . . ? S2 C10 C11 N2 -59.9(6) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.625 _refine_diff_density_min -0.269 _refine_diff_density_rms 0.097