# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Guillermo Bazan' _publ_contact_author_email bazan@chem.ucsb.edu _publ_section_title ; A Modular Molecular Framework for Utility in Small-Molecule Solution-Processed Organic Photovoltaic Devices ; loop_ _publ_author_name G.Bazan G.Welch L.Perez 'Yuan Zhang' 'Xuan-Dang Dang' A.Sharenko M.Toney E.Kramer T.-Q.Nguyen # Attachment '- Compound1.cif' data_greg _database_code_depnum_ccdc_archive 'CCDC 825090' #TrackingRef '- Compound1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C9 H4 Br N3 S2' _chemical_formula_weight 298.18 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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 4.6471(8) _cell_length_b 20.920(3) _cell_length_c 10.6360(18) _cell_angle_alpha 90.00 _cell_angle_beta 92.743(3) _cell_angle_gamma 90.00 _cell_volume 1032.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour brown _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.918 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 584 _exptl_absorpt_coefficient_mu 4.349 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.207 _exptl_absorpt_correction_T_max 0.389 _exptl_absorpt_process_details 'psi scan' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD Area detector' _diffrn_measurement_method 'Omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5469 _diffrn_reflns_av_R_equivalents 0.0671 _diffrn_reflns_av_sigmaI/netI 0.0691 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.95 _diffrn_reflns_theta_max 26.36 _reflns_number_total 1998 _reflns_number_gt 1324 _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^)+(0.0498P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1998 _refine_ls_number_parameters 136 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0703 _refine_ls_R_factor_gt 0.0412 _refine_ls_wR_factor_ref 0.1047 _refine_ls_wR_factor_gt 0.0960 _refine_ls_goodness_of_fit_ref 0.945 _refine_ls_restrained_S_all 0.945 _refine_ls_shift/su_max 0.000 _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 Br Br 0.33541(11) 0.39750(2) 0.78754(5) 0.0582(2) Uani 1 1 d . . . C1 C 0.5072(9) 0.4786(2) 0.7864(4) 0.0387(10) Uani 1 1 d . . . C2 C 0.7139(10) 0.4968(2) 0.8748(4) 0.0448(12) Uani 1 1 d . . . H2 H 0.7679 0.4677 0.9376 0.054 Uiso 1 1 calc R . . C3 C 0.7786(9) 0.5994(2) 0.7904(4) 0.0379(10) Uani 1 1 d . . . C4 C 0.5663(9) 0.5842(2) 0.6923(4) 0.0355(10) Uani 1 1 d . . . C5 C 0.4273(9) 0.5239(2) 0.6919(3) 0.0367(10) Uani 1 1 d . . . C6 C 0.9303(9) 0.6603(2) 0.7992(4) 0.0421(11) Uani 1 1 d . . . C7 C 1.2518(13) 0.7451(3) 0.8772(5) 0.0699(17) Uani 1 1 d . . . H7 H 1.3827 0.7717 0.9204 0.084 Uiso 1 1 calc R . . C8 C 1.1167(12) 0.7611(3) 0.7660(5) 0.0664(15) Uani 1 1 d . . . H8 H 1.1502 0.7997 0.7257 0.080 Uiso 1 1 calc R . . C9 C 0.9185(9) 0.7144(2) 0.7150(4) 0.0440(11) Uani 1 1 d . . . H9 H 0.8036 0.7183 0.6414 0.053 Uiso 1 1 calc R . . N1 N 0.8459(8) 0.55484(17) 0.8768(3) 0.0424(9) Uani 1 1 d . . . N2 N 0.4730(8) 0.62220(18) 0.5954(3) 0.0435(10) Uani 1 1 d . . . N3 N 0.2258(8) 0.51594(18) 0.5970(3) 0.0435(10) Uani 1 1 d . . . S1 S 0.2289(3) 0.58159(6) 0.51711(10) 0.0482(3) Uani 1 1 d . . . S2 S 1.1591(3) 0.67182(7) 0.92983(13) 0.0711(5) 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 Br 0.0580(4) 0.0495(3) 0.0660(4) 0.0068(2) -0.0082(3) -0.0052(2) C1 0.032(3) 0.044(3) 0.040(2) -0.0007(19) 0.0017(19) 0.0022(19) C2 0.043(3) 0.053(3) 0.036(2) 0.003(2) -0.009(2) 0.007(2) C3 0.036(3) 0.047(3) 0.031(2) -0.0063(19) -0.0019(19) 0.006(2) C4 0.034(2) 0.040(2) 0.032(2) 0.0007(18) -0.0025(18) 0.0087(19) C5 0.031(2) 0.051(3) 0.028(2) -0.0024(19) -0.0042(18) 0.010(2) C6 0.033(3) 0.052(3) 0.041(2) -0.010(2) -0.002(2) 0.006(2) C7 0.065(4) 0.064(4) 0.080(4) -0.017(3) -0.006(3) -0.013(3) C8 0.057(4) 0.049(3) 0.093(4) -0.001(3) 0.003(3) 0.001(3) C9 0.033(2) 0.039(2) 0.060(3) -0.009(2) 0.007(2) -0.007(2) N1 0.043(2) 0.046(2) 0.0370(19) -0.0003(17) -0.0111(17) 0.0053(18) N2 0.044(2) 0.050(2) 0.0364(19) 0.0028(16) -0.0072(17) 0.0049(18) N3 0.036(2) 0.056(2) 0.0375(19) -0.0032(17) -0.0088(17) 0.0043(17) S1 0.0457(7) 0.0594(7) 0.0379(6) 0.0032(5) -0.0136(5) 0.0072(6) S2 0.0743(11) 0.0748(10) 0.0619(8) -0.0087(7) -0.0187(8) -0.0127(8) _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 Br C1 1.875(4) . ? C1 C2 1.366(5) . ? C1 C5 1.418(6) . ? C2 N1 1.359(6) . ? C2 H2 0.9300 . ? C3 N1 1.336(5) . ? C3 C4 1.437(5) . ? C3 C6 1.457(6) . ? C4 N2 1.356(5) . ? C4 C5 1.416(6) . ? C5 N3 1.354(5) . ? C6 C9 1.443(6) . ? C6 S2 1.726(4) . ? C7 C8 1.354(7) . ? C7 S2 1.695(6) . ? C7 H7 0.9300 . ? C8 C9 1.431(7) . ? C8 H8 0.9300 . ? C9 H9 0.9300 . ? N2 S1 1.616(4) . ? N3 S1 1.616(4) . ? 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 C2 C1 C5 116.9(4) . . ? C2 C1 Br 122.3(3) . . ? C5 C1 Br 120.8(3) . . ? N1 C2 C1 124.2(4) . . ? N1 C2 H2 117.9 . . ? C1 C2 H2 117.9 . . ? N1 C3 C4 118.3(4) . . ? N1 C3 C6 118.0(3) . . ? C4 C3 C6 123.6(4) . . ? N2 C4 C5 113.0(3) . . ? N2 C4 C3 127.2(4) . . ? C5 C4 C3 119.8(4) . . ? N3 C5 C4 114.3(4) . . ? N3 C5 C1 126.4(4) . . ? C4 C5 C1 119.3(3) . . ? C9 C6 C3 130.0(4) . . ? C9 C6 S2 113.2(3) . . ? C3 C6 S2 116.8(3) . . ? C8 C7 S2 113.4(4) . . ? C8 C7 H7 123.3 . . ? S2 C7 H7 123.3 . . ? C7 C8 C9 115.2(5) . . ? C7 C8 H8 122.4 . . ? C9 C8 H8 122.4 . . ? C8 C9 C6 107.2(4) . . ? C8 C9 H9 126.4 . . ? C6 C9 H9 126.4 . . ? C3 N1 C2 121.4(3) . . ? C4 N2 S1 105.9(3) . . ? C5 N3 S1 105.3(3) . . ? N3 S1 N2 101.51(17) . . ? C7 S2 C6 91.0(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 C1 C2 N1 -0.3(7) . . . . ? Br C1 C2 N1 179.4(4) . . . . ? N1 C3 C4 N2 -178.8(4) . . . . ? C6 C3 C4 N2 -0.3(8) . . . . ? N1 C3 C4 C5 2.2(7) . . . . ? C6 C3 C4 C5 -179.4(4) . . . . ? N2 C4 C5 N3 -1.0(6) . . . . ? C3 C4 C5 N3 178.1(4) . . . . ? N2 C4 C5 C1 178.8(4) . . . . ? C3 C4 C5 C1 -2.1(7) . . . . ? C2 C1 C5 N3 -179.1(4) . . . . ? Br C1 C5 N3 1.2(6) . . . . ? C2 C1 C5 C4 1.1(6) . . . . ? Br C1 C5 C4 -178.6(3) . . . . ? N1 C3 C6 C9 174.7(4) . . . . ? C4 C3 C6 C9 -3.7(8) . . . . ? N1 C3 C6 S2 -6.0(6) . . . . ? C4 C3 C6 S2 175.6(4) . . . . ? S2 C7 C8 C9 1.2(7) . . . . ? C7 C8 C9 C6 -2.2(7) . . . . ? C3 C6 C9 C8 -178.3(5) . . . . ? S2 C6 C9 C8 2.4(5) . . . . ? C4 C3 N1 C2 -1.4(7) . . . . ? C6 C3 N1 C2 -179.9(4) . . . . ? C1 C2 N1 C3 0.5(7) . . . . ? C5 C4 N2 S1 0.6(5) . . . . ? C3 C4 N2 S1 -178.4(4) . . . . ? C4 C5 N3 S1 0.9(5) . . . . ? C1 C5 N3 S1 -178.9(4) . . . . ? C5 N3 S1 N2 -0.4(3) . . . . ? C4 N2 S1 N3 -0.1(3) . . . . ? C8 C7 S2 C6 0.3(5) . . . . ? C9 C6 S2 C7 -1.6(4) . . . . ? C3 C6 S2 C7 179.0(4) . . . . ? _diffrn_measured_fraction_theta_max 0.947 _diffrn_reflns_theta_full 26.36 _diffrn_measured_fraction_theta_full 0.947 _refine_diff_density_max 0.417 _refine_diff_density_min -0.512 _refine_diff_density_rms 0.121 # Attachment '- Compound4.cif' data_g02252011_0m _database_code_depnum_ccdc_archive 'CCDC 825091' #TrackingRef '- Compound4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H44 N6 S6 Si' _chemical_formula_weight 853.28 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' S S 0.1246 0.1234 '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)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 18.817(4) _cell_length_b 7.9805(17) _cell_length_c 28.301(6) _cell_angle_alpha 90.00 _cell_angle_beta 107.018(3) _cell_angle_gamma 90.00 _cell_volume 4063.8(15) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.395 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1792 _exptl_absorpt_coefficient_mu 0.407 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.472 _exptl_absorpt_correction_T_max 0.712 _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 'CCD area detector' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 19599 _diffrn_reflns_av_R_equivalents 0.0655 _diffrn_reflns_av_sigmaI/netI 0.0802 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.16 _diffrn_reflns_theta_max 24.48 _reflns_number_total 6724 _reflns_number_gt 4167 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0600P)^2^+0.0100P] 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 6724 _refine_ls_number_parameters 500 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.1370 _refine_ls_R_factor_gt 0.0841 _refine_ls_wR_factor_ref 0.2111 _refine_ls_wR_factor_gt 0.1942 _refine_ls_goodness_of_fit_ref 1.664 _refine_ls_restrained_S_all 1.700 _refine_ls_shift/su_max 0.100 _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 C1 C 0.2779(10) -0.4744(15) 1.2534(6) 0.149(7) Uani 1 1 d . . . H1 H 0.2935 -0.5359 1.2834 0.179 Uiso 1 1 calc R . . C2 C 0.2089(9) -0.4601(16) 1.2268(6) 0.155(8) Uani 1 1 d . . . H2 H 0.1696 -0.5094 1.2368 0.187 Uiso 1 1 calc R . . C3 C 0.1948(6) -0.3670(8) 1.1818(3) 0.098(4) Uani 1 1 d . . . H3 H 0.1477 -0.3481 1.1584 0.117 Uiso 1 1 calc R . . C4 C 0.2654(6) -0.3072(9) 1.1788(3) 0.092(3) Uani 1 1 d . . . C5 C 0.2835(6) -0.2094(8) 1.1413(4) 0.079(3) Uani 1 1 d . . . C6 C 0.2271(5) -0.1480(9) 1.0993(4) 0.079(3) Uani 1 1 d . . . C7 C 0.2462(5) -0.0561(8) 1.0612(3) 0.064(2) Uani 1 1 d . . . C8 C 0.3238(4) -0.0257(7) 1.0670(3) 0.0551(19) Uani 1 1 d . . . C9 C 0.3713(4) -0.0891(8) 1.1093(3) 0.063(2) Uani 1 1 d . . . H9 H 0.4227 -0.0686 1.1144 0.076 Uiso 1 1 calc R . . C10 C 0.3497(3) 0.0652(7) 1.0310(3) 0.0493(18) Uani 1 1 d . . . C11 C 0.3105(4) 0.1152(8) 0.9846(3) 0.0527(19) Uani 1 1 d . . . H11 H 0.2587 0.0957 0.9713 0.063 Uiso 1 1 calc R . . C12 C 0.3526(3) 0.1980(8) 0.9576(2) 0.0471(16) Uani 1 1 d . . . C13 C 0.4255(3) 0.2066(6) 0.9858(2) 0.0400(15) Uani 1 1 d . . . C14 C 0.4753(3) 0.2932(7) 0.9628(2) 0.0370(15) Uani 1 1 d . . . C15 C 0.4442(3) 0.3509(8) 0.9162(2) 0.0435(16) Uani 1 1 d . . . C16 C 0.4984(3) 0.4360(7) 0.8989(2) 0.0443(16) Uani 1 1 d . . . H16 H 0.4874 0.4877 0.8673 0.053 Uiso 1 1 calc R . . C17 C 0.5676(3) 0.4361(7) 0.9321(2) 0.0368(14) Uani 1 1 d . . . C18 C 0.6360(3) 0.5041(7) 0.9257(2) 0.0345(14) Uani 1 1 d . . . C19 C 0.7037(3) 0.4732(7) 0.9592(2) 0.0402(15) Uani 1 1 d . . . H19 H 0.7034 0.4102 0.9876 0.048 Uiso 1 1 calc R . . C20 C 0.7753(3) 0.6145(7) 0.9179(2) 0.0394(15) Uani 1 1 d . . . C21 C 0.7092(3) 0.6611(7) 0.8811(2) 0.0380(15) Uani 1 1 d . . . C22 C 0.6390(3) 0.6038(7) 0.8850(2) 0.0350(14) Uani 1 1 d . . . C23 C 0.8491(3) 0.6590(7) 0.9156(2) 0.0459(16) Uani 1 1 d . . . C24 C 0.9835(4) 0.6879(10) 0.9341(4) 0.071(2) Uani 1 1 d . . . H24 H 1.0361 0.6875 0.9476 0.085 Uiso 1 1 calc R . . C25 C 0.9486(4) 0.7538(10) 0.8908(3) 0.069(2) Uani 1 1 d . . . H25 H 0.9736 0.8045 0.8697 0.083 Uiso 1 1 calc R . . C26 C 0.8697(3) 0.7419(8) 0.8785(3) 0.0550(18) Uani 1 1 d . . . H26 H 0.8360 0.7846 0.8491 0.066 Uiso 1 1 calc R . . C27 C 0.2857(3) 0.4928(11) 0.8877(3) 0.077(2) Uani 1 1 d . . . H27A H 0.3118 0.5731 0.9136 0.092 Uiso 1 1 calc R . . H27B H 0.2861 0.5416 0.8556 0.092 Uiso 1 1 calc R . . C28 C 0.2088(4) 0.4878(12) 0.8881(6) 0.164(6) Uani 1 1 d D . . H28 H 0.2214 0.4991 0.9248 0.197 Uiso 1 1 calc R . . C29 C 0.1666(5) 0.3427(12) 0.8863(5) 0.143(5) Uani 1 1 d D . . H29A H 0.1986 0.2640 0.9104 0.171 Uiso 1 1 calc R . . H29B H 0.1600 0.2932 0.8532 0.171 Uiso 1 1 calc R . . C30 C 0.0968(5) 0.3369(16) 0.8944(7) 0.226(9) Uani 1 1 d D . . H30A H 0.0660 0.4243 0.8732 0.272 Uiso 1 1 calc R . . H30B H 0.1040 0.3719 0.9290 0.272 Uiso 1 1 calc R . . C31 C 0.0525(7) 0.1848(15) 0.8867(9) 0.244(10) Uani 1 1 d D . . H31A H 0.0264 0.1728 0.9122 0.293 Uiso 1 1 calc R . . H31B H 0.0839 0.0847 0.8875 0.293 Uiso 1 1 calc R . . C32 C -0.0048(10) 0.209(3) 0.8336(8) 0.37(2) Uani 1 1 d D . . H32A H -0.0241 0.3240 0.8305 0.557 Uiso 1 1 calc R . . H32B H -0.0461 0.1300 0.8293 0.557 Uiso 1 1 calc R . . H32C H 0.0202 0.1887 0.8083 0.557 Uiso 1 1 calc R . . C33 C 0.1680(5) 0.6628(17) 0.8775(5) 0.137(4) Uani 1 1 d . . . H33A H 0.1790 0.7187 0.8492 0.164 Uiso 1 1 calc R . . H33B H 0.1136 0.6476 0.8696 0.164 Uiso 1 1 calc R . . C34 C 0.1936(6) 0.7556(17) 0.9187(5) 0.145(5) Uani 1 1 d . . . H34A H 0.1859 0.6949 0.9469 0.218 Uiso 1 1 calc R . . H34B H 0.1668 0.8624 0.9145 0.218 Uiso 1 1 calc R . . H34C H 0.2468 0.7770 0.9247 0.218 Uiso 1 1 calc R . . C35 C 0.3126(5) 0.1518(13) 0.8438(3) 0.112(4) Uani 1 1 d . . . H35A H 0.2693 0.0916 0.8486 0.134 Uiso 1 1 calc R . . H35B H 0.2928 0.2236 0.8143 0.134 Uiso 1 1 calc R . . C36 C 0.3540(6) 0.032(2) 0.8297(6) 0.189(8) Uani 1 1 d . . . H36 H 0.3768 -0.0330 0.8606 0.227 Uiso 1 1 calc R . . C37 C 0.4156(8) 0.0969(18) 0.8164(5) 0.173(6) Uani 1 1 d . . . H37A H 0.4503 0.1518 0.8455 0.207 Uiso 1 1 calc R . . H37B H 0.4424 0.0039 0.8060 0.207 Uiso 1 1 calc R . . C38 C 0.3920(11) 0.214(3) 0.7776(8) 0.335(18) Uani 1 1 d D . . H38A H 0.3535 0.1606 0.7502 0.403 Uiso 1 1 calc R . . H38B H 0.3684 0.3098 0.7895 0.403 Uiso 1 1 calc R . . C39 C 0.4415(18) 0.269(2) 0.7611(7) 0.41(2) Uani 1 1 d D . . H39A H 0.4470 0.1890 0.7357 0.486 Uiso 1 1 calc R . . H39B H 0.4886 0.2658 0.7884 0.486 Uiso 1 1 calc R . . C40 C 0.4345(19) 0.442(3) 0.7387(10) 1.00(8) Uani 1 1 d D . . H40A H 0.4459 0.5264 0.7651 1.500 Uiso 1 1 calc R . . H40B H 0.3836 0.4592 0.7173 1.500 Uiso 1 1 calc R . . H40C H 0.4694 0.4540 0.7191 1.500 Uiso 1 1 calc R . . C41 C 0.3211(9) -0.097(2) 0.7925(6) 0.206(7) Uani 1 1 d . . . H41A H 0.3165 -0.0508 0.7592 0.248 Uiso 1 1 calc R . . H41B H 0.2705 -0.1231 0.7941 0.248 Uiso 1 1 calc R . . C42 C 0.3668(7) -0.2578(18) 0.7995(6) 0.194(7) Uani 1 1 d . . . H42A H 0.4062 -0.2463 0.7836 0.290 Uiso 1 1 calc R . . H42B H 0.3344 -0.3518 0.7846 0.290 Uiso 1 1 calc R . . H42C H 0.3890 -0.2790 0.8349 0.290 Uiso 1 1 calc R . . N1 N 0.1532(4) -0.1651(8) 1.0899(3) 0.093(3) Uani 1 1 d . . . N2 N 0.1887(4) -0.0059(8) 1.0239(3) 0.077(2) Uani 1 1 d . . . N3 N 0.3531(4) -0.1786(7) 1.1451(2) 0.074(2) Uani 1 1 d . . . N4 N 0.7716(2) 0.5232(6) 0.95609(19) 0.0416(12) Uani 1 1 d . . . N5 N 0.7033(2) 0.7559(6) 0.84100(18) 0.0425(12) Uani 1 1 d . . . N6 N 0.5814(3) 0.6567(6) 0.84695(18) 0.0419(12) Uani 1 1 d . . . S1 S 0.3370(2) -0.3702(3) 1.22829(12) 0.1257(13) Uani 1 1 d . . . S2 S 0.11626(13) -0.0721(3) 1.03799(11) 0.0991(9) Uani 1 1 d . . . S3 S 0.44232(8) 0.11918(18) 1.04298(6) 0.0466(5) Uani 1 1 d . . . S4 S 0.56814(7) 0.33500(17) 0.98621(6) 0.0385(4) Uani 1 1 d . . . S5 S 0.61707(9) 0.7663(2) 0.81192(6) 0.0499(5) Uani 1 1 d . . . S6 S 0.92436(8) 0.6030(2) 0.96336(8) 0.0650(6) Uani 1 1 d . . . Si Si 0.34303(9) 0.2988(3) 0.89677(7) 0.0589(6) 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 0.33(2) 0.036(6) 0.170(14) 0.002(7) 0.209(17) 0.001(11) C2 0.298(19) 0.050(7) 0.217(19) -0.031(9) 0.229(19) -0.020(11) C3 0.203(9) 0.021(4) 0.134(8) -0.026(4) 0.151(8) -0.033(5) C4 0.188(9) 0.023(4) 0.112(7) -0.006(4) 0.118(8) -0.001(5) C5 0.148(8) 0.018(4) 0.116(8) -0.010(4) 0.109(7) -0.009(4) C6 0.128(7) 0.026(4) 0.128(8) -0.021(5) 0.110(7) -0.020(4) C7 0.088(5) 0.029(4) 0.107(7) -0.020(4) 0.076(5) -0.012(4) C8 0.083(5) 0.017(3) 0.088(6) -0.008(4) 0.061(5) -0.002(3) C9 0.099(5) 0.023(4) 0.097(6) -0.005(4) 0.075(5) 0.002(4) C10 0.056(4) 0.027(3) 0.087(6) -0.007(4) 0.054(4) -0.005(3) C11 0.050(4) 0.042(4) 0.081(6) -0.014(4) 0.042(4) -0.009(3) C12 0.044(4) 0.046(4) 0.061(4) -0.009(3) 0.029(3) -0.008(3) C13 0.053(4) 0.020(3) 0.060(4) -0.004(3) 0.038(3) 0.001(3) C14 0.040(3) 0.027(3) 0.055(4) -0.009(3) 0.031(3) 0.000(2) C15 0.042(3) 0.049(4) 0.048(4) -0.010(3) 0.026(3) -0.007(3) C16 0.041(3) 0.052(4) 0.047(4) -0.006(3) 0.024(3) -0.006(3) C17 0.050(4) 0.023(3) 0.048(4) -0.006(3) 0.031(3) 0.000(2) C18 0.041(3) 0.028(3) 0.043(4) -0.008(3) 0.023(3) 0.000(3) C19 0.046(4) 0.030(3) 0.052(4) 0.001(3) 0.026(3) 0.000(3) C20 0.040(3) 0.035(3) 0.052(4) -0.009(3) 0.028(3) -0.003(3) C21 0.050(4) 0.027(3) 0.048(4) -0.006(3) 0.032(3) 0.002(3) C22 0.042(3) 0.029(3) 0.045(4) -0.010(3) 0.029(3) -0.001(3) C23 0.044(3) 0.040(4) 0.063(4) -0.012(3) 0.029(3) -0.003(3) C24 0.047(4) 0.078(6) 0.103(7) -0.015(5) 0.043(5) -0.018(4) C25 0.063(5) 0.072(5) 0.095(7) -0.010(5) 0.057(5) -0.008(4) C26 0.052(4) 0.060(5) 0.065(5) 0.002(4) 0.035(4) -0.005(3) C27 0.051(4) 0.109(6) 0.080(6) 0.024(5) 0.034(4) 0.000(4) C28 0.059(5) 0.093(8) 0.354(19) -0.059(10) 0.082(9) -0.007(5) C29 0.073(6) 0.154(11) 0.221(13) 0.045(10) 0.076(8) 0.009(6) C30 0.086(8) 0.169(13) 0.47(3) -0.115(16) 0.147(13) -0.039(8) C31 0.114(11) 0.152(14) 0.44(3) -0.007(17) 0.035(15) 0.070(11) C32 0.169(18) 0.27(3) 0.62(5) 0.18(3) 0.03(3) -0.024(17) C33 0.050(5) 0.194(13) 0.155(11) -0.022(10) 0.013(7) -0.016(7) C34 0.114(9) 0.188(13) 0.114(9) -0.040(9) 0.002(8) 0.030(8) C35 0.088(6) 0.160(10) 0.110(7) -0.067(7) 0.064(6) -0.066(6) C36 0.094(8) 0.258(17) 0.230(15) -0.189(15) 0.070(9) -0.037(9) C37 0.235(17) 0.170(13) 0.148(12) -0.080(10) 0.111(12) -0.113(12) C38 0.26(2) 0.48(4) 0.23(2) 0.17(2) 0.006(17) -0.25(2) C39 0.85(8) 0.23(2) 0.136(18) 0.019(15) 0.13(3) -0.17(3) C40 0.70(9) 2.0(2) 0.15(2) 0.27(7) -0.12(4) -0.40(13) C41 0.204(15) 0.217(17) 0.161(13) -0.068(13) -0.005(12) 0.059(13) C42 0.131(9) 0.212(15) 0.291(19) 0.127(14) 0.145(12) 0.088(10) N1 0.126(6) 0.050(4) 0.150(7) -0.038(4) 0.114(6) -0.037(4) N2 0.078(4) 0.062(4) 0.120(6) -0.034(4) 0.073(4) -0.029(4) N3 0.130(5) 0.029(3) 0.098(5) 0.001(3) 0.089(5) 0.004(3) N4 0.040(3) 0.034(3) 0.056(3) -0.003(3) 0.023(3) 0.000(2) N5 0.050(3) 0.036(3) 0.049(3) -0.004(3) 0.026(3) 0.000(2) N6 0.047(3) 0.040(3) 0.046(3) -0.001(3) 0.024(3) 0.000(2) S1 0.253(4) 0.0405(13) 0.149(3) 0.0018(14) 0.162(3) 0.0004(17) S2 0.0911(15) 0.0916(17) 0.151(2) -0.0448(17) 0.0924(17) -0.0449(13) S3 0.0579(9) 0.0264(8) 0.0712(13) 0.0012(8) 0.0437(9) 0.0028(7) S4 0.0424(8) 0.0272(8) 0.0555(11) -0.0016(7) 0.0295(8) 0.0012(6) S5 0.0550(10) 0.0488(10) 0.0536(11) 0.0042(8) 0.0282(9) -0.0008(8) S6 0.0405(9) 0.0739(13) 0.0865(15) 0.0027(11) 0.0280(10) -0.0043(8) Si 0.0447(10) 0.0810(15) 0.0598(13) -0.0136(11) 0.0292(10) -0.0167(10) _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 C2 1.30(2) . ? C1 S1 1.701(11) . ? C1 H1 0.9500 . ? C2 C3 1.429(17) . ? C2 H2 0.9500 . ? C3 C4 1.439(11) . ? C3 H3 0.9500 . ? C4 C5 1.435(10) . ? C4 S1 1.710(11) . ? C5 N3 1.305(10) . ? C5 C6 1.427(12) . ? C6 N1 1.343(10) . ? C6 C7 1.436(10) . ? C7 N2 1.333(10) . ? C7 C8 1.441(9) . ? C8 C9 1.365(10) . ? C8 C10 1.447(8) . ? C9 N3 1.362(8) . ? C9 H9 0.9500 . ? C10 C11 1.365(9) . ? C10 S3 1.730(6) . ? C11 C12 1.415(8) . ? C11 H11 0.9500 . ? C12 C13 1.372(8) . ? C12 Si 1.860(7) . ? C13 C14 1.461(7) . ? C13 S3 1.706(6) . ? C14 C15 1.358(8) . ? C14 S4 1.709(5) . ? C15 C16 1.425(7) . ? C15 Si 1.868(6) . ? C16 C17 1.366(8) . ? C16 H16 0.9500 . ? C17 C18 1.456(7) . ? C17 S4 1.729(6) . ? C18 C19 1.369(7) . ? C18 C22 1.414(7) . ? C19 N4 1.366(6) . ? C19 H19 0.9500 . ? C20 N4 1.322(7) . ? C20 C21 1.418(8) . ? C20 C23 1.454(7) . ? C21 N5 1.342(7) . ? C21 C22 1.432(7) . ? C22 N6 1.353(7) . ? C23 C26 1.387(8) . ? C23 S6 1.706(7) . ? C24 C25 1.319(10) . ? C24 S6 1.710(7) . ? C24 H24 0.9500 . ? C25 C26 1.425(9) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.450(9) . ? C27 Si 1.862(8) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.396(8) . ? C28 C33 1.579(14) . ? C28 H28 1.0000 . ? C29 C30 1.399(7) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.452(9) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.58(3) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C34 1.346(13) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.363(13) . ? C35 Si 1.858(8) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.416(14) . ? C36 C41 1.471(15) . ? C36 H36 1.0000 . ? C37 C38 1.41(2) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.24(3) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.514(10) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C42 1.528(16) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? N1 S2 1.612(9) . ? N2 S2 1.618(5) . ? N5 S5 1.593(5) . ? N6 S5 1.608(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 C2 C1 S1 112.3(13) . . ? C2 C1 H1 123.9 . . ? S1 C1 H1 123.9 . . ? C1 C2 C3 117.0(13) . . ? C1 C2 H2 121.5 . . ? C3 C2 H2 121.5 . . ? C2 C3 C4 107.0(11) . . ? C2 C3 H3 126.5 . . ? C4 C3 H3 126.5 . . ? C5 C4 C3 130.3(10) . . ? C5 C4 S1 117.8(8) . . ? C3 C4 S1 111.9(6) . . ? N3 C5 C6 119.2(7) . . ? N3 C5 C4 119.3(10) . . ? C6 C5 C4 121.5(9) . . ? N1 C6 C5 127.2(8) . . ? N1 C6 C7 112.0(10) . . ? C5 C6 C7 120.8(8) . . ? N2 C7 C6 115.2(7) . . ? N2 C7 C8 126.9(7) . . ? C6 C7 C8 117.9(9) . . ? C9 C8 C7 114.8(7) . . ? C9 C8 C10 122.3(6) . . ? C7 C8 C10 122.9(7) . . ? N3 C9 C8 127.1(7) . . ? N3 C9 H9 116.4 . . ? C8 C9 H9 116.4 . . ? C11 C10 C8 128.8(6) . . ? C11 C10 S3 110.2(4) . . ? C8 C10 S3 121.0(6) . . ? C10 C11 C12 115.2(6) . . ? C10 C11 H11 122.4 . . ? C12 C11 H11 122.4 . . ? C13 C12 C11 109.4(6) . . ? C13 C12 Si 109.0(4) . . ? C11 C12 Si 141.6(5) . . ? C12 C13 C14 115.3(5) . . ? C12 C13 S3 114.0(4) . . ? C14 C13 S3 130.6(5) . . ? C15 C14 C13 116.2(5) . . ? C15 C14 S4 114.3(4) . . ? C13 C14 S4 129.4(5) . . ? C14 C15 C16 110.3(5) . . ? C14 C15 Si 108.8(4) . . ? C16 C15 Si 140.8(5) . . ? C17 C16 C15 113.5(5) . . ? C17 C16 H16 123.3 . . ? C15 C16 H16 123.3 . . ? C16 C17 C18 127.9(5) . . ? C16 C17 S4 111.5(4) . . ? C18 C17 S4 120.6(5) . . ? C19 C18 C22 114.5(5) . . ? C19 C18 C17 121.5(5) . . ? C22 C18 C17 124.0(5) . . ? N4 C19 C18 126.9(5) . . ? N4 C19 H19 116.5 . . ? C18 C19 H19 116.5 . . ? N4 C20 C21 120.0(5) . . ? N4 C20 C23 116.8(6) . . ? C21 C20 C23 123.2(6) . . ? N5 C21 C20 127.4(5) . . ? N5 C21 C22 113.3(5) . . ? C20 C21 C22 119.4(5) . . ? N6 C22 C18 127.6(5) . . ? N6 C22 C21 112.4(5) . . ? C18 C22 C21 120.0(6) . . ? C26 C23 C20 129.2(6) . . ? C26 C23 S6 111.9(4) . . ? C20 C23 S6 118.8(5) . . ? C25 C24 S6 113.0(6) . . ? C25 C24 H24 123.5 . . ? S6 C24 H24 123.5 . . ? C24 C25 C26 113.5(6) . . ? C24 C25 H25 123.2 . . ? C26 C25 H25 123.2 . . ? C23 C26 C25 110.5(7) . . ? C23 C26 H26 124.8 . . ? C25 C26 H26 124.8 . . ? C28 C27 Si 121.0(6) . . ? C28 C27 H27A 107.1 . . ? Si C27 H27A 107.1 . . ? C28 C27 H27B 107.1 . . ? Si C27 H27B 107.1 . . ? H27A C27 H27B 106.8 . . ? C29 C28 C27 125.5(8) . . ? C29 C28 C33 119.2(7) . . ? C27 C28 C33 113.8(8) . . ? C29 C28 H28 94.1 . . ? C27 C28 H28 94.1 . . ? C33 C28 H28 94.1 . . ? C28 C29 C30 125.0(9) . . ? C28 C29 H29A 106.1 . . ? C30 C29 H29A 106.1 . . ? C28 C29 H29B 106.1 . . ? C30 C29 H29B 106.1 . . ? H29A C29 H29B 106.3 . . ? C29 C30 C31 121.9(11) . . ? C29 C30 H30A 106.8 . . ? C31 C30 H30A 106.8 . . ? C29 C30 H30B 106.8 . . ? C31 C30 H30B 106.8 . . ? H30A C30 H30B 106.7 . . ? C30 C31 C32 103.9(14) . . ? C30 C31 H31A 111.0 . . ? C32 C31 H31A 111.0 . . ? C30 C31 H31B 111.0 . . ? C32 C31 H31B 111.0 . . ? H31A C31 H31B 109.0 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C34 C33 C28 107.0(11) . . ? C34 C33 H33A 110.3 . . ? C28 C33 H33A 110.3 . . ? C34 C33 H33B 110.3 . . ? C28 C33 H33B 110.3 . . ? H33A C33 H33B 108.6 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C36 C35 Si 127.6(8) . . ? C36 C35 H35A 105.4 . . ? Si C35 H35A 105.4 . . ? C36 C35 H35B 105.4 . . ? Si C35 H35B 105.4 . . ? H35A C35 H35B 106.0 . . ? C35 C36 C37 113.9(14) . . ? C35 C36 C41 122.8(11) . . ? C37 C36 C41 105.7(11) . . ? C35 C36 H36 104.2 . . ? C37 C36 H36 104.2 . . ? C41 C36 H36 104.2 . . ? C38 C37 C36 110.6(16) . . ? C38 C37 H37A 109.5 . . ? C36 C37 H37A 109.5 . . ? C38 C37 H37B 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 108.1 . . ? C39 C38 C37 115(2) . . ? C39 C38 H38A 108.4 . . ? C37 C38 H38A 108.5 . . ? C39 C38 H38B 108.4 . . ? C37 C38 H38B 108.5 . . ? H38A C38 H38B 107.5 . . ? C38 C39 C40 120(3) . . ? C38 C39 H39A 107.3 . . ? C40 C39 H39A 107.3 . . ? C38 C39 H39B 107.3 . . ? C40 C39 H39B 107.3 . . ? H39A C39 H39B 106.9 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C36 C41 C42 113.1(13) . . ? C36 C41 H41A 109.0 . . ? C42 C41 H41A 109.0 . . ? C36 C41 H41B 109.0 . . ? C42 C41 H41B 109.0 . . ? H41A C41 H41B 107.8 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C6 N1 S2 106.2(6) . . ? C7 N2 S2 104.7(6) . . ? C5 N3 C9 120.1(8) . . ? C20 N4 C19 119.2(5) . . ? C21 N5 S5 106.6(4) . . ? C22 N6 S5 106.2(4) . . ? C1 S1 C4 91.8(7) . . ? N1 S2 N2 101.9(4) . . ? C13 S3 C10 91.2(3) . . ? C14 S4 C17 90.4(3) . . ? N5 S5 N6 101.5(3) . . ? C23 S6 C24 91.1(4) . . ? C35 Si C12 113.4(4) . . ? C35 Si C27 112.6(4) . . ? C12 Si C27 112.5(3) . . ? C35 Si C15 115.1(3) . . ? C12 Si C15 90.6(3) . . ? C27 Si C15 110.8(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S1 C1 C2 C3 1.7(18) . . . . ? C1 C2 C3 C4 -1.5(16) . . . . ? C2 C3 C4 C5 179.3(8) . . . . ? C2 C3 C4 S1 0.5(8) . . . . ? C3 C4 C5 N3 -175.7(6) . . . . ? S1 C4 C5 N3 3.0(9) . . . . ? C3 C4 C5 C6 3.0(11) . . . . ? S1 C4 C5 C6 -178.4(5) . . . . ? N3 C5 C6 N1 -178.7(6) . . . . ? C4 C5 C6 N1 2.7(11) . . . . ? N3 C5 C6 C7 1.2(10) . . . . ? C4 C5 C6 C7 -177.5(6) . . . . ? N1 C6 C7 N2 -0.4(9) . . . . ? C5 C6 C7 N2 179.7(6) . . . . ? N1 C6 C7 C8 178.9(6) . . . . ? C5 C6 C7 C8 -1.0(9) . . . . ? N2 C7 C8 C9 179.0(6) . . . . ? C6 C7 C8 C9 -0.2(8) . . . . ? N2 C7 C8 C10 -0.9(10) . . . . ? C6 C7 C8 C10 180.0(5) . . . . ? C7 C8 C9 N3 1.4(9) . . . . ? C10 C8 C9 N3 -178.8(5) . . . . ? C9 C8 C10 C11 170.0(6) . . . . ? C7 C8 C10 C11 -10.1(10) . . . . ? C9 C8 C10 S3 -7.3(8) . . . . ? C7 C8 C10 S3 172.5(5) . . . . ? C8 C10 C11 C12 -178.0(5) . . . . ? S3 C10 C11 C12 -0.4(7) . . . . ? C10 C11 C12 C13 0.6(7) . . . . ? C10 C11 C12 Si -179.7(6) . . . . ? C11 C12 C13 C14 -178.6(5) . . . . ? Si C12 C13 C14 1.6(6) . . . . ? C11 C12 C13 S3 -0.5(6) . . . . ? Si C12 C13 S3 179.7(3) . . . . ? C12 C13 C14 C15 -1.6(7) . . . . ? S3 C13 C14 C15 -179.2(4) . . . . ? C12 C13 C14 S4 177.9(4) . . . . ? S3 C13 C14 S4 0.2(8) . . . . ? C13 C14 C15 C16 178.5(5) . . . . ? S4 C14 C15 C16 -1.0(6) . . . . ? C13 C14 C15 Si 0.6(6) . . . . ? S4 C14 C15 Si -178.9(3) . . . . ? C14 C15 C16 C17 1.4(7) . . . . ? Si C15 C16 C17 178.2(5) . . . . ? C15 C16 C17 C18 176.9(5) . . . . ? C15 C16 C17 S4 -1.2(6) . . . . ? C16 C17 C18 C19 -169.9(5) . . . . ? S4 C17 C18 C19 8.1(7) . . . . ? C16 C17 C18 C22 9.2(9) . . . . ? S4 C17 C18 C22 -172.9(4) . . . . ? C22 C18 C19 N4 -2.4(8) . . . . ? C17 C18 C19 N4 176.7(5) . . . . ? N4 C20 C21 N5 178.4(5) . . . . ? C23 C20 C21 N5 -3.1(9) . . . . ? N4 C20 C21 C22 -2.1(8) . . . . ? C23 C20 C21 C22 176.5(5) . . . . ? C19 C18 C22 N6 -178.7(5) . . . . ? C17 C18 C22 N6 2.2(9) . . . . ? C19 C18 C22 C21 0.9(7) . . . . ? C17 C18 C22 C21 -178.2(5) . . . . ? N5 C21 C22 N6 0.4(7) . . . . ? C20 C21 C22 N6 -179.2(5) . . . . ? N5 C21 C22 C18 -179.2(5) . . . . ? C20 C21 C22 C18 1.1(8) . . . . ? N4 C20 C23 C26 174.8(6) . . . . ? C21 C20 C23 C26 -3.8(9) . . . . ? N4 C20 C23 S6 -4.1(7) . . . . ? C21 C20 C23 S6 177.3(4) . . . . ? S6 C24 C25 C26 0.9(9) . . . . ? C20 C23 C26 C25 -177.9(6) . . . . ? S6 C23 C26 C25 1.0(7) . . . . ? C24 C25 C26 C23 -1.3(9) . . . . ? Si C27 C28 C29 -11.8(19) . . . . ? Si C27 C28 C33 -177.5(8) . . . . ? C27 C28 C29 C30 169.5(14) . . . . ? C33 C28 C29 C30 -25(2) . . . . ? C28 C29 C30 C31 173.2(17) . . . . ? C29 C30 C31 C32 -98.8(17) . . . . ? C29 C28 C33 C34 118.6(14) . . . . ? C27 C28 C33 C34 -74.7(14) . . . . ? Si C35 C36 C37 -61.4(19) . . . . ? Si C35 C36 C41 169.0(12) . . . . ? C35 C36 C37 C38 -57.9(19) . . . . ? C41 C36 C37 C38 79.8(19) . . . . ? C36 C37 C38 C39 -175(2) . . . . ? C37 C38 C39 C40 -151(2) . . . . ? C35 C36 C41 C42 -152.6(15) . . . . ? C37 C36 C41 C42 74.5(19) . . . . ? C5 C6 N1 S2 179.9(6) . . . . ? C7 C6 N1 S2 0.1(7) . . . . ? C6 C7 N2 S2 0.5(7) . . . . ? C8 C7 N2 S2 -178.7(5) . . . . ? C6 C5 N3 C9 -0.1(10) . . . . ? C4 C5 N3 C9 178.6(6) . . . . ? C8 C9 N3 C5 -1.2(10) . . . . ? C21 C20 N4 C19 0.8(8) . . . . ? C23 C20 N4 C19 -177.8(5) . . . . ? C18 C19 N4 C20 1.5(8) . . . . ? C20 C21 N5 S5 179.0(5) . . . . ? C22 C21 N5 S5 -0.6(5) . . . . ? C18 C22 N6 S5 179.6(5) . . . . ? C21 C22 N6 S5 -0.1(5) . . . . ? C2 C1 S1 C4 -1.1(13) . . . . ? C5 C4 S1 C1 -178.6(6) . . . . ? C3 C4 S1 C1 0.3(6) . . . . ? C6 N1 S2 N2 0.2(5) . . . . ? C7 N2 S2 N1 -0.4(5) . . . . ? C12 C13 S3 C10 0.2(5) . . . . ? C14 C13 S3 C10 177.9(5) . . . . ? C11 C10 S3 C13 0.1(5) . . . . ? C8 C10 S3 C13 177.9(5) . . . . ? C15 C14 S4 C17 0.3(4) . . . . ? C13 C14 S4 C17 -179.1(5) . . . . ? C16 C17 S4 C14 0.5(4) . . . . ? C18 C17 S4 C14 -177.8(4) . . . . ? C21 N5 S5 N6 0.5(4) . . . . ? C22 N6 S5 N5 -0.2(4) . . . . ? C26 C23 S6 C24 -0.5(5) . . . . ? C20 C23 S6 C24 178.5(5) . . . . ? C25 C24 S6 C23 -0.3(7) . . . . ? C36 C35 Si C12 -75.3(12) . . . . ? C36 C35 Si C27 155.5(12) . . . . ? C36 C35 Si C15 27.1(14) . . . . ? C13 C12 Si C35 116.8(5) . . . . ? C11 C12 Si C35 -62.9(8) . . . . ? C13 C12 Si C27 -113.9(5) . . . . ? C11 C12 Si C27 66.3(8) . . . . ? C13 C12 Si C15 -1.1(4) . . . . ? C11 C12 Si C15 179.2(7) . . . . ? C28 C27 Si C35 69.1(9) . . . . ? C28 C27 Si C12 -60.6(9) . . . . ? C28 C27 Si C15 -160.3(9) . . . . ? C14 C15 Si C35 -116.1(6) . . . . ? C16 C15 Si C35 67.0(8) . . . . ? C14 C15 Si C12 0.2(4) . . . . ? C16 C15 Si C12 -176.6(7) . . . . ? C14 C15 Si C27 114.7(5) . . . . ? C16 C15 Si C27 -62.2(7) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 24.48 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.833 _refine_diff_density_min -0.448 _refine_diff_density_rms 0.087