# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Masaki Shimizu' _publ_contact_author_email SHIMIZU@NPC05.KUIC.KYOTO-U.AC.JP _publ_section_title ; Solid State Structures and Photophysical Properties of (Trimethylsilyl)methyl-substituted Anthracenes and Pyrenes ; _publ_author_address ; Department of Material Chemistry, Graduate School of Engineering, Kyoto University, Kyoto University Katsura, Nishikyo-ku, Kyoto 615-8510, Japan ; #===END _publ_contact_author 'Masaki Shimizu' _publ_contact_author_fax +81-75-383-2445 _publ_contact_author_phone +81-75-383-2444 loop_ _publ_author_name 'Masaki Shimizu' 'Tamejiro Hiyama' 'Kenji Mochida' 'Hironori Tatsumi' # Attachment 'combined CIFs.CIF' data_1a _database_code_depnum_ccdc_archive 'CCDC 662226' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H20 Si' _chemical_formula_weight 264.43 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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 17.266(4) _cell_length_b 7.1904(17) _cell_length_c 25.133(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3120.2(13) _cell_formula_units_Z 8 _cell_measurement_temperature 300(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.126 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1136 _exptl_absorpt_coefficient_mu 0.136 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.9352 _exptl_absorpt_correction_T_max 0.9477 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 300(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 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17759 _diffrn_reflns_av_R_equivalents 0.0272 _diffrn_reflns_av_sigmaI/netI 0.0216 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 27.05 _reflns_number_total 3411 _reflns_number_gt 2530 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0791P)^2^+0.4527P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3411 _refine_ls_number_parameters 175 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0669 _refine_ls_R_factor_gt 0.0496 _refine_ls_wR_factor_ref 0.1415 _refine_ls_wR_factor_gt 0.1288 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 C1 C 0.42237(9) 0.5095(2) 0.67742(6) 0.0475(4) Uani 1 1 d . . . C2 C 0.34359(10) 0.4727(3) 0.69180(7) 0.0573(4) Uani 1 1 d . . . H2 H 0.3120 0.4090 0.6680 0.069 Uiso 1 1 calc R . . C3 C 0.31371(10) 0.5282(3) 0.73923(8) 0.0660(5) Uani 1 1 d . . . H3 H 0.2622 0.5025 0.7472 0.079 Uiso 1 1 calc R . . C4 C 0.35965(11) 0.6240(3) 0.77644(7) 0.0667(5) Uani 1 1 d . . . H4 H 0.3385 0.6610 0.8088 0.080 Uiso 1 1 calc R . . C5 C 0.43466(11) 0.6622(3) 0.76514(7) 0.0613(4) Uani 1 1 d . . . H5 H 0.4647 0.7254 0.7900 0.074 Uiso 1 1 calc R . . C6 C 0.46836(9) 0.6075(2) 0.71596(6) 0.0507(4) Uani 1 1 d . . . C7 C 0.54548(10) 0.6482(2) 0.70430(7) 0.0554(4) Uani 1 1 d . . . H7 H 0.5751 0.7130 0.7290 0.066 Uiso 1 1 calc R . . C8 C 0.57896(10) 0.5943(2) 0.65661(7) 0.0534(4) Uani 1 1 d . . . C9 C 0.65808(11) 0.6364(3) 0.64504(8) 0.0690(5) Uani 1 1 d . . . H9 H 0.6874 0.7006 0.6701 0.083 Uiso 1 1 calc R . . C10 C 0.69136(12) 0.5854(3) 0.59869(9) 0.0804(6) Uani 1 1 d . . . H10 H 0.7430 0.6138 0.5921 0.096 Uiso 1 1 calc R . . C11 C 0.64735(13) 0.4887(3) 0.56026(9) 0.0782(6) Uani 1 1 d . . . H11 H 0.6704 0.4535 0.5284 0.094 Uiso 1 1 calc R . . C12 C 0.57154(11) 0.4463(3) 0.56922(7) 0.0640(5) Uani 1 1 d . . . H12 H 0.5437 0.3834 0.5431 0.077 Uiso 1 1 calc R . . C13 C 0.53384(9) 0.4962(2) 0.61780(6) 0.0497(4) Uani 1 1 d . . . C14 C 0.45492(9) 0.4552(2) 0.62819(6) 0.0470(4) Uani 1 1 d . . . C15 C 0.40631(9) 0.3555(3) 0.58727(6) 0.0530(4) Uani 1 1 d . . . H15A H 0.4248 0.3916 0.5523 0.064 Uiso 1 1 calc R . . H15B H 0.3536 0.4007 0.5905 0.064 Uiso 1 1 calc R . . C16 C 0.36688(14) 0.0097(3) 0.65493(8) 0.0806(6) Uani 1 1 d . . . H16A H 0.3191 0.0714 0.6632 0.121 Uiso 1 1 calc R . . H16B H 0.4043 0.0364 0.6821 0.121 Uiso 1 1 calc R . . H16C H 0.3583 -0.1221 0.6532 0.121 Uiso 1 1 calc R . . C17 C 0.33510(14) 0.0206(4) 0.53611(11) 0.1007(8) Uani 1 1 d . . . H17A H 0.3349 -0.1126 0.5334 0.151 Uiso 1 1 calc R . . H17B H 0.3514 0.0734 0.5029 0.151 Uiso 1 1 calc R . . H17C H 0.2839 0.0635 0.5445 0.151 Uiso 1 1 calc R . . C18 C 0.50126(13) -0.0064(3) 0.57901(10) 0.0816(6) Uani 1 1 d . . . H18A H 0.5349 0.0313 0.6074 0.122 Uiso 1 1 calc R . . H18B H 0.5216 0.0375 0.5458 0.122 Uiso 1 1 calc R . . H18C H 0.4979 -0.1396 0.5782 0.122 Uiso 1 1 calc R . . Si1 Si 0.40345(3) 0.09339(7) 0.589833(19) 0.05674(19) 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 C1 0.0473(8) 0.0444(8) 0.0506(9) 0.0023(7) -0.0067(7) 0.0055(7) C2 0.0464(9) 0.0621(10) 0.0636(11) -0.0057(8) -0.0065(7) 0.0050(8) C3 0.0496(9) 0.0759(12) 0.0726(12) -0.0059(10) 0.0027(8) 0.0070(9) C4 0.0662(11) 0.0728(13) 0.0609(11) -0.0109(9) 0.0059(9) 0.0097(9) C5 0.0663(11) 0.0593(10) 0.0583(10) -0.0091(8) -0.0063(8) 0.0014(9) C6 0.0526(9) 0.0467(9) 0.0526(9) -0.0010(7) -0.0057(7) 0.0040(7) C7 0.0557(10) 0.0541(9) 0.0563(9) 0.0003(7) -0.0107(7) -0.0059(8) C8 0.0514(9) 0.0506(9) 0.0583(10) 0.0096(7) -0.0056(7) -0.0013(7) C9 0.0547(10) 0.0789(13) 0.0733(12) 0.0077(10) -0.0040(9) -0.0119(9) C10 0.0563(12) 0.0972(17) 0.0877(15) 0.0101(12) 0.0094(11) -0.0115(11) C11 0.0692(12) 0.0962(16) 0.0690(13) 0.0072(11) 0.0175(10) -0.0045(11) C12 0.0682(11) 0.0694(12) 0.0542(10) 0.0064(8) 0.0030(9) -0.0031(9) C13 0.0517(9) 0.0489(9) 0.0485(9) 0.0097(7) -0.0037(7) 0.0011(7) C14 0.0493(9) 0.0446(8) 0.0471(8) 0.0053(6) -0.0082(7) 0.0038(6) C15 0.0504(9) 0.0635(10) 0.0450(8) 0.0016(7) -0.0070(7) 0.0032(7) C16 0.0897(15) 0.0713(13) 0.0810(15) 0.0070(11) 0.0173(12) -0.0074(12) C17 0.0911(17) 0.111(2) 0.1000(18) -0.0349(15) -0.0231(14) -0.0182(15) C18 0.0793(14) 0.0749(14) 0.0906(15) 0.0015(11) 0.0119(11) 0.0149(11) Si1 0.0548(3) 0.0607(3) 0.0547(3) -0.0073(2) -0.0016(2) -0.0048(2) _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 C1 C14 1.414(2) . ? C1 C2 1.432(2) . ? C1 C6 1.437(2) . ? C2 C3 1.359(3) . ? C2 H2 0.9300 . ? C3 C4 1.407(3) . ? C3 H3 0.9300 . ? C4 C5 1.354(3) . ? C4 H4 0.9300 . ? C5 C6 1.422(2) . ? C5 H5 0.9300 . ? C6 C7 1.395(2) . ? C7 C8 1.386(2) . ? C7 H7 0.9300 . ? C8 C9 1.429(2) . ? C8 C13 1.434(2) . ? C9 C10 1.350(3) . ? C9 H9 0.9300 . ? C10 C11 1.412(3) . ? C10 H10 0.9300 . ? C11 C12 1.363(3) . ? C11 H11 0.9300 . ? C12 C13 1.430(2) . ? C12 H12 0.9300 . ? C13 C14 1.418(2) . ? C14 C15 1.508(2) . ? C15 Si1 1.887(2) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 Si1 1.854(2) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 Si1 1.868(2) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 Si1 1.855(2) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? 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 C14 C1 C2 123.18(15) . . ? C14 C1 C6 120.38(14) . . ? C2 C1 C6 116.44(15) . . ? C3 C2 C1 121.86(16) . . ? C3 C2 H2 119.1 . . ? C1 C2 H2 119.1 . . ? C2 C3 C4 120.86(17) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? C5 C4 C3 119.96(17) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C5 C6 121.17(16) . . ? C4 C5 H5 119.4 . . ? C6 C5 H5 119.4 . . ? C7 C6 C5 121.02(15) . . ? C7 C6 C1 119.26(15) . . ? C5 C6 C1 119.71(15) . . ? C8 C7 C6 121.41(15) . . ? C8 C7 H7 119.3 . . ? C6 C7 H7 119.3 . . ? C7 C8 C9 121.01(17) . . ? C7 C8 C13 119.96(15) . . ? C9 C8 C13 119.03(16) . . ? C10 C9 C8 121.66(19) . . ? C10 C9 H9 119.2 . . ? C8 C9 H9 119.2 . . ? C9 C10 C11 119.67(19) . . ? C9 C10 H10 120.2 . . ? C11 C10 H10 120.2 . . ? C12 C11 C10 120.95(19) . . ? C12 C11 H11 119.5 . . ? C10 C11 H11 119.5 . . ? C11 C12 C13 121.48(19) . . ? C11 C12 H12 119.3 . . ? C13 C12 H12 119.3 . . ? C14 C13 C12 122.85(15) . . ? C14 C13 C8 119.94(15) . . ? C12 C13 C8 117.21(16) . . ? C1 C14 C13 119.04(14) . . ? C1 C14 C15 120.44(14) . . ? C13 C14 C15 120.51(14) . . ? C14 C15 Si1 117.77(11) . . ? C14 C15 H15A 107.9 . . ? Si1 C15 H15A 107.9 . . ? C14 C15 H15B 107.9 . . ? Si1 C15 H15B 107.9 . . ? H15A C15 H15B 107.2 . . ? Si1 C16 H16A 109.5 . . ? Si1 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? Si1 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? Si1 C17 H17A 109.5 . . ? Si1 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? Si1 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Si1 C18 H18A 109.5 . . ? Si1 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si1 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C16 Si1 C18 108.30(11) . . ? C16 Si1 C17 109.38(12) . . ? C18 Si1 C17 111.14(12) . . ? C16 Si1 C15 111.30(9) . . ? C18 Si1 C15 110.95(10) . . ? C17 Si1 C15 105.77(11) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.05 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.343 _refine_diff_density_min -0.168 _refine_diff_density_rms 0.046 #===END data_1b _database_code_depnum_ccdc_archive 'CCDC 662227' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H30 Si2' _chemical_formula_weight 350.64 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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.4707(9) _cell_length_b 6.2382(5) _cell_length_c 14.2962(11) _cell_angle_alpha 90.00 _cell_angle_beta 111.4620(10) _cell_angle_gamma 90.00 _cell_volume 1035.05(14) _cell_formula_units_Z 2 _cell_measurement_temperature 300(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.125 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 380 _exptl_absorpt_coefficient_mu 0.172 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.9188 _exptl_absorpt_correction_T_max 0.9343 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 300(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 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5986 _diffrn_reflns_av_R_equivalents 0.0186 _diffrn_reflns_av_sigmaI/netI 0.0205 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.75 _diffrn_reflns_theta_max 26.99 _reflns_number_total 2232 _reflns_number_gt 1993 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0554P)^2^+0.1958P] 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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.046(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 2232 _refine_ls_number_parameters 113 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0406 _refine_ls_R_factor_gt 0.0370 _refine_ls_wR_factor_ref 0.1042 _refine_ls_wR_factor_gt 0.1007 _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_restrained_S_all 1.092 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 C1 C 0.41488(10) 0.0494(2) 0.40584(9) 0.0396(3) Uani 1 1 d . . . C2 C 0.33222(12) 0.1097(3) 0.30985(11) 0.0505(3) Uani 1 1 d . . . H2 H 0.2664 0.0263 0.2814 0.061 Uiso 1 1 calc R . . C3 C 0.34648(14) 0.2834(3) 0.25914(12) 0.0579(4) Uani 1 1 d . . . H3 H 0.2911 0.3167 0.1967 0.070 Uiso 1 1 calc R . . C4 C 0.44424(14) 0.4141(3) 0.30000(12) 0.0566(4) Uani 1 1 d . . . H4 H 0.4532 0.5341 0.2650 0.068 Uiso 1 1 calc R . . C5 C 0.52557(12) 0.3650(2) 0.39061(12) 0.0489(3) Uani 1 1 d . . . H5 H 0.5898 0.4532 0.4166 0.059 Uiso 1 1 calc R . . C6 C 0.51595(11) 0.1819(2) 0.44769(10) 0.0392(3) Uani 1 1 d . . . C7 C 0.60084(10) 0.1317(2) 0.54184(10) 0.0390(3) Uani 1 1 d . . . C8 C 0.70962(11) 0.2642(2) 0.58455(10) 0.0443(3) Uani 1 1 d . . . H8A H 0.7343 0.2644 0.6572 0.053 Uiso 1 1 calc R . . H8B H 0.6919 0.4110 0.5618 0.053 Uiso 1 1 calc R . . C9 C 0.96944(14) 0.2727(3) 0.64395(14) 0.0700(5) Uani 1 1 d . . . H9A H 0.9735 0.2331 0.7101 0.105 Uiso 1 1 calc R . . H9B H 0.9708 0.4260 0.6389 0.105 Uiso 1 1 calc R . . H9C H 1.0341 0.2131 0.6318 0.105 Uiso 1 1 calc R . . C10 C 0.83718(14) -0.1317(3) 0.54681(13) 0.0604(4) Uani 1 1 d . . . H10A H 0.8952 -0.1777 0.5218 0.091 Uiso 1 1 calc R . . H10B H 0.7634 -0.1853 0.5038 0.091 Uiso 1 1 calc R . . H10C H 0.8550 -0.1858 0.6137 0.091 Uiso 1 1 calc R . . C11 C 0.81821(14) 0.2686(3) 0.42206(12) 0.0603(4) Uani 1 1 d . . . H11A H 0.8799 0.2133 0.4041 0.090 Uiso 1 1 calc R . . H11B H 0.8212 0.4224 0.4232 0.090 Uiso 1 1 calc R . . H11C H 0.7458 0.2224 0.3736 0.090 Uiso 1 1 calc R . . Si1 Si 0.83318(3) 0.16735(6) 0.54888(3) 0.04245(16) 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 C1 0.0377(6) 0.0431(7) 0.0419(6) -0.0040(5) 0.0191(5) 0.0005(5) C2 0.0456(7) 0.0596(9) 0.0458(7) -0.0007(7) 0.0162(6) -0.0014(6) C3 0.0550(8) 0.0700(10) 0.0476(8) 0.0122(7) 0.0173(7) 0.0097(7) C4 0.0588(8) 0.0536(9) 0.0651(9) 0.0186(7) 0.0318(7) 0.0097(7) C5 0.0446(7) 0.0432(7) 0.0648(9) 0.0053(6) 0.0269(7) 0.0007(6) C6 0.0381(6) 0.0374(6) 0.0478(7) -0.0013(5) 0.0223(5) 0.0015(5) C7 0.0363(6) 0.0382(6) 0.0466(7) -0.0066(5) 0.0202(5) -0.0022(5) C8 0.0429(7) 0.0407(7) 0.0506(7) -0.0081(6) 0.0185(6) -0.0063(5) C9 0.0446(8) 0.0800(12) 0.0735(11) -0.0071(10) 0.0073(7) -0.0106(8) C10 0.0657(10) 0.0465(8) 0.0761(11) -0.0020(7) 0.0343(9) 0.0053(7) C11 0.0582(9) 0.0676(10) 0.0608(9) 0.0065(8) 0.0287(7) 0.0021(8) Si1 0.0356(2) 0.0425(2) 0.0481(2) -0.00147(14) 0.01408(16) -0.00366(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 C1 C7 1.4078(18) 3_656 ? C1 C2 1.4325(19) . ? C1 C6 1.4414(18) . ? C2 C3 1.351(2) . ? C2 H2 0.9300 . ? C3 C4 1.404(2) . ? C3 H3 0.9300 . ? C4 C5 1.356(2) . ? C4 H4 0.9300 . ? C5 C6 1.4342(18) . ? C5 H5 0.9300 . ? C6 C7 1.4099(19) . ? C7 C1 1.4078(18) 3_656 ? C7 C8 1.5130(17) . ? C8 Si1 1.8905(13) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 Si1 1.8645(16) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 Si1 1.8665(17) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 Si1 1.8637(16) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? 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 C7 C1 C2 121.90(12) 3_656 . ? C7 C1 C6 120.68(12) 3_656 . ? C2 C1 C6 117.41(12) . . ? C3 C2 C1 122.33(14) . . ? C3 C2 H2 118.8 . . ? C1 C2 H2 118.8 . . ? C2 C3 C4 120.47(14) . . ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? C5 C4 C3 119.90(14) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C5 C6 122.30(14) . . ? C4 C5 H5 118.9 . . ? C6 C5 H5 118.9 . . ? C7 C6 C5 122.01(12) . . ? C7 C6 C1 120.41(11) . . ? C5 C6 C1 117.58(12) . . ? C1 C7 C6 118.91(11) 3_656 . ? C1 C7 C8 120.16(12) 3_656 . ? C6 C7 C8 120.88(12) . . ? C7 C8 Si1 114.56(9) . . ? C7 C8 H8A 108.6 . . ? Si1 C8 H8A 108.6 . . ? C7 C8 H8B 108.6 . . ? Si1 C8 H8B 108.6 . . ? H8A C8 H8B 107.6 . . ? Si1 C9 H9A 109.5 . . ? Si1 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? Si1 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? Si1 C10 H10A 109.5 . . ? Si1 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? Si1 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? Si1 C11 H11A 109.5 . . ? Si1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? Si1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C11 Si1 C9 109.26(9) . . ? C11 Si1 C10 108.49(8) . . ? C9 Si1 C10 109.95(9) . . ? C11 Si1 C8 110.65(7) . . ? C9 Si1 C8 107.83(8) . . ? C10 Si1 C8 110.65(7) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 26.99 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.253 _refine_diff_density_min -0.263 _refine_diff_density_rms 0.050 # Attachment 'revised cif of 2c.CIF' data_3tm _database_code_depnum_ccdc_archive 'CCDC 662228' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H50 Si4' _chemical_formula_weight 547.08 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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.524(3) _cell_length_b 10.663(3) _cell_length_c 12.834(3) _cell_angle_alpha 90.00 _cell_angle_beta 109.495(4) _cell_angle_gamma 90.00 _cell_volume 1744.7(8) _cell_formula_units_Z 2 _cell_measurement_temperature 300(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.50 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.041 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 596 _exptl_absorpt_coefficient_mu 0.188 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.9119 _exptl_absorpt_correction_T_max 0.9119 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 300(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 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9289 _diffrn_reflns_av_R_equivalents 0.0196 _diffrn_reflns_av_sigmaI/netI 0.0213 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.49 _diffrn_reflns_theta_max 25.50 _reflns_number_total 3243 _reflns_number_gt 2793 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _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. The simu restraint was applied to C(14), C(15), and C(16) for refinement of the disorders. ; _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^)+(0.1570P)^2^+0.4643P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3243 _refine_ls_number_parameters 170 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.0768 _refine_ls_R_factor_gt 0.0704 _refine_ls_wR_factor_ref 0.2317 _refine_ls_wR_factor_gt 0.2238 _refine_ls_goodness_of_fit_ref 1.127 _refine_ls_restrained_S_all 1.204 _refine_ls_shift/su_max 0.039 _refine_ls_shift/su_mean 0.004 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 C1 C 0.96227(18) 0.5661(2) 0.3559(2) 0.0440(6) Uani 1 1 d . . . C2 C 0.90108(19) 0.5321(2) 0.2462(2) 0.0464(6) Uani 1 1 d . . . C3 C 0.84830(19) 0.4179(3) 0.2306(2) 0.0489(6) Uani 1 1 d . . . H3 H 0.8072 0.3964 0.1590 0.059 Uiso 1 1 calc R . . C4 C 0.85287(19) 0.3341(2) 0.3146(2) 0.0466(6) Uani 1 1 d . . . C5 C 0.91407(18) 0.3665(2) 0.4240(2) 0.0446(6) Uani 1 1 d . . . C6 C 0.96904(17) 0.4833(2) 0.44452(19) 0.0410(5) Uani 1 1 d . . . C7 C 0.9231(2) 0.2864(2) 0.5168(2) 0.0528(7) Uani 1 1 d . . . H7 H 0.8883 0.2098 0.5048 0.063 Uiso 1 1 calc R . . C8 C 1.0195(2) 0.6808(3) 0.3796(2) 0.0519(6) Uani 1 1 d . . . H8 H 1.0171 0.7345 0.3217 0.062 Uiso 1 1 calc R . . C9 C 0.8893(2) 0.6148(3) 0.1479(2) 0.0533(7) Uani 1 1 d . . . H9A H 0.8766 0.5616 0.0835 0.064 Uiso 1 1 calc R . . H9B H 0.9555 0.6574 0.1596 0.064 Uiso 1 1 calc R . . C10 C 0.8219(3) 0.8760(4) 0.2081(4) 0.0849(11) Uani 1 1 d . . . H10A H 0.7681 0.9388 0.1849 0.127 Uiso 1 1 calc R . . H10B H 0.8865 0.9093 0.2042 0.127 Uiso 1 1 calc R . . H10C H 0.8312 0.8515 0.2827 0.127 Uiso 1 1 calc R . . C11 C 0.7558(4) 0.7870(4) -0.0304(3) 0.0866(12) Uani 1 1 d . . . H11A H 0.7465 0.7144 -0.0769 0.130 Uiso 1 1 calc R . . H11B H 0.8139 0.8355 -0.0354 0.130 Uiso 1 1 calc R . . H11C H 0.6933 0.8372 -0.0541 0.130 Uiso 1 1 calc R . . C12 C 0.6620(3) 0.6673(4) 0.1316(3) 0.0752(9) Uani 1 1 d . . . H12A H 0.6777 0.6362 0.2056 0.113 Uiso 1 1 calc R . . H12B H 0.6377 0.5997 0.0800 0.113 Uiso 1 1 calc R . . H12C H 0.6084 0.7304 0.1175 0.113 Uiso 1 1 calc R . . C13 C 0.7918(2) 0.2139(3) 0.2877(3) 0.0543(7) Uani 1 1 d . . . H13A H 0.8311 0.1491 0.3373 0.065 Uiso 1 1 calc R . . H13B H 0.7855 0.1891 0.2131 0.065 Uiso 1 1 calc R . . C14 C 0.6489(5) 0.3439(6) 0.4004(5) 0.132(2) Uani 1 1 d U . . H14A H 0.6908 0.4148 0.3955 0.198 Uiso 1 1 calc R . . H14B H 0.6749 0.3096 0.4737 0.198 Uiso 1 1 calc R . . H14C H 0.5774 0.3700 0.3844 0.198 Uiso 1 1 calc R . . C15 C 0.5640(6) 0.2715(8) 0.1663(6) 0.157(3) Uani 1 1 d U . . H15A H 0.5561 0.2059 0.1129 0.235 Uiso 1 1 calc R . . H15B H 0.5900 0.3457 0.1420 0.235 Uiso 1 1 calc R . . H15C H 0.4971 0.2891 0.1741 0.235 Uiso 1 1 calc R . . C16 C 0.6277(6) 0.0743(8) 0.3561(7) 0.169(3) Uani 1 1 d U . . H16A H 0.5744 0.0880 0.3890 0.253 Uiso 1 1 calc R . . H16B H 0.6904 0.0444 0.4114 0.253 Uiso 1 1 calc R . . H16C H 0.6038 0.0132 0.2982 0.253 Uiso 1 1 calc R . . Si1 Si 0.78253(6) 0.73677(8) 0.11562(7) 0.0540(3) Uani 1 1 d . . . Si2 Si 0.65573(7) 0.22199(8) 0.29853(8) 0.0639(4) 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 C1 0.0363(11) 0.0443(13) 0.0535(13) 0.0002(10) 0.0178(10) 0.0007(10) C2 0.0404(12) 0.0477(14) 0.0536(14) 0.0007(11) 0.0191(10) 0.0028(10) C3 0.0428(13) 0.0496(14) 0.0533(14) -0.0084(11) 0.0148(10) -0.0005(10) C4 0.0400(12) 0.0403(13) 0.0597(14) -0.0060(10) 0.0170(11) 0.0002(10) C5 0.0367(11) 0.0401(13) 0.0572(14) -0.0020(10) 0.0161(10) -0.0014(9) C6 0.0325(11) 0.0370(12) 0.0559(13) -0.0013(9) 0.0178(9) -0.0002(9) C7 0.0474(14) 0.0397(13) 0.0687(17) 0.0041(11) 0.0160(12) -0.0101(10) C8 0.0485(14) 0.0468(14) 0.0605(15) 0.0112(12) 0.0183(12) -0.0039(11) C9 0.0504(14) 0.0589(16) 0.0528(14) 0.0018(12) 0.0200(11) -0.0011(12) C10 0.083(2) 0.063(2) 0.107(3) -0.0122(19) 0.030(2) -0.0005(18) C11 0.088(3) 0.092(3) 0.076(2) 0.032(2) 0.0216(19) 0.005(2) C12 0.0556(17) 0.079(2) 0.094(2) 0.0122(19) 0.0282(16) -0.0019(16) C13 0.0494(15) 0.0460(15) 0.0636(16) -0.0084(11) 0.0136(13) -0.0061(11) C14 0.104(3) 0.149(4) 0.152(4) -0.033(3) 0.056(3) 0.008(3) C15 0.127(4) 0.191(5) 0.141(4) 0.003(4) 0.030(3) 0.026(4) C16 0.154(4) 0.152(5) 0.222(5) 0.028(4) 0.091(4) -0.017(4) Si1 0.0516(5) 0.0522(5) 0.0586(5) 0.0081(3) 0.0189(4) -0.0010(3) Si2 0.0477(5) 0.0592(6) 0.0812(7) 0.0010(4) 0.0168(4) -0.0083(3) _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 C1 C6 1.418(3) . ? C1 C2 1.422(4) . ? C1 C8 1.425(4) . ? C2 C3 1.392(4) . ? C2 C9 1.503(4) . ? C3 C4 1.385(4) . ? C3 H3 0.9300 . ? C4 C5 1.414(4) . ? C4 C13 1.501(4) . ? C5 C6 1.429(3) . ? C5 C7 1.438(4) . ? C6 C6 1.435(5) 3_766 ? C7 C8 1.342(4) 3_766 ? C7 H7 0.9300 . ? C8 C7 1.342(4) 3_766 ? C8 H8 0.9300 . ? C9 Si1 1.884(3) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 Si1 1.863(4) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 Si1 1.865(4) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 Si1 1.863(3) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 Si2 1.893(3) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 Si2 1.869(6) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 Si2 1.814(7) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 Si2 1.832(7) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? 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 C6 C1 C2 119.7(2) . . ? C6 C1 C8 118.6(2) . . ? C2 C1 C8 121.7(2) . . ? C3 C2 C1 117.8(2) . . ? C3 C2 C9 119.2(2) . . ? C1 C2 C9 123.1(2) . . ? C4 C3 C2 124.4(2) . . ? C4 C3 H3 117.8 . . ? C2 C3 H3 117.8 . . ? C3 C4 C5 118.3(2) . . ? C3 C4 C13 119.6(2) . . ? C5 C4 C13 122.1(2) . . ? C4 C5 C6 119.5(2) . . ? C4 C5 C7 122.5(2) . . ? C6 C5 C7 118.0(2) . . ? C1 C6 C5 120.3(2) . . ? C1 C6 C6 120.1(3) . 3_766 ? C5 C6 C6 119.6(3) . 3_766 ? C8 C7 C5 121.8(2) 3_766 . ? C8 C7 H7 119.1 3_766 . ? C5 C7 H7 119.1 . . ? C7 C8 C1 121.9(2) 3_766 . ? C7 C8 H8 119.1 3_766 . ? C1 C8 H8 119.1 . . ? C2 C9 Si1 116.64(18) . . ? C2 C9 H9A 108.1 . . ? Si1 C9 H9A 108.1 . . ? C2 C9 H9B 108.1 . . ? Si1 C9 H9B 108.1 . . ? H9A C9 H9B 107.3 . . ? Si1 C10 H10A 109.5 . . ? Si1 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? Si1 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? Si1 C11 H11A 109.5 . . ? Si1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? Si1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? Si1 C12 H12A 109.5 . . ? Si1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? Si1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C4 C13 Si2 114.75(19) . . ? C4 C13 H13A 108.6 . . ? Si2 C13 H13A 108.6 . . ? C4 C13 H13B 108.6 . . ? Si2 C13 H13B 108.6 . . ? H13A C13 H13B 107.6 . . ? Si2 C14 H14A 109.5 . . ? Si2 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? Si2 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? Si2 C15 H15A 109.5 . . ? Si2 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? Si2 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? Si2 C16 H16A 109.5 . . ? Si2 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? Si2 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 Si1 C11 109.99(19) . . ? C12 Si1 C10 108.70(19) . . ? C11 Si1 C10 109.2(2) . . ? C12 Si1 C9 109.64(16) . . ? C11 Si1 C9 107.26(17) . . ? C10 Si1 C9 112.01(16) . . ? C15 Si2 C16 117.3(4) . . ? C15 Si2 C14 105.9(3) . . ? C16 Si2 C14 104.5(3) . . ? C15 Si2 C13 108.9(3) . . ? C16 Si2 C13 109.1(3) . . ? C14 Si2 C13 111.1(2) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.811 _refine_diff_density_min -0.518 _refine_diff_density_rms 0.075