Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data__afc5r.xtl_Cu_radiation _database_code_CSD 183155 #============================================================================== _audit_creation_date '2002-02-19' _audit_creation_method 'by teXsan for Windows v1.06' _audit_update_record ; ? ; #============================================================================== # SUBMISSION DETAILS _journal_coden_Cambridge 182 loop_ _publ_author_name 'Burford, Neil' 'Cameron, T. Stanley' 'Eelman, Melanie D.' _publ_contact_author_name 'Prof Neil Burford' _publ_contact_author_address ; Neil Burford Department of Chemistry Dalhousie University Halifax Nova Scotia B3H 4J3 Canada ; _publ_contact_author_phone ' 902-494-3190 ' _publ_contact_author_fax ' 902-494-1310' _publ_contact_author_email ' neil.burford@dal.ca' _publ_requested_journal ' Chemical Communications' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_section_title ; Comprehensive characterisation of bismuth thiosalicylate complexes: models for bismuth subsalicylate ; #============================================================================== _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1997-1999). teXsan for Windows. Single Crystal Structure Analysis Software. Version 1.06. MSC, 9009 New Trails Drive, The Woodlands, TX 77381, USA. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; #============================================================================== #============================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows version 1.06 (MSC, 1997-1999)' _computing_structure_solution ? _computing_structure_refinement 'teXsan for Windows version 1.06 (MSC, 1997-1999)' _computing_publication_material 'teXsan for Windows version 1.06 (MSC, 1997-1999)' #------------------------------------------------------------------------------ _cell_length_a 12.683(5) _cell_length_b 14.118(4) _cell_length_c 8.123(2) _cell_angle_alpha 105.19(2) _cell_angle_beta 105.29(2) _cell_angle_gamma 104.22(3) _cell_volume 1274.2(9) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 28.2 _cell_measurement_theta_max 32.3 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'needleplate' _exptl_crystal_colour 'yellowtransparent' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.852 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 710.59 _chemical_formula_analytical ? _chemical_formula_sum 'C24 H21 Bi O6 S3 ' _chemical_formula_moiety 'C24 H21 Bi O6 S3 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 688.00 _exptl_absorpt_coefficient_mu 16.257 _exptl_absorpt_correction_type ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.502 _exptl_special_details ; The scan width was (1.47+0.35tan\q)\% with an \w scan speed of 4\% per minute (up to 7 scans to achieve I/\s(I) > 15). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #============================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 1 _diffrn_standards_decay_% -7.53 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 4353 _reflns_number_total 4125 _reflns_number_gt 2642 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.00000 _diffrn_reflns_av_sigmaI/netI 0.068 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 3.84 _diffrn_reflns_theta_max 63.62 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.08395 _diffrn_orient_matrix_UB_12 0.00670 _diffrn_orient_matrix_UB_13 0.03934 _diffrn_orient_matrix_UB_21 0.02223 _diffrn_orient_matrix_UB_22 0.07770 _diffrn_orient_matrix_UB_23 0.04376 _diffrn_orient_matrix_UB_31 -0.00103 _diffrn_orient_matrix_UB_32 0.00040 _diffrn_orient_matrix_UB_33 0.12286 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 48 0.017 0.009 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 42 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 12 0.047 0.032 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; S 0 6 0.319 0.557 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Bi 0 2 -4.776 8.930 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Bi(1) 0.15091(4) 0.14930(3) 0.22159(7) 0.0496(1) 1.000 . Uani d ? S(1) 0.1653(3) 0.3445(2) 0.3280(4) 0.0511(9) 1.000 . Uani d ? S(2) -0.0289(2) 0.1049(2) -0.0648(4) 0.0521(9) 1.000 . Uani d ? S(3) 0.2859(3) 0.1914(2) 0.0395(4) 0.0551(9) 1.000 . Uani d ? O(1) 0.4068(7) 0.3894(6) 0.843(1) 0.056(3) 1.000 . Uani d ? O(2) 0.3135(8) 0.2517(7) 0.583(1) 0.082(3) 1.000 . Uani d ? O(3) -0.2074(8) 0.0790(8) 0.328(1) 0.084(4) 1.000 . Uani d ? O(4) -0.0428(8) 0.0875(8) 0.305(1) 0.080(4) 1.000 . Uani d ? O(5) 0.5114(7) 0.0465(6) 0.260(2) 0.078(3) 1.000 . Uani d ? O(6) 0.3378(8) 0.0446(6) 0.255(1) 0.068(3) 1.000 . Uani d ? C(1) 0.138(1) 0.3639(8) 0.533(2) 0.054(4) 1.000 . Uani d ? C(2) 0.206(1) 0.3557(8) 0.687(2) 0.046(3) 1.000 . Uani d ? C(3) 0.177(1) 0.3796(9) 0.848(2) 0.060(4) 1.000 . Uani d ? C(4) 0.088(1) 0.4136(9) 0.854(2) 0.065(5) 1.000 . Uani d ? C(5) 0.021(1) 0.4224(9) 0.696(2) 0.076(5) 1.000 . Uani d ? C(6) 0.042(1) 0.3954(9) 0.543(2) 0.060(4) 1.000 . Uani d ? C(7) 0.311(1) 0.325(1) 0.693(2) 0.057(4) 1.000 . Uani d ? C(8) 0.507(1) 0.358(1) 0.858(2) 0.082(6) 1.000 . Uani d ? C(9) -0.1106(9) 0.1780(8) 0.013(2) 0.049(3) 1.000 . Uani d ? C(10) -0.155(1) 0.175(1) 0.159(2) 0.064(4) 1.000 . Uani d ? C(11) -0.221(1) 0.236(1) 0.202(2) 0.076(5) 1.000 . Uani d ? C(12) -0.244(1) 0.300(1) 0.111(3) 0.092(6) 1.000 . Uani d ? C(13) -0.210(1) 0.3041(9) -0.030(2) 0.069(4) 1.000 . Uani d ? C(14) -0.140(1) 0.2446(9) -0.078(2) 0.072(4) 1.000 . Uani d ? C(15) -0.129(1) 0.109(1) 0.269(2) 0.057(4) 1.000 . Uani d ? C(16) -0.188(2) 0.015(1) 0.431(2) 0.112(7) 1.000 . Uani d ? C(17) 0.4167(9) 0.2561(8) 0.224(2) 0.045(3) 1.000 . Uani d ? C(18) 0.480(1) 0.2023(8) 0.314(2) 0.054(4) 1.000 . Uani d ? C(19) 0.591(1) 0.2621(9) 0.451(2) 0.062(4) 1.000 . Uani d ? C(20) 0.637(1) 0.368(1) 0.497(2) 0.069(4) 1.000 . Uani d ? C(21) 0.574(1) 0.4209(9) 0.412(2) 0.060(4) 1.000 . Uani d ? C(22) 0.465(1) 0.3649(9) 0.278(2) 0.065(4) 1.000 . Uani d ? C(23) 0.432(1) 0.0875(9) 0.277(2) 0.063(4) 1.000 . Uani d ? C(24) 0.477(1) -0.064(1) 0.220(3) 0.107(7) 1.000 . Uani d ? H(1) 0.2241 0.3728 0.9522 0.077 1.000 . Uiso c ? H(2) 0.0733 0.4299 0.9661 0.080 1.000 . Uiso c ? H(3) -0.0418 0.4478 0.7106 0.090 1.000 . Uiso c ? H(4) -0.0116 0.3965 0.4378 0.080 1.000 . Uiso c ? H(5) 0.5315 0.3490 0.9747 0.102 1.000 . Uiso c ? H(6) 0.4887 0.2940 0.7651 0.102 1.000 . Uiso c ? H(7) 0.5677 0.4102 0.8539 0.102 1.000 . Uiso c ? H(8) -0.2493 0.2285 0.2997 0.090 1.000 . Uiso c ? H(9) -0.2883 0.3408 0.1538 0.120 1.000 . Uiso c ? H(10) -0.2335 0.3460 -0.0883 0.104 1.000 . Uiso c ? H(11) -0.1120 0.2523 -0.1709 0.097 1.000 . Uiso c ? H(12) -0.1960 0.0466 0.5592 0.135 1.000 . Uiso c ? H(13) -0.2403 -0.0541 0.3896 0.135 1.000 . Uiso c ? H(14) -0.1097 0.0134 0.4720 0.135 1.000 . Uiso c ? H(15) 0.6316 0.2262 0.5050 0.080 1.000 . Uiso c ? H(16) 0.7133 0.4036 0.5792 0.087 1.000 . Uiso c ? H(17) 0.6024 0.4925 0.4412 0.075 1.000 . Uiso c ? H(18) 0.4254 0.3989 0.2168 0.085 1.000 . Uiso c ? H(19) 0.4686 -0.0813 0.3157 0.140 1.000 . Uiso c ? H(20) 0.4022 -0.0965 0.1155 0.140 1.000 . Uiso c ? H(21) 0.5313 -0.0898 0.1750 0.140 1.000 . Uiso c ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Bi(1) 0.0394(2) 0.0409(2) 0.0607(3) 0.0146(2) 0.0085(2) 0.0139(2) S(1) 0.058(2) 0.035(1) 0.056(2) 0.017(1) 0.015(2) 0.014(1) S(2) 0.037(2) 0.038(2) 0.061(2) 0.012(1) -0.001(1) 0.005(1) S(3) 0.040(2) 0.063(2) 0.056(2) 0.015(1) 0.012(2) 0.019(2) O(1) 0.056(6) 0.047(5) 0.058(5) 0.021(4) 0.015(5) 0.012(4) O(2) 0.075(7) 0.082(6) 0.059(6) 0.049(5) -0.008(5) -0.013(5) O(3) 0.067(7) 0.14(1) 0.080(7) 0.047(6) 0.044(6) 0.067(7) O(4) 0.058(6) 0.124(8) 0.099(8) 0.053(6) 0.038(6) 0.073(7) O(5) 0.041(5) 0.049(5) 0.129(9) 0.012(4) 0.020(6) 0.021(5) O(6) 0.047(6) 0.058(5) 0.094(7) 0.005(4) 0.029(5) 0.024(5) C(1) 0.055(8) 0.026(6) 0.067(8) 0.010(5) 0.016(7) 0.006(5) C(2) 0.039(7) 0.045(6) 0.048(7) 0.017(5) 0.002(6) 0.017(5) C(3) 0.056(8) 0.061(8) 0.065(9) 0.028(6) 0.013(7) 0.025(6) C(4) 0.066(9) 0.056(8) 0.08(1) 0.022(7) 0.038(8) 0.022(7) C(5) 0.043(8) 0.050(8) 0.13(1) 0.016(6) 0.020(9) 0.024(8) C(6) 0.050(8) 0.054(7) 0.076(9) 0.028(6) 0.015(7) 0.020(7) C(7) 0.047(8) 0.059(8) 0.08(1) 0.026(6) 0.024(7) 0.035(7) C(8) 0.09(1) 0.09(1) 0.08(1) 0.053(9) 0.031(9) 0.029(9) C(9) 0.036(6) 0.039(6) 0.050(7) 0.013(5) -0.003(6) 0.001(5) C(10) 0.024(6) 0.062(8) 0.07(1) 0.018(5) -0.005(6) -0.007(7) C(11) 0.07(1) 0.09(1) 0.07(1) 0.037(8) 0.016(8) 0.018(8) C(12) 0.06(1) 0.07(1) 0.12(2) 0.029(8) 0.01(1) -0.00(1) C(13) 0.057(9) 0.043(7) 0.08(1) 0.021(6) -0.010(8) 0.018(7) C(14) 0.056(9) 0.043(7) 0.09(1) 0.017(6) 0.002(8) 0.014(7) C(15) 0.046(8) 0.060(8) 0.056(9) 0.013(6) 0.020(7) 0.007(6) C(16) 0.09(1) 0.13(2) 0.09(1) -0.01(1) 0.03(1) 0.05(1) C(17) 0.029(6) 0.041(6) 0.053(7) -0.004(5) 0.016(6) 0.010(5) C(18) 0.043(7) 0.046(7) 0.08(1) 0.021(5) 0.024(7) 0.031(6) C(19) 0.044(7) 0.060(8) 0.071(9) 0.019(6) 0.011(7) 0.015(6) C(20) 0.041(8) 0.060(8) 0.09(1) 0.003(6) 0.021(8) 0.011(7) C(21) 0.054(8) 0.042(7) 0.070(9) 0.003(6) 0.026(7) 0.008(6) C(22) 0.08(1) 0.056(8) 0.065(9) 0.029(7) 0.021(8) 0.027(6) C(23) 0.053(9) 0.046(7) 0.08(1) 0.013(6) 0.005(8) 0.023(7) C(24) 0.08(1) 0.064(9) 0.18(2) 0.043(8) 0.04(1) 0.03(1) #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2642 _refine_ls_number_parameters 307 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0684 _refine_ls_R_factor_gt 0.0680 _refine_ls_wR_factor_all 0.0740 _refine_ls_wR_factor_ref 0.0740 _refine_ls_goodness_of_fit_all 3.446 _refine_ls_goodness_of_fit_ref 3.450 _refine_ls_shift/su_max 0.0400 _refine_ls_shift/su_mean 0.0038 _refine_diff_density_min -1.93 _refine_diff_density_max 2.58 #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Bi(1) S(1) 2.606(5) . . ? Bi(1) S(2) 2.597(5) . . ? Bi(1) S(2) 3.277(5) . . ? Bi(1) S(3) 2.602(6) . . ? Bi(1) O(2) 2.84(1) . . ? Bi(1) O(4) 2.72(2) . . ? Bi(1) O(6) 3.08(2) . . ? S(1) C(1) 1.75(3) . . ? S(2) C(9) 1.75(2) . . ? S(3) C(17) 1.75(2) . . ? O(1) C(7) 1.37(2) . . ? O(1) C(8) 1.43(3) . . ? O(2) C(7) 1.19(3) . . ? O(3) C(15) 1.25(3) . . ? O(3) C(16) 1.40(4) . . ? O(4) C(15) 1.19(3) . . ? O(5) C(23) 1.30(3) . . ? O(5) C(24) 1.44(3) . . ? O(6) C(23) 1.14(3) . . ? C(1) C(2) 1.37(3) . . ? C(1) C(6) 1.41(3) . . ? C(2) C(3) 1.42(3) . . ? C(2) C(7) 1.49(3) . . ? C(3) C(4) 1.34(3) . . ? C(3) H(1) 0.94 . . no C(4) C(5) 1.40(4) . . ? C(4) H(2) 0.96 . . no C(5) C(6) 1.32(4) . . ? C(5) H(3) 0.97 . . no C(6) H(4) 0.95 . . no C(8) H(5) 0.97 . . no C(8) H(6) 0.94 . . no C(8) H(7) 0.95 . . no C(9) C(10) 1.45(3) . . ? C(9) C(14) 1.40(3) . . ? C(10) C(11) 1.38(3) . . ? C(10) C(15) 1.49(4) . . ? C(11) C(12) 1.35(4) . . ? C(11) H(8) 0.97 . . no C(12) C(13) 1.34(4) . . ? C(12) H(9) 0.97 . . no C(13) C(14) 1.42(3) . . ? C(13) H(10) 0.91 . . no C(14) H(11) 0.94 . . no C(16) H(12) 1.06 . . no C(16) H(13) 0.95 . . no C(16) H(14) 0.98 . . no C(17) C(18) 1.43(3) . . ? C(17) C(22) 1.40(3) . . ? C(18) C(19) 1.42(3) . . ? C(18) C(23) 1.50(3) . . ? C(19) C(20) 1.36(3) . . ? C(19) H(15) 0.92 . . no C(20) C(21) 1.40(3) . . ? C(20) H(16) 0.94 . . no C(21) C(22) 1.39(3) . . ? C(21) H(17) 0.93 . . no C(22) H(18) 0.92 . . no C(24) H(19) 0.90 . . no C(24) H(20) 0.99 . . no C(24) H(21) 0.96 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Bi(1) S(2) 91.1(2) . . . ? S(1) Bi(1) S(2) 158.0(2) . . . ? S(1) Bi(1) S(3) 89.2(2) . . . ? S(1) Bi(1) O(2) 71.3(4) . . . ? S(1) Bi(1) O(4) 92.7(4) . . . ? S(1) Bi(1) O(6) 131.9(3) . . . ? S(2) Bi(1) S(2) 73.8(2) . . . ? S(2) Bi(1) S(3) 89.7(2) . . . ? S(2) Bi(1) O(2) 159.6(3) . . . ? S(2) Bi(1) O(4) 71.9(4) . . . ? S(2) Bi(1) O(6) 127.1(3) . . . ? S(2) Bi(1) S(3) 106.2(2) 2 2 2 ? S(2) Bi(1) O(2) 119.7(4) 2 2 2 ? S(2) Bi(1) O(4) 67.8(4) 2 2 2 ? S(2) Bi(1) O(6) 69.8(3) 2 2 2 ? S(3) Bi(1) O(2) 100.0(4) . . . ? S(3) Bi(1) O(4) 161.5(4) . . . ? S(3) Bi(1) O(6) 66.1(3) . . . ? O(2) Bi(1) O(4) 98.0(6) . . . ? O(2) Bi(1) O(6) 73.3(4) . . . ? O(4) Bi(1) O(6) 123.8(5) . . . ? Bi(1) S(1) C(1) 103.8(7) . . . ? Bi(1) S(2) Bi(1) 106.2(2) . . . ? Bi(1) S(2) C(9) 104.6(7) . . . ? Bi(1) S(2) C(9) 116.7(7) 2 2 2 ? Bi(1) S(3) C(17) 97.9(7) . . . ? C(7) O(1) C(8) 114(2) . . . ? Bi(1) O(2) C(7) 125(2) . . . ? C(15) O(3) C(16) 115(3) . . . ? Bi(1) O(4) C(15) 130(2) . . . ? C(23) O(5) C(24) 115(2) . . . ? Bi(1) O(6) C(23) 123(2) . . . ? S(1) C(1) C(2) 125(2) . . . ? S(1) C(1) C(6) 118(2) . . . ? C(2) C(1) C(6) 117(2) . . . ? C(1) C(2) C(3) 120(2) . . . ? C(1) C(2) C(7) 122(2) . . . ? C(3) C(2) C(7) 119(2) . . . ? C(2) C(3) C(4) 122(2) . . . ? C(2) C(3) H(1) 118.6 . . . no C(4) C(3) H(1) 119.8 . . . no C(3) C(4) C(5) 118(3) . . . ? C(3) C(4) H(2) 118.6 . . . no C(5) C(4) H(2) 123.2 . . . no C(4) C(5) C(6) 121(2) . . . ? C(4) C(5) H(3) 113.9 . . . no C(6) C(5) H(3) 125.0 . . . no C(1) C(6) C(5) 123(3) . . . ? C(1) C(6) H(4) 120.6 . . . no C(5) C(6) H(4) 116.9 . . . no O(1) C(7) O(2) 122(2) . . . ? O(1) C(7) C(2) 113(2) . . . ? O(2) C(7) C(2) 125(2) . . . ? O(1) C(8) H(5) 108.2 . . . no O(1) C(8) H(6) 110.8 . . . no O(1) C(8) H(7) 109.6 . . . no H(5) C(8) H(6) 109.1 . . . no H(5) C(8) H(7) 108.3 . . . no H(6) C(8) H(7) 110.8 . . . no S(2) C(9) C(10) 127(2) . . . ? S(2) C(9) C(14) 118(2) . . . ? C(10) C(9) C(14) 115(2) . . . ? C(9) C(10) C(11) 121(3) . . . ? C(9) C(10) C(15) 121(2) . . . ? C(11) C(10) C(15) 118(3) . . . ? C(10) C(11) C(12) 121(3) . . . ? C(10) C(11) H(8) 116.1 . . . no C(12) C(11) H(8) 123.2 . . . no C(11) C(12) C(13) 122(3) . . . ? C(11) C(12) H(9) 114.8 . . . no C(13) C(12) H(9) 122.7 . . . no C(12) C(13) C(14) 119(3) . . . ? C(12) C(13) H(10) 116.5 . . . no C(14) C(13) H(10) 124.8 . . . no C(9) C(14) C(13) 122(3) . . . ? C(9) C(14) H(11) 119.9 . . . no C(13) C(14) H(11) 118.1 . . . no O(3) C(15) O(4) 121(3) . . . ? O(3) C(15) C(10) 112(2) . . . ? O(4) C(15) C(10) 126(3) . . . ? O(3) C(16) H(12) 109.7 . . . no O(3) C(16) H(13) 119.7 . . . no O(3) C(16) H(14) 116.3 . . . no H(12) C(16) H(13) 101.2 . . . no H(12) C(16) H(14) 99.3 . . . no H(13) C(16) H(14) 107.8 . . . no S(3) C(17) C(18) 123(2) . . . ? S(3) C(17) C(22) 118(2) . . . ? C(18) C(17) C(22) 119(2) . . . ? C(17) C(18) C(19) 118(2) . . . ? C(17) C(18) C(23) 123(2) . . . ? C(19) C(18) C(23) 119(2) . . . ? C(18) C(19) C(20) 122(2) . . . ? C(18) C(19) H(15) 117.0 . . . no C(20) C(19) H(15) 120.8 . . . no C(19) C(20) C(21) 120(2) . . . ? C(19) C(20) H(16) 119.8 . . . no C(21) C(20) H(16) 119.9 . . . no C(20) C(21) C(22) 119(2) . . . ? C(20) C(21) H(17) 121.9 . . . no C(22) C(21) H(17) 118.9 . . . no C(17) C(22) C(21) 122(2) . . . ? C(17) C(22) H(18) 118.4 . . . no C(21) C(22) H(18) 119.4 . . . no O(5) C(23) O(6) 127(2) . . . ? O(5) C(23) C(18) 109(2) . . . ? O(6) C(23) C(18) 124(2) . . . ? O(5) C(24) H(19) 111.8 . . . no O(5) C(24) H(20) 107.3 . . . no O(5) C(24) H(21) 108.7 . . . no H(19) C(24) H(20) 110.4 . . . no H(19) C(24) H(21) 113.1 . . . no H(20) C(24) H(21) 105.1 . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S(1) H(17) 2.9980 . 2_666 no S(2) H(12) 2.9842 . 1_554 no S(3) H(1) 3.0531 . 1_554 no O(1) H(18) 2.9483 . 1_556 no O(1) O(1) 3.30(3) . 2_667 no O(1) C(8) 3.46(3) . 2_667 no O(1) C(22) 3.54(3) . 1_556 no O(2) H(13) 2.8023 . 2_556 no O(3) O(5) 3.36(2) . 1_455 no O(6) H(12) 2.9114 . 2_556 no C(4) H(11) 2.8863 . 1_556 no C(4) C(14) 3.54(4) . 1_556 no C(5) H(4) 3.0458 . 2_566 no C(6) H(4) 3.0266 . 2_566 no C(6) C(6) 3.55(4) . 2_566 no C(8) C(22) 3.56(4) . 1_556 no C(11) C(19) 3.54(4) . 1_455 no C(19) H(8) 2.7096 . 1_655 no C(21) C(21) 3.51(5) . 2_666 no C(22) H(5) 2.7778 . 1_554 no H(5) H(9) 2.4127 . 1_656 no H(8) H(15) 2.5291 . 1_455 no #------------------------------------------------------------------------------ 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Bi(1) S(1) C(1) C(2) . . . . 63(2) no Bi(1) S(1) C(1) C(6) . . . . -120(2) no Bi(1) S(2) Bi(1) S(1) . . . . -48.1(6) no Bi(1) S(2) Bi(1) S(2) . . . . 0.0000 no Bi(1) S(2) Bi(1) S(3) . . . . 84.8(2) no Bi(1) S(2) Bi(1) O(2) . . . . -163.3(4) no Bi(1) S(2) Bi(1) O(4) . . . . -76.7(4) no Bi(1) S(2) Bi(1) O(6) . . . . 140.9(4) no Bi(1) S(2) C(9) C(10) . . . . -57(2) no Bi(1) S(2) C(9) C(14) . . . . 125(2) no Bi(1) S(2) Bi(1) S(1) . . . . 163.8(2) no Bi(1) S(2) Bi(1) S(2) . . . . 0.0000 no Bi(1) S(2) Bi(1) S(3) . . . . -107.0(2) no Bi(1) S(2) Bi(1) O(2) . . . . 134(1) no Bi(1) S(2) Bi(1) O(4) . . . . 71.4(4) no Bi(1) S(2) Bi(1) O(6) . . . . -47.8(4) no Bi(1) S(2) C(9) C(10) . . . . -60(2) no Bi(1) S(2) C(9) C(14) . . . . 118(2) no Bi(1) S(3) C(17) C(18) . . . . 78(2) no Bi(1) S(3) C(17) C(22) . . . . -107(2) no Bi(1) O(2) C(7) O(1) . . . . -160(2) no Bi(1) O(2) C(7) C(2) . . . . 21(4) no Bi(1) O(4) C(15) O(3) . . . . -175(2) no Bi(1) O(4) C(15) C(10) . . . . 3(4) no Bi(1) O(6) C(23) O(5) . . . . -167(2) no Bi(1) O(6) C(23) C(18) . . . . 8(4) no S(1) Bi(1) S(2) C(9) . . . . -39.8(8) no S(1) Bi(1) S(2) C(9) . . . . 164.2(9) no S(1) Bi(1) S(3) C(17) . . . . 74.5(7) no S(1) Bi(1) O(2) C(7) . . . . 29(2) no S(1) Bi(1) O(4) C(15) . . . . 48(2) no S(1) Bi(1) O(6) C(23) . . . . -22(2) no S(1) C(1) C(2) C(3) . . . . 176(2) no S(1) C(1) C(2) C(7) . . . . -2(3) no S(1) C(1) C(6) C(5) . . . . -173(2) no S(2) Bi(1) S(1) C(1) . . . . 115.6(8) no S(2) Bi(1) S(2) Bi(1) . . . . 0.0000 no S(2) Bi(1) S(2) C(9) . . . . 116.1(9) no S(2) Bi(1) S(3) C(17) . . . . 165.6(7) no S(2) Bi(1) O(2) C(7) . . . . -2(3) no S(2) Bi(1) O(4) C(15) . . . . -43(2) no S(2) Bi(1) O(6) C(23) . . . . 113(2) no S(2) Bi(1) S(1) C(1) . . . . -70(1) no S(2) Bi(1) S(2) Bi(1) . . . . 0.0000 no S(2) Bi(1) S(2) C(9) . . . . -124.0(8) no S(2) Bi(1) S(3) C(17) . . . . 121.4(7) no S(2) Bi(1) O(2) C(7) . . . . 130(2) no S(2) Bi(1) O(4) C(15) . . . . 122(3) no S(2) Bi(1) O(6) C(23) . . . . -163(2) no S(2) C(9) C(10) C(11) . . . . -179(2) no S(2) C(9) C(10) C(15) . . . . 4(3) no S(2) C(9) C(14) C(13) . . . . 178(2) no S(3) Bi(1) S(1) C(1) . . . . -154.7(8) no S(3) Bi(1) S(2) C(9) . . . . -129.0(8) no S(3) Bi(1) S(2) C(9) . . . . 31.3(9) no S(3) Bi(1) O(2) C(7) . . . . 115(2) no S(3) Bi(1) O(4) C(15) . . . . -48(3) no S(3) Bi(1) O(6) C(23) . . . . 43(2) no S(3) C(17) C(18) C(19) . . . . 174(2) no S(3) C(17) C(18) C(23) . . . . -9(3) no S(3) C(17) C(22) C(21) . . . . -174(2) no O(1) C(7) C(2) C(1) . . . . 132(2) no O(1) C(7) C(2) C(3) . . . . -47(3) no O(2) Bi(1) S(1) C(1) . . . . -53.9(9) no O(2) Bi(1) S(2) C(9) . . . . -10(2) no O(2) Bi(1) S(2) C(9) . . . . -81(1) no O(2) Bi(1) S(3) C(17) . . . . 3.7(8) no O(2) Bi(1) O(4) C(15) . . . . 119(2) no O(2) Bi(1) O(6) C(23) . . . . -66(2) no O(2) C(7) O(1) C(8) . . . . -3(4) no O(2) C(7) C(2) C(1) . . . . -49(4) no O(2) C(7) C(2) C(3) . . . . 132(3) no O(3) C(15) C(10) C(9) . . . . -151(2) no O(3) C(15) C(10) C(11) . . . . 31(3) no O(4) Bi(1) S(1) C(1) . . . . 43.7(9) no O(4) Bi(1) S(2) C(9) . . . . 52.6(9) no O(4) Bi(1) S(2) C(9) . . . . -167(1) no O(4) Bi(1) S(3) C(17) . . . . 170(1) no O(4) Bi(1) O(2) C(7) . . . . -61(2) no O(4) Bi(1) O(6) C(23) . . . . -155(2) no O(4) C(15) O(3) C(16) . . . . -3(4) no O(4) C(15) C(10) C(9) . . . . 31(4) no O(4) C(15) C(10) C(11) . . . . -147(3) no O(5) C(23) C(18) C(17) . . . . 135(3) no O(5) C(23) C(18) C(19) . . . . -48(3) no O(6) Bi(1) S(1) C(1) . . . . -98.6(9) no O(6) Bi(1) S(2) C(9) . . . . 171.8(8) no O(6) Bi(1) S(2) C(9) . . . . -24.9(9) no O(6) Bi(1) S(3) C(17) . . . . -62.9(8) no O(6) Bi(1) O(2) C(7) . . . . 176(2) no O(6) Bi(1) O(4) C(15) . . . . -166(2) no O(6) C(23) O(5) C(24) . . . . -3(5) no O(6) C(23) C(18) C(17) . . . . -40(4) no O(6) C(23) C(18) C(19) . . . . 137(3) no C(1) C(2) C(3) C(4) . . . . -2(4) no C(1) C(6) C(5) C(4) . . . . -5(4) no C(2) C(1) C(6) C(5) . . . . 4(4) no C(2) C(3) C(4) C(5) . . . . 2(4) no C(2) C(7) O(1) C(8) . . . . 176(2) no C(3) C(2) C(1) C(6) . . . . -1(3) no C(3) C(4) C(5) C(6) . . . . 2(4) no C(4) C(3) C(2) C(7) . . . . 176(2) no C(6) C(1) C(2) C(7) . . . . -179(2) no C(9) C(10) C(11) C(12) . . . . -1(4) no C(9) C(14) C(13) C(12) . . . . 3(4) no C(10) C(9) C(14) C(13) . . . . -0(3) no C(10) C(11) C(12) C(13) . . . . 4(5) no C(10) C(15) O(3) C(16) . . . . 179(2) no C(11) C(10) C(9) C(14) . . . . -1(3) no C(11) C(12) C(13) C(14) . . . . -5(4) no C(12) C(11) C(10) C(15) . . . . 177(2) no C(14) C(9) C(10) C(15) . . . . -179(2) no C(17) C(18) C(19) C(20) . . . . 0(4) no C(17) C(22) C(21) C(20) . . . . -0(4) no C(18) C(17) C(22) C(21) . . . . 2(4) no C(18) C(19) C(20) C(21) . . . . 1(4) no C(18) C(23) O(5) C(24) . . . . -179(2) no C(19) C(18) C(17) C(22) . . . . -2(3) no C(19) C(20) C(21) C(22) . . . . -1(4) no C(20) C(19) C(18) C(23) . . . . -177(2) no C(22) C(17) C(18) C(23) . . . . 175(2) no #------------------------------------------------------------------------------ #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================