Supplementary Material (ESI) for Journal of Materials Chemistry This journal is © The Royal Society of Chemistry 2001 data_General _journal_coden_Cambridge 1145 #============================================================================== _audit_creation_date '19100-02-21' _audit_creation_method 'by teXsan for Windows v1.0' _audit_update_record ; ? ; #============================================================================== # SUBMISSION DETAILS _publ_requested_journal ' Journal of Materials Chemistry ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_contact_author_name ' Dr. Toshio Naito' _publ_contact_author_address ; Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo, Hokkaido, Japan 060-0810 ; _publ_contact_letter ; This is the CIF file for the paper for Journal of Materials Chemistry ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' intl +81 (0)11 7063534 ' _publ_contact_author_fax ' intl +81 (0)11 7064924 ' _publ_contact_author_email ' tnaito@sci.hokudai.ac.jp ' #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; B-(ET)3(MnCl4)(1,1,2-C2H3Cl3) (ET = bis(ethylenedithio)tetrathiafulvalene): A Pressure-sensitive New Molecular Conductor with Localized Spins ; loop_ _publ_author_name #_publ_author_footnote #_publ_author_address 'T. Naito' 'T. Inabe' 'K. Takeda' 'K. Awaga' 'T. Akutagawa' 'T. Hasegawa' 'T. Nakamura' 'T. Kakiuchi' 'H. Sawa' 'T. Yamamoto' 'H. Tajima' #============================================================================== # TEXT _publ_section_references ; Molecular Structure Corporation. (1997-1998). teXsan for Windows version 1.03. Single Crystal Structure Analysis Software. Version 1.04. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Altomare, A., Cascarano, M., Giacovazzo, C., Guagliardi, A. (1993). J. Appl. Cryst., 26, 343. ; #============================================================================== data__nait1 _database_code_CSD 163869 #============================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows (MSC, 1997)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1993) ; _computing_structure_refinement 'teXsan for Windows (MSC, 1997)' _computing_publication_material 'teXsan for Windows (MSC, 1997)' #------------------------------------------------------------------------------ _cell_length_a 9.9182(5) _cell_length_b 29.591(2) _cell_length_c 10.1562(5) _cell_angle_alpha 90.0 _cell_angle_beta 109.443(2) _cell_angle_gamma 90.0 _cell_volume 2810.8(2) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 18285 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 27.5 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/m ' _symmetry_Int_Tables_number 11 loop_ _symmetry_equiv_pos_as_xyz ' x, y, z' ' -x, 1/2+y, -z' ' -x, -y, -z' ' x, 1/2-y, z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'platelet' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _exptl_crystal_density_diffrn 1.753 _chemical_formula_weight 1484.11 _chemical_formula_sum 'C32 H27 Cl7 Mn S24 ' _exptl_crystal_F_000 1494.00 _exptl_absorpt_coefficient_mu 1.488 _exptl_absorpt_correction_type none ; #============================================================================== # EXPERIMENTAL DATA ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'RAXIS-RAPID' _diffrn_measurement_method oscillation photographs _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 5946 _reflns_number_total 5946 _reflns_number_gt 2322 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.06591 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 0.69 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.06361 _diffrn_orient_matrix_UB_12 -0.00308 _diffrn_orient_matrix_UB_13 0.09931 _diffrn_orient_matrix_UB_21 0.02453 _diffrn_orient_matrix_UB_22 0.03283 _diffrn_orient_matrix_UB_23 0.00207 _diffrn_orient_matrix_UB_31 -0.08237 _diffrn_orient_matrix_UB_32 0.00740 _diffrn_orient_matrix_UB_33 0.03220 #------------------------------------------------------------------------------ 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 64 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 54 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; S 0 48 0.110 0.124 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Mn 0 2 0.295 0.729 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 14 0.132 0.159 ;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 Mn(1) 1.0255(4) 0.2500 1.2659(4) 0.040(1) 0.500 ST Uani d ? Cl(1) 1.1677(6) 0.1852(2) 1.2735(6) 0.062(2) 1.000 . Uani d ? Cl(2) 0.8083(8) 0.2500 1.0798(7) 0.052(2) 0.500 ST Uani d ? Cl(3) 0.960(1) 0.2500 1.4694(9) 0.099(4) 0.500 ST Uani d ? Cl(4) 0.6382(9) 0.2500 0.5822(9) 0.077(3) 0.500 ST Uani d ? Cl(5) 0.4356(8) 0.2003(3) 0.731(1) 0.142(4) 1.000 . Uani d ? S(1) 1.1526(6) 0.0762(2) 0.7670(5) 0.051(2) 1.000 . Uani d ? S(2) 0.9435(6) 0.0743(2) 0.4226(5) 0.047(2) 1.000 . Uani d ? S(3) 0.9452(5) 0.0116(2) 0.8053(4) 0.038(2) 1.000 . Uani d ? S(4) 0.7625(5) 0.0105(2) 0.5131(5) 0.038(2) 1.000 . Uani d ? S(5) 0.7456(5) -0.0663(2) 0.8729(5) 0.042(2) 1.000 . Uani d ? S(6) 0.5787(5) -0.0706(2) 0.5762(5) 0.042(2) 1.000 . Uani d ? S(7) 0.5850(6) -0.1374(2) 0.9604(5) 0.052(2) 1.000 . Uani d ? S(8) 0.3890(6) -0.1431(2) 0.6035(6) 0.059(2) 1.000 . Uani d ? S(9) 0.8915(5) 0.1071(2) 1.0942(5) 0.046(2) 1.000 . Uani d ? S(10) 0.6877(6) 0.1065(2) 0.7390(5) 0.049(2) 1.000 . Uani d ? S(11) 0.6876(5) 0.0394(2) 1.1185(5) 0.042(2) 1.000 . Uani d ? S(12) 0.5170(5) 0.0379(2) 0.8211(5) 0.045(2) 1.000 . Uani d ? C(1) 1.138(4) 0.1180(9) 0.645(3) 0.14(1) 1.000 . Uani d ? C(2) 1.025(3) 0.1207(8) 0.521(3) 0.10(1) 1.000 . Uani d ? C(3) 0.998(2) 0.0439(6) 0.693(2) 0.029(6) 1.000 . Uani d ? C(4) 0.914(2) 0.0423(6) 0.557(2) 0.036(6) 1.000 . Uani d ? C(5) 0.798(2) -0.0113(6) 0.676(2) 0.035(6) 1.000 . Uani d ? C(6) 0.714(2) -0.0447(6) 0.703(2) 0.033(6) 1.000 . Uani d ? C(7) 0.605(2) -0.1051(6) 0.825(2) 0.037(6) 1.000 . Uani d ? C(8) 0.526(2) -0.1074(7) 0.686(2) 0.039(6) 1.000 . Uani d ? C(9) 0.505(2) -0.1876(8) 0.864(2) 0.088(9) 1.000 . Uani d ? C(10) 0.377(3) -0.1757(9) 0.744(3) 0.11(1) 1.000 . Uani d ? C(11) 0.918(2) 0.1398(7) 0.953(2) 0.057(7) 1.000 . Uani d ? C(12) 0.784(2) 0.1540(7) 0.841(2) 0.061(8) 1.000 . Uani d ? C(13) 0.749(2) 0.0735(6) 1.011(2) 0.031(6) 1.000 . Uani d ? C(14) 0.664(2) 0.0731(6) 0.874(2) 0.036(6) 1.000 . Uani d ? C(15) 0.545(2) 0.0157(6) 0.988(2) 0.038(6) 1.000 . Uani d ? C(16) 0.446(5) 0.2500 0.545(5) 0.15(2) 0.500 ST Uani d ? C(17) 0.373(5) 0.2500 0.617(4) 0.13(2) 0.500 ST Uani d ? H(1) 1.1555 0.1467 0.6899 0.144 1.000 . Uiso c ? H(2) 1.2230 0.1138 0.6106 0.144 1.000 . Uiso c ? H(3) 1.0491 0.1426 0.4625 0.109 1.000 . Uiso c ? H(4) 0.9520 0.1363 0.5534 0.109 1.000 . Uiso c ? H(5) 0.5699 -0.2019 0.8237 0.111 1.000 . Uiso c ? H(6) 0.4804 -0.2090 0.9216 0.111 1.000 . Uiso c ? H(7) 0.3143 -0.1580 0.7857 0.119 1.000 . Uiso c ? H(8) 0.3232 -0.2023 0.7074 0.119 1.000 . Uiso c ? H(9) 0.9784 0.1656 0.9922 0.065 1.000 . Uiso c ? H(10) 0.9749 0.1213 0.9096 0.065 1.000 . Uiso c ? H(11) 0.8095 0.1757 0.7812 0.069 1.000 . Uiso c ? H(12) 0.7276 0.1697 0.8862 0.069 1.000 . Uiso c ? H(13) 0.4136 0.2762 0.4727 0.141 1.000 . Uiso c ? H(14) 0.4136 0.2238 0.4727 0.141 1.000 . Uiso c ? H(15) 0.2782 0.2500 0.5682 0.109 0.500 S Uiso d ? H(16) 0.4005 0.2768 0.6709 0.109 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 Mn(1) 0.044(3) 0.040(3) 0.036(3) 0.0000 0.016(2) 0.0000 Cl(1) 0.053(4) 0.054(4) 0.070(4) 0.009(3) 0.008(3) -0.012(3) Cl(2) 0.044(5) 0.058(5) 0.051(5) 0.0000 0.012(4) 0.0000 Cl(3) 0.092(8) 0.16(1) 0.057(6) 0.0000 0.044(6) 0.0000 Cl(4) 0.062(6) 0.079(7) 0.088(6) 0.0000 0.023(5) 0.0000 Cl(5) 0.084(6) 0.123(7) 0.222(9) 0.017(5) 0.055(6) 0.092(7) S(1) 0.045(3) 0.062(4) 0.039(3) -0.020(3) 0.003(3) 0.005(3) S(2) 0.061(4) 0.051(4) 0.030(3) -0.007(3) 0.015(3) 0.007(3) S(3) 0.040(3) 0.044(3) 0.025(3) -0.010(3) 0.007(3) 0.005(2) S(4) 0.039(3) 0.046(3) 0.025(3) -0.007(3) 0.004(3) 0.003(2) S(5) 0.039(3) 0.054(4) 0.032(3) -0.011(3) 0.009(3) 0.005(3) S(6) 0.041(3) 0.053(4) 0.028(3) -0.012(3) 0.007(3) -0.001(3) S(7) 0.060(4) 0.055(4) 0.039(3) -0.010(3) 0.015(3) 0.010(3) S(8) 0.058(4) 0.065(4) 0.050(4) -0.027(4) 0.011(3) -0.003(3) S(9) 0.040(3) 0.059(4) 0.031(3) -0.019(3) 0.002(3) 0.004(3) S(10) 0.056(3) 0.056(4) 0.031(3) -0.009(3) 0.008(3) 0.004(3) S(11) 0.041(3) 0.048(3) 0.031(3) -0.014(3) 0.003(3) 0.001(3) S(12) 0.039(3) 0.058(4) 0.031(3) -0.010(3) 0.003(3) -0.001(3) C(1) 0.20(3) 0.08(2) 0.07(2) -0.08(2) -0.04(2) 0.04(2) C(2) 0.09(2) 0.08(2) 0.09(2) -0.04(2) -0.02(2) 0.04(2) C(3) 0.03(1) 0.03(1) 0.03(1) -0.001(9) 0.007(9) -0.001(9) C(4) 0.05(1) 0.03(1) 0.03(1) -0.01(1) 0.01(1) -0.006(9) C(5) 0.04(1) 0.03(1) 0.03(1) -0.02(1) 0.01(1) -0.01(1) C(6) 0.03(1) 0.04(1) 0.02(1) 0.01(1) 0.002(9) 0.018(9) C(7) 0.03(1) 0.04(1) 0.04(1) 0.01(1) 0.02(1) 0.00(1) C(8) 0.02(1) 0.05(1) 0.04(1) -0.01(1) 0.01(1) -0.01(1) C(9) 0.07(2) 0.08(2) 0.07(2) -0.06(2) -0.04(1) 0.03(1) C(10) 0.17(3) 0.10(2) 0.09(2) -0.12(2) 0.07(2) -0.05(2) C(11) 0.05(1) 0.07(2) 0.04(1) -0.03(1) -0.00(1) 0.00(1) C(12) 0.08(2) 0.05(1) 0.05(1) -0.02(1) 0.01(1) -0.00(1) C(13) 0.03(1) 0.04(1) 0.02(1) 0.00(1) 0.012(9) -0.003(9) C(14) 0.04(1) 0.04(1) 0.04(1) -0.00(1) 0.02(1) -0.00(1) C(15) 0.04(1) 0.04(1) 0.03(1) -0.01(1) 0.01(1) -0.01(1) C(16) 0.05(3) 0.13(4) 0.18(5) 0.0000 -0.08(3) 0.0000 C(17) 0.09(4) 0.20(5) 0.10(3) 0.0000 0.03(3) 0.0000 #============================================================================== # REFINEMENT DATA _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) + 0.00002|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_number_reflns 2322 _refine_ls_number_parameters 298 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0781 _refine_ls_R_factor_gt 0.0781 _refine_ls_wR_factor_all 0.0891 _refine_ls_wR_factor_ref 0.0891 _refine_ls_goodness_of_fit_all 4.390 _refine_ls_goodness_of_fit_ref 4.390 _refine_ls_shift/su_max 0.7750 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.72 _refine_diff_density_max 1.36 #============================================================================== # MOLECULAR GEOMETRY 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 Mn(1) Cl(1) 2.367(6) . . ? Mn(1) Cl(1) 2.367(6) . . ? Mn(1) Cl(2) 2.345(8) . . ? Mn(1) Cl(3) 2.364(9) . . ? Cl(4) C(16) 1.82(5) . . ? Cl(5) C(17) 1.85(3) . . ? Cl(5) H(16) 0.90 . . no S(1) C(1) 1.72(2) . . ? S(1) C(3) 1.75(2) . . ? S(2) C(2) 1.73(2) . . ? S(2) C(4) 1.76(2) . . ? S(3) C(3) 1.70(2) . . ? S(3) C(5) 1.74(2) . . ? S(4) C(4) 1.70(2) . . ? S(4) C(5) 1.70(2) . . ? S(5) C(6) 1.77(2) . . ? S(5) C(7) 1.75(2) . . ? S(6) C(6) 1.70(2) . . ? S(6) C(8) 1.76(2) . . ? S(7) C(7) 1.74(2) . . ? S(7) C(9) 1.81(2) . . ? S(8) C(8) 1.71(2) . . ? S(8) C(10) 1.76(2) . . ? S(9) C(11) 1.82(2) . . ? S(9) C(13) 1.71(2) . . ? S(10) C(12) 1.82(2) . . ? S(10) C(14) 1.77(2) . . ? S(11) C(13) 1.74(2) . . ? S(11) C(15) 1.74(2) . . ? S(12) C(14) 1.72(2) . . ? S(12) C(15) 1.75(2) . . ? C(1) C(2) 1.38(3) . . ? C(1) H(1) 0.95 . . no C(1) H(2) 1.02 . . no C(2) H(3) 0.96 . . no C(2) H(4) 1.00 . . no C(3) C(4) 1.36(2) . . ? C(5) C(6) 1.38(2) . . ? C(7) C(8) 1.37(2) . . ? C(9) C(10) 1.48(3) . . ? C(9) H(5) 0.97 . . no C(9) H(6) 0.95 . . no C(10) H(7) 1.01 . . no C(10) H(8) 0.95 . . no C(11) C(12) 1.50(2) . . ? C(11) H(9) 0.97 . . no C(11) H(10) 0.99 . . no C(12) H(11) 0.97 . . no C(12) H(12) 0.96 . . no C(13) C(14) 1.36(2) . . ? C(15) C(15) 1.37(3) . . ? C(16) C(17) 1.18(6) . . ? C(16) H(13) 1.04 . . no C(16) H(14) 1.04 . . no C(17) H(15) 0.91 . . no C(17) H(16) 0.95 . . no C(17) H(16) 0.95 . . 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 Cl(1) Mn(1) Cl(1) 108.3(3) . . . ? Cl(1) Mn(1) Cl(2) 113.8(2) . . . ? Cl(1) Mn(1) Cl(3) 107.8(2) . . . ? Cl(1) Mn(1) Cl(2) 113.8(2) 4 4 4 ? Cl(1) Mn(1) Cl(3) 107.8(2) 4 4 4 ? Cl(2) Mn(1) Cl(3) 105.0(3) . . . ? C(17) Cl(5) H(16) 4.1 . . . no C(1) S(1) C(3) 103(1) . . . ? C(2) S(2) C(4) 98(1) . . . ? C(3) S(3) C(5) 94.7(8) . . . ? C(4) S(4) C(5) 94.4(8) . . . ? C(6) S(5) C(7) 95.7(9) . . . ? C(6) S(6) C(8) 97.3(8) . . . ? C(7) S(7) C(9) 100(1) . . . ? C(8) S(8) C(10) 101(1) . . . ? C(11) S(9) C(13) 103.5(8) . . . ? C(12) S(10) C(14) 100.0(9) . . . ? C(13) S(11) C(15) 96.8(8) . . . ? C(14) S(12) C(15) 94.7(8) . . . ? S(1) C(1) C(2) 123(2) . . . ? S(1) C(1) H(1) 109.7 . . . no S(1) C(1) H(2) 106.0 . . . no C(2) C(1) H(1) 110.5 . . . no C(2) C(1) H(2) 102.0 . . . no H(1) C(1) H(2) 103.2 . . . no S(2) C(2) C(1) 124(2) . . . ? S(2) C(2) H(3) 109.9 . . . no S(2) C(2) H(4) 107.8 . . . no C(1) C(2) H(3) 108.0 . . . no C(1) C(2) H(4) 100.5 . . . no H(3) C(2) H(4) 104.3 . . . no S(1) C(3) S(3) 116(1) . . . ? S(1) C(3) C(4) 127(1) . . . ? S(3) C(3) C(4) 116(1) . . . ? S(2) C(4) S(4) 117(1) . . . ? S(2) C(4) C(3) 124(1) . . . ? S(4) C(4) C(3) 118(1) . . . ? S(3) C(5) S(4) 116(1) . . . ? S(3) C(5) C(6) 123(1) . . . ? S(4) C(5) C(6) 121(1) . . . ? S(5) C(6) S(6) 114(1) . . . ? S(5) C(6) C(5) 122(1) . . . ? S(6) C(6) C(5) 124(1) . . . ? S(5) C(7) S(7) 115(1) . . . ? S(5) C(7) C(8) 117(1) . . . ? S(7) C(7) C(8) 128(2) . . . ? S(6) C(8) S(8) 115(1) . . . ? S(6) C(8) C(7) 116(1) . . . ? S(8) C(8) C(7) 129(2) . . . ? S(7) C(9) C(10) 111(2) . . . ? S(7) C(9) H(5) 110.6 . . . no S(7) C(9) H(6) 111.6 . . . no C(10) C(9) H(5) 105.5 . . . no C(10) C(9) H(6) 110.2 . . . no H(5) C(9) H(6) 108.1 . . . no S(8) C(10) C(9) 122(2) . . . ? S(8) C(10) H(7) 105.9 . . . no S(8) C(10) H(8) 108.5 . . . no C(9) C(10) H(7) 104.9 . . . no C(9) C(10) H(8) 109.9 . . . no H(7) C(10) H(8) 104.3 . . . no S(9) C(11) C(12) 115(1) . . . ? S(9) C(11) H(9) 109.4 . . . no S(9) C(11) H(10) 108.1 . . . no C(12) C(11) H(9) 111.1 . . . no C(12) C(11) H(10) 107.6 . . . no H(9) C(11) H(10) 104.7 . . . no S(10) C(12) C(11) 113(2) . . . ? S(10) C(12) H(11) 110.8 . . . no S(10) C(12) H(12) 111.4 . . . no C(11) C(12) H(11) 108.4 . . . no C(11) C(12) H(12) 106.2 . . . no H(11) C(12) H(12) 107.0 . . . no S(9) C(13) S(11) 115(1) . . . ? S(9) C(13) C(14) 130(1) . . . ? S(11) C(13) C(14) 114(1) . . . ? S(10) C(14) S(12) 114(1) . . . ? S(10) C(14) C(13) 126(1) . . . ? S(12) C(14) C(13) 119(1) . . . ? S(11) C(15) S(12) 114.5(9) . . . ? S(11) C(15) C(15) 123(2) . . . ? S(12) C(15) C(15) 122(2) . . . ? Cl(4) C(16) C(17) 133(5) . . . ? Cl(4) C(16) H(13) 101.7 . . . no Cl(4) C(16) H(14) 101.7 . . . no C(17) C(16) H(13) 109.0 . . . no C(17) C(16) H(14) 109.0 . . . no H(13) C(16) H(14) 96.2 . . . no Cl(5) C(17) Cl(5) 105(2) . . . ? Cl(5) C(17) C(16) 104(3) . . . ? Cl(5) C(17) H(15) 114.2 . . . no Cl(5) C(17) H(16) 109.0 . . . no Cl(5) C(17) H(16) 3.9 . . . no Cl(5) C(17) C(16) 104(3) 4 4 4 ? Cl(5) C(17) H(15) 114.2 4 4 4 no Cl(5) C(17) H(16) 3.9 4 4 4 no Cl(5) C(17) H(16) 109.0 4 4 4 no C(16) C(17) H(15) 113.8 . . . no C(16) C(17) H(16) 104.1 . . . no C(16) C(17) H(16) 104.1 . . . no H(15) C(17) H(16) 111.0 . . . no H(15) C(17) H(16) 111.0 . . . no H(16) C(17) H(16) 112.6 . . . 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 Cl(1) S(9) 3.582(7) . . no Cl(1) C(11) 3.62(2) . . no Cl(1) C(7) 3.63(2) . 3_757 no Cl(2) C(10) 3.69(2) . 2_657 no Cl(2) C(10) 3.69(2) . 3_657 no Cl(2) C(12) 3.69(2) . . no Cl(2) C(12) 3.69(2) . 4 no Cl(4) S(8) 3.647(7) . 2_656 no Cl(4) S(8) 3.647(7) . 3_656 no Cl(5) C(12) 3.54(2) . . no S(1) S(5) 3.468(6) . 3_757 no S(1) S(7) 3.594(7) . 3_757 no S(1) S(12) 3.651(7) . 1_655 no S(2) S(9) 3.346(6) . 1_554 no S(2) S(11) 3.439(7) . 1_554 no S(2) C(5) 3.57(2) . 3_756 no S(3) C(14) 3.59(2) . . no S(4) S(6) 3.661(7) . 3_656 no S(5) C(15) 3.57(2) . . no S(6) S(10) 3.567(7) . 3_656 no S(8) S(10) 3.476(7) . 3_656 no S(11) C(7) 3.70(2) . 3_657 no S(12) C(6) 3.58(2) . . no C(4) C(4) 3.44(3) . 3_756 no C(9) C(9) 3.69(5) . 4_545 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 Cl(4) C(16) C(17) Cl(5) . . . . -55(2) no Cl(4) C(16) C(17) Cl(5) . . . . 55(2) no S(1) C(1) C(2) S(2) . . . . -38(4) no S(1) C(3) S(3) C(5) . . . . -179(1) no S(1) C(3) C(4) S(2) . . . . -1(3) no S(1) C(3) C(4) S(4) . . . . -176(1) no S(2) C(4) S(4) C(5) . . . . 179(1) no S(2) C(4) C(3) S(3) . . . . 178(1) no S(3) C(3) S(1) C(1) . . . . -159(2) no S(3) C(3) C(4) S(4) . . . . 2(2) no S(3) C(5) S(4) C(4) . . . . 7(1) no S(3) C(5) C(6) S(5) . . . . 2(2) no S(3) C(5) C(6) S(6) . . . . -175(1) no S(4) C(4) S(2) C(2) . . . . 145(1) no S(4) C(5) S(3) C(3) . . . . -6(1) no S(4) C(5) C(6) S(5) . . . . -177(1) no S(4) C(5) C(6) S(6) . . . . 6(2) no S(5) C(6) S(6) C(8) . . . . 3(1) no S(5) C(7) S(7) C(9) . . . . -152(1) no S(5) C(7) C(8) S(6) . . . . 0(2) no S(5) C(7) C(8) S(8) . . . . 177(1) no S(6) C(6) S(5) C(7) . . . . -3(1) no S(6) C(8) S(8) C(10) . . . . 176(1) no S(6) C(8) C(7) S(7) . . . . -179(1) no S(7) C(7) S(5) C(6) . . . . -180(1) no S(7) C(7) C(8) S(8) . . . . -2(3) no S(7) C(9) C(10) S(8) . . . . 65(3) no S(8) C(8) S(6) C(6) . . . . -179(1) no S(9) C(11) C(12) S(10) . . . . -68(2) no S(9) C(13) S(11) C(15) . . . . 178(1) no S(9) C(13) C(14) S(10) . . . . 4(3) no S(9) C(13) C(14) S(12) . . . . -175(1) no S(10) C(14) S(12) C(15) . . . . -179(1) no S(10) C(14) C(13) S(11) . . . . 175(1) no S(11) C(13) S(9) C(11) . . . . -177(1) no S(11) C(13) C(14) S(12) . . . . -4(2) no S(11) C(15) S(12) C(14) . . . . 3(1) no S(11) C(15) C(15) S(11) . . . . 180.0000 no S(11) C(15) C(15) S(12) . . . . -5(3) no S(12) C(14) S(10) C(12) . . . . 154(1) no S(12) C(15) S(11) C(13) . . . . -5(1) no S(12) C(15) C(15) S(12) . . . . 180.0000 no C(1) S(1) C(3) C(4) . . . . 20(2) no C(1) C(2) S(2) C(4) . . . . 50(3) no C(2) S(2) C(4) C(3) . . . . -30(2) no C(2) C(1) S(1) C(3) . . . . -1(3) no C(3) S(3) C(5) C(6) . . . . 174(2) no C(3) C(4) S(4) C(5) . . . . -6(2) no C(4) S(4) C(5) C(6) . . . . -173(2) no C(4) C(3) S(3) C(5) . . . . 2(2) no C(5) C(6) S(5) C(7) . . . . -180(2) no C(5) C(6) S(6) C(8) . . . . 180(2) no C(6) S(5) C(7) C(8) . . . . 1(2) no C(6) S(6) C(8) C(7) . . . . -2(2) no C(7) S(7) C(9) C(10) . . . . -54(2) no C(7) C(8) S(8) C(10) . . . . -0(2) no C(8) S(8) C(10) C(9) . . . . -34(2) no C(8) C(7) S(7) C(9) . . . . 27(2) no C(11) S(9) C(13) C(14) . . . . -5(2) no C(11) C(12) S(10) C(14) . . . . 56(2) no C(12) S(10) C(14) C(13) . . . . -25(2) no C(12) C(11) S(9) C(13) . . . . 38(2) no C(13) S(11) C(15) C(15) . . . . 179(2) no C(13) C(14) S(12) C(15) . . . . 0(2) no C(14) S(12) C(15) C(15) . . . . 179(2) no C(14) C(13) S(11) C(15) . . . . 5(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 #==============================================================================