# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'P. Lickiss' 'Nicholas Choi' 'Phindile C. Masangane' 'M. McPartlin' 'Guilaine L. Venezian' _publ_contact_author_name P.Lickiss _publ_contact_author_address ; Department of Chemistry Imperial College South Kensington LONDON SW7 2AY UNITED KINGDOM ; _publ_contact_author_email P.LICKISS@IC.AC.UK _publ_requested_journal 'Chemical Communications' _publ_section_title ; Isolation and structure of a silicocationic species with 1,3-aryl bridging between silicon atoms: a bis-silylated benzenium ion or a bridging Ph group? ; data_sx358 _database_code_depnum_ccdc_archive 'CCDC 284611' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C41 H35 B F20 Si4' _chemical_formula_weight 1030.86 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.4299(13) _cell_length_b 12.7886(10) _cell_length_c 15.7132(10) _cell_angle_alpha 69.726(5) _cell_angle_beta 69.678(7) _cell_angle_gamma 83.481(7) _cell_volume 2197.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.558 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1044 _exptl_absorpt_coefficient_mu 0.252 _exptl_absorpt_correction_type psi-scans _exptl_absorpt_correction_T_min 0.881 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens P4' _diffrn_measurement_method theta/2theta _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.1 _diffrn_reflns_number 8787 _diffrn_reflns_av_R_equivalents 0.0253 _diffrn_reflns_av_sigmaI/netI 0.0639 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7627 _reflns_number_gt 4144 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker XSCANS' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1031P)^2^+0.0000P] 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_number_reflns 7627 _refine_ls_number_parameters 605 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1117 _refine_ls_R_factor_gt 0.0584 _refine_ls_wR_factor_ref 0.1870 _refine_ls_wR_factor_gt 0.1492 _refine_ls_goodness_of_fit_ref 0.975 _refine_ls_restrained_S_all 0.975 _refine_ls_shift/su_max 0.069 _refine_ls_shift/su_mean 0.001 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 Si1 Si 1.02112(12) 0.72783(12) 0.72215(10) 0.0551(4) Uani 1 1 d . . . Si2 Si 0.91763(13) 0.60191(12) 0.67326(10) 0.0571(4) Uani 1 1 d . . . Si3 Si 0.80466(13) 0.61700(13) 0.89100(10) 0.0609(4) Uani 1 1 d . . . Si4 Si 0.77043(13) 0.80732(12) 0.71366(12) 0.0596(4) Uani 1 1 d . . . C1 C 1.0813(5) 0.6592(5) 0.6097(4) 0.0780(19) Uani 1 1 d . . . C2 C 1.1052(5) 0.7459(5) 0.5223(4) 0.0688(15) Uani 1 1 d . . . H2 H 1.0486 0.7996 0.5122 0.083 Uiso 1 1 calc R . . C3 C 1.2090(5) 0.7552(5) 0.4507(4) 0.0742(17) Uani 1 1 d . . . H3 H 1.2232 0.8137 0.3919 0.089 Uiso 1 1 calc R . . C4 C 1.2920(5) 0.6775(5) 0.4666(4) 0.0715(16) Uani 1 1 d . . . H4 H 1.3644 0.6854 0.4188 0.086 Uiso 1 1 calc R . . C5 C 1.2724(5) 0.5900(5) 0.5490(4) 0.0705(16) Uani 1 1 d . . . H5 H 1.3289 0.5357 0.5570 0.085 Uiso 1 1 calc R . . C6 C 1.1693(5) 0.5817(5) 0.6206(4) 0.0780(18) Uani 1 1 d . . . H6 H 1.1568 0.5223 0.6788 0.094 Uiso 1 1 calc R . . C0 C 0.8686(4) 0.6881(4) 0.7546(3) 0.0476(11) Uani 1 1 d . . . C1A C 1.1009(5) 0.6486(6) 0.8040(5) 0.100(2) Uani 1 1 d . . . H1A1 H 1.0795 0.5704 0.8286 0.150 Uiso 1 1 calc R . . H1A2 H 1.0824 0.6771 0.8571 0.150 Uiso 1 1 calc R . . H1A3 H 1.1826 0.6567 0.7692 0.150 Uiso 1 1 calc R . . C2A C 0.9290(6) 0.4497(5) 0.7259(5) 0.089(2) Uani 1 1 d . . . H2A1 H 0.8534 0.4181 0.7661 0.133 Uiso 1 1 calc R . . H2A2 H 0.9788 0.4333 0.7646 0.133 Uiso 1 1 calc R . . H2A3 H 0.9606 0.4175 0.6749 0.133 Uiso 1 1 calc R . . C2B C 0.8580(6) 0.6290(6) 0.5745(5) 0.100(2) Uani 1 1 d . . . H2B1 H 0.7830 0.5941 0.6001 0.150 Uiso 1 1 calc R . . H2B2 H 0.9089 0.5983 0.5264 0.150 Uiso 1 1 calc R . . H2B3 H 0.8511 0.7087 0.5453 0.150 Uiso 1 1 calc R . . C3A C 0.8618(6) 0.4751(5) 0.9381(4) 0.095(2) Uani 1 1 d . . . H3A1 H 0.8344 0.4232 0.9174 0.143 Uiso 1 1 calc R . . H3A2 H 0.8357 0.4508 1.0078 0.143 Uiso 1 1 calc R . . H3A3 H 0.9450 0.4775 0.9137 0.143 Uiso 1 1 calc R . . C3B C 0.8396(6) 0.7056(6) 0.9523(4) 0.097(2) Uani 1 1 d . . . H3B1 H 0.7690 0.7295 0.9918 0.145 Uiso 1 1 calc R . . H3B2 H 0.8836 0.7705 0.9041 0.145 Uiso 1 1 calc R . . H3B3 H 0.8842 0.6625 0.9924 0.145 Uiso 1 1 calc R . . C3C C 0.6467(5) 0.5977(5) 0.9330(4) 0.0830(18) Uani 1 1 d . . . H3C1 H 0.6198 0.5565 1.0013 0.125 Uiso 1 1 calc R . . H3C2 H 0.6277 0.5566 0.8985 0.125 Uiso 1 1 calc R . . H3C3 H 0.6100 0.6700 0.9211 0.125 Uiso 1 1 calc R . . C4C C 0.6390(5) 0.7515(4) 0.7131(4) 0.0721(16) Uani 1 1 d . . . H4C1 H 0.5727 0.7670 0.7622 0.108 Uiso 1 1 calc R . . H4C2 H 0.6461 0.6716 0.7262 0.108 Uiso 1 1 calc R . . H4C3 H 0.6296 0.7868 0.6506 0.108 Uiso 1 1 calc R . . C4A C 0.8380(5) 0.9070(5) 0.5881(4) 0.0800(18) Uani 1 1 d . . . H4A1 H 0.7799 0.9567 0.5680 0.120 Uiso 1 1 calc R . . H4A2 H 0.8714 0.8651 0.5442 0.120 Uiso 1 1 calc R . . H4A3 H 0.8976 0.9503 0.5876 0.120 Uiso 1 1 calc R . . C4B C 0.7289(6) 0.8963(5) 0.7924(5) 0.095(2) Uani 1 1 d . . . H4B1 H 0.6829 0.8527 0.8568 0.143 Uiso 1 1 calc R . . H4B2 H 0.6846 0.9592 0.7667 0.143 Uiso 1 1 calc R . . H4B3 H 0.7974 0.9233 0.7946 0.143 Uiso 1 1 calc R . . B1 B 0.3293(4) 1.1363(4) 0.7559(3) 0.0348(10) Uani 1 1 d . . . C11 C 0.1884(4) 1.1419(3) 0.7769(3) 0.0399(10) Uani 1 1 d . . . C12 C 0.1144(4) 1.1371(4) 0.8672(3) 0.0455(11) Uani 1 1 d . . . C13 C -0.0036(4) 1.1367(4) 0.8943(4) 0.0594(14) Uani 1 1 d . . . C14 C -0.0538(4) 1.1379(5) 0.8289(4) 0.0634(14) Uani 1 1 d . . . C15 C 0.0147(4) 1.1395(4) 0.7398(4) 0.0584(13) Uani 1 1 d . . . C16 C 0.1316(4) 1.1405(4) 0.7154(3) 0.0471(11) Uani 1 1 d . . . C21 C 0.3459(3) 1.0113(3) 0.8281(3) 0.0365(9) Uani 1 1 d . . . C22 C 0.3238(4) 0.9165(3) 0.8132(3) 0.0403(10) Uani 1 1 d . . . C23 C 0.3321(4) 0.8095(4) 0.8708(3) 0.0511(12) Uani 1 1 d . . . C24 C 0.3626(4) 0.7917(4) 0.9507(3) 0.0540(13) Uani 1 1 d . . . C25 C 0.3818(4) 0.8823(4) 0.9712(3) 0.0496(12) Uani 1 1 d . . . C26 C 0.3732(4) 0.9878(4) 0.9111(3) 0.0416(10) Uani 1 1 d . . . C31 C 0.3801(4) 1.2358(3) 0.7750(3) 0.0382(10) Uani 1 1 d . . . C32 C 0.4954(4) 1.2322(4) 0.7678(3) 0.0429(10) Uani 1 1 d . . . C33 C 0.5518(4) 1.3141(4) 0.7750(3) 0.0523(12) Uani 1 1 d . . . C34 C 0.4924(5) 1.4055(4) 0.7907(3) 0.0581(14) Uani 1 1 d . . . C35 C 0.3802(5) 1.4144(4) 0.7996(3) 0.0550(13) Uani 1 1 d . . . C36 C 0.3265(4) 1.3311(4) 0.7908(3) 0.0457(11) Uani 1 1 d . . . C41 C 0.4027(3) 1.1594(3) 0.6403(3) 0.0373(9) Uani 1 1 d . . . C42 C 0.3893(4) 1.2594(4) 0.5740(3) 0.0426(10) Uani 1 1 d . . . C1B C 1.0665(5) 0.8739(5) 0.6768(5) 0.0823(18) Uani 1 1 d . . . H1B1 H 1.0265 0.9090 0.7248 0.123 Uiso 1 1 calc R . . H1B2 H 1.0485 0.9124 0.6183 0.123 Uiso 1 1 calc R . . H1B3 H 1.1485 0.8777 0.6633 0.123 Uiso 1 1 calc R . . C43 C 0.4528(4) 1.2959(4) 0.4784(3) 0.0482(11) Uani 1 1 d . . . C44 C 0.5384(4) 1.2288(4) 0.4430(3) 0.0516(12) Uani 1 1 d . . . C45 C 0.5572(4) 1.1283(4) 0.5042(3) 0.0491(11) Uani 1 1 d . . . C46 C 0.4914(4) 1.0969(4) 0.5999(3) 0.0416(10) Uani 1 1 d . . . F12 F 0.1583(2) 1.1331(2) 0.93546(17) 0.0557(7) Uani 1 1 d . . . F13 F -0.0682(3) 1.1322(3) 0.9840(2) 0.0859(10) Uani 1 1 d . . . F14 F -0.1680(3) 1.1371(4) 0.8528(3) 0.1043(13) Uani 1 1 d . . . F15 F -0.0339(3) 1.1411(3) 0.6735(2) 0.0821(10) Uani 1 1 d . . . F16 F 0.1899(2) 1.1405(2) 0.62456(18) 0.0568(7) Uani 1 1 d . . . F22 F 0.2919(2) 0.9279(2) 0.73650(17) 0.0529(7) Uani 1 1 d . . . F23 F 0.3108(3) 0.7216(2) 0.8511(2) 0.0720(9) Uani 1 1 d . . . F24 F 0.3706(3) 0.6884(2) 1.0092(2) 0.0760(9) Uani 1 1 d . . . F25 F 0.4094(3) 0.8670(3) 1.0505(2) 0.0745(9) Uani 1 1 d . . . F26 F 0.3895(2) 1.0707(2) 0.94016(18) 0.0602(8) Uani 1 1 d . . . F32 F 0.5596(2) 1.1453(2) 0.75072(18) 0.0512(7) Uani 1 1 d . . . F33 F 0.6643(2) 1.3055(3) 0.7641(2) 0.0705(9) Uani 1 1 d . . . F34 F 0.5454(3) 1.4864(3) 0.7989(2) 0.0856(11) Uani 1 1 d . . . F35 F 0.3192(3) 1.5045(2) 0.8151(2) 0.0806(10) Uani 1 1 d . . . F36 F 0.2140(2) 1.3500(2) 0.79685(19) 0.0561(7) Uani 1 1 d . . . F42 F 0.3065(2) 1.3305(2) 0.60302(17) 0.0531(7) Uani 1 1 d . . . F43 F 0.4357(3) 1.3967(2) 0.41963(18) 0.0678(8) Uani 1 1 d . . . F44 F 0.6039(3) 1.2633(3) 0.34998(19) 0.0754(9) Uani 1 1 d . . . F45 F 0.6419(2) 1.0621(3) 0.4717(2) 0.0684(8) Uani 1 1 d . . . F46 F 0.5203(2) 0.9980(2) 0.65454(18) 0.0545(7) Uani 1 1 d . . . 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 Si1 0.0446(8) 0.0608(9) 0.0572(8) -0.0160(7) -0.0159(6) -0.0026(7) Si2 0.0551(9) 0.0587(9) 0.0525(8) -0.0167(7) -0.0149(7) 0.0046(7) Si3 0.0616(9) 0.0716(10) 0.0461(8) -0.0151(7) -0.0141(7) -0.0116(8) Si4 0.0526(9) 0.0471(8) 0.0781(10) -0.0153(7) -0.0269(8) 0.0044(7) C1 0.055(3) 0.081(4) 0.058(3) 0.005(3) -0.005(3) 0.023(3) C2 0.066(4) 0.075(4) 0.052(3) -0.011(3) -0.018(3) 0.012(3) C3 0.065(4) 0.081(4) 0.057(3) -0.004(3) -0.013(3) -0.006(3) C4 0.060(4) 0.090(4) 0.054(3) -0.025(3) -0.003(3) -0.002(3) C5 0.050(3) 0.057(3) 0.094(4) -0.029(3) -0.010(3) 0.006(3) C6 0.068(4) 0.063(3) 0.075(4) -0.003(3) -0.013(3) 0.011(3) C0 0.044(3) 0.045(3) 0.050(3) -0.009(2) -0.018(2) 0.000(2) C1A 0.064(4) 0.138(6) 0.092(5) -0.014(4) -0.040(4) -0.013(4) C2A 0.104(5) 0.061(4) 0.098(5) -0.035(3) -0.024(4) 0.006(4) C2B 0.114(6) 0.131(6) 0.081(4) -0.058(4) -0.046(4) 0.021(5) C3A 0.114(6) 0.083(4) 0.067(4) 0.012(3) -0.036(4) -0.012(4) C3B 0.110(6) 0.126(6) 0.065(4) -0.042(4) -0.021(4) -0.030(5) C3C 0.072(4) 0.098(5) 0.067(4) -0.026(3) -0.002(3) -0.021(4) C4C 0.060(3) 0.058(3) 0.103(4) -0.019(3) -0.043(3) 0.007(3) C4A 0.080(4) 0.058(3) 0.088(4) 0.003(3) -0.043(4) 0.011(3) C4B 0.096(5) 0.075(4) 0.134(6) -0.059(4) -0.042(5) 0.016(4) B1 0.035(3) 0.034(2) 0.035(2) -0.0113(19) -0.010(2) 0.000(2) C11 0.041(2) 0.034(2) 0.042(2) -0.0102(18) -0.014(2) 0.0037(19) C12 0.044(3) 0.048(3) 0.043(2) -0.017(2) -0.012(2) 0.004(2) C13 0.042(3) 0.066(3) 0.053(3) -0.016(2) 0.001(2) 0.002(2) C14 0.037(3) 0.073(4) 0.072(4) -0.016(3) -0.018(3) 0.003(3) C15 0.050(3) 0.064(3) 0.065(3) -0.018(3) -0.028(3) 0.006(2) C16 0.040(3) 0.051(3) 0.046(3) -0.009(2) -0.016(2) 0.002(2) C21 0.032(2) 0.037(2) 0.039(2) -0.0099(18) -0.0111(18) -0.0003(18) C22 0.036(2) 0.043(2) 0.040(2) -0.0138(19) -0.0102(19) 0.0014(19) C23 0.046(3) 0.038(3) 0.056(3) -0.013(2) -0.002(2) -0.008(2) C24 0.045(3) 0.042(3) 0.058(3) 0.003(2) -0.017(2) 0.002(2) C25 0.040(3) 0.057(3) 0.043(2) 0.001(2) -0.019(2) -0.006(2) C26 0.036(2) 0.045(2) 0.045(2) -0.011(2) -0.016(2) -0.005(2) C31 0.043(2) 0.036(2) 0.034(2) -0.0111(18) -0.0112(19) 0.0001(19) C32 0.049(3) 0.041(2) 0.038(2) -0.0081(19) -0.016(2) -0.006(2) C33 0.058(3) 0.052(3) 0.045(3) -0.004(2) -0.022(2) -0.015(2) C34 0.084(4) 0.043(3) 0.051(3) -0.007(2) -0.026(3) -0.027(3) C35 0.084(4) 0.033(3) 0.051(3) -0.014(2) -0.026(3) 0.000(3) C36 0.052(3) 0.043(3) 0.040(2) -0.012(2) -0.015(2) 0.001(2) C41 0.033(2) 0.043(2) 0.036(2) -0.0111(18) -0.0134(18) -0.0031(19) C42 0.042(2) 0.046(3) 0.043(2) -0.016(2) -0.016(2) 0.002(2) C1B 0.070(4) 0.072(4) 0.102(5) -0.023(3) -0.023(4) -0.022(3) C43 0.057(3) 0.047(3) 0.036(2) -0.004(2) -0.018(2) -0.004(2) C44 0.048(3) 0.064(3) 0.036(2) -0.013(2) -0.005(2) -0.010(2) C45 0.040(3) 0.060(3) 0.050(3) -0.028(2) -0.009(2) 0.001(2) C46 0.040(2) 0.042(2) 0.041(2) -0.013(2) -0.012(2) 0.000(2) F12 0.0557(17) 0.0669(18) 0.0441(14) -0.0241(13) -0.0106(13) 0.0022(14) F13 0.0490(18) 0.115(3) 0.073(2) -0.0325(19) 0.0050(16) 0.0052(18) F14 0.0346(17) 0.147(4) 0.113(3) -0.030(3) -0.0181(18) 0.0060(19) F15 0.0576(19) 0.107(3) 0.093(2) -0.024(2) -0.0472(18) 0.0012(17) F16 0.0528(16) 0.0755(19) 0.0462(15) -0.0179(13) -0.0227(13) -0.0018(14) F22 0.0665(18) 0.0515(15) 0.0483(14) -0.0196(12) -0.0228(13) -0.0064(13) F23 0.097(2) 0.0389(15) 0.0745(19) -0.0201(14) -0.0169(18) -0.0086(15) F24 0.077(2) 0.0433(16) 0.084(2) 0.0097(15) -0.0280(17) -0.0024(15) F25 0.072(2) 0.085(2) 0.0591(17) 0.0119(15) -0.0413(16) -0.0228(17) F26 0.080(2) 0.0596(17) 0.0485(15) -0.0074(13) -0.0336(14) -0.0198(15) F32 0.0427(15) 0.0514(16) 0.0596(16) -0.0178(13) -0.0176(12) 0.0006(12) F33 0.0599(19) 0.082(2) 0.0680(18) -0.0102(15) -0.0250(15) -0.0276(16) F34 0.125(3) 0.0636(19) 0.083(2) -0.0206(16) -0.045(2) -0.0366(19) F35 0.121(3) 0.0418(16) 0.089(2) -0.0329(15) -0.039(2) 0.0114(17) F36 0.0627(18) 0.0447(15) 0.0606(16) -0.0209(13) -0.0203(14) 0.0132(13) F42 0.0633(17) 0.0414(14) 0.0482(14) -0.0107(11) -0.0184(13) 0.0118(13) F43 0.086(2) 0.0580(17) 0.0431(15) 0.0017(13) -0.0190(15) -0.0027(16) F44 0.073(2) 0.095(2) 0.0377(15) -0.0152(15) 0.0029(14) -0.0131(18) F45 0.0574(18) 0.082(2) 0.0582(17) -0.0329(15) -0.0033(14) 0.0103(16) F46 0.0490(15) 0.0516(16) 0.0536(15) -0.0171(13) -0.0098(12) 0.0130(13) _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 Si1 C1B 1.831(5) . ? Si1 C1A 1.849(6) . ? Si1 C0 1.866(5) . ? Si1 C1 2.112(7) . ? Si1 Si2 2.618(2) . ? Si2 C2A 1.843(6) . ? Si2 C2B 1.856(6) . ? Si2 C0 1.872(5) . ? Si2 C1 2.023(6) . ? Si3 C3C 1.857(6) . ? Si3 C3A 1.868(6) . ? Si3 C3B 1.887(6) . ? Si3 C0 1.919(5) . ? Si4 C4C 1.860(5) . ? Si4 C4B 1.869(6) . ? Si4 C4A 1.890(5) . ? Si4 C0 1.915(5) . ? C1 C2 1.393(7) . ? C1 C6 1.405(7) . ? C2 C3 1.371(7) . ? C3 C4 1.374(8) . ? C4 C5 1.351(7) . ? C5 C6 1.365(7) . ? B1 C31 1.638(6) . ? B1 C21 1.648(6) . ? B1 C41 1.661(6) . ? B1 C11 1.664(6) . ? C11 C12 1.382(6) . ? C11 C16 1.386(6) . ? C12 F12 1.347(5) . ? C12 C13 1.378(6) . ? C13 F13 1.342(6) . ? C13 C14 1.371(7) . ? C14 F14 1.336(6) . ? C14 C15 1.357(7) . ? C15 C16 1.368(7) . ? C15 F15 1.369(6) . ? C16 F16 1.358(5) . ? C21 C22 1.384(6) . ? C21 C26 1.385(6) . ? C22 F22 1.353(5) . ? C22 C23 1.369(6) . ? C23 F23 1.340(5) . ? C23 C24 1.373(7) . ? C24 F24 1.339(5) . ? C24 C25 1.371(7) . ? C25 F25 1.349(5) . ? C25 C26 1.370(6) . ? C26 F26 1.350(5) . ? C31 C36 1.379(6) . ? C31 C32 1.395(6) . ? C32 F32 1.342(5) . ? C32 C33 1.380(6) . ? C33 F33 1.345(6) . ? C33 C34 1.359(7) . ? C34 C35 1.348(8) . ? C34 F34 1.352(5) . ? C35 F35 1.352(6) . ? C35 C36 1.389(7) . ? C36 F36 1.368(5) . ? C41 C42 1.377(6) . ? C41 C46 1.387(6) . ? C42 F42 1.357(5) . ? C42 C43 1.369(6) . ? C43 F43 1.344(5) . ? C43 C44 1.375(7) . ? C44 F44 1.343(5) . ? C44 C45 1.364(7) . ? C45 F45 1.345(5) . ? C45 C46 1.377(6) . ? C46 F46 1.351(5) . ? 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 C1B Si1 C1A 107.4(3) . . ? C1B Si1 C0 121.6(3) . . ? C1A Si1 C0 118.1(3) . . ? C1B Si1 C1 109.9(3) . . ? C1A Si1 C1 102.9(3) . . ? C0 Si1 C1 94.0(2) . . ? C1B Si1 Si2 136.8(2) . . ? C1A Si1 Si2 113.8(3) . . ? C0 Si1 Si2 45.63(15) . . ? C1 Si1 Si2 49.23(17) . . ? C2A Si2 C2B 107.6(3) . . ? C2A Si2 C0 119.2(3) . . ? C2B Si2 C0 119.4(3) . . ? C2A Si2 C1 105.3(3) . . ? C2B Si2 C1 106.1(3) . . ? C0 Si2 C1 96.8(3) . . ? C2A Si2 Si1 117.5(2) . . ? C2B Si2 Si1 133.4(3) . . ? C0 Si2 Si1 45.45(15) . . ? C1 Si2 Si1 52.2(2) . . ? C3C Si3 C3A 104.9(3) . . ? C3C Si3 C3B 109.0(3) . . ? C3A Si3 C3B 106.5(3) . . ? C3C Si3 C0 112.9(3) . . ? C3A Si3 C0 114.9(3) . . ? C3B Si3 C0 108.3(3) . . ? C4C Si4 C4B 109.5(3) . . ? C4C Si4 C4A 106.0(3) . . ? C4B Si4 C4A 104.9(3) . . ? C4C Si4 C0 110.5(2) . . ? C4B Si4 C0 111.5(3) . . ? C4A Si4 C0 114.1(2) . . ? C2 C1 C6 116.4(5) . . ? C2 C1 Si2 116.6(4) . . ? C6 C1 Si2 117.6(4) . . ? C2 C1 Si1 108.6(5) . . ? C6 C1 Si1 112.2(5) . . ? Si2 C1 Si1 78.5(2) . . ? C3 C2 C1 121.8(5) . . ? C4 C3 C2 118.8(5) . . ? C5 C4 C3 121.8(5) . . ? C4 C5 C6 119.1(5) . . ? C5 C6 C1 121.9(5) . . ? Si1 C0 Si2 88.9(2) . . ? Si1 C0 Si4 115.6(2) . . ? Si2 C0 Si4 112.5(2) . . ? Si1 C0 Si3 109.8(2) . . ? Si2 C0 Si3 120.0(2) . . ? Si4 C0 Si3 109.1(2) . . ? C31 B1 C21 112.8(3) . . ? C31 B1 C41 100.9(3) . . ? C21 B1 C41 114.9(3) . . ? C31 B1 C11 114.3(4) . . ? C21 B1 C11 102.7(3) . . ? C41 B1 C11 111.8(3) . . ? C12 C11 C16 112.7(4) . . ? C12 C11 B1 119.7(4) . . ? C16 C11 B1 127.2(4) . . ? F12 C12 C13 115.9(4) . . ? F12 C12 C11 119.0(4) . . ? C13 C12 C11 125.1(4) . . ? F13 C13 C14 120.6(5) . . ? F13 C13 C12 120.5(5) . . ? C14 C13 C12 118.8(5) . . ? F14 C14 C15 120.9(5) . . ? F14 C14 C13 120.5(5) . . ? C15 C14 C13 118.6(5) . . ? C14 C15 C16 120.8(5) . . ? C14 C15 F15 119.4(5) . . ? C16 C15 F15 119.8(5) . . ? F16 C16 C15 114.8(4) . . ? F16 C16 C11 121.4(4) . . ? C15 C16 C11 123.8(4) . . ? C22 C21 C26 112.9(4) . . ? C22 C21 B1 120.8(4) . . ? C26 C21 B1 126.1(4) . . ? F22 C22 C23 116.2(4) . . ? F22 C22 C21 118.9(4) . . ? C23 C22 C21 124.9(4) . . ? F23 C23 C24 119.1(4) . . ? F23 C23 C22 121.5(5) . . ? C24 C23 C22 119.4(4) . . ? F24 C24 C25 120.3(5) . . ? F24 C24 C23 121.1(5) . . ? C25 C24 C23 118.5(4) . . ? F25 C25 C26 120.4(4) . . ? F25 C25 C24 119.6(4) . . ? C26 C25 C24 120.0(4) . . ? F26 C26 C25 114.9(4) . . ? F26 C26 C21 120.8(4) . . ? C25 C26 C21 124.3(4) . . ? C36 C31 C32 112.6(4) . . ? C36 C31 B1 128.8(4) . . ? C32 C31 B1 118.4(4) . . ? F32 C32 C33 115.7(4) . . ? F32 C32 C31 119.5(4) . . ? C33 C32 C31 124.7(5) . . ? F33 C33 C34 120.3(4) . . ? F33 C33 C32 120.8(5) . . ? C34 C33 C32 118.9(5) . . ? C35 C34 F34 120.0(5) . . ? C35 C34 C33 120.0(4) . . ? F34 C34 C33 120.0(5) . . ? C34 C35 F35 121.1(5) . . ? C34 C35 C36 119.7(5) . . ? F35 C35 C36 119.2(5) . . ? F36 C36 C31 120.5(4) . . ? F36 C36 C35 115.3(4) . . ? C31 C36 C35 124.2(5) . . ? C42 C41 C46 112.3(4) . . ? C42 C41 B1 119.0(4) . . ? C46 C41 B1 128.0(4) . . ? F42 C42 C43 114.9(4) . . ? F42 C42 C41 119.2(4) . . ? C43 C42 C41 125.8(4) . . ? F43 C43 C42 121.5(4) . . ? F43 C43 C44 119.7(4) . . ? C42 C43 C44 118.7(4) . . ? F44 C44 C45 120.8(5) . . ? F44 C44 C43 120.1(4) . . ? C45 C44 C43 119.1(4) . . ? F45 C45 C44 120.2(4) . . ? F45 C45 C46 120.3(4) . . ? C44 C45 C46 119.5(4) . . ? F46 C46 C45 114.5(4) . . ? F46 C46 C41 120.9(4) . . ? C45 C46 C41 124.6(4) . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.305 _refine_diff_density_min -0.407 _refine_diff_density_rms 0.068