# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Org.Biomol.Chem. _journal_coden_cambridge 0177 _journal_year ? _journal_volume ? _journal_page_first ? _publ_requested_category FO _publ_contact_author_email laurent.commeiras@univ-cezanne.fr _publ_contact_author_name 'Laurent Commeiras' loop_ _publ_author_name 'Romain Blanc' 'Virginie Heran' 'Sebastien Dubois' 'Fabien Rodier' 'Raphael Rahmani' 'Jerome Thibonnet' ; L.Commeiras ; 'Jean-Luc Parrain' data_lcomoct2011 _database_code_depnum_ccdc_archive 'CCDC 849361' #TrackingRef 'web_deposit_cif_file_0_COMMEIRAS_1319029068.lcf363.cif' _audit_creation_date 2011-10-04T17:28:34-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C29 H46 O5 Si2' _chemical_formula_sum 'C29 H46 O5 Si2' _chemical_formula_weight 530.84 _chemical_compound_source 'synthesis as described' _chemical_absolute_configuration unk #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 25.2489(6) _cell_length_b 15.9776(3) _cell_length_c 7.6958(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3104.62(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 15463 _cell_measurement_theta_min 1.51 _cell_measurement_theta_max 28.27 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _exptl_crystal_density_diffrn 1.136 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1152 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.147 _exptl_absorpt_correction_type none #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'Omega + Phi scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_reflns_av_R_equivalents 0.052 _diffrn_reflns_av_unetI/netI 0.041 _diffrn_reflns_number 15463 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 1.51 _diffrn_reflns_theta_max 28.27 _diffrn_reflns_theta_full 28.27 _diffrn_measured_fraction_theta_full 0.971 _diffrn_measured_fraction_theta_max 0.971 _reflns_number_total 4009 _reflns_number_gt 3256 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_structure_solution 'SIR92 (Giacovazzo et al, 1993)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^ > 2\s(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^)+(0.0900P)^2^+0.5646P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 4009 _refine_ls_number_parameters 325 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0765 _refine_ls_R_factor_gt 0.054 _refine_ls_wR_factor_ref 0.1683 _refine_ls_wR_factor_gt 0.1436 _refine_ls_goodness_of_fit_ref 1.183 _refine_ls_restrained_S_all 1.183 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.3(2) _refine_diff_density_max 0.336 _refine_diff_density_min -0.381 _refine_diff_density_rms 0.109 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Si2 Si -0.04588(4) 0.29266(6) 0.58317(15) 0.0426(3) Uani 1 1 d . . . Si1 Si 0.20696(4) 0.00344(7) 0.75622(19) 0.0511(3) Uani 1 1 d . . . O5 O 0.00310(10) 0.26832(15) 0.7167(4) 0.0405(6) Uani 1 1 d . . . O1 O 0.09912(11) 0.26905(17) 0.5365(4) 0.0443(6) Uani 1 1 d . . . O3 O 0.14741(12) 0.01409(19) 0.8386(6) 0.0691(11) Uani 1 1 d . . . O4 O 0.21220(12) 0.0764(2) 0.6133(5) 0.0653(10) Uani 1 1 d . . . C1 C 0.02869(13) 0.1441(2) 0.8729(5) 0.0340(7) Uani 1 1 d . . . O2 O 0.11635(17) 0.3972(2) 0.4327(6) 0.0765(11) Uani 1 1 d . . . C10 C 0.03650(13) 0.1973(2) 0.7137(5) 0.0348(7) Uani 1 1 d . . . H10 H 0.0285 0.1639 0.6102 0.042 Uiso 1 1 calc R . . C6 C 0.06709(13) 0.0828(2) 0.9067(5) 0.0355(7) Uani 1 1 d . . . C11 C 0.09508(14) 0.2284(2) 0.7031(5) 0.0374(8) Uani 1 1 d . . . C7 C 0.10990(14) 0.0718(2) 0.7717(5) 0.0399(8) Uani 1 1 d . . . H7 H 0.0939 0.0477 0.667 0.048 Uiso 1 1 calc R . . C2 C -0.01354(15) 0.1526(2) 0.9860(5) 0.0429(9) Uani 1 1 d . . . H2 H -0.0396 0.1923 0.9635 0.051 Uiso 1 1 calc R . . C4 C 0.02186(16) 0.0442(3) 1.1686(6) 0.0512(10) Uani 1 1 d . . . H4 H 0.02 0.0121 1.2692 0.061 Uiso 1 1 calc R . . C12 C 0.10513(15) 0.2980(2) 0.8318(6) 0.0431(8) Uani 1 1 d . . . C8 C 0.13666(13) 0.1553(2) 0.7221(5) 0.0368(7) Uani 1 1 d . . . H8 H 0.159 0.1704 0.8214 0.044 Uiso 1 1 calc R . . C5 C 0.06376(15) 0.0340(2) 1.0543(6) 0.0450(9) Uani 1 1 d . . . H5 H 0.0897 -0.0058 1.0771 0.054 Uiso 1 1 calc R . . C16 C 0.17545(16) 0.1426(3) 0.5653(7) 0.0538(10) Uani 1 1 d . . . C3 C -0.01741(17) 0.1028(3) 1.1322(6) 0.0508(10) Uani 1 1 d . . . H3 H -0.0463 0.1084 1.2063 0.061 Uiso 1 1 calc R . . C15 C 0.1029(2) 0.2877(3) 1.0233(7) 0.0579(12) Uani 1 1 d . . . H15A H 0.1155 0.3378 1.0782 0.087 Uiso 1 1 calc R . . H15B H 0.1248 0.2413 1.0572 0.087 Uiso 1 1 calc R . . H15C H 0.067 0.2774 1.0583 0.087 Uiso 1 1 calc R . . C14 C 0.11068(16) 0.3519(2) 0.5584(7) 0.0522(10) Uani 1 1 d . . . C13 C 0.11470(17) 0.3685(3) 0.7412(8) 0.0569(11) Uani 1 1 d . . . H13 H 0.1227 0.4202 0.7899 0.068 Uiso 1 1 calc R . . C18 C 0.2108(2) 0.2192(4) 0.5346(9) 0.0799(19) Uani 1 1 d . . . H18A H 0.2241 0.2391 0.6438 0.12 Uiso 1 1 calc R . . H18B H 0.1905 0.2626 0.4797 0.12 Uiso 1 1 calc R . . H18C H 0.2399 0.2039 0.4609 0.12 Uiso 1 1 calc R . . C17 C 0.1480(3) 0.1143(4) 0.3986(6) 0.0742(16) Uani 1 1 d . . . H17A H 0.1741 0.1024 0.3115 0.111 Uiso 1 1 calc R . . H17B H 0.1249 0.1579 0.3581 0.111 Uiso 1 1 calc R . . H17C H 0.1276 0.0647 0.4215 0.111 Uiso 1 1 calc R . . C25 C -0.0202(3) 0.3093(4) 0.3596(7) 0.0693(13) Uani 1 1 d . . . H25A H 0.0061 0.3527 0.3611 0.104 Uiso 1 1 calc R . . H25B H -0.0488 0.3254 0.2845 0.104 Uiso 1 1 calc R . . H25C H -0.0046 0.2583 0.3177 0.104 Uiso 1 1 calc R . . C30 C -0.0877(3) 0.3798(4) 0.8678(8) 0.091(2) Uani 1 1 d . . . H30A H -0.0571 0.362 0.932 0.136 Uiso 1 1 calc R . . H30B H -0.1149 0.3379 0.8764 0.136 Uiso 1 1 calc R . . H30C H -0.1006 0.4316 0.9147 0.136 Uiso 1 1 calc R . . C27 C -0.0729(2) 0.3920(3) 0.6795(7) 0.0579(11) Uani 1 1 d . . . C28 C -0.0312(3) 0.4615(3) 0.6668(10) 0.0865(19) Uani 1 1 d . . . H28A H -0.0446 0.5115 0.7206 0.13 Uiso 1 1 calc R . . H28B H -0.0236 0.4725 0.5468 0.13 Uiso 1 1 calc R . . H28C H 0.0005 0.4441 0.725 0.13 Uiso 1 1 calc R . . C26 C -0.0953(2) 0.2072(3) 0.5828(11) 0.0780(16) Uani 1 1 d . . . H26A H -0.0798 0.1577 0.5337 0.117 Uiso 1 1 calc R . . H26B H -0.1254 0.2236 0.5146 0.117 Uiso 1 1 calc R . . H26C H -0.1064 0.1959 0.6998 0.117 Uiso 1 1 calc R . . C22 C 0.2567(2) 0.0165(5) 0.9327(8) 0.0864(19) Uani 1 1 d . . . H22 H 0.2913 0.001 0.8849 0.104 Uiso 1 1 calc R . . C21 C 0.2678(2) -0.1196(5) 0.5881(14) 0.111(3) Uani 1 1 d . . . H21A H 0.2684 -0.174 0.5354 0.166 Uiso 1 1 calc R . . H21B H 0.2934 -0.1174 0.6802 0.166 Uiso 1 1 calc R . . H21C H 0.2762 -0.078 0.5024 0.166 Uiso 1 1 calc R . . C29 C -0.1217(3) 0.4195(4) 0.5778(11) 0.101(2) Uani 1 1 d . . . H29A H -0.1482 0.3766 0.5842 0.151 Uiso 1 1 calc R . . H29B H -0.1121 0.4287 0.4586 0.151 Uiso 1 1 calc R . . H29C H -0.1353 0.4704 0.6266 0.151 Uiso 1 1 calc R . . C23 C 0.2604(3) 0.1086(6) 0.9939(12) 0.112(3) Uani 1 1 d . . . H23A H 0.2265 0.1266 1.036 0.168 Uiso 1 1 calc R . . H23B H 0.271 0.1433 0.8982 0.168 Uiso 1 1 calc R . . H23C H 0.2861 0.113 1.0855 0.168 Uiso 1 1 calc R . . C19 C 0.2132(2) -0.1027(4) 0.6607(13) 0.094(2) Uani 1 1 d . . . H19 H 0.2109 -0.1401 0.7614 0.113 Uiso 1 1 calc R . . C20 C 0.1715(3) -0.1307(6) 0.550(2) 0.170(6) Uani 1 1 d . . . H20A H 0.1764 -0.1076 0.4357 0.254 Uiso 1 1 calc R . . H20B H 0.1381 -0.1125 0.5959 0.254 Uiso 1 1 calc R . . H20C H 0.1721 -0.1907 0.5432 0.254 Uiso 1 1 calc R . . C24 C 0.2453(4) -0.0424(7) 1.0841(12) 0.147(4) Uani 1 1 d . . . H24A H 0.2587 -0.0183 1.1896 0.22 Uiso 1 1 calc R . . H24B H 0.2623 -0.0952 1.0637 0.22 Uiso 1 1 calc R . . H24C H 0.2078 -0.0507 1.0943 0.22 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 Si2 0.0433(5) 0.0355(5) 0.0490(6) -0.0002(4) -0.0044(5) 0.0079(4) Si1 0.0397(5) 0.0471(6) 0.0666(7) 0.0067(5) 0.0107(5) 0.0146(4) O5 0.0410(13) 0.0335(12) 0.0471(15) -0.0002(11) 0.0002(11) 0.0105(10) O1 0.0496(15) 0.0383(13) 0.0450(15) 0.0089(11) 0.0084(11) 0.0054(11) O3 0.0459(16) 0.0532(17) 0.108(3) 0.0353(18) 0.0291(17) 0.0227(13) O4 0.0547(17) 0.068(2) 0.073(2) 0.0192(17) 0.0266(16) 0.0262(15) C1 0.0343(16) 0.0269(14) 0.0409(18) -0.0020(13) 0.0003(14) -0.0026(13) O2 0.089(3) 0.0547(19) 0.085(3) 0.032(2) 0.010(2) -0.0008(17) C10 0.0331(16) 0.0288(15) 0.0424(19) -0.0024(13) -0.0005(14) 0.0054(12) C6 0.0300(15) 0.0288(15) 0.0476(19) -0.0024(14) 0.0024(14) -0.0013(13) C11 0.0382(17) 0.0319(16) 0.0423(19) 0.0040(14) 0.0057(14) 0.0008(14) C7 0.0365(17) 0.0332(16) 0.050(2) 0.0023(16) 0.0077(16) 0.0075(13) C2 0.0350(18) 0.0415(19) 0.052(2) -0.0033(17) 0.0099(16) 0.0034(15) C4 0.050(2) 0.048(2) 0.055(2) 0.0140(19) 0.0078(18) -0.0108(18) C12 0.0364(19) 0.0392(19) 0.054(2) -0.0026(17) 0.0004(16) -0.0018(15) C8 0.0333(16) 0.0372(17) 0.0399(18) 0.0030(14) 0.0053(14) 0.0061(13) C5 0.0394(18) 0.0372(17) 0.058(2) 0.0093(18) -0.0004(17) -0.0034(15) C16 0.050(2) 0.054(2) 0.057(2) 0.015(2) 0.021(2) 0.0145(18) C3 0.046(2) 0.048(2) 0.059(3) 0.0024(19) 0.0175(18) -0.0062(18) C15 0.058(3) 0.059(3) 0.056(3) -0.013(2) 0.001(2) -0.012(2) C14 0.048(2) 0.0375(19) 0.071(3) 0.015(2) 0.003(2) -0.0018(16) C13 0.053(2) 0.036(2) 0.081(3) -0.003(2) 0.001(2) -0.0058(17) C18 0.056(3) 0.077(3) 0.107(5) 0.040(3) 0.038(3) 0.012(2) C17 0.102(4) 0.082(3) 0.039(2) 0.002(2) 0.016(2) 0.035(3) C25 0.093(4) 0.067(3) 0.047(3) -0.001(2) -0.008(3) 0.009(3) C30 0.118(5) 0.078(4) 0.075(4) -0.002(3) 0.031(4) 0.042(4) C27 0.062(3) 0.043(2) 0.068(3) 0.004(2) 0.004(2) 0.020(2) C28 0.103(4) 0.042(2) 0.115(5) -0.016(3) 0.021(4) 0.001(3) C26 0.070(3) 0.059(3) 0.105(4) 0.000(3) -0.018(4) -0.013(2) C22 0.060(3) 0.131(5) 0.068(3) -0.006(4) -0.001(3) 0.041(3) C21 0.068(3) 0.101(5) 0.165(8) -0.046(5) 0.017(5) 0.027(3) C29 0.092(4) 0.092(4) 0.119(6) 0.006(4) -0.012(4) 0.055(4) C23 0.082(4) 0.153(7) 0.100(5) -0.039(5) -0.011(4) 0.010(4) C19 0.062(3) 0.057(3) 0.165(7) -0.021(4) 0.017(4) 0.010(2) C20 0.078(5) 0.154(8) 0.277(16) -0.129(10) -0.002(7) -0.005(5) C24 0.176(9) 0.175(9) 0.088(5) 0.043(6) -0.004(6) 0.096(8) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Si2 O5 1.654(3) . ? Si2 C26 1.850(5) . ? Si2 C25 1.858(6) . ? Si2 C27 1.880(4) . ? Si1 O4 1.609(3) . ? Si1 O3 1.640(3) . ? Si1 C19 1.855(6) . ? Si1 C22 1.861(6) . ? O5 C10 1.414(4) . ? O1 C14 1.366(5) . ? O1 C11 1.441(4) . ? O3 C7 1.419(5) . ? O4 C16 1.454(5) . ? C1 C2 1.383(5) . ? C1 C6 1.402(5) . ? C1 C10 1.505(5) . ? O2 C14 1.217(6) . ? C10 C11 1.562(5) . ? C10 H10 0.98 . ? C6 C5 1.381(6) . ? C6 C7 1.509(5) . ? C11 C12 1.510(6) . ? C11 C8 1.577(5) . ? C7 C8 1.543(5) . ? C7 H7 0.98 . ? C2 C3 1.381(6) . ? C2 H2 0.93 . ? C4 C5 1.386(6) . ? C4 C3 1.392(6) . ? C4 H4 0.93 . ? C12 C13 1.347(6) . ? C12 C15 1.484(7) . ? C8 C16 1.567(5) . ? C8 H8 0.98 . ? C5 H5 0.93 . ? C16 C17 1.527(8) . ? C16 C18 1.534(7) . ? C3 H3 0.93 . ? C15 H15A 0.96 . ? C15 H15B 0.96 . ? C15 H15C 0.96 . ? C14 C13 1.435(8) . ? C13 H13 0.93 . ? C18 H18A 0.96 . ? C18 H18B 0.96 . ? C18 H18C 0.96 . ? C17 H17A 0.96 . ? C17 H17B 0.96 . ? C17 H17C 0.96 . ? C25 H25A 0.96 . ? C25 H25B 0.96 . ? C25 H25C 0.96 . ? C30 C27 1.509(8) . ? C30 H30A 0.96 . ? C30 H30B 0.96 . ? C30 H30C 0.96 . ? C27 C29 1.523(8) . ? C27 C28 1.533(8) . ? C28 H28A 0.96 . ? C28 H28B 0.96 . ? C28 H28C 0.96 . ? C26 H26A 0.96 . ? C26 H26B 0.96 . ? C26 H26C 0.96 . ? C22 C24 1.524(11) . ? C22 C23 1.549(11) . ? C22 H22 0.98 . ? C21 C19 1.511(8) . ? C21 H21A 0.96 . ? C21 H21B 0.96 . ? C21 H21C 0.96 . ? C29 H29A 0.96 . ? C29 H29B 0.96 . ? C29 H29C 0.96 . ? C23 H23A 0.96 . ? C23 H23B 0.96 . ? C23 H23C 0.96 . ? C19 C20 1.427(12) . ? C19 H19 0.98 . ? C20 H20A 0.96 . ? C20 H20B 0.96 . ? C20 H20C 0.96 . ? C24 H24A 0.96 . ? C24 H24B 0.96 . ? C24 H24C 0.96 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O5 Si2 C26 109.4(2) . . ? O5 Si2 C25 110.3(2) . . ? C26 Si2 C25 109.9(3) . . ? O5 Si2 C27 103.00(19) . . ? C26 Si2 C27 112.3(3) . . ? C25 Si2 C27 111.8(2) . . ? O4 Si1 O3 105.33(16) . . ? O4 Si1 C19 112.6(3) . . ? O3 Si1 C19 109.0(2) . . ? O4 Si1 C22 111.3(3) . . ? O3 Si1 C22 108.9(3) . . ? C19 Si1 C22 109.5(3) . . ? C10 O5 Si2 128.6(2) . . ? C14 O1 C11 110.0(3) . . ? C7 O3 Si1 122.6(3) . . ? C16 O4 Si1 130.4(3) . . ? C2 C1 C6 119.0(3) . . ? C2 C1 C10 123.9(3) . . ? C6 C1 C10 117.0(3) . . ? O5 C10 C1 111.2(3) . . ? O5 C10 C11 108.1(3) . . ? C1 C10 C11 110.3(3) . . ? O5 C10 H10 109.1 . . ? C1 C10 H10 109.1 . . ? C11 C10 H10 109.1 . . ? C5 C6 C1 120.3(3) . . ? C5 C6 C7 123.0(3) . . ? C1 C6 C7 116.7(3) . . ? O1 C11 C12 103.9(3) . . ? O1 C11 C10 104.9(3) . . ? C12 C11 C10 111.0(3) . . ? O1 C11 C8 111.7(3) . . ? C12 C11 C8 111.9(3) . . ? C10 C11 C8 112.9(3) . . ? O3 C7 C6 107.7(3) . . ? O3 C7 C8 111.1(3) . . ? C6 C7 C8 112.5(3) . . ? O3 C7 H7 108.5 . . ? C6 C7 H7 108.5 . . ? C8 C7 H7 108.5 . . ? C3 C2 C1 120.7(4) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C5 C4 C3 119.7(4) . . ? C5 C4 H4 120.2 . . ? C3 C4 H4 120.2 . . ? C13 C12 C15 127.8(4) . . ? C13 C12 C11 107.9(4) . . ? C15 C12 C11 124.3(4) . . ? C7 C8 C16 110.6(3) . . ? C7 C8 C11 111.8(3) . . ? C16 C8 C11 116.1(3) . . ? C7 C8 H8 105.8 . . ? C16 C8 H8 105.8 . . ? C11 C8 H8 105.8 . . ? C6 C5 C4 120.2(4) . . ? C6 C5 H5 119.9 . . ? C4 C5 H5 119.9 . . ? O4 C16 C17 106.7(4) . . ? O4 C16 C18 104.4(4) . . ? C17 C16 C18 111.8(5) . . ? O4 C16 C8 107.3(3) . . ? C17 C16 C8 113.7(4) . . ? C18 C16 C8 112.3(4) . . ? C2 C3 C4 120.1(4) . . ? C2 C3 H3 120 . . ? C4 C3 H3 120 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? O2 C14 O1 120.2(5) . . ? O2 C14 C13 131.4(4) . . ? O1 C14 C13 108.4(4) . . ? C12 C13 C14 109.9(4) . . ? C12 C13 H13 125.1 . . ? C14 C13 H13 125.1 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Si2 C25 H25A 109.5 . . ? Si2 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? Si2 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C30 C27 C29 109.3(5) . . ? C30 C27 C28 109.0(5) . . ? C29 C27 C28 108.2(5) . . ? C30 C27 Si2 111.1(4) . . ? C29 C27 Si2 109.5(4) . . ? C28 C27 Si2 109.7(3) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? Si2 C26 H26A 109.5 . . ? Si2 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? Si2 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C24 C22 C23 111.4(7) . . ? C24 C22 Si1 111.2(6) . . ? C23 C22 Si1 111.7(5) . . ? C24 C22 H22 107.4 . . ? C23 C22 H22 107.4 . . ? Si1 C22 H22 107.4 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C20 C19 C21 113.3(8) . . ? C20 C19 Si1 117.4(5) . . ? C21 C19 Si1 112.8(5) . . ? C20 C19 H19 103.8 . . ? C21 C19 H19 103.8 . . ? Si1 C19 H19 103.8 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? # END of CIF