# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Unno, Masafumi' 'Tanaka, Ryoji' _publ_contact_author_name 'Unno, Masafumi' _publ_contact_author_email unno@gunma-u.ac.jp _publ_section_title ; Chiral Cyclotrisiloxanes ; # Attachment '- M-4.cif' data__(Ph2SiO)3_+CD _database_code_depnum_ccdc_archive 'CCDC 769810' #TrackingRef '- M-4.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H30 O3 Si3 ' _chemical_formula_moiety 'C36 H30 O3 Si3 ' _chemical_formula_weight 594.89 _chemical_melting_point ? _chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk' #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2+X,1/2-Y,-Z 3 -X,1/2+Y,1/2-Z 4 1/2-X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 15.801(2) _cell_length_b 20.2479(17) _cell_length_c 10.1003(15) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 3231.4(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.5 _cell_measurement_theta_max 20.0 _cell_measurement_temperature 293.1 #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour colorless _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.65 _exptl_crystal_size_min 0.60 _exptl_crystal_density_diffrn 1.223 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1248.00 _exptl_absorpt_coefficient_mu 0.181 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.784 _exptl_absorpt_correction_T_max 0.897 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 8298 _diffrn_reflns_av_R_equivalents 0.010 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 3 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% -0.17 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 7409 _reflns_number_gt 7123 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0386 _refine_ls_wR_factor_ref 0.1398 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8288 _refine_ls_number_parameters 410 _refine_ls_goodness_of_fit_ref 0.984 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0027Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.54 _refine_diff_density_min -0.56 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 3270 Friedel Pairs' _refine_ls_abs_structure_Flack 0.02(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Si Si 0.082 0.070 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Si(1) Si 0.22104(3) 0.15707(3) 0.21042(6) 0.03681(12) Uani 1.00 1 d . . . Si(2) Si 0.31061(3) 0.28704(3) 0.22936(5) 0.03670(12) Uani 1.00 1 d . . . Si(3) Si 0.39729(3) 0.16269(3) 0.32081(5) 0.03721(12) Uani 1.00 1 d . . . O(1) O 0.23226(9) 0.23696(7) 0.19364(15) 0.0427(3) Uani 1.00 1 d . . . O(2) O 0.38319(8) 0.24259(6) 0.30265(16) 0.0421(3) Uani 1.00 1 d . . . O(3) O 0.31093(9) 0.12720(7) 0.26505(16) 0.0446(3) Uani 1.00 1 d . . . C(1) C 0.19480(12) 0.12032(11) 0.0476(2) 0.0416(4) Uani 1.00 1 d . . . C(2) C 0.2114(2) 0.05458(12) 0.0178(2) 0.0612(7) Uani 1.00 1 d . . . C(3) C 0.1852(2) 0.02751(15) -0.1021(3) 0.0765(9) Uani 1.00 1 d . . . C(4) C 0.1436(2) 0.06405(17) -0.1918(3) 0.0764(9) Uani 1.00 1 d . . . C(5) C 0.1265(2) 0.12966(19) -0.1649(3) 0.0771(9) Uani 1.00 1 d . . . C(6) C 0.15143(18) 0.15636(14) -0.0475(2) 0.0627(7) Uani 1.00 1 d . . . C(7) C 0.13671(13) 0.13972(12) 0.3328(2) 0.0463(5) Uani 1.00 1 d . . . C(8) C 0.11307(17) 0.07459(13) 0.3588(2) 0.0589(6) Uani 1.00 1 d . . . C(9) C 0.04798(19) 0.06043(18) 0.4494(3) 0.0735(8) Uani 1.00 1 d . . . C(10) C 0.00773(19) 0.11053(18) 0.5128(2) 0.0741(9) Uani 1.00 1 d . . . C(11) C 0.0295(2) 0.17416(19) 0.4895(3) 0.0779(9) Uani 1.00 1 d . . . C(12) C 0.09388(17) 0.18877(15) 0.4002(3) 0.0649(7) Uani 1.00 1 d . . . C(13) C 0.35330(14) 0.32171(11) 0.0740(2) 0.0447(5) Uani 1.00 1 d . . . C(14) C 0.3435(2) 0.28978(17) -0.0461(2) 0.0720(8) Uani 1.00 1 d . . . C(15) C 0.3819(2) 0.3126(2) -0.1593(3) 0.0942(12) Uani 1.00 1 d . . . C(16) C 0.4292(2) 0.3692(2) -0.1564(3) 0.0839(10) Uani 1.00 1 d . . . C(17) C 0.4406(2) 0.40204(17) -0.0407(3) 0.0798(10) Uani 1.00 1 d . . . C(18) C 0.40351(17) 0.37853(14) 0.0750(2) 0.0594(6) Uani 1.00 1 d . . . C(19) C 0.27345(13) 0.35194(10) 0.3453(2) 0.0428(4) Uani 1.00 1 d . . . C(20) C 0.2740(2) 0.34199(16) 0.4812(2) 0.0695(8) Uani 1.00 1 d . . . C(21) C 0.2411(2) 0.3899(2) 0.5662(3) 0.0881(11) Uani 1.00 1 d . . . C(22) C 0.2087(2) 0.44700(17) 0.5169(3) 0.0804(10) Uani 1.00 1 d . . . C(23) C 0.20723(19) 0.45802(13) 0.3846(3) 0.0727(8) Uani 1.00 1 d . . . C(24) C 0.23912(15) 0.41079(11) 0.2995(2) 0.0554(6) Uani 1.00 1 d . . . C(25) C 0.48996(13) 0.13605(11) 0.2211(2) 0.0419(4) Uani 1.00 1 d . . . C(26) C 0.52142(15) 0.07218(12) 0.2347(2) 0.0553(6) Uani 1.00 1 d . . . C(27) C 0.58978(17) 0.05070(13) 0.1593(3) 0.0632(7) Uani 1.00 1 d . . . C(28) C 0.62734(19) 0.09172(17) 0.0698(3) 0.0732(8) Uani 1.00 1 d . . . C(29) C 0.5951(2) 0.15437(17) 0.0524(3) 0.0873(10) Uani 1.00 1 d . . . C(30) C 0.52818(19) 0.17633(15) 0.1282(3) 0.0693(8) Uani 1.00 1 d . . . C(31) C 0.41084(14) 0.14355(11) 0.4988(2) 0.0442(5) Uani 1.00 1 d . . . C(32) C 0.34200(17) 0.13917(16) 0.5835(2) 0.0659(7) Uani 1.00 1 d . . . C(33) C 0.3515(2) 0.1289(2) 0.7178(2) 0.0823(9) Uani 1.00 1 d . . . C(34) C 0.4311(2) 0.12342(19) 0.7721(3) 0.0858(10) Uani 1.00 1 d . . . C(35) C 0.4993(2) 0.1270(2) 0.6907(3) 0.0983(12) Uani 1.00 1 d . . . C(36) C 0.49071(18) 0.13739(18) 0.5563(2) 0.0714(8) Uani 1.00 1 d . . . H(1) H 0.2405 0.0273 0.0793 0.073 Uiso 1.00 1 c R . . H(2) H 0.1968 -0.0173 -0.1229 0.092 Uiso 1.00 1 c R . . H(3) H 0.1246 0.0455 -0.2730 0.092 Uiso 1.00 1 c R . . H(4) H 0.0978 0.1565 -0.2277 0.093 Uiso 1.00 1 c R . . H(5) H 0.1386 0.2013 -0.0291 0.076 Uiso 1.00 1 c R . . H(6) H 0.1403 0.0392 0.3142 0.071 Uiso 1.00 1 c R . . H(7) H 0.0318 0.0159 0.4653 0.088 Uiso 1.00 1 c R . . H(8) H -0.0364 0.1011 0.5738 0.089 Uiso 1.00 1 c R . . H(9) H 0.0014 0.2086 0.5359 0.094 Uiso 1.00 1 c R . . H(10) H 0.1079 0.2337 0.3843 0.078 Uiso 1.00 1 c R . . H(11) H 0.3096 0.2511 -0.0510 0.087 Uiso 1.00 1 c R . . H(12) H 0.3737 0.2898 -0.2405 0.113 Uiso 1.00 1 c R . . H(13) H 0.4551 0.3852 -0.2350 0.100 Uiso 1.00 1 c R . . H(14) H 0.4738 0.4411 -0.0387 0.096 Uiso 1.00 1 c R . . H(15) H 0.4123 0.4018 0.1555 0.071 Uiso 1.00 1 c R . . H(16) H 0.2969 0.3026 0.5177 0.084 Uiso 1.00 1 c R . . H(17) H 0.2416 0.3828 0.6592 0.106 Uiso 1.00 1 c R . . H(18) H 0.1865 0.4795 0.5752 0.097 Uiso 1.00 1 c R . . H(19) H 0.1849 0.4981 0.3506 0.088 Uiso 1.00 1 c R . . H(20) H 0.2372 0.4189 0.2069 0.067 Uiso 1.00 1 c R . . H(21) H 0.4959 0.0425 0.2957 0.066 Uiso 1.00 1 c R . . H(22) H 0.6109 0.0072 0.1710 0.076 Uiso 1.00 1 c R . . H(23) H 0.6752 0.0775 0.0206 0.088 Uiso 1.00 1 c R . . H(24) H 0.6186 0.1818 -0.0145 0.105 Uiso 1.00 1 c R . . H(25) H 0.5096 0.2206 0.1169 0.083 Uiso 1.00 1 c R . . H(26) H 0.2867 0.1444 0.5481 0.079 Uiso 1.00 1 c R . . H(27) H 0.3037 0.1258 0.7746 0.099 Uiso 1.00 1 c R . . H(28) H 0.4393 0.1155 0.8639 0.103 Uiso 1.00 1 c R . . H(29) H 0.5547 0.1241 0.7267 0.118 Uiso 1.00 1 c R . . H(30) H 0.5393 0.1398 0.5011 0.086 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si(1) 0.0352(2) 0.0353(2) 0.0400(2) 0.00018(19) -0.0025(2) -0.0038(2) Si(2) 0.0405(2) 0.0331(2) 0.0365(2) 0.00192(19) -0.0019(2) -0.0015(2) Si(3) 0.0338(2) 0.0373(2) 0.0405(2) 0.0021(2) -0.0018(2) 0.0025(2) O(1) 0.0429(7) 0.0358(6) 0.0495(7) 0.0044(5) -0.0102(6) -0.0026(6) O(2) 0.0422(6) 0.0358(6) 0.0485(7) -0.0006(5) -0.0075(6) 0.0014(6) O(3) 0.0393(6) 0.0373(6) 0.0573(8) 0.0003(5) -0.0035(6) 0.0014(6) C(1) 0.0379(9) 0.0439(10) 0.0431(9) -0.0050(7) 0.0016(8) -0.0069(8) C(2) 0.0797(16) 0.0456(11) 0.0583(14) 0.0003(12) 0.0043(13) -0.0092(10) C(3) 0.097(2) 0.0580(14) 0.0740(18) -0.0184(15) 0.0182(18) -0.0305(14) C(4) 0.0744(16) 0.100(2) 0.0549(14) -0.0237(16) -0.0014(14) -0.0310(16) C(5) 0.0755(18) 0.095(2) 0.0606(16) -0.0002(16) -0.0224(14) -0.0091(16) C(6) 0.0679(15) 0.0602(14) 0.0599(14) 0.0115(12) -0.0194(13) -0.0116(12) C(7) 0.0377(9) 0.0589(12) 0.0423(10) 0.0016(8) -0.0025(8) -0.0025(9) C(8) 0.0569(13) 0.0581(13) 0.0619(14) 0.0056(11) 0.0110(12) 0.0083(11) C(9) 0.0669(16) 0.089(2) 0.0641(16) -0.0014(15) 0.0115(14) 0.0278(16) C(10) 0.0652(16) 0.108(2) 0.0493(14) 0.0056(17) 0.0174(12) 0.0140(15) C(11) 0.0788(18) 0.094(2) 0.0611(15) 0.0115(17) 0.0224(15) -0.0160(16) C(12) 0.0590(13) 0.0692(15) 0.0665(15) 0.0019(12) 0.0137(13) -0.0165(13) C(13) 0.0464(10) 0.0479(10) 0.0398(10) 0.0078(8) 0.0002(8) 0.0025(8) C(14) 0.090(2) 0.0816(18) 0.0444(12) -0.0080(17) 0.0023(13) -0.0047(12) C(15) 0.109(2) 0.127(3) 0.0472(15) -0.005(2) 0.0130(17) 0.0019(18) C(16) 0.0802(19) 0.112(2) 0.0599(18) 0.0150(19) 0.0234(16) 0.0275(18) C(17) 0.0725(18) 0.081(2) 0.086(2) -0.0028(15) 0.0242(17) 0.0282(18) C(18) 0.0581(13) 0.0610(13) 0.0591(14) -0.0024(11) 0.0075(12) 0.0067(11) C(19) 0.0423(9) 0.0400(9) 0.0460(10) -0.0009(8) 0.0022(8) -0.0081(8) C(20) 0.0905(19) 0.0728(17) 0.0453(12) 0.0184(16) -0.0020(13) -0.0112(12) C(21) 0.110(2) 0.101(2) 0.0523(16) 0.016(2) 0.0086(17) -0.0221(17) C(22) 0.0743(18) 0.0729(18) 0.094(2) 0.0013(15) 0.0192(18) -0.0395(17) C(23) 0.0698(16) 0.0454(12) 0.103(2) 0.0099(11) 0.0198(17) -0.0070(14) C(24) 0.0599(13) 0.0426(10) 0.0637(14) 0.0049(9) 0.0069(11) -0.0032(10) C(25) 0.0367(8) 0.0456(10) 0.0434(10) 0.0011(7) 0.0006(8) 0.0003(8) C(26) 0.0507(11) 0.0494(11) 0.0659(14) 0.0035(9) 0.0023(11) 0.0044(11) C(27) 0.0582(13) 0.0554(12) 0.0760(17) 0.0144(11) 0.0032(13) -0.0104(12) C(28) 0.0671(16) 0.0833(19) 0.0694(17) 0.0159(14) 0.0249(14) -0.0020(15) C(29) 0.096(2) 0.0758(19) 0.090(2) -0.0004(18) 0.047(2) 0.0160(17) C(30) 0.0754(16) 0.0593(14) 0.0732(17) 0.0089(13) 0.0217(15) 0.0113(13) C(31) 0.0462(10) 0.0461(10) 0.0404(9) 0.0031(8) -0.0009(8) 0.0037(8) C(32) 0.0473(12) 0.097(2) 0.0536(13) -0.0098(13) 0.0028(11) -0.0032(14) C(33) 0.0819(19) 0.118(2) 0.0469(13) -0.0275(19) 0.0137(14) -0.0004(16) C(34) 0.107(2) 0.106(2) 0.0442(13) 0.005(2) -0.0032(16) 0.0133(15) C(35) 0.0721(19) 0.165(3) 0.0576(17) 0.034(2) -0.0163(15) 0.019(2) C(36) 0.0512(13) 0.115(2) 0.0481(13) 0.0172(15) -0.0037(11) 0.0106(14) #============================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Si(1) O(1) 1.6361(15) yes . . Si(1) O(3) 1.6394(15) yes . . Si(1) C(1) 1.852(2) yes . . Si(1) C(7) 1.851(2) yes . . Si(2) O(1) 1.6404(15) yes . . Si(2) O(2) 1.6350(14) yes . . Si(2) C(13) 1.847(2) yes . . Si(2) C(19) 1.855(2) yes . . Si(3) O(2) 1.6433(13) yes . . Si(3) O(3) 1.6418(15) yes . . Si(3) C(25) 1.857(2) yes . . Si(3) C(31) 1.851(2) yes . . C(1) C(2) 1.390(3) yes . . C(1) C(6) 1.388(3) yes . . C(2) C(3) 1.392(4) yes . . C(3) C(4) 1.342(4) yes . . C(4) C(5) 1.382(5) yes . . C(5) C(6) 1.362(4) yes . . C(7) C(8) 1.396(3) yes . . C(7) C(12) 1.381(3) yes . . C(8) C(9) 1.406(4) yes . . C(9) C(10) 1.358(4) yes . . C(10) C(11) 1.354(5) yes . . C(11) C(12) 1.392(4) yes . . C(13) C(14) 1.383(3) yes . . C(13) C(18) 1.398(3) yes . . C(14) C(15) 1.375(4) yes . . C(15) C(16) 1.368(5) yes . . C(16) C(17) 1.356(5) yes . . C(17) C(18) 1.391(4) yes . . C(19) C(20) 1.387(3) yes . . C(19) C(24) 1.389(3) yes . . C(20) C(21) 1.396(4) yes . . C(21) C(22) 1.360(5) yes . . C(22) C(23) 1.355(5) yes . . C(23) C(24) 1.381(4) yes . . C(25) C(26) 1.392(3) yes . . C(25) C(30) 1.382(3) yes . . C(26) C(27) 1.392(3) yes . . C(27) C(28) 1.364(4) yes . . C(28) C(29) 1.378(4) yes . . C(29) C(30) 1.379(4) yes . . C(31) C(32) 1.387(3) yes . . C(31) C(36) 1.395(3) yes . . C(32) C(33) 1.381(4) yes . . C(33) C(34) 1.376(5) yes . . C(34) C(35) 1.357(5) yes . . C(35) C(36) 1.380(4) yes . . C(2) H(1) 0.950(3) no . . C(3) H(2) 0.950(4) no . . C(4) H(3) 0.950(4) no . . C(5) H(4) 0.950(4) no . . C(6) H(5) 0.950(4) no . . C(8) H(6) 0.950(3) no . . C(9) H(7) 0.950(5) no . . C(10) H(8) 0.950(4) no . . C(11) H(9) 0.950(5) no . . C(12) H(10) 0.950(4) no . . C(14) H(11) 0.950(4) no . . C(15) H(12) 0.950(5) no . . C(16) H(13) 0.950(5) no . . C(17) H(14) 0.950(4) no . . C(18) H(15) 0.950(3) no . . C(20) H(16) 0.950(4) no . . C(21) H(17) 0.950(4) no . . C(22) H(18) 0.950(5) no . . C(23) H(19) 0.950(4) no . . C(24) H(20) 0.950(4) no . . C(26) H(21) 0.950(3) no . . C(27) H(22) 0.950(3) no . . C(28) H(23) 0.950(4) no . . C(29) H(24) 0.950(5) no . . C(30) H(25) 0.950(4) no . . C(32) H(26) 0.950 no . . C(33) H(27) 0.950 no . . C(34) H(28) 0.950 no . . C(35) H(29) 0.950 no . . C(36) H(30) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O(1) Si(1) O(3) 107.80(7) yes . . . O(1) Si(1) C(1) 109.25(9) yes . . . O(1) Si(1) C(7) 109.56(9) yes . . . O(3) Si(1) C(1) 110.16(8) yes . . . O(3) Si(1) C(7) 109.21(9) yes . . . C(1) Si(1) C(7) 110.81(9) yes . . . O(1) Si(2) O(2) 106.78(7) yes . . . O(1) Si(2) C(13) 108.89(9) yes . . . O(1) Si(2) C(19) 109.74(8) yes . . . O(2) Si(2) C(13) 109.74(8) yes . . . O(2) Si(2) C(19) 109.03(8) yes . . . C(13) Si(2) C(19) 112.50(9) yes . . . O(2) Si(3) O(3) 106.26(7) yes . . . O(2) Si(3) C(25) 109.41(8) yes . . . O(2) Si(3) C(31) 109.28(9) yes . . . O(3) Si(3) C(25) 110.01(9) yes . . . O(3) Si(3) C(31) 109.73(9) yes . . . C(25) Si(3) C(31) 112.00(9) yes . . . Si(1) O(1) Si(2) 132.08(9) yes . . . Si(2) O(2) Si(3) 133.44(8) yes . . . Si(1) O(3) Si(3) 132.38(9) yes . . . Si(1) C(1) C(2) 122.37(17) yes . . . Si(1) C(1) C(6) 120.94(18) yes . . . C(2) C(1) C(6) 116.5(2) yes . . . C(1) C(2) C(3) 120.7(2) yes . . . C(2) C(3) C(4) 121.1(2) yes . . . C(3) C(4) C(5) 119.5(2) yes . . . C(4) C(5) C(6) 119.8(3) yes . . . C(1) C(6) C(5) 122.5(2) yes . . . Si(1) C(7) C(8) 119.86(18) yes . . . Si(1) C(7) C(12) 123.05(19) yes . . . C(8) C(7) C(12) 117.1(2) yes . . . C(7) C(8) C(9) 120.7(2) yes . . . C(8) C(9) C(10) 119.8(3) yes . . . C(9) C(10) C(11) 120.7(2) yes . . . C(10) C(11) C(12) 120.0(3) yes . . . C(7) C(12) C(11) 121.7(2) yes . . . Si(2) C(13) C(14) 121.78(19) yes . . . Si(2) C(13) C(18) 120.93(18) yes . . . C(14) C(13) C(18) 117.1(2) yes . . . C(13) C(14) C(15) 121.5(3) yes . . . C(14) C(15) C(16) 120.3(3) yes . . . C(15) C(16) C(17) 120.1(3) yes . . . C(16) C(17) C(18) 120.0(3) yes . . . C(13) C(18) C(17) 121.0(2) yes . . . Si(2) C(19) C(20) 121.30(18) yes . . . Si(2) C(19) C(24) 121.41(18) yes . . . C(20) C(19) C(24) 117.2(2) yes . . . C(19) C(20) C(21) 120.4(2) yes . . . C(20) C(21) C(22) 120.4(3) yes . . . C(21) C(22) C(23) 120.5(3) yes . . . C(22) C(23) C(24) 119.6(2) yes . . . C(19) C(24) C(23) 122.0(2) yes . . . Si(3) C(25) C(26) 119.84(17) yes . . . Si(3) C(25) C(30) 122.77(18) yes . . . C(26) C(25) C(30) 117.3(2) yes . . . C(25) C(26) C(27) 120.9(2) yes . . . C(26) C(27) C(28) 120.7(2) yes . . . C(27) C(28) C(29) 119.0(2) yes . . . C(28) C(29) C(30) 120.6(3) yes . . . C(25) C(30) C(29) 121.5(2) yes . . . Si(3) C(31) C(32) 121.47(18) yes . . . Si(3) C(31) C(36) 121.87(18) yes . . . C(32) C(31) C(36) 116.5(2) yes . . . C(31) C(32) C(33) 122.1(2) yes . . . C(32) C(33) C(34) 120.2(2) yes . . . C(33) C(34) C(35) 118.7(3) yes . . . C(34) C(35) C(36) 121.7(3) yes . . . C(31) C(36) C(35) 120.8(2) yes . . . C(1) C(2) H(1) 120.4(3) no . . . C(3) C(2) H(1) 119.0(2) no . . . C(2) C(3) H(2) 120.7(3) no . . . C(4) C(3) H(2) 118.2(3) no . . . C(3) C(4) H(3) 121.3(3) no . . . C(5) C(4) H(3) 119.2(3) no . . . C(4) C(5) H(4) 120.7(3) no . . . C(6) C(5) H(4) 119.5(4) no . . . C(1) C(6) H(5) 118.2(3) no . . . C(5) C(6) H(5) 119.3(3) no . . . C(7) C(8) H(6) 120.1(3) no . . . C(9) C(8) H(6) 119.1(3) no . . . C(8) C(9) H(7) 120.1(3) no . . . C(10) C(9) H(7) 120.1(3) no . . . C(9) C(10) H(8) 119.9(4) no . . . C(11) C(10) H(8) 119.4(3) no . . . C(10) C(11) H(9) 119.6(3) no . . . C(12) C(11) H(9) 120.3(4) no . . . C(7) C(12) H(10) 119.4(3) no . . . C(11) C(12) H(10) 118.9(3) no . . . C(13) C(14) H(11) 119.6(3) no . . . C(15) C(14) H(11) 118.9(3) no . . . C(14) C(15) H(12) 119.6(4) no . . . C(16) C(15) H(12) 120.1(4) no . . . C(15) C(16) H(13) 120.1(4) no . . . C(17) C(16) H(13) 119.7(4) no . . . C(16) C(17) H(14) 120.0(4) no . . . C(18) C(17) H(14) 120.0(4) no . . . C(13) C(18) H(15) 119.9(3) no . . . C(17) C(18) H(15) 119.2(3) no . . . C(19) C(20) H(16) 120.6(3) no . . . C(21) C(20) H(16) 119.1(3) no . . . C(20) C(21) H(17) 120.0(4) no . . . C(22) C(21) H(17) 119.6(4) no . . . C(21) C(22) H(18) 120.0(4) no . . . C(23) C(22) H(18) 119.4(4) no . . . C(22) C(23) H(19) 120.2(3) no . . . C(24) C(23) H(19) 120.2(4) no . . . C(19) C(24) H(20) 119.2(2) no . . . C(23) C(24) H(20) 118.8(2) no . . . C(25) C(26) H(21) 119.9(2) no . . . C(27) C(26) H(21) 119.2(2) no . . . C(26) C(27) H(22) 119.6(3) no . . . C(28) C(27) H(22) 119.7(3) no . . . C(27) C(28) H(23) 120.6(3) no . . . C(29) C(28) H(23) 120.5(3) no . . . C(28) C(29) H(24) 119.0(4) no . . . C(30) C(29) H(24) 120.3(3) no . . . C(25) C(30) H(25) 120.3(3) no . . . C(29) C(30) H(25) 118.3(3) no . . . C(31) C(32) H(26) 118.8 no . . . C(33) C(32) H(26) 119.1 no . . . C(32) C(33) H(27) 121.1 no . . . C(34) C(33) H(27) 118.7 no . . . C(33) C(34) H(28) 121.9 no . . . C(35) C(34) H(28) 119.4 no . . . C(34) C(35) H(29) 119.9 no . . . C(36) C(35) H(29) 118.4 no . . . C(31) C(36) H(30) 118.8 no . . . C(35) C(36) H(30) 120.4 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O(1) Si(1) O(3) Si(3) 9.66(16) ? . . . . O(3) Si(1) O(1) Si(2) -4.29(15) ? . . . . O(1) Si(1) C(1) C(2) 155.86(19) ? . . . . O(1) Si(1) C(1) C(6) -29.1(2) ? . . . . C(1) Si(1) O(1) Si(2) -123.99(12) ? . . . . O(1) Si(1) C(7) C(8) 176.97(18) ? . . . . O(1) Si(1) C(7) C(12) -2.1(2) ? . . . . C(7) Si(1) O(1) Si(2) 114.44(13) ? . . . . O(3) Si(1) C(1) C(2) 37.6(2) ? . . . . O(3) Si(1) C(1) C(6) -147.33(18) ? . . . . C(1) Si(1) O(3) Si(3) 128.78(13) ? . . . . O(3) Si(1) C(7) C(8) -65.2(2) ? . . . . O(3) Si(1) C(7) C(12) 115.8(2) ? . . . . C(7) Si(1) O(3) Si(3) -109.31(14) ? . . . . C(1) Si(1) C(7) C(8) 56.3(2) ? . . . . C(1) Si(1) C(7) C(12) -122.7(2) ? . . . . C(7) Si(1) C(1) C(2) -83.3(2) ? . . . . C(7) Si(1) C(1) C(6) 91.7(2) ? . . . . O(1) Si(2) O(2) Si(3) 11.96(15) ? . . . . O(2) Si(2) O(1) Si(1) -4.35(15) ? . . . . O(1) Si(2) C(13) C(14) -23.6(2) ? . . . . O(1) Si(2) C(13) C(18) 162.14(18) ? . . . . C(13) Si(2) O(1) Si(1) 114.08(13) ? . . . . O(1) Si(2) C(19) C(20) 86.9(2) ? . . . . O(1) Si(2) C(19) C(24) -89.03(19) ? . . . . C(19) Si(2) O(1) Si(1) -122.39(13) ? . . . . O(2) Si(2) C(13) C(14) 92.9(2) ? . . . . O(2) Si(2) C(13) C(18) -81.3(2) ? . . . . C(13) Si(2) O(2) Si(3) -105.90(14) ? . . . . O(2) Si(2) C(19) C(20) -29.7(2) ? . . . . O(2) Si(2) C(19) C(24) 154.35(17) ? . . . . C(19) Si(2) O(2) Si(3) 130.46(13) ? . . . . C(13) Si(2) C(19) C(20) -151.7(2) ? . . . . C(13) Si(2) C(19) C(24) 32.4(2) ? . . . . C(19) Si(2) C(13) C(14) -145.5(2) ? . . . . C(19) Si(2) C(13) C(18) 40.3(2) ? . . . . O(2) Si(3) O(3) Si(1) -4.58(16) ? . . . . O(3) Si(3) O(2) Si(2) -8.31(15) ? . . . . O(2) Si(3) C(25) C(26) 171.21(17) ? . . . . O(2) Si(3) C(25) C(30) -11.4(2) ? . . . . C(25) Si(3) O(2) Si(2) 110.42(13) ? . . . . O(2) Si(3) C(31) C(32) 79.5(2) ? . . . . O(2) Si(3) C(31) C(36) -95.9(2) ? . . . . C(31) Si(3) O(2) Si(2) -126.63(14) ? . . . . O(3) Si(3) C(25) C(26) -72.4(2) ? . . . . O(3) Si(3) C(25) C(30) 104.9(2) ? . . . . C(25) Si(3) O(3) Si(1) -122.91(14) ? . . . . O(3) Si(3) C(31) C(32) -36.6(2) ? . . . . O(3) Si(3) C(31) C(36) 147.9(2) ? . . . . C(31) Si(3) O(3) Si(1) 113.45(14) ? . . . . C(25) Si(3) C(31) C(32) -159.1(2) ? . . . . C(25) Si(3) C(31) C(36) 25.5(2) ? . . . . C(31) Si(3) C(25) C(26) 49.9(2) ? . . . . C(31) Si(3) C(25) C(30) -132.8(2) ? . . . . Si(1) C(1) C(2) C(3) 175.3(2) ? . . . . Si(1) C(1) C(6) C(5) -175.8(2) ? . . . . C(2) C(1) C(6) C(5) -0.5(3) ? . . . . C(6) C(1) C(2) C(3) 0.1(3) ? . . . . C(1) C(2) C(3) C(4) 0.1(3) ? . . . . C(2) C(3) C(4) C(5) 0.1(4) ? . . . . C(3) C(4) C(5) C(6) -0.6(4) ? . . . . C(4) C(5) C(6) C(1) 0.8(4) ? . . . . Si(1) C(7) C(8) C(9) -178.7(2) ? . . . . Si(1) C(7) C(12) C(11) 178.6(2) ? . . . . C(8) C(7) C(12) C(11) -0.5(3) ? . . . . C(12) C(7) C(8) C(9) 0.4(3) ? . . . . C(7) C(8) C(9) C(10) -0.3(4) ? . . . . C(8) C(9) C(10) C(11) 0.2(3) ? . . . . C(9) C(10) C(11) C(12) -0.2(4) ? . . . . C(10) C(11) C(12) C(7) 0.4(4) ? . . . . Si(2) C(13) C(14) C(15) -173.9(2) ? . . . . Si(2) C(13) C(18) C(17) 175.5(2) ? . . . . C(14) C(13) C(18) C(17) 1.0(3) ? . . . . C(18) C(13) C(14) C(15) 0.5(4) ? . . . . C(13) C(14) C(15) C(16) -2.0(5) ? . . . . C(14) C(15) C(16) C(17) 2.0(5) ? . . . . C(15) C(16) C(17) C(18) -0.5(5) ? . . . . C(16) C(17) C(18) C(13) -1.0(4) ? . . . . Si(2) C(19) C(20) C(21) -176.1(2) ? . . . . Si(2) C(19) C(24) C(23) 176.58(19) ? . . . . C(20) C(19) C(24) C(23) 0.5(3) ? . . . . C(24) C(19) C(20) C(21) -0.0(3) ? . . . . C(19) C(20) C(21) C(22) -0.5(5) ? . . . . C(20) C(21) C(22) C(23) 0.6(5) ? . . . . C(21) C(22) C(23) C(24) -0.1(3) ? . . . . C(22) C(23) C(24) C(19) -0.4(4) ? . . . . Si(3) C(25) C(26) C(27) 178.8(2) ? . . . . Si(3) C(25) C(30) C(29) -177.7(2) ? . . . . C(26) C(25) C(30) C(29) -0.3(4) ? . . . . C(30) C(25) C(26) C(27) 1.3(3) ? . . . . C(25) C(26) C(27) C(28) -0.3(4) ? . . . . C(26) C(27) C(28) C(29) -1.8(4) ? . . . . C(27) C(28) C(29) C(30) 2.8(5) ? . . . . C(28) C(29) C(30) C(25) -1.7(5) ? . . . . Si(3) C(31) C(32) C(33) -176.0(2) ? . . . . Si(3) C(31) C(36) C(35) 176.1(3) ? . . . . C(32) C(31) C(36) C(35) 0.4(4) ? . . . . C(36) C(31) C(32) C(33) -0.3(4) ? . . . . C(31) C(32) C(33) C(34) 0.7(5) ? . . . . C(32) C(33) C(34) C(35) -1.2(5) ? . . . . C(33) C(34) C(35) C(36) 1.4(6) ? . . . . C(34) C(35) C(36) C(31) -1.0(6) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O(2) C(11) 3.548(3) ? . 2_556 O(3) C(3) 3.408(3) ? . 4_555 C(3) O(3) 3.408(3) ? . 4_554 C(11) O(2) 3.548(3) ? . 2_456 Si(1) H(2) 3.539(3) ? . 4_555 Si(3) H(2) 3.346(3) ? . 4_555 Si(3) H(9) 3.405(3) ? . 2_556 O(1) H(24) 3.034(3) ? . 2_455 O(2) H(9) 2.669(3) ? . 2_556 O(3) H(2) 2.499(3) ? . 4_555 C(1) H(27) 3.253 ? . 1_554 C(2) H(27) 3.200 ? . 1_554 C(3) H(6) 3.184(4) ? . 4_554 C(3) H(21) 3.356(4) ? . 4_554 C(3) H(27) 3.003 ? . 1_554 C(4) H(1) 3.482(4) ? . 4_554 C(4) H(14) 3.553(4) ? . 2_455 C(4) H(21) 3.087(4) ? . 4_554 C(4) H(27) 2.843 ? . 1_554 C(5) H(14) 3.480(4) ? . 2_455 C(5) H(15) 3.445(4) ? . 2_455 C(5) H(25) 3.583(4) ? . 2_455 C(5) H(27) 2.867 ? . 1_554 C(6) H(14) 3.540(4) ? . 2_455 C(6) H(24) 3.376(4) ? . 2_455 C(6) H(25) 3.423(4) ? . 2_455 C(6) H(27) 3.067 ? . 1_554 C(7) H(13) 3.077(4) ? . 2_455 C(8) H(2) 3.225(4) ? . 4_555 C(8) H(13) 2.909(4) ? . 2_455 C(9) H(3) 3.070(4) ? . 1_556 C(9) H(13) 2.838(4) ? . 2_455 C(10) H(3) 3.135(4) ? . 1_556 C(10) H(4) 3.124(4) ? . 1_556 C(10) H(13) 2.928(4) ? . 2_455 C(10) H(22) 3.427(4) ? . 4_555 C(11) H(4) 3.074(4) ? . 1_556 C(11) H(12) 3.595(5) ? . 2_455 C(11) H(13) 3.072(4) ? . 2_455 C(12) H(13) 3.136(4) ? . 2_455 C(15) H(16) 3.533(4) ? . 1_554 C(15) H(17) 3.208(5) ? . 1_554 C(16) H(17) 3.512(5) ? . 1_554 C(16) H(19) 3.236(4) ? . 4_564 C(17) H(18) 3.340(4) ? . 4_564 C(17) H(19) 3.036(4) ? . 4_564 C(18) H(4) 3.508(4) ? . 2_555 C(18) H(18) 3.208(4) ? . 4_564 C(19) H(8) 3.256(3) ? . 2_556 C(19) H(29) 3.565 ? . 2_456 C(20) H(8) 3.258(4) ? . 2_556 C(20) H(12) 3.391(4) ? . 1_556 C(21) H(12) 3.508(5) ? . 1_556 C(21) H(30) 3.315 ? . 2_456 C(22) H(20) 3.433(4) ? . 4_565 C(22) H(23) 3.239(4) ? . 3_655 C(22) H(30) 3.207 ? . 2_456 C(23) H(14) 3.599(4) ? . 4_565 C(23) H(22) 3.093(4) ? . 3_655 C(23) H(23) 3.197(4) ? . 3_655 C(23) H(29) 3.136 ? . 2_456 C(23) H(30) 3.507 ? . 2_456 C(24) H(18) 3.383(4) ? . 4_564 C(24) H(22) 3.085(3) ? . 3_655 C(24) H(23) 3.395(4) ? . 2_455 C(24) H(29) 3.010 ? . 2_456 C(26) H(3) 3.318(4) ? . 4_555 C(26) H(7) 3.361(4) ? . 4_554 C(26) H(18) 3.404(4) ? . 2_556 C(27) H(7) 3.057(4) ? . 4_554 C(27) H(8) 3.301(4) ? . 4_554 C(27) H(15) 3.548(3) ? . 3_645 C(27) H(17) 3.306(4) ? . 2_556 C(27) H(18) 3.147(4) ? . 2_556 C(28) H(7) 3.491(4) ? . 4_554 C(28) H(17) 3.320(4) ? . 2_556 C(28) H(20) 3.297(4) ? . 2_555 C(29) H(5) 3.012(4) ? . 2_555 C(29) H(28) 3.209 ? . 1_554 C(29) H(29) 3.406 ? . 1_554 C(30) H(5) 3.192(4) ? . 2_555 C(30) H(28) 3.258 ? . 1_554 C(31) H(2) 3.306(3) ? . 4_555 C(31) H(9) 3.336(4) ? . 2_556 C(32) H(2) 3.287(4) ? . 4_555 C(32) H(12) 3.565(5) ? . 1_556 C(33) H(6) 3.543(4) ? . 4_555 C(33) H(11) 3.465(4) ? . 1_556 C(33) H(12) 3.302(5) ? . 1_556 C(34) H(6) 3.506(4) ? . 4_555 C(34) H(7) 3.481(5) ? . 4_555 C(34) H(12) 3.491(5) ? . 1_556 C(35) H(10) 3.387(5) ? . 2_556 C(36) H(9) 3.259(5) ? . 2_556 C(36) H(10) 3.256(4) ? . 2_556 H(1) C(4) 3.482(4) ? . 4_555 H(1) H(2) 3.173(4) ? . 4_555 H(1) H(3) 2.991(4) ? . 4_555 H(1) H(6) 3.540(3) ? . 4_554 H(1) H(26) 3.517 ? . 4_554 H(2) Si(1) 3.539(3) ? . 4_554 H(2) Si(3) 3.346(3) ? . 4_554 H(2) O(3) 2.499(3) ? . 4_554 H(2) C(8) 3.225(4) ? . 4_554 H(2) C(31) 3.306(3) ? . 4_554 H(2) C(32) 3.287(4) ? . 4_554 H(2) H(1) 3.173(4) ? . 4_554 H(2) H(6) 2.687(4) ? . 4_554 H(2) H(21) 3.194(4) ? . 4_554 H(2) H(26) 3.109 ? . 4_554 H(2) H(27) 3.510 ? . 1_554 H(3) C(9) 3.070(4) ? . 1_554 H(3) C(10) 3.135(4) ? . 1_554 H(3) C(26) 3.318(4) ? . 4_554 H(3) H(1) 2.991(4) ? . 4_554 H(3) H(7) 3.081(4) ? . 1_554 H(3) H(8) 3.183(4) ? . 1_554 H(3) H(21) 2.698(4) ? . 4_554 H(3) H(27) 3.299 ? . 1_554 H(4) C(10) 3.124(4) ? . 1_554 H(4) C(11) 3.074(4) ? . 1_554 H(4) C(18) 3.508(4) ? . 2_455 H(4) H(8) 3.127(4) ? . 1_554 H(4) H(9) 3.023(4) ? . 1_554 H(4) H(15) 3.242(4) ? . 2_455 H(4) H(25) 3.064(4) ? . 2_455 H(4) H(27) 3.313 ? . 1_554 H(5) C(29) 3.012(4) ? . 2_455 H(5) C(30) 3.192(4) ? . 2_455 H(5) H(24) 2.428(4) ? . 2_455 H(5) H(25) 2.728(4) ? . 2_455 H(6) C(3) 3.184(4) ? . 4_555 H(6) C(33) 3.543(4) ? . 4_554 H(6) C(34) 3.506(4) ? . 4_554 H(6) H(1) 3.540(3) ? . 4_555 H(6) H(2) 2.687(4) ? . 4_555 H(6) H(13) 3.399(4) ? . 2_455 H(6) H(27) 3.478 ? . 4_554 H(6) H(28) 3.413 ? . 4_554 H(7) C(26) 3.361(4) ? . 4_555 H(7) C(27) 3.057(4) ? . 4_555 H(7) C(28) 3.491(4) ? . 4_555 H(7) C(34) 3.481(5) ? . 4_554 H(7) H(3) 3.081(4) ? . 1_556 H(7) H(13) 3.300(4) ? . 2_455 H(7) H(21) 3.567(4) ? . 4_555 H(7) H(22) 3.101(4) ? . 4_555 H(7) H(28) 2.889 ? . 4_554 H(8) C(19) 3.256(3) ? . 2_456 H(8) C(20) 3.258(4) ? . 2_456 H(8) C(27) 3.301(4) ? . 4_555 H(8) H(3) 3.183(4) ? . 1_556 H(8) H(4) 3.127(4) ? . 1_556 H(8) H(13) 3.436(4) ? . 2_455 H(8) H(15) 2.853(3) ? . 2_456 H(8) H(16) 3.405(4) ? . 2_456 H(8) H(22) 2.674(4) ? . 4_555 H(9) Si(3) 3.405(3) ? . 2_456 H(9) O(2) 2.669(3) ? . 2_456 H(9) C(31) 3.336(4) ? . 2_456 H(9) C(36) 3.259(5) ? . 2_456 H(9) H(4) 3.023(4) ? . 1_556 H(9) H(16) 3.284(4) ? . 2_456 H(9) H(30) 3.150 ? . 2_456 H(10) C(35) 3.387(5) ? . 2_456 H(10) C(36) 3.256(4) ? . 2_456 H(10) H(29) 3.201 ? . 2_456 H(10) H(30) 3.013 ? . 2_456 H(11) C(33) 3.465(4) ? . 1_554 H(11) H(24) 3.376(4) ? . 2_455 H(11) H(27) 3.091 ? . 1_554 H(11) H(28) 3.532 ? . 1_554 H(12) C(11) 3.595(5) ? . 2_555 H(12) C(20) 3.391(4) ? . 1_554 H(12) C(21) 3.508(5) ? . 1_554 H(12) C(32) 3.565(5) ? . 1_554 H(12) C(33) 3.302(5) ? . 1_554 H(12) C(34) 3.491(5) ? . 1_554 H(12) H(16) 2.739(4) ? . 1_554 H(12) H(17) 2.988(5) ? . 1_554 H(12) H(27) 3.503 ? . 1_554 H(13) C(7) 3.077(4) ? . 2_555 H(13) C(8) 2.909(4) ? . 2_555 H(13) C(9) 2.838(4) ? . 2_555 H(13) C(10) 2.928(4) ? . 2_555 H(13) C(11) 3.072(4) ? . 2_555 H(13) C(12) 3.136(4) ? . 2_555 H(13) H(6) 3.399(4) ? . 2_555 H(13) H(7) 3.300(4) ? . 2_555 H(13) H(8) 3.436(4) ? . 2_555 H(13) H(17) 3.538(5) ? . 1_554 H(13) H(19) 3.349(4) ? . 4_564 H(14) C(4) 3.553(4) ? . 2_555 H(14) C(5) 3.480(4) ? . 2_555 H(14) C(6) 3.540(4) ? . 2_555 H(14) C(23) 3.599(4) ? . 4_564 H(14) H(18) 3.213(4) ? . 4_564 H(14) H(19) 3.008(4) ? . 4_564 H(14) H(21) 3.236(4) ? . 3_655 H(15) C(5) 3.445(4) ? . 2_555 H(15) C(27) 3.548(3) ? . 3_655 H(15) H(4) 3.242(4) ? . 2_555 H(15) H(8) 2.853(3) ? . 2_556 H(15) H(18) 2.979(4) ? . 4_564 H(15) H(21) 3.235(3) ? . 3_655 H(15) H(22) 2.785(4) ? . 3_655 H(16) C(15) 3.533(4) ? . 1_556 H(16) H(8) 3.405(4) ? . 2_556 H(16) H(9) 3.284(4) ? . 2_556 H(16) H(12) 2.739(4) ? . 1_556 H(17) C(15) 3.208(5) ? . 1_556 H(17) C(16) 3.512(5) ? . 1_556 H(17) C(27) 3.306(4) ? . 2_456 H(17) C(28) 3.320(4) ? . 2_456 H(17) H(12) 2.988(5) ? . 1_556 H(17) H(13) 3.538(5) ? . 1_556 H(17) H(19) 3.301(4) ? . 4_565 H(17) H(22) 3.489(4) ? . 2_456 H(17) H(23) 3.494(4) ? . 2_456 H(18) C(17) 3.340(4) ? . 4_565 H(18) C(18) 3.208(4) ? . 4_565 H(18) C(24) 3.383(4) ? . 4_565 H(18) C(26) 3.404(4) ? . 2_456 H(18) C(27) 3.147(4) ? . 2_456 H(18) H(14) 3.213(4) ? . 4_565 H(18) H(15) 2.979(4) ? . 4_565 H(18) H(19) 3.474(5) ? . 4_565 H(18) H(20) 2.730(4) ? . 4_565 H(18) H(21) 3.313(4) ? . 2_456 H(18) H(22) 2.841(4) ? . 2_456 H(18) H(23) 3.106(4) ? . 3_655 H(18) H(30) 3.441 ? . 2_456 H(19) C(16) 3.236(4) ? . 4_565 H(19) C(17) 3.036(4) ? . 4_565 H(19) H(13) 3.349(4) ? . 4_565 H(19) H(14) 3.008(4) ? . 4_565 H(19) H(17) 3.301(4) ? . 4_564 H(19) H(18) 3.474(5) ? . 4_564 H(19) H(22) 3.240(4) ? . 3_655 H(19) H(23) 3.026(4) ? . 3_655 H(19) H(29) 3.312 ? . 2_456 H(20) C(22) 3.433(4) ? . 4_564 H(20) C(28) 3.297(4) ? . 2_455 H(20) H(18) 2.730(4) ? . 4_564 H(20) H(22) 3.237(3) ? . 3_655 H(20) H(23) 2.499(4) ? . 2_455 H(20) H(24) 3.384(4) ? . 2_455 H(20) H(29) 3.086 ? . 2_456 H(21) C(3) 3.356(4) ? . 4_555 H(21) C(4) 3.087(4) ? . 4_555 H(21) H(2) 3.194(4) ? . 4_555 H(21) H(3) 2.698(4) ? . 4_555 H(21) H(7) 3.567(4) ? . 4_554 H(21) H(14) 3.236(4) ? . 3_645 H(21) H(15) 3.235(3) ? . 3_645 H(21) H(18) 3.313(4) ? . 2_556 H(22) C(10) 3.427(4) ? . 4_554 H(22) C(23) 3.093(4) ? . 3_645 H(22) C(24) 3.085(3) ? . 3_645 H(22) H(7) 3.101(4) ? . 4_554 H(22) H(8) 2.674(4) ? . 4_554 H(22) H(15) 2.785(4) ? . 3_645 H(22) H(17) 3.489(4) ? . 2_556 H(22) H(18) 2.841(4) ? . 2_556 H(22) H(19) 3.240(4) ? . 3_645 H(22) H(20) 3.237(3) ? . 3_645 H(23) C(22) 3.239(4) ? . 3_645 H(23) C(23) 3.197(4) ? . 3_645 H(23) C(24) 3.395(4) ? . 2_555 H(23) H(17) 3.494(4) ? . 2_556 H(23) H(18) 3.106(4) ? . 3_645 H(23) H(19) 3.026(4) ? . 3_645 H(23) H(20) 2.499(4) ? . 2_555 H(24) O(1) 3.034(3) ? . 2_555 H(24) C(6) 3.376(4) ? . 2_555 H(24) H(5) 2.428(4) ? . 2_555 H(24) H(11) 3.376(4) ? . 2_555 H(24) H(20) 3.384(4) ? . 2_555 H(24) H(28) 3.366 ? . 1_554 H(24) H(29) 3.036 ? . 1_554 H(25) C(5) 3.583(4) ? . 2_555 H(25) C(6) 3.423(4) ? . 2_555 H(25) H(4) 3.064(4) ? . 2_555 H(25) H(5) 2.728(4) ? . 2_555 H(25) H(28) 3.505 ? . 1_554 H(26) H(1) 3.517 ? . 4_555 H(26) H(2) 3.109 ? . 4_555 H(27) C(1) 3.253 ? . 1_556 H(27) C(2) 3.200 ? . 1_556 H(27) C(3) 3.003 ? . 1_556 H(27) C(4) 2.843 ? . 1_556 H(27) C(5) 2.867 ? . 1_556 H(27) C(6) 3.067 ? . 1_556 H(27) H(2) 3.510 ? . 1_556 H(27) H(3) 3.299 ? . 1_556 H(27) H(4) 3.313 ? . 1_556 H(27) H(6) 3.478 ? . 4_555 H(27) H(11) 3.091 ? . 1_556 H(27) H(12) 3.503 ? . 1_556 H(28) C(29) 3.209 ? . 1_556 H(28) C(30) 3.258 ? . 1_556 H(28) H(6) 3.413 ? . 4_555 H(28) H(7) 2.889 ? . 4_555 H(28) H(11) 3.532 ? . 1_556 H(28) H(24) 3.366 ? . 1_556 H(28) H(25) 3.505 ? . 1_556 H(29) C(19) 3.565 ? . 2_556 H(29) C(23) 3.136 ? . 2_556 H(29) C(24) 3.010 ? . 2_556 H(29) C(29) 3.406 ? . 1_556 H(29) H(10) 3.201 ? . 2_556 H(29) H(19) 3.312 ? . 2_556 H(29) H(20) 3.086 ? . 2_556 H(29) H(24) 3.036 ? . 1_556 H(30) C(21) 3.315 ? . 2_556 H(30) C(22) 3.207 ? . 2_556 H(30) C(23) 3.507 ? . 2_556 H(30) H(9) 3.150 ? . 2_556 H(30) H(10) 3.013 ? . 2_556 H(30) H(18) 3.441 ? . 2_556 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment '- P-4.cif' data__(Ph2SiO)3_(-)CD _database_code_depnum_ccdc_archive 'CCDC 769811' #TrackingRef '- P-4.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H30 O3 Si3 ' _chemical_formula_moiety 'C36 H30 O3 Si3 ' _chemical_formula_weight 594.89 _chemical_melting_point ? _chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk' #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2+X,1/2-Y,-Z 3 -X,1/2+Y,1/2-Z 4 1/2-X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 15.798(2) _cell_length_b 20.248(3) _cell_length_c 10.101(2) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 3231.2(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.5 _cell_measurement_theta_max 20.0 _cell_measurement_temperature 293.1 #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour colorless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.50 _exptl_crystal_density_diffrn 1.223 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1248.00 _exptl_absorpt_coefficient_mu 0.181 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.827 _exptl_absorpt_correction_T_max 0.914 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 9650 _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 3 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% -0.43 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 7413 _reflns_number_gt 8117 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0394 _refine_ls_wR_factor_ref 0.1533 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 9638 _refine_ls_number_parameters 410 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.45 _refine_diff_density_min -1.72 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 3272 Friedel Pairs' _refine_ls_abs_structure_Flack 0.01(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Si Si 0.082 0.070 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Si(1) Si 0.77900(4) 0.84297(3) 0.28953(7) 0.03713(16) Uani 1.00 1 d . . . Si(2) Si 0.68934(5) 0.71307(3) 0.27064(7) 0.03720(17) Uani 1.00 1 d . . . Si(3) Si 0.60271(4) 0.83730(4) 0.17912(7) 0.03807(17) Uani 1.00 1 d . . . O(1) O 0.76774(11) 0.76304(9) 0.3063(2) 0.0432(4) Uani 1.00 1 d . . . O(2) O 0.61665(11) 0.75710(9) 0.1973(2) 0.0424(4) Uani 1.00 1 d . . . O(3) O 0.68897(11) 0.87235(9) 0.2351(2) 0.0431(4) Uani 1.00 1 d . . . C(1) C 0.80506(16) 0.87944(14) 0.4524(2) 0.0422(6) Uani 1.00 1 d . . . C(2) C 0.7884(2) 0.94517(16) 0.4824(3) 0.0616(9) Uani 1.00 1 d . . . C(3) C 0.8147(2) 0.97287(19) 0.6024(4) 0.0773(12) Uani 1.00 1 d . . . C(4) C 0.8567(2) 0.9350(2) 0.6927(3) 0.0749(11) Uani 1.00 1 d . . . C(5) C 0.8730(2) 0.8706(2) 0.6654(3) 0.0754(12) Uani 1.00 1 d . . . C(6) C 0.8487(2) 0.84376(18) 0.5468(3) 0.0629(9) Uani 1.00 1 d . . . C(7) C 0.86342(17) 0.85983(16) 0.1671(2) 0.0468(7) Uani 1.00 1 d . . . C(8) C 0.9061(2) 0.8115(2) 0.0999(3) 0.0660(10) Uani 1.00 1 d . . . C(9) C 0.9703(2) 0.8263(2) 0.0102(4) 0.0796(13) Uani 1.00 1 d . . . C(10) C 0.9927(2) 0.8899(2) -0.0123(3) 0.0753(12) Uani 1.00 1 d . . . C(11) C 0.9514(2) 0.9395(2) 0.0505(4) 0.0743(12) Uani 1.00 1 d . . . C(12) C 0.8875(2) 0.92510(17) 0.1407(3) 0.0591(9) Uani 1.00 1 d . . . C(13) C 0.64645(19) 0.67805(14) 0.4258(2) 0.0445(7) Uani 1.00 1 d . . . C(14) C 0.6563(2) 0.7104(2) 0.5459(3) 0.0719(11) Uani 1.00 1 d . . . C(15) C 0.6191(3) 0.6868(2) 0.6602(4) 0.0965(16) Uani 1.00 1 d . . . C(16) C 0.5707(2) 0.6305(2) 0.6563(4) 0.0842(14) Uani 1.00 1 d . . . C(17) C 0.5594(2) 0.5979(2) 0.5403(4) 0.0774(13) Uani 1.00 1 d . . . C(18) C 0.5964(2) 0.62111(19) 0.4252(3) 0.0611(9) Uani 1.00 1 d . . . C(19) C 0.72637(17) 0.64820(14) 0.1544(2) 0.0427(6) Uani 1.00 1 d . . . C(20) C 0.7258(2) 0.6581(2) 0.0186(3) 0.0699(11) Uani 1.00 1 d . . . C(21) C 0.7586(3) 0.6104(2) -0.0662(4) 0.0905(15) Uani 1.00 1 d . . . C(22) C 0.7914(2) 0.5531(2) -0.0174(4) 0.0806(13) Uani 1.00 1 d . . . C(23) C 0.7926(2) 0.54227(18) 0.1151(4) 0.0730(11) Uani 1.00 1 d . . . C(24) C 0.76060(19) 0.58912(14) 0.2001(3) 0.0553(8) Uani 1.00 1 d . . . C(25) C 0.51026(17) 0.86405(14) 0.2785(2) 0.0430(6) Uani 1.00 1 d . . . C(26) C 0.4719(2) 0.82422(18) 0.3710(3) 0.0685(10) Uani 1.00 1 d . . . C(27) C 0.4051(2) 0.8462(2) 0.4480(4) 0.0902(14) Uani 1.00 1 d . . . C(28) C 0.3730(2) 0.9082(2) 0.4298(4) 0.0748(12) Uani 1.00 1 d . . . C(29) C 0.4102(2) 0.94931(17) 0.3409(3) 0.0627(10) Uani 1.00 1 d . . . C(30) C 0.47837(19) 0.92816(15) 0.2657(3) 0.0555(8) Uani 1.00 1 d . . . C(31) C 0.58931(18) 0.85645(14) 0.0011(2) 0.0443(7) Uani 1.00 1 d . . . C(32) C 0.6582(2) 0.8610(2) -0.0835(3) 0.0655(10) Uani 1.00 1 d . . . C(33) C 0.6486(2) 0.8711(2) -0.2180(3) 0.0836(13) Uani 1.00 1 d . . . C(34) C 0.5690(3) 0.8771(2) -0.2708(4) 0.0842(13) Uani 1.00 1 d . . . C(35) C 0.5008(2) 0.8729(2) -0.1907(4) 0.0945(15) Uani 1.00 1 d . . . C(36) C 0.5096(2) 0.8631(2) -0.0560(3) 0.0694(11) Uani 1.00 1 d . . . H(1) H 0.7601 0.9718 0.4189 0.074 Uiso 1.00 1 c R . . H(2) H 0.8038 1.0180 0.6213 0.093 Uiso 1.00 1 c R . . H(3) H 0.8734 0.9527 0.7758 0.090 Uiso 1.00 1 c R . . H(4) H 0.9034 0.8439 0.7264 0.091 Uiso 1.00 1 c R . . H(5) H 0.8613 0.7988 0.5288 0.076 Uiso 1.00 1 c R . . H(6) H 0.8907 0.7668 0.1149 0.079 Uiso 1.00 1 c R . . H(7) H 1.0004 0.7918 -0.0328 0.096 Uiso 1.00 1 c R . . H(8) H 1.0348 0.8997 -0.0766 0.090 Uiso 1.00 1 c R . . H(9) H 0.9689 0.9839 0.0363 0.089 Uiso 1.00 1 c R . . H(10) H 0.8587 0.9602 0.1838 0.071 Uiso 1.00 1 c R . . H(11) H 0.6904 0.7491 0.5489 0.087 Uiso 1.00 1 c R . . H(12) H 0.6267 0.7098 0.7412 0.116 Uiso 1.00 1 c R . . H(13) H 0.5452 0.6139 0.7347 0.101 Uiso 1.00 1 c R . . H(14) H 0.5263 0.5588 0.5381 0.093 Uiso 1.00 1 c R . . H(15) H 0.5881 0.5984 0.3440 0.073 Uiso 1.00 1 c R . . H(16) H 0.7029 0.6978 -0.0166 0.084 Uiso 1.00 1 c R . . H(17) H 0.7578 0.6178 -0.1591 0.109 Uiso 1.00 1 c R . . H(18) H 0.8134 0.5209 -0.0766 0.097 Uiso 1.00 1 c R . . H(19) H 0.8153 0.5024 0.1496 0.088 Uiso 1.00 1 c R . . H(20) H 0.7619 0.5813 0.2928 0.067 Uiso 1.00 1 c R . . H(21) H 0.4934 0.7809 0.3842 0.082 Uiso 1.00 1 c R . . H(22) H 0.3786 0.8164 0.5077 0.108 Uiso 1.00 1 c R . . H(23) H 0.3270 0.9233 0.4822 0.090 Uiso 1.00 1 c R . . H(24) H 0.3891 0.9929 0.3304 0.075 Uiso 1.00 1 c R . . H(25) H 0.5039 0.9574 0.2040 0.067 Uiso 1.00 1 c R . . H(26) H 0.7134 0.8580 -0.0468 0.079 Uiso 1.00 1 c R . . H(27) H 0.6965 0.8748 -0.2744 0.100 Uiso 1.00 1 c R . . H(28) H 0.5609 0.8831 -0.3632 0.101 Uiso 1.00 1 c R . . H(29) H 0.4455 0.8769 -0.2265 0.114 Uiso 1.00 1 c R . . H(30) H 0.4611 0.8605 -0.0005 0.083 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si(1) 0.0361(3) 0.0364(3) 0.0388(3) -0.0002(2) -0.0023(2) -0.0040(3) Si(2) 0.0415(3) 0.0355(3) 0.0345(3) 0.0024(2) -0.0020(3) -0.0017(2) Si(3) 0.0351(3) 0.0401(3) 0.0390(3) 0.0024(2) -0.0019(2) 0.0028(3) O(1) 0.0425(9) 0.0398(9) 0.0472(10) 0.0044(7) -0.0086(8) -0.0035(8) O(2) 0.0422(9) 0.0379(9) 0.0470(10) -0.0009(7) -0.0085(8) 0.0005(8) O(3) 0.0408(9) 0.0343(8) 0.0540(10) 0.0004(7) -0.0040(9) 0.0002(8) C(1) 0.0392(12) 0.0452(14) 0.0421(13) -0.0049(11) 0.0019(11) -0.0075(11) C(2) 0.081(2) 0.0480(17) 0.0560(18) 0.0004(16) 0.0033(17) -0.0085(14) C(3) 0.101(2) 0.057(2) 0.073(2) -0.014(2) 0.019(2) -0.0330(19) C(4) 0.076(2) 0.095(2) 0.054(2) -0.024(2) 0.0006(19) -0.027(2) C(5) 0.080(2) 0.088(2) 0.058(2) 0.002(2) -0.0230(19) -0.009(2) C(6) 0.0670(19) 0.063(2) 0.0581(18) 0.0134(17) -0.0192(16) -0.0115(17) C(7) 0.0381(12) 0.0626(18) 0.0397(14) 0.0019(12) -0.0022(11) -0.0032(13) C(8) 0.0613(19) 0.075(2) 0.061(2) 0.0020(17) 0.0117(17) -0.0123(17) C(9) 0.078(2) 0.100(3) 0.061(2) 0.017(2) 0.024(2) -0.016(2) C(10) 0.066(2) 0.111(3) 0.0495(19) 0.005(2) 0.0163(17) 0.016(2) C(11) 0.066(2) 0.091(2) 0.066(2) -0.002(2) 0.0113(19) 0.028(2) C(12) 0.0590(18) 0.0596(19) 0.0587(18) 0.0050(15) 0.0101(16) 0.0080(15) C(13) 0.0496(14) 0.0447(14) 0.0391(13) 0.0075(12) 0.0016(12) 0.0023(11) C(14) 0.092(2) 0.078(2) 0.0451(17) -0.009(2) 0.0045(18) -0.0071(17) C(15) 0.109(3) 0.137(4) 0.044(2) -0.008(3) 0.013(2) 0.003(2) C(16) 0.077(2) 0.116(3) 0.059(2) 0.018(2) 0.025(2) 0.031(2) C(17) 0.075(2) 0.074(2) 0.084(2) -0.0010(19) 0.023(2) 0.027(2) C(18) 0.0588(18) 0.068(2) 0.0568(19) -0.0019(16) 0.0100(16) 0.0067(16) C(19) 0.0419(13) 0.0432(14) 0.0430(14) -0.0007(11) 0.0011(11) -0.0081(11) C(20) 0.093(2) 0.073(2) 0.0437(17) 0.019(2) -0.0003(17) -0.0073(17) C(21) 0.113(3) 0.108(3) 0.050(2) 0.014(3) 0.008(2) -0.024(2) C(22) 0.073(2) 0.077(2) 0.092(3) 0.002(2) 0.019(2) -0.043(2) C(23) 0.072(2) 0.0473(17) 0.100(3) 0.0091(16) 0.020(2) -0.0064(19) C(24) 0.0608(17) 0.0420(14) 0.063(2) 0.0042(13) 0.0083(16) -0.0002(14) C(25) 0.0369(12) 0.0507(15) 0.0414(14) 0.0010(11) -0.0008(11) -0.0008(12) C(26) 0.080(2) 0.0510(18) 0.075(2) 0.0101(16) 0.023(2) 0.0100(17) C(27) 0.090(2) 0.093(3) 0.088(2) -0.001(2) 0.045(2) 0.018(2) C(28) 0.071(2) 0.085(2) 0.069(2) 0.0193(19) 0.0247(19) -0.005(2) C(29) 0.0591(18) 0.0534(17) 0.076(2) 0.0124(15) 0.0014(18) -0.0099(17) C(30) 0.0525(16) 0.0467(15) 0.0672(19) 0.0034(13) 0.0038(15) 0.0027(15) C(31) 0.0457(14) 0.0469(15) 0.0403(13) 0.0019(12) -0.0018(11) 0.0038(11) C(32) 0.0487(16) 0.098(2) 0.0498(18) -0.0102(18) 0.0028(14) -0.0017(18) C(33) 0.078(2) 0.125(3) 0.0480(19) -0.026(2) 0.0142(19) -0.001(2) C(34) 0.107(3) 0.103(3) 0.0428(18) 0.008(2) -0.003(2) 0.013(2) C(35) 0.077(2) 0.152(4) 0.055(2) 0.036(2) -0.016(2) 0.015(2) C(36) 0.0522(17) 0.108(3) 0.0482(17) 0.0175(19) -0.0031(15) 0.0105(19) #============================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Si(1) O(1) 1.6370(19) yes . . Si(1) O(3) 1.6367(18) yes . . Si(1) C(1) 1.849(2) yes . . Si(1) C(7) 1.851(2) yes . . Si(2) O(1) 1.6395(19) yes . . Si(2) O(2) 1.6317(19) yes . . Si(2) C(13) 1.849(2) yes . . Si(2) C(19) 1.856(2) yes . . Si(3) O(2) 1.6490(19) yes . . Si(3) O(3) 1.6373(19) yes . . Si(3) C(25) 1.853(2) yes . . Si(3) C(31) 1.852(3) yes . . C(1) C(2) 1.390(4) yes . . C(1) C(6) 1.381(4) yes . . C(2) C(3) 1.398(5) yes . . C(3) C(4) 1.364(5) yes . . C(4) C(5) 1.358(6) yes . . C(5) C(6) 1.370(5) yes . . C(7) C(8) 1.368(4) yes . . C(7) C(12) 1.401(4) yes . . C(8) C(9) 1.393(5) yes . . C(9) C(10) 1.355(6) yes . . C(10) C(11) 1.356(6) yes . . C(11) C(12) 1.392(5) yes . . C(13) C(14) 1.387(4) yes . . C(13) C(18) 1.398(4) yes . . C(14) C(15) 1.381(5) yes . . C(15) C(16) 1.374(7) yes . . C(16) C(17) 1.356(6) yes . . C(17) C(18) 1.383(5) yes . . C(19) C(20) 1.387(4) yes . . C(19) C(24) 1.391(4) yes . . C(20) C(21) 1.391(6) yes . . C(21) C(22) 1.364(6) yes . . C(22) C(23) 1.356(6) yes . . C(23) C(24) 1.376(5) yes . . C(25) C(26) 1.375(4) yes . . C(25) C(30) 1.398(4) yes . . C(26) C(27) 1.384(5) yes . . C(27) C(28) 1.366(6) yes . . C(28) C(29) 1.358(5) yes . . C(29) C(30) 1.386(4) yes . . C(31) C(32) 1.386(4) yes . . C(31) C(36) 1.392(4) yes . . C(32) C(33) 1.382(5) yes . . C(33) C(34) 1.371(6) yes . . C(34) C(35) 1.350(6) yes . . C(35) C(36) 1.382(5) yes . . C(2) H(1) 0.950 no . . C(3) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(5) H(4) 0.950 no . . C(6) H(5) 0.950 no . . C(8) H(6) 0.950 no . . C(9) H(7) 0.950 no . . C(10) H(8) 0.950 no . . C(11) H(9) 0.950 no . . C(12) H(10) 0.950 no . . C(14) H(11) 0.950 no . . C(15) H(12) 0.950 no . . C(16) H(13) 0.950 no . . C(17) H(14) 0.950 no . . C(18) H(15) 0.950 no . . C(20) H(16) 0.950 no . . C(21) H(17) 0.950 no . . C(22) H(18) 0.950 no . . C(23) H(19) 0.950 no . . C(24) H(20) 0.950 no . . C(26) H(21) 0.950 no . . C(27) H(22) 0.950 no . . C(28) H(23) 0.950 no . . C(29) H(24) 0.950 no . . C(30) H(25) 0.950 no . . C(32) H(26) 0.950 no . . C(33) H(27) 0.950 no . . C(34) H(28) 0.950 no . . C(35) H(29) 0.950 no . . C(36) H(30) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O(1) Si(1) O(3) 107.44(9) yes . . . O(1) Si(1) C(1) 109.07(11) yes . . . O(1) Si(1) C(7) 109.27(12) yes . . . O(3) Si(1) C(1) 110.30(11) yes . . . O(3) Si(1) C(7) 109.56(11) yes . . . C(1) Si(1) C(7) 111.12(12) yes . . . O(1) Si(2) O(2) 107.12(9) yes . . . O(1) Si(2) C(13) 109.09(12) yes . . . O(1) Si(2) C(19) 109.74(11) yes . . . O(2) Si(2) C(13) 109.67(12) yes . . . O(2) Si(2) C(19) 108.75(11) yes . . . C(13) Si(2) C(19) 112.35(12) yes . . . O(2) Si(3) O(3) 106.09(9) yes . . . O(2) Si(3) C(25) 109.44(11) yes . . . O(2) Si(3) C(31) 109.24(11) yes . . . O(3) Si(3) C(25) 110.01(11) yes . . . O(3) Si(3) C(31) 109.87(11) yes . . . C(25) Si(3) C(31) 112.01(12) yes . . . Si(1) O(1) Si(2) 132.02(11) yes . . . Si(2) O(2) Si(3) 133.05(12) yes . . . Si(1) O(3) Si(3) 132.98(12) yes . . . Si(1) C(1) C(2) 122.3(2) yes . . . Si(1) C(1) C(6) 121.1(2) yes . . . C(2) C(1) C(6) 116.4(2) yes . . . C(1) C(2) C(3) 121.1(3) yes . . . C(2) C(3) C(4) 119.9(3) yes . . . C(3) C(4) C(5) 119.8(3) yes . . . C(4) C(5) C(6) 120.3(3) yes . . . C(1) C(6) C(5) 122.4(3) yes . . . Si(1) C(7) C(8) 123.7(2) yes . . . Si(1) C(7) C(12) 119.8(2) yes . . . C(8) C(7) C(12) 116.5(2) yes . . . C(7) C(8) C(9) 121.9(3) yes . . . C(8) C(9) C(10) 120.2(4) yes . . . C(9) C(10) C(11) 120.0(3) yes . . . C(10) C(11) C(12) 120.0(4) yes . . . C(7) C(12) C(11) 121.3(3) yes . . . Si(2) C(13) C(14) 121.3(2) yes . . . Si(2) C(13) C(18) 121.3(2) yes . . . C(14) C(13) C(18) 117.2(3) yes . . . C(13) C(14) C(15) 121.3(3) yes . . . C(14) C(15) C(16) 120.0(4) yes . . . C(15) C(16) C(17) 120.1(4) yes . . . C(16) C(17) C(18) 120.4(3) yes . . . C(13) C(18) C(17) 121.0(3) yes . . . Si(2) C(19) C(20) 121.4(2) yes . . . Si(2) C(19) C(24) 121.4(2) yes . . . C(20) C(19) C(24) 117.1(3) yes . . . C(19) C(20) C(21) 120.4(3) yes . . . C(20) C(21) C(22) 120.7(3) yes . . . C(21) C(22) C(23) 119.9(4) yes . . . C(22) C(23) C(24) 120.0(3) yes . . . C(19) C(24) C(23) 121.9(3) yes . . . Si(3) C(25) C(26) 123.0(2) yes . . . Si(3) C(25) C(30) 120.4(2) yes . . . C(26) C(25) C(30) 116.6(2) yes . . . C(25) C(26) C(27) 122.0(3) yes . . . C(26) C(27) C(28) 120.1(4) yes . . . C(27) C(28) C(29) 119.5(3) yes . . . C(28) C(29) C(30) 120.6(3) yes . . . C(25) C(30) C(29) 121.1(3) yes . . . Si(3) C(31) C(32) 121.5(2) yes . . . Si(3) C(31) C(36) 121.7(2) yes . . . C(32) C(31) C(36) 116.7(2) yes . . . C(31) C(32) C(33) 122.0(3) yes . . . C(32) C(33) C(34) 119.7(3) yes . . . C(33) C(34) C(35) 119.5(3) yes . . . C(34) C(35) C(36) 121.3(3) yes . . . C(31) C(36) C(35) 120.8(3) yes . . . C(1) C(2) H(1) 119.1 no . . . C(3) C(2) H(1) 119.8 no . . . C(2) C(3) H(2) 120.5 no . . . C(4) C(3) H(2) 119.6 no . . . C(3) C(4) H(3) 121.0 no . . . C(5) C(4) H(3) 119.2 no . . . C(4) C(5) H(4) 120.7 no . . . C(6) C(5) H(4) 118.9 no . . . C(1) C(6) H(5) 118.2 no . . . C(5) C(6) H(5) 119.3 no . . . C(7) C(8) H(6) 118.4 no . . . C(9) C(8) H(6) 119.7 no . . . C(8) C(9) H(7) 120.3 no . . . C(10) C(9) H(7) 119.5 no . . . C(9) C(10) H(8) 119.8 no . . . C(11) C(10) H(8) 120.0 no . . . C(10) C(11) H(9) 119.4 no . . . C(12) C(11) H(9) 120.5 no . . . C(7) C(12) H(10) 119.3 no . . . C(11) C(12) H(10) 119.4 no . . . C(13) C(14) H(11) 118.7 no . . . C(15) C(14) H(11) 120.0 no . . . C(14) C(15) H(12) 119.8 no . . . C(16) C(15) H(12) 120.2 no . . . C(15) C(16) H(13) 120.3 no . . . C(17) C(16) H(13) 119.5 no . . . C(16) C(17) H(14) 119.9 no . . . C(18) C(17) H(14) 119.7 no . . . C(13) C(18) H(15) 118.8 no . . . C(17) C(18) H(15) 120.2 no . . . C(19) C(20) H(16) 119.7 no . . . C(21) C(20) H(16) 119.9 no . . . C(20) C(21) H(17) 119.6 no . . . C(22) C(21) H(17) 119.7 no . . . C(21) C(22) H(18) 119.7 no . . . C(23) C(22) H(18) 120.4 no . . . C(22) C(23) H(19) 120.3 no . . . C(24) C(23) H(19) 119.7 no . . . C(19) C(24) H(20) 118.6 no . . . C(23) C(24) H(20) 119.5 no . . . C(25) C(26) H(21) 118.6 no . . . C(27) C(26) H(21) 119.4 no . . . C(26) C(27) H(22) 119.2 no . . . C(28) C(27) H(22) 120.4 no . . . C(27) C(28) H(23) 120.3 no . . . C(29) C(28) H(23) 120.1 no . . . C(28) C(29) H(24) 119.5 no . . . C(30) C(29) H(24) 119.9 no . . . C(25) C(30) H(25) 119.1 no . . . C(29) C(30) H(25) 119.8 no . . . C(31) C(32) H(26) 118.4 no . . . C(33) C(32) H(26) 119.6 no . . . C(32) C(33) H(27) 120.9 no . . . C(34) C(33) H(27) 119.4 no . . . C(33) C(34) H(28) 121.2 no . . . C(35) C(34) H(28) 119.3 no . . . C(34) C(35) H(29) 120.1 no . . . C(36) C(35) H(29) 118.6 no . . . C(31) C(36) H(30) 118.6 no . . . C(35) C(36) H(30) 120.5 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O(1) Si(1) O(3) Si(3) -9.9(2) ? . . . . O(3) Si(1) O(1) Si(2) 4.3(2) ? . . . . O(1) Si(1) C(1) C(2) -155.8(2) ? . . . . O(1) Si(1) C(1) C(6) 29.6(2) ? . . . . C(1) Si(1) O(1) Si(2) 123.89(17) ? . . . . O(1) Si(1) C(7) C(8) 2.1(3) ? . . . . O(1) Si(1) C(7) C(12) -176.9(2) ? . . . . C(7) Si(1) O(1) Si(2) -114.46(17) ? . . . . O(3) Si(1) C(1) C(2) -38.0(2) ? . . . . O(3) Si(1) C(1) C(6) 147.4(2) ? . . . . C(1) Si(1) O(3) Si(3) -128.72(17) ? . . . . O(3) Si(1) C(7) C(8) -115.3(2) ? . . . . O(3) Si(1) C(7) C(12) 65.6(2) ? . . . . C(7) Si(1) O(3) Si(3) 108.66(18) ? . . . . C(1) Si(1) C(7) C(8) 122.5(2) ? . . . . C(1) Si(1) C(7) C(12) -56.5(2) ? . . . . C(7) Si(1) C(1) C(2) 83.7(2) ? . . . . C(7) Si(1) C(1) C(6) -90.9(2) ? . . . . O(1) Si(2) O(2) Si(3) -11.9(2) ? . . . . O(2) Si(2) O(1) Si(1) 4.4(2) ? . . . . O(1) Si(2) C(13) C(14) 23.9(3) ? . . . . O(1) Si(2) C(13) C(18) -161.9(2) ? . . . . C(13) Si(2) O(1) Si(1) -114.22(18) ? . . . . O(1) Si(2) C(19) C(20) -86.9(2) ? . . . . O(1) Si(2) C(19) C(24) 89.1(2) ? . . . . C(19) Si(2) O(1) Si(1) 122.31(17) ? . . . . O(2) Si(2) C(13) C(14) -93.1(2) ? . . . . O(2) Si(2) C(13) C(18) 81.1(2) ? . . . . C(13) Si(2) O(2) Si(3) 106.32(18) ? . . . . O(2) Si(2) C(19) C(20) 29.9(2) ? . . . . O(2) Si(2) C(19) C(24) -154.0(2) ? . . . . C(19) Si(2) O(2) Si(3) -130.47(17) ? . . . . C(13) Si(2) C(19) C(20) 151.5(2) ? . . . . C(13) Si(2) C(19) C(24) -32.4(2) ? . . . . C(19) Si(2) C(13) C(14) 145.9(2) ? . . . . C(19) Si(2) C(13) C(18) -40.0(3) ? . . . . O(2) Si(3) O(3) Si(1) 4.9(2) ? . . . . O(3) Si(3) O(2) Si(2) 8.1(2) ? . . . . O(2) Si(3) C(25) C(26) 11.5(3) ? . . . . O(2) Si(3) C(25) C(30) -171.3(2) ? . . . . C(25) Si(3) O(2) Si(2) -110.50(18) ? . . . . O(2) Si(3) C(31) C(32) -79.8(2) ? . . . . O(2) Si(3) C(31) C(36) 96.3(2) ? . . . . C(31) Si(3) O(2) Si(2) 126.54(17) ? . . . . O(3) Si(3) C(25) C(26) -104.7(2) ? . . . . O(3) Si(3) C(25) C(30) 72.5(2) ? . . . . C(25) Si(3) O(3) Si(1) 123.16(17) ? . . . . O(3) Si(3) C(31) C(32) 36.2(3) ? . . . . O(3) Si(3) C(31) C(36) -147.7(2) ? . . . . C(31) Si(3) O(3) Si(1) -113.08(18) ? . . . . C(25) Si(3) C(31) C(32) 158.8(2) ? . . . . C(25) Si(3) C(31) C(36) -25.1(3) ? . . . . C(31) Si(3) C(25) C(26) 132.8(2) ? . . . . C(31) Si(3) C(25) C(30) -50.0(2) ? . . . . Si(1) C(1) C(2) C(3) -175.0(2) ? . . . . Si(1) C(1) C(6) C(5) 176.3(2) ? . . . . C(2) C(1) C(6) C(5) 1.5(4) ? . . . . C(6) C(1) C(2) C(3) -0.2(5) ? . . . . C(1) C(2) C(3) C(4) -0.6(6) ? . . . . C(2) C(3) C(4) C(5) 0.1(4) ? . . . . C(3) C(4) C(5) C(6) 1.2(6) ? . . . . C(4) C(5) C(6) C(1) -2.0(5) ? . . . . Si(1) C(7) C(8) C(9) -178.8(2) ? . . . . Si(1) C(7) C(12) C(11) 179.2(2) ? . . . . C(8) C(7) C(12) C(11) 0.0(3) ? . . . . C(12) C(7) C(8) C(9) 0.3(5) ? . . . . C(7) C(8) C(9) C(10) 0.4(5) ? . . . . C(8) C(9) C(10) C(11) -1.3(5) ? . . . . C(9) C(10) C(11) C(12) 1.6(5) ? . . . . C(10) C(11) C(12) C(7) -1.0(5) ? . . . . Si(2) C(13) C(14) C(15) 175.3(3) ? . . . . Si(2) C(13) C(18) C(17) -175.2(2) ? . . . . C(14) C(13) C(18) C(17) -0.8(5) ? . . . . C(18) C(13) C(14) C(15) 0.9(5) ? . . . . C(13) C(14) C(15) C(16) -0.5(7) ? . . . . C(14) C(15) C(16) C(17) 0.1(5) ? . . . . C(15) C(16) C(17) C(18) -0.1(5) ? . . . . C(16) C(17) C(18) C(13) 0.4(5) ? . . . . Si(2) C(19) C(20) C(21) 176.1(3) ? . . . . Si(2) C(19) C(24) C(23) -176.3(2) ? . . . . C(20) C(19) C(24) C(23) -0.1(3) ? . . . . C(24) C(19) C(20) C(21) -0.1(3) ? . . . . C(19) C(20) C(21) C(22) 0.3(5) ? . . . . C(20) C(21) C(22) C(23) -0.2(5) ? . . . . C(21) C(22) C(23) C(24) 0.0(5) ? . . . . C(22) C(23) C(24) C(19) 0.1(4) ? . . . . Si(3) C(25) C(26) C(27) 177.3(3) ? . . . . Si(3) C(25) C(30) C(29) -178.9(2) ? . . . . C(26) C(25) C(30) C(29) -1.5(4) ? . . . . C(30) C(25) C(26) C(27) 0.0(4) ? . . . . C(25) C(26) C(27) C(28) 2.5(6) ? . . . . C(26) C(27) C(28) C(29) -3.6(6) ? . . . . C(27) C(28) C(29) C(30) 2.1(6) ? . . . . C(28) C(29) C(30) C(25) 0.5(5) ? . . . . Si(3) C(31) C(32) C(33) 175.7(3) ? . . . . Si(3) C(31) C(36) C(35) -175.5(3) ? . . . . C(32) C(31) C(36) C(35) 0.8(5) ? . . . . C(36) C(31) C(32) C(33) -0.5(5) ? . . . . C(31) C(32) C(33) C(34) 0.3(5) ? . . . . C(32) C(33) C(34) C(35) -0.2(5) ? . . . . C(33) C(34) C(35) C(36) 0.5(6) ? . . . . C(34) C(35) C(36) C(31) -0.7(7) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O(2) C(9) 3.548(4) ? . 2_465 O(3) C(3) 3.409(4) ? . 4_674 C(3) O(3) 3.409(4) ? . 4_675 C(9) O(2) 3.548(4) ? . 2_565 Si(1) H(2) 3.538 ? . 4_674 Si(3) H(2) 3.332 ? . 4_674 Si(3) H(7) 3.410 ? . 2_465 O(1) H(22) 3.030 ? . 2_566 O(2) H(7) 2.667 ? . 2_465 O(3) H(2) 2.502 ? . 4_674 C(1) H(27) 3.251 ? . 1_556 C(2) H(27) 3.190 ? . 1_556 C(3) H(1) 3.588 ? . 4_675 C(3) H(10) 3.165 ? . 4_675 C(3) H(25) 3.356 ? . 4_675 C(3) H(27) 2.997 ? . 1_556 C(4) H(1) 3.491 ? . 4_675 C(4) H(14) 3.553 ? . 2_566 C(4) H(25) 3.099 ? . 4_675 C(4) H(27) 2.829 ? . 1_556 C(5) H(14) 3.484 ? . 2_566 C(5) H(15) 3.457 ? . 2_566 C(5) H(27) 2.855 ? . 1_556 C(6) H(14) 3.535 ? . 2_566 C(6) H(21) 3.476 ? . 2_566 C(6) H(22) 3.322 ? . 2_566 C(6) H(27) 3.072 ? . 1_556 C(7) H(13) 3.085 ? . 2_566 C(8) H(13) 3.147 ? . 2_566 C(9) H(4) 3.076 ? . 1_554 C(9) H(12) 3.598 ? . 2_566 C(9) H(13) 3.083 ? . 2_566 C(10) H(3) 3.122 ? . 1_554 C(10) H(4) 3.134 ? . 1_554 C(10) H(13) 2.925 ? . 2_566 C(10) H(24) 3.412 ? . 4_674 C(11) H(3) 3.047 ? . 1_554 C(11) H(13) 2.842 ? . 2_566 C(12) H(2) 3.240 ? . 4_674 C(12) H(13) 2.902 ? . 2_566 C(14) H(22) 3.595 ? . 2_566 C(15) H(16) 3.530 ? . 1_556 C(15) H(17) 3.176 ? . 1_556 C(16) H(17) 3.505 ? . 1_556 C(16) H(19) 3.239 ? . 4_665 C(17) H(18) 3.349 ? . 4_665 C(17) H(19) 3.044 ? . 4_665 C(18) H(4) 3.484 ? . 2_466 C(18) H(18) 3.209 ? . 4_665 C(19) H(8) 3.275 ? . 2_465 C(19) H(29) 3.573 ? . 2_565 C(20) H(8) 3.290 ? . 2_465 C(20) H(12) 3.376 ? . 1_554 C(21) H(12) 3.489 ? . 1_554 C(21) H(30) 3.322 ? . 2_565 C(22) H(20) 3.433 ? . 4_664 C(22) H(23) 3.246 ? . 3_645 C(22) H(30) 3.206 ? . 2_565 C(23) H(23) 3.216 ? . 3_645 C(23) H(24) 3.088 ? . 3_645 C(23) H(29) 3.127 ? . 2_565 C(23) H(30) 3.507 ? . 2_565 C(24) H(18) 3.379 ? . 4_665 C(24) H(23) 3.386 ? . 2_566 C(24) H(24) 3.079 ? . 3_645 C(24) H(29) 3.012 ? . 2_565 C(26) H(5) 3.206 ? . 2_466 C(26) H(28) 3.257 ? . 1_556 C(27) H(5) 3.024 ? . 2_466 C(27) H(28) 3.204 ? . 1_556 C(27) H(29) 3.407 ? . 1_556 C(28) H(9) 3.489 ? . 4_675 C(28) H(17) 3.327 ? . 2_465 C(28) H(20) 3.314 ? . 2_466 C(29) H(8) 3.285 ? . 4_675 C(29) H(9) 3.062 ? . 4_675 C(29) H(15) 3.550 ? . 3_655 C(29) H(17) 3.319 ? . 2_465 C(29) H(18) 3.135 ? . 2_465 C(30) H(3) 3.364 ? . 4_674 C(30) H(9) 3.367 ? . 4_675 C(30) H(18) 3.392 ? . 2_465 C(31) H(2) 3.284 ? . 4_674 C(31) H(7) 3.329 ? . 2_465 C(32) H(2) 3.261 ? . 4_674 C(32) H(12) 3.571 ? . 1_554 C(33) H(10) 3.559 ? . 4_674 C(33) H(11) 3.476 ? . 1_554 C(33) H(12) 3.309 ? . 1_554 C(34) H(9) 3.476 ? . 4_674 C(34) H(10) 3.517 ? . 4_674 C(34) H(12) 3.509 ? . 1_554 C(35) H(6) 3.408 ? . 2_465 C(36) H(6) 3.286 ? . 2_465 C(36) H(7) 3.264 ? . 2_465 H(1) C(3) 3.588 ? . 4_674 H(1) C(4) 3.491 ? . 4_674 H(1) H(2) 3.178 ? . 4_674 H(1) H(3) 2.980 ? . 4_674 H(1) H(10) 3.546 ? . 4_675 H(1) H(26) 3.489 ? . 4_675 H(2) Si(1) 3.538 ? . 4_675 H(2) Si(3) 3.332 ? . 4_675 H(2) O(3) 2.502 ? . 4_675 H(2) C(12) 3.240 ? . 4_675 H(2) C(31) 3.284 ? . 4_675 H(2) C(32) 3.261 ? . 4_675 H(2) H(1) 3.178 ? . 4_675 H(2) H(10) 2.681 ? . 4_675 H(2) H(25) 3.190 ? . 4_675 H(2) H(26) 3.043 ? . 4_675 H(2) H(27) 3.522 ? . 1_556 H(3) C(10) 3.122 ? . 1_556 H(3) C(11) 3.047 ? . 1_556 H(3) C(30) 3.364 ? . 4_675 H(3) H(1) 2.980 ? . 4_675 H(3) H(8) 3.141 ? . 1_556 H(3) H(9) 3.098 ? . 1_556 H(3) H(25) 2.756 ? . 4_675 H(3) H(27) 3.249 ? . 1_556 H(4) C(9) 3.076 ? . 1_556 H(4) C(10) 3.134 ? . 1_556 H(4) C(18) 3.484 ? . 2_566 H(4) H(7) 3.062 ? . 1_556 H(4) H(8) 3.089 ? . 1_556 H(4) H(15) 3.222 ? . 2_566 H(4) H(21) 3.107 ? . 2_566 H(4) H(27) 3.329 ? . 1_556 H(5) C(26) 3.206 ? . 2_566 H(5) C(27) 3.024 ? . 2_566 H(5) H(21) 2.781 ? . 2_566 H(5) H(22) 2.376 ? . 2_566 H(6) C(35) 3.408 ? . 2_565 H(6) C(36) 3.286 ? . 2_565 H(6) H(29) 3.239 ? . 2_565 H(6) H(30) 3.037 ? . 2_565 H(7) Si(3) 3.410 ? . 2_565 H(7) O(2) 2.667 ? . 2_565 H(7) C(31) 3.329 ? . 2_565 H(7) C(36) 3.264 ? . 2_565 H(7) H(4) 3.062 ? . 1_554 H(7) H(12) 3.558 ? . 2_566 H(7) H(16) 3.245 ? . 2_565 H(7) H(30) 3.163 ? . 2_565 H(8) C(19) 3.275 ? . 2_565 H(8) C(20) 3.290 ? . 2_565 H(8) C(29) 3.285 ? . 4_674 H(8) H(3) 3.141 ? . 1_554 H(8) H(4) 3.089 ? . 1_554 H(8) H(13) 3.468 ? . 2_566 H(8) H(15) 2.829 ? . 2_565 H(8) H(16) 3.441 ? . 2_565 H(8) H(24) 2.656 ? . 4_674 H(9) C(28) 3.489 ? . 4_674 H(9) C(29) 3.062 ? . 4_674 H(9) C(30) 3.367 ? . 4_674 H(9) C(34) 3.476 ? . 4_675 H(9) H(3) 3.098 ? . 1_554 H(9) H(13) 3.274 ? . 2_566 H(9) H(24) 3.096 ? . 4_674 H(9) H(25) 3.587 ? . 4_674 H(9) H(28) 2.916 ? . 4_675 H(10) C(3) 3.165 ? . 4_674 H(10) C(33) 3.559 ? . 4_675 H(10) C(34) 3.517 ? . 4_675 H(10) H(1) 3.546 ? . 4_674 H(10) H(2) 2.681 ? . 4_674 H(10) H(13) 3.408 ? . 2_566 H(10) H(27) 3.479 ? . 4_675 H(10) H(28) 3.449 ? . 4_675 H(11) C(33) 3.476 ? . 1_556 H(11) H(22) 3.306 ? . 2_566 H(11) H(27) 3.111 ? . 1_556 H(11) H(28) 3.513 ? . 1_556 H(12) C(9) 3.598 ? . 2_466 H(12) C(20) 3.376 ? . 1_556 H(12) C(21) 3.489 ? . 1_556 H(12) C(32) 3.571 ? . 1_556 H(12) C(33) 3.309 ? . 1_556 H(12) C(34) 3.509 ? . 1_556 H(12) H(7) 3.558 ? . 2_466 H(12) H(16) 2.737 ? . 1_556 H(12) H(17) 2.963 ? . 1_556 H(12) H(27) 3.520 ? . 1_556 H(13) C(7) 3.085 ? . 2_466 H(13) C(8) 3.147 ? . 2_466 H(13) C(9) 3.083 ? . 2_466 H(13) C(10) 2.925 ? . 2_466 H(13) C(11) 2.842 ? . 2_466 H(13) C(12) 2.902 ? . 2_466 H(13) H(8) 3.468 ? . 2_466 H(13) H(9) 3.274 ? . 2_466 H(13) H(10) 3.408 ? . 2_466 H(13) H(17) 3.526 ? . 1_556 H(13) H(19) 3.338 ? . 4_665 H(14) C(4) 3.553 ? . 2_466 H(14) C(5) 3.484 ? . 2_466 H(14) C(6) 3.535 ? . 2_466 H(14) H(18) 3.218 ? . 4_665 H(14) H(19) 3.012 ? . 4_665 H(14) H(25) 3.228 ? . 3_645 H(15) C(5) 3.457 ? . 2_466 H(15) C(29) 3.550 ? . 3_645 H(15) H(4) 3.222 ? . 2_466 H(15) H(8) 2.829 ? . 2_465 H(15) H(18) 2.983 ? . 4_665 H(15) H(24) 2.791 ? . 3_645 H(15) H(25) 3.238 ? . 3_645 H(16) C(15) 3.530 ? . 1_554 H(16) H(7) 3.245 ? . 2_465 H(16) H(8) 3.441 ? . 2_465 H(16) H(12) 2.737 ? . 1_554 H(17) C(15) 3.176 ? . 1_554 H(17) C(16) 3.505 ? . 1_554 H(17) C(28) 3.327 ? . 2_565 H(17) C(29) 3.319 ? . 2_565 H(17) H(12) 2.963 ? . 1_554 H(17) H(13) 3.526 ? . 1_554 H(17) H(19) 3.315 ? . 4_664 H(17) H(23) 3.541 ? . 2_565 H(17) H(24) 3.510 ? . 2_565 H(18) C(17) 3.349 ? . 4_664 H(18) C(18) 3.209 ? . 4_664 H(18) C(24) 3.379 ? . 4_664 H(18) C(29) 3.135 ? . 2_565 H(18) C(30) 3.392 ? . 2_565 H(18) H(14) 3.218 ? . 4_664 H(18) H(15) 2.983 ? . 4_664 H(18) H(19) 3.465 ? . 4_664 H(18) H(20) 2.727 ? . 4_664 H(18) H(23) 3.121 ? . 3_645 H(18) H(24) 2.842 ? . 2_565 H(18) H(25) 3.301 ? . 2_565 H(18) H(30) 3.437 ? . 2_565 H(19) C(16) 3.239 ? . 4_664 H(19) C(17) 3.044 ? . 4_664 H(19) H(13) 3.338 ? . 4_664 H(19) H(14) 3.012 ? . 4_664 H(19) H(17) 3.315 ? . 4_665 H(19) H(18) 3.465 ? . 4_665 H(19) H(23) 3.064 ? . 3_645 H(19) H(24) 3.240 ? . 3_645 H(19) H(29) 3.288 ? . 2_565 H(20) C(22) 3.433 ? . 4_665 H(20) C(28) 3.314 ? . 2_566 H(20) H(18) 2.727 ? . 4_665 H(20) H(22) 3.429 ? . 2_566 H(20) H(23) 2.497 ? . 2_566 H(20) H(24) 3.231 ? . 3_645 H(20) H(29) 3.094 ? . 2_565 H(21) C(6) 3.476 ? . 2_466 H(21) H(4) 3.107 ? . 2_466 H(21) H(5) 2.781 ? . 2_466 H(21) H(28) 3.454 ? . 1_556 H(22) O(1) 3.030 ? . 2_466 H(22) C(6) 3.322 ? . 2_466 H(22) C(14) 3.595 ? . 2_466 H(22) H(5) 2.376 ? . 2_466 H(22) H(11) 3.306 ? . 2_466 H(22) H(20) 3.429 ? . 2_466 H(22) H(28) 3.438 ? . 1_556 H(22) H(29) 3.135 ? . 1_556 H(23) C(22) 3.246 ? . 3_655 H(23) C(23) 3.216 ? . 3_655 H(23) C(24) 3.386 ? . 2_466 H(23) H(17) 3.541 ? . 2_465 H(23) H(18) 3.121 ? . 3_655 H(23) H(19) 3.064 ? . 3_655 H(23) H(20) 2.497 ? . 2_466 H(24) C(10) 3.412 ? . 4_675 H(24) C(23) 3.088 ? . 3_655 H(24) C(24) 3.079 ? . 3_655 H(24) H(8) 2.656 ? . 4_675 H(24) H(9) 3.096 ? . 4_675 H(24) H(15) 2.791 ? . 3_655 H(24) H(17) 3.510 ? . 2_465 H(24) H(18) 2.842 ? . 2_465 H(24) H(19) 3.240 ? . 3_655 H(24) H(20) 3.231 ? . 3_655 H(25) C(3) 3.356 ? . 4_674 H(25) C(4) 3.099 ? . 4_674 H(25) H(2) 3.190 ? . 4_674 H(25) H(3) 2.756 ? . 4_674 H(25) H(9) 3.587 ? . 4_675 H(25) H(14) 3.228 ? . 3_655 H(25) H(15) 3.238 ? . 3_655 H(25) H(18) 3.301 ? . 2_465 H(26) H(1) 3.489 ? . 4_674 H(26) H(2) 3.043 ? . 4_674 H(27) C(1) 3.251 ? . 1_554 H(27) C(2) 3.190 ? . 1_554 H(27) C(3) 2.997 ? . 1_554 H(27) C(4) 2.829 ? . 1_554 H(27) C(5) 2.855 ? . 1_554 H(27) C(6) 3.072 ? . 1_554 H(27) H(2) 3.522 ? . 1_554 H(27) H(3) 3.249 ? . 1_554 H(27) H(4) 3.329 ? . 1_554 H(27) H(10) 3.479 ? . 4_674 H(27) H(11) 3.111 ? . 1_554 H(27) H(12) 3.520 ? . 1_554 H(28) C(26) 3.257 ? . 1_554 H(28) C(27) 3.204 ? . 1_554 H(28) H(9) 2.916 ? . 4_674 H(28) H(10) 3.449 ? . 4_674 H(28) H(11) 3.513 ? . 1_554 H(28) H(21) 3.454 ? . 1_554 H(28) H(22) 3.438 ? . 1_554 H(29) C(19) 3.573 ? . 2_465 H(29) C(23) 3.127 ? . 2_465 H(29) C(24) 3.012 ? . 2_465 H(29) C(27) 3.407 ? . 1_554 H(29) H(6) 3.239 ? . 2_465 H(29) H(19) 3.288 ? . 2_465 H(29) H(20) 3.094 ? . 2_465 H(29) H(22) 3.135 ? . 1_554 H(30) C(21) 3.322 ? . 2_465 H(30) C(22) 3.206 ? . 2_465 H(30) C(23) 3.507 ? . 2_465 H(30) H(6) 3.037 ? . 2_465 H(30) H(7) 3.163 ? . 2_465 H(30) H(18) 3.437 ? . 2_465 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================