# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email dmitrii.perepichka@mcgill.ca _publ_contact_author_name 'Dmitrii Perepichka' loop_ _publ_author_name 'Brandon Djukic' 'Dmitrii Perepichka' data_pere20 _database_code_depnum_ccdc_archive 'CCDC 877734' #TrackingRef '- 4 cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C22 H14 O2' _chemical_formula_sum 'C22 H14 O2' _chemical_formula_weight 310.33 _chemical_compound_source 'Synthesized by the authors. See text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_hall 'P 2ac 2ab' 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' _cell_length_a 4.7611(2) _cell_length_b 13.0291(6) _cell_length_c 23.9530(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1485.87(12) _cell_formula_units_Z 4 _cell_measurement_temperature 100 _cell_measurement_reflns_used 6022 _cell_measurement_theta_min 3.69 _cell_measurement_theta_max 69.32 _exptl_crystal_description Needle _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.387 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 648 _exptl_absorpt_coefficient_mu 0.699 _exptl_absorpt_correction_Type multi-scan _exptl_absorpt_correction_T_min 0.7944 _exptl_absorpt_correction_T_max 0.9930 _exptl_absorpt_process_details 'Sadabs (Sheldrick, 2008)' _exptl_special_details ; X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker smart diffractometer equiped with an APEX II CCD Detector, a graphite monochromator. The crystal-to-detector distance was 5.0 cm, and the data collection was carried out in 512 x 512 pixel mode. The initial unit cell parameters were determined by a least-squares fit of the angular setting of strong reflections, collected by a 10.0 degree scan in 33 frames over four different parts of the reciprocal space (132 frames total). ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Incoatec I\muS Microsource ' _diffrn_radiation_monochromator 'Quazar MX' _diffrn_measurement_device_type 'Bruker APEX II' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8.3 _diffrn_reflns_number 24965 _diffrn_reflns_av_R_equivalents 0.046 _diffrn_reflns_av_sigmaI/netI 0.0230 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 3.69 _diffrn_reflns_theta_max 71.08 _reflns_number_total 2853 _reflns_number_gt 2679 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX2 (Bruker AXS, 2009)' _computing_cell_refinement 'SAINT V7.68A(Bruker AXS, 2009)' _computing_data_reduction 'SAINT V7.68A(Bruker AXS, 2009)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL v6.12 (Bruker AXS, 2001)' _computing_publication_material 'UdMX (Maris, 2004)' _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^)+(0.0695P)^2^+0.1602P] 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_abs_structure_details 'Flack H D (1983), 1142 Friedel Pairs' _chemical_absolute_configuration rmad _refine_ls_abs_structure_Flack -0.1(2) _refine_ls_number_reflns 2853 _refine_ls_number_parameters 218 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0370 _refine_ls_R_factor_gt 0.0345 _refine_ls_wR_factor_ref 0.0990 _refine_ls_wR_factor_gt 0.0963 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.023 _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 O1 O 0.0634(3) 0.69132(8) 0.91964(4) 0.0350(3) Uani 1 1 d . . . O2 O 0.0154(3) 1.01750(8) 0.78177(5) 0.0351(3) Uani 1 1 d . . . C1 C 0.5607(4) 0.68955(12) 0.77532(6) 0.0301(3) Uani 1 1 d . . . H1 H 0.6728 0.6317 0.7660 0.036 Uiso 1 1 calc R . . C2 C 0.3908(4) 0.68573(12) 0.82207(6) 0.0305(3) Uani 1 1 d . . . H2 H 0.3899 0.6259 0.8448 0.037 Uiso 1 1 calc R . . C3 C 0.2211(3) 0.76869(12) 0.83617(6) 0.0266(3) Uani 1 1 d . . . C4 C 0.0488(3) 0.76442(11) 0.88773(6) 0.0283(3) Uani 1 1 d . . . C5 C -0.1397(3) 0.85262(12) 0.89985(6) 0.0275(3) Uani 1 1 d . . . C6 C -0.3062(4) 0.85096(12) 0.94787(7) 0.0319(3) Uani 1 1 d . . . H6 H -0.2959 0.7942 0.9727 0.038 Uiso 1 1 calc R . . C7 C -0.4851(4) 0.93122(13) 0.95938(7) 0.0340(4) Uani 1 1 d . . . H7 H -0.5961 0.9300 0.9923 0.041 Uiso 1 1 calc R . . C8 C -0.5043(4) 1.01439(12) 0.92290(7) 0.0328(4) Uani 1 1 d . . . H8 H -0.6307 1.0690 0.9307 0.039 Uiso 1 1 calc R . . C9 C -0.3386(4) 1.01740(12) 0.87525(7) 0.0315(3) Uani 1 1 d . . . H9 H -0.3507 1.0743 0.8506 0.038 Uiso 1 1 calc R . . C10 C -0.1550(3) 0.93735(11) 0.86350(6) 0.0274(3) Uani 1 1 d . . . C11 C 0.0271(3) 0.94286(11) 0.81292(6) 0.0280(3) Uani 1 1 d . . . C12 C 0.2187(3) 0.85566(11) 0.80143(6) 0.0260(3) Uani 1 1 d . . . C13 C 0.3953(3) 0.85944(11) 0.75495(6) 0.0274(3) Uani 1 1 d . . . H13 H 0.3960 0.9191 0.7321 0.033 Uiso 1 1 calc R . . C14 C 0.5705(3) 0.77748(12) 0.74138(6) 0.0280(3) Uani 1 1 d . . . C15 C 0.7673(3) 0.78055(12) 0.69423(6) 0.0296(3) Uani 1 1 d . . . H15 H 0.8380 0.7169 0.6809 0.036 Uiso 1 1 calc R . . C16 C 0.8545(3) 0.86566(12) 0.66868(6) 0.0291(3) Uani 1 1 d . . . H16 H 0.7716 0.9284 0.6805 0.035 Uiso 1 1 calc R . . C17 C 1.0658(3) 0.87231(12) 0.62416(6) 0.0278(3) Uani 1 1 d . . . C18 C 1.1911(4) 0.96745(12) 0.61324(6) 0.0300(3) Uani 1 1 d . . . H18 H 1.1331 1.0261 0.6338 0.036 Uiso 1 1 calc R . . C19 C 1.3994(4) 0.97738(12) 0.57277(6) 0.0305(3) Uani 1 1 d . . . H19 H 1.4848 1.0422 0.5663 0.037 Uiso 1 1 calc R . . C20 C 1.4820(4) 0.89273(12) 0.54197(6) 0.0305(3) Uani 1 1 d . . . H20 H 1.6234 0.8993 0.5142 0.037 Uiso 1 1 calc R . . C21 C 1.3571(3) 0.79823(12) 0.55191(6) 0.0310(3) Uani 1 1 d . . . H21 H 1.4125 0.7401 0.5306 0.037 Uiso 1 1 calc R . . C22 C 1.1517(3) 0.78794(12) 0.59267(6) 0.0294(3) Uani 1 1 d . . . H22 H 1.0687 0.7227 0.5992 0.035 Uiso 1 1 calc R . . 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 O1 0.0477(7) 0.0273(5) 0.0299(6) 0.0041(4) 0.0043(5) -0.0004(5) O2 0.0396(7) 0.0271(6) 0.0386(6) 0.0076(5) 0.0072(5) 0.0028(5) C1 0.0341(8) 0.0258(7) 0.0304(8) -0.0031(6) 0.0012(7) 0.0017(6) C2 0.0374(9) 0.0242(7) 0.0300(8) 0.0011(6) -0.0002(7) -0.0016(6) C3 0.0308(8) 0.0242(7) 0.0247(7) -0.0009(6) -0.0014(6) -0.0029(6) C4 0.0341(8) 0.0256(7) 0.0253(7) -0.0014(6) -0.0027(6) -0.0056(6) C5 0.0308(8) 0.0270(7) 0.0248(7) -0.0033(6) -0.0014(6) -0.0041(6) C6 0.0377(9) 0.0300(8) 0.0279(8) -0.0014(6) 0.0003(6) -0.0058(7) C7 0.0372(9) 0.0369(8) 0.0280(8) -0.0067(7) 0.0040(6) -0.0041(7) C8 0.0315(8) 0.0308(8) 0.0359(8) -0.0098(6) 0.0009(7) 0.0021(7) C9 0.0345(8) 0.0269(7) 0.0332(8) -0.0027(6) -0.0025(7) -0.0023(7) C10 0.0294(8) 0.0255(7) 0.0273(7) -0.0034(6) -0.0010(6) -0.0042(6) C11 0.0310(8) 0.0248(7) 0.0281(7) -0.0006(6) -0.0022(6) -0.0043(6) C12 0.0281(8) 0.0253(7) 0.0247(7) -0.0024(6) -0.0039(6) -0.0045(6) C13 0.0293(8) 0.0270(7) 0.0260(7) 0.0026(6) -0.0032(6) -0.0018(6) C14 0.0298(8) 0.0295(7) 0.0246(7) -0.0030(6) -0.0027(6) -0.0027(6) C15 0.0321(8) 0.0294(8) 0.0273(8) -0.0030(6) 0.0005(6) 0.0007(6) C16 0.0296(8) 0.0304(8) 0.0273(7) -0.0022(6) -0.0015(6) 0.0023(6) C17 0.0293(8) 0.0305(8) 0.0236(7) 0.0013(6) -0.0031(6) 0.0025(6) C18 0.0360(8) 0.0269(7) 0.0269(7) 0.0007(6) -0.0021(6) 0.0041(6) C19 0.0347(8) 0.0283(7) 0.0285(7) 0.0038(6) -0.0025(6) -0.0022(7) C20 0.0312(8) 0.0360(8) 0.0243(7) 0.0022(6) 0.0007(6) 0.0009(7) C21 0.0345(8) 0.0311(8) 0.0273(7) -0.0032(6) 0.0008(6) 0.0012(7) C22 0.0332(8) 0.0280(8) 0.0270(7) 0.0003(6) -0.0004(6) -0.0014(7) _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_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C4 . . 1.2232(18) y O2 C11 . . 1.2270(19) y C1 C2 . . 1.382(2) y C1 C14 . . 1.406(2) y C1 H1 . . 0.9500 ? C2 C3 . . 1.391(2) y C2 H2 . . 0.9500 ? C3 C12 . . 1.406(2) y C3 C4 . . 1.484(2) y C4 C5 . . 1.487(2) y C5 C6 . . 1.397(2) y C5 C10 . . 1.408(2) y C6 C7 . . 1.377(2) y C6 H6 . . 0.9500 ? C7 C8 . . 1.395(2) y C7 H7 . . 0.9500 ? C8 C9 . . 1.388(2) y C8 H8 . . 0.9500 ? C9 C10 . . 1.390(2) y C9 H9 . . 0.9500 ? C10 C11 . . 1.492(2) y C11 C12 . . 1.483(2) y C12 C13 . . 1.396(2) y C13 C14 . . 1.394(2) y C13 H13 . . 0.9500 ? C14 C15 . . 1.468(2) y C15 C16 . . 1.333(2) y C15 H15 . . 0.9500 ? C16 C17 . . 1.469(2) y C16 H16 . . 0.9500 ? C17 C22 . . 1.394(2) y C17 C18 . . 1.400(2) y C18 C19 . . 1.393(2) y C18 H18 . . 0.9500 ? C19 C20 . . 1.384(2) y C19 H19 . . 0.9500 ? C20 C21 . . 1.388(2) y C20 H20 . . 0.9500 ? C21 C22 . . 1.388(2) y C21 H21 . . 0.9500 ? C22 H22 . . 0.9500 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 C1 C14 . . . 121.16(14) y C2 C1 H1 . . . 119.4 ? C14 C1 H1 . . . 119.4 ? C1 C2 C3 . . . 120.57(14) y C1 C2 H2 . . . 119.7 ? C3 C2 H2 . . . 119.7 ? C2 C3 C12 . . . 119.17(14) y C2 C3 C4 . . . 119.61(13) y C12 C3 C4 . . . 121.22(14) y O1 C4 C3 . . . 121.18(14) y O1 C4 C5 . . . 120.95(14) y C3 C4 C5 . . . 117.86(13) y C6 C5 C10 . . . 119.46(14) y C6 C5 C4 . . . 119.43(14) y C10 C5 C4 . . . 121.11(13) y C7 C6 C5 . . . 120.29(15) y C7 C6 H6 . . . 119.9 ? C5 C6 H6 . . . 119.9 ? C6 C7 C8 . . . 120.34(15) y C6 C7 H7 . . . 119.8 ? C8 C7 H7 . . . 119.8 ? C9 C8 C7 . . . 119.99(15) y C9 C8 H8 . . . 120.0 ? C7 C8 H8 . . . 120.0 ? C8 C9 C10 . . . 120.19(15) y C8 C9 H9 . . . 119.9 ? C10 C9 H9 . . . 119.9 ? C9 C10 C5 . . . 119.73(14) y C9 C10 C11 . . . 119.61(14) y C5 C10 C11 . . . 120.66(13) y O2 C11 C12 . . . 121.51(14) y O2 C11 C10 . . . 120.36(14) y C12 C11 C10 . . . 118.12(12) y C13 C12 C3 . . . 119.70(14) y C13 C12 C11 . . . 119.43(13) y C3 C12 C11 . . . 120.86(14) y C14 C13 C12 . . . 121.31(13) y C14 C13 H13 . . . 119.3 ? C12 C13 H13 . . . 119.3 ? C13 C14 C1 . . . 118.01(14) y C13 C14 C15 . . . 122.73(13) y C1 C14 C15 . . . 119.24(14) y C16 C15 C14 . . . 125.08(14) y C16 C15 H15 . . . 117.5 ? C14 C15 H15 . . . 117.5 ? C15 C16 C17 . . . 126.57(14) y C15 C16 H16 . . . 116.7 ? C17 C16 H16 . . . 116.7 ? C22 C17 C18 . . . 118.17(14) y C22 C17 C16 . . . 123.17(14) y C18 C17 C16 . . . 118.66(14) y C19 C18 C17 . . . 121.03(14) y C19 C18 H18 . . . 119.5 ? C17 C18 H18 . . . 119.5 ? C20 C19 C18 . . . 119.95(14) y C20 C19 H19 . . . 120.0 ? C18 C19 H19 . . . 120.0 ? C19 C20 C21 . . . 119.59(14) y C19 C20 H20 . . . 120.2 ? C21 C20 H20 . . . 120.2 ? C20 C21 C22 . . . 120.54(14) y C20 C21 H21 . . . 119.7 ? C22 C21 H21 . . . 119.7 ? C21 C22 C17 . . . 120.71(14) y C21 C22 H22 . . . 119.6 ? C17 C22 H22 . . . 119.6 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C14 C1 C2 C3 . . . . 1.1(2) y C1 C2 C3 C12 . . . . 1.7(2) y C1 C2 C3 C4 . . . . -177.64(14) y C2 C3 C4 O1 . . . . 3.7(2) y C12 C3 C4 O1 . . . . -175.66(15) y C2 C3 C4 C5 . . . . -177.17(14) y C12 C3 C4 C5 . . . . 3.5(2) y O1 C4 C5 C6 . . . . -1.2(2) y C3 C4 C5 C6 . . . . 179.63(14) y O1 C4 C5 C10 . . . . 179.37(14) y C3 C4 C5 C10 . . . . 0.2(2) y C10 C5 C6 C7 . . . . 0.4(2) y C4 C5 C6 C7 . . . . -179.05(14) y C5 C6 C7 C8 . . . . 0.8(2) y C6 C7 C8 C9 . . . . -1.2(2) y C7 C8 C9 C10 . . . . 0.5(2) y C8 C9 C10 C5 . . . . 0.6(2) y C8 C9 C10 C11 . . . . -178.43(14) y C6 C5 C10 C9 . . . . -1.1(2) y C4 C5 C10 C9 . . . . 178.35(14) y C6 C5 C10 C11 . . . . 177.97(14) y C4 C5 C10 C11 . . . . -2.6(2) y C9 C10 C11 O2 . . . . 0.0(2) y C5 C10 C11 O2 . . . . -179.08(15) y C9 C10 C11 C12 . . . . -179.49(14) y C5 C10 C11 C12 . . . . 1.5(2) y C2 C3 C12 C13 . . . . -2.9(2) y C4 C3 C12 C13 . . . . 176.38(13) y C2 C3 C12 C11 . . . . 175.97(14) y C4 C3 C12 C11 . . . . -4.7(2) y O2 C11 C12 C13 . . . . 1.7(2) y C10 C11 C12 C13 . . . . -178.87(13) y O2 C11 C12 C3 . . . . -177.23(14) y C10 C11 C12 C3 . . . . 2.2(2) y C3 C12 C13 C14 . . . . 1.5(2) y C11 C12 C13 C14 . . . . -177.46(14) y C12 C13 C14 C1 . . . . 1.2(2) y C12 C13 C14 C15 . . . . -177.36(14) y C2 C1 C14 C13 . . . . -2.5(2) y C2 C1 C14 C15 . . . . 176.12(14) y C13 C14 C15 C16 . . . . 18.0(2) y C1 C14 C15 C16 . . . . -160.56(16) y C14 C15 C16 C17 . . . . 175.31(14) y C15 C16 C17 C22 . . . . 17.2(2) y C15 C16 C17 C18 . . . . -161.72(16) y C22 C17 C18 C19 . . . . -1.2(2) y C16 C17 C18 C19 . . . . 177.83(14) y C17 C18 C19 C20 . . . . 1.1(2) y C18 C19 C20 C21 . . . . -0.3(2) y C19 C20 C21 C22 . . . . -0.4(2) y C20 C21 C22 C17 . . . . 0.4(2) y C18 C17 C22 C21 . . . . 0.4(2) y C16 C17 C22 C21 . . . . -178.53(14) y _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 71.08 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.182 _refine_diff_density_min -0.158 _refine_diff_density_rms 0.037 #=== END OF THE CIF FILE # Attachment '- 6 cif.cif' data_pere19 _database_code_depnum_ccdc_archive 'CCDC 877735' #TrackingRef '- 6 cif.cif' _vrf_PLAT413_pere19 ; PROBLEM: Short Inter XH3 .. XHn H19 .. H12H .. 1.86 Ang. RESPONSE: This is related to the disorder of this isopropyl group. The hydrogens of this disordered isotropyl group were geometrically fixed with AFIX 33 instead of the better model AFIX 137 which on the other hand requires better raw data and less disorder. H12H bounded to C128 with occupancy factor of 0.185(4). ; _vrf_DIFMX01_pere19 ; PROBLEM: he maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 1.055 Test value = 1.050 RESPONSE: The first peak of 1.06 is close to Si2 (1.001A). The other peaks are smaller than 0.72e. ; _vrf_RFACR01_pere19 ; PROBLEM: The value of the weighted R factor is > 0.25 Weighted R factor given 0.291 RESPONSE: The crystals are very thin and it is not possible to find only one plate. Suspected twinning is not solved. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H56 Si2' _chemical_formula_sum 'C44 H56 Si2' _chemical_formula_weight 641.07 _chemical_compound_source 'Synthesized by the authors. See text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n _symmetry_space_group_name_hall '-P 2yn' 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 14.5106(6) _cell_length_b 18.8272(7) _cell_length_c 29.1708(12) _cell_angle_alpha 90 _cell_angle_beta 100.686(2) _cell_angle_gamma 90 _cell_volume 7831.1(5) _cell_formula_units_Z 8 _cell_measurement_temperature 100 _cell_measurement_reflns_used 26833 _cell_measurement_theta_min 2.81 _cell_measurement_theta_max 69.91 _exptl_crystal_description PLATE _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.087 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2784 _exptl_absorpt_coefficient_mu 1.015 _exptl_absorpt_correction_Type multi-scan _exptl_absorpt_correction_T_min 0.7709 _exptl_absorpt_correction_T_max 0.9799 _exptl_absorpt_process_details 'Sadabs (Sheldrick, 2008)' _exptl_special_details ; X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker smart diffractometer equiped with an APEX II CCD Detector, a graphite monochromator. The crystal-to-detector distance was 5.0 cm, and the data collection was carried out in 512 x 512 pixel mode. The initial unit cell parameters were determined by a least-squares fit of the angular setting of strong reflections, collected by a 10.0 degree scan in 33 frames over four different parts of the reciprocal space (132 frames total). ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Incoatec I\muS Microsource ' _diffrn_radiation_monochromator 'Quazar MX' _diffrn_measurement_device_type 'Bruker APEX II' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8.3 _diffrn_reflns_number 165570 _diffrn_reflns_av_R_equivalents 0.061 _diffrn_reflns_av_sigmaI/netI 0.0361 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 2.81 _diffrn_reflns_theta_max 70.77 _reflns_number_total 14770 _reflns_number_gt 11788 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX2 (Bruker AXS, 2009)' _computing_cell_refinement 'SAINT V7.68A(Bruker AXS, 2009)' _computing_data_reduction 'SAINT V7.68A(Bruker AXS, 2009)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL v6.12 (Bruker AXS, 2001)' _computing_publication_material 'UdMX (Maris, 2004)' _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^)+(0.1238P)^2^+18.2502P] 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 14770 _refine_ls_number_parameters 857 _refine_ls_number_restraints 153 _refine_ls_R_factor_all 0.1163 _refine_ls_R_factor_gt 0.0979 _refine_ls_wR_factor_ref 0.2912 _refine_ls_wR_factor_gt 0.2740 _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_restrained_S_all 1.099 _refine_ls_shift/su_max 0.003 _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 0.92133(9) 0.92027(7) 0.11205(5) 0.0503(3) Uani 1 1 d D . . Si2 Si 0.27629(9) 0.56696(6) 0.15347(5) 0.0500(3) Uani 1 1 d . . . C1 C 0.7021(3) 0.7781(2) 0.24370(18) 0.0521(11) Uani 1 1 d . . . H1 H 0.7435 0.7966 0.2700 0.063 Uiso 1 1 calc R . . C2 C 0.7189(3) 0.7915(2) 0.20030(17) 0.0499(11) Uani 1 1 d . . . H2 H 0.7716 0.8197 0.1970 0.060 Uiso 1 1 calc R . . C3 C 0.6596(3) 0.7645(2) 0.15956(16) 0.0418(9) Uani 1 1 d . . . C4 C 0.6777(3) 0.7770(2) 0.11463(16) 0.0423(9) Uani 1 1 d . A . C5 C 0.6213(3) 0.7466(2) 0.07490(16) 0.0434(9) Uani 1 1 d . . . C6 C 0.6420(3) 0.7541(2) 0.02957(17) 0.0486(10) Uani 1 1 d . . . H6 H 0.6951 0.7812 0.0254 0.058 Uiso 1 1 calc R . . C7 C 0.5873(4) 0.7232(2) -0.00806(18) 0.0550(12) Uani 1 1 d . . . H7 H 0.6039 0.7269 -0.0380 0.066 Uiso 1 1 calc R . . C8 C 0.5059(4) 0.6859(2) -0.00269(18) 0.0559(12) Uani 1 1 d . . . H8 H 0.4667 0.6660 -0.0293 0.067 Uiso 1 1 calc R . . C9 C 0.4826(3) 0.6779(2) 0.04011(17) 0.0504(11) Uani 1 1 d . . . H9 H 0.4269 0.6530 0.0430 0.060 Uiso 1 1 calc R . . C10 C 0.5407(3) 0.7063(2) 0.08066(16) 0.0415(9) Uani 1 1 d . . . C11 C 0.5211(3) 0.6948(2) 0.12590(16) 0.0411(9) Uani 1 1 d . . . C12 C 0.5810(3) 0.7225(2) 0.16585(16) 0.0408(9) Uani 1 1 d . . . C13 C 0.5656(3) 0.7103(2) 0.21168(16) 0.0451(10) Uani 1 1 d . . . H13 H 0.5128 0.6826 0.2157 0.054 Uiso 1 1 calc R . . C14 C 0.6234(3) 0.7366(2) 0.25062(17) 0.0462(10) Uani 1 1 d . . . C15 C 0.6028(3) 0.7229(2) 0.29670(18) 0.0513(11) Uani 1 1 d . . . H15 H 0.5473 0.6968 0.2981 0.062 Uiso 1 1 calc R . . C16 C 0.6547(3) 0.7435(3) 0.33736(18) 0.0527(11) Uani 1 1 d . . . H16 H 0.7110 0.7684 0.3357 0.063 Uiso 1 1 calc R . . C17 C 0.6340(4) 0.7318(3) 0.38414(18) 0.0566(12) Uani 1 1 d . . . C18 C 0.5506(4) 0.7011(3) 0.3914(2) 0.0601(13) Uani 1 1 d . . . H18 H 0.5047 0.6865 0.3655 0.072 Uiso 1 1 calc R . . C19 C 0.5342(5) 0.6917(3) 0.4367(2) 0.0708(16) Uani 1 1 d . . . H19 H 0.4775 0.6702 0.4414 0.085 Uiso 1 1 calc R . . C20 C 0.5995(5) 0.7131(3) 0.4744(2) 0.0771(18) Uani 1 1 d . . . H20 H 0.5874 0.7070 0.5051 0.093 Uiso 1 1 calc R . . C21 C 0.6822(5) 0.7435(3) 0.4679(2) 0.0771(17) Uani 1 1 d . . . H21 H 0.7276 0.7584 0.4940 0.093 Uiso 1 1 calc R . . C22 C 0.6989(5) 0.7522(3) 0.4226(2) 0.0685(14) Uani 1 1 d . . . H22 H 0.7564 0.7727 0.4182 0.082 Uiso 1 1 calc R . . C23 C 0.7557(3) 0.8221(2) 0.10934(17) 0.0473(10) Uani 1 1 d . . . C24 C 0.8181(3) 0.8615(2) 0.10710(18) 0.0536(11) Uani 1 1 d . A . C25 C 1.0328(5) 0.8198(4) 0.1673(3) 0.086(2) Uani 0.815(4) 1 d PD A 1 H25A H 0.9730 0.7975 0.1700 0.129 Uiso 0.815(4) 1 calc PR A 1 H25B H 1.0511 0.8535 0.1930 0.129 Uiso 0.815(4) 1 calc PR A 1 H25C H 1.0812 0.7831 0.1687 0.129 Uiso 0.815(4) 1 calc PR A 1 C26 C 1.0221(4) 0.8594(3) 0.1204(3) 0.0671(18) Uani 0.815(4) 1 d PD A 1 H26 H 1.0075 0.8225 0.0955 0.081 Uiso 0.815(4) 1 calc PR A 1 C27 C 1.1150(5) 0.8937(5) 0.1145(4) 0.089(3) Uani 0.815(4) 1 d PD A 1 H27A H 1.1078 0.9151 0.0834 0.134 Uiso 0.815(4) 1 calc PR A 1 H27B H 1.1642 0.8574 0.1179 0.134 Uiso 0.815(4) 1 calc PR A 1 H27C H 1.1324 0.9305 0.1383 0.134 Uiso 0.815(4) 1 calc PR A 1 C28 C 0.9196(5) 0.9237(4) 0.0160(2) 0.0716(19) Uani 0.815(4) 1 d PD A 1 H28A H 0.9754 0.8938 0.0243 0.107 Uiso 0.815(4) 1 calc PR A 1 H28B H 0.9240 0.9515 -0.0119 0.107 Uiso 0.815(4) 1 calc PR A 1 H28C H 0.8635 0.8937 0.0098 0.107 Uiso 0.815(4) 1 calc PR A 1 C29 C 0.9131(4) 0.9738(3) 0.0562(2) 0.0604(15) Uani 0.815(4) 1 d PD A 1 H29 H 0.9689 1.0059 0.0602 0.072 Uiso 0.815(4) 1 calc PR A 1 C30 C 0.8258(5) 1.0202(4) 0.0432(3) 0.0691(18) Uani 0.815(4) 1 d PD A 1 H30A H 0.8211 1.0523 0.0691 0.104 Uiso 0.815(4) 1 calc PR A 1 H30B H 0.7699 0.9899 0.0368 0.104 Uiso 0.815(4) 1 calc PR A 1 H30C H 0.8302 1.0481 0.0153 0.104 Uiso 0.815(4) 1 calc PR A 1 C31 C 0.8237(6) 1.0225(4) 0.1592(3) 0.077(2) Uani 0.815(4) 1 d PD A 1 H31A H 0.7693 0.9911 0.1510 0.116 Uiso 0.815(4) 1 calc PR A 1 H31B H 0.8226 1.0582 0.1347 0.116 Uiso 0.815(4) 1 calc PR A 1 H31C H 0.8214 1.0462 0.1889 0.116 Uiso 0.815(4) 1 calc PR A 1 C32 C 0.9138(4) 0.9787(3) 0.1639(2) 0.0618(16) Uani 0.815(4) 1 d PD A 1 H32 H 0.9134 0.9458 0.1908 0.074 Uiso 0.815(4) 1 calc PR A 1 C33 C 0.9999(6) 1.0258(4) 0.1777(3) 0.080(2) Uani 0.815(4) 1 d PD A 1 H33A H 1.0567 0.9967 0.1807 0.120 Uiso 0.815(4) 1 calc PR A 1 H33B H 0.9979 1.0489 0.2076 0.120 Uiso 0.815(4) 1 calc PR A 1 H33C H 1.0006 1.0621 0.1537 0.120 Uiso 0.815(4) 1 calc PR A 1 C125 C 0.988(2) 0.8772(19) 0.2104(8) 0.086(2) Uani 0.185(4) 1 d PD A 2 H12A H 0.9700 0.9210 0.2246 0.129 Uiso 0.185(4) 1 calc PR A 2 H12B H 1.0413 0.8554 0.2311 0.129 Uiso 0.185(4) 1 calc PR A 2 H12C H 0.9349 0.8441 0.2055 0.129 Uiso 0.185(4) 1 calc PR A 2 C126 C 1.0151(13) 0.8942(13) 0.1641(6) 0.0671(18) Uani 0.185(4) 1 d PD A 2 H126 H 1.0476 0.9408 0.1715 0.081 Uiso 0.185(4) 1 calc PR A 2 C127 C 1.0963(17) 0.8483(19) 0.1559(12) 0.089(3) Uani 0.185(4) 1 d PD A 2 H12D H 1.1157 0.8629 0.1269 0.134 Uiso 0.185(4) 1 calc PR A 2 H12E H 1.0766 0.7984 0.1535 0.134 Uiso 0.185(4) 1 calc PR A 2 H12F H 1.1490 0.8538 0.1820 0.134 Uiso 0.185(4) 1 calc PR A 2 C128 C 0.8995(19) 0.879(2) 0.0170(7) 0.0716(19) Uani 0.185(4) 1 d PD A 2 H12G H 0.8486 0.8502 0.0249 0.107 Uiso 0.185(4) 1 calc PR A 2 H12H H 0.9277 0.8548 -0.0066 0.107 Uiso 0.185(4) 1 calc PR A 2 H12I H 0.8745 0.9252 0.0048 0.107 Uiso 0.185(4) 1 calc PR A 2 C129 C 0.9741(14) 0.8911(12) 0.0608(6) 0.0604(15) Uani 0.185(4) 1 d PD A 2 H129 H 1.0029 0.8435 0.0693 0.072 Uiso 0.185(4) 1 calc PR A 2 C130 C 1.0527(17) 0.9380(15) 0.0503(10) 0.0691(18) Uani 0.185(4) 1 d PD A 2 H13A H 1.1020 0.9416 0.0781 0.104 Uiso 0.185(4) 1 calc PR A 2 H13B H 1.0280 0.9855 0.0413 0.104 Uiso 0.185(4) 1 calc PR A 2 H13C H 1.0788 0.9173 0.0246 0.104 Uiso 0.185(4) 1 calc PR A 2 C131 C 0.808(2) 1.0362(15) 0.0786(10) 0.077(2) Uani 0.185(4) 1 d PD A 2 H13D H 0.8245 1.0265 0.0480 0.116 Uiso 0.185(4) 1 calc PR A 2 H13E H 0.7951 1.0869 0.0812 0.116 Uiso 0.185(4) 1 calc PR A 2 H13F H 0.7526 1.0086 0.0819 0.116 Uiso 0.185(4) 1 calc PR A 2 C132 C 0.8894(17) 1.0152(8) 0.1166(7) 0.0618(16) Uani 0.185(4) 1 d PD A 2 H132 H 0.9447 1.0439 0.1117 0.074 Uiso 0.185(4) 1 calc PR A 2 C133 C 0.870(3) 1.0349(17) 0.1648(9) 0.080(2) Uani 0.185(4) 1 d PD A 2 H13G H 0.9230 1.0194 0.1888 0.120 Uiso 0.185(4) 1 calc PR A 2 H13H H 0.8127 1.0115 0.1698 0.120 Uiso 0.185(4) 1 calc PR A 2 H13I H 0.8630 1.0865 0.1667 0.120 Uiso 0.185(4) 1 calc PR A 2 C34 C 0.4414(3) 0.6538(2) 0.13231(17) 0.0457(10) Uani 1 1 d . . . C35 C 0.3764(3) 0.6180(2) 0.13971(18) 0.0497(11) Uani 1 1 d . . . C36 C 0.0771(4) 0.5827(4) 0.1315(3) 0.0820(19) Uani 1 1 d . . . H36A H 0.0237 0.6153 0.1287 0.123 Uiso 1 1 calc R . . H36B H 0.0773 0.5509 0.1581 0.123 Uiso 1 1 calc R . . H36C H 0.0718 0.5545 0.1029 0.123 Uiso 1 1 calc R . . C37 C 0.1689(4) 0.6257(3) 0.1390(2) 0.0673(15) Uani 1 1 d . . . H37 H 0.1686 0.6566 0.1668 0.081 Uiso 1 1 calc R . . C38 C 0.1702(4) 0.6755(4) 0.0975(3) 0.089(2) Uani 1 1 d . . . H38A H 0.1721 0.6472 0.0695 0.133 Uiso 1 1 calc R . . H38B H 0.2258 0.7060 0.1042 0.133 Uiso 1 1 calc R . . H38C H 0.1136 0.7050 0.0925 0.133 Uiso 1 1 calc R . . C39 C 0.2540(6) 0.4971(4) 0.0663(2) 0.090(2) Uani 1 1 d . . . H39A H 0.3097 0.5210 0.0592 0.135 Uiso 1 1 calc R . . H39B H 0.1989 0.5273 0.0566 0.135 Uiso 1 1 calc R . . H39C H 0.2449 0.4519 0.0494 0.135 Uiso 1 1 calc R . . C40 C 0.2673(4) 0.4830(3) 0.1186(2) 0.0597(13) Uani 1 1 d . . . H40 H 0.2101 0.4574 0.1243 0.072 Uiso 1 1 calc R . . C41 C 0.3502(4) 0.4336(3) 0.1336(3) 0.0772(18) Uani 1 1 d . . . H41A H 0.3411 0.3902 0.1147 0.116 Uiso 1 1 calc R . . H41B H 0.3549 0.4214 0.1666 0.116 Uiso 1 1 calc R . . H41C H 0.4079 0.4573 0.1290 0.116 Uiso 1 1 calc R . . C42 C 0.3126(4) 0.6147(3) 0.2470(2) 0.0672(14) Uani 1 1 d . . . H42A H 0.2547 0.6423 0.2385 0.101 Uiso 1 1 calc R . . H42B H 0.3659 0.6430 0.2413 0.101 Uiso 1 1 calc R . . H42C H 0.3218 0.6019 0.2801 0.101 Uiso 1 1 calc R . . C43 C 0.3052(4) 0.5467(3) 0.21741(19) 0.0568(12) Uani 1 1 d . . . H43 H 0.3684 0.5238 0.2235 0.068 Uiso 1 1 calc R . . C44 C 0.2366(4) 0.4944(3) 0.2335(2) 0.0678(15) Uani 1 1 d . . . H44A H 0.2415 0.4980 0.2674 0.102 Uiso 1 1 calc R . . H44B H 0.2520 0.4459 0.2253 0.102 Uiso 1 1 calc R . . H44C H 0.1724 0.5059 0.2181 0.102 Uiso 1 1 calc R . . Si3 Si 0.41568(9) 0.14903(6) 0.14312(5) 0.0452(3) Uani 1 1 d . . . Si4 Si -0.26039(8) 0.49413(6) 0.13661(4) 0.0395(3) Uani 1 1 d . . . C51 C 0.1727(3) 0.3059(2) 0.26270(16) 0.0463(10) Uani 1 1 d . . . H51 H 0.2098 0.2895 0.2910 0.056 Uiso 1 1 calc R . . C52 C 0.1994(3) 0.2906(2) 0.22167(16) 0.0442(10) Uani 1 1 d . . . H52 H 0.2543 0.2630 0.2219 0.053 Uiso 1 1 calc R . . C53 C 0.1477(3) 0.31481(19) 0.17842(15) 0.0376(8) Uani 1 1 d . . . C54 C 0.1740(3) 0.29878(19) 0.13534(16) 0.0400(9) Uani 1 1 d . . . C55 C 0.1218(3) 0.3265(2) 0.09311(15) 0.0398(9) Uani 1 1 d . . . C56 C 0.1482(3) 0.3115(3) 0.04911(17) 0.0496(10) Uani 1 1 d . . . H56 H 0.2010 0.2821 0.0480 0.059 Uiso 1 1 calc R . . C57 C 0.0984(4) 0.3388(3) 0.00905(18) 0.0579(12) Uani 1 1 d . . . H57 H 0.1157 0.3276 -0.0200 0.070 Uiso 1 1 calc R . . C58 C 0.0214(4) 0.3835(3) 0.01015(18) 0.0584(12) Uani 1 1 d . . . H58 H -0.0110 0.4041 -0.0180 0.070 Uiso 1 1 calc R . . C59 C -0.0074(3) 0.3978(3) 0.05112(17) 0.0495(10) Uani 1 1 d . . . H59 H -0.0606 0.4273 0.0510 0.059 Uiso 1 1 calc R . . C60 C 0.0412(3) 0.3693(2) 0.09404(15) 0.0403(9) Uani 1 1 d . . . C61 C 0.0123(3) 0.3823(2) 0.13689(15) 0.0385(9) Uani 1 1 d . . . C62 C 0.0649(3) 0.35606(19) 0.17899(15) 0.0375(8) Uani 1 1 d . . . C63 C 0.0382(3) 0.36976(19) 0.22275(15) 0.0381(9) Uani 1 1 d . . . H63 H -0.0174 0.3962 0.2232 0.046 Uiso 1 1 calc R . . C64 C 0.0896(3) 0.3461(2) 0.26421(16) 0.0422(9) Uani 1 1 d . . . C65 C 0.0584(3) 0.3634(2) 0.30765(16) 0.0425(9) Uani 1 1 d . . . H65 H -0.0017 0.3847 0.3050 0.051 Uiso 1 1 calc R . . C66 C 0.1063(3) 0.3520(2) 0.35077(16) 0.0474(10) Uani 1 1 d . . . H66 H 0.1654 0.3291 0.3532 0.057 Uiso 1 1 calc R . . C67 C 0.0774(4) 0.3712(2) 0.39476(17) 0.0503(11) Uani 1 1 d . . . C68 C -0.0080(4) 0.4032(2) 0.39690(19) 0.0534(11) Uani 1 1 d . . . H68 H -0.0514 0.4123 0.3689 0.064 Uiso 1 1 calc R . . C69 C -0.0308(4) 0.4219(3) 0.4394(2) 0.0652(14) Uani 1 1 d . . . H69 H -0.0896 0.4433 0.4405 0.078 Uiso 1 1 calc R . . C70 C 0.0325(5) 0.4091(3) 0.4802(2) 0.0722(17) Uani 1 1 d . . . H70 H 0.0176 0.4228 0.5093 0.087 Uiso 1 1 calc R . . C71 C 0.1170(5) 0.3768(3) 0.4790(2) 0.0700(15) Uani 1 1 d . . . H71 H 0.1598 0.3672 0.5071 0.084 Uiso 1 1 calc R . . C72 C 0.1392(4) 0.3584(3) 0.43645(18) 0.0625(13) Uani 1 1 d . . . H72 H 0.1978 0.3364 0.4357 0.075 Uiso 1 1 calc R . . C73 C 0.2542(3) 0.2548(2) 0.13489(15) 0.0418(9) Uani 1 1 d . . . C74 C 0.3215(3) 0.2159(2) 0.13633(16) 0.0455(10) Uani 1 1 d . . . C75 C 0.5482(4) 0.2628(3) 0.1401(3) 0.0749(17) Uani 1 1 d . . . H75A H 0.5804 0.2601 0.1727 0.112 Uiso 1 1 calc R . . H75B H 0.4916 0.2919 0.1379 0.112 Uiso 1 1 calc R . . H75C H 0.5901 0.2842 0.1212 0.112 Uiso 1 1 calc R . . C76 C 0.5210(3) 0.1877(3) 0.1220(2) 0.0577(12) Uani 1 1 d . . . H76 H 0.5023 0.1921 0.0874 0.069 Uiso 1 1 calc R . . C77 C 0.6065(4) 0.1380(3) 0.1307(3) 0.0798(19) Uani 1 1 d . . . H77A H 0.6548 0.1564 0.1145 0.120 Uiso 1 1 calc R . . H77B H 0.5875 0.0904 0.1189 0.120 Uiso 1 1 calc R . . H77C H 0.6316 0.1355 0.1642 0.120 Uiso 1 1 calc R . . C78 C 0.2862(4) 0.0358(3) 0.1226(2) 0.0657(14) Uani 1 1 d . . . H78A H 0.2334 0.0689 0.1205 0.099 Uiso 1 1 calc R . . H78B H 0.3069 0.0214 0.1552 0.099 Uiso 1 1 calc R . . H78C H 0.2664 -0.0062 0.1035 0.099 Uiso 1 1 calc R . . C79 C 0.3675(4) 0.0725(2) 0.10497(19) 0.0551(12) Uani 1 1 d . . . H79 H 0.4190 0.0368 0.1062 0.066 Uiso 1 1 calc R . . C80 C 0.3373(5) 0.0951(3) 0.0542(2) 0.0733(16) Uani 1 1 d . . . H80A H 0.2874 0.0635 0.0388 0.110 Uiso 1 1 calc R . . H80B H 0.3910 0.0922 0.0383 0.110 Uiso 1 1 calc R . . H80C H 0.3141 0.1441 0.0530 0.110 Uiso 1 1 calc R . . C81 C 0.4703(4) 0.1839(3) 0.24025(19) 0.0656(14) Uani 1 1 d . . . H81A H 0.4699 0.1688 0.2724 0.098 Uiso 1 1 calc R . . H81B H 0.4298 0.2255 0.2328 0.098 Uiso 1 1 calc R . . H81C H 0.5345 0.1961 0.2371 0.098 Uiso 1 1 calc R . . C82 C 0.4340(4) 0.1231(2) 0.20651(18) 0.0535(11) Uani 1 1 d . . . H82 H 0.3705 0.1107 0.2128 0.064 Uiso 1 1 calc R . . C83 C 0.4944(4) 0.0561(3) 0.2180(2) 0.0668(14) Uani 1 1 d . . . H83A H 0.5601 0.0675 0.2176 0.100 Uiso 1 1 calc R . . H83B H 0.4727 0.0192 0.1948 0.100 Uiso 1 1 calc R . . H83C H 0.4888 0.0388 0.2491 0.100 Uiso 1 1 calc R . . C84 C -0.0732(3) 0.4209(2) 0.13755(15) 0.0407(9) Uani 1 1 d . . . C85 C -0.1456(3) 0.4507(2) 0.13843(15) 0.0418(9) Uani 1 1 d . . . C86 C -0.1760(3) 0.6223(2) 0.17468(17) 0.0515(11) Uani 1 1 d . . . H86A H -0.1150 0.5984 0.1784 0.077 Uiso 1 1 calc R . . H86B H -0.2037 0.6138 0.2024 0.077 Uiso 1 1 calc R . . H86C H -0.1676 0.6734 0.1708 0.077 Uiso 1 1 calc R . . C87 C -0.2411(3) 0.5928(2) 0.13162(15) 0.0398(9) Uani 1 1 d . . . H87 H -0.3033 0.6167 0.1294 0.048 Uiso 1 1 calc R . . C88 C -0.2032(3) 0.6113(2) 0.08768(17) 0.0485(10) Uani 1 1 d . . . H88A H -0.1915 0.6625 0.0869 0.073 Uiso 1 1 calc R . . H88B H -0.2492 0.5977 0.0601 0.073 Uiso 1 1 calc R . . H88C H -0.1444 0.5855 0.0878 0.073 Uiso 1 1 calc R . . C89 C -0.4278(4) 0.5048(3) 0.06791(19) 0.0615(13) Uani 1 1 d . . . H89A H -0.4072 0.5493 0.0555 0.092 Uiso 1 1 calc R . . H89B H -0.4586 0.5152 0.0943 0.092 Uiso 1 1 calc R . . H89C H -0.4720 0.4805 0.0434 0.092 Uiso 1 1 calc R . . C90 C -0.3431(3) 0.4573(2) 0.08406(17) 0.0493(10) Uani 1 1 d . . . H90 H -0.3680 0.4116 0.0943 0.059 Uiso 1 1 calc R . . C91 C -0.2947(4) 0.4390(3) 0.04356(19) 0.0640(14) Uani 1 1 d . . . H91A H -0.3362 0.4508 0.0141 0.096 Uiso 1 1 calc R . . H91B H -0.2804 0.3881 0.0442 0.096 Uiso 1 1 calc R . . H91C H -0.2364 0.4663 0.0463 0.096 Uiso 1 1 calc R . . C92 C -0.2292(4) 0.4652(3) 0.23524(19) 0.0660(14) Uani 1 1 d . . . H92A H -0.2094 0.5136 0.2448 0.099 Uiso 1 1 calc R . . H92B H -0.1752 0.4383 0.2289 0.099 Uiso 1 1 calc R . . H92C H -0.2545 0.4419 0.2603 0.099 Uiso 1 1 calc R . . C93 C -0.3047(3) 0.4682(3) 0.19124(17) 0.0514(11) Uani 1 1 d . . . H93 H -0.3290 0.4186 0.1859 0.062 Uiso 1 1 calc R . . C94 C -0.3884(4) 0.5134(3) 0.1990(2) 0.0689(15) Uani 1 1 d . . . H94A H -0.4144 0.4938 0.2250 0.103 Uiso 1 1 calc R . . H94B H -0.4367 0.5131 0.1706 0.103 Uiso 1 1 calc R . . H94C H -0.3676 0.5623 0.2063 0.103 Uiso 1 1 calc R . . 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 0.0501(7) 0.0408(6) 0.0623(8) -0.0041(5) 0.0158(6) -0.0161(5) Si2 0.0441(7) 0.0369(6) 0.0687(8) 0.0054(5) 0.0097(6) -0.0104(5) C1 0.052(3) 0.042(2) 0.062(3) -0.009(2) 0.009(2) -0.005(2) C2 0.046(2) 0.039(2) 0.067(3) -0.004(2) 0.016(2) -0.0075(19) C3 0.041(2) 0.0279(18) 0.058(3) -0.0028(17) 0.0134(18) -0.0013(16) C4 0.038(2) 0.0249(18) 0.066(3) -0.0011(17) 0.0155(19) -0.0026(16) C5 0.044(2) 0.0268(18) 0.059(3) 0.0023(17) 0.0109(19) 0.0009(17) C6 0.051(3) 0.032(2) 0.064(3) 0.0103(19) 0.014(2) 0.0023(18) C7 0.070(3) 0.040(2) 0.054(3) 0.009(2) 0.010(2) 0.005(2) C8 0.064(3) 0.040(2) 0.060(3) 0.004(2) -0.001(2) -0.001(2) C9 0.052(3) 0.037(2) 0.059(3) 0.0069(19) 0.003(2) -0.0054(19) C10 0.041(2) 0.0256(18) 0.057(3) 0.0047(16) 0.0081(18) 0.0018(16) C11 0.035(2) 0.0262(18) 0.062(3) 0.0029(17) 0.0098(18) 0.0004(15) C12 0.034(2) 0.0267(18) 0.062(3) 0.0012(17) 0.0115(18) 0.0042(15) C13 0.042(2) 0.033(2) 0.062(3) 0.0040(18) 0.0138(19) 0.0023(17) C14 0.048(2) 0.034(2) 0.058(3) 0.0019(18) 0.014(2) 0.0073(18) C15 0.052(3) 0.037(2) 0.066(3) 0.005(2) 0.014(2) 0.0089(19) C16 0.052(3) 0.045(2) 0.062(3) 0.001(2) 0.013(2) 0.013(2) C17 0.067(3) 0.042(2) 0.063(3) 0.004(2) 0.019(2) 0.018(2) C18 0.066(3) 0.046(3) 0.068(3) 0.009(2) 0.014(2) 0.018(2) C19 0.088(4) 0.052(3) 0.079(4) 0.013(3) 0.034(3) 0.022(3) C20 0.114(5) 0.058(3) 0.065(4) 0.008(3) 0.030(4) 0.023(3) C21 0.101(5) 0.067(4) 0.066(4) -0.006(3) 0.022(3) 0.008(3) C22 0.081(4) 0.061(3) 0.064(3) -0.003(3) 0.017(3) 0.009(3) C23 0.047(2) 0.034(2) 0.065(3) -0.0027(19) 0.020(2) -0.0053(19) C24 0.053(3) 0.042(2) 0.070(3) -0.009(2) 0.023(2) -0.013(2) C25 0.060(4) 0.077(5) 0.117(7) 0.041(5) 0.008(4) 0.011(4) C26 0.048(3) 0.055(4) 0.100(5) 0.004(3) 0.016(3) -0.006(3) C27 0.044(4) 0.089(6) 0.137(8) 0.011(5) 0.020(4) 0.004(4) C28 0.074(4) 0.075(5) 0.069(4) -0.003(4) 0.021(3) -0.011(4) C29 0.061(4) 0.049(3) 0.074(4) 0.004(3) 0.022(3) -0.016(3) C30 0.072(4) 0.051(3) 0.082(5) 0.002(3) 0.007(3) -0.003(3) C31 0.087(5) 0.065(4) 0.080(5) -0.017(4) 0.018(4) 0.000(4) C32 0.070(4) 0.045(3) 0.068(4) -0.003(3) 0.008(3) -0.008(3) C33 0.092(5) 0.064(4) 0.081(5) -0.016(4) 0.008(4) -0.027(4) C125 0.060(4) 0.077(5) 0.117(7) 0.041(5) 0.008(4) 0.011(4) C126 0.048(3) 0.055(4) 0.100(5) 0.004(3) 0.016(3) -0.006(3) C127 0.044(4) 0.089(6) 0.137(8) 0.011(5) 0.020(4) 0.004(4) C128 0.074(4) 0.075(5) 0.069(4) -0.003(4) 0.021(3) -0.011(4) C129 0.061(4) 0.049(3) 0.074(4) 0.004(3) 0.022(3) -0.016(3) C130 0.072(4) 0.051(3) 0.082(5) 0.002(3) 0.007(3) -0.003(3) C131 0.087(5) 0.065(4) 0.080(5) -0.017(4) 0.018(4) 0.000(4) C132 0.070(4) 0.045(3) 0.068(4) -0.003(3) 0.008(3) -0.008(3) C133 0.092(5) 0.064(4) 0.081(5) -0.016(4) 0.008(4) -0.027(4) C34 0.044(2) 0.031(2) 0.061(3) 0.0041(18) 0.0075(19) -0.0005(17) C35 0.044(2) 0.037(2) 0.068(3) 0.006(2) 0.009(2) -0.0060(19) C36 0.047(3) 0.079(4) 0.118(5) 0.024(4) 0.008(3) -0.013(3) C37 0.048(3) 0.053(3) 0.099(4) 0.011(3) 0.009(3) -0.003(2) C38 0.058(3) 0.071(4) 0.130(6) 0.039(4) 0.000(3) -0.007(3) C39 0.119(6) 0.078(4) 0.074(4) -0.016(3) 0.020(4) -0.044(4) C40 0.056(3) 0.051(3) 0.074(3) -0.005(2) 0.016(2) -0.019(2) C41 0.070(4) 0.051(3) 0.117(5) -0.022(3) 0.032(3) -0.018(3) C42 0.078(4) 0.046(3) 0.080(4) -0.003(3) 0.022(3) -0.014(3) C43 0.060(3) 0.041(2) 0.069(3) 0.006(2) 0.012(2) -0.010(2) C44 0.088(4) 0.046(3) 0.072(4) 0.004(2) 0.021(3) -0.022(3) Si3 0.0452(6) 0.0339(6) 0.0580(7) 0.0018(5) 0.0133(5) 0.0069(5) Si4 0.0377(6) 0.0327(5) 0.0483(6) 0.0028(4) 0.0089(5) 0.0019(4) C51 0.053(3) 0.033(2) 0.052(3) 0.0011(18) 0.008(2) 0.0059(18) C52 0.048(2) 0.0302(19) 0.056(3) -0.0004(17) 0.0128(19) 0.0103(17) C53 0.036(2) 0.0251(17) 0.053(2) -0.0018(16) 0.0109(17) -0.0021(15) C54 0.041(2) 0.0235(17) 0.058(3) -0.0020(16) 0.0136(18) 0.0006(15) C55 0.034(2) 0.0323(19) 0.054(2) -0.0001(17) 0.0102(17) -0.0069(16) C56 0.046(2) 0.048(2) 0.057(3) -0.004(2) 0.018(2) -0.004(2) C57 0.054(3) 0.072(3) 0.052(3) 0.001(2) 0.018(2) -0.007(2) C58 0.053(3) 0.070(3) 0.052(3) 0.013(2) 0.011(2) -0.004(2) C59 0.039(2) 0.050(2) 0.058(3) 0.006(2) 0.0069(19) -0.0025(19) C60 0.037(2) 0.0318(19) 0.053(2) 0.0002(17) 0.0119(17) -0.0054(16) C61 0.034(2) 0.0261(17) 0.056(2) -0.0003(16) 0.0103(17) -0.0059(15) C62 0.040(2) 0.0228(17) 0.052(2) -0.0027(15) 0.0139(17) -0.0062(15) C63 0.0348(19) 0.0252(17) 0.055(2) -0.0043(16) 0.0100(17) 0.0001(15) C64 0.048(2) 0.0272(18) 0.054(2) -0.0037(17) 0.0154(19) -0.0047(16) C65 0.045(2) 0.0272(18) 0.058(3) -0.0019(17) 0.0158(19) -0.0020(16) C66 0.055(3) 0.034(2) 0.057(3) -0.0029(18) 0.018(2) 0.0006(19) C67 0.064(3) 0.036(2) 0.055(3) -0.0046(19) 0.020(2) -0.011(2) C68 0.057(3) 0.041(2) 0.067(3) -0.010(2) 0.025(2) -0.016(2) C69 0.075(4) 0.050(3) 0.079(4) -0.016(3) 0.036(3) -0.019(3) C70 0.099(5) 0.059(3) 0.067(4) -0.019(3) 0.038(3) -0.028(3) C71 0.084(4) 0.069(4) 0.057(3) -0.009(3) 0.015(3) -0.015(3) C72 0.078(4) 0.055(3) 0.058(3) -0.004(2) 0.022(3) -0.013(3) C73 0.043(2) 0.0325(19) 0.051(2) -0.0025(17) 0.0128(18) -0.0024(17) C74 0.048(2) 0.035(2) 0.055(3) -0.0036(18) 0.0120(19) 0.0046(18) C75 0.056(3) 0.052(3) 0.118(5) 0.014(3) 0.022(3) -0.006(2) C76 0.049(3) 0.048(3) 0.079(3) 0.011(2) 0.019(2) 0.010(2) C77 0.052(3) 0.065(4) 0.128(6) 0.021(4) 0.030(3) 0.008(3) C78 0.064(3) 0.047(3) 0.087(4) -0.012(3) 0.014(3) -0.007(2) C79 0.057(3) 0.039(2) 0.072(3) -0.010(2) 0.018(2) 0.008(2) C80 0.086(4) 0.066(3) 0.069(4) -0.020(3) 0.017(3) -0.003(3) C81 0.078(4) 0.051(3) 0.063(3) -0.002(2) 0.000(3) 0.010(3) C82 0.057(3) 0.041(2) 0.061(3) 0.007(2) 0.007(2) 0.003(2) C83 0.078(4) 0.040(3) 0.077(4) 0.009(2) 0.001(3) 0.006(2) C84 0.042(2) 0.0312(19) 0.049(2) 0.0003(16) 0.0096(17) -0.0041(17) C85 0.038(2) 0.036(2) 0.053(2) 0.0009(17) 0.0098(17) 0.0007(17) C86 0.050(3) 0.038(2) 0.064(3) -0.001(2) 0.006(2) -0.0015(19) C87 0.036(2) 0.0334(19) 0.050(2) 0.0011(16) 0.0095(17) 0.0027(16) C88 0.046(2) 0.041(2) 0.060(3) 0.0048(19) 0.014(2) -0.0028(19) C89 0.054(3) 0.062(3) 0.063(3) -0.002(2) -0.002(2) -0.003(2) C90 0.050(3) 0.037(2) 0.059(3) 0.0002(19) 0.007(2) -0.0045(19) C91 0.066(3) 0.066(3) 0.058(3) -0.016(2) 0.008(2) -0.011(3) C92 0.071(3) 0.065(3) 0.065(3) 0.017(3) 0.020(3) 0.012(3) C93 0.046(2) 0.053(3) 0.056(3) 0.008(2) 0.013(2) -0.001(2) C94 0.060(3) 0.087(4) 0.064(3) 0.013(3) 0.022(3) 0.014(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_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Si1 C26 . . 1.838(6) y Si1 C24 . . 1.847(5) y Si1 C132 . . 1.858(13) y Si1 C129 . . 1.884(13) y Si1 C32 . . 1.891(6) y Si1 C29 . . 1.900(6) y Si1 C126 . . 1.906(13) y Si2 C35 . . 1.847(5) y Si2 C40 . . 1.870(5) y Si2 C43 . . 1.873(5) y Si2 C37 . . 1.893(5) y C1 C2 . . 1.357(7) y C1 C14 . . 1.428(6) y C1 H1 . . 0.9500 ? C2 C3 . . 1.425(6) y C2 H2 . . 0.9500 ? C3 C4 . . 1.403(6) y C3 C12 . . 1.428(6) y C4 C5 . . 1.410(6) y C4 C23 . . 1.446(6) y C5 C6 . . 1.417(6) y C5 C10 . . 1.430(6) y C6 C7 . . 1.361(7) y C6 H6 . . 0.9500 ? C7 C8 . . 1.408(7) y C7 H7 . . 0.9500 ? C8 C9 . . 1.361(7) y C8 H8 . . 0.9500 ? C9 C10 . . 1.423(6) y C9 H9 . . 0.9500 ? C10 C11 . . 1.417(6) y C11 C12 . . 1.417(6) y C11 C34 . . 1.433(6) y C12 C13 . . 1.415(6) y C13 C14 . . 1.373(6) y C13 H13 . . 0.9500 ? C14 C15 . . 1.453(7) y C15 C16 . . 1.340(7) y C15 H15 . . 0.9500 ? C16 C17 . . 1.468(7) y C16 H16 . . 0.9500 ? C17 C22 . . 1.379(8) y C17 C18 . . 1.393(8) y C18 C19 . . 1.394(8) y C18 H18 . . 0.9500 ? C19 C20 . . 1.374(9) y C19 H19 . . 0.9500 ? C20 C21 . . 1.374(9) y C20 H20 . . 0.9500 ? C21 C22 . . 1.397(8) y C21 H21 . . 0.9500 ? C22 H22 . . 0.9500 ? C23 C24 . . 1.181(6) y C25 C26 . . 1.540(9) y C25 H25a . . 0.9800 ? C25 H25b . . 0.9800 ? C25 H25c . . 0.9800 ? C26 C27 . . 1.534(8) y C26 H26 . . 1.0000 ? C27 H27a . . 0.9800 ? C27 H27b . . 0.9800 ? C27 H27c . . 0.9800 ? C28 C29 . . 1.520(8) y C28 H28a . . 0.9800 ? C28 H28b . . 0.9800 ? C28 H28c . . 0.9800 ? C29 C30 . . 1.528(8) y C29 H29 . . 1.0000 ? C30 H30a . . 0.9800 ? C30 H30b . . 0.9800 ? C30 H30c . . 0.9800 ? C31 C32 . . 1.530(9) y C31 H31a . . 0.9800 ? C31 H31b . . 0.9800 ? C31 H31c . . 0.9800 ? C32 C33 . . 1.525(8) y C32 H32 . . 1.0000 ? C33 H33a . . 0.9800 ? C33 H33b . . 0.9800 ? C33 H33c . . 0.9800 ? C125 C126 . . 1.508(14) y C125 H12a . . 0.9800 ? C125 H12b . . 0.9800 ? C125 H12c . . 0.9800 ? C126 C127 . . 1.516(14) y C126 H126 . . 1.0000 ? C127 H12d . . 0.9800 ? C127 H12e . . 0.9800 ? C127 H12f . . 0.9800 ? C128 C129 . . 1.528(14) y C128 H12g . . 0.9800 ? C128 H12h . . 0.9800 ? C128 H12i . . 0.9800 ? C129 C130 . . 1.518(14) y C129 H129 . . 1.0000 ? C130 H13a . . 0.9800 ? C130 H13b . . 0.9800 ? C130 H13c . . 0.9800 ? C131 C132 . . 1.513(14) y C131 H13d . . 0.9800 ? C131 H13e . . 0.9800 ? C131 H13f . . 0.9800 ? C132 C133 . . 1.527(15) y C132 H132 . . 1.0000 ? C133 H13g . . 0.9800 ? C133 H13h . . 0.9800 ? C133 H13i . . 0.9800 ? C34 C35 . . 1.210(6) y C36 C37 . . 1.540(7) y C36 H36a . . 0.9800 ? C36 H36b . . 0.9800 ? C36 H36c . . 0.9800 ? C37 C38 . . 1.533(8) y C37 H37 . . 1.0000 ? C38 H38a . . 0.9800 ? C38 H38b . . 0.9800 ? C38 H38c . . 0.9800 ? C39 C40 . . 1.526(8) y C39 H39a . . 0.9800 ? C39 H39b . . 0.9800 ? C39 H39c . . 0.9800 ? C40 C41 . . 1.519(8) y C40 H40 . . 1.0000 ? C41 H41a . . 0.9800 ? C41 H41b . . 0.9800 ? C41 H41c . . 0.9800 ? C42 C43 . . 1.535(7) y C42 H42a . . 0.9800 ? C42 H42b . . 0.9800 ? C42 H42c . . 0.9800 ? C43 C44 . . 1.534(7) y C43 H43 . . 1.0000 ? C44 H44a . . 0.9800 ? C44 H44b . . 0.9800 ? C44 H44c . . 0.9800 ? Si3 C74 . . 1.841(4) y Si3 C79 . . 1.875(5) y Si3 C82 . . 1.883(5) y Si3 C76 . . 1.896(5) y Si4 C85 . . 1.848(4) y Si4 C87 . . 1.888(4) y Si4 C93 . . 1.890(5) y Si4 C90 . . 1.895(5) y C51 C52 . . 1.356(6) y C51 C64 . . 1.431(6) y C51 H51 . . 0.9500 ? C52 C53 . . 1.418(6) y C52 H52 . . 0.9500 ? C53 C54 . . 1.412(6) y C53 C62 . . 1.434(5) y C54 C55 . . 1.420(6) y C54 C73 . . 1.431(6) y C55 C60 . . 1.425(6) y C55 C56 . . 1.434(6) y C56 C57 . . 1.356(7) y C56 H56 . . 0.9500 ? C57 C58 . . 1.404(7) y C57 H57 . . 0.9500 ? C58 C59 . . 1.364(7) y C58 H58 . . 0.9500 ? C59 C60 . . 1.424(6) y C59 H59 . . 0.9500 ? C60 C61 . . 1.411(6) y C61 C62 . . 1.410(6) y C61 C84 . . 1.441(6) y C62 C63 . . 1.425(6) y C63 C64 . . 1.373(6) y C63 H63 . . 0.9500 ? C64 C65 . . 1.459(6) y C65 C66 . . 1.337(6) y C65 H65 . . 0.9500 ? C66 C67 . . 1.467(6) y C66 H66 . . 0.9500 ? C67 C68 . . 1.390(7) y C67 C72 . . 1.392(7) y C68 C69 . . 1.387(7) y C68 H68 . . 0.9500 ? C69 C70 . . 1.383(9) y C69 H69 . . 0.9500 ? C70 C71 . . 1.375(9) y C70 H70 . . 0.9500 ? C71 C72 . . 1.382(8) y C71 H71 . . 0.9500 ? C72 H72 . . 0.9500 ? C73 C74 . . 1.215(6) y C75 C76 . . 1.534(8) y C75 H75a . . 0.9800 ? C75 H75b . . 0.9800 ? C75 H75c . . 0.9800 ? C76 C77 . . 1.537(7) y C76 H76 . . 1.0000 ? C77 H77a . . 0.9800 ? C77 H77b . . 0.9800 ? C77 H77c . . 0.9800 ? C78 C79 . . 1.536(7) y C78 H78a . . 0.9800 ? C78 H78b . . 0.9800 ? C78 H78c . . 0.9800 ? C79 C80 . . 1.524(8) y C79 H79 . . 1.0000 ? C80 H80a . . 0.9800 ? C80 H80b . . 0.9800 ? C80 H80c . . 0.9800 ? C81 C82 . . 1.537(7) y C81 H81a . . 0.9800 ? C81 H81b . . 0.9800 ? C81 H81c . . 0.9800 ? C82 C83 . . 1.538(7) y C82 H82 . . 1.0000 ? C83 H83a . . 0.9800 ? C83 H83b . . 0.9800 ? C83 H83c . . 0.9800 ? C84 C85 . . 1.195(6) y C86 C87 . . 1.529(6) y C86 H86a . . 0.9800 ? C86 H86b . . 0.9800 ? C86 H86c . . 0.9800 ? C87 C88 . . 1.526(6) y C87 H87 . . 1.0000 ? C88 H88a . . 0.9800 ? C88 H88b . . 0.9800 ? C88 H88c . . 0.9800 ? C89 C90 . . 1.522(7) y C89 H89a . . 0.9800 ? C89 H89b . . 0.9800 ? C89 H89c . . 0.9800 ? C90 C91 . . 1.521(7) y C90 H90 . . 1.0000 ? C91 H91a . . 0.9800 ? C91 H91b . . 0.9800 ? C91 H91c . . 0.9800 ? C92 C93 . . 1.526(7) y C92 H92a . . 0.9800 ? C92 H92b . . 0.9800 ? C92 H92c . . 0.9800 ? C93 C94 . . 1.535(7) y C93 H93 . . 1.0000 ? C94 H94a . . 0.9800 ? C94 H94b . . 0.9800 ? C94 H94c . . 0.9800 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C26 SI1 C24 . . . 104.5(3) y C26 SI1 C132 . . . 142.5(8) y C24 SI1 C132 . . . 111.9(8) y C26 SI1 C129 . . . 59.6(8) y C24 SI1 C129 . . . 101.9(6) y C132 SI1 C129 . . . 118.8(10) y C26 SI1 C32 . . . 114.8(3) y C24 SI1 C32 . . . 104.2(3) y C132 SI1 C32 . . . 47.9(7) y C129 SI1 C32 . . . 153.9(6) y C26 SI1 C29 . . . 111.5(3) y C24 SI1 C29 . . . 109.3(3) y C132 SI1 C29 . . . 64.9(7) y C129 SI1 C29 . . . 56.2(7) y C32 SI1 C29 . . . 112.0(3) y C26 SI1 C126 . . . 45.6(7) y C24 SI1 C126 . . . 110.9(8) y C132 SI1 C126 . . . 110.0(10) y C129 SI1 C126 . . . 102.9(9) y C32 SI1 C126 . . . 69.6(7) y C29 SI1 C126 . . . 137.9(7) y C35 SI2 C40 . . . 107.4(2) y C35 SI2 C43 . . . 106.4(2) y C40 SI2 C43 . . . 110.5(2) y C35 SI2 C37 . . . 107.2(2) y C40 SI2 C37 . . . 113.6(3) y C43 SI2 C37 . . . 111.3(3) y C2 C1 C14 . . . 121.4(4) y C2 C1 H1 . . . 119.3 ? C14 C1 H1 . . . 119.3 ? C1 C2 C3 . . . 121.8(4) y C1 C2 H2 . . . 119.1 ? C3 C2 H2 . . . 119.1 ? C4 C3 C2 . . . 122.1(4) y C4 C3 C12 . . . 120.3(4) y C2 C3 C12 . . . 117.6(4) y C3 C4 C5 . . . 121.3(4) y C3 C4 C23 . . . 118.9(4) y C5 C4 C23 . . . 119.8(4) y C4 C5 C6 . . . 122.3(4) y C4 C5 C10 . . . 118.8(4) y C6 C5 C10 . . . 118.9(4) y C7 C6 C5 . . . 121.1(4) y C7 C6 H6 . . . 119.5 ? C5 C6 H6 . . . 119.5 ? C6 C7 C8 . . . 120.0(5) y C6 C7 H7 . . . 120.0 ? C8 C7 H7 . . . 120.0 ? C9 C8 C7 . . . 120.9(5) y C9 C8 H8 . . . 119.6 ? C7 C8 H8 . . . 119.6 ? C8 C9 C10 . . . 120.7(4) y C8 C9 H9 . . . 119.6 ? C10 C9 H9 . . . 119.6 ? C11 C10 C9 . . . 121.8(4) y C11 C10 C5 . . . 120.0(4) y C9 C10 C5 . . . 118.2(4) y C10 C11 C12 . . . 120.8(4) y C10 C11 C34 . . . 120.7(4) y C12 C11 C34 . . . 118.5(4) y C13 C12 C11 . . . 122.5(4) y C13 C12 C3 . . . 118.8(4) y C11 C12 C3 . . . 118.7(4) y C14 C13 C12 . . . 122.9(4) y C14 C13 H13 . . . 118.6 ? C12 C13 H13 . . . 118.6 ? C13 C14 C1 . . . 117.5(4) y C13 C14 C15 . . . 120.1(4) y C1 C14 C15 . . . 122.3(4) y C16 C15 C14 . . . 126.0(5) y C16 C15 H15 . . . 117.0 ? C14 C15 H15 . . . 117.0 ? C15 C16 C17 . . . 126.9(5) y C15 C16 H16 . . . 116.5 ? C17 C16 H16 . . . 116.5 ? C22 C17 C18 . . . 118.2(5) y C22 C17 C16 . . . 119.2(5) y C18 C17 C16 . . . 122.6(5) y C17 C18 C19 . . . 120.2(6) y C17 C18 H18 . . . 119.9 ? C19 C18 H18 . . . 119.9 ? C20 C19 C18 . . . 120.5(6) y C20 C19 H19 . . . 119.7 ? C18 C19 H19 . . . 119.7 ? C21 C20 C19 . . . 120.1(6) y C21 C20 H20 . . . 119.9 ? C19 C20 H20 . . . 119.9 ? C20 C21 C22 . . . 119.2(6) y C20 C21 H21 . . . 120.4 ? C22 C21 H21 . . . 120.4 ? C17 C22 C21 . . . 121.7(6) y C17 C22 H22 . . . 119.1 ? C21 C22 H22 . . . 119.1 ? C24 C23 C4 . . . 176.0(5) y C23 C24 SI1 . . . 172.2(5) y C26 C25 H25A . . . 109.5 ? C26 C25 H25B . . . 109.5 ? H25A C25 H25B . . . 109.5 ? C26 C25 H25C . . . 109.5 ? H25A C25 H25C . . . 109.5 ? H25B C25 H25C . . . 109.5 ? C27 C26 C25 . . . 111.0(6) y C27 C26 SI1 . . . 114.6(5) y C25 C26 SI1 . . . 111.6(5) y C27 C26 H26 . . . 106.4 ? C25 C26 H26 . . . 106.4 ? SI1 C26 H26 . . . 106.4 ? C26 C27 H27A . . . 109.5 ? C26 C27 H27B . . . 109.5 ? H27A C27 H27B . . . 109.5 ? C26 C27 H27C . . . 109.5 ? H27A C27 H27C . . . 109.5 ? H27B C27 H27C . . . 109.5 ? C29 C28 H28A . . . 109.5 ? C29 C28 H28B . . . 109.5 ? H28A C28 H28B . . . 109.5 ? C29 C28 H28C . . . 109.5 ? H28A C28 H28C . . . 109.5 ? H28B C28 H28C . . . 109.5 ? C28 C29 C30 . . . 109.3(6) y C28 C29 SI1 . . . 109.2(4) y C30 C29 SI1 . . . 115.7(5) y C28 C29 H29 . . . 107.5 ? C30 C29 H29 . . . 107.5 ? SI1 C29 H29 . . . 107.5 ? C29 C30 H30A . . . 109.5 ? C29 C30 H30B . . . 109.5 ? H30A C30 H30B . . . 109.5 ? C29 C30 H30C . . . 109.5 ? H30A C30 H30C . . . 109.5 ? H30B C30 H30C . . . 109.5 ? C32 C31 H31A . . . 109.5 ? C32 C31 H31B . . . 109.5 ? H31A C31 H31B . . . 109.5 ? C32 C31 H31C . . . 109.5 ? H31A C31 H31C . . . 109.5 ? H31B C31 H31C . . . 109.5 ? C33 C32 C31 . . . 110.9(6) y C33 C32 SI1 . . . 112.5(5) y C31 C32 SI1 . . . 114.6(5) y C33 C32 H32 . . . 106.0 ? C31 C32 H32 . . . 106.0 ? SI1 C32 H32 . . . 106.0 ? C32 C33 H33A . . . 109.5 ? C32 C33 H33B . . . 109.5 ? H33A C33 H33B . . . 109.5 ? C32 C33 H33C . . . 109.5 ? H33A C33 H33C . . . 109.5 ? H33B C33 H33C . . . 109.5 ? C126 C125 H12A . . . 109.5 ? C126 C125 H12B . . . 109.5 ? H12A C125 H12B . . . 109.5 ? C126 C125 H12C . . . 109.5 ? H12A C125 H12C . . . 109.5 ? H12B C125 H12C . . . 109.5 ? C125 C126 C127 . . . 111.1(18) y C125 C126 SI1 . . . 120.1(14) y C127 C126 SI1 . . . 118.8(15) y C125 C126 H126 . . . 100.6 ? C127 C126 H126 . . . 100.6 ? SI1 C126 H126 . . . 100.6 ? C126 C127 H12D . . . 109.5 ? C126 C127 H12E . . . 109.5 ? H12D C127 H12E . . . 109.5 ? C126 C127 H12F . . . 109.5 ? H12D C127 H12F . . . 109.5 ? H12E C127 H12F . . . 109.5 ? C129 C128 H12G . . . 109.5 ? C129 C128 H12H . . . 109.5 ? H12G C128 H12H . . . 109.5 ? C129 C128 H12I . . . 109.5 ? H12G C128 H12I . . . 109.5 ? H12H C128 H12I . . . 109.5 ? C130 C129 C128 . . . 111.0(18) y C130 C129 SI1 . . . 114.9(14) y C128 C129 SI1 . . . 112.1(14) y C130 C129 H129 . . . 106.0 ? C128 C129 H129 . . . 106.0 ? SI1 C129 H129 . . . 106.0 ? C129 C130 H13A . . . 109.5 ? C129 C130 H13B . . . 109.5 ? H13A C130 H13B . . . 109.5 ? C129 C130 H13C . . . 109.5 ? H13A C130 H13C . . . 109.5 ? H13B C130 H13C . . . 109.5 ? C132 C131 H13D . . . 109.5 ? C132 C131 H13E . . . 109.5 ? H13D C131 H13E . . . 109.5 ? C132 C131 H13F . . . 109.5 ? H13D C131 H13F . . . 109.5 ? H13E C131 H13F . . . 109.5 ? C131 C132 C133 . . . 111(2) y C131 C132 SI1 . . . 111.6(14) y C133 C132 SI1 . . . 113.0(15) y C131 C132 H132 . . . 106.9 ? C133 C132 H132 . . . 106.9 ? SI1 C132 H132 . . . 106.9 ? C132 C133 H13G . . . 109.5 ? C132 C133 H13H . . . 109.5 ? H13G C133 H13H . . . 109.5 ? C132 C133 H13I . . . 109.5 ? H13G C133 H13I . . . 109.5 ? H13H C133 H13I . . . 109.5 ? C35 C34 C11 . . . 176.9(5) y C34 C35 SI2 . . . 176.8(5) y C37 C36 H36A . . . 109.5 ? C37 C36 H36B . . . 109.5 ? H36A C36 H36B . . . 109.5 ? C37 C36 H36C . . . 109.5 ? H36A C36 H36C . . . 109.5 ? H36B C36 H36C . . . 109.5 ? C38 C37 C36 . . . 110.3(5) y C38 C37 SI2 . . . 113.8(4) y C36 C37 SI2 . . . 112.3(4) y C38 C37 H37 . . . 106.7 ? C36 C37 H37 . . . 106.7 ? SI2 C37 H37 . . . 106.7 ? C37 C38 H38A . . . 109.5 ? C37 C38 H38B . . . 109.5 ? H38A C38 H38B . . . 109.5 ? C37 C38 H38C . . . 109.5 ? H38A C38 H38C . . . 109.5 ? H38B C38 H38C . . . 109.5 ? C40 C39 H39A . . . 109.5 ? C40 C39 H39B . . . 109.5 ? H39A C39 H39B . . . 109.5 ? C40 C39 H39C . . . 109.5 ? H39A C39 H39C . . . 109.5 ? H39B C39 H39C . . . 109.5 ? C41 C40 C39 . . . 109.8(5) y C41 C40 SI2 . . . 112.9(4) y C39 C40 SI2 . . . 112.4(4) y C41 C40 H40 . . . 107.1 ? C39 C40 H40 . . . 107.1 ? SI2 C40 H40 . . . 107.1 ? C40 C41 H41A . . . 109.5 ? C40 C41 H41B . . . 109.5 ? H41A C41 H41B . . . 109.5 ? C40 C41 H41C . . . 109.5 ? H41A C41 H41C . . . 109.5 ? H41B C41 H41C . . . 109.5 ? C43 C42 H42A . . . 109.5 ? C43 C42 H42B . . . 109.5 ? H42A C42 H42B . . . 109.5 ? C43 C42 H42C . . . 109.5 ? H42A C42 H42C . . . 109.5 ? H42B C42 H42C . . . 109.5 ? C44 C43 C42 . . . 110.1(5) y C44 C43 SI2 . . . 113.4(4) y C42 C43 SI2 . . . 111.7(4) y C44 C43 H43 . . . 107.1 ? C42 C43 H43 . . . 107.1 ? SI2 C43 H43 . . . 107.1 ? C43 C44 H44A . . . 109.5 ? C43 C44 H44B . . . 109.5 ? H44A C44 H44B . . . 109.5 ? C43 C44 H44C . . . 109.5 ? H44A C44 H44C . . . 109.5 ? H44B C44 H44C . . . 109.5 ? C74 SI3 C79 . . . 105.9(2) y C74 SI3 C82 . . . 104.5(2) y C79 SI3 C82 . . . 110.7(2) y C74 SI3 C76 . . . 109.2(2) y C79 SI3 C76 . . . 109.7(2) y C82 SI3 C76 . . . 116.3(2) y C85 SI4 C87 . . . 106.97(19) y C85 SI4 C93 . . . 107.9(2) y C87 SI4 C93 . . . 113.4(2) y C85 SI4 C90 . . . 107.1(2) y C87 SI4 C90 . . . 112.2(2) y C93 SI4 C90 . . . 108.9(2) y C52 C51 C64 . . . 121.3(4) y C52 C51 H51 . . . 119.3 ? C64 C51 H51 . . . 119.3 ? C51 C52 C53 . . . 121.8(4) y C51 C52 H52 . . . 119.1 ? C53 C52 H52 . . . 119.1 ? C54 C53 C52 . . . 122.5(4) y C54 C53 C62 . . . 119.4(4) y C52 C53 C62 . . . 118.0(4) y C53 C54 C55 . . . 120.3(4) y C53 C54 C73 . . . 119.1(4) y C55 C54 C73 . . . 120.6(4) y C54 C55 C60 . . . 119.9(4) y C54 C55 C56 . . . 121.1(4) y C60 C55 C56 . . . 119.0(4) y C57 C56 C55 . . . 120.6(4) y C57 C56 H56 . . . 119.7 ? C55 C56 H56 . . . 119.7 ? C56 C57 C58 . . . 120.4(5) y C56 C57 H57 . . . 119.8 ? C58 C57 H57 . . . 119.8 ? C59 C58 C57 . . . 120.9(5) y C59 C58 H58 . . . 119.6 ? C57 C58 H58 . . . 119.6 ? C58 C59 C60 . . . 120.9(4) y C58 C59 H59 . . . 119.6 ? C60 C59 H59 . . . 119.6 ? C61 C60 C59 . . . 122.2(4) y C61 C60 C55 . . . 119.6(4) y C59 C60 C55 . . . 118.1(4) y C62 C61 C60 . . . 120.6(4) y C62 C61 C84 . . . 119.5(4) y C60 C61 C84 . . . 119.8(4) y C61 C62 C63 . . . 121.6(4) y C61 C62 C53 . . . 119.9(4) y C63 C62 C53 . . . 118.5(4) y C64 C63 C62 . . . 122.5(4) y C64 C63 H63 . . . 118.8 ? C62 C63 H63 . . . 118.8 ? C63 C64 C51 . . . 117.9(4) y C63 C64 C65 . . . 119.2(4) y C51 C64 C65 . . . 122.9(4) y C66 C65 C64 . . . 126.2(4) y C66 C65 H65 . . . 116.9 ? C64 C65 H65 . . . 116.9 ? C65 C66 C67 . . . 126.9(4) y C65 C66 H66 . . . 116.6 ? C67 C66 H66 . . . 116.6 ? C68 C67 C72 . . . 118.1(5) y C68 C67 C66 . . . 123.2(5) y C72 C67 C66 . . . 118.6(5) y C69 C68 C67 . . . 120.9(5) y C69 C68 H68 . . . 119.6 ? C67 C68 H68 . . . 119.6 ? C70 C69 C68 . . . 119.7(6) y C70 C69 H69 . . . 120.2 ? C68 C69 H69 . . . 120.2 ? C71 C70 C69 . . . 120.4(5) y C71 C70 H70 . . . 119.8 ? C69 C70 H70 . . . 119.8 ? C70 C71 C72 . . . 119.5(6) y C70 C71 H71 . . . 120.2 ? C72 C71 H71 . . . 120.2 ? C71 C72 C67 . . . 121.4(6) y C71 C72 H72 . . . 119.3 ? C67 C72 H72 . . . 119.3 ? C74 C73 C54 . . . 177.0(5) y C73 C74 SI3 . . . 172.5(4) y C76 C75 H75A . . . 109.5 ? C76 C75 H75B . . . 109.5 ? H75A C75 H75B . . . 109.5 ? C76 C75 H75C . . . 109.5 ? H75A C75 H75C . . . 109.5 ? H75B C75 H75C . . . 109.5 ? C75 C76 C77 . . . 110.8(5) y C75 C76 SI3 . . . 114.4(4) y C77 C76 SI3 . . . 112.8(4) y C75 C76 H76 . . . 106.0 ? C77 C76 H76 . . . 106.0 ? SI3 C76 H76 . . . 106.0 ? C76 C77 H77A . . . 109.5 ? C76 C77 H77B . . . 109.5 ? H77A C77 H77B . . . 109.5 ? C76 C77 H77C . . . 109.5 ? H77A C77 H77C . . . 109.5 ? H77B C77 H77C . . . 109.5 ? C79 C78 H78A . . . 109.5 ? C79 C78 H78B . . . 109.5 ? H78A C78 H78B . . . 109.5 ? C79 C78 H78C . . . 109.5 ? H78A C78 H78C . . . 109.5 ? H78B C78 H78C . . . 109.5 ? C80 C79 C78 . . . 110.5(5) y C80 C79 SI3 . . . 111.7(4) y C78 C79 SI3 . . . 111.8(4) y C80 C79 H79 . . . 107.5 ? C78 C79 H79 . . . 107.5 ? SI3 C79 H79 . . . 107.5 ? C79 C80 H80A . . . 109.5 ? C79 C80 H80B . . . 109.5 ? H80A C80 H80B . . . 109.5 ? C79 C80 H80C . . . 109.5 ? H80A C80 H80C . . . 109.5 ? H80B C80 H80C . . . 109.5 ? C82 C81 H81A . . . 109.5 ? C82 C81 H81B . . . 109.5 ? H81A C81 H81B . . . 109.5 ? C82 C81 H81C . . . 109.5 ? H81A C81 H81C . . . 109.5 ? H81B C81 H81C . . . 109.5 ? C81 C82 C83 . . . 110.9(4) y C81 C82 SI3 . . . 113.9(3) y C83 C82 SI3 . . . 113.5(4) y C81 C82 H82 . . . 105.9 ? C83 C82 H82 . . . 105.9 ? SI3 C82 H82 . . . 105.9 ? C82 C83 H83A . . . 109.5 ? C82 C83 H83B . . . 109.5 ? H83A C83 H83B . . . 109.5 ? C82 C83 H83C . . . 109.5 ? H83A C83 H83C . . . 109.5 ? H83B C83 H83C . . . 109.5 ? C85 C84 C61 . . . 177.7(4) y C84 C85 SI4 . . . 176.7(4) y C87 C86 H86A . . . 109.5 ? C87 C86 H86B . . . 109.5 ? H86A C86 H86B . . . 109.5 ? C87 C86 H86C . . . 109.5 ? H86A C86 H86C . . . 109.5 ? H86B C86 H86C . . . 109.5 ? C88 C87 C86 . . . 110.1(4) y C88 C87 SI4 . . . 111.8(3) y C86 C87 SI4 . . . 111.8(3) y C88 C87 H87 . . . 107.7 ? C86 C87 H87 . . . 107.7 ? SI4 C87 H87 . . . 107.7 ? C87 C88 H88A . . . 109.5 ? C87 C88 H88B . . . 109.5 ? H88A C88 H88B . . . 109.5 ? C87 C88 H88C . . . 109.5 ? H88A C88 H88C . . . 109.5 ? H88B C88 H88C . . . 109.5 ? C90 C89 H89A . . . 109.5 ? C90 C89 H89B . . . 109.5 ? H89A C89 H89B . . . 109.5 ? C90 C89 H89C . . . 109.5 ? H89A C89 H89C . . . 109.5 ? H89B C89 H89C . . . 109.5 ? C91 C90 C89 . . . 110.8(4) y C91 C90 SI4 . . . 113.4(3) y C89 C90 SI4 . . . 112.9(3) y C91 C90 H90 . . . 106.4 ? C89 C90 H90 . . . 106.4 ? SI4 C90 H90 . . . 106.4 ? C90 C91 H91A . . . 109.5 ? C90 C91 H91B . . . 109.5 ? H91A C91 H91B . . . 109.5 ? C90 C91 H91C . . . 109.5 ? H91A C91 H91C . . . 109.5 ? H91B C91 H91C . . . 109.5 ? C93 C92 H92A . . . 109.5 ? C93 C92 H92B . . . 109.5 ? H92A C92 H92B . . . 109.5 ? C93 C92 H92C . . . 109.5 ? H92A C92 H92C . . . 109.5 ? H92B C92 H92C . . . 109.5 ? C92 C93 C94 . . . 111.1(4) y C92 C93 SI4 . . . 114.5(3) y C94 C93 SI4 . . . 112.5(3) y C92 C93 H93 . . . 106.0 ? C94 C93 H93 . . . 106.0 ? SI4 C93 H93 . . . 106.0 ? C93 C94 H94A . . . 109.5 ? C93 C94 H94B . . . 109.5 ? H94A C94 H94B . . . 109.5 ? C93 C94 H94C . . . 109.5 ? H94A C94 H94C . . . 109.5 ? H94B C94 H94C . . . 109.5 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C14 C1 C2 C3 . . . . -0.6(7) y C1 C2 C3 C4 . . . . -178.7(4) y C1 C2 C3 C12 . . . . 0.1(6) y C2 C3 C4 C5 . . . . 176.4(4) y C12 C3 C4 C5 . . . . -2.3(6) y C2 C3 C4 C23 . . . . -3.7(6) y C12 C3 C4 C23 . . . . 177.6(4) y C3 C4 C5 C6 . . . . -175.3(4) y C23 C4 C5 C6 . . . . 4.7(6) y C3 C4 C5 C10 . . . . 4.3(6) y C23 C4 C5 C10 . . . . -175.6(4) y C4 C5 C6 C7 . . . . 178.9(4) y C10 C5 C6 C7 . . . . -0.7(6) y C5 C6 C7 C8 . . . . 3.1(7) y C6 C7 C8 C9 . . . . -2.4(7) y C7 C8 C9 C10 . . . . -0.9(7) y C8 C9 C10 C11 . . . . -175.9(4) y C8 C9 C10 C5 . . . . 3.2(6) y C4 C5 C10 C11 . . . . -2.9(6) y C6 C5 C10 C11 . . . . 176.7(4) y C4 C5 C10 C9 . . . . 177.9(4) y C6 C5 C10 C9 . . . . -2.4(6) y C9 C10 C11 C12 . . . . 178.7(4) y C5 C10 C11 C12 . . . . -0.4(6) y C9 C10 C11 C34 . . . . -0.1(6) y C5 C10 C11 C34 . . . . -179.1(4) y C10 C11 C12 C13 . . . . -178.0(4) y C34 C11 C12 C13 . . . . 0.8(6) y C10 C11 C12 C3 . . . . 2.4(6) y C34 C11 C12 C3 . . . . -178.8(4) y C4 C3 C12 C13 . . . . 179.3(4) y C2 C3 C12 C13 . . . . 0.5(6) y C4 C3 C12 C11 . . . . -1.1(6) y C2 C3 C12 C11 . . . . -179.8(4) y C11 C12 C13 C14 . . . . 179.7(4) y C3 C12 C13 C14 . . . . -0.6(6) y C12 C13 C14 C1 . . . . 0.1(6) y C12 C13 C14 C15 . . . . 179.2(4) y C2 C1 C14 C13 . . . . 0.5(7) y C2 C1 C14 C15 . . . . -178.6(4) y C13 C14 C15 C16 . . . . 177.8(4) y C1 C14 C15 C16 . . . . -3.2(7) y C14 C15 C16 C17 . . . . 178.3(4) y C15 C16 C17 C22 . . . . 175.3(5) y C15 C16 C17 C18 . . . . -5.1(7) y C22 C17 C18 C19 . . . . 0.0(7) y C16 C17 C18 C19 . . . . -179.5(4) y C17 C18 C19 C20 . . . . 0.7(8) y C18 C19 C20 C21 . . . . -0.7(8) y C19 C20 C21 C22 . . . . 0.1(9) y C18 C17 C22 C21 . . . . -0.7(8) y C16 C17 C22 C21 . . . . 178.9(5) y C20 C21 C22 C17 . . . . 0.7(9) y C24 SI1 C26 C27 . . . . 166.8(6) y C129 SI1 C26 C27 . . . . 71.3(9) y C32 SI1 C26 C27 . . . . -79.8(7) y C29 SI1 C26 C27 . . . . 48.9(7) y C24 SI1 C26 C25 . . . . -66.0(6) y C129 SI1 C26 C25 . . . . -161.5(9) y C32 SI1 C26 C25 . . . . 47.4(6) y C29 SI1 C26 C25 . . . . 176.1(5) y C26 SI1 C29 C28 . . . . 49.9(5) y C24 SI1 C29 C28 . . . . -65.1(5) y C129 SI1 C29 C28 . . . . 26.6(8) y C32 SI1 C29 C28 . . . . -180.0(4) y C26 SI1 C29 C30 . . . . 173.6(5) y C24 SI1 C29 C30 . . . . 58.6(5) y C129 SI1 C29 C30 . . . . 150.3(9) y C32 SI1 C29 C30 . . . . -56.2(5) y C26 SI1 C32 C33 . . . . 59.4(6) y C24 SI1 C32 C33 . . . . 173.1(5) y C29 SI1 C32 C33 . . . . -69.0(6) y C126 SI1 C32 C33 . . . . 65.7(9) y C26 SI1 C32 C31 . . . . -172.7(5) y C24 SI1 C32 C31 . . . . -59.0(6) y C29 SI1 C32 C31 . . . . 58.9(6) y C35 SI2 C37 C38 . . . . 32.9(5) y C40 SI2 C37 C38 . . . . -85.6(5) y C43 SI2 C37 C38 . . . . 148.9(5) y C35 SI2 C37 C36 . . . . 159.1(5) y C40 SI2 C37 C36 . . . . 40.6(6) y C43 SI2 C37 C36 . . . . -84.9(5) y C35 SI2 C40 C41 . . . . 66.6(4) y C43 SI2 C40 C41 . . . . -49.0(5) y C37 SI2 C40 C41 . . . . -175.0(4) y C35 SI2 C40 C39 . . . . -58.3(5) y C43 SI2 C40 C39 . . . . -174.0(4) y C37 SI2 C40 C39 . . . . 60.1(5) y C35 SI2 C43 C44 . . . . -170.9(4) y C40 SI2 C43 C44 . . . . -54.5(5) y C37 SI2 C43 C44 . . . . 72.7(4) y C35 SI2 C43 C42 . . . . 64.0(4) y C40 SI2 C43 C42 . . . . -179.7(4) y C37 SI2 C43 C42 . . . . -52.5(4) y C64 C51 C52 C53 . . . . 1.2(7) y C51 C52 C53 C54 . . . . -179.3(4) y C51 C52 C53 C62 . . . . -0.3(6) y C52 C53 C54 C55 . . . . -177.6(4) y C62 C53 C54 C55 . . . . 3.4(5) y C52 C53 C54 C73 . . . . 1.9(6) y C62 C53 C54 C73 . . . . -177.1(3) y C53 C54 C55 C60 . . . . -1.5(6) y C73 C54 C55 C60 . . . . 179.0(4) y C53 C54 C55 C56 . . . . 179.2(4) y C73 C54 C55 C56 . . . . -0.3(6) y C54 C55 C56 C57 . . . . -179.3(4) y C60 C55 C56 C57 . . . . 1.4(6) y C55 C56 C57 C58 . . . . 1.4(7) y C56 C57 C58 C59 . . . . -3.0(8) y C57 C58 C59 C60 . . . . 1.6(7) y C58 C59 C60 C61 . . . . -179.1(4) y C58 C59 C60 C55 . . . . 1.2(6) y C54 C55 C60 C61 . . . . -1.6(6) y C56 C55 C60 C61 . . . . 177.6(4) y C54 C55 C60 C59 . . . . 178.0(4) y C56 C55 C60 C59 . . . . -2.7(6) y C59 C60 C61 C62 . . . . -176.8(4) y C55 C60 C61 C62 . . . . 2.9(6) y C59 C60 C61 C84 . . . . 5.1(6) y C55 C60 C61 C84 . . . . -175.2(3) y C60 C61 C62 C63 . . . . 178.7(3) y C84 C61 C62 C63 . . . . -3.2(5) y C60 C61 C62 C53 . . . . -1.0(5) y C84 C61 C62 C53 . . . . 177.1(3) y C54 C53 C62 C61 . . . . -2.2(5) y C52 C53 C62 C61 . . . . 178.8(4) y C54 C53 C62 C63 . . . . 178.1(3) y C52 C53 C62 C63 . . . . -0.9(5) y C61 C62 C63 C64 . . . . -178.4(4) y C53 C62 C63 C64 . . . . 1.3(5) y C62 C63 C64 C51 . . . . -0.5(6) y C62 C63 C64 C65 . . . . 179.0(3) y C52 C51 C64 C63 . . . . -0.7(6) y C52 C51 C64 C65 . . . . 179.8(4) y C63 C64 C65 C66 . . . . -171.2(4) y C51 C64 C65 C66 . . . . 8.3(7) y C64 C65 C66 C67 . . . . 177.7(4) y C65 C66 C67 C68 . . . . 1.9(7) y C65 C66 C67 C72 . . . . -176.7(4) y C72 C67 C68 C69 . . . . 0.3(7) y C66 C67 C68 C69 . . . . -178.3(4) y C67 C68 C69 C70 . . . . 0.5(7) y C68 C69 C70 C71 . . . . -1.3(8) y C69 C70 C71 C72 . . . . 1.3(8) y C70 C71 C72 C67 . . . . -0.6(8) y C68 C67 C72 C71 . . . . -0.2(7) y C66 C67 C72 C71 . . . . 178.4(5) y C74 SI3 C76 C75 . . . . 46.6(5) y C79 SI3 C76 C75 . . . . 162.3(4) y C82 SI3 C76 C75 . . . . -71.2(4) y C74 SI3 C76 C77 . . . . 174.6(4) y C79 SI3 C76 C77 . . . . -69.8(5) y C82 SI3 C76 C77 . . . . 56.7(5) y C74 SI3 C79 C80 . . . . 58.2(4) y C82 SI3 C79 C80 . . . . 170.8(4) y C76 SI3 C79 C80 . . . . -59.6(4) y C74 SI3 C79 C78 . . . . -66.2(4) y C82 SI3 C79 C78 . . . . 46.4(4) y C76 SI3 C79 C78 . . . . 176.0(4) y C74 SI3 C82 C81 . . . . -64.5(4) y C79 SI3 C82 C81 . . . . -178.1(4) y C76 SI3 C82 C81 . . . . 55.9(4) y C74 SI3 C82 C83 . . . . 167.3(4) y C79 SI3 C82 C83 . . . . 53.8(4) y C76 SI3 C82 C83 . . . . -72.2(4) y C85 SI4 C87 C88 . . . . 59.8(3) y C93 SI4 C87 C88 . . . . 178.6(3) y C90 SI4 C87 C88 . . . . -57.4(4) y C85 SI4 C87 C86 . . . . -64.1(4) y C93 SI4 C87 C86 . . . . 54.8(4) y C90 SI4 C87 C86 . . . . 178.7(3) y C85 SI4 C90 C91 . . . . -32.7(4) y C87 SI4 C90 C91 . . . . 84.3(4) y C93 SI4 C90 C91 . . . . -149.2(4) y C85 SI4 C90 C89 . . . . -159.8(4) y C87 SI4 C90 C89 . . . . -42.7(4) y C93 SI4 C90 C89 . . . . 83.8(4) y C85 SI4 C93 C92 . . . . 39.3(4) y C87 SI4 C93 C92 . . . . -79.1(4) y C90 SI4 C93 C92 . . . . 155.2(4) y C85 SI4 C93 C94 . . . . 167.4(4) y C87 SI4 C93 C94 . . . . 49.1(4) y C90 SI4 C93 C94 . . . . -76.7(4) y _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 70.77 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 1.055 _refine_diff_density_min -0.590 _refine_diff_density_rms 0.076 # Attachment '- 7 cif.cif' data_pere21 _database_code_depnum_ccdc_archive 'CCDC 877736' #TrackingRef '- 7 cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H56 O4 S Si2' _chemical_formula_sum 'C44 H56 O4 S Si2' _chemical_formula_weight 737.13 _chemical_compound_source 'Synthesized by the authors. See text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 _symmetry_space_group_name_hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.4790(4) _cell_length_b 15.5718(7) _cell_length_c 15.9893(7) _cell_angle_alpha 86.192(2) _cell_angle_beta 79.705(2) _cell_angle_gamma 76.941(2) _cell_volume 2022.66(16) _cell_formula_units_Z 2 _cell_measurement_temperature 100 _cell_measurement_reflns_used 24380 _cell_measurement_theta_min 2.81 _cell_measurement_theta_max 70.60 _exptl_crystal_description Chunk _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.210 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 792 _exptl_absorpt_coefficient_mu 1.594 _exptl_absorpt_correction_Type multi-scan _exptl_absorpt_correction_T_min 0.8256 _exptl_absorpt_correction_T_max 0.9382 _exptl_absorpt_process_details 'Sadabs (Sheldrick, 2008)' _exptl_special_details ; X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker smart diffractometer equiped with an APEX II CCD Detector, a graphite monochromator. The crystal-to-detector distance was 5.0 cm, and the data collection was carried out in 512 x 512 pixel mode. The initial unit cell parameters were determined by a least-squares fit of the angular setting of strong reflections, collected by a 10.0 degree scan in 33 frames over four different parts of the reciprocal space (132 frames total). ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Incoatec I\muS Microsource ' _diffrn_radiation_monochromator 'Quazar MX' _diffrn_measurement_device_type 'Bruker APEX II' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8.3 _diffrn_reflns_number 85141 _diffrn_reflns_av_R_equivalents 0.029 _diffrn_reflns_av_sigmaI/netI 0.0131 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.81 _diffrn_reflns_theta_max 70.99 _reflns_number_total 7572 _reflns_number_gt 7067 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX2 (Bruker AXS, 2009)' _computing_cell_refinement 'SAINT V7.68A(Bruker AXS, 2009)' _computing_data_reduction 'SAINT V7.68A(Bruker AXS, 2009)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL v6.12 (Bruker AXS, 2001)' _computing_publication_material 'UdMX (Maris, 2004)' _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^)+(0.0683P)^2^+0.6090P] 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 7572 _refine_ls_number_parameters 499 _refine_ls_number_restraints 40 _refine_ls_R_factor_all 0.0380 _refine_ls_R_factor_gt 0.0357 _refine_ls_wR_factor_ref 0.1039 _refine_ls_wR_factor_gt 0.1011 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.002 _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 0.40446(4) 0.60533(2) 0.84138(2) 0.01705(10) Uani 1 1 d . . . Si2 Si 0.79931(4) -0.05723(2) 0.78372(2) 0.01678(10) Uani 1 1 d . . . C1 C 0.49366(16) 0.19541(9) 0.60717(8) 0.0214(3) Uani 1 1 d . . . H1 H 0.4492 0.1639 0.5716 0.026 Uiso 1 1 calc R . . C2 C 0.64183(16) 0.15886(8) 0.62983(8) 0.0198(3) Uani 1 1 d . . . H2 H 0.6991 0.1025 0.6094 0.024 Uiso 1 1 calc R . . C3 C 0.71398(15) 0.20328(8) 0.68383(8) 0.0169(2) Uani 1 1 d . . . C4 C 0.86729(15) 0.16712(8) 0.70801(8) 0.0170(2) Uani 1 1 d . . . C5 C 0.93853(15) 0.21504(8) 0.75742(8) 0.0174(2) Uani 1 1 d . . . C6 C 1.09555(16) 0.18025(9) 0.78160(8) 0.0203(3) Uani 1 1 d . . . H6 H 1.1535 0.1225 0.7653 0.024 Uiso 1 1 calc R . . C7 C 1.16347(16) 0.22873(9) 0.82770(9) 0.0238(3) Uani 1 1 d . . . H7 H 1.2684 0.2047 0.8426 0.029 Uiso 1 1 calc R . . C8 C 1.07857(17) 0.31457(9) 0.85339(9) 0.0257(3) Uani 1 1 d . . . H8 H 1.1274 0.3480 0.8848 0.031 Uiso 1 1 calc R . . C9 C 0.92697(17) 0.34945(9) 0.83316(8) 0.0229(3) Uani 1 1 d . . . H9 H 0.8707 0.4068 0.8514 0.027 Uiso 1 1 calc R . . C10 C 0.85146(15) 0.30121(8) 0.78499(8) 0.0181(3) Uani 1 1 d . . . C11 C 0.69386(15) 0.33616(8) 0.76384(8) 0.0182(3) Uani 1 1 d . . . C12 C 0.62476(15) 0.28882(8) 0.71277(8) 0.0176(2) Uani 1 1 d . . . C13 C 0.47041(16) 0.32459(8) 0.68734(8) 0.0202(3) Uani 1 1 d . . . H13 H 0.4114 0.3811 0.7066 0.024 Uiso 1 1 calc R . . C14 C 0.40317(16) 0.28054(9) 0.63594(8) 0.0207(3) Uani 1 1 d . . . C15 C 0.24451(16) 0.32227(9) 0.61181(9) 0.0235(3) Uani 1 1 d . . . H15 H 0.1971 0.3805 0.6305 0.028 Uiso 1 1 calc R . . C16 C 0.15969(16) 0.28653(9) 0.56612(8) 0.0222(3) Uani 1 1 d . . . H16 H 0.2082 0.2286 0.5467 0.027 Uiso 1 1 calc R . . C17 C -0.00086(16) 0.32758(9) 0.54285(8) 0.0229(3) Uani 1 1 d . . . C18 C -0.08080(17) 0.27658(10) 0.50312(8) 0.0260(3) Uani 1 1 d . . . H18 H -0.0303 0.2165 0.4921 0.031 Uiso 1 1 calc R . . C19 C -0.23235(18) 0.31210(11) 0.47959(9) 0.0303(3) Uani 1 1 d . . . H19 H -0.2853 0.2764 0.4531 0.036 Uiso 1 1 calc R . . C20 C -0.30634(18) 0.39967(12) 0.49474(10) 0.0358(4) Uani 1 1 d . . . H20 H -0.4102 0.4242 0.4787 0.043 Uiso 1 1 calc R . . C21 C -0.2286(2) 0.45138(12) 0.53326(11) 0.0400(4) Uani 1 1 d . . . H21 H -0.2787 0.5117 0.5429 0.048 Uiso 1 1 calc R . . C22 C -0.07759(19) 0.41558(11) 0.55793(10) 0.0325(3) Uani 1 1 d . . . H22 H -0.0263 0.4514 0.5853 0.039 Uiso 1 1 calc R . . C23 C 0.95999(14) 0.07897(8) 0.68012(8) 0.0170(2) Uani 1 1 d . A . C24 C 0.94376(15) -0.00236(8) 0.70499(8) 0.0174(2) Uani 1 1 d . A . C25 C 0.87322(17) -0.22873(9) 0.71084(9) 0.0259(3) Uani 1 1 d . . . H25A H 0.8387 -0.2683 0.6761 0.039 Uiso 1 1 calc R . . H25B H 0.8848 -0.2566 0.7668 0.039 Uiso 1 1 calc R . . H25C H 0.9788 -0.2166 0.6827 0.039 Uiso 1 1 calc R . . C26 C 0.74351(16) -0.14177(8) 0.72160(8) 0.0209(3) Uani 1 1 d . . . H26 H 0.6410 -0.1565 0.7549 0.025 Uiso 1 1 calc R . . C27 C 0.70204(18) -0.10372(10) 0.63499(9) 0.0277(3) Uani 1 1 d . . . H27A H 0.8005 -0.0899 0.5995 0.042 Uiso 1 1 calc R . . H27B H 0.6157 -0.0498 0.6435 0.042 Uiso 1 1 calc R . . H27C H 0.6635 -0.1472 0.6068 0.042 Uiso 1 1 calc R . . C28 C 0.46349(17) -0.01358(10) 0.86131(10) 0.0294(3) Uani 1 1 d . . . H28A H 0.4915 -0.0544 0.9084 0.044 Uiso 1 1 calc R . . H28B H 0.4382 -0.0458 0.8166 0.044 Uiso 1 1 calc R . . H28C H 0.3675 0.0327 0.8820 0.044 Uiso 1 1 calc R . . C29 C 0.60986(15) 0.02864(8) 0.82505(8) 0.0204(3) Uani 1 1 d . . . H29 H 0.5788 0.0667 0.7751 0.025 Uiso 1 1 calc R . . C30 C 0.63663(17) 0.08984(9) 0.89029(9) 0.0261(3) Uani 1 1 d . . . H30A H 0.5366 0.1356 0.9050 0.039 Uiso 1 1 calc R . . H30B H 0.7281 0.1175 0.8659 0.039 Uiso 1 1 calc R . . H30C H 0.6622 0.0554 0.9416 0.039 Uiso 1 1 calc R . . C31 C 1.0258(2) -0.05639(10) 0.89797(10) 0.0339(3) Uani 1 1 d . . . H31A H 0.9506 -0.0069 0.9288 0.051 Uiso 1 1 calc R . . H31B H 1.0952 -0.0338 0.8498 0.051 Uiso 1 1 calc R . . H31C H 1.0950 -0.0918 0.9362 0.051 Uiso 1 1 calc R . . C32 C 0.92633(16) -0.11390(9) 0.86525(8) 0.0229(3) Uani 1 1 d . . . H32 H 1.0089 -0.1635 0.8353 0.027 Uiso 1 1 calc R . . C33 C 0.8257(2) -0.15684(11) 0.93878(10) 0.0376(4) Uani 1 1 d . . . H33A H 0.8994 -0.1922 0.9750 0.056 Uiso 1 1 calc R . . H33B H 0.7670 -0.1949 0.9159 0.056 Uiso 1 1 calc R . . H33C H 0.7463 -0.1108 0.9725 0.056 Uiso 1 1 calc R . . C34 C 0.60292(15) 0.42099(9) 0.79365(8) 0.0198(3) Uani 1 1 d . . . C35 C 0.52293(16) 0.49209(9) 0.81762(8) 0.0208(3) Uani 1 1 d . . . C36 C 0.35937(18) 0.76503(9) 0.74099(10) 0.0286(3) Uani 1 1 d . . . H36A H 0.4108 0.8048 0.7005 0.043 Uiso 1 1 calc R . . H36B H 0.3130 0.7950 0.7947 0.043 Uiso 1 1 calc R . . H36C H 0.2716 0.7483 0.7176 0.043 Uiso 1 1 calc R . . C37 C 0.48903(16) 0.68188(9) 0.75686(8) 0.0220(3) Uani 1 1 d . . . H37 H 0.5773 0.7020 0.7790 0.026 Uiso 1 1 calc R . . C38 C 0.56890(19) 0.63665(10) 0.67278(9) 0.0308(3) Uani 1 1 d . . . H38A H 0.4887 0.6112 0.6513 0.046 Uiso 1 1 calc R . . H38B H 0.6633 0.5897 0.6821 0.046 Uiso 1 1 calc R . . H38C H 0.6058 0.6801 0.6311 0.046 Uiso 1 1 calc R . . C39 C 0.15409(17) 0.56975(10) 0.75899(9) 0.0276(3) Uani 1 1 d . . . H39A H 0.2093 0.5073 0.7558 0.041 Uiso 1 1 calc R . . H39B H 0.1996 0.6021 0.7092 0.041 Uiso 1 1 calc R . . H39C H 0.0362 0.5757 0.7601 0.041 Uiso 1 1 calc R . . C40 C 0.18104(15) 0.60765(8) 0.84029(8) 0.0207(3) Uani 1 1 d . . . H40 H 0.1215 0.6709 0.8419 0.025 Uiso 1 1 calc R . . C41 C 0.10332(18) 0.56074(10) 0.91888(10) 0.0307(3) Uani 1 1 d . . . H41A H -0.0112 0.5619 0.9150 0.046 Uiso 1 1 calc R . . H41B H 0.1071 0.5909 0.9701 0.046 Uiso 1 1 calc R . . H41C H 0.1643 0.4994 0.9218 0.046 Uiso 1 1 calc R . . C42 C 0.3390(2) 0.72565(10) 0.97624(10) 0.0334(3) Uani 1 1 d . . . H42A H 0.3474 0.7346 1.0352 0.050 Uiso 1 1 calc R . . H42B H 0.2233 0.7324 0.9713 0.050 Uiso 1 1 calc R . . H42C H 0.3857 0.7694 0.9389 0.050 Uiso 1 1 calc R . . C43 C 0.43401(17) 0.63254(9) 0.95003(8) 0.0230(3) Uani 1 1 d . . . H43 H 0.3881 0.5900 0.9918 0.028 Uiso 1 1 calc R . . C44 C 0.61585(19) 0.62020(10) 0.95662(10) 0.0323(3) Uani 1 1 d . . . H44A H 0.6649 0.6612 0.9166 0.048 Uiso 1 1 calc R . . H44B H 0.6731 0.5595 0.9428 0.048 Uiso 1 1 calc R . . H44C H 0.6259 0.6320 1.0147 0.048 Uiso 1 1 calc R . . O1 O 1.10127(11) 0.07945(6) 0.61624(6) 0.0209(2) Uani 1 1 d D . . O2 O 1.07739(11) -0.06561(6) 0.65931(6) 0.0199(2) Uani 1 1 d D . . S1 S 1.21971(7) -0.01341(4) 0.62185(4) 0.01718(14) Uani 0.50 1 d PD A -1 O3 O 1.3179(2) -0.01435(12) 0.68472(12) 0.0232(4) Uani 0.50 1 d PD A -1 O4 O 1.2933(4) -0.0412(2) 0.53833(17) 0.0263(6) Uani 0.50 1 d PD A -1 S2 S 1.15970(8) -0.02059(4) 0.57860(4) 0.02108(15) Uani 0.50 1 d PD A -2 O23 O 1.0775(2) -0.02703(14) 0.51031(12) 0.0294(4) Uani 0.50 1 d PD A -2 O24 O 1.3312(4) -0.0463(2) 0.5680(2) 0.0298(7) Uani 0.50 1 d PD A -2 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 0.01671(17) 0.01242(17) 0.02181(18) -0.00221(13) -0.00446(13) -0.00131(12) Si2 0.01671(17) 0.01477(18) 0.01762(17) -0.00180(13) -0.00131(13) -0.00170(13) C1 0.0219(6) 0.0203(7) 0.0235(6) -0.0023(5) -0.0070(5) -0.0047(5) C2 0.0221(6) 0.0151(6) 0.0215(6) -0.0027(5) -0.0045(5) -0.0012(5) C3 0.0174(6) 0.0148(6) 0.0178(6) 0.0005(5) -0.0026(5) -0.0026(5) C4 0.0184(6) 0.0141(6) 0.0174(5) 0.0001(5) -0.0016(5) -0.0024(5) C5 0.0180(6) 0.0160(6) 0.0175(6) 0.0011(5) -0.0024(5) -0.0031(5) C6 0.0204(6) 0.0167(6) 0.0229(6) -0.0002(5) -0.0051(5) -0.0010(5) C7 0.0208(6) 0.0241(7) 0.0272(7) 0.0010(5) -0.0093(5) -0.0030(5) C8 0.0268(7) 0.0242(7) 0.0296(7) -0.0042(6) -0.0103(6) -0.0074(5) C9 0.0253(7) 0.0177(6) 0.0263(6) -0.0041(5) -0.0059(5) -0.0041(5) C10 0.0198(6) 0.0158(6) 0.0185(6) 0.0002(5) -0.0032(5) -0.0038(5) C11 0.0199(6) 0.0138(6) 0.0198(6) -0.0008(5) -0.0021(5) -0.0024(5) C12 0.0186(6) 0.0149(6) 0.0184(6) 0.0003(5) -0.0022(5) -0.0027(5) C13 0.0191(6) 0.0162(6) 0.0239(6) -0.0024(5) -0.0032(5) -0.0004(5) C14 0.0189(6) 0.0204(7) 0.0223(6) 0.0004(5) -0.0040(5) -0.0030(5) C15 0.0214(6) 0.0215(7) 0.0264(6) -0.0027(5) -0.0054(5) -0.0005(5) C16 0.0213(6) 0.0210(7) 0.0235(6) 0.0009(5) -0.0046(5) -0.0026(5) C17 0.0211(6) 0.0278(7) 0.0190(6) 0.0016(5) -0.0038(5) -0.0043(5) C18 0.0265(7) 0.0297(8) 0.0225(6) 0.0010(5) -0.0057(5) -0.0068(6) C19 0.0265(7) 0.0446(9) 0.0221(6) -0.0007(6) -0.0078(5) -0.0100(6) C20 0.0211(7) 0.0549(10) 0.0281(7) -0.0075(7) -0.0093(6) 0.0043(7) C21 0.0324(8) 0.0415(9) 0.0423(9) -0.0146(7) -0.0155(7) 0.0110(7) C22 0.0289(7) 0.0333(8) 0.0360(8) -0.0086(6) -0.0140(6) 0.0008(6) C23 0.0138(5) 0.0197(6) 0.0167(5) -0.0018(5) -0.0026(4) -0.0019(5) C24 0.0159(6) 0.0157(6) 0.0186(6) -0.0045(5) -0.0020(5) 0.0009(5) C25 0.0261(7) 0.0197(7) 0.0319(7) -0.0064(6) -0.0046(6) -0.0034(5) C26 0.0196(6) 0.0182(6) 0.0246(6) -0.0027(5) -0.0022(5) -0.0039(5) C27 0.0315(7) 0.0255(7) 0.0288(7) -0.0030(6) -0.0107(6) -0.0064(6) C28 0.0216(7) 0.0286(7) 0.0346(7) -0.0058(6) 0.0049(6) -0.0045(6) C29 0.0195(6) 0.0182(6) 0.0208(6) -0.0015(5) -0.0001(5) -0.0004(5) C30 0.0275(7) 0.0233(7) 0.0244(6) -0.0074(5) 0.0010(5) -0.0018(5) C31 0.0378(8) 0.0298(8) 0.0366(8) -0.0040(6) -0.0207(7) -0.0003(6) C32 0.0243(6) 0.0206(7) 0.0215(6) -0.0007(5) -0.0049(5) 0.0005(5) C33 0.0388(9) 0.0384(9) 0.0291(7) 0.0124(7) -0.0029(6) -0.0007(7) C34 0.0185(6) 0.0192(7) 0.0229(6) -0.0009(5) -0.0058(5) -0.0042(5) C35 0.0201(6) 0.0172(6) 0.0256(6) -0.0026(5) -0.0062(5) -0.0027(5) C36 0.0274(7) 0.0222(7) 0.0363(8) 0.0070(6) -0.0083(6) -0.0054(6) C37 0.0206(6) 0.0197(7) 0.0260(6) 0.0014(5) -0.0045(5) -0.0054(5) C38 0.0312(7) 0.0350(8) 0.0261(7) -0.0013(6) -0.0016(6) -0.0095(6) C39 0.0231(7) 0.0264(7) 0.0351(7) -0.0045(6) -0.0108(6) -0.0034(5) C40 0.0186(6) 0.0161(6) 0.0272(6) -0.0012(5) -0.0051(5) -0.0020(5) C41 0.0237(7) 0.0336(8) 0.0357(8) 0.0043(6) -0.0044(6) -0.0101(6) C42 0.0436(9) 0.0237(8) 0.0323(7) -0.0107(6) -0.0071(7) -0.0031(6) C43 0.0276(7) 0.0184(7) 0.0243(6) -0.0021(5) -0.0077(5) -0.0045(5) C44 0.0347(8) 0.0298(8) 0.0375(8) -0.0001(6) -0.0186(7) -0.0082(6) O1 0.0184(4) 0.0183(5) 0.0229(4) -0.0002(4) 0.0014(4) -0.0015(4) O2 0.0182(4) 0.0152(4) 0.0233(4) -0.0037(3) 0.0003(3) 0.0006(3) S1 0.0146(3) 0.0154(3) 0.0193(3) -0.0024(2) -0.0004(3) -0.0001(2) O3 0.0168(8) 0.0214(9) 0.0304(10) -0.0025(8) -0.0057(7) -0.0005(7) O4 0.0247(16) 0.0261(13) 0.0223(15) -0.0063(12) 0.0057(11) 0.0005(11) S2 0.0190(3) 0.0188(3) 0.0225(3) -0.0018(2) 0.0002(3) -0.0007(2) O23 0.0319(11) 0.0318(11) 0.0236(9) -0.0037(8) -0.0048(8) -0.0042(9) O24 0.0198(15) 0.0282(13) 0.0364(19) -0.0023(14) 0.0025(12) 0.0001(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_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Si1 C35 . . 1.8480(13) y Si1 C43 . . 1.8872(13) y Si1 C40 . . 1.8897(13) y Si1 C37 . . 1.8940(14) y Si2 C32 . . 1.8862(14) y Si2 C26 . . 1.8884(13) y Si2 C29 . . 1.8901(13) y Si2 C24 . . 1.8957(13) y C1 C2 . . 1.3585(18) y C1 C14 . . 1.4329(18) y C1 H1 . . 0.9500 ? C2 C3 . . 1.4345(17) y C2 H2 . . 0.9500 ? C3 C4 . . 1.4058(17) y C3 C12 . . 1.4360(17) y C4 C5 . . 1.4136(17) y C4 C23 . . 1.4729(16) y C5 C6 . . 1.4303(17) y C5 C10 . . 1.4333(17) y C6 C7 . . 1.3665(18) y C6 H6 . . 0.9500 ? C7 C8 . . 1.4163(19) y C7 H7 . . 0.9500 ? C8 C9 . . 1.3644(19) y C8 H8 . . 0.9500 ? C9 C10 . . 1.4277(17) y C9 H9 . . 0.9500 ? C10 C11 . . 1.4158(17) y C11 C12 . . 1.4141(17) y C11 C34 . . 1.4348(17) y C12 C13 . . 1.4210(18) y C13 C14 . . 1.3747(18) y C13 H13 . . 0.9500 ? C14 C15 . . 1.4622(18) y C15 C16 . . 1.3354(19) y C15 H15 . . 0.9500 ? C16 C17 . . 1.4684(18) y C16 H16 . . 0.9500 ? C17 C22 . . 1.394(2) y C17 C18 . . 1.3992(19) y C18 C19 . . 1.387(2) y C18 H18 . . 0.9500 ? C19 C20 . . 1.384(2) y C19 H19 . . 0.9500 ? C20 C21 . . 1.383(2) y C20 H20 . . 0.9500 ? C21 C22 . . 1.391(2) y C21 H21 . . 0.9500 ? C22 H22 . . 0.9500 ? C23 C24 . . 1.3316(18) y C23 O1 . . 1.4297(14) y C24 O2 . . 1.4432(14) y C25 C26 . . 1.5372(18) y C25 H25a . . 0.9800 ? C25 H25b . . 0.9800 ? C25 H25c . . 0.9800 ? C26 C27 . . 1.5374(19) y C26 H26 . . 1.0000 ? C27 H27a . . 0.9800 ? C27 H27b . . 0.9800 ? C27 H27c . . 0.9800 ? C28 C29 . . 1.5393(18) y C28 H28a . . 0.9800 ? C28 H28b . . 0.9800 ? C28 H28c . . 0.9800 ? C29 C30 . . 1.5370(18) y C29 H29 . . 1.0000 ? C30 H30a . . 0.9800 ? C30 H30b . . 0.9800 ? C30 H30c . . 0.9800 ? C31 C32 . . 1.532(2) y C31 H31a . . 0.9800 ? C31 H31b . . 0.9800 ? C31 H31c . . 0.9800 ? C32 C33 . . 1.534(2) y C32 H32 . . 1.0000 ? C33 H33a . . 0.9800 ? C33 H33b . . 0.9800 ? C33 H33c . . 0.9800 ? C34 C35 . . 1.2070(19) y C36 C37 . . 1.5371(19) y C36 H36a . . 0.9800 ? C36 H36b . . 0.9800 ? C36 H36c . . 0.9800 ? C37 C38 . . 1.5319(19) y C37 H37 . . 1.0000 ? C38 H38a . . 0.9800 ? C38 H38b . . 0.9800 ? C38 H38c . . 0.9800 ? C39 C40 . . 1.5359(18) y C39 H39a . . 0.9800 ? C39 H39b . . 0.9800 ? C39 H39c . . 0.9800 ? C40 C41 . . 1.5320(19) y C40 H40 . . 1.0000 ? C41 H41a . . 0.9800 ? C41 H41b . . 0.9800 ? C41 H41c . . 0.9800 ? C42 C43 . . 1.5359(18) y C42 H42a . . 0.9800 ? C42 H42b . . 0.9800 ? C42 H42c . . 0.9800 ? C43 C44 . . 1.5319(19) y C43 H43 . . 1.0000 ? C44 H44a . . 0.9800 ? C44 H44b . . 0.9800 ? C44 H44c . . 0.9800 ? O1 S1 . . 1.5704(10) y O1 S2 . . 1.6442(10) y O2 S2 . . 1.5566(10) y O2 S1 . . 1.6112(10) y S1 O3 . . 1.4124(19) y S1 O4 . . 1.420(3) y S2 O24 . . 1.400(3) y S2 O23 . . 1.416(2) y loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C35 SI1 C43 . . . 108.01(6) y C35 SI1 C40 . . . 107.85(6) y C43 SI1 C40 . . . 110.59(6) y C35 SI1 C37 . . . 107.40(6) y C43 SI1 C37 . . . 110.73(6) y C40 SI1 C37 . . . 112.08(6) y C32 SI2 C26 . . . 110.13(6) y C32 SI2 C29 . . . 116.18(6) y C26 SI2 C29 . . . 110.30(6) y C32 SI2 C24 . . . 104.93(6) y C26 SI2 C24 . . . 105.67(5) y C29 SI2 C24 . . . 108.97(6) y C2 C1 C14 . . . 121.21(12) y C2 C1 H1 . . . 119.4 ? C14 C1 H1 . . . 119.4 ? C1 C2 C3 . . . 121.66(12) y C1 C2 H2 . . . 119.2 ? C3 C2 H2 . . . 119.2 ? C4 C3 C2 . . . 122.83(11) y C4 C3 C12 . . . 119.52(11) y C2 C3 C12 . . . 117.64(11) y C3 C4 C5 . . . 121.14(11) y C3 C4 C23 . . . 120.51(11) y C5 C4 C23 . . . 118.33(11) y C4 C5 C6 . . . 122.16(11) y C4 C5 C10 . . . 119.50(11) y C6 C5 C10 . . . 118.34(11) y C7 C6 C5 . . . 121.02(12) y C7 C6 H6 . . . 119.5 ? C5 C6 H6 . . . 119.5 ? C6 C7 C8 . . . 120.49(12) y C6 C7 H7 . . . 119.8 ? C8 C7 H7 . . . 119.8 ? C9 C8 C7 . . . 120.31(12) y C9 C8 H8 . . . 119.8 ? C7 C8 H8 . . . 119.8 ? C8 C9 C10 . . . 121.10(12) y C8 C9 H9 . . . 119.5 ? C10 C9 H9 . . . 119.5 ? C11 C10 C9 . . . 121.86(11) y C11 C10 C5 . . . 119.43(11) y C9 C10 C5 . . . 118.71(11) y C12 C11 C10 . . . 120.82(11) y C12 C11 C34 . . . 119.20(11) y C10 C11 C34 . . . 119.97(11) y C11 C12 C13 . . . 121.70(11) y C11 C12 C3 . . . 119.50(11) y C13 C12 C3 . . . 118.78(11) y C14 C13 C12 . . . 122.56(12) y C14 C13 H13 . . . 118.7 ? C12 C13 H13 . . . 118.7 ? C13 C14 C1 . . . 118.15(12) y C13 C14 C15 . . . 119.25(12) y C1 C14 C15 . . . 122.59(12) y C16 C15 C14 . . . 126.42(12) y C16 C15 H15 . . . 116.8 ? C14 C15 H15 . . . 116.8 ? C15 C16 C17 . . . 126.66(13) y C15 C16 H16 . . . 116.7 ? C17 C16 H16 . . . 116.7 ? C22 C17 C18 . . . 118.11(13) y C22 C17 C16 . . . 123.07(13) y C18 C17 C16 . . . 118.81(13) y C19 C18 C17 . . . 121.19(14) y C19 C18 H18 . . . 119.4 ? C17 C18 H18 . . . 119.4 ? C20 C19 C18 . . . 119.90(14) y C20 C19 H19 . . . 120.1 ? C18 C19 H19 . . . 120.1 ? C21 C20 C19 . . . 119.80(14) y C21 C20 H20 . . . 120.1 ? C19 C20 H20 . . . 120.1 ? C20 C21 C22 . . . 120.40(15) y C20 C21 H21 . . . 119.8 ? C22 C21 H21 . . . 119.8 ? C21 C22 C17 . . . 120.60(14) y C21 C22 H22 . . . 119.7 ? C17 C22 H22 . . . 119.7 ? C24 C23 O1 . . . 112.45(10) y C24 C23 C4 . . . 133.05(11) y O1 C23 C4 . . . 114.42(10) y C23 C24 O2 . . . 109.50(10) y C23 C24 SI2 . . . 138.20(10) y O2 C24 SI2 . . . 112.29(8) y C26 C25 H25A . . . 109.5 ? C26 C25 H25B . . . 109.5 ? H25A C25 H25B . . . 109.5 ? C26 C25 H25C . . . 109.5 ? H25A C25 H25C . . . 109.5 ? H25B C25 H25C . . . 109.5 ? C25 C26 C27 . . . 110.80(11) y C25 C26 SI2 . . . 113.86(9) y C27 C26 SI2 . . . 111.52(9) y C25 C26 H26 . . . 106.7 ? C27 C26 H26 . . . 106.7 ? SI2 C26 H26 . . . 106.7 ? C26 C27 H27A . . . 109.5 ? C26 C27 H27B . . . 109.5 ? H27A C27 H27B . . . 109.5 ? C26 C27 H27C . . . 109.5 ? H27A C27 H27C . . . 109.5 ? H27B C27 H27C . . . 109.5 ? C29 C28 H28A . . . 109.5 ? C29 C28 H28B . . . 109.5 ? H28A C28 H28B . . . 109.5 ? C29 C28 H28C . . . 109.5 ? H28A C28 H28C . . . 109.5 ? H28B C28 H28C . . . 109.5 ? C30 C29 C28 . . . 110.31(11) y C30 C29 SI2 . . . 114.05(9) y C28 C29 SI2 . . . 111.60(9) y C30 C29 H29 . . . 106.8 ? C28 C29 H29 . . . 106.8 ? SI2 C29 H29 . . . 106.8 ? C29 C30 H30A . . . 109.5 ? C29 C30 H30B . . . 109.5 ? H30A C30 H30B . . . 109.5 ? C29 C30 H30C . . . 109.5 ? H30A C30 H30C . . . 109.5 ? H30B C30 H30C . . . 109.5 ? C32 C31 H31A . . . 109.5 ? C32 C31 H31B . . . 109.5 ? H31A C31 H31B . . . 109.5 ? C32 C31 H31C . . . 109.5 ? H31A C31 H31C . . . 109.5 ? H31B C31 H31C . . . 109.5 ? C31 C32 C33 . . . 111.44(12) y C31 C32 SI2 . . . 114.40(10) y C33 C32 SI2 . . . 112.59(10) y C31 C32 H32 . . . 105.9 ? C33 C32 H32 . . . 105.9 ? SI2 C32 H32 . . . 105.9 ? C32 C33 H33A . . . 109.5 ? C32 C33 H33B . . . 109.5 ? H33A C33 H33B . . . 109.5 ? C32 C33 H33C . . . 109.5 ? H33A C33 H33C . . . 109.5 ? H33B C33 H33C . . . 109.5 ? C35 C34 C11 . . . 178.19(14) y C34 C35 SI1 . . . 173.39(12) y C37 C36 H36A . . . 109.5 ? C37 C36 H36B . . . 109.5 ? H36A C36 H36B . . . 109.5 ? C37 C36 H36C . . . 109.5 ? H36A C36 H36C . . . 109.5 ? H36B C36 H36C . . . 109.5 ? C38 C37 C36 . . . 110.19(12) y C38 C37 SI1 . . . 113.40(9) y C36 C37 SI1 . . . 112.38(9) y C38 C37 H37 . . . 106.8 ? C36 C37 H37 . . . 106.8 ? SI1 C37 H37 . . . 106.8 ? C37 C38 H38A . . . 109.5 ? C37 C38 H38B . . . 109.5 ? H38A C38 H38B . . . 109.5 ? C37 C38 H38C . . . 109.5 ? H38A C38 H38C . . . 109.5 ? H38B C38 H38C . . . 109.5 ? C40 C39 H39A . . . 109.5 ? C40 C39 H39B . . . 109.5 ? H39A C39 H39B . . . 109.5 ? C40 C39 H39C . . . 109.5 ? H39A C39 H39C . . . 109.5 ? H39B C39 H39C . . . 109.5 ? C41 C40 C39 . . . 110.15(11) y C41 C40 SI1 . . . 112.07(9) y C39 C40 SI1 . . . 112.77(9) y C41 C40 H40 . . . 107.2 ? C39 C40 H40 . . . 107.2 ? SI1 C40 H40 . . . 107.2 ? C40 C41 H41A . . . 109.5 ? C40 C41 H41B . . . 109.5 ? H41A C41 H41B . . . 109.5 ? C40 C41 H41C . . . 109.5 ? H41A C41 H41C . . . 109.5 ? H41B C41 H41C . . . 109.5 ? C43 C42 H42A . . . 109.5 ? C43 C42 H42B . . . 109.5 ? H42A C42 H42B . . . 109.5 ? C43 C42 H42C . . . 109.5 ? H42A C42 H42C . . . 109.5 ? H42B C42 H42C . . . 109.5 ? C44 C43 C42 . . . 110.68(12) y C44 C43 SI1 . . . 112.13(10) y C42 C43 SI1 . . . 112.16(10) y C44 C43 H43 . . . 107.2 ? C42 C43 H43 . . . 107.2 ? SI1 C43 H43 . . . 107.2 ? C43 C44 H44A . . . 109.5 ? C43 C44 H44B . . . 109.5 ? H44A C44 H44B . . . 109.5 ? C43 C44 H44C . . . 109.5 ? H44A C44 H44C . . . 109.5 ? H44B C44 H44C . . . 109.5 ? C23 O1 S1 . . . 106.69(8) y C23 O1 S2 . . . 106.35(8) y C24 O2 S2 . . . 109.91(8) y C24 O2 S1 . . . 106.61(8) y O3 S1 O4 . . . 120.38(15) y O3 S1 O1 . . . 110.29(9) y O4 S1 O1 . . . 109.00(14) y O3 S1 O2 . . . 108.49(9) y O4 S1 O2 . . . 110.15(14) y O1 S1 O2 . . . 95.74(5) y O24 S2 O23 . . . 119.95(16) y O24 S2 O2 . . . 111.23(15) y O23 S2 O2 . . . 108.75(10) y O24 S2 O1 . . . 109.08(15) y O23 S2 O1 . . . 110.03(10) y O2 S2 O1 . . . 94.95(5) y 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C14 C1 C2 C3 . . . . 0.4(2) y C1 C2 C3 C4 . . . . -179.78(12) y C1 C2 C3 C12 . . . . -0.66(18) y C2 C3 C4 C5 . . . . 176.41(11) y C12 C3 C4 C5 . . . . -2.69(18) y C2 C3 C4 C23 . . . . -1.77(18) y C12 C3 C4 C23 . . . . 179.13(11) y C3 C4 C5 C6 . . . . -178.93(11) y C23 C4 C5 C6 . . . . -0.71(18) y C3 C4 C5 C10 . . . . 1.40(18) y C23 C4 C5 C10 . . . . 179.62(10) y C4 C5 C6 C7 . . . . 178.44(12) y C10 C5 C6 C7 . . . . -1.88(18) y C5 C6 C7 C8 . . . . 0.6(2) y C6 C7 C8 C9 . . . . 0.7(2) y C7 C8 C9 C10 . . . . -0.8(2) y C8 C9 C10 C11 . . . . 179.63(12) y C8 C9 C10 C5 . . . . -0.43(19) y C4 C5 C10 C11 . . . . 1.38(17) y C6 C5 C10 C11 . . . . -178.30(11) y C4 C5 C10 C9 . . . . -178.56(11) y C6 C5 C10 C9 . . . . 1.75(17) y C9 C10 C11 C12 . . . . 177.08(12) y C5 C10 C11 C12 . . . . -2.86(18) y C9 C10 C11 C34 . . . . -2.31(18) y C5 C10 C11 C34 . . . . 177.75(11) y C10 C11 C12 C13 . . . . -176.83(11) y C34 C11 C12 C13 . . . . 2.56(18) y C10 C11 C12 C3 . . . . 1.58(18) y C34 C11 C12 C3 . . . . -179.03(11) y C4 C3 C12 C11 . . . . 1.20(17) y C2 C3 C12 C11 . . . . -177.95(11) y C4 C3 C12 C13 . . . . 179.66(11) y C2 C3 C12 C13 . . . . 0.51(17) y C11 C12 C13 C14 . . . . 178.30(12) y C3 C12 C13 C14 . . . . -0.12(19) y C12 C13 C14 C1 . . . . -0.15(19) y C12 C13 C14 C15 . . . . -179.31(12) y C2 C1 C14 C13 . . . . 0.00(19) y C2 C1 C14 C15 . . . . 179.14(12) y C13 C14 C15 C16 . . . . -176.43(13) y C1 C14 C15 C16 . . . . 4.4(2) y C14 C15 C16 C17 . . . . 178.95(13) y C15 C16 C17 C22 . . . . 7.9(2) y C15 C16 C17 C18 . . . . -172.56(13) y C22 C17 C18 C19 . . . . -0.3(2) y C16 C17 C18 C19 . . . . -179.82(12) y C17 C18 C19 C20 . . . . 0.5(2) y C18 C19 C20 C21 . . . . 0.0(2) y C19 C20 C21 C22 . . . . -0.9(3) y C20 C21 C22 C17 . . . . 1.2(3) y C18 C17 C22 C21 . . . . -0.6(2) y C16 C17 C22 C21 . . . . 178.95(14) y C3 C4 C23 C24 . . . . -76.26(18) y C5 C4 C23 C24 . . . . 105.50(16) y C3 C4 C23 O1 . . . . 107.33(13) y C5 C4 C23 O1 . . . . -70.90(14) y O1 C23 C24 O2 . . . . 0.57(14) y C4 C23 C24 O2 . . . . -175.89(12) y O1 C23 C24 SI2 . . . . 179.00(10) y C4 C23 C24 SI2 . . . . 2.5(2) y C32 SI2 C24 C23 . . . . -113.15(15) y C26 SI2 C24 C23 . . . . 130.44(14) y C29 SI2 C24 C23 . . . . 11.92(16) y C32 SI2 C24 O2 . . . . 65.25(9) y C26 SI2 C24 O2 . . . . -51.16(9) y C29 SI2 C24 O2 . . . . -169.68(8) y C32 SI2 C26 C25 . . . . -31.36(11) y C29 SI2 C26 C25 . . . . -160.90(9) y C24 SI2 C26 C25 . . . . 81.46(10) y C32 SI2 C26 C27 . . . . -157.65(9) y C29 SI2 C26 C27 . . . . 72.81(10) y C24 SI2 C26 C27 . . . . -44.83(10) y C32 SI2 C29 C30 . . . . 42.69(12) y C26 SI2 C29 C30 . . . . 168.91(9) y C24 SI2 C29 C30 . . . . -75.51(10) y C32 SI2 C29 C28 . . . . -83.13(11) y C26 SI2 C29 C28 . . . . 43.08(11) y C24 SI2 C29 C28 . . . . 158.66(9) y C26 SI2 C32 C31 . . . . 160.44(10) y C29 SI2 C32 C31 . . . . -73.26(12) y C24 SI2 C32 C31 . . . . 47.14(11) y C26 SI2 C32 C33 . . . . -70.99(11) y C29 SI2 C32 C33 . . . . 55.32(12) y C24 SI2 C32 C33 . . . . 175.72(10) y C35 SI1 C37 C38 . . . . 26.06(11) y C43 SI1 C37 C38 . . . . 143.77(10) y C40 SI1 C37 C38 . . . . -92.21(11) y C35 SI1 C37 C36 . . . . 151.85(10) y C43 SI1 C37 C36 . . . . -90.44(11) y C40 SI1 C37 C36 . . . . 33.57(11) y C35 SI1 C40 C41 . . . . 73.40(11) y C43 SI1 C40 C41 . . . . -44.50(11) y C37 SI1 C40 C41 . . . . -168.59(9) y C35 SI1 C40 C39 . . . . -51.58(11) y C43 SI1 C40 C39 . . . . -169.48(9) y C37 SI1 C40 C39 . . . . 66.43(11) y C35 SI1 C43 C44 . . . . 55.13(11) y C40 SI1 C43 C44 . . . . 172.93(10) y C37 SI1 C43 C44 . . . . -62.21(11) y C35 SI1 C43 C42 . . . . -179.62(10) y C40 SI1 C43 C42 . . . . -61.81(11) y C37 SI1 C43 C42 . . . . 63.05(11) y C24 C23 O1 S1 . . . . -20.05(12) y C4 C23 O1 S1 . . . . 157.11(9) y C24 C23 O1 S2 . . . . 15.94(12) y C4 C23 O1 S2 . . . . -166.90(9) y C23 C24 O2 S2 . . . . -18.16(12) y SI2 C24 O2 S2 . . . . 162.97(6) y C23 C24 O2 S1 . . . . 18.63(12) y SI2 C24 O2 S1 . . . . -160.24(6) y C23 O1 S1 O3 . . . . -84.66(11) y S2 O1 S1 O3 . . . . -179.40(11) y C23 O1 S1 O4 . . . . 141.12(16) y S2 O1 S1 O4 . . . . 46.38(15) y C23 O1 S1 O2 . . . . 27.49(8) y S2 O1 S1 O2 . . . . -67.25(6) y C24 O2 S1 O3 . . . . 86.27(11) y S2 O2 S1 O3 . . . . -172.57(11) y C24 O2 S1 O4 . . . . -140.05(15) y S2 O2 S1 O4 . . . . -38.89(15) y C24 O2 S1 O1 . . . . -27.38(9) y S2 O2 S1 O1 . . . . 73.78(6) y C24 O2 S2 O24 . . . . 137.08(17) y S1 O2 S2 O24 . . . . 46.34(16) y C24 O2 S2 O23 . . . . -88.70(12) y S1 O2 S2 O23 . . . . -179.44(11) y C24 O2 S2 O1 . . . . 24.41(9) y S1 O2 S2 O1 . . . . -66.34(6) y C23 O1 S2 O24 . . . . -137.88(16) y S1 O1 S2 O24 . . . . -42.07(15) y C23 O1 S2 O23 . . . . 88.62(12) y S1 O1 S2 O23 . . . . -175.56(11) y C23 O1 S2 O2 . . . . -23.40(9) y S1 O1 S2 O2 . . . . 72.42(6) y _diffrn_measured_fraction_theta_max 0.966 _diffrn_reflns_theta_full 70.99 _diffrn_measured_fraction_theta_full 0.966 _refine_diff_density_max 0.420 _refine_diff_density_min -0.317 _refine_diff_density_rms 0.071 #=== END OF THE CIF FILE