# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 #========================================================================= _audit_creation_date 2004-06-17 _audit_creation_method 'by teXsan for Windows v1.06' _audit_update_record ; ? ; _publ_contact_author_name 'Prof Hatsumi Mori' _publ_contact_author_address ; The Institute forSolid State Physics The University of Tokyo 5-1-5 Kashiwanoha Kashiwa Chiba 277-8581 JAPAN ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' +81-4-7136-3444 ' _publ_contact_author_fax ' +81-4-7136-3444 ' _publ_contact_author_email hmori@issp.u-tokyo.ac.jp _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. Altomare, A., Cascarano, M., Giacovazzo, C., Guagliardi, A. (1994). J. Appl. Cryst., 26, 343. ; _publ_section_title ; A new organic superconductor beta-((R,S)-DMBEDT-TTF)2PF6 ; loop_ _publ_author_name 'Hatsumi Mori' 'Ryoma Chiba' 'Koji Kajita' 'Tadashi Kawamoto' 'Shinya Kimura' 'Tomoko Maejima' 'Takehiko Mori' ; H.Moriyama ; 'Yutaka Nishio' 'Hideaki Suzuki' #========================================================================= data_b-(meso-DMBEDT-TTF)2PF6 _database_code_depnum_ccdc_archive 'CCDC 242446' #========================================================================= _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows version 1.06' _computing_structure_solution ; SIR92 (Altomare, et. al. 1994) ; _computing_structure_refinement 'teXsan for Windows version 1.06' _computing_publication_material 'teXsan for Windows version 1.06' #------------------------------------------------------------------------- _cell_length_a 9.115(8) _cell_length_b 15.649(8) _cell_length_c 6.737(3) _cell_angle_alpha 90.84(5) _cell_angle_beta 109.37(5) _cell_angle_gamma 88.87(6) _cell_volume 906(1) _cell_formula_units_Z 1 _cell_measurement_temperature 298.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15.0 _cell_measurement_theta_max 17.2 #------------------------------------------------------------------------- _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 plate _exptl_crystal_colour black _exptl_crystal_size_max 0.88 _exptl_crystal_size_mid 0.075 _exptl_crystal_size_min 0.025 _exptl_crystal_density_diffrn 1.778 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 970.38 _chemical_formula_analytical ? _chemical_formula_sum 'C24 H24 F6 P S16 ' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 493.00 _exptl_absorpt_coefficient_mu 1.050 _exptl_absorpt_correction_type ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_correction_T_min 0.927 _exptl_special_details ; The scan width was (1.79+0.30tan\q)\% with an \w scan speed of 16\% per minute (up to 5 scans to achieve I/\s(I) > 10). 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 298.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 1 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.31 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 2 0 _diffrn_reflns_number 5687 _reflns_number_total 5274 _reflns_number_gt 1422 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.15880 _diffrn_reflns_av_sigmaI/netI 0.163 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max 30.02 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.11209 _diffrn_orient_matrix_UB_12 0.00114 _diffrn_orient_matrix_UB_13 0.08960 _diffrn_orient_matrix_UB_21 -0.00519 _diffrn_orient_matrix_UB_22 -0.06120 _diffrn_orient_matrix_UB_23 0.03749 _diffrn_orient_matrix_UB_31 0.03056 _diffrn_orient_matrix_UB_32 -0.01841 _diffrn_orient_matrix_UB_33 -0.12379 #------------------------------------------------------------------------------ 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 24 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 24 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; P 0 1 0.090 0.095 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; S 0 16 0.110 0.124 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; F 0 6 0.014 0.010 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #============================================================================== # 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 S(1) 1.0724(6) 0.2825(3) 0.2834(7) 0.066(2) 1.000 . Uani d ? S(2) 0.9206(6) 0.3008(3) 0.6990(6) 0.056(1) 1.000 . Uani d ? S(3) 0.8760(5) 0.4343(2) 0.1204(6) 0.047(1) 1.000 . Uani d ? S(4) 0.7557(5) 0.4507(2) 0.4720(6) 0.043(1) 1.000 . Uani d ? S(5) 0.6702(5) 0.5951(2) -0.1055(6) 0.044(1) 1.000 . Uani d ? S(6) 0.5423(5) 0.6136(2) 0.2397(6) 0.044(1) 1.000 . Uani d ? S(7) 0.5219(5) 0.7506(2) -0.3268(6) 0.047(1) 1.000 . Uani d ? S(8) 0.3613(5) 0.7703(3) 0.0769(7) 0.055(1) 1.000 . Uani d ? P(1) 1.0000 1.0000 0.0000 0.057(2) 1.000 S Uani d ? F(1) 1.081(2) 0.913(1) 0.068(3) 0.174(9) 1.000 . Uani d ? F(2) 0.928(2) 0.997(1) 0.180(2) 0.125(6) 1.000 . Uani d ? F(3) 0.855(2) 0.954(1) -0.151(3) 0.151(7) 1.000 . Uani d ? C(1) 1.075(2) 0.204(1) 0.478(3) 0.063(6) 1.000 . Uani d ? C(2) 1.084(2) 0.239(1) 0.686(3) 0.072(6) 1.000 . Uani d ? C(3) 0.943(2) 0.3588(9) 0.319(2) 0.039(4) 1.000 . Uani d ? C(4) 0.885(2) 0.3676(9) 0.483(2) 0.039(4) 1.000 . Uani d ? C(5) 0.751(2) 0.4884(9) 0.226(2) 0.037(4) 1.000 . Uani d ? C(6) 0.665(2) 0.5564(9) 0.134(2) 0.038(4) 1.000 . Uani d ? C(7) 0.549(2) 0.6840(7) -0.114(2) 0.038(4) 1.000 . Uani d ? C(8) 0.488(2) 0.6899(9) 0.044(2) 0.038(4) 1.000 . Uani d ? C(9) 0.380(2) 0.8300(9) -0.296(2) 0.043(4) 1.000 . Uani d ? C(10) 0.412(2) 0.8574(9) -0.066(2) 0.040(4) 1.000 . Uani d ? C(11) 0.385(3) 0.904(1) -0.432(3) 0.082(7) 1.000 . Uani d ? C(12) 0.574(2) 0.891(1) 0.054(3) 0.053(5) 1.000 . Uani d ? H(1) 0.9877 0.1706 0.4271 0.082 1.000 . Uiso c ? H(2) 1.1678 0.1673 0.4940 0.082 1.000 . Uiso c ? H(3) 1.1780 0.2754 0.7351 0.091 1.000 . Uiso c ? H(4) 1.1055 0.1929 0.7843 0.091 1.000 . Uiso c ? H(5) 0.2786 0.8069 -0.3527 0.054 1.000 . Uiso c ? H(6) 0.3380 0.9035 -0.0696 0.047 1.000 . Uiso c ? H(7) 0.3957 0.9560 -0.3564 0.091 1.000 . Uiso c ? H(8) 0.4766 0.8971 -0.4772 0.091 1.000 . Uiso c ? H(9) 0.2967 0.9060 -0.5545 0.091 1.000 . Uiso c ? H(10) 0.5913 0.8950 0.2002 0.063 1.000 . Uiso c ? H(11) 0.6518 0.8560 0.0284 0.063 1.000 . Uiso c ? H(12) 0.5848 0.9486 0.0054 0.063 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 S(1) 0.075(3) 0.077(3) 0.063(3) 0.043(3) 0.046(3) 0.034(2) S(2) 0.075(3) 0.059(3) 0.041(2) 0.016(2) 0.031(2) 0.021(2) S(3) 0.059(3) 0.045(2) 0.050(2) 0.018(2) 0.038(2) 0.019(2) S(4) 0.064(3) 0.041(2) 0.036(2) 0.012(2) 0.030(2) 0.007(2) S(5) 0.066(3) 0.032(2) 0.047(2) 0.018(2) 0.038(2) 0.010(2) S(6) 0.065(3) 0.038(2) 0.045(2) 0.008(2) 0.037(2) 0.006(2) S(7) 0.068(3) 0.039(2) 0.044(2) 0.020(2) 0.035(2) 0.011(2) S(8) 0.068(3) 0.045(2) 0.076(3) 0.015(2) 0.055(3) 0.008(2) P(1) 0.055(4) 0.048(4) 0.081(5) 0.011(3) 0.043(4) 0.011(3) F(1) 0.23(2) 0.14(2) 0.20(2) 0.11(2) 0.14(2) 0.10(1) F(2) 0.14(1) 0.15(1) 0.13(1) 0.02(1) 0.11(1) 0.02(1) F(3) 0.12(1) 0.22(2) 0.14(1) -0.07(1) 0.07(1) -0.04(1) C(1) 0.07(1) 0.05(1) 0.06(1) 0.028(9) 0.02(1) 0.017(8) C(2) 0.06(1) 0.10(2) 0.06(1) 0.04(1) 0.03(1) 0.05(1) C(3) 0.038(9) 0.043(9) 0.040(8) 0.005(7) 0.019(7) 0.013(7) C(4) 0.046(9) 0.045(9) 0.031(7) -0.002(7) 0.019(7) -0.003(6) C(5) 0.052(9) 0.034(8) 0.031(7) -0.005(7) 0.021(7) 0.005(6) C(6) 0.053(9) 0.028(7) 0.040(7) 0.005(7) 0.026(7) 0.001(6) C(7) 0.07(1) 0.015(7) 0.037(7) 0.014(6) 0.028(8) 0.006(5) C(8) 0.050(9) 0.029(7) 0.044(8) 0.017(6) 0.027(7) 0.004(6) C(9) 0.05(1) 0.046(9) 0.028(7) 0.020(7) 0.004(7) 0.002(6) C(10) 0.05(1) 0.037(8) 0.043(8) 0.011(7) 0.026(8) 0.003(6) C(11) 0.14(2) 0.04(1) 0.06(1) 0.05(1) 0.04(1) 0.015(8) C(12) 0.05(1) 0.05(1) 0.049(9) -0.006(8) 0.011(8) -0.010(7) #============================================================================== # 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) + 0.02244|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 1422 _refine_ls_number_parameters 214 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0732 _refine_ls_R_factor_gt 0.0730 _refine_ls_wR_factor_all 0.0960 _refine_ls_wR_factor_ref 0.0960 _refine_ls_goodness_of_fit_all 0.672 _refine_ls_goodness_of_fit_ref 0.670 _refine_ls_shift/su_max 0.0100 _refine_ls_shift/su_mean 0.0026 _refine_diff_density_min -0.70 _refine_diff_density_max 0.69 #============================================================================== # 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 S(1) C(1) 1.80(1) . . ? S(1) C(3) 1.73(1) . . ? S(2) C(2) 1.78(1) . . ? S(2) C(4) 1.74(1) . . ? S(3) C(3) 1.74(1) . . ? S(3) C(5) 1.73(1) . . ? S(4) C(4) 1.72(1) . . ? S(4) C(5) 1.75(1) . . ? S(5) C(6) 1.75(1) . . ? S(5) C(7) 1.75(1) . . ? S(6) C(6) 1.74(1) . . ? S(6) C(8) 1.73(1) . . ? S(7) C(7) 1.73(1) . . ? S(7) C(9) 1.84(1) . . ? S(8) C(8) 1.76(1) . . ? S(8) C(10) 1.83(1) . . ? P(1) F(1) 1.53(1) . . ? P(1) F(1) 1.53(1) . . ? P(1) F(2) 1.555(9) . . ? P(1) F(2) 1.555(9) . . ? P(1) F(3) 1.56(1) . . ? P(1) F(3) 1.56(1) . . ? C(1) C(2) 1.47(2) . . ? C(1) H(1) 0.92 . . no C(1) H(2) 0.99 . . no C(2) H(3) 1.00 . . no C(2) H(4) 0.96 . . no C(3) C(4) 1.38(1) . . ? C(5) C(6) 1.34(1) . . ? C(7) C(8) 1.35(1) . . ? C(9) C(10) 1.53(2) . . ? C(9) C(11) 1.51(2) . . ? C(9) H(5) 0.95 . . no C(10) C(12) 1.53(2) . . ? C(10) H(6) 0.97 . . no C(11) H(7) 0.94 . . no C(11) H(8) 0.99 . . no C(11) H(9) 0.94 . . no C(12) H(10) 0.94 . . no C(12) H(11) 0.95 . . no C(12) H(12) 0.98 . . 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 C(1) S(1) C(3) 102.2(6) . . . ? C(2) S(2) C(4) 102.0(6) . . . ? C(3) S(3) C(5) 96.6(5) . . . ? C(4) S(4) C(5) 95.8(6) . . . ? C(6) S(5) C(7) 95.9(5) . . . ? C(6) S(6) C(8) 95.2(5) . . . ? C(7) S(7) C(9) 102.7(5) . . . ? C(8) S(8) C(10) 100.0(5) . . . ? F(1) P(1) F(1) 180.00 . . . ? F(1) P(1) F(2) 90.7(7) . . . ? F(1) P(1) F(2) 89.3(7) . . . ? F(1) P(1) F(3) 89.8(9) . . . ? F(1) P(1) F(3) 90.2(9) . . . ? F(1) P(1) F(2) 89.3(7) 2_775 2_775 2_775 ? F(1) P(1) F(2) 90.7(7) 2_775 2_775 2_775 ? F(1) P(1) F(3) 90.2(9) 2_775 2_775 2_775 ? F(1) P(1) F(3) 89.8(9) 2_775 2_775 2_775 ? F(2) P(1) F(2) 180.00 . . . ? F(2) P(1) F(3) 90.1(7) . . . ? F(2) P(1) F(3) 89.9(7) . . . ? F(2) P(1) F(3) 89.9(7) 2_775 2_775 2_775 ? F(2) P(1) F(3) 90.1(7) 2_775 2_775 2_775 ? F(3) P(1) F(3) 180.0000(1) . . . ? S(1) C(1) C(2) 115(1) . . . ? S(1) C(1) H(1) 109.2 . . . no S(1) C(1) H(2) 106.0 . . . no C(2) C(1) H(1) 109.0 . . . no C(2) C(1) H(2) 108.9 . . . no H(1) C(1) H(2) 108.2 . . . no S(2) C(2) C(1) 117(1) . . . ? S(2) C(2) H(3) 108.4 . . . no S(2) C(2) H(4) 110.6 . . . no C(1) C(2) H(3) 106.9 . . . no C(1) C(2) H(4) 108.7 . . . no H(3) C(2) H(4) 104.7 . . . no S(1) C(3) S(3) 115.8(6) . . . ? S(1) C(3) C(4) 128.8(9) . . . ? S(3) C(3) C(4) 115.5(9) . . . ? S(2) C(4) S(4) 115.0(6) . . . ? S(2) C(4) C(3) 127(1) . . . ? S(4) C(4) C(3) 117.7(9) . . . ? S(3) C(5) S(4) 114.3(7) . . . ? S(3) C(5) C(6) 122.8(8) . . . ? S(4) C(5) C(6) 122.8(8) . . . ? S(5) C(6) S(6) 114.5(7) . . . ? S(5) C(6) C(5) 121.6(8) . . . ? S(6) C(6) C(5) 123.9(8) . . . ? S(5) C(7) S(7) 114.7(6) . . . ? S(5) C(7) C(8) 115.6(8) . . . ? S(7) C(7) C(8) 129.7(8) . . . ? S(6) C(8) S(8) 115.1(6) . . . ? S(6) C(8) C(7) 118.6(8) . . . ? S(8) C(8) C(7) 126.3(8) . . . ? S(7) C(9) C(10) 112.8(8) . . . ? S(7) C(9) C(11) 106.5(9) . . . ? S(7) C(9) H(5) 108.7 . . . no C(10) C(9) C(11) 112(1) . . . ? C(10) C(9) H(5) 110.4 . . . no C(11) C(9) H(5) 106.3 . . . no S(8) C(10) C(9) 109.3(9) . . . ? S(8) C(10) C(12) 111.0(9) . . . ? S(8) C(10) H(6) 105.7 . . . no C(9) C(10) C(12) 117(1) . . . ? C(9) C(10) H(6) 106.0 . . . no C(12) C(10) H(6) 106.7 . . . no C(9) C(11) H(7) 110.9 . . . no C(9) C(11) H(8) 108.2 . . . no C(9) C(11) H(9) 111.3 . . . no H(7) C(11) H(8) 107.5 . . . no H(7) C(11) H(9) 111.5 . . . no H(8) C(11) H(9) 107.3 . . . no C(10) C(12) H(10) 111.8 . . . no C(10) C(12) H(11) 110.3 . . . no C(10) C(12) H(12) 110.0 . . . no H(10) C(12) H(11) 109.7 . . . no H(10) C(12) H(12) 107.8 . . . no H(11) C(12) H(12) 107.0 . . . 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) S(5) 3.566(5) . 2_765 no S(2) H(5) 2.9627 . 2_665 no S(2) S(8) 3.585(5) . 2_666 no S(8) F(1) 3.35(1) . 1_455 no F(1) H(9) 2.6539 . 1_656 no F(1) H(6) 2.7917 . 1_655 no F(1) H(4) 2.8125 . 2_766 no F(1) C(10) 3.51(2) . 1_655 no F(1) C(2) 3.54(2) . 2_766 no F(1) C(11) 3.58(3) . 1_656 no F(2) H(6) 2.7461 . 2_675 no F(2) H(4) 3.0215 . 2_766 no F(2) C(12) 3.50(2) . . no F(3) H(2) 2.9207 . 2_765 no F(3) H(11) 2.9763 . . no F(3) H(9) 2.9777 . 2_674 no F(3) H(12) 2.9829 . . no F(3) C(12) 3.45(2) . . no F(3) C(1) 3.47(2) . 2_765 no C(1) H(5) 3.0561 . 2_665 no C(2) H(11) 2.9302 . 2_766 no C(6) H(3) 2.9997 . 2_766 no C(6) C(6) 3.46(3) . 2_665 no C(7) H(3) 2.9867 . 2_766 no C(8) H(3) 2.9652 . 2_766 no C(10) H(12) 3.0569 . 2_675 no C(12) H(12) 2.8307 . 2_675 no C(12) H(4) 3.0432 . 2_766 no H(1) H(5) 2.3303 . 2_665 no H(2) H(10) 2.6440 . 2_766 no H(4) H(11) 2.2765 . 2_766 no H(6) H(12) 2.4239 . 2_675 no H(7) H(10) 2.5319 . 2_675 no H(12) H(12) 2.1936 . 2_675 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 S(1) C(1) C(2) S(2) . . . . 66(2) no S(1) C(3) S(3) C(5) . . . . 177.6(8) no S(1) C(3) C(4) S(2) . . . . -3(2) no S(1) C(3) C(4) S(4) . . . . -179.6(8) no S(2) C(4) S(4) C(5) . . . . -175.2(7) no S(2) C(4) C(3) S(3) . . . . 176.8(7) no S(3) C(3) S(1) C(1) . . . . -166.3(8) no S(3) C(3) C(4) S(4) . . . . -0(1) no S(3) C(5) S(4) C(4) . . . . -3.3(8) no S(3) C(5) C(6) S(5) . . . . 1(2) no S(3) C(5) C(6) S(6) . . . . -178.4(7) no S(4) C(4) S(2) C(2) . . . . -168.8(9) no S(4) C(5) S(3) C(3) . . . . 3.3(8) no S(4) C(5) C(6) S(5) . . . . 177.1(7) no S(4) C(5) C(6) S(6) . . . . -2(2) no S(5) C(6) S(6) C(8) . . . . -2.8(8) no S(5) C(7) S(7) C(9) . . . . 175.9(7) no S(5) C(7) C(8) S(6) . . . . 3(2) no S(5) C(7) C(8) S(8) . . . . -179.1(8) no S(6) C(6) S(5) C(7) . . . . 3.9(8) no S(6) C(8) S(8) C(10) . . . . 153.2(7) no S(6) C(8) C(7) S(7) . . . . -178.3(8) no S(7) C(7) S(5) C(6) . . . . 176.9(8) no S(7) C(7) C(8) S(8) . . . . -0(2) no S(7) C(9) C(10) S(8) . . . . -73(1) no S(7) C(9) C(10) C(12) . . . . 55(1) no S(8) C(8) S(6) C(6) . . . . -178.4(8) no S(8) C(10) C(9) C(11) . . . . 167(1) no C(1) S(1) C(3) C(4) . . . . 13(2) no C(1) C(2) S(2) C(4) . . . . -46(1) no C(2) S(2) C(4) C(3) . . . . 14(1) no C(2) C(1) S(1) C(3) . . . . -44(1) no C(3) S(3) C(5) C(6) . . . . 180(1) no C(3) C(4) S(4) C(5) . . . . 2(1) no C(4) S(4) C(5) C(6) . . . . -180(1) no C(4) C(3) S(3) C(5) . . . . -2(1) no C(5) C(6) S(5) C(7) . . . . -176(1) no C(5) C(6) S(6) C(8) . . . . 177(1) no C(6) S(5) C(7) C(8) . . . . -4(1) no C(6) S(6) C(8) C(7) . . . . 0(1) no C(7) S(7) C(9) C(10) . . . . 41(1) no C(7) S(7) C(9) C(11) . . . . 164(1) no C(7) C(8) S(8) C(10) . . . . -25(1) no C(8) S(8) C(10) C(9) . . . . 60.2(9) no C(8) S(8) C(10) C(12) . . . . -70.8(9) no C(8) C(7) S(7) C(9) . . . . -3(1) no C(11) C(9) C(10) C(12) . . . . -65(2) no #------------------------------------------------------------------------------ _diffrn_measured_fraction_theta_max 0.927 _diffrn_reflns_theta_full 30.02 _diffrn_measured_fraction_theta_full 0.927 #------------------------------------------------------------------------------ #============================================================================== # End of CIF #==============================================================================