# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 182/1370 data_Benzodithiolium #------------------------------------------------------------------------------ _audit_creation_date 'Thu Jul 26 22:03:01 1999' _audit_creation_method 'from TEXRAY.INF file' #------------------------------------------------------------------------------ _publ_contact_author_name ' Satoshi Ogawa ' _publ_contact_author_address ; Department of Applied Chemistry and Molecular Science Faculty of Engineering Iwate University Morioka, Iwate 020-8551 Japan ; _publ_contact_author_phone ' +81-19-621-6934 ' _publ_contact_author_fax ' +81-19-621-6347 ' _publ_contact_author_email ' ogawa@iwate-u.ac.jp ' _publ_requested_journal ' Chemical Communications' _publ_section_title ; ENTER SECTION TITLE ; _publ_section_references ; Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Walker, N. & Stuart. D. (1983). Acta Cryst. A39, 158-166. ; #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SAPI92 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' #------------------------------------------------------------------------------ _chemical_formula_weight 520.49 _chemical_formula_sum 'C28 H33 B F4 S2 ' _chemical_formula_moiety 'C22 H27 S2 1+, B F4 1-, C6 H6' #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _cell_length_a 26.387(8) _cell_length_b 13.177(7) _cell_length_c 19.851(7) _cell_angle_alpha 90 _cell_angle_beta 122.91(2) _cell_angle_gamma 90 _cell_volume 5794(4) _cell_formula_units_Z 8 _cell_measurement_temperature 293.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 13.6 _cell_measurement_theta_max 30.6 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.193 _exptl_crystal_F_000 2192.00 _exptl_absorpt_coefficient_mu 2.003 _exptl_absorpt_correction_type '\DF (DIFABS; Walker & Stuart, 1983)' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.591 #------------------------------------------------------------------------------ _diffrn_special_details none _diffrn_ambient_temperature 293.2 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator filter _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 3.44 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 -3 -2 1 -3 -1 1 -3 1 _diffrn_reflns_number 4659 _reflns_number_total 4544 _reflns_number_observed 2083 _reflns_observed_criterion >1.5sigma(I) _diffrn_reflns_av_R_equivalents 0.105 _diffrn_reflns_av_sigmaI/netI 0.187 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.65 _diffrn_reflns_theta_max 60.07 _diffrn_orient_matrix_UB_11 0.01579 _diffrn_orient_matrix_UB_12 -0.05946 _diffrn_orient_matrix_UB_13 -0.01446 _diffrn_orient_matrix_UB_21 0.00400 _diffrn_orient_matrix_UB_22 0.04352 _diffrn_orient_matrix_UB_23 -0.03814 _diffrn_orient_matrix_UB_31 0.04210 _diffrn_orient_matrix_UB_32 0.01817 _diffrn_orient_matrix_UB_33 0.04402 #------------------------------------------------------------------------------ _atoms_sites_solution_primary 'direct methods' _atoms_sites_solution_secondary 'Fourier techniques' #------------------------------------------------------------------------------ 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 0 224 0.018 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 264 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; S 0 16 0.333 0.557 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; B 0 8 0.009 0.004 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; F 0 32 0.073 0.053 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags S(1) 0.0643(1) 0.2891(2) 0.7355(2) 0.0705(10) Uani d . 1.00 . S(2) 0.0414(1) 0.2206(2) 0.6316(2) 0.0648(9) Uani d . 1.00 . F(26) -0.0463(5) 0.4076(8) 0.555(1) 0.217(6) Uani d . 1.00 . F(27) -0.1415(4) 0.4060(6) 0.5213(5) 0.108(3) Uani d . 1.00 . F(28) -0.0994(6) 0.288(1) 0.4919(8) 0.221(6) Uani d . 1.00 . F(29) -0.0704(5) 0.298(1) 0.6110(7) 0.178(5) Uani d . 1.00 . C(3) 0.1109(5) 0.1795(7) 0.6598(6) 0.052(3) Uani d . 1.00 . C(4) 0.2179(5) 0.1780(8) 0.7716(7) 0.060(3) Uani d . 1.00 . C(5) 0.2597(5) 0.207(1) 0.8501(7) 0.073(4) Uani d . 1.00 . C(6) 0.2410(6) 0.2585(9) 0.8935(7) 0.073(4) Uani d . 1.00 . C(7) 0.1835(6) 0.2880(10) 0.8650(7) 0.072(4) Uani d . 1.00 . C(8) 0.1388(5) 0.2592(8) 0.7845(7) 0.058(4) Uani d . 1.00 . C(9) 0.1562(5) 0.2042(8) 0.7372(6) 0.054(3) Uani d . 1.00 . C(10) 0.1165(4) 0.1249(7) 0.5995(6) 0.048(3) Uani d . 1.00 . C(11) 0.1278(5) 0.1810(7) 0.5495(7) 0.054(3) Uani d . 1.00 . C(12) 0.1339(5) 0.1268(9) 0.4929(7) 0.064(4) Uani d . 1.00 . C(13) 0.1293(5) 0.0203(7) 0.4871(6) 0.054(3) Uani d . 1.00 . C(14) 0.1199(5) -0.0302(7) 0.5389(7) 0.052(3) Uani d . 1.00 . C(15) 0.1121(4) 0.0163(7) 0.5952(6) 0.048(3) Uani d . 1.00 . C(16) 0.1313(6) 0.2940(8) 0.5529(7) 0.073(4) Uani d . 1.00 . C(17) 0.1360(6) -0.0333(9) 0.4252(7) 0.069(4) Uani d . 1.00 . C(18) 0.1015(6) -0.0448(8) 0.6518(7) 0.061(4) Uani d . 1.00 . C(19) 0.0751(8) 0.343(1) 0.478(1) 0.121(6) Uani d . 1.00 . C(20) 0.1872(8) 0.3345(10) 0.562(1) 0.115(6) Uani d . 1.00 . C(21) 0.0786(8) -0.015(1) 0.3413(8) 0.111(6) Uani d . 1.00 . C(22) 0.1919(8) -0.006(1) 0.427(1) 0.100(6) Uani d . 1.00 . C(23) 0.0446(7) -0.105(1) 0.606(1) 0.102(6) Uani d . 1.00 . C(24) 0.1534(7) -0.112(1) 0.7047(9) 0.099(5) Uani d . 1.00 . C(30) 0.340(3) 0.019(2) 0.785(2) 0.21(2) Uani d . 1.00 . C(31) 0.3061(10) 0.029(2) 0.706(2) 0.15(1) Uani d . 1.00 . C(32) 0.336(2) 0.062(2) 0.670(1) 0.17(1) Uani d . 1.00 . C(33) 0.394(2) 0.079(2) 0.709(2) 0.19(1) Uani d . 1.00 . C(34) 0.423(2) 0.069(2) 0.786(2) 0.22(2) Uani d . 1.00 . C(35) 0.400(2) 0.041(2) 0.828(1) 0.21(1) Uani d . 1.00 . B(25) -0.0902(7) 0.356(1) 0.5439(9) 0.078(5) Uani d . 1.00 . H(1) 0.2309 0.1417 0.7404 0.0723 Uiso calc . 1.00 . H(2) 0.3022 0.1896 0.8753 0.0898 Uiso calc . 1.00 . H(3) 0.2709 0.2734 0.9498 0.0843 Uiso calc . 1.00 . H(4) 0.1730 0.3281 0.8967 0.0907 Uiso calc . 1.00 . H(5) 0.1410 0.1644 0.4567 0.0787 Uiso calc . 1.00 . H(6) 0.1184 -0.1028 0.5360 0.0594 Uiso calc . 1.00 . H(7) 0.1306 0.3164 0.6001 0.0898 Uiso calc . 1.00 . H(8) 0.1395 -0.1048 0.4370 0.0816 Uiso calc . 1.00 . H(9) 0.0954 0.0025 0.6845 0.0727 Uiso calc . 1.00 . H(10) 0.0761 0.4146 0.4794 0.1425 Uiso calc . 1.00 . H(11) 0.0378 0.3203 0.4708 0.1425 Uiso calc . 1.00 . H(12) 0.0739 0.3217 0.4300 0.1425 Uiso calc . 1.00 . H(13) 0.1893 0.4048 0.5638 0.1311 Uiso calc . 1.00 . H(14) 0.1880 0.3115 0.5153 0.1311 Uiso calc . 1.00 . H(15) 0.2224 0.3057 0.6081 0.1311 Uiso calc . 1.00 . H(16) 0.0433 -0.0416 0.3409 0.1342 Uiso calc . 1.00 . H(17) 0.0795 -0.0487 0.3003 0.1342 Uiso calc . 1.00 . H(18) 0.0714 0.0554 0.3298 0.1342 Uiso calc . 1.00 . H(19) 0.1948 -0.0421 0.3879 0.1144 Uiso calc . 1.00 . H(20) 0.2280 -0.0207 0.4792 0.1144 Uiso calc . 1.00 . H(21) 0.1926 0.0655 0.4179 0.1144 Uiso calc . 1.00 . H(22) 0.0108 -0.0657 0.5703 0.1211 Uiso calc . 1.00 . H(23) 0.0374 -0.1444 0.6395 0.1211 Uiso calc . 1.00 . H(24) 0.0499 -0.1548 0.5719 0.1211 Uiso calc . 1.00 . H(25) 0.1463 -0.1499 0.7410 0.1267 Uiso calc . 1.00 . H(26) 0.1587 -0.1610 0.6733 0.1267 Uiso calc . 1.00 . H(27) 0.1897 -0.0749 0.7363 0.1267 Uiso calc . 1.00 . H(28) 0.3193 -0.0051 0.8138 0.2170 Uiso calc . 1.00 . H(29) 0.2636 0.0145 0.6714 0.1792 Uiso calc . 1.00 . H(30) 0.3155 0.0750 0.6122 0.1873 Uiso calc . 1.00 . H(31) 0.4167 0.0966 0.6832 0.2325 Uiso calc . 1.00 . H(32) 0.4697 0.0760 0.8202 0.2834 Uiso calc . 1.00 . H(33) 0.4244 0.0394 0.8852 0.1900 Uiso calc . 1.00 . 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) 0.071(2) 0.070(2) 0.063(2) 0.015(2) 0.032(2) -0.009(2) S(2) 0.056(2) 0.065(2) 0.055(2) 0.009(1) 0.018(1) -0.007(1) F(26) 0.123(10) 0.083(7) 0.38(2) 0.006(6) 0.10(1) 0.043(10) F(27) 0.081(6) 0.085(6) 0.123(7) 0.029(4) 0.033(5) 0.015(5) F(28) 0.17(1) 0.19(1) 0.15(1) 0.069(10) -0.009(9) -0.059(9) F(29) 0.159(9) 0.27(1) 0.142(9) 0.124(10) 0.107(8) 0.124(9) C(3) 0.059(7) 0.038(6) 0.048(6) 0.002(5) 0.022(5) 0.009(5) C(4) 0.051(7) 0.050(6) 0.062(7) 0.000(5) 0.019(6) -0.006(5) C(5) 0.052(7) 0.084(9) 0.057(7) -0.003(6) 0.012(6) -0.010(7) C(6) 0.065(9) 0.068(8) 0.046(7) -0.019(6) 0.004(6) -0.011(6) C(7) 0.083(9) 0.074(8) 0.054(7) -0.017(7) 0.034(7) -0.010(6) C(8) 0.074(8) 0.047(6) 0.062(7) -0.007(5) 0.042(6) -0.003(5) C(9) 0.051(7) 0.046(6) 0.049(6) -0.003(5) 0.016(5) 0.001(5) C(10) 0.050(6) 0.029(5) 0.045(6) -0.005(4) 0.014(5) -0.006(4) C(11) 0.056(7) 0.028(5) 0.061(7) -0.001(4) 0.020(6) 0.009(5) C(12) 0.075(8) 0.064(8) 0.054(7) -0.012(6) 0.035(6) 0.010(6) C(13) 0.061(7) 0.032(6) 0.055(7) 0.001(5) 0.024(6) 0.001(5) C(14) 0.061(7) 0.031(5) 0.063(7) -0.009(5) 0.034(6) 0.001(5) C(15) 0.047(6) 0.032(5) 0.052(6) 0.010(4) 0.019(5) 0.000(5) C(16) 0.095(10) 0.042(6) 0.077(8) -0.030(7) 0.043(7) -0.015(6) C(17) 0.09(1) 0.054(7) 0.064(8) -0.011(6) 0.048(8) -0.010(6) C(18) 0.086(9) 0.043(6) 0.051(7) -0.001(6) 0.035(6) 0.000(5) C(19) 0.12(1) 0.057(9) 0.13(1) -0.010(8) 0.03(1) 0.030(9) C(20) 0.13(1) 0.047(8) 0.16(2) -0.026(8) 0.07(1) -0.019(9) C(21) 0.14(2) 0.12(1) 0.051(8) 0.01(1) 0.036(9) -0.015(8) C(22) 0.13(1) 0.081(10) 0.13(1) 0.010(9) 0.09(1) -0.019(9) C(23) 0.11(1) 0.10(1) 0.13(1) -0.024(9) 0.08(1) 0.021(9) C(24) 0.09(1) 0.10(1) 0.079(9) 0.022(8) 0.031(8) 0.049(8) C(30) 0.37(6) 0.17(3) 0.15(2) 0.13(3) 0.17(3) 0.04(2) C(31) 0.11(2) 0.09(1) 0.24(4) -0.02(1) 0.09(2) -0.04(2) C(32) 0.17(3) 0.19(2) 0.09(1) -0.04(2) 0.01(2) -0.03(1) C(33) 0.19(3) 0.22(3) 0.14(2) -0.08(2) 0.08(2) -0.01(2) C(34) 0.24(4) 0.19(3) 0.13(3) -0.11(2) 0.04(3) 0.00(2) C(35) 0.25(4) 0.16(2) 0.06(1) 0.07(3) -0.01(2) 0.00(1) B(25) 0.053(9) 0.054(9) 0.068(9) -0.028(8) -0.006(7) -0.010(8) #------------------------------------------------------------------------------ _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.01000|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2083 _refine_ls_number_parameters 316 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_obs 0.1049 _refine_ls_wR_factor_obs 0.1514 _refine_ls_goodness_of_fit_obs 1.225 _refine_ls_shift/esd_max 0.0759 _refine_ls_shift/esd_mean 0.0046 _refine_diff_density_min -0.51 _refine_diff_density_max 0.74 #------------------------------------------------------------------------------ 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) S(2) 2.020(4) 1_555 1_555 no S(1) C(8) 1.70(1) 1_555 1_555 no S(2) C(3) 1.69(1) 1_555 1_555 no F(26) B(25) 1.25(2) 1_555 1_555 no F(27) B(25) 1.34(2) 1_555 1_555 no F(28) B(25) 1.29(2) 1_555 1_555 no F(29) B(25) 1.37(2) 1_555 1_555 no C(3) C(9) 1.38(1) 1_555 1_555 no C(3) C(10) 1.47(1) 1_555 1_555 no C(4) C(5) 1.39(2) 1_555 1_555 no C(4) C(9) 1.42(1) 1_555 1_555 no C(4) H(1) 0.980 1_555 1_555 no C(5) C(6) 1.38(2) 1_555 1_555 no C(5) H(2) 0.976 1_555 1_555 no C(6) C(7) 1.36(2) 1_555 1_555 no C(6) H(3) 0.975 1_555 1_555 no C(7) C(8) 1.43(2) 1_555 1_555 no C(7) H(4) 0.969 1_555 1_555 no C(8) C(9) 1.44(2) 1_555 1_555 no C(10) C(11) 1.39(1) 1_555 1_555 no C(10) C(15) 1.43(1) 1_555 1_555 no C(11) C(12) 1.41(2) 1_555 1_555 no C(11) C(16) 1.49(1) 1_555 1_555 no C(12) C(13) 1.41(1) 1_555 1_555 no C(12) H(5) 0.973 1_555 1_555 no C(13) C(14) 1.36(1) 1_555 1_555 no C(13) C(17) 1.51(2) 1_555 1_555 no C(14) C(15) 1.38(1) 1_555 1_555 no C(14) H(6) 0.957 1_555 1_555 no C(15) C(18) 1.52(1) 1_555 1_555 no C(16) C(19) 1.56(2) 1_555 1_555 no C(16) C(20) 1.48(2) 1_555 1_555 no C(16) H(7) 0.990 1_555 1_555 no C(17) C(21) 1.55(2) 1_555 1_555 no C(17) C(22) 1.49(2) 1_555 1_555 no C(17) H(8) 0.963 1_555 1_555 no C(18) C(23) 1.50(2) 1_555 1_555 no C(18) C(24) 1.49(2) 1_555 1_555 no C(18) H(9) 0.976 1_555 1_555 no C(19) H(10) 0.944 1_555 1_555 no C(19) H(11) 0.960 1_555 1_555 no C(19) H(12) 0.983 1_555 1_555 no C(20) H(13) 0.928 1_555 1_555 no C(20) H(14) 0.983 1_555 1_555 no C(20) H(15) 0.961 1_555 1_555 no C(21) H(16) 0.989 1_555 1_555 no C(21) H(17) 0.938 1_555 1_555 no C(21) H(18) 0.951 1_555 1_555 no C(22) H(19) 0.956 1_555 1_555 no C(22) H(20) 0.968 1_555 1_555 no C(22) H(21) 0.965 1_555 1_555 no C(23) H(22) 0.938 1_555 1_555 no C(23) H(23) 0.942 1_555 1_555 no C(23) H(24) 0.997 1_555 1_555 no C(24) H(25) 0.971 1_555 1_555 no C(24) H(26) 0.956 1_555 1_555 no C(24) H(27) 0.949 1_555 1_555 no C(30) C(31) 1.33(4) 1_555 1_555 no C(30) C(35) 1.36(5) 1_555 1_555 no C(30) H(28) 1.032 1_555 1_555 no C(31) C(32) 1.39(4) 1_555 1_555 no C(31) H(29) 0.963 1_555 1_555 no C(32) C(33) 1.29(3) 1_555 1_555 no C(32) H(30) 0.979 1_555 1_555 no C(33) C(34) 1.30(4) 1_555 1_555 no C(33) H(31) 1.007 1_555 1_555 no C(34) C(35) 1.32(5) 1_555 1_555 no C(34) H(32) 1.036 1_555 1_555 no C(35) H(33) 0.957 1_555 1_555 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(2) S(1) C(8) 95.3(4) 1_555 1_555 1_555 no S(1) S(2) C(3) 97.8(4) 1_555 1_555 1_555 no S(2) C(3) C(9) 115.0(9) 1_555 1_555 1_555 no S(2) C(3) C(10) 117.2(7) 1_555 1_555 1_555 no C(9) C(3) C(10) 127(1) 1_555 1_555 1_555 no C(5) C(4) C(9) 118(1) 1_555 1_555 1_555 no C(5) C(4) H(1) 120(1) 1_555 1_555 1_555 no C(9) C(4) H(1) 121(1) 1_555 1_555 1_555 no C(4) C(5) C(6) 120(1) 1_555 1_555 1_555 no C(4) C(5) H(2) 120(1) 1_555 1_555 1_555 no C(6) C(5) H(2) 119(1) 1_555 1_555 1_555 no C(5) C(6) C(7) 125(1) 1_555 1_555 1_555 no C(5) C(6) H(3) 118(1) 1_555 1_555 1_555 no C(7) C(6) H(3) 116(1) 1_555 1_555 1_555 no C(6) C(7) C(8) 116(1) 1_555 1_555 1_555 no C(6) C(7) H(4) 122(1) 1_555 1_555 1_555 no C(8) C(7) H(4) 121(1) 1_555 1_555 1_555 no S(1) C(8) C(7) 125.0(10) 1_555 1_555 1_555 no S(1) C(8) C(9) 115.0(8) 1_555 1_555 1_555 no C(7) C(8) C(9) 119(1) 1_555 1_555 1_555 no C(3) C(9) C(4) 123(1) 1_555 1_555 1_555 no C(3) C(9) C(8) 116(1) 1_555 1_555 1_555 no C(4) C(9) C(8) 119.6(10) 1_555 1_555 1_555 no C(3) C(10) C(11) 118.4(9) 1_555 1_555 1_555 no C(3) C(10) C(15) 119.7(9) 1_555 1_555 1_555 no C(11) C(10) C(15) 121.9(10) 1_555 1_555 1_555 no C(10) C(11) C(12) 117.3(9) 1_555 1_555 1_555 no C(10) C(11) C(16) 121(1) 1_555 1_555 1_555 no C(12) C(11) C(16) 120(1) 1_555 1_555 1_555 no C(11) C(12) C(13) 121.8(10) 1_555 1_555 1_555 no C(11) C(12) H(5) 118(1) 1_555 1_555 1_555 no C(13) C(12) H(5) 119(1) 1_555 1_555 1_555 no C(12) C(13) C(14) 118(1) 1_555 1_555 1_555 no C(12) C(13) C(17) 119(1) 1_555 1_555 1_555 no C(14) C(13) C(17) 122.6(9) 1_555 1_555 1_555 no C(13) C(14) C(15) 124.3(9) 1_555 1_555 1_555 no C(13) C(14) H(6) 117(1) 1_555 1_555 1_555 no C(15) C(14) H(6) 118(1) 1_555 1_555 1_555 no C(10) C(15) C(14) 116.5(10) 1_555 1_555 1_555 no C(10) C(15) C(18) 121.6(9) 1_555 1_555 1_555 no C(14) C(15) C(18) 121.8(8) 1_555 1_555 1_555 no C(11) C(16) C(19) 111.5(10) 1_555 1_555 1_555 no C(11) C(16) C(20) 113(1) 1_555 1_555 1_555 no C(11) C(16) H(7) 108(1) 1_555 1_555 1_555 no C(19) C(16) C(20) 109(1) 1_555 1_555 1_555 no C(19) C(16) H(7) 106(1) 1_555 1_555 1_555 no C(20) C(16) H(7) 107(1) 1_555 1_555 1_555 no C(13) C(17) C(21) 108(1) 1_555 1_555 1_555 no C(13) C(17) C(22) 114(1) 1_555 1_555 1_555 no C(13) C(17) H(8) 107(1) 1_555 1_555 1_555 no C(21) C(17) C(22) 111(1) 1_555 1_555 1_555 no C(21) C(17) H(8) 108(1) 1_555 1_555 1_555 no C(22) C(17) H(8) 105(1) 1_555 1_555 1_555 no C(15) C(18) C(23) 110.9(10) 1_555 1_555 1_555 no C(15) C(18) C(24) 111(1) 1_555 1_555 1_555 no C(15) C(18) H(9) 108.6(9) 1_555 1_555 1_555 no C(23) C(18) C(24) 110(1) 1_555 1_555 1_555 no C(23) C(18) H(9) 105(1) 1_555 1_555 1_555 no C(24) C(18) H(9) 109(1) 1_555 1_555 1_555 no C(16) C(19) H(10) 113(1) 1_555 1_555 1_555 no C(16) C(19) H(11) 112(1) 1_555 1_555 1_555 no C(16) C(19) H(12) 108(1) 1_555 1_555 1_555 no H(10) C(19) H(11) 109(1) 1_555 1_555 1_555 no H(10) C(19) H(12) 107(1) 1_555 1_555 1_555 no H(11) C(19) H(12) 105(1) 1_555 1_555 1_555 no C(16) C(20) H(13) 113(1) 1_555 1_555 1_555 no C(16) C(20) H(14) 107(1) 1_555 1_555 1_555 no C(16) C(20) H(15) 110(1) 1_555 1_555 1_555 no H(13) C(20) H(14) 108(1) 1_555 1_555 1_555 no H(13) C(20) H(15) 110(1) 1_555 1_555 1_555 no H(14) C(20) H(15) 105(1) 1_555 1_555 1_555 no C(17) C(21) H(16) 108(1) 1_555 1_555 1_555 no C(17) C(21) H(17) 112(1) 1_555 1_555 1_555 no C(17) C(21) H(18) 111(1) 1_555 1_555 1_555 no H(16) C(21) H(17) 107(1) 1_555 1_555 1_555 no H(16) C(21) H(18) 106(1) 1_555 1_555 1_555 no H(17) C(21) H(18) 110(1) 1_555 1_555 1_555 no C(17) C(22) H(19) 112(1) 1_555 1_555 1_555 no C(17) C(22) H(20) 111(1) 1_555 1_555 1_555 no C(17) C(22) H(21) 110(1) 1_555 1_555 1_555 no H(19) C(22) H(20) 107(1) 1_555 1_555 1_555 no H(19) C(22) H(21) 107(1) 1_555 1_555 1_555 no H(20) C(22) H(21) 106(1) 1_555 1_555 1_555 no C(18) C(23) H(22) 112(1) 1_555 1_555 1_555 no C(18) C(23) H(23) 112(1) 1_555 1_555 1_555 no C(18) C(23) H(24) 107(1) 1_555 1_555 1_555 no H(22) C(23) H(23) 111(1) 1_555 1_555 1_555 no H(22) C(23) H(24) 106(1) 1_555 1_555 1_555 no H(23) C(23) H(24) 106(1) 1_555 1_555 1_555 no C(18) C(24) H(25) 110(1) 1_555 1_555 1_555 no C(18) C(24) H(26) 110(1) 1_555 1_555 1_555 no C(18) C(24) H(27) 111(1) 1_555 1_555 1_555 no H(25) C(24) H(26) 107(1) 1_555 1_555 1_555 no H(25) C(24) H(27) 107(1) 1_555 1_555 1_555 no H(26) C(24) H(27) 109(1) 1_555 1_555 1_555 no C(31) C(30) C(35) 121(3) 1_555 1_555 1_555 no C(31) C(30) H(28) 117(5) 1_555 1_555 1_555 no C(35) C(30) H(28) 120(4) 1_555 1_555 1_555 no C(30) C(31) C(32) 115(2) 1_555 1_555 1_555 no C(30) C(31) H(29) 126(5) 1_555 1_555 1_555 no C(32) C(31) H(29) 117(4) 1_555 1_555 1_555 no C(31) C(32) C(33) 123(2) 1_555 1_555 1_555 no C(31) C(32) H(30) 122(4) 1_555 1_555 1_555 no C(33) C(32) H(30) 113(4) 1_555 1_555 1_555 no C(32) C(33) C(34) 116(3) 1_555 1_555 1_555 no C(32) C(33) H(31) 125(4) 1_555 1_555 1_555 no C(34) C(33) H(31) 118(3) 1_555 1_555 1_555 no C(33) C(34) C(35) 125(3) 1_555 1_555 1_555 no C(33) C(34) H(32) 120(4) 1_555 1_555 1_555 no C(35) C(34) H(32) 113(4) 1_555 1_555 1_555 no C(30) C(35) C(34) 116(2) 1_555 1_555 1_555 no C(30) C(35) H(33) 122(5) 1_555 1_555 1_555 no C(34) C(35) H(33) 120(5) 1_555 1_555 1_555 no F(26) B(25) F(27) 117(1) 1_555 1_555 1_555 no F(26) B(25) F(28) 105(2) 1_555 1_555 1_555 no F(26) B(25) F(29) 107(1) 1_555 1_555 1_555 no F(27) B(25) F(28) 110(1) 1_555 1_555 1_555 no F(27) B(25) F(29) 112(1) 1_555 1_555 1_555 no F(28) B(25) F(29) 101(1) 1_555 1_555 1_555 no #------------------------------------------------------------------------------