# 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 'Ben Tang.' 'Yongqiang Dong.' 'Yuping Dong.' 'Matthias Haubler' 'Hoi-Sing Kwok.' 'Jacky W.Y. Lam' 'Zhen Li.' 'Yunqi Liu.' 'Yi Luo.' 'Baoxiu Mi.' 'Zhigang Shuai.' 'Daoben Zhu.' _publ_contact_author_name 'Prof Ben Zhong Tang' _publ_contact_author_address ; Department of Chemistry The Hong Kong University of Science & Technology Clear Water Bay Kowloon Hong Kong CHINA ; _publ_contact_author_email TANGBENZ@UST.HK _publ_requested_journal 'Chemical Communications' _publ_section_title ; Making silole photovoltaically active by attaching carbazolyl donor groups to the silolyl acceptor core ; data_tang20 _database_code_depnum_ccdc_archive 'CCDC 270218' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C53 H39 N Si' _chemical_formula_weight 717.94 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' N N 0.0061 0.0033 '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 Cc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 14.3168(12) _cell_length_b 14.7242(12) _cell_length_c 18.7652(15) _cell_angle_alpha 90.00 _cell_angle_beta 102.536(2) _cell_angle_gamma 90.00 _cell_volume 3861.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 1124 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 18.73 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.235 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1512 _exptl_absorpt_coefficient_mu 0.100 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.80 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9454 _diffrn_reflns_av_R_equivalents 0.0537 _diffrn_reflns_av_sigmaI/netI 0.0804 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5093 _reflns_number_gt 3971 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0385P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.07(16) _refine_ls_number_reflns 5093 _refine_ls_number_parameters 496 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0776 _refine_ls_R_factor_gt 0.0554 _refine_ls_wR_factor_ref 0.0994 _refine_ls_wR_factor_gt 0.0928 _refine_ls_goodness_of_fit_ref 0.996 _refine_ls_restrained_S_all 0.996 _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 Si1 Si 0.72712(8) 0.34464(7) 0.44789(6) 0.0262(3) Uani 1 1 d . . . N1 N 0.7176(2) 0.7974(2) 0.3383(2) 0.0361(9) Uani 1 1 d . . . C1 C 0.8553(3) 0.3174(3) 0.4902(2) 0.0273(10) Uani 1 1 d . . . C2 C 0.8860(3) 0.2270(3) 0.4943(2) 0.0324(10) Uani 1 1 d . . . H2A H 0.8439 0.1813 0.4701 0.039 Uiso 1 1 calc R . . C3 C 0.9756(3) 0.2027(3) 0.5327(3) 0.0412(12) Uani 1 1 d . . . H3A H 0.9947 0.1408 0.5342 0.049 Uiso 1 1 calc R . . C4 C 1.0380(3) 0.2675(3) 0.5690(3) 0.0450(13) Uani 1 1 d . . . H4A H 1.0993 0.2506 0.5966 0.054 Uiso 1 1 calc R . . C5 C 1.0093(3) 0.3577(3) 0.5644(2) 0.0400(11) Uani 1 1 d . . . H5A H 1.0515 0.4031 0.5888 0.048 Uiso 1 1 calc R . . C6 C 0.9205(3) 0.3820(3) 0.5249(2) 0.0349(11) Uani 1 1 d . . . H6A H 0.9032 0.4444 0.5212 0.042 Uiso 1 1 calc R . . C10 C 0.6437(3) 0.3145(3) 0.5088(2) 0.0260(9) Uani 1 1 d . . . C11 C 0.6320(3) 0.3677(3) 0.5731(2) 0.0272(10) Uani 1 1 d . . . C12 C 0.7078(3) 0.4194(3) 0.6115(2) 0.0324(10) Uani 1 1 d . . . H12A H 0.7670 0.4190 0.5964 0.039 Uiso 1 1 calc R . . C13 C 0.6990(3) 0.4714(3) 0.6711(2) 0.0382(11) Uani 1 1 d . . . H13A H 0.7521 0.5054 0.6967 0.046 Uiso 1 1 calc R . . C14 C 0.6132(3) 0.4738(3) 0.6934(2) 0.0360(11) Uani 1 1 d . . . H14A H 0.6071 0.5091 0.7345 0.043 Uiso 1 1 calc R . . C15 C 0.5376(3) 0.4251(3) 0.6559(2) 0.0359(11) Uani 1 1 d . . . H15A H 0.4783 0.4273 0.6707 0.043 Uiso 1 1 calc R . . C16 C 0.5458(3) 0.3723(3) 0.5965(2) 0.0327(10) Uani 1 1 d . . . H16A H 0.4920 0.3387 0.5712 0.039 Uiso 1 1 calc R . . C20 C 0.5946(3) 0.2400(3) 0.4799(2) 0.0248(9) Uani 1 1 d . . . C21 C 0.5294(3) 0.1893(2) 0.5177(2) 0.0273(10) Uani 1 1 d . . . C22 C 0.4309(3) 0.1877(3) 0.4919(2) 0.0290(10) Uani 1 1 d . . . H22A H 0.4028 0.2160 0.4468 0.035 Uiso 1 1 calc R . . C23 C 0.3738(3) 0.1442(3) 0.5326(2) 0.0374(11) Uani 1 1 d . . . H23A H 0.3063 0.1439 0.5156 0.045 Uiso 1 1 calc R . . C24 C 0.4139(3) 0.1017(3) 0.5971(2) 0.0403(12) Uani 1 1 d . . . H24A H 0.3738 0.0723 0.6243 0.048 Uiso 1 1 calc R . . C25 C 0.5116(3) 0.1013(3) 0.6228(2) 0.0397(12) Uani 1 1 d . . . H25A H 0.5393 0.0715 0.6672 0.048 Uiso 1 1 calc R . . C26 C 0.5687(3) 0.1450(3) 0.5828(2) 0.0317(10) Uani 1 1 d . . . H26A H 0.6362 0.1448 0.6002 0.038 Uiso 1 1 calc R . . C30 C 0.6120(3) 0.2071(2) 0.4077(2) 0.0246(9) Uani 1 1 d . . . C31 C 0.5566(3) 0.1296(3) 0.3697(2) 0.0306(10) Uani 1 1 d . . . C32 C 0.5598(3) 0.0437(3) 0.4006(2) 0.0276(10) Uani 1 1 d . . . H32A H 0.5946 0.0347 0.4493 0.033 Uiso 1 1 calc R . . C33 C 0.5130(3) -0.0291(3) 0.3616(2) 0.0313(10) Uani 1 1 d . . . H33A H 0.5156 -0.0873 0.3838 0.038 Uiso 1 1 calc R . . C34 C 0.4633(3) -0.0176(3) 0.2916(2) 0.0339(10) Uani 1 1 d . . . H34A H 0.4327 -0.0680 0.2646 0.041 Uiso 1 1 calc R . . C35 C 0.4574(3) 0.0684(3) 0.2596(2) 0.0387(11) Uani 1 1 d . . . H35A H 0.4212 0.0769 0.2113 0.046 Uiso 1 1 calc R . . C36 C 0.5038(3) 0.1410(3) 0.2980(2) 0.0334(10) Uani 1 1 d . . . H36A H 0.5000 0.1992 0.2757 0.040 Uiso 1 1 calc R . . C40 C 0.6777(3) 0.2535(2) 0.3812(2) 0.0240(9) Uani 1 1 d . . . C41 C 0.7163(3) 0.2297(3) 0.3159(2) 0.0277(10) Uani 1 1 d . . . C42 C 0.7377(3) 0.1413(3) 0.2995(2) 0.0407(11) Uani 1 1 d . . . H42A H 0.7253 0.0929 0.3297 0.049 Uiso 1 1 calc R . . C43 C 0.7767(3) 0.1227(3) 0.2403(3) 0.0436(12) Uani 1 1 d . . . H43A H 0.7902 0.0617 0.2294 0.052 Uiso 1 1 calc R . . C44 C 0.7964(3) 0.1925(3) 0.1964(3) 0.0421(12) Uani 1 1 d . . . H44A H 0.8252 0.1799 0.1564 0.051 Uiso 1 1 calc R . . C45 C 0.7742(3) 0.2796(3) 0.2111(3) 0.0514(14) Uani 1 1 d . . . H45A H 0.7860 0.3276 0.1804 0.062 Uiso 1 1 calc R . . C46 C 0.7346(3) 0.2985(3) 0.2704(2) 0.0426(12) Uani 1 1 d . . . H46A H 0.7198 0.3595 0.2802 0.051 Uiso 1 1 calc R . . C51 C 0.7063(3) 0.4649(2) 0.4151(2) 0.0272(10) Uani 1 1 d . . . C52 C 0.7697(3) 0.5128(3) 0.3829(2) 0.0312(10) Uani 1 1 d . . . H52A H 0.8289 0.4858 0.3799 0.037 Uiso 1 1 calc R . . C53 C 0.7482(3) 0.5990(3) 0.3552(2) 0.0309(10) Uani 1 1 d . . . H53A H 0.7923 0.6298 0.3325 0.037 Uiso 1 1 calc R . . C54 C 0.6640(3) 0.6413(3) 0.3599(2) 0.0306(10) Uani 1 1 d . . . C55 C 0.6005(3) 0.5947(3) 0.3929(2) 0.0387(11) Uani 1 1 d . . . H55A H 0.5422 0.6227 0.3972 0.046 Uiso 1 1 calc R . . C56 C 0.6212(3) 0.5080(3) 0.4196(2) 0.0350(11) Uani 1 1 d . . . H56A H 0.5765 0.4771 0.4416 0.042 Uiso 1 1 calc R . . C57 C 0.6375(3) 0.7340(3) 0.3264(3) 0.0390(11) Uani 1 1 d . . . H57A H 0.6125 0.7267 0.2733 0.047 Uiso 1 1 calc R . . H57B H 0.5857 0.7600 0.3475 0.047 Uiso 1 1 calc R . . C61 C 0.7746(3) 0.8156(3) 0.2901(2) 0.0333(11) Uani 1 1 d . . . C62 C 0.7738(3) 0.7766(3) 0.2219(2) 0.0370(11) Uani 1 1 d . . . H62A H 0.7283 0.7312 0.2021 0.044 Uiso 1 1 calc R . . C63 C 0.8409(3) 0.8057(3) 0.1843(2) 0.0393(11) Uani 1 1 d . . . H63A H 0.8406 0.7807 0.1376 0.047 Uiso 1 1 calc R . . C64 C 0.9086(3) 0.8705(3) 0.2129(3) 0.0408(12) Uani 1 1 d . . . H64A H 0.9545 0.8885 0.1860 0.049 Uiso 1 1 calc R . . C65 C 0.9105(3) 0.9092(3) 0.2797(2) 0.0371(11) Uani 1 1 d . . . H65A H 0.9571 0.9539 0.2987 0.045 Uiso 1 1 calc R . . C66 C 0.8428(3) 0.8822(3) 0.3196(2) 0.0317(10) Uani 1 1 d . . . C67 C 0.8231(3) 0.9075(3) 0.3899(2) 0.0312(10) Uani 1 1 d . . . C68 C 0.8607(3) 0.9697(3) 0.4433(2) 0.0364(11) Uani 1 1 d . . . H68A H 0.9117 1.0084 0.4376 0.044 Uiso 1 1 calc R . . C69 C 0.8235(3) 0.9751(3) 0.5054(3) 0.0443(12) Uani 1 1 d . . . H69A H 0.8485 1.0188 0.5419 0.053 Uiso 1 1 calc R . . C70 C 0.7508(3) 0.9185(3) 0.5152(2) 0.0394(11) Uani 1 1 d . . . H70A H 0.7277 0.9225 0.5589 0.047 Uiso 1 1 calc R . . C71 C 0.7110(3) 0.8559(3) 0.4626(3) 0.0417(12) Uani 1 1 d . . . H71A H 0.6608 0.8169 0.4694 0.050 Uiso 1 1 calc R . . C72 C 0.7464(3) 0.8517(3) 0.3998(2) 0.0341(11) 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 0.0301(7) 0.0255(6) 0.0251(6) 0.0004(5) 0.0108(5) -0.0027(5) N1 0.035(2) 0.027(2) 0.047(3) 0.0038(18) 0.012(2) -0.0061(16) C1 0.031(3) 0.032(2) 0.023(2) 0.0032(18) 0.016(2) 0.0040(19) C2 0.029(3) 0.040(3) 0.028(3) -0.006(2) 0.007(2) -0.002(2) C3 0.040(3) 0.045(3) 0.043(3) -0.001(2) 0.018(3) 0.010(2) C4 0.025(3) 0.067(4) 0.044(3) 0.000(3) 0.008(2) 0.005(3) C5 0.032(3) 0.054(3) 0.033(3) -0.005(2) 0.007(2) -0.006(2) C6 0.032(3) 0.035(3) 0.041(3) -0.006(2) 0.015(2) -0.004(2) C10 0.027(2) 0.031(2) 0.022(2) 0.0087(19) 0.0095(19) 0.0058(19) C11 0.039(3) 0.025(2) 0.021(2) -0.0006(17) 0.012(2) 0.0009(19) C12 0.027(2) 0.042(3) 0.033(3) -0.003(2) 0.017(2) -0.003(2) C13 0.034(3) 0.048(3) 0.033(3) -0.013(2) 0.009(2) -0.004(2) C14 0.042(3) 0.039(3) 0.029(3) -0.008(2) 0.012(2) 0.005(2) C15 0.035(3) 0.040(3) 0.037(3) -0.012(2) 0.019(2) -0.001(2) C16 0.028(2) 0.035(2) 0.032(3) -0.001(2) 0.001(2) 0.0003(19) C20 0.026(2) 0.023(2) 0.025(2) 0.0039(18) 0.0045(19) 0.0060(18) C21 0.040(3) 0.020(2) 0.022(2) -0.0031(17) 0.007(2) -0.0015(19) C22 0.030(3) 0.028(2) 0.026(2) -0.0019(18) 0.001(2) -0.0004(19) C23 0.028(2) 0.041(3) 0.046(3) -0.011(2) 0.015(2) -0.007(2) C24 0.052(3) 0.041(3) 0.033(3) -0.003(2) 0.020(3) -0.005(2) C25 0.054(3) 0.041(3) 0.024(2) 0.007(2) 0.009(2) -0.005(2) C26 0.037(3) 0.033(2) 0.026(2) 0.0011(19) 0.009(2) -0.003(2) C30 0.033(2) 0.023(2) 0.017(2) 0.0023(17) 0.003(2) 0.0035(18) C31 0.031(3) 0.033(2) 0.032(3) 0.0000(19) 0.015(2) 0.002(2) C32 0.031(2) 0.031(2) 0.020(2) -0.0018(19) 0.003(2) 0.0011(19) C33 0.030(3) 0.026(2) 0.039(3) 0.000(2) 0.010(2) 0.0038(19) C34 0.035(3) 0.039(3) 0.031(3) -0.010(2) 0.012(2) -0.007(2) C35 0.035(3) 0.056(3) 0.023(2) -0.009(2) 0.002(2) -0.002(2) C36 0.033(3) 0.039(3) 0.030(3) -0.001(2) 0.010(2) 0.002(2) C40 0.033(2) 0.022(2) 0.016(2) 0.0023(17) 0.0042(19) -0.0021(19) C41 0.028(2) 0.033(2) 0.021(2) -0.0080(19) 0.0047(19) -0.0059(19) C42 0.046(3) 0.043(3) 0.034(3) 0.004(2) 0.011(2) 0.009(2) C43 0.048(3) 0.042(3) 0.044(3) -0.001(2) 0.015(3) 0.018(2) C44 0.041(3) 0.055(3) 0.035(3) -0.015(2) 0.019(2) 0.000(2) C45 0.073(4) 0.058(3) 0.031(3) -0.005(2) 0.029(3) -0.018(3) C46 0.062(3) 0.037(3) 0.037(3) -0.005(2) 0.027(3) -0.012(2) C51 0.037(3) 0.027(2) 0.019(2) -0.0070(18) 0.011(2) -0.005(2) C52 0.024(2) 0.032(2) 0.040(3) 0.002(2) 0.013(2) -0.0020(19) C53 0.036(3) 0.034(3) 0.026(2) 0.0001(19) 0.013(2) -0.006(2) C54 0.035(3) 0.027(2) 0.031(2) -0.0021(19) 0.009(2) -0.005(2) C55 0.034(3) 0.031(2) 0.053(3) 0.001(2) 0.013(2) 0.000(2) C56 0.040(3) 0.031(3) 0.038(3) 0.004(2) 0.018(2) -0.007(2) C57 0.037(3) 0.030(2) 0.052(3) 0.005(2) 0.011(2) -0.001(2) C61 0.036(3) 0.029(2) 0.034(3) 0.005(2) 0.006(2) 0.006(2) C62 0.040(3) 0.025(2) 0.042(3) 0.005(2) 0.002(2) -0.002(2) C63 0.045(3) 0.042(3) 0.031(3) 0.002(2) 0.008(2) 0.005(2) C64 0.046(3) 0.040(3) 0.038(3) 0.004(2) 0.014(3) -0.004(2) C65 0.046(3) 0.028(2) 0.037(3) 0.005(2) 0.009(2) -0.006(2) C66 0.037(3) 0.028(2) 0.028(3) 0.0038(19) 0.003(2) -0.002(2) C67 0.033(3) 0.023(2) 0.039(3) 0.0040(19) 0.012(2) 0.0007(19) C68 0.035(3) 0.040(3) 0.033(3) -0.001(2) 0.006(2) -0.002(2) C69 0.043(3) 0.044(3) 0.045(3) -0.003(2) 0.007(3) 0.005(2) C70 0.050(3) 0.045(3) 0.026(3) 0.007(2) 0.013(2) 0.015(2) C71 0.042(3) 0.042(3) 0.046(3) 0.015(2) 0.019(2) 0.008(2) C72 0.040(3) 0.025(2) 0.037(3) 0.007(2) 0.008(2) 0.007(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 Si1 C40 1.866(4) . ? Si1 C10 1.876(4) . ? Si1 C51 1.878(4) . ? Si1 C1 1.878(4) . ? N1 C61 1.371(5) . ? N1 C72 1.391(5) . ? N1 C57 1.457(5) . ? C1 C6 1.392(5) . ? C1 C2 1.398(5) . ? C2 C3 1.375(6) . ? C3 C4 1.381(6) . ? C4 C5 1.388(6) . ? C5 C6 1.372(6) . ? C10 C20 1.351(5) . ? C10 C11 1.478(5) . ? C11 C12 1.391(5) . ? C11 C16 1.399(5) . ? C12 C13 1.383(5) . ? C13 C14 1.382(5) . ? C14 C15 1.360(6) . ? C15 C16 1.385(5) . ? C20 C21 1.490(5) . ? C20 C30 1.511(5) . ? C21 C22 1.389(5) . ? C21 C26 1.391(5) . ? C22 C23 1.391(5) . ? C23 C24 1.371(6) . ? C24 C25 1.377(6) . ? C25 C26 1.383(5) . ? C30 C40 1.342(5) . ? C30 C31 1.482(5) . ? C31 C32 1.388(5) . ? C31 C36 1.404(5) . ? C32 C33 1.385(5) . ? C33 C34 1.363(6) . ? C34 C35 1.396(6) . ? C35 C36 1.376(6) . ? C40 C41 1.491(5) . ? C41 C46 1.386(5) . ? C41 C42 1.386(5) . ? C42 C43 1.376(5) . ? C43 C44 1.383(6) . ? C44 C45 1.364(6) . ? C45 C46 1.382(5) . ? C51 C52 1.386(5) . ? C51 C56 1.392(5) . ? C52 C53 1.382(5) . ? C53 C54 1.376(5) . ? C54 C55 1.388(5) . ? C54 C57 1.516(5) . ? C55 C56 1.379(5) . ? C61 C62 1.401(6) . ? C61 C66 1.409(6) . ? C62 C63 1.378(5) . ? C63 C64 1.383(6) . ? C64 C65 1.371(6) . ? C65 C66 1.405(5) . ? C66 C67 1.456(5) . ? C67 C68 1.378(5) . ? C67 C72 1.415(5) . ? C68 C69 1.385(5) . ? C69 C70 1.377(6) . ? C70 C71 1.379(6) . ? C71 C72 1.382(6) . ? 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 C40 Si1 C10 92.29(18) . . ? C40 Si1 C51 116.62(17) . . ? C10 Si1 C51 110.24(17) . . ? C40 Si1 C1 108.87(17) . . ? C10 Si1 C1 112.60(17) . . ? C51 Si1 C1 114.30(18) . . ? C61 N1 C72 108.8(3) . . ? C61 N1 C57 125.9(4) . . ? C72 N1 C57 125.3(3) . . ? C6 C1 C2 117.0(4) . . ? C6 C1 Si1 123.1(3) . . ? C2 C1 Si1 119.5(3) . . ? C3 C2 C1 121.5(4) . . ? C2 C3 C4 120.6(4) . . ? C3 C4 C5 118.6(4) . . ? C6 C5 C4 120.7(4) . . ? C5 C6 C1 121.6(4) . . ? C20 C10 C11 128.0(3) . . ? C20 C10 Si1 107.0(3) . . ? C11 C10 Si1 124.9(3) . . ? C12 C11 C16 117.0(3) . . ? C12 C11 C10 119.9(3) . . ? C16 C11 C10 123.1(4) . . ? C13 C12 C11 121.6(4) . . ? C14 C13 C12 120.2(4) . . ? C15 C14 C13 119.3(4) . . ? C14 C15 C16 121.0(4) . . ? C15 C16 C11 120.9(4) . . ? C10 C20 C21 122.8(3) . . ? C10 C20 C30 116.5(3) . . ? C21 C20 C30 120.6(3) . . ? C22 C21 C26 119.1(4) . . ? C22 C21 C20 122.4(4) . . ? C26 C21 C20 118.5(4) . . ? C21 C22 C23 119.3(4) . . ? C24 C23 C22 120.8(4) . . ? C23 C24 C25 120.6(4) . . ? C24 C25 C26 118.9(4) . . ? C25 C26 C21 121.3(4) . . ? C40 C30 C31 124.0(3) . . ? C40 C30 C20 115.7(3) . . ? C31 C30 C20 120.2(3) . . ? C32 C31 C36 118.2(4) . . ? C32 C31 C30 122.4(4) . . ? C36 C31 C30 119.3(4) . . ? C33 C32 C31 121.0(4) . . ? C34 C33 C32 120.3(4) . . ? C33 C34 C35 119.8(4) . . ? C36 C35 C34 120.2(4) . . ? C35 C36 C31 120.4(4) . . ? C30 C40 C41 126.7(3) . . ? C30 C40 Si1 108.2(3) . . ? C41 C40 Si1 124.5(3) . . ? C46 C41 C42 118.0(4) . . ? C46 C41 C40 119.1(4) . . ? C42 C41 C40 122.8(4) . . ? C43 C42 C41 120.9(4) . . ? C42 C43 C44 120.3(4) . . ? C45 C44 C43 119.4(4) . . ? C44 C45 C46 120.5(4) . . ? C45 C46 C41 120.9(4) . . ? C52 C51 C56 117.3(4) . . ? C52 C51 Si1 123.4(3) . . ? C56 C51 Si1 119.3(3) . . ? C53 C52 C51 121.2(4) . . ? C54 C53 C52 121.2(4) . . ? C53 C54 C55 118.2(4) . . ? C53 C54 C57 121.6(4) . . ? C55 C54 C57 120.1(4) . . ? C56 C55 C54 120.6(4) . . ? C55 C56 C51 121.5(4) . . ? N1 C57 C54 113.3(4) . . ? N1 C61 C62 129.4(4) . . ? N1 C61 C66 109.8(4) . . ? C62 C61 C66 120.8(4) . . ? C63 C62 C61 118.1(4) . . ? C62 C63 C64 121.6(4) . . ? C65 C64 C63 121.0(4) . . ? C64 C65 C66 119.4(4) . . ? C65 C66 C61 119.1(4) . . ? C65 C66 C67 134.6(4) . . ? C61 C66 C67 106.3(4) . . ? C68 C67 C72 118.8(4) . . ? C68 C67 C66 135.0(4) . . ? C72 C67 C66 106.2(4) . . ? C67 C68 C69 119.3(4) . . ? C70 C69 C68 121.2(4) . . ? C69 C70 C71 121.0(4) . . ? C70 C71 C72 118.0(4) . . ? C71 C72 N1 129.5(4) . . ? C71 C72 C67 121.6(4) . . ? N1 C72 C67 108.9(4) . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.296 _refine_diff_density_min -0.245 _refine_diff_density_rms 0.045