Electronic Supplementary Material for CrystEngComm This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 1350 _publ_requested_journal CrystEngComm _publ_contact_author_name 'Dan Li' _publ_contact_author_address ; Department of Chemistry, Shantou University, Shantou 515063, China ; _publ_contact_author_email dli@stu.edu.cn _publ_contact_author_phone (86)754-2903154 _publ_contact_author_fax (86)754-2902767 loop_ _publ_author_name _publ_author_address 'Dan Li' ; Department of Chemistry, Shantou University, Shantou 515063, China ; 'Rong Peng' ; Department of Chemistry, Shantou University, Shantou 515063, China ; 'Tao Wu' ; Department of Chemistry, Shantou University, Shantou 515063, China ; _publ_section_title ; A Chiral Coordination Polymer Containing Copper Iodide Layer Composed of Intersecting [CuI]n Helices ; data_Complex_1 _database_code_depnum_ccdc_archive 'CCDC 281467' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety {[Cu6(C16H14N4S2)3I5]BF4H2O}n _chemical_formula_sum 'C48 H44 B Cu6 F4 I5 N12 O S6' _chemical_formula_weight 2099.86 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' B B 0.0013 0.0007 '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' F F 0.0171 0.0103 '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' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M P63 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x-y, z' 'y, -x+y, z+1/2' '-x+y, -x, z' 'x-y, x, z+1/2' _cell_length_a 13.5662(7) _cell_length_b 13.5662(7) _cell_length_c 20.1867(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 3217.5(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 17484 _cell_measurement_theta_min 1.71 _cell_measurement_theta_max 25.00 _exptl_crystal_description rhombic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.167 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2000 _exptl_absorpt_coefficient_mu 4.599 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.4311 _exptl_absorpt_correction_T_max 0.5863 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.70173 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 3830 _diffrn_reflns_av_R_equivalents 0.0318 _diffrn_reflns_av_sigmaI/netI 0.0328 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3830 _reflns_number_gt 3581 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0607P)^2^+1.1277P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.03(3) _refine_ls_number_reflns 3830 _refine_ls_number_parameters 250 _refine_ls_number_restraints 25 _refine_ls_R_factor_all 0.0375 _refine_ls_R_factor_gt 0.0335 _refine_ls_wR_factor_ref 0.1001 _refine_ls_wR_factor_gt 0.0915 _refine_ls_goodness_of_fit_ref 1.143 _refine_ls_restrained_S_all 1.149 _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 0.0000 0.0000 0.50004(4) 0.03547(19) Uani 1 3 d S . . I2 I 0.31191(4) 0.33999(4) 0.52284(4) 0.05144(17) Uani 1 1 d . . . I3 I 0.3333 0.6667 0.53549(4) 0.0390(2) Uani 1 3 d S . . Cu1 Cu 0.17328(8) 0.14147(8) 0.57830(5) 0.0417(2) Uani 1 1 d . . . Cu2 Cu 0.27525(8) 0.48959(8) 0.45981(5) 0.0463(3) Uani 1 1 d . . . S1 S 0.40267(16) 0.55564(16) 0.36946(10) 0.0395(4) Uani 1 1 d . . . S2 S -0.09282(15) 0.08514(16) 0.16662(9) 0.0382(4) Uani 1 1 d . . . N1 N 0.5906(5) 0.7004(6) 0.4310(3) 0.0401(15) Uani 1 1 d . . . N2 N 0.5936(6) 0.5453(6) 0.3761(4) 0.0559(19) Uani 1 1 d . . . N3 N -0.2864(6) 0.0855(6) 0.1471(4) 0.0499(18) Uani 1 1 d . . . N4 N -0.2700(5) -0.0689(5) 0.1015(3) 0.0352(13) Uani 1 1 d . . . C1 C 0.7022(7) 0.7429(7) 0.4456(4) 0.0469(19) Uani 1 1 d . . . H1 H 0.7402 0.8118 0.4682 0.056 Uiso 1 1 calc R . . C2 C 0.7615(7) 0.6897(9) 0.4288(5) 0.058(3) Uani 1 1 d . . . H2 H 0.8380 0.7207 0.4396 0.070 Uiso 1 1 calc R . . C3 C 0.7012(8) 0.5850(9) 0.3942(5) 0.060(2) Uani 1 1 d . . . H3 H 0.7372 0.5438 0.3841 0.072 Uiso 1 1 calc R . . C4 C 0.5430(7) 0.6043(6) 0.3952(4) 0.0397(17) Uani 1 1 d . . . C5 C 0.3790(8) 0.4304(9) 0.3228(6) 0.071(3) Uani 1 1 d . . . H5B H 0.4326 0.4526 0.2863 0.085 Uiso 1 1 calc R . . H5A H 0.3891 0.3785 0.3512 0.085 Uiso 1 1 calc R . . C6 C 0.2556(8) 0.3723(8) 0.2961(5) 0.058(2) Uani 1 1 d . . . C7 C 0.1788(8) 0.2677(8) 0.3177(5) 0.056(2) Uani 1 1 d . . . H7 H 0.2001 0.2329 0.3499 0.067 Uiso 1 1 calc R . . C8 C 0.0696(9) 0.2111(8) 0.2932(5) 0.062(3) Uani 1 1 d . . . H8 H 0.0187 0.1382 0.3084 0.074 Uiso 1 1 calc R . . C9 C 0.0353(7) 0.2606(7) 0.2469(4) 0.050(2) Uani 1 1 d . . . C10 C 0.1152(8) 0.3703(8) 0.2244(5) 0.058(2) Uani 1 1 d . . . H10 H 0.0938 0.4057 0.1925 0.070 Uiso 1 1 calc R . . C11 C 0.2240(8) 0.4256(8) 0.2488(5) 0.062(2) Uani 1 1 d . . . H11 H 0.2762 0.4982 0.2339 0.075 Uiso 1 1 calc R . . C12 C -0.0819(7) 0.2004(8) 0.2176(5) 0.055(2) Uani 1 1 d . . . H12B H -0.0942 0.2527 0.1909 0.066 Uiso 1 1 calc R . . H12A H -0.1386 0.1705 0.2525 0.066 Uiso 1 1 calc R . . C13 C -0.2305(6) 0.0287(6) 0.1353(4) 0.0346(16) Uani 1 1 d . . . C14 C -0.3926(8) 0.0361(8) 0.1229(5) 0.059(2) Uani 1 1 d . . . H14 H -0.4345 0.0726 0.1292 0.071 Uiso 1 1 calc R . . C15 C -0.4431(7) -0.0662(8) 0.0889(6) 0.056(2) Uani 1 1 d . . . H15 H -0.5175 -0.0992 0.0733 0.067 Uiso 1 1 calc R . . C16 C -0.3780(6) -0.1166(7) 0.0792(5) 0.0475(19) Uani 1 1 d . . . H16 H -0.4093 -0.1855 0.0566 0.057 Uiso 1 1 calc R . . F1 F 0.6667 0.3333 0.5785(13) 0.175(7) Uani 1 3 d SU . . F2 F 0.6689(9) 0.2417(8) 0.4931(7) 0.159(4) Uani 1 1 d U . . B1 B 0.6667 0.3333 0.5099(16) 0.091(7) Uani 1 3 d SU . . O1 O 0.6667 0.3333 0.252(2) 0.273(11) Uani 1 3 d SU . . 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 0.0313(2) 0.0313(2) 0.0439(4) 0.000 0.000 0.01563(12) I2 0.0408(3) 0.0322(2) 0.0770(4) 0.0133(2) -0.0068(3) 0.0150(2) I3 0.0358(3) 0.0358(3) 0.0454(5) 0.000 0.000 0.01792(13) Cu1 0.0361(5) 0.0366(5) 0.0548(6) 0.0009(4) -0.0015(4) 0.0199(4) Cu2 0.0418(5) 0.0360(5) 0.0591(7) 0.0007(4) -0.0041(5) 0.0180(4) S1 0.0312(9) 0.0402(10) 0.0430(11) -0.0081(8) -0.0040(8) 0.0150(8) S2 0.0319(9) 0.0387(10) 0.0424(11) -0.0070(8) -0.0019(7) 0.0164(8) N1 0.033(3) 0.042(4) 0.041(4) -0.003(3) -0.002(3) 0.016(3) N2 0.050(4) 0.057(5) 0.066(5) -0.020(4) -0.010(4) 0.031(4) N3 0.040(4) 0.048(4) 0.065(5) -0.016(3) -0.008(3) 0.024(3) N4 0.030(3) 0.032(3) 0.045(4) 0.002(3) 0.003(2) 0.016(3) C1 0.039(4) 0.045(4) 0.054(5) -0.010(4) -0.004(4) 0.020(4) C2 0.029(4) 0.084(7) 0.064(6) 0.006(5) -0.001(4) 0.030(4) C3 0.055(6) 0.076(7) 0.068(6) -0.011(5) -0.010(5) 0.048(5) C4 0.038(4) 0.038(4) 0.038(4) -0.002(3) -0.001(3) 0.015(3) C5 0.056(6) 0.066(6) 0.080(8) -0.037(6) -0.004(5) 0.023(5) C6 0.052(5) 0.063(6) 0.057(6) -0.032(5) -0.007(4) 0.026(5) C7 0.053(5) 0.058(5) 0.055(5) -0.023(4) -0.009(4) 0.027(4) C8 0.059(6) 0.051(5) 0.064(7) -0.020(5) -0.003(5) 0.018(5) C9 0.043(4) 0.055(5) 0.048(5) -0.026(4) -0.009(4) 0.022(4) C10 0.052(5) 0.054(5) 0.064(6) -0.020(4) -0.012(4) 0.024(4) C11 0.051(5) 0.056(5) 0.062(6) -0.028(5) -0.007(4) 0.014(4) C12 0.047(5) 0.059(6) 0.059(5) -0.023(4) -0.003(4) 0.026(4) C13 0.035(4) 0.030(4) 0.042(4) -0.001(3) 0.000(3) 0.018(3) C14 0.046(5) 0.068(6) 0.079(7) 0.000(5) -0.003(4) 0.040(5) C15 0.027(4) 0.056(5) 0.085(7) -0.001(5) -0.006(4) 0.021(4) C16 0.035(4) 0.050(5) 0.060(5) -0.005(4) -0.004(4) 0.023(4) F1 0.171(7) 0.171(7) 0.183(11) 0.000 0.000 0.086(3) F2 0.172(7) 0.117(6) 0.216(8) 0.003(6) 0.010(6) 0.092(5) B1 0.081(7) 0.081(7) 0.111(11) 0.000 0.000 0.041(3) O1 0.277(10) 0.277(10) 0.264(15) 0.000 0.000 0.139(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 I1 Cu1 2.6821(11) . ? I1 Cu1 2.6820(11) 5 ? I1 Cu1 2.6821(11) 3 ? I2 Cu1 2.6417(11) . ? I2 Cu2 2.6446(11) . ? I3 Cu2 2.6140(11) 5_565 ? I3 Cu2 2.6140(11) 3_665 ? I3 Cu2 2.6140(11) . ? Cu1 N4 2.049(6) 2 ? Cu1 S2 2.334(2) 4 ? Cu2 N1 2.030(7) 5_565 ? Cu2 S1 2.360(2) . ? S1 C4 1.752(8) . ? S1 C5 1.826(9) . ? S2 C13 1.745(8) . ? S2 C12 1.815(9) . ? S2 Cu1 2.334(2) 6_554 ? N1 C4 1.340(10) . ? N1 C1 1.355(9) . ? N1 Cu2 2.030(7) 3_665 ? N2 C3 1.330(11) . ? N2 C4 1.345(10) . ? N3 C14 1.341(11) . ? N3 C13 1.345(9) . ? N4 C13 1.341(9) . ? N4 C16 1.349(9) . ? N4 Cu1 2.049(6) 2_554 ? C1 C2 1.365(12) . ? C1 H1 0.9300 . ? C2 C3 1.419(14) . ? C2 H2 0.9300 . ? C3 H3 0.9300 . ? C5 C6 1.546(13) . ? C5 H5B 0.9700 . ? C5 H5A 0.9700 . ? C6 C7 1.345(13) . ? C6 C11 1.388(14) . ? C7 C8 1.376(13) . ? C7 H7 0.9300 . ? C8 C9 1.360(14) . ? C8 H8 0.9300 . ? C9 C10 1.409(13) . ? C9 C12 1.499(11) . ? C10 C11 1.371(13) . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C12 H12B 0.9700 . ? C12 H12A 0.9700 . ? C14 C15 1.384(13) . ? C14 H14 0.9300 . ? C15 C16 1.375(11) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? F1 B1 1.38(4) . ? F2 B1 1.303(12) . ? B1 F2 1.303(12) 3_655 ? B1 F2 1.303(12) 5_665 ? 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 88.83(4) . 5 ? Cu1 I1 Cu1 88.83(4) . 3 ? Cu1 I1 Cu1 88.83(4) 5 3 ? Cu1 I2 Cu2 132.46(3) . . ? Cu2 I3 Cu2 89.29(4) 5_565 3_665 ? Cu2 I3 Cu2 89.29(4) 5_565 . ? Cu2 I3 Cu2 89.29(4) 3_665 . ? N4 Cu1 S2 116.53(18) 2 4 ? N4 Cu1 I2 106.61(17) 2 . ? S2 Cu1 I2 106.65(6) 4 . ? N4 Cu1 I1 109.46(16) 2 . ? S2 Cu1 I1 104.07(6) 4 . ? I2 Cu1 I1 113.73(4) . . ? N1 Cu2 S1 112.68(19) 5_565 . ? N1 Cu2 I3 113.87(18) 5_565 . ? S1 Cu2 I3 106.01(6) . . ? N1 Cu2 I2 107.97(18) 5_565 . ? S1 Cu2 I2 106.27(6) . . ? I3 Cu2 I2 109.76(4) . . ? C4 S1 C5 99.0(4) . . ? C4 S1 Cu2 111.5(3) . . ? C5 S1 Cu2 106.9(4) . . ? C13 S2 C12 101.1(4) . . ? C13 S2 Cu1 106.9(3) . 6_554 ? C12 S2 Cu1 105.4(3) . 6_554 ? C4 N1 C1 115.2(7) . . ? C4 N1 Cu2 125.0(5) . 3_665 ? C1 N1 Cu2 119.8(5) . 3_665 ? C3 N2 C4 117.7(7) . . ? C14 N3 C13 114.9(7) . . ? C13 N4 C16 116.4(6) . . ? C13 N4 Cu1 123.7(5) . 2_554 ? C16 N4 Cu1 119.8(5) . 2_554 ? N1 C1 C2 123.3(8) . . ? N1 C1 H1 118.4 . . ? C2 C1 H1 118.4 . . ? C1 C2 C3 117.0(7) . . ? C1 C2 H2 121.5 . . ? C3 C2 H2 121.5 . . ? N2 C3 C2 120.5(8) . . ? N2 C3 H3 119.8 . . ? C2 C3 H3 119.8 . . ? N1 C4 N2 126.2(7) . . ? N1 C4 S1 115.6(6) . . ? N2 C4 S1 118.2(6) . . ? C6 C5 S1 107.2(6) . . ? C6 C5 H5B 110.3 . . ? S1 C5 H5B 110.3 . . ? C6 C5 H5A 110.3 . . ? S1 C5 H5A 110.3 . . ? H5B C5 H5A 108.5 . . ? C7 C6 C11 119.6(9) . . ? C7 C6 C5 119.7(10) . . ? C11 C6 C5 120.8(9) . . ? C6 C7 C8 121.5(10) . . ? C6 C7 H7 119.2 . . ? C8 C7 H7 119.2 . . ? C9 C8 C7 120.6(9) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? C8 C9 C10 118.2(8) . . ? C8 C9 C12 122.2(9) . . ? C10 C9 C12 119.5(9) . . ? C11 C10 C9 120.7(10) . . ? C11 C10 H10 119.7 . . ? C9 C10 H10 119.7 . . ? C10 C11 C6 119.5(10) . . ? C10 C11 H11 120.3 . . ? C6 C11 H11 120.3 . . ? C9 C12 S2 107.5(6) . . ? C9 C12 H12B 110.2 . . ? S2 C12 H12B 110.2 . . ? C9 C12 H12A 110.2 . . ? S2 C12 H12A 110.2 . . ? H12B C12 H12A 108.5 . . ? N4 C13 N3 126.5(6) . . ? N4 C13 S2 115.4(5) . . ? N3 C13 S2 118.1(5) . . ? N3 C14 C15 123.5(7) . . ? N3 C14 H14 118.3 . . ? C15 C14 H14 118.3 . . ? C16 C15 C14 116.7(7) . . ? C16 C15 H15 121.6 . . ? C14 C15 H15 121.6 . . ? N4 C16 C15 121.9(7) . . ? N4 C16 H16 119.1 . . ? C15 C16 H16 119.1 . . ? F2 B1 F2 113.4(13) . 3_655 ? F2 B1 F2 113.4(13) . 5_665 ? F2 B1 F2 113.4(13) 3_655 5_665 ? F2 B1 F1 105.1(15) . . ? F2 B1 F1 105.1(15) 3_655 . ? F2 B1 F1 105.1(15) 5_665 . ? 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 Cu2 I2 Cu1 N4 170.11(18) . . . 2 ? Cu2 I2 Cu1 S2 -64.74(8) . . . 4 ? Cu2 I2 Cu1 I1 49.38(7) . . . . ? Cu1 I1 Cu1 N4 43.18(19) 5 . . 2 ? Cu1 I1 Cu1 N4 132.03(18) 3 . . 2 ? Cu1 I1 Cu1 S2 -82.06(5) 5 . . 4 ? Cu1 I1 Cu1 S2 6.80(6) 3 . . 4 ? Cu1 I1 Cu1 I2 162.29(4) 5 . . . ? Cu1 I1 Cu1 I2 -108.85(5) 3 . . . ? Cu2 I3 Cu2 N1 -41.5(2) 5_565 . . 5_565 ? Cu2 I3 Cu2 N1 -130.8(2) 3_665 . . 5_565 ? Cu2 I3 Cu2 S1 82.99(5) 5_565 . . . ? Cu2 I3 Cu2 S1 -6.31(6) 3_665 . . . ? Cu2 I3 Cu2 I2 -162.63(4) 5_565 . . . ? Cu2 I3 Cu2 I2 108.07(5) 3_665 . . . ? Cu1 I2 Cu2 N1 -18.4(2) . . . 5_565 ? Cu1 I2 Cu2 S1 -139.49(7) . . . . ? Cu1 I2 Cu2 I3 106.29(6) . . . . ? N1 Cu2 S1 C4 -170.8(3) 5_565 . . . ? I3 Cu2 S1 C4 64.0(3) . . . . ? I2 Cu2 S1 C4 -52.7(3) . . . . ? N1 Cu2 S1 C5 -63.6(4) 5_565 . . . ? I3 Cu2 S1 C5 171.2(4) . . . . ? I2 Cu2 S1 C5 54.4(4) . . . . ? C4 N1 C1 C2 -3.6(13) . . . . ? Cu2 N1 C1 C2 178.9(7) 3_665 . . . ? N1 C1 C2 C3 0.2(14) . . . . ? C4 N2 C3 C2 -3.8(14) . . . . ? C1 C2 C3 N2 3.7(14) . . . . ? C1 N1 C4 N2 3.6(12) . . . . ? Cu2 N1 C4 N2 -179.1(6) 3_665 . . . ? C1 N1 C4 S1 -174.4(6) . . . . ? Cu2 N1 C4 S1 2.9(9) 3_665 . . . ? C3 N2 C4 N1 0.1(14) . . . . ? C3 N2 C4 S1 178.0(7) . . . . ? C5 S1 C4 N1 178.6(7) . . . . ? Cu2 S1 C4 N1 -69.1(6) . . . . ? C5 S1 C4 N2 0.5(8) . . . . ? Cu2 S1 C4 N2 112.8(6) . . . . ? C4 S1 C5 C6 179.1(7) . . . . ? Cu2 S1 C5 C6 63.3(8) . . . . ? S1 C5 C6 C7 -115.0(9) . . . . ? S1 C5 C6 C11 66.7(11) . . . . ? C11 C6 C7 C8 1.1(13) . . . . ? C5 C6 C7 C8 -177.2(8) . . . . ? C6 C7 C8 C9 -1.2(13) . . . . ? C7 C8 C9 C10 0.9(13) . . . . ? C7 C8 C9 C12 178.2(8) . . . . ? C8 C9 C10 C11 -0.4(13) . . . . ? C12 C9 C10 C11 -177.8(8) . . . . ? C9 C10 C11 C6 0.3(14) . . . . ? C7 C6 C11 C10 -0.6(14) . . . . ? C5 C6 C11 C10 177.7(8) . . . . ? C8 C9 C12 S2 -68.5(10) . . . . ? C10 C9 C12 S2 108.8(8) . . . . ? C13 S2 C12 C9 -178.3(7) . . . . ? Cu1 S2 C12 C9 -67.2(7) 6_554 . . . ? C16 N4 C13 N3 -2.4(11) . . . . ? Cu1 N4 C13 N3 174.0(6) 2_554 . . . ? C16 N4 C13 S2 177.3(6) . . . . ? Cu1 N4 C13 S2 -6.3(8) 2_554 . . . ? C14 N3 C13 N4 1.0(12) . . . . ? C14 N3 C13 S2 -178.6(7) . . . . ? C12 S2 C13 N4 -171.9(6) . . . . ? Cu1 S2 C13 N4 78.1(6) 6_554 . . . ? C12 S2 C13 N3 7.8(7) . . . . ? Cu1 S2 C13 N3 -102.2(6) 6_554 . . . ? C13 N3 C14 C15 0.9(14) . . . . ? N3 C14 C15 C16 -1.3(16) . . . . ? C13 N4 C16 C15 1.8(12) . . . . ? Cu1 N4 C16 C15 -174.7(7) 2_554 . . . ? C14 C15 C16 N4 -0.1(15) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.283 _refine_diff_density_min -0.805 _refine_diff_density_rms 0.206