Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 _publ_requested_journal ' Dalton Transactions ' loop_ _publ_author_name 'Iwamoto, Takeaki' 'Kabuto, Chizuko' 'Kira, Mitsuo' 'Kuzuguchi, Tsuyoshi' 'Maruyama, Toyotaro' 'Sakurai, Hideki' 'Yin, Dongzhu' _publ_contact_author_name 'Prof Mitsuo Kira' _publ_contact_author_address ; Department of Chemistry, Graduate School of Science Tohoku University Aoba-ku Sendai 980-8578 JAPAN ; _publ_contact_author_email ' mkira@si.chem.tohoku.ac.jp ' _publ_section_title ; Hexakis(trialkylsilyl)cyclotrisilanes and Photochemical Generation of Bis(trialkylsilyl)silylenes ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. Single Crystal Structure Analysis Software. Version 1.11. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; data_Hexasilylcyclotrisilane_1a _database_code_CSD 170529 #------------------------------------------------------------------------------ _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H100 Si9' _chemical_formula_weight 882.05 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C121' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 18.223(2) _cell_length_b 15.8148(18) _cell_length_c 11.7534(4) _cell_angle_alpha 90.00 _cell_angle_beta 123.9560(10) _cell_angle_gamma 90.00 _cell_volume 2809.7(5) _cell_formula_units_Z 2 _cell_measurement_temperature 150.2 _cell_measurement_reflns_used 5398 _cell_measurement_theta_min 1.9 _cell_measurement_theta_max 31.0 _exptl_crystal_description 'Prism' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.400 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.043 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 980 _exptl_absorpt_coefficient_mu 0.239 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Jacobson, 1998)' _exptl_absorpt_correction_T_min 0.838 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 150.2 _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 13441 _diffrn_reflns_av_R_equivalents 0.0233 _diffrn_reflns_av_sigmaI/netI 0.0339 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 4.07 _diffrn_reflns_theta_max 29.99 _reflns_number_total 6579 _reflns_number_gt 5823 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.6657P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.52(12) _refine_ls_number_reflns 6579 _refine_ls_number_parameters 457 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0448 _refine_ls_R_factor_gt 0.0372 _refine_ls_wR_factor_ref 0.0978 _refine_ls_wR_factor_gt 0.0939 _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_restrained_S_all 1.083 _refine_ls_shift/su_max 0.018 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Si1 Si 0.5000 0.01910(7) 0.5000 0.0199(2) Uani 0.6304(11) 2 d SP . . Si2 Si 0.55980(5) -0.11364(5) 0.62012(8) 0.02115(18) Uani 0.6304(11) 1 d P . . Si3 Si 0.43803(6) 0.11026(6) 0.59310(10) 0.0310(2) Uani 0.6304(11) 1 d P . . Si4 Si 0.52842(6) -0.18208(7) 0.77393(10) 0.0369(3) Uani 0.6304(11) 1 d P . . Si5 Si 0.71512(5) -0.13564(6) 0.71181(9) 0.0281(2) Uani 0.6304(11) 1 d P . . Si6 Si 0.5000 -0.15917(11) 0.5000 0.0177(4) Uani 0.3704(10) 2 d SP . . Si7 Si 0.55972(8) -0.02639(7) 0.62014(13) 0.0182(3) Uani 0.3704(10) 1 d P . . Si8 Si 0.43835(10) -0.25027(10) 0.59302(16) 0.0267(4) Uani 0.3704(10) 1 d P . . Si9 Si 0.52810(10) 0.04138(10) 0.77467(16) 0.0316(4) Uani 0.3704(10) 1 d P . . Si10 Si 0.71485(9) -0.00413(9) 0.71149(15) 0.0261(4) Uani 0.3704(10) 1 d P . . C1 C 0.3459(3) 0.0637(3) 0.6009(4) 0.0470(10) Uani 0.6304(11) 1 d P . . H1 H 0.3349 0.0991 0.6560 0.057 Uiso 0.6304(11) 1 calc PR . . H2 H 0.3626 0.0082 0.6407 0.057 Uiso 0.6304(11) 1 calc PR . . H3 H 0.2933 0.0598 0.5098 0.057 Uiso 0.6304(11) 1 calc PR . . C2 C 0.3879(3) 0.2089(3) 0.4876(5) 0.0488(10) Uani 0.6304(11) 1 d P . . H4 H 0.3602 0.2412 0.5230 0.056 Uiso 0.6304(11) 1 calc PR . . H5 H 0.3444 0.1937 0.3940 0.056 Uiso 0.6304(11) 1 calc PR . . H6 H 0.4334 0.2423 0.4919 0.056 Uiso 0.6304(11) 1 calc PR . . C3 C 0.5263(3) 0.1430(4) 0.7796(5) 0.0410(8) Uani 0.6304(11) 1 d P . . C4 C 0.4912(3) 0.2195(3) 0.8172(4) 0.0416(10) Uani 0.6304(11) 1 d P . . H7 H 0.5339 0.2354 0.9108 0.074 Uiso 0.6304(11) 1 calc PR . . H8 H 0.4366 0.2046 0.8063 0.074 Uiso 0.6304(11) 1 calc PR . . H9 H 0.4814 0.2662 0.7580 0.074 Uiso 0.6304(11) 1 calc PR . . C5 C 0.6122(3) 0.1765(3) 0.7987(5) 0.0560(12) Uani 0.6304(11) 1 d P . . H10 H 0.6549 0.1886 0.8940 0.068 Uiso 0.6304(11) 1 calc PR . . H11 H 0.5995 0.2272 0.7459 0.068 Uiso 0.6304(11) 1 calc PR . . H12 H 0.6356 0.1346 0.7683 0.068 Uiso 0.6304(11) 1 calc PR . . C6 C 0.5487(3) 0.0702(3) 0.8763(4) 0.0557(12) Uani 0.6304(11) 1 d P . . H13 H 0.4968 0.0533 0.8724 0.068 Uiso 0.6304(11) 1 calc PR . . H14 H 0.5938 0.0873 0.9680 0.068 Uiso 0.6304(11) 1 calc PR . . H15 H 0.5699 0.0235 0.8500 0.068 Uiso 0.6304(11) 1 calc PR . . C7 C 0.4363(2) -0.1361(4) 0.7825(4) 0.0548(12) Uani 0.6304(11) 1 d P . . H16 H 0.4563 -0.0850 0.8354 0.061 Uiso 0.6304(11) 1 calc PR . . H17 H 0.4191 -0.1761 0.8250 0.061 Uiso 0.6304(11) 1 calc PR . . H18 H 0.3865 -0.1239 0.6913 0.061 Uiso 0.6304(11) 1 calc PR . . C8 C 0.6261(3) -0.1776(3) 0.9569(4) 0.0529(11) Uani 0.6304(11) 1 d P . . H19 H 0.6100 -0.2006 1.0156 0.071 Uiso 0.6304(11) 1 calc PR . . H20 H 0.6445 -0.1198 0.9820 0.071 Uiso 0.6304(11) 1 calc PR . . H21 H 0.6739 -0.2099 0.9666 0.071 Uiso 0.6304(11) 1 calc PR . . C9 C 0.5015(3) -0.3003(3) 0.7265(6) 0.0528(14) Uani 0.6304(11) 1 d P . . C10 C 0.4939(5) -0.3395(4) 0.8447(8) 0.0617(13) Uani 0.6304(11) 1 d P . . H22 H 0.4475 -0.3113 0.8455 0.080 Uiso 0.6304(11) 1 calc PR . . H23 H 0.5490 -0.3320 0.9318 0.080 Uiso 0.6304(11) 1 calc PR . . H24 H 0.4806 -0.3987 0.8278 0.080 Uiso 0.6304(11) 1 calc PR . . C11 C 0.4071(3) -0.3100(3) 0.5947(5) 0.0604(13) Uani 0.6304(11) 1 d P . . H25 H 0.3644 -0.2906 0.6123 0.066 Uiso 0.6304(11) 1 calc PR . . H26 H 0.3962 -0.3684 0.5679 0.066 Uiso 0.6304(11) 1 calc PR . . H27 H 0.4023 -0.2769 0.5223 0.066 Uiso 0.6304(11) 1 calc PR . . C12 C 0.5662(3) -0.3431(4) 0.7123(8) 0.0810(19) Uani 0.6304(11) 1 d P . . H28 H 0.5468 -0.3999 0.6811 0.092 Uiso 0.6304(11) 1 calc PR . . H29 H 0.6221 -0.3443 0.7994 0.092 Uiso 0.6304(11) 1 calc PR . . H30 H 0.5725 -0.3134 0.6469 0.092 Uiso 0.6304(11) 1 calc PR . . C13 C 0.7464(2) -0.1354(3) 0.5851(4) 0.0416(8) Uani 0.6304(11) 1 d P . . H31 H 0.8095 -0.1393 0.6328 0.049 Uiso 0.6304(11) 1 calc PR . . H32 H 0.7262 -0.0840 0.5328 0.049 Uiso 0.6304(11) 1 calc PR . . H33 H 0.7194 -0.1829 0.5244 0.049 Uiso 0.6304(11) 1 calc PR . . C14 C 0.7566(2) -0.2422(3) 0.7981(4) 0.0480(10) Uani 0.6304(11) 1 d P . . H34 H 0.7485 -0.2467 0.8719 0.062 Uiso 0.6304(11) 1 calc PR . . H35 H 0.8183 -0.2476 0.8337 0.062 Uiso 0.6304(11) 1 calc PR . . H36 H 0.7240 -0.2863 0.7325 0.062 Uiso 0.6304(11) 1 calc PR . . C15 C 0.7878(3) -0.0492(4) 0.8424(6) 0.0337(9) Uani 0.6304(11) 1 d P . . C16 C 0.7765(2) 0.0346(3) 0.7689(4) 0.0415(9) Uani 0.6304(11) 1 d P . . H37 H 0.8123 0.0772 0.8353 0.050 Uiso 0.6304(11) 1 calc PR . . H38 H 0.7155 0.0515 0.7186 0.050 Uiso 0.6304(11) 1 calc PR . . H39 H 0.7944 0.0275 0.7067 0.050 Uiso 0.6304(11) 1 calc PR . . C17 C 0.7664(3) -0.0344(3) 0.9496(4) 0.0476(10) Uani 0.6304(11) 1 d P . . H40 H 0.8080 0.0051 1.0172 0.054 Uiso 0.6304(11) 1 calc PR . . H41 H 0.7701 -0.0870 0.9933 0.054 Uiso 0.6304(11) 1 calc PR . . H42 H 0.7076 -0.0119 0.9056 0.054 Uiso 0.6304(11) 1 calc PR . . C18 C 0.8847(7) -0.0635(6) 0.9140(11) 0.0506(16) Uani 0.6304(11) 1 d P . . H43 H 0.9007 -0.1156 0.9643 0.075 Uiso 0.6304(11) 1 calc PR . . H44 H 0.9163 -0.0176 0.9762 0.075 Uiso 0.6304(11) 1 calc PR . . H45 H 0.8997 -0.0664 0.8477 0.075 Uiso 0.6304(11) 1 calc PR . . C19 C 0.3468(4) -0.2051(4) 0.6028(7) 0.0403(14) Uani 0.3704(10) 1 d P . . H46 H 0.3056 -0.1757 0.5191 0.059 Uiso 0.3704(10) 1 calc PR . . H47 H 0.3711 -0.1665 0.6785 0.059 Uiso 0.3704(10) 1 calc PR . . H48 H 0.3167 -0.2501 0.6158 0.059 Uiso 0.3704(10) 1 calc PR . . C20 C 0.3880(4) -0.3496(4) 0.4881(7) 0.0389(14) Uani 0.3704(10) 1 d P . . H49 H 0.3407 -0.3348 0.3965 0.062 Uiso 0.3704(10) 1 calc PR . . H50 H 0.3654 -0.3841 0.5291 0.062 Uiso 0.3704(10) 1 calc PR . . H51 H 0.4324 -0.3805 0.4855 0.062 Uiso 0.3704(10) 1 calc PR . . C21 C 0.5234(6) -0.2839(6) 0.7755(8) 0.0410(8) Uani 0.3704(10) 1 d P . . C22 C 0.5505(4) -0.2128(4) 0.8797(6) 0.0447(16) Uani 0.3704(10) 1 d P . . H52 H 0.5976 -0.2320 0.9688 0.059 Uiso 0.3704(10) 1 calc PR . . H53 H 0.5007 -0.1966 0.8823 0.059 Uiso 0.3704(10) 1 calc PR . . H54 H 0.5704 -0.1650 0.8534 0.059 Uiso 0.3704(10) 1 calc PR . . C23 C 0.4958(8) -0.3652(5) 0.8157(10) 0.041(2) Uani 0.3704(10) 1 d P . . H55 H 0.4358 -0.3597 0.7893 0.049 Uiso 0.3704(10) 1 calc PR . . H56 H 0.5340 -0.3733 0.9131 0.049 Uiso 0.3704(10) 1 calc PR . . H57 H 0.5005 -0.4128 0.7695 0.049 Uiso 0.3704(10) 1 calc PR . . C24 C 0.6122(5) -0.3168(6) 0.7969(8) 0.0498(19) Uani 0.3704(10) 1 d P . . H58 H 0.6518 -0.3353 0.8900 0.063 Uiso 0.3704(10) 1 calc PR . . H59 H 0.6393 -0.2719 0.7779 0.063 Uiso 0.3704(10) 1 calc PR . . H60 H 0.5994 -0.3633 0.7359 0.063 Uiso 0.3704(10) 1 calc PR . . C25 C 0.4355(4) -0.0056(5) 0.7803(7) 0.0462(17) Uani 0.3704(10) 1 d P . . H61 H 0.4413 0.0115 0.8633 0.076 Uiso 0.3704(10) 1 calc PR . . H62 H 0.4381 -0.0662 0.7778 0.076 Uiso 0.3704(10) 1 calc PR . . H63 H 0.3799 0.0138 0.7027 0.076 Uiso 0.3704(10) 1 calc PR . . C26 C 0.6262(4) 0.0359(5) 0.9598(6) 0.0503(19) Uani 0.3704(10) 1 d P . . H64 H 0.6378 -0.0221 0.9891 0.060 Uiso 0.3704(10) 1 calc PR . . H65 H 0.6132 0.0672 1.0165 0.060 Uiso 0.3704(10) 1 calc PR . . H66 H 0.6772 0.0597 0.9675 0.060 Uiso 0.3704(10) 1 calc PR . . C27 C 0.5004(6) 0.1594(6) 0.7294(8) 0.0402(19) Uani 0.3704(10) 1 d P . . C28 C 0.5685(6) 0.2054(6) 0.7142(13) 0.082(3) Uani 0.3704(10) 1 d P . . H67 H 0.6260 0.2005 0.7980 0.094 Uiso 0.3704(10) 1 calc PR . . H68 H 0.5528 0.2640 0.6946 0.094 Uiso 0.3704(10) 1 calc PR . . H69 H 0.5694 0.1805 0.6405 0.094 Uiso 0.3704(10) 1 calc PR . . C29 C 0.4088(5) 0.1690(5) 0.5921(9) 0.066(3) Uani 0.3704(10) 1 d P . . H70 H 0.3909 0.2272 0.5789 0.123 Uiso 0.3704(10) 1 calc PR . . H71 H 0.3661 0.1350 0.5946 0.123 Uiso 0.3704(10) 1 calc PR . . H72 H 0.4128 0.1507 0.5178 0.123 Uiso 0.3704(10) 1 calc PR . . C30 C 0.4919(7) 0.1932(6) 0.8507(11) 0.0617(13) Uani 0.3704(10) 1 d P . . H73 H 0.5382 0.1690 0.9362 0.183 Uiso 0.3704(10) 1 calc PR . . H74 H 0.4355 0.1772 0.8322 0.183 Uiso 0.3704(10) 1 calc PR . . H75 H 0.4971 0.2537 0.8559 0.183 Uiso 0.3704(10) 1 calc PR . . C31 C 0.7567(4) 0.1003(4) 0.8019(6) 0.0387(14) Uani 0.3704(10) 1 d P . . H76 H 0.8184 0.1059 0.8372 0.049 Uiso 0.3704(10) 1 calc PR . . H77 H 0.7490 0.1029 0.8763 0.049 Uiso 0.3704(10) 1 calc PR . . H78 H 0.7242 0.1453 0.7385 0.049 Uiso 0.3704(10) 1 calc PR . . C32 C 0.7446(4) -0.0030(5) 0.5821(6) 0.0419(14) Uani 0.3704(10) 1 d P . . H79 H 0.7029 -0.0367 0.5044 0.062 Uiso 0.3704(10) 1 calc PR . . H80 H 0.8030 -0.0257 0.6229 0.062 Uiso 0.3704(10) 1 calc PR . . H81 H 0.7430 0.0541 0.5530 0.062 Uiso 0.3704(10) 1 calc PR . . C33 C 0.7870(6) -0.0903(6) 0.8407(11) 0.0345(18) Uani 0.3704(10) 1 d P . . C34 C 0.7676(5) -0.1045(6) 0.9509(7) 0.0506(17) Uani 0.3704(10) 1 d P . . H82 H 0.7857 -0.0556 1.0090 0.063 Uiso 0.3704(10) 1 calc PR . . H83 H 0.7998 -0.1531 1.0051 0.063 Uiso 0.3704(10) 1 calc PR . . H84 H 0.7054 -0.1137 0.9075 0.063 Uiso 0.3704(10) 1 calc PR . . C35 C 0.7753(4) -0.1747(4) 0.7699(6) 0.0406(15) Uani 0.3704(10) 1 d P . . H85 H 0.7136 -0.1887 0.7135 0.050 Uiso 0.3704(10) 1 calc PR . . H86 H 0.8067 -0.2179 0.8378 0.050 Uiso 0.3704(10) 1 calc PR . . H87 H 0.7983 -0.1705 0.7138 0.050 Uiso 0.3704(10) 1 calc PR . . C36 C 0.8878(13) -0.0841(12) 0.925(2) 0.0506(16) Uani 0.3704(10) 1 d P . . H88 H 0.9115 -0.1018 1.0173 0.075 Uiso 0.3704(10) 1 calc PR . . H89 H 0.9048 -0.0267 0.9249 0.075 Uiso 0.3704(10) 1 calc PR . . H90 H 0.9103 -0.1200 0.8852 0.075 Uiso 0.3704(10) 1 calc PR . . C37 C 0.45988(11) 0.4302(2) 0.36066(16) 0.0459(4) Uani 1 1 d . . . C38 C 0.44867(11) 0.4295(2) 0.55161(18) 0.0481(4) Uani 1 1 d . . . H91 H 0.4328 0.4313 0.2587 0.037 Uiso 1 1 d . . . C39 C 0.40679(11) 0.4297(2) 0.41058(17) 0.0452(3) Uani 1 1 d . . . H92 H 0.4123 0.4366 0.5888 0.037 Uiso 1 1 d . . . C40 C 0.30713(13) 0.4306(3) 0.3155(2) 0.0722(6) Uani 1 1 d . . . H93 H 0.2826 0.4552 0.3619 0.092 Uiso 1 1 calc R . . H94 H 0.2858 0.3738 0.2887 0.092 Uiso 1 1 calc R . . H95 H 0.2897 0.4634 0.2354 0.092 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 0.0191(5) 0.0184(6) 0.0221(6) 0.000 0.0115(5) 0.000 Si2 0.0166(3) 0.0237(5) 0.0204(4) 0.0021(3) 0.0086(3) 0.0001(3) Si3 0.0278(4) 0.0299(5) 0.0359(5) -0.0097(4) 0.0182(4) 0.0014(4) Si4 0.0273(5) 0.0489(6) 0.0309(5) 0.0184(4) 0.0141(4) -0.0002(4) Si5 0.0156(3) 0.0315(5) 0.0309(5) 0.0021(4) 0.0091(3) 0.0023(3) Si6 0.0171(8) 0.0187(10) 0.0185(9) 0.000 0.0107(7) 0.000 Si7 0.0142(6) 0.0187(8) 0.0184(7) -0.0034(5) 0.0071(5) -0.0004(5) Si8 0.0245(7) 0.0268(8) 0.0303(8) 0.0052(6) 0.0163(6) -0.0016(6) Si9 0.0262(7) 0.0368(10) 0.0266(8) -0.0101(7) 0.0115(7) 0.0032(6) Si10 0.0165(6) 0.0290(9) 0.0259(7) -0.0015(6) 0.0076(6) -0.0021(5) C1 0.0361(18) 0.065(3) 0.048(2) -0.0097(19) 0.0280(18) -0.0038(17) C2 0.048(2) 0.029(2) 0.064(3) -0.004(2) 0.028(2) 0.0093(17) C3 0.0451(17) 0.045(2) 0.0338(16) -0.020(2) 0.0229(14) -0.002(2) C4 0.056(2) 0.030(2) 0.043(2) -0.0214(18) 0.031(2) -0.0026(19) C5 0.043(2) 0.066(4) 0.056(3) -0.030(2) 0.026(2) -0.014(2) C6 0.048(2) 0.079(3) 0.034(2) -0.014(2) 0.0194(18) -0.002(2) C7 0.0371(19) 0.081(4) 0.050(2) 0.018(2) 0.0263(19) -0.001(2) C8 0.041(2) 0.078(3) 0.035(2) 0.020(2) 0.0186(18) 0.000(2) C9 0.051(3) 0.036(3) 0.069(3) 0.032(2) 0.032(3) 0.0000(18) C10 0.072(2) 0.043(2) 0.077(3) 0.027(3) 0.047(2) -0.002(3) C11 0.044(2) 0.038(2) 0.075(3) 0.018(2) 0.019(2) -0.0071(18) C12 0.054(3) 0.039(3) 0.141(6) 0.014(3) 0.049(4) 0.000(2) C13 0.0341(16) 0.048(2) 0.049(2) -0.0097(18) 0.0268(16) -0.0024(16) C14 0.0278(17) 0.045(2) 0.061(3) 0.017(2) 0.0183(18) 0.0099(16) C15 0.0159(16) 0.044(2) 0.028(2) -0.005(3) 0.0039(14) -0.004(2) C16 0.0311(18) 0.042(2) 0.043(2) -0.0062(17) 0.0156(16) -0.0123(15) C17 0.042(2) 0.065(3) 0.0303(19) -0.011(2) 0.0173(17) -0.012(2) C18 0.0180(9) 0.041(5) 0.0626(19) 0.007(3) 0.0037(12) 0.000(3) C19 0.032(3) 0.046(4) 0.045(4) 0.007(3) 0.023(3) 0.005(2) C20 0.038(3) 0.030(3) 0.046(4) -0.001(3) 0.021(3) -0.013(3) C21 0.0451(17) 0.045(2) 0.0338(16) -0.020(2) 0.0229(14) -0.002(2) C22 0.050(4) 0.047(4) 0.032(3) 0.009(3) 0.020(3) -0.004(3) C23 0.058(4) 0.031(4) 0.039(4) 0.012(3) 0.030(3) 0.005(3) C24 0.042(4) 0.068(6) 0.043(4) 0.023(4) 0.026(3) 0.014(4) C25 0.042(3) 0.060(5) 0.051(4) -0.015(3) 0.035(3) -0.005(3) C26 0.035(3) 0.080(6) 0.020(3) -0.017(3) 0.006(2) 0.006(3) C27 0.046(5) 0.027(4) 0.047(5) -0.001(3) 0.025(4) 0.006(3) C28 0.066(6) 0.029(4) 0.139(10) -0.005(5) 0.050(7) 0.006(4) C29 0.054(4) 0.039(5) 0.070(6) -0.009(4) 0.014(4) 0.022(4) C30 0.072(2) 0.043(2) 0.077(3) 0.027(3) 0.047(2) -0.002(3) C31 0.027(3) 0.031(3) 0.039(3) -0.008(3) 0.007(2) -0.012(2) C32 0.032(3) 0.052(4) 0.044(3) 0.006(3) 0.022(3) 0.000(3) C33 0.021(3) 0.037(4) 0.040(4) 0.000(5) 0.013(3) 0.004(4) C34 0.046(4) 0.059(5) 0.035(3) 0.003(4) 0.016(3) 0.014(4) C35 0.034(3) 0.041(4) 0.037(3) 0.006(3) 0.014(3) 0.013(3) C36 0.0180(9) 0.041(5) 0.0626(19) 0.007(3) 0.0037(12) 0.000(3) C37 0.0524(9) 0.0442(9) 0.0448(8) 0.0064(14) 0.0294(7) 0.0075(14) C38 0.0508(8) 0.0523(10) 0.0542(9) -0.0073(16) 0.0373(8) -0.0071(15) C39 0.0472(8) 0.0388(8) 0.0546(9) -0.0044(14) 0.0315(7) 0.0001(13) C40 0.0454(9) 0.1127(19) 0.0564(11) -0.003(2) 0.0270(9) -0.004(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Si1 Si2 2.4227(12) 2_656 ? Si1 Si2 2.4227(12) . ? Si1 Si3 2.4354(11) 2_656 ? Si1 Si3 2.4354(11) . ? Si2 Si2 2.4183(15) 2_656 ? Si2 Si5 2.4263(11) . ? Si2 Si4 2.4333(12) . ? Si3 C2 1.882(4) . ? Si3 C1 1.881(4) . ? Si3 C3 1.929(5) . ? Si4 C8 1.877(4) . ? Si4 C7 1.882(4) . ? Si4 C9 1.934(5) . ? Si5 C13 1.869(3) . ? Si5 C14 1.893(4) . ? Si5 C15 1.925(5) . ? Si6 Si7 2.423(2) . ? Si6 Si7 2.423(2) 2_656 ? Si6 Si8 2.4301(18) . ? Si6 Si8 2.4301(18) 2_656 ? Si7 Si7 2.418(2) 2_656 ? Si7 Si10 2.4244(18) . ? Si7 Si9 2.4389(19) . ? Si8 C19 1.877(6) . ? Si8 C20 1.889(6) . ? Si8 C21 1.890(9) . ? Si9 C25 1.878(6) . ? Si9 C26 1.895(6) . ? Si9 C27 1.930(9) . ? Si10 C32 1.878(6) . ? Si10 C31 1.879(6) . ? Si10 C33 1.914(10) . ? C1 H1 0.9600 . ? C1 H2 0.9600 . ? C1 H3 0.9600 . ? C2 H4 0.9600 . ? C2 H5 0.9600 . ? C2 H6 0.9600 . ? C3 C5 1.545(7) . ? C3 C6 1.505(7) . ? C3 C4 1.544(6) . ? C4 H7 0.9600 . ? C4 H8 0.9600 . ? C4 H9 0.9600 . ? C5 H10 0.9600 . ? C5 H11 0.9600 . ? C5 H12 0.9600 . ? C6 H13 0.9600 . ? C6 H14 0.9600 . ? C6 H15 0.9600 . ? C7 H16 0.9600 . ? C7 H17 0.9600 . ? C7 H18 0.9600 . ? C8 H19 0.9600 . ? C8 H20 0.9600 . ? C8 H21 0.9600 . ? C9 C12 1.447(8) . ? C9 C11 1.551(6) . ? C9 C10 1.596(8) . ? C10 H22 0.9600 . ? C10 H23 0.9600 . ? C10 H24 0.9600 . ? C11 H25 0.9600 . ? C11 H26 0.9600 . ? C11 H27 0.9600 . ? C12 H28 0.9600 . ? C12 H29 0.9600 . ? C12 H30 0.9600 . ? C13 H31 0.9600 . ? C13 H32 0.9600 . ? C13 H33 0.9600 . ? C14 H34 0.9600 . ? C14 H35 0.9600 . ? C14 H36 0.9600 . ? C15 C17 1.531(7) . ? C15 C18 1.490(11) . ? C15 C16 1.531(7) . ? C16 H37 0.9600 . ? C16 H38 0.9600 . ? C16 H39 0.9600 . ? C17 H40 0.9600 . ? C17 H41 0.9600 . ? C17 H42 0.9600 . ? C18 H43 0.9600 . ? C18 H44 0.9600 . ? C18 H45 0.9600 . ? C19 H46 0.9600 . ? C19 H47 0.9600 . ? C19 H48 0.9600 . ? C20 H49 0.9600 . ? C20 H50 0.9600 . ? C20 H51 0.9600 . ? C21 C23 1.546(13) . ? C21 C24 1.581(11) . ? C21 C22 1.528(9) . ? C22 H52 0.9600 . ? C22 H53 0.9600 . ? C22 H54 0.9600 . ? C23 H55 0.9600 . ? C23 H56 0.9600 . ? C23 H57 0.9600 . ? C24 H58 0.9600 . ? C24 H59 0.9600 . ? C24 H60 0.9600 . ? C25 H61 0.9600 . ? C25 H62 0.9600 . ? C25 H63 0.9600 . ? C26 H64 0.9600 . ? C26 H65 0.9600 . ? C26 H66 0.9600 . ? C27 C29 1.550(11) . ? C27 C28 1.533(14) . ? C27 C30 1.608(14) . ? C28 H67 0.9600 . ? C28 H68 0.9600 . ? C28 H69 0.9600 . ? C29 H70 0.9600 . ? C29 H71 0.9600 . ? C29 H72 0.9600 . ? C30 H73 0.9600 . ? C30 H74 0.9600 . ? C30 H75 0.9600 . ? C31 H76 0.9600 . ? C31 H77 0.9600 . ? C31 H78 0.9600 . ? C32 H79 0.9600 . ? C32 H80 0.9600 . ? C32 H81 0.9600 . ? C33 C36 1.53(2) . ? C33 C35 1.523(12) . ? C33 C34 1.537(13) . ? C34 H82 0.9600 . ? C34 H83 0.9600 . ? C34 H84 0.9600 . ? C35 H85 0.9600 . ? C35 H86 0.9600 . ? C35 H87 0.9600 . ? C36 H88 0.9600 . ? C36 H89 0.9600 . ? C36 H90 0.9600 . ? C37 C39 1.384(2) . ? C37 C38 1.386(2) 2_656 ? C37 H91 1.0095(16) . ? C38 C39 1.384(2) . ? C38 C37 1.386(2) 2_656 ? C38 H92 0.9830(15) . ? C39 C40 1.510(2) . ? C40 H93 0.9600 . ? C40 H94 0.9600 . ? C40 H95 0.9600 . ? 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 Si2 Si1 Si2 59.88(5) 2_656 . ? Si2 Si1 Si3 114.93(3) 2_656 2_656 ? Si2 Si1 Si3 127.17(3) . 2_656 ? Si2 Si1 Si3 127.17(3) 2_656 . ? Si2 Si1 Si3 114.93(3) . . ? Si3 Si1 Si3 107.41(7) 2_656 . ? Si2 Si2 Si1 60.06(2) 2_656 . ? Si2 Si2 Si5 125.84(5) 2_656 . ? Si1 Si2 Si5 114.61(4) . . ? Si2 Si2 Si4 115.78(5) 2_656 . ? Si1 Si2 Si4 127.05(4) . . ? Si5 Si2 Si4 107.83(4) . . ? C2 Si3 C1 103.8(2) . . ? C2 Si3 C3 108.4(2) . . ? C1 Si3 C3 104.5(2) . . ? C2 Si3 Si1 111.78(15) . . ? C1 Si3 Si1 116.11(14) . . ? C3 Si3 Si1 111.57(15) . . ? C8 Si4 C7 103.2(2) . . ? C8 Si4 C9 107.0(2) . . ? C7 Si4 C9 107.4(2) . . ? C8 Si4 Si2 111.59(13) . . ? C7 Si4 Si2 117.02(15) . . ? C9 Si4 Si2 110.05(16) . . ? C13 Si5 C14 102.77(19) . . ? C13 Si5 C15 104.7(2) . . ? C14 Si5 C15 108.3(2) . . ? C13 Si5 Si2 116.43(12) . . ? C14 Si5 Si2 112.51(12) . . ? C15 Si5 Si2 111.37(17) . . ? Si7 Si6 Si7 59.86(7) . 2_656 ? Si7 Si6 Si8 114.94(5) . . ? Si7 Si6 Si8 127.30(5) 2_656 . ? Si7 Si6 Si8 127.30(5) . 2_656 ? Si7 Si6 Si8 114.94(5) 2_656 2_656 ? Si8 Si6 Si8 107.28(11) . 2_656 ? Si7 Si7 Si6 60.07(4) 2_656 . ? Si7 Si7 Si10 125.70(9) 2_656 . ? Si6 Si7 Si10 114.64(6) . . ? Si7 Si7 Si9 115.90(8) 2_656 . ? Si6 Si7 Si9 126.78(7) . . ? Si10 Si7 Si9 107.96(7) . . ? C19 Si8 C20 103.4(3) . . ? C19 Si8 C21 103.4(3) . . ? C20 Si8 C21 107.3(3) . . ? C19 Si8 Si6 116.9(2) . . ? C20 Si8 Si6 112.2(2) . . ? C21 Si8 Si6 112.7(3) . . ? C25 Si9 C26 103.4(3) . . ? C25 Si9 C27 106.9(4) . . ? C26 Si9 C27 107.1(4) . . ? C25 Si9 Si7 116.3(2) . . ? C26 Si9 Si7 111.8(2) . . ? C27 Si9 Si7 110.7(3) . . ? C32 Si10 C31 103.9(3) . . ? C32 Si10 C33 105.6(4) . . ? C31 Si10 C33 107.1(4) . . ? C32 Si10 Si7 115.80(19) . . ? C31 Si10 Si7 112.5(2) . . ? C33 Si10 Si7 111.3(3) . . ? Si3 C1 H1 109.5 . . ? Si3 C1 H2 109.5 . . ? H1 C1 H2 109.5 . . ? Si3 C1 H3 109.5 . . ? H1 C1 H3 109.5 . . ? H2 C1 H3 109.5 . . ? Si3 C2 H4 109.5 . . ? Si3 C2 H5 109.5 . . ? H4 C2 H5 109.5 . . ? Si3 C2 H6 109.5 . . ? H4 C2 H6 109.5 . . ? H5 C2 H6 109.5 . . ? C5 C3 C6 109.1(4) . . ? C5 C3 C4 103.7(4) . . ? C6 C3 C4 111.4(4) . . ? C5 C3 Si3 113.1(3) . . ? C6 C3 Si3 110.8(4) . . ? C4 C3 Si3 108.7(3) . . ? C3 C4 H7 109.5 . . ? C3 C4 H8 109.5 . . ? H7 C4 H8 109.5 . . ? C3 C4 H9 109.5 . . ? H7 C4 H9 109.5 . . ? H8 C4 H9 109.5 . . ? C3 C5 H10 109.5 . . ? C3 C5 H11 109.5 . . ? H10 C5 H11 109.5 . . ? C3 C5 H12 109.5 . . ? H10 C5 H12 109.5 . . ? H11 C5 H12 109.5 . . ? C3 C6 H13 109.5 . . ? C3 C6 H14 109.5 . . ? H13 C6 H14 109.5 . . ? C3 C6 H15 109.5 . . ? H13 C6 H15 109.5 . . ? H14 C6 H15 109.5 . . ? Si4 C7 H16 109.5 . . ? Si4 C7 H17 109.5 . . ? H16 C7 H17 109.5 . . ? Si4 C7 H18 109.5 . . ? H16 C7 H18 109.5 . . ? H17 C7 H18 109.5 . . ? Si4 C8 H19 109.5 . . ? Si4 C8 H20 109.5 . . ? H19 C8 H20 109.5 . . ? Si4 C8 H21 109.5 . . ? H19 C8 H21 109.5 . . ? H20 C8 H21 109.5 . . ? C12 C9 C11 111.0(5) . . ? C12 C9 C10 113.0(5) . . ? C11 C9 C10 104.1(4) . . ? C12 C9 Si4 113.2(3) . . ? C11 C9 Si4 110.1(3) . . ? C10 C9 Si4 104.8(4) . . ? C9 C10 H22 109.5 . . ? C9 C10 H23 109.5 . . ? H22 C10 H23 109.5 . . ? C9 C10 H24 109.5 . . ? H22 C10 H24 109.5 . . ? H23 C10 H24 109.5 . . ? C9 C11 H25 109.5 . . ? C9 C11 H26 109.5 . . ? H25 C11 H26 109.5 . . ? C9 C11 H27 109.5 . . ? H25 C11 H27 109.5 . . ? H26 C11 H27 109.5 . . ? C9 C12 H28 109.5 . . ? C9 C12 H29 109.5 . . ? H28 C12 H29 109.5 . . ? C9 C12 H30 109.5 . . ? H28 C12 H30 109.5 . . ? H29 C12 H30 109.5 . . ? Si5 C13 H31 109.5 . . ? Si5 C13 H32 109.5 . . ? H31 C13 H32 109.5 . . ? Si5 C13 H33 109.5 . . ? H31 C13 H33 109.5 . . ? H32 C13 H33 109.5 . . ? Si5 C14 H34 109.5 . . ? Si5 C14 H35 109.5 . . ? H34 C14 H35 109.5 . . ? Si5 C14 H36 109.5 . . ? H34 C14 H36 109.5 . . ? H35 C14 H36 109.5 . . ? C17 C15 C18 109.0(6) . . ? C17 C15 C16 108.4(4) . . ? C18 C15 C16 101.1(5) . . ? C17 C15 Si5 112.8(3) . . ? C18 C15 Si5 114.4(5) . . ? C16 C15 Si5 110.4(3) . . ? C15 C16 H37 109.5 . . ? C15 C16 H38 109.5 . . ? H37 C16 H38 109.5 . . ? C15 C16 H39 109.5 . . ? H37 C16 H39 109.5 . . ? H38 C16 H39 109.5 . . ? C15 C17 H40 109.5 . . ? C15 C17 H41 109.5 . . ? H40 C17 H41 109.5 . . ? C15 C17 H42 109.5 . . ? H40 C17 H42 109.5 . . ? H41 C17 H42 109.5 . . ? C15 C18 H43 109.5 . . ? C15 C18 H44 109.5 . . ? H43 C18 H44 109.5 . . ? C15 C18 H45 109.5 . . ? H43 C18 H45 109.5 . . ? H44 C18 H45 109.5 . . ? Si8 C19 H46 109.5 . . ? Si8 C19 H47 109.5 . . ? H46 C19 H47 109.5 . . ? Si8 C19 H48 109.5 . . ? H46 C19 H48 109.5 . . ? H47 C19 H48 109.5 . . ? Si8 C20 H49 109.5 . . ? Si8 C20 H50 109.5 . . ? H49 C20 H50 109.5 . . ? Si8 C20 H51 109.5 . . ? H49 C20 H51 109.5 . . ? H50 C20 H51 109.5 . . ? C23 C21 C24 99.0(7) . . ? C23 C21 C22 112.5(6) . . ? C24 C21 C22 105.7(7) . . ? C23 C21 Si8 112.3(6) . . ? C24 C21 Si8 113.0(5) . . ? C22 C21 Si8 113.3(6) . . ? C21 C22 H52 109.5 . . ? C21 C22 H53 109.5 . . ? H52 C22 H53 109.5 . . ? C21 C22 H54 109.5 . . ? H52 C22 H54 109.5 . . ? H53 C22 H54 109.5 . . ? C21 C23 H55 109.5 . . ? C21 C23 H56 109.5 . . ? H55 C23 H56 109.5 . . ? C21 C23 H57 109.5 . . ? H55 C23 H57 109.5 . . ? H56 C23 H57 109.5 . . ? C21 C24 H58 109.5 . . ? C21 C24 H59 109.5 . . ? H58 C24 H59 109.5 . . ? C21 C24 H60 109.5 . . ? H58 C24 H60 109.5 . . ? H59 C24 H60 109.5 . . ? Si9 C25 H61 109.5 . . ? Si9 C25 H62 109.5 . . ? H61 C25 H62 109.5 . . ? Si9 C25 H63 109.5 . . ? H61 C25 H63 109.5 . . ? H62 C25 H63 109.5 . . ? Si9 C26 H64 109.5 . . ? Si9 C26 H65 109.5 . . ? H64 C26 H65 109.5 . . ? Si9 C26 H66 109.5 . . ? H64 C26 H66 109.5 . . ? H65 C26 H66 109.5 . . ? C29 C27 C28 107.6(8) . . ? C29 C27 C30 108.1(7) . . ? C28 C27 C30 115.5(8) . . ? C29 C27 Si9 110.2(6) . . ? C28 C27 Si9 112.8(6) . . ? C30 C27 Si9 102.5(5) . . ? C27 C28 H67 109.5 . . ? C27 C28 H68 109.5 . . ? H67 C28 H68 109.5 . . ? C27 C28 H69 109.5 . . ? H67 C28 H69 109.5 . . ? H68 C28 H69 109.5 . . ? C27 C29 H70 109.5 . . ? C27 C29 H71 109.5 . . ? H70 C29 H71 109.5 . . ? C27 C29 H72 109.5 . . ? H70 C29 H72 109.5 . . ? H71 C29 H72 109.5 . . ? C27 C30 H73 109.5 . . ? C27 C30 H74 109.5 . . ? H73 C30 H74 109.5 . . ? C27 C30 H75 109.5 . . ? H73 C30 H75 109.5 . . ? H74 C30 H75 109.5 . . ? Si10 C31 H76 109.5 . . ? Si10 C31 H77 109.5 . . ? H76 C31 H77 109.5 . . ? Si10 C31 H78 109.5 . . ? H76 C31 H78 109.5 . . ? H77 C31 H78 109.5 . . ? Si10 C32 H79 109.5 . . ? Si10 C32 H80 109.5 . . ? H79 C32 H80 109.5 . . ? Si10 C32 H81 109.5 . . ? H79 C32 H81 109.5 . . ? H80 C32 H81 109.5 . . ? C36 C33 C35 99.3(10) . . ? C36 C33 C34 102.9(11) . . ? C35 C33 C34 107.7(7) . . ? C36 C33 Si10 120.9(9) . . ? C35 C33 Si10 111.5(6) . . ? C34 C33 Si10 113.1(6) . . ? C33 C34 H82 109.5 . . ? C33 C34 H83 109.5 . . ? H82 C34 H83 109.5 . . ? C33 C34 H84 109.5 . . ? H82 C34 H84 109.5 . . ? H83 C34 H84 109.5 . . ? C33 C35 H85 109.5 . . ? C33 C35 H86 109.5 . . ? H85 C35 H86 109.5 . . ? C33 C35 H87 109.5 . . ? H85 C35 H87 109.5 . . ? H86 C35 H87 109.5 . . ? C33 C36 H88 109.5 . . ? C33 C36 H89 109.5 . . ? H88 C36 H89 109.5 . . ? C33 C36 H90 109.5 . . ? H88 C36 H90 109.5 . . ? H89 C36 H90 109.5 . . ? C39 C37 C38 121.29(15) . 2_656 ? C39 C37 H91 120.60(16) . . ? C38 C37 H91 118.10(15) 2_656 . ? C39 C38 C37 121.36(14) . 2_656 ? C39 C38 H92 118.32(17) . . ? C37 C38 H92 119.84(16) 2_656 . ? C38 C39 C37 117.34(15) . . ? C38 C39 C40 121.13(15) . . ? C37 C39 C40 121.52(16) . . ? C39 C40 H93 109.5 . . ? C39 C40 H94 109.5 . . ? H93 C40 H94 109.5 . . ? C39 C40 H95 109.5 . . ? H93 C40 H95 109.5 . . ? H94 C40 H95 109.5 . . ? _diffrn_measured_fraction_theta_max 0.954 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.954 _refine_diff_density_max 0.331 _refine_diff_density_min -0.217 _refine_diff_density_rms 0.033 #===END data_hexasilylcyclotrisilane1b _database_code_CSD 170530 _chemical_formula_moiety ? _chemical_formula_sum 'C42 H102 Si9' _chemical_formula_weight 860.05 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 '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_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.3299(5) _cell_length_b 22.7554(10) _cell_length_c 24.2288(13) _cell_angle_alpha 64.743(3) _cell_angle_beta 77.141(2) _cell_angle_gamma 89.051(2) _cell_volume 5485.9(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150.2 _cell_measurement_reflns_used 13903 _cell_measurement_theta_min 1.6 _cell_measurement_theta_max 31.0 _exptl_crystal_description 'Prism' _exptl_crystal_colour 'Colorless' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.041 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1920 _exptl_absorpt_coefficient_mu 0.243 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Jacobson, 1998)' _exptl_absorpt_correction_T_min 0.745 _exptl_absorpt_correction_T_max 0.953 _diffrn_ambient_temperature 150.2 _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.32 _diffrn_reflns_number 31145 _diffrn_reflns_av_R_equivalents 0.0450 _diffrn_reflns_av_sigmaI/netI 0.1174 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 3.50 _diffrn_reflns_theta_max 31.00 _reflns_number_total 31145 _reflns_number_gt 17805 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 31145 _refine_ls_number_parameters 973 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1107 _refine_ls_R_factor_gt 0.0495 _refine_ls_wR_factor_ref 0.1044 _refine_ls_wR_factor_gt 0.0896 _refine_ls_goodness_of_fit_ref 0.927 _refine_ls_restrained_S_all 0.927 _refine_ls_shift/su_max 0.060 _refine_ls_shift/su_mean 0.003 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 -0.29951(5) 0.57584(3) 0.16621(3) 0.01622(12) Uani 1 1 d . . . Si2 Si -0.26948(5) 0.46241(3) 0.21279(3) 0.01625(12) Uani 1 1 d . . . Si3 Si -0.37535(5) 0.51142(3) 0.27688(3) 0.01724(12) Uani 1 1 d . . . Si4 Si -0.46003(5) 0.62131(3) 0.11416(3) 0.01920(13) Uani 1 1 d . . . Si5 Si -0.12029(5) 0.65037(3) 0.12292(3) 0.01984(13) Uani 1 1 d . . . Si6 Si -0.35950(5) 0.40618(3) 0.16640(3) 0.01971(13) Uani 1 1 d . . . Si7 Si -0.08506(5) 0.41620(3) 0.23687(3) 0.01925(13) Uani 1 1 d . . . Si8 Si -0.58080(5) 0.46442(3) 0.32598(3) 0.02002(13) Uani 1 1 d . . . Si9 Si -0.28563(6) 0.53883(3) 0.34472(3) 0.01970(13) Uani 1 1 d . . . Si10 Si 0.16035(5) 0.01684(3) 0.28681(3) 0.01628(12) Uani 1 1 d . . . Si11 Si 0.21236(5) -0.09316(3) 0.33230(3) 0.01574(12) Uani 1 1 d . . . Si12 Si 0.25810(5) -0.03140(3) 0.22055(3) 0.01722(12) Uani 1 1 d . . . Si13 Si -0.05542(5) 0.02430(3) 0.31530(3) 0.01942(13) Uani 1 1 d . . . Si14 Si 0.27286(5) 0.10774(3) 0.28195(3) 0.01906(13) Uani 1 1 d . . . Si15 Si 0.12868(6) -0.03824(3) 0.15719(3) 0.02217(13) Uani 1 1 d . . . Si16 Si 0.36738(5) -0.11485(3) 0.39014(3) 0.01806(12) Uani 1 1 d . . . Si17 Si 0.07483(5) -0.18848(3) 0.37010(3) 0.01958(13) Uani 1 1 d . . . Si18 Si 0.46805(5) -0.00658(3) 0.16345(3) 0.01921(13) Uani 1 1 d . . . C1 C -0.5620(2) 0.56539(11) 0.10385(11) 0.0251(5) Uani 1 1 d . . . H2 H -0.6144 0.5904 0.0779 0.025 Uiso 1 1 calc R . . H1 H -0.6102 0.5356 0.1442 0.025 Uiso 1 1 calc R . . H3 H -0.5139 0.5413 0.0842 0.025 Uiso 1 1 calc R . . C2 C -0.5579(2) 0.65487(11) 0.16633(11) 0.0245(5) Uani 1 1 d . . . H4 H -0.5655 0.6215 0.2095 0.025 Uiso 1 1 calc R . . C3 C -0.5008(2) 0.71601(11) 0.16348(12) 0.0348(6) Uani 1 1 d . . . H6 H -0.4969 0.7515 0.1230 0.035 Uiso 1 1 calc R . . H5 H -0.4202 0.7090 0.1700 0.035 Uiso 1 1 calc R . . H7 H -0.5491 0.7263 0.1956 0.035 Uiso 1 1 calc R . . C4 C -0.6883(2) 0.66468(13) 0.15816(13) 0.0381(6) Uani 1 1 d . . . H10 H -0.7254 0.6249 0.1623 0.038 Uiso 1 1 calc R . . H8 H -0.6869 0.6989 0.1173 0.038 Uiso 1 1 calc R . . H9 H -0.7343 0.6764 0.1898 0.038 Uiso 1 1 calc R . . C5 C -0.3980(2) 0.68586(11) 0.03111(11) 0.0279(5) Uani 1 1 d . . . H11 H -0.3325 0.7130 0.0317 0.028 Uiso 1 1 calc R . . C6 C -0.4941(3) 0.73042(13) 0.00428(13) 0.0435(7) Uani 1 1 d . . . H12 H -0.4586 0.7615 -0.0381 0.043 Uiso 1 1 calc R . . H13 H -0.5231 0.7531 0.0295 0.043 Uiso 1 1 calc R . . H14 H -0.5607 0.7046 0.0047 0.043 Uiso 1 1 calc R . . C7 C -0.3446(3) 0.65461(13) -0.01227(12) 0.0383(6) Uani 1 1 d . . . H17 H -0.3051 0.6880 -0.0528 0.038 Uiso 1 1 calc R . . H16 H -0.4086 0.6307 -0.0164 0.038 Uiso 1 1 calc R . . H15 H -0.2866 0.6254 0.0051 0.038 Uiso 1 1 calc R . . C8 C 0.0116(2) 0.60645(11) 0.15026(11) 0.0291(5) Uani 1 1 d . . . H18 H 0.0860 0.6318 0.1232 0.029 Uiso 1 1 calc R . . H20 H 0.0093 0.5648 0.1492 0.029 Uiso 1 1 calc R . . H19 H 0.0071 0.6002 0.1925 0.029 Uiso 1 1 calc R . . C9 C -0.0726(2) 0.68037(12) 0.03473(11) 0.0311(6) Uani 1 1 d . . . H21 H -0.1398 0.7018 0.0168 0.032 Uiso 1 1 calc R . . C10 C 0.0402(3) 0.72914(15) 0.00418(14) 0.0537(8) Uani 1 1 d . . . H23 H 0.0597 0.7431 -0.0404 0.054 Uiso 1 1 calc R . . H22 H 0.1073 0.7087 0.0208 0.054 Uiso 1 1 calc R . . H24 H 0.0243 0.7662 0.0130 0.054 Uiso 1 1 calc R . . C11 C -0.0471(3) 0.62298(16) 0.01875(14) 0.0508(8) Uani 1 1 d . . . H25 H -0.0302 0.6380 -0.0260 0.051 Uiso 1 1 calc R . . H27 H -0.1169 0.5916 0.0384 0.051 Uiso 1 1 calc R . . H26 H 0.0217 0.6030 0.0338 0.051 Uiso 1 1 calc R . . C12 C -0.1416(2) 0.72225(10) 0.14313(11) 0.0255(5) Uani 1 1 d . . . H28 H -0.2034 0.7070 0.1829 0.026 Uiso 1 1 calc R . . C13 C -0.1893(3) 0.78039(11) 0.09546(13) 0.0389(6) Uani 1 1 d . . . H30 H -0.1264 0.8012 0.0576 0.039 Uiso 1 1 calc R . . H29 H -0.2135 0.8110 0.1126 0.039 Uiso 1 1 calc R . . H31 H -0.2579 0.7656 0.0861 0.039 Uiso 1 1 calc R . . C14 C -0.0275(3) 0.74514(13) 0.15461(13) 0.0403(7) Uani 1 1 d . . . H33 H 0.0361 0.7603 0.1168 0.040 Uiso 1 1 calc R . . H32 H -0.0019 0.7095 0.1876 0.040 Uiso 1 1 calc R . . H34 H -0.0448 0.7800 0.1667 0.040 Uiso 1 1 calc R . . C15 C -0.5288(2) 0.39463(11) 0.18758(12) 0.0265(5) Uani 1 1 d . . . H37 H -0.5552 0.3688 0.1692 0.027 Uiso 1 1 calc R . . H35 H -0.5610 0.4364 0.1720 0.027 Uiso 1 1 calc R . . H36 H -0.5575 0.3728 0.2325 0.027 Uiso 1 1 calc R . . C16 C -0.3103(2) 0.32025(11) 0.18839(12) 0.0270(5) Uani 1 1 d . . . H38 H -0.2244 0.3214 0.1894 0.027 Uiso 1 1 calc R . . C17 C -0.3827(2) 0.27442(11) 0.25362(13) 0.0357(6) Uani 1 1 d . . . H40 H -0.4666 0.2703 0.2531 0.036 Uiso 1 1 calc R . . H39 H -0.3757 0.2916 0.2828 0.036 Uiso 1 1 calc R . . H41 H -0.3516 0.2323 0.2662 0.036 Uiso 1 1 calc R . . C18 C -0.3232(3) 0.29398(12) 0.14152(14) 0.0409(7) Uani 1 1 d . . . H43 H -0.2660 0.3184 0.1022 0.041 Uiso 1 1 calc R . . H42 H -0.4042 0.2981 0.1353 0.041 Uiso 1 1 calc R . . H44 H -0.3074 0.2489 0.1575 0.041 Uiso 1 1 calc R . . C19 C -0.3103(2) 0.46037(11) 0.07908(10) 0.0238(5) Uani 1 1 d . . . H45 H -0.3244 0.5047 0.0742 0.024 Uiso 1 1 calc R . . C20 C -0.1754(2) 0.46249(13) 0.05115(11) 0.0336(6) Uani 1 1 d . . . H47 H -0.1546 0.4958 0.0087 0.034 Uiso 1 1 calc R . . H48 H -0.1571 0.4210 0.0515 0.034 Uiso 1 1 calc R . . H46 H -0.1293 0.4719 0.0756 0.034 Uiso 1 1 calc R . . C21 C -0.3843(2) 0.44776(13) 0.03909(12) 0.0359(6) Uani 1 1 d . . . H49 H -0.4693 0.4482 0.0560 0.036 Uiso 1 1 calc R . . H50 H -0.3693 0.4060 0.0394 0.036 Uiso 1 1 calc R . . H51 H -0.3610 0.4812 -0.0033 0.036 Uiso 1 1 calc R . . C22 C -0.0221(2) 0.44848(12) 0.28429(11) 0.0274(5) Uani 1 1 d . . . H53 H 0.0165 0.4917 0.2576 0.027 Uiso 1 1 calc R . . H52 H 0.0364 0.4205 0.3029 0.027 Uiso 1 1 calc R . . H54 H -0.0868 0.4499 0.3168 0.027 Uiso 1 1 calc R . . C23 C -0.1239(2) 0.32641(11) 0.29229(11) 0.0260(5) Uani 1 1 d . . . H55 H -0.1596 0.3058 0.2709 0.026 Uiso 1 1 calc R . . C24 C -0.0125(2) 0.29057(12) 0.31080(13) 0.0376(6) Uani 1 1 d . . . H57 H 0.0466 0.2955 0.2736 0.038 Uiso 1 1 calc R . . H58 H -0.0370 0.2451 0.3369 0.038 Uiso 1 1 calc R . . H56 H 0.0223 0.3087 0.3334 0.038 Uiso 1 1 calc R . . C25 C -0.2173(2) 0.31695(13) 0.35176(12) 0.0411(7) Uani 1 1 d . . . H60 H -0.2876 0.3389 0.3408 0.041 Uiso 1 1 calc R . . H61 H -0.1829 0.3348 0.3747 0.041 Uiso 1 1 calc R . . H59 H -0.2405 0.2712 0.3773 0.041 Uiso 1 1 calc R . . C26 C 0.0366(2) 0.42818(12) 0.16407(11) 0.0253(5) Uani 1 1 d . . . H62 H 0.0215 0.4682 0.1298 0.026 Uiso 1 1 calc R . . C27 C 0.1647(2) 0.43933(14) 0.17023(13) 0.0365(6) Uani 1 1 d . . . H64 H 0.2223 0.4464 0.1319 0.037 Uiso 1 1 calc R . . H65 H 0.1826 0.4017 0.2043 0.037 Uiso 1 1 calc R . . H63 H 0.1696 0.4769 0.1784 0.037 Uiso 1 1 calc R . . C28 C 0.0339(2) 0.37433(13) 0.14300(12) 0.0330(6) Uani 1 1 d . . . H66 H -0.0440 0.3702 0.1349 0.033 Uiso 1 1 calc R . . H67 H 0.0476 0.3339 0.1754 0.033 Uiso 1 1 calc R . . H68 H 0.0963 0.3849 0.1054 0.033 Uiso 1 1 calc R . . C29 C -0.6860(2) 0.48491(11) 0.27262(11) 0.0287(5) Uani 1 1 d . . . H69 H -0.6824 0.5314 0.2493 0.029 Uiso 1 1 calc R . . H70 H -0.7675 0.4684 0.2970 0.029 Uiso 1 1 calc R . . H71 H -0.6624 0.4655 0.2440 0.029 Uiso 1 1 calc R . . C30 C -0.5705(2) 0.37278(10) 0.35881(11) 0.0266(5) Uani 1 1 d . . . H72 H -0.5101 0.3658 0.3268 0.027 Uiso 1 1 calc R . . C31 C -0.6870(2) 0.33317(12) 0.36883(13) 0.0396(6) Uani 1 1 d . . . H73 H -0.7117 0.3482 0.3299 0.040 Uiso 1 1 calc R . . H76 H -0.7499 0.3385 0.3998 0.040 Uiso 1 1 calc R . . H74 H -0.6728 0.2879 0.3831 0.040 Uiso 1 1 calc R . . C32 C -0.5221(3) 0.34460(12) 0.41819(12) 0.0380(6) Uani 1 1 d . . . H77 H -0.4457 0.3679 0.4104 0.038 Uiso 1 1 calc R . . H75 H -0.5108 0.2993 0.4297 0.038 Uiso 1 1 calc R . . H78 H -0.5793 0.3489 0.4518 0.038 Uiso 1 1 calc R . . C33 C -0.6572(2) 0.49043(11) 0.38859(11) 0.0257(5) Uani 1 1 d . . . H79 H -0.6001 0.4875 0.4145 0.026 Uiso 1 1 calc R . . C34 C -0.7722(2) 0.44671(13) 0.43151(12) 0.0370(6) Uani 1 1 d . . . H80 H -0.8261 0.4451 0.4066 0.037 Uiso 1 1 calc R . . H82 H -0.8119 0.4640 0.4600 0.037 Uiso 1 1 calc R . . H81 H -0.7512 0.4035 0.4549 0.037 Uiso 1 1 calc R . . C35 C -0.6892(2) 0.56092(12) 0.35987(13) 0.0371(6) Uani 1 1 d . . . H85 H -0.6188 0.5884 0.3301 0.037 Uiso 1 1 calc R . . H83 H -0.7156 0.5749 0.3925 0.037 Uiso 1 1 calc R . . H84 H -0.7532 0.5638 0.3389 0.037 Uiso 1 1 calc R . . C36 C -0.2643(2) 0.46457(11) 0.41704(10) 0.0261(5) Uani 1 1 d . . . H86 H -0.2532 0.4283 0.4052 0.026 Uiso 1 1 calc R . . C37 C -0.3738(2) 0.44315(12) 0.47318(11) 0.0350(6) Uani 1 1 d . . . H87 H -0.3834 0.4757 0.4888 0.035 Uiso 1 1 calc R . . H88 H -0.3613 0.4024 0.5057 0.035 Uiso 1 1 calc R . . H89 H -0.4456 0.4379 0.4603 0.035 Uiso 1 1 calc R . . C38 C -0.1495(2) 0.47377(14) 0.43721(12) 0.0387(7) Uani 1 1 d . . . H90 H -0.1527 0.5119 0.4448 0.039 Uiso 1 1 calc R . . H92 H -0.0791 0.4789 0.4045 0.039 Uiso 1 1 calc R . . H91 H -0.1450 0.4362 0.4750 0.039 Uiso 1 1 calc R . . C39 C -0.3834(2) 0.59619(11) 0.36906(10) 0.0243(5) Uani 1 1 d . . . H93 H -0.4639 0.5732 0.3925 0.025 Uiso 1 1 calc R . . C40 C -0.3305(2) 0.61656(12) 0.41186(12) 0.0314(6) Uani 1 1 d . . . H94 H -0.2518 0.6397 0.3896 0.031 Uiso 1 1 calc R . . H96 H -0.3230 0.5784 0.4485 0.031 Uiso 1 1 calc R . . H95 H -0.3835 0.6444 0.4243 0.031 Uiso 1 1 calc R . . C41 C -0.3992(2) 0.65732(12) 0.31215(11) 0.0349(6) Uani 1 1 d . . . H97 H -0.4274 0.6449 0.2838 0.035 Uiso 1 1 calc R . . H98 H -0.3227 0.6831 0.2911 0.035 Uiso 1 1 calc R . . H99 H -0.4576 0.6824 0.3258 0.035 Uiso 1 1 calc R . . C42 C -0.1366(2) 0.58738(11) 0.30221(11) 0.0279(5) Uani 1 1 d . . . H100 H -0.1443 0.6222 0.2633 0.028 Uiso 1 1 calc R . . H102 H -0.0773 0.5598 0.2938 0.028 Uiso 1 1 calc R . . H101 H -0.1112 0.6052 0.3276 0.028 Uiso 1 1 calc R . . C43 C -0.1559(2) -0.00327(12) 0.27800(11) 0.0274(5) Uani 1 1 d . . . H103 H -0.1257 0.0175 0.2332 0.027 Uiso 1 1 calc R . . H105 H -0.2369 0.0082 0.2888 0.027 Uiso 1 1 calc R . . H104 H -0.1570 -0.0497 0.2928 0.027 Uiso 1 1 calc R . . C44 C -0.09547(19) -0.03246(11) 0.40210(10) 0.0206(4) Uani 1 1 d . . . H106 H -0.0542 -0.0717 0.4059 0.021 Uiso 1 1 calc R . . C45 C -0.2293(2) -0.05613(12) 0.43190(11) 0.0304(5) Uani 1 1 d . . . H109 H -0.2379 -0.0905 0.4735 0.030 Uiso 1 1 calc R . . H107 H -0.2609 -0.0722 0.4068 0.030 Uiso 1 1 calc R . . H108 H -0.2736 -0.0206 0.4342 0.030 Uiso 1 1 calc R . . C46 C -0.0435(2) -0.00649(11) 0.44079(11) 0.0261(5) Uani 1 1 d . . . H110 H -0.0580 -0.0392 0.4834 0.026 Uiso 1 1 calc R . . H112 H -0.0820 0.0318 0.4397 0.026 Uiso 1 1 calc R . . H111 H 0.0424 0.0044 0.4236 0.026 Uiso 1 1 calc R . . C47 C -0.0968(2) 0.11005(11) 0.29981(11) 0.0274(5) Uani 1 1 d . . . H113 H -0.0348 0.1310 0.3097 0.028 Uiso 1 1 calc R . . C48 C -0.2197(2) 0.11084(13) 0.34091(13) 0.0383(6) Uani 1 1 d . . . H116 H -0.2822 0.0904 0.3323 0.038 Uiso 1 1 calc R . . H114 H -0.2360 0.1551 0.3319 0.038 Uiso 1 1 calc R . . H115 H -0.2183 0.0875 0.3844 0.038 Uiso 1 1 calc R . . C49 C 0.4364(2) 0.11509(11) 0.24190(11) 0.0254(5) Uani 1 1 d . . . H118 H 0.4431 0.1099 0.2040 0.025 Uiso 1 1 calc R . . H119 H 0.4771 0.0819 0.2693 0.025 Uiso 1 1 calc R . . H117 H 0.4732 0.1573 0.2317 0.025 Uiso 1 1 calc R . . C50 C 0.2148(2) 0.18429(10) 0.22684(10) 0.0238(5) Uani 1 1 d . . . H120 H 0.1298 0.1856 0.2464 0.024 Uiso 1 1 calc R . . C51 C 0.2190(2) 0.18244(12) 0.16433(11) 0.0331(6) Uani 1 1 d . . . H122 H 0.1752 0.1430 0.1718 0.033 Uiso 1 1 calc R . . H123 H 0.3020 0.1838 0.1431 0.033 Uiso 1 1 calc R . . H121 H 0.1824 0.2194 0.1387 0.033 Uiso 1 1 calc R . . C52 C 0.2860(2) 0.24641(10) 0.21510(12) 0.0303(6) Uani 1 1 d . . . H124 H 0.3693 0.2467 0.1949 0.030 Uiso 1 1 calc R . . H126 H 0.2822 0.2480 0.2544 0.030 Uiso 1 1 calc R . . H125 H 0.2515 0.2837 0.1886 0.030 Uiso 1 1 calc R . . C53 C 0.2609(2) 0.10710(10) 0.36190(10) 0.0212(5) Uani 1 1 d . . . H127 H 0.2435 0.0614 0.3931 0.021 Uiso 1 1 calc R . . C54 C 0.1565(2) 0.14375(11) 0.37979(11) 0.0294(5) Uani 1 1 d . . . H128 H 0.0819 0.1268 0.3772 0.029 Uiso 1 1 calc R . . H130 H 0.1718 0.1893 0.3515 0.029 Uiso 1 1 calc R . . H129 H 0.1501 0.1382 0.4220 0.029 Uiso 1 1 calc R . . C55 C 0.3784(2) 0.13213(12) 0.36863(12) 0.0321(6) Uani 1 1 d . . . H132 H 0.4431 0.1072 0.3600 0.032 Uiso 1 1 calc R . . H131 H 0.3681 0.1277 0.4107 0.032 Uiso 1 1 calc R . . H133 H 0.3980 0.1773 0.3395 0.032 Uiso 1 1 calc R . . C56 C -0.0984(3) 0.15130(12) 0.23095(12) 0.0395(7) Uani 1 1 d . . . H134 H -0.1669 0.1360 0.2219 0.039 Uiso 1 1 calc R . . H136 H -0.0248 0.1477 0.2044 0.039 Uiso 1 1 calc R . . H135 H -0.1044 0.1961 0.2234 0.039 Uiso 1 1 calc R . . C57 C -0.0085(2) -0.09764(12) 0.19946(11) 0.0295(5) Uani 1 1 d . . . H138 H 0.0158 -0.1402 0.2222 0.030 Uiso 1 1 calc R . . H139 H -0.0507 -0.0988 0.1696 0.030 Uiso 1 1 calc R . . H137 H -0.0613 -0.0845 0.2283 0.030 Uiso 1 1 calc R . . C58 C 0.2102(2) -0.06448(12) 0.09534(11) 0.0287(5) Uani 1 1 d . . . H140 H 0.2877 -0.0376 0.0737 0.029 Uiso 1 1 calc R . . C59 C 0.1376(2) -0.05439(15) 0.04602(12) 0.0433(7) Uani 1 1 d . . . H142 H 0.0585 -0.0775 0.0665 0.043 Uiso 1 1 calc R . . H143 H 0.1796 -0.0706 0.0170 0.043 Uiso 1 1 calc R . . H141 H 0.1293 -0.0087 0.0236 0.043 Uiso 1 1 calc R . . C60 C 0.2377(2) -0.13548(12) 0.12488(13) 0.0377(6) Uani 1 1 d . . . H144 H 0.2887 -0.1457 0.0934 0.038 Uiso 1 1 calc R . . H146 H 0.1631 -0.1632 0.1424 0.038 Uiso 1 1 calc R . . H145 H 0.2787 -0.1424 0.1575 0.038 Uiso 1 1 calc R . . C61 C 0.0729(2) 0.04613(11) 0.12256(11) 0.0269(5) Uani 1 1 d . . . H147 H 0.0506 0.0585 0.1574 0.027 Uiso 1 1 calc R . . C62 C -0.0423(2) 0.05024(14) 0.09791(13) 0.0394(7) Uani 1 1 d . . . H150 H -0.1041 0.0176 0.1295 0.039 Uiso 1 1 calc R . . H149 H -0.0238 0.0430 0.0608 0.039 Uiso 1 1 calc R . . H148 H -0.0709 0.0927 0.0881 0.039 Uiso 1 1 calc R . . C63 C 0.1709(2) 0.09822(12) 0.07300(11) 0.0340(6) Uani 1 1 d . . . H153 H 0.1941 0.0897 0.0367 0.034 Uiso 1 1 calc R . . H152 H 0.2404 0.0975 0.0897 0.034 Uiso 1 1 calc R . . H151 H 0.1400 0.1403 0.0613 0.034 Uiso 1 1 calc R . . C64 C 0.4592(2) -0.03808(10) 0.36916(11) 0.0260(5) Uani 1 1 d . . . H154 H 0.4990 -0.0193 0.3253 0.026 Uiso 1 1 calc R . . H156 H 0.5191 -0.0475 0.3936 0.026 Uiso 1 1 calc R . . H155 H 0.4069 -0.0079 0.3778 0.026 Uiso 1 1 calc R . . C65 C 0.3004(2) -0.14505(11) 0.47744(10) 0.0231(5) Uani 1 1 d . . . H157 H 0.2557 -0.1877 0.4930 0.023 Uiso 1 1 calc R . . C66 C 0.3999(2) -0.15364(12) 0.51351(11) 0.0353(6) Uani 1 1 d . . . H158 H 0.4547 -0.1835 0.5058 0.035 Uiso 1 1 calc R . . H160 H 0.3633 -0.1706 0.5577 0.035 Uiso 1 1 calc R . . H159 H 0.4440 -0.1122 0.4996 0.035 Uiso 1 1 calc R . . C67 C 0.2121(2) -0.09924(12) 0.49108(12) 0.0362(6) Uani 1 1 d . . . H162 H 0.1689 -0.1196 0.5345 0.036 Uiso 1 1 calc R . . H161 H 0.1553 -0.0898 0.4650 0.036 Uiso 1 1 calc R . . H163 H 0.2562 -0.0594 0.4825 0.036 Uiso 1 1 calc R . . C68 C 0.46826(19) -0.17699(10) 0.37580(11) 0.0223(5) Uani 1 1 d . . . H164 H 0.4640 -0.1739 0.3347 0.022 Uiso 1 1 calc R . . C69 C 0.4232(2) -0.24708(10) 0.42368(11) 0.0287(5) Uani 1 1 d . . . H167 H 0.4340 -0.2536 0.4640 0.029 Uiso 1 1 calc R . . H165 H 0.4687 -0.2768 0.4106 0.029 Uiso 1 1 calc R . . H166 H 0.3386 -0.2549 0.4265 0.029 Uiso 1 1 calc R . . C70 C 0.6023(2) -0.16505(12) 0.37255(13) 0.0353(6) Uani 1 1 d . . . H168 H 0.6474 -0.1967 0.3624 0.035 Uiso 1 1 calc R . . H170 H 0.6110 -0.1690 0.4125 0.035 Uiso 1 1 calc R . . H169 H 0.6327 -0.1220 0.3407 0.035 Uiso 1 1 calc R . . C71 C -0.0879(2) -0.17631(11) 0.36818(11) 0.0276(5) Uani 1 1 d . . . H173 H -0.1351 -0.2178 0.3896 0.028 Uiso 1 1 calc R . . H172 H -0.0946 -0.1557 0.3253 0.028 Uiso 1 1 calc R . . H171 H -0.1178 -0.1492 0.3886 0.028 Uiso 1 1 calc R . . C72 C 0.0675(2) -0.24232(10) 0.45596(10) 0.0254(5) Uani 1 1 d . . . H174 H 0.1505 -0.2434 0.4618 0.026 Uiso 1 1 calc R . . C73 C 0.0178(3) -0.31214(12) 0.47725(13) 0.0461(7) Uani 1 1 d . . . H176 H 0.0705 -0.3315 0.4540 0.046 Uiso 1 1 calc R . . H177 H -0.0620 -0.3123 0.4699 0.046 Uiso 1 1 calc R . . H175 H 0.0135 -0.3367 0.5213 0.046 Uiso 1 1 calc R . . C74 C -0.0086(3) -0.21495(13) 0.49835(12) 0.0392(6) Uani 1 1 d . . . H179 H -0.0926 -0.2189 0.4979 0.039 Uiso 1 1 calc R . . H178 H 0.0180 -0.1698 0.4834 0.039 Uiso 1 1 calc R . . H180 H 0.0008 -0.2389 0.5405 0.039 Uiso 1 1 calc R . . C75 C 0.1339(2) -0.22960(11) 0.31709(11) 0.0247(5) Uani 1 1 d . . . H181 H 0.1529 -0.1945 0.2742 0.025 Uiso 1 1 calc R . . C76 C 0.0414(2) -0.27793(12) 0.31758(13) 0.0387(6) Uani 1 1 d . . . H183 H 0.0754 -0.2927 0.2862 0.039 Uiso 1 1 calc R . . H184 H -0.0308 -0.2569 0.3086 0.039 Uiso 1 1 calc R . . H182 H 0.0214 -0.3146 0.3582 0.039 Uiso 1 1 calc R . . C77 C 0.2523(2) -0.26125(12) 0.32587(12) 0.0321(6) Uani 1 1 d . . . H187 H 0.2795 -0.2770 0.2946 0.032 Uiso 1 1 calc R . . H186 H 0.2389 -0.2970 0.3669 0.032 Uiso 1 1 calc R . . H185 H 0.3129 -0.2296 0.3216 0.032 Uiso 1 1 calc R . . C78 C 0.5754(2) -0.01426(11) 0.21395(11) 0.0261(5) Uani 1 1 d . . . H190 H 0.5512 -0.0532 0.2526 0.026 Uiso 1 1 calc R . . H188 H 0.5741 0.0230 0.2229 0.026 Uiso 1 1 calc R . . H189 H 0.6561 -0.0166 0.1924 0.026 Uiso 1 1 calc R . . C79 C 0.4989(2) 0.07805(10) 0.09424(10) 0.0232(5) Uani 1 1 d . . . H191 H 0.4391 0.1053 0.1052 0.024 Uiso 1 1 calc R . . C80 C 0.6243(2) 0.11025(11) 0.08363(12) 0.0306(6) Uani 1 1 d . . . H194 H 0.6856 0.0834 0.0756 0.031 Uiso 1 1 calc R . . H193 H 0.6296 0.1153 0.1204 0.031 Uiso 1 1 calc R . . H192 H 0.6364 0.1523 0.0482 0.031 Uiso 1 1 calc R . . C81 C 0.4826(2) 0.07921(12) 0.03308(11) 0.0316(6) Uani 1 1 d . . . H197 H 0.4065 0.0558 0.0407 0.032 Uiso 1 1 calc R . . H196 H 0.5479 0.0590 0.0170 0.032 Uiso 1 1 calc R . . H195 H 0.4832 0.1236 0.0029 0.032 Uiso 1 1 calc R . . C82 C 0.5120(2) -0.07193(11) 0.13599(11) 0.0257(5) Uani 1 1 d . . . H198 H 0.4561 -0.0737 0.1110 0.026 Uiso 1 1 calc R . . C83 C 0.4999(3) -0.13827(11) 0.19235(12) 0.0392(7) Uani 1 1 d . . . H201 H 0.5172 -0.1715 0.1779 0.039 Uiso 1 1 calc R . . H200 H 0.4185 -0.1471 0.2181 0.039 Uiso 1 1 calc R . . H199 H 0.5562 -0.1380 0.2166 0.039 Uiso 1 1 calc R . . C84 C 0.6418(2) -0.05934(12) 0.09551(12) 0.035 Uani 1 1 d . . . H203 H 0.6498 -0.0188 0.0586 0.035 Uiso 1 1 calc R . . H204 H 0.6592 -0.0942 0.0834 0.035 Uiso 1 1 calc R . . H202 H 0.6979 -0.0572 0.1191 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 Si1 0.0157(3) 0.0169(3) 0.0164(3) -0.0075(2) -0.0036(2) 0.0000(2) Si2 0.0140(3) 0.0171(3) 0.0187(3) -0.0086(2) -0.0041(2) 0.0017(2) Si3 0.0153(3) 0.0200(3) 0.0167(3) -0.0089(2) -0.0023(2) 0.0007(2) Si4 0.0196(3) 0.0176(3) 0.0210(3) -0.0078(2) -0.0072(2) 0.0018(2) Si5 0.0177(3) 0.0216(3) 0.0194(3) -0.0092(3) -0.0020(2) -0.0024(2) Si6 0.0180(3) 0.0196(3) 0.0255(3) -0.0124(3) -0.0076(3) 0.0030(2) Si7 0.0150(3) 0.0236(3) 0.0219(3) -0.0117(3) -0.0063(2) 0.0043(2) Si8 0.0162(3) 0.0227(3) 0.0194(3) -0.0085(3) -0.0020(2) -0.0009(2) Si9 0.0197(3) 0.0242(3) 0.0173(3) -0.0113(3) -0.0036(2) 0.0017(2) Si10 0.0151(3) 0.0161(3) 0.0171(3) -0.0070(2) -0.0031(2) 0.0010(2) Si11 0.0141(3) 0.0159(3) 0.0162(3) -0.0062(2) -0.0032(2) 0.0009(2) Si12 0.0162(3) 0.0201(3) 0.0153(3) -0.0085(2) -0.0020(2) -0.0002(2) Si13 0.0161(3) 0.0236(3) 0.0190(3) -0.0096(3) -0.0044(2) 0.0041(2) Si14 0.0196(3) 0.0162(3) 0.0204(3) -0.0082(2) -0.0025(2) 0.0004(2) Si15 0.0208(3) 0.0295(3) 0.0177(3) -0.0115(3) -0.0047(2) -0.0017(3) Si16 0.0166(3) 0.0191(3) 0.0189(3) -0.0079(2) -0.0058(2) 0.0032(2) Si17 0.0172(3) 0.0181(3) 0.0217(3) -0.0078(2) -0.0027(2) -0.0013(2) Si18 0.0172(3) 0.0210(3) 0.0188(3) -0.0097(2) -0.0007(2) 0.0000(2) C1 0.0247(12) 0.0270(12) 0.0263(12) -0.0130(10) -0.0082(10) 0.0030(9) C2 0.0207(11) 0.0248(11) 0.0311(13) -0.0140(10) -0.0083(10) 0.0050(9) C3 0.0402(15) 0.0297(13) 0.0391(15) -0.0200(12) -0.0077(12) 0.0029(11) C4 0.0266(14) 0.0398(15) 0.0522(17) -0.0238(13) -0.0098(12) 0.0115(11) C5 0.0283(13) 0.0218(11) 0.0271(13) -0.0038(10) -0.0076(10) -0.0016(10) C6 0.0536(19) 0.0319(14) 0.0337(15) -0.0013(12) -0.0164(14) 0.0114(13) C7 0.0473(17) 0.0358(14) 0.0225(13) -0.0062(11) -0.0033(12) -0.0016(12) C8 0.0240(12) 0.0317(13) 0.0291(13) -0.0118(11) -0.0044(10) -0.0002(10) C9 0.0260(13) 0.0409(14) 0.0221(12) -0.0119(11) -0.0012(10) 0.0023(11) C10 0.0394(17) 0.066(2) 0.0334(16) -0.0097(15) 0.0102(13) -0.0109(15) C11 0.0515(19) 0.075(2) 0.0411(17) -0.0400(16) -0.0107(14) 0.0162(17) C12 0.0271(12) 0.0230(11) 0.0248(12) -0.0103(10) -0.0026(10) -0.0056(9) C13 0.0446(17) 0.0233(12) 0.0457(17) -0.0128(12) -0.0091(13) 0.0014(11) C14 0.0413(16) 0.0364(14) 0.0476(17) -0.0224(13) -0.0095(13) -0.0084(12) C15 0.0215(12) 0.0250(12) 0.0362(14) -0.0157(11) -0.0081(10) 0.0018(9) C16 0.0211(12) 0.0244(12) 0.0425(15) -0.0186(11) -0.0124(11) 0.0047(9) C17 0.0310(14) 0.0227(12) 0.0482(17) -0.0087(12) -0.0130(12) 0.0029(10) C18 0.0446(17) 0.0297(13) 0.0617(19) -0.0295(14) -0.0183(15) 0.0100(12) C19 0.0263(12) 0.0262(12) 0.0262(12) -0.0164(10) -0.0103(10) 0.0061(9) C20 0.0318(14) 0.0448(15) 0.0249(13) -0.0168(12) -0.0049(11) 0.0074(12) C21 0.0421(16) 0.0433(15) 0.0367(15) -0.0250(13) -0.0220(13) 0.0122(12) C22 0.0241(12) 0.0349(13) 0.0270(12) -0.0161(11) -0.0083(10) 0.0067(10) C23 0.0246(12) 0.0239(11) 0.0289(13) -0.0098(10) -0.0093(10) 0.0051(9) C24 0.0380(15) 0.0356(14) 0.0387(15) -0.0141(12) -0.0133(13) 0.0155(12) C25 0.0386(16) 0.0326(14) 0.0373(16) -0.0058(12) 0.0002(12) 0.0026(12) C26 0.0191(11) 0.0347(13) 0.0260(12) -0.0164(10) -0.0063(9) 0.0051(10) C27 0.0174(12) 0.0586(17) 0.0407(15) -0.0300(14) -0.0032(11) 0.0029(11) C28 0.0258(13) 0.0519(16) 0.0342(14) -0.0292(13) -0.0102(11) 0.0105(12) C29 0.0241(12) 0.0323(13) 0.0294(13) -0.0123(11) -0.0077(10) -0.0010(10) C30 0.0254(12) 0.0234(11) 0.0282(12) -0.0108(10) -0.0020(10) -0.0013(9) C31 0.0393(16) 0.0292(13) 0.0416(16) -0.0123(12) 0.0015(12) -0.0107(11) C32 0.0451(16) 0.0297(13) 0.0301(14) -0.0057(11) -0.0068(12) 0.0054(12) C33 0.0199(11) 0.0320(12) 0.0245(12) -0.0131(10) -0.0021(9) 0.0005(9) C34 0.0250(13) 0.0539(17) 0.0301(14) -0.0202(13) 0.0016(11) -0.0005(12) C35 0.0349(15) 0.0407(15) 0.0416(16) -0.0245(13) -0.0074(12) 0.0104(12) C36 0.0307(13) 0.0297(12) 0.0196(11) -0.0120(10) -0.0071(10) 0.0095(10) C37 0.0402(15) 0.0380(14) 0.0210(12) -0.0090(11) -0.0041(11) 0.0060(12) C38 0.0386(16) 0.0540(17) 0.0302(14) -0.0203(13) -0.0178(12) 0.0170(13) C39 0.0249(12) 0.0280(12) 0.0224(11) -0.0142(10) -0.0039(9) 0.0038(9) C40 0.0353(14) 0.0351(13) 0.0331(14) -0.0230(12) -0.0096(11) 0.0096(11) C41 0.0416(16) 0.0341(14) 0.0304(14) -0.0161(12) -0.0073(12) 0.0104(12) C42 0.0253(12) 0.0324(13) 0.0297(13) -0.0174(11) -0.0053(10) -0.0002(10) C43 0.0219(12) 0.0384(14) 0.0220(12) -0.0132(10) -0.0052(9) -0.0002(10) C44 0.0159(10) 0.0258(11) 0.0212(11) -0.0119(9) -0.0034(9) 0.0026(9) C45 0.0242(12) 0.0380(14) 0.0252(12) -0.0138(11) 0.0022(10) -0.0052(10) C46 0.0267(12) 0.0296(12) 0.0233(12) -0.0117(10) -0.0081(10) 0.0045(10) C47 0.0240(12) 0.0273(12) 0.0308(13) -0.0117(10) -0.0088(10) 0.0085(10) C48 0.0345(15) 0.0426(15) 0.0382(15) -0.0182(13) -0.0096(12) 0.0211(12) C49 0.0249(12) 0.0217(11) 0.0276(12) -0.0100(10) -0.0036(10) 0.0012(9) C50 0.0238(12) 0.0197(11) 0.0245(12) -0.0071(9) -0.0042(9) 0.0000(9) C51 0.0401(15) 0.0294(13) 0.0231(12) -0.0054(10) -0.0068(11) -0.0013(11) C52 0.0309(13) 0.0189(11) 0.0383(14) -0.0096(10) -0.0088(11) 0.0006(10) C53 0.0240(11) 0.0189(10) 0.0204(11) -0.0089(9) -0.0036(9) 0.0001(9) C54 0.0338(14) 0.0286(12) 0.0281(13) -0.0166(11) -0.0030(11) 0.0039(10) C55 0.0338(14) 0.0360(14) 0.0308(13) -0.0187(11) -0.0067(11) -0.0037(11) C56 0.0381(16) 0.0344(14) 0.0358(15) -0.0056(12) -0.0097(12) 0.0114(12) C57 0.0259(13) 0.0367(13) 0.0261(12) -0.0150(11) -0.0033(10) -0.0016(10) C58 0.0226(12) 0.0431(14) 0.0232(12) -0.0188(11) -0.0012(10) -0.0059(10) C59 0.0326(15) 0.075(2) 0.0316(14) -0.0330(15) -0.0041(12) -0.0057(14) C60 0.0312(14) 0.0448(15) 0.0448(16) -0.0318(13) 0.0027(12) -0.0083(12) C61 0.0251(12) 0.0365(13) 0.0208(11) -0.0119(10) -0.0099(10) 0.0045(10) C62 0.0320(15) 0.0511(17) 0.0334(15) -0.0133(13) -0.0152(12) 0.0077(13) C63 0.0337(14) 0.0361(14) 0.0240(13) -0.0057(11) -0.0065(11) 0.0035(11) C64 0.0265(12) 0.0240(11) 0.0269(12) -0.0099(10) -0.0075(10) 0.0018(9) C65 0.0276(12) 0.0220(11) 0.0194(11) -0.0078(9) -0.0072(9) 0.0028(9) C66 0.0457(16) 0.0354(14) 0.0254(13) -0.0111(11) -0.0142(12) 0.0028(12) C67 0.0430(16) 0.0382(14) 0.0287(14) -0.0181(12) -0.0041(12) 0.0104(12) C68 0.0187(11) 0.0258(11) 0.0262(12) -0.0139(10) -0.0073(9) 0.0067(9) C69 0.0302(13) 0.0216(11) 0.0346(14) -0.0125(10) -0.0081(11) 0.0061(10) C70 0.0205(12) 0.0332(14) 0.0520(17) -0.0182(13) -0.0090(12) 0.0076(10) C71 0.0205(12) 0.0302(12) 0.0320(13) -0.0145(11) -0.0040(10) -0.0007(9) C72 0.0250(12) 0.0207(11) 0.0225(12) -0.0030(9) -0.0034(9) -0.0009(9) C73 0.0577(19) 0.0252(13) 0.0358(16) 0.0000(12) -0.0003(14) -0.0063(13) C74 0.0451(17) 0.0409(15) 0.0248(13) -0.0104(12) -0.0035(12) 0.0071(13) C75 0.0246(12) 0.0242(11) 0.0270(12) -0.0131(10) -0.0051(10) -0.0027(9) C76 0.0395(16) 0.0360(14) 0.0488(17) -0.0259(13) -0.0103(13) -0.0040(12) C77 0.0305(14) 0.0318(13) 0.0391(15) -0.0223(12) -0.0035(11) 0.0048(11) C78 0.0267(12) 0.0277(12) 0.0267(12) -0.0144(10) -0.0066(10) 0.0050(10) C79 0.0205(11) 0.0230(11) 0.0234(11) -0.0093(9) -0.0017(9) 0.0017(9) C80 0.0266(13) 0.0256(12) 0.0321(14) -0.0076(11) -0.0023(11) -0.0018(10) C81 0.0316(14) 0.0336(13) 0.0246(13) -0.0098(11) -0.0027(10) 0.0006(11) C82 0.0257(12) 0.0273(12) 0.0258(12) -0.0153(10) -0.0013(10) -0.0019(9) C83 0.0553(18) 0.0238(13) 0.0381(15) -0.0169(12) -0.0031(13) 0.0019(12) C84 0.031 0.038 0.040 -0.026 0.002 0.004 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Si1 Si2 2.3892(8) . ? Si1 Si3 2.3957(8) . ? Si1 Si5 2.3973(8) . ? Si1 Si4 2.4111(8) . ? Si2 Si3 2.3871(9) . ? Si2 Si6 2.3918(8) . ? Si2 Si7 2.3997(8) . ? Si3 Si8 2.3962(8) . ? Si3 Si9 2.4007(8) . ? Si4 C1 1.861(2) . ? Si4 C2 1.893(2) . ? Si4 C5 1.893(2) . ? Si5 C8 1.870(2) . ? Si5 C9 1.891(2) . ? Si5 C12 1.895(2) . ? Si6 C15 1.864(2) . ? Si6 C19 1.892(2) . ? Si6 C16 1.904(2) . ? Si7 C22 1.863(2) . ? Si7 C26 1.899(2) . ? Si7 C23 1.897(2) . ? Si8 C29 1.861(2) . ? Si8 C33 1.888(2) . ? Si8 C30 1.901(2) . ? Si9 C42 1.857(2) . ? Si9 C39 1.897(2) . ? Si9 C36 1.906(2) . ? Si10 Si12 2.3835(9) . ? Si10 Si11 2.3902(8) . ? Si10 Si14 2.3936(8) . ? Si10 Si13 2.4118(8) . ? Si11 Si12 2.3932(8) . ? Si11 Si17 2.3987(8) . ? Si11 Si16 2.4018(8) . ? Si12 Si15 2.3967(8) . ? Si12 Si18 2.4092(8) . ? Si13 C43 1.864(2) . ? Si13 C44 1.891(2) . ? Si13 C47 1.895(2) . ? Si14 C49 1.864(2) . ? Si14 C50 1.902(2) . ? Si14 C53 1.905(2) . ? Si15 C57 1.863(2) . ? Si15 C58 1.893(2) . ? Si15 C61 1.900(2) . ? Si16 C64 1.860(2) . ? Si16 C65 1.893(2) . ? Si16 C68 1.902(2) . ? Si17 C71 1.868(2) . ? Si17 C72 1.894(2) . ? Si17 C75 1.896(2) . ? Si18 C78 1.865(2) . ? Si18 C82 1.891(2) . ? Si18 C79 1.910(2) . ? C1 H2 0.9600 . ? C1 H1 0.9600 . ? C1 H3 0.9600 . ? C2 C3 1.512(3) . ? C2 C4 1.535(3) . ? C2 H4 0.9800 . ? C3 H6 0.9600 . ? C3 H5 0.9600 . ? C3 H7 0.9600 . ? C4 H10 0.9600 . ? C4 H8 0.9600 . ? C4 H9 0.9600 . ? C5 C7 1.522(3) . ? C5 C6 1.534(3) . ? C5 H11 0.9800 . ? C6 H12 0.9600 . ? C6 H13 0.9600 . ? C6 H14 0.9600 . ? C7 H17 0.9600 . ? C7 H16 0.9600 . ? C7 H15 0.9600 . ? C8 H18 0.9600 . ? C8 H20 0.9600 . ? C8 H19 0.9600 . ? C9 C11 1.519(4) . ? C9 C10 1.528(4) . ? C9 H21 0.9800 . ? C10 H23 0.9600 . ? C10 H22 0.9600 . ? C10 H24 0.9600 . ? C11 H25 0.9600 . ? C11 H27 0.9600 . ? C11 H26 0.9600 . ? C12 C13 1.525(3) . ? C12 C14 1.526(3) . ? C12 H28 0.9800 . ? C13 H30 0.9600 . ? C13 H29 0.9600 . ? C13 H31 0.9600 . ? C14 H33 0.9600 . ? C14 H32 0.9600 . ? C14 H34 0.9600 . ? C15 H37 0.9600 . ? C15 H35 0.9600 . ? C15 H36 0.9600 . ? C16 C17 1.518(3) . ? C16 C18 1.525(3) . ? C16 H38 0.9800 . ? C17 H40 0.9600 . ? C17 H39 0.9600 . ? C17 H41 0.9600 . ? C18 H43 0.9600 . ? C18 H42 0.9600 . ? C18 H44 0.9600 . ? C19 C20 1.521(3) . ? C19 C21 1.526(3) . ? C19 H45 0.9800 . ? C20 H47 0.9600 . ? C20 H48 0.9600 . ? C20 H46 0.9600 . ? C21 H49 0.9600 . ? C21 H50 0.9600 . ? C21 H51 0.9600 . ? C22 H53 0.9600 . ? C22 H52 0.9600 . ? C22 H54 0.9600 . ? C23 C25 1.519(3) . ? C23 C24 1.537(3) . ? C23 H55 0.9800 . ? C24 H57 0.9600 . ? C24 H58 0.9600 . ? C24 H56 0.9600 . ? C25 H60 0.9600 . ? C25 H61 0.9600 . ? C25 H59 0.9600 . ? C26 C28 1.518(3) . ? C26 C27 1.527(3) . ? C26 H62 0.9800 . ? C27 H64 0.9600 . ? C27 H65 0.9600 . ? C27 H63 0.9600 . ? C28 H66 0.9600 . ? C28 H67 0.9600 . ? C28 H68 0.9600 . ? C29 H69 0.9600 . ? C29 H70 0.9600 . ? C29 H71 0.9600 . ? C30 C32 1.528(3) . ? C30 C31 1.525(3) . ? C30 H72 0.9800 . ? C31 H73 0.9600 . ? C31 H76 0.9600 . ? C31 H74 0.9600 . ? C32 H77 0.9600 . ? C32 H75 0.9600 . ? C32 H78 0.9600 . ? C33 C34 1.525(3) . ? C33 C35 1.526(3) . ? C33 H79 0.9800 . ? C34 H80 0.9600 . ? C34 H82 0.9600 . ? C34 H81 0.9600 . ? C35 H85 0.9600 . ? C35 H83 0.9600 . ? C35 H84 0.9600 . ? C36 C37 1.526(3) . ? C36 C38 1.534(3) . ? C36 H86 0.9800 . ? C37 H87 0.9600 . ? C37 H88 0.9600 . ? C37 H89 0.9600 . ? C38 H90 0.9600 . ? C38 H92 0.9600 . ? C38 H91 0.9600 . ? C39 C41 1.528(3) . ? C39 C40 1.532(3) . ? C39 H93 0.9800 . ? C40 H94 0.9600 . ? C40 H96 0.9600 . ? C40 H95 0.9600 . ? C41 H97 0.9600 . ? C41 H98 0.9600 . ? C41 H99 0.9600 . ? C42 H100 0.9600 . ? C42 H102 0.9600 . ? C42 H101 0.9600 . ? C43 H103 0.9600 . ? C43 H105 0.9600 . ? C43 H104 0.9600 . ? C44 C46 1.518(3) . ? C44 C45 1.523(3) . ? C44 H106 0.9800 . ? C45 H109 0.9600 . ? C45 H107 0.9600 . ? C45 H108 0.9600 . ? C46 H110 0.9600 . ? C46 H112 0.9600 . ? C46 H111 0.9600 . ? C47 C48 1.526(3) . ? C47 C56 1.530(3) . ? C47 H113 0.9800 . ? C48 H116 0.9600 . ? C48 H114 0.9600 . ? C48 H115 0.9600 . ? C49 H118 0.9600 . ? C49 H119 0.9600 . ? C49 H117 0.9600 . ? C50 C51 1.523(3) . ? C50 C52 1.524(3) . ? C50 H120 0.9800 . ? C51 H122 0.9600 . ? C51 H123 0.9600 . ? C51 H121 0.9600 . ? C52 H124 0.9600 . ? C52 H126 0.9600 . ? C52 H125 0.9600 . ? C53 C55 1.525(3) . ? C53 C54 1.527(3) . ? C53 H127 0.9800 . ? C54 H128 0.9600 . ? C54 H130 0.9600 . ? C54 H129 0.9600 . ? C55 H132 0.9600 . ? C55 H131 0.9600 . ? C55 H133 0.9600 . ? C56 H134 0.9600 . ? C56 H136 0.9600 . ? C56 H135 0.9600 . ? C57 H138 0.9600 . ? C57 H139 0.9600 . ? C57 H137 0.9600 . ? C58 C60 1.522(3) . ? C58 C59 1.535(3) . ? C58 H140 0.9800 . ? C59 H142 0.9600 . ? C59 H143 0.9600 . ? C59 H141 0.9600 . ? C60 H144 0.9600 . ? C60 H146 0.9600 . ? C60 H145 0.9600 . ? C61 C63 1.522(3) . ? C61 C62 1.537(3) . ? C61 H147 0.9800 . ? C62 H150 0.9600 . ? C62 H149 0.9600 . ? C62 H148 0.9600 . ? C63 H153 0.9600 . ? C63 H152 0.9600 . ? C63 H151 0.9600 . ? C64 H154 0.9600 . ? C64 H156 0.9600 . ? C64 H155 0.9600 . ? C65 C67 1.520(3) . ? C65 C66 1.535(3) . ? C65 H157 0.9800 . ? C66 H158 0.9600 . ? C66 H160 0.9600 . ? C66 H159 0.9600 . ? C67 H162 0.9600 . ? C67 H161 0.9600 . ? C67 H163 0.9600 . ? C68 C70 1.526(3) . ? C68 C69 1.528(3) . ? C68 H164 0.9800 . ? C69 H167 0.9600 . ? C69 H165 0.9600 . ? C69 H166 0.9600 . ? C70 H168 0.9600 . ? C70 H170 0.9600 . ? C70 H169 0.9600 . ? C71 H173 0.9600 . ? C71 H172 0.9600 . ? C71 H171 0.9600 . ? C72 C73 1.519(3) . ? C72 C74 1.523(3) . ? C72 H174 0.9800 . ? C73 H176 0.9600 . ? C73 H177 0.9600 . ? C73 H175 0.9600 . ? C74 H179 0.9600 . ? C74 H178 0.9600 . ? C74 H180 0.9600 . ? C75 C77 1.525(3) . ? C75 C76 1.526(3) . ? C75 H181 0.9800 . ? C76 H183 0.9600 . ? C76 H184 0.9600 . ? C76 H182 0.9600 . ? C77 H187 0.9600 . ? C77 H186 0.9600 . ? C77 H185 0.9600 . ? C78 H190 0.9600 . ? C78 H188 0.9600 . ? C78 H189 0.9600 . ? C79 C81 1.523(3) . ? C79 C80 1.527(3) . ? C79 H191 0.9800 . ? C80 H194 0.9600 . ? C80 H193 0.9600 . ? C80 H192 0.9600 . ? C81 H197 0.9600 . ? C81 H196 0.9600 . ? C81 H195 0.9600 . ? C82 C83 1.525(3) . ? C82 C84 1.529(3) . ? C82 H198 0.9800 . ? C83 H201 0.9600 . ? C83 H200 0.9600 . ? C83 H199 0.9600 . ? C84 H203 0.9600 . ? C84 H204 0.9600 . ? C84 H202 0.9600 . ? 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 Si2 Si1 Si3 59.85(2) . . ? Si2 Si1 Si5 116.39(3) . . ? Si3 Si1 Si5 122.76(3) . . ? Si2 Si1 Si4 124.88(3) . . ? Si3 Si1 Si4 112.15(3) . . ? Si5 Si1 Si4 111.87(3) . . ? Si3 Si2 Si1 60.21(2) . . ? Si3 Si2 Si6 126.27(3) . . ? Si1 Si2 Si6 110.53(3) . . ? Si3 Si2 Si7 116.61(3) . . ? Si1 Si2 Si7 126.47(3) . . ? Si6 Si2 Si7 109.73(3) . . ? Si2 Si3 Si1 59.94(2) . . ? Si2 Si3 Si8 112.19(3) . . ? Si1 Si3 Si8 124.43(3) . . ? Si2 Si3 Si9 123.26(3) . . ? Si1 Si3 Si9 116.47(3) . . ? Si8 Si3 Si9 111.79(3) . . ? C1 Si4 C2 106.99(11) . . ? C1 Si4 C5 103.23(11) . . ? C2 Si4 C5 112.80(11) . . ? C1 Si4 Si1 118.16(7) . . ? C2 Si4 Si1 104.17(7) . . ? C5 Si4 Si1 111.68(8) . . ? C8 Si5 C9 103.21(11) . . ? C8 Si5 C12 110.59(11) . . ? C9 Si5 C12 109.95(11) . . ? C8 Si5 Si1 109.95(8) . . ? C9 Si5 Si1 110.55(8) . . ? C12 Si5 Si1 112.22(8) . . ? C15 Si6 C19 107.24(10) . . ? C15 Si6 C16 104.26(10) . . ? C19 Si6 C16 112.62(11) . . ? C15 Si6 Si2 116.22(8) . . ? C19 Si6 Si2 104.12(7) . . ? C16 Si6 Si2 112.49(8) . . ? C22 Si7 C26 109.32(11) . . ? C22 Si7 C23 102.78(11) . . ? C26 Si7 C23 111.19(11) . . ? C22 Si7 Si2 112.29(8) . . ? C26 Si7 Si2 112.81(7) . . ? C23 Si7 Si2 108.00(7) . . ? C29 Si8 C33 103.99(11) . . ? C29 Si8 C30 107.01(11) . . ? C33 Si8 C30 112.28(10) . . ? C29 Si8 Si3 115.53(8) . . ? C33 Si8 Si3 113.07(8) . . ? C30 Si8 Si3 105.01(8) . . ? C42 Si9 C39 103.78(11) . . ? C42 Si9 C36 108.70(11) . . ? C39 Si9 C36 110.29(10) . . ? C42 Si9 Si3 111.50(8) . . ? C39 Si9 Si3 108.82(7) . . ? C36 Si9 Si3 113.33(8) . . ? Si12 Si10 Si11 60.18(2) . . ? Si12 Si10 Si14 116.00(3) . . ? Si11 Si10 Si14 123.92(3) . . ? Si12 Si10 Si13 125.65(3) . . ? Si11 Si10 Si13 112.09(3) . . ? Si14 Si10 Si13 110.97(3) . . ? Si10 Si11 Si12 59.77(2) . . ? Si10 Si11 Si17 125.19(3) . . ? Si12 Si11 Si17 113.52(3) . . ? Si10 Si11 Si16 117.19(3) . . ? Si12 Si11 Si16 121.78(3) . . ? Si17 Si11 Si16 110.85(3) . . ? Si10 Si12 Si11 60.05(2) . . ? Si10 Si12 Si15 110.56(3) . . ? Si11 Si12 Si15 122.81(3) . . ? Si10 Si12 Si18 124.74(3) . . ? Si11 Si12 Si18 118.57(3) . . ? Si15 Si12 Si18 111.45(3) . . ? C43 Si13 C44 107.36(10) . . ? C43 Si13 C47 103.84(11) . . ? C44 Si13 C47 111.70(10) . . ? C43 Si13 Si10 118.48(8) . . ? C44 Si13 Si10 102.03(7) . . ? C47 Si13 Si10 113.45(8) . . ? C49 Si14 C50 103.13(10) . . ? C49 Si14 C53 109.10(10) . . ? C50 Si14 C53 111.39(10) . . ? C49 Si14 Si10 112.40(8) . . ? C50 Si14 Si10 106.70(7) . . ? C53 Si14 Si10 113.62(7) . . ? C57 Si15 C58 103.71(11) . . ? C57 Si15 C61 107.04(11) . . ? C58 Si15 C61 113.12(11) . . ? C57 Si15 Si12 116.16(8) . . ? C58 Si15 Si12 112.22(8) . . ? C61 Si15 Si12 104.75(8) . . ? C64 Si16 C65 103.09(11) . . ? C64 Si16 C68 110.83(10) . . ? C65 Si16 C68 109.52(10) . . ? C64 Si16 Si11 110.61(7) . . ? C65 Si16 Si11 111.84(7) . . ? C68 Si16 Si11 110.73(7) . . ? C71 Si17 C72 103.55(11) . . ? C71 Si17 C75 106.65(11) . . ? C72 Si17 C75 113.27(10) . . ? C71 Si17 Si11 117.67(8) . . ? C72 Si17 Si11 110.41(8) . . ? C75 Si17 Si11 105.50(7) . . ? C78 Si18 C82 102.29(10) . . ? C78 Si18 C79 108.91(10) . . ? C82 Si18 C79 110.88(10) . . ? C78 Si18 Si12 113.29(8) . . ? C82 Si18 Si12 108.22(8) . . ? C79 Si18 Si12 112.77(7) . . ? Si4 C1 H2 109.5 . . ? Si4 C1 H1 109.5 . . ? H2 C1 H1 109.5 . . ? Si4 C1 H3 109.5 . . ? H2 C1 H3 109.5 . . ? H1 C1 H3 109.5 . . ? C3 C2 C4 110.0(2) . . ? C3 C2 Si4 114.08(17) . . ? C4 C2 Si4 114.94(17) . . ? C3 C2 H4 105.6 . . ? C4 C2 H4 105.6 . . ? Si4 C2 H4 105.6 . . ? C2 C3 H6 109.5 . . ? C2 C3 H5 109.5 . . ? H6 C3 H5 109.5 . . ? C2 C3 H7 109.5 . . ? H6 C3 H7 109.5 . . ? H5 C3 H7 109.5 . . ? C2 C4 H10 109.5 . . ? C2 C4 H8 109.5 . . ? H10 C4 H8 109.5 . . ? C2 C4 H9 109.5 . . ? H10 C4 H9 109.5 . . ? H8 C4 H9 109.5 . . ? C7 C5 C6 109.1(2) . . ? C7 C5 Si4 110.71(16) . . ? C6 C5 Si4 112.83(18) . . ? C7 C5 H11 108.0 . . ? C6 C5 H11 108.0 . . ? Si4 C5 H11 108.0 . . ? C5 C6 H12 109.5 . . ? C5 C6 H13 109.5 . . ? H12 C6 H13 109.5 . . ? C5 C6 H14 109.5 . . ? H12 C6 H14 109.5 . . ? H13 C6 H14 109.5 . . ? C5 C7 H17 109.5 . . ? C5 C7 H16 109.5 . . ? H17 C7 H16 109.5 . . ? C5 C7 H15 109.5 . . ? H17 C7 H15 109.5 . . ? H16 C7 H15 109.5 . . ? Si5 C8 H18 109.5 . . ? Si5 C8 H20 109.5 . . ? H18 C8 H20 109.5 . . ? Si5 C8 H19 109.5 . . ? H18 C8 H19 109.5 . . ? H20 C8 H19 109.5 . . ? C11 C9 C10 108.7(2) . . ? C11 C9 Si5 109.88(18) . . ? C10 C9 Si5 113.02(19) . . ? C11 C9 H21 108.4 . . ? C10 C9 H21 108.4 . . ? Si5 C9 H21 108.4 . . ? C9 C10 H23 109.5 . . ? C9 C10 H22 109.5 . . ? H23 C10 H22 109.5 . . ? C9 C10 H24 109.5 . . ? H23 C10 H24 109.5 . . ? H22 C10 H24 109.5 . . ? C9 C11 H25 109.5 . . ? C9 C11 H27 109.5 . . ? H25 C11 H27 109.5 . . ? C9 C11 H26 109.5 . . ? H25 C11 H26 109.5 . . ? H27 C11 H26 109.5 . . ? C13 C12 C14 109.38(19) . . ? C13 C12 Si5 114.15(17) . . ? C14 C12 Si5 113.17(17) . . ? C13 C12 H28 106.5 . . ? C14 C12 H28 106.5 . . ? Si5 C12 H28 106.5 . . ? C12 C13 H30 109.5 . . ? C12 C13 H29 109.5 . . ? H30 C13 H29 109.5 . . ? C12 C13 H31 109.5 . . ? H30 C13 H31 109.5 . . ? H29 C13 H31 109.5 . . ? C12 C14 H33 109.5 . . ? C12 C14 H32 109.5 . . ? H33 C14 H32 109.5 . . ? C12 C14 H34 109.5 . . ? H33 C14 H34 109.5 . . ? H32 C14 H34 109.5 . . ? Si6 C15 H37 109.5 . . ? Si6 C15 H35 109.5 . . ? H37 C15 H35 109.5 . . ? Si6 C15 H36 109.5 . . ? H37 C15 H36 109.5 . . ? H35 C15 H36 109.5 . . ? C17 C16 C18 109.8(2) . . ? C17 C16 Si6 109.90(17) . . ? C18 C16 Si6 113.02(16) . . ? C17 C16 H38 108.0 . . ? C18 C16 H38 108.0 . . ? Si6 C16 H38 108.0 . . ? C16 C17 H40 109.5 . . ? C16 C17 H39 109.5 . . ? H40 C17 H39 109.5 . . ? C16 C17 H41 109.5 . . ? H40 C17 H41 109.5 . . ? H39 C17 H41 109.5 . . ? C16 C18 H43 109.5 . . ? C16 C18 H42 109.5 . . ? H43 C18 H42 109.5 . . ? C16 C18 H44 109.5 . . ? H43 C18 H44 109.5 . . ? H42 C18 H44 109.5 . . ? C20 C19 C21 109.9(2) . . ? C20 C19 Si6 114.01(15) . . ? C21 C19 Si6 115.29(17) . . ? C20 C19 H45 105.6 . . ? C21 C19 H45 105.6 . . ? Si6 C19 H45 105.6 . . ? C19 C20 H47 109.5 . . ? C19 C20 H48 109.5 . . ? H47 C20 H48 109.5 . . ? C19 C20 H46 109.5 . . ? H47 C20 H46 109.5 . . ? H48 C20 H46 109.5 . . ? C19 C21 H49 109.5 . . ? C19 C21 H50 109.5 . . ? H49 C21 H50 109.5 . . ? C19 C21 H51 109.5 . . ? H49 C21 H51 109.5 . . ? H50 C21 H51 109.5 . . ? Si7 C22 H53 109.5 . . ? Si7 C22 H52 109.5 . . ? H53 C22 H52 109.5 . . ? Si7 C22 H54 109.5 . . ? H53 C22 H54 109.5 . . ? H52 C22 H54 109.5 . . ? C25 C23 C24 108.7(2) . . ? C25 C23 Si7 111.17(16) . . ? C24 C23 Si7 113.28(17) . . ? C25 C23 H55 107.8 . . ? C24 C23 H55 107.8 . . ? Si7 C23 H55 107.8 . . ? C23 C24 H57 109.5 . . ? C23 C24 H58 109.5 . . ? H57 C24 H58 109.5 . . ? C23 C24 H56 109.5 . . ? H57 C24 H56 109.5 . . ? H58 C24 H56 109.5 . . ? C23 C25 H60 109.5 . . ? C23 C25 H61 109.5 . . ? H60 C25 H61 109.5 . . ? C23 C25 H59 109.5 . . ? H60 C25 H59 109.5 . . ? H61 C25 H59 109.5 . . ? C28 C26 C27 109.1(2) . . ? C28 C26 Si7 114.92(17) . . ? C27 C26 Si7 112.73(16) . . ? C28 C26 H62 106.5 . . ? C27 C26 H62 106.5 . . ? Si7 C26 H62 106.5 . . ? C26 C27 H64 109.5 . . ? C26 C27 H65 109.5 . . ? H64 C27 H65 109.5 . . ? C26 C27 H63 109.5 . . ? H64 C27 H63 109.5 . . ? H65 C27 H63 109.5 . . ? C26 C28 H66 109.5 . . ? C26 C28 H67 109.5 . . ? H66 C28 H67 109.5 . . ? C26 C28 H68 109.5 . . ? H66 C28 H68 109.5 . . ? H67 C28 H68 109.5 . . ? Si8 C29 H69 109.5 . . ? Si8 C29 H70 109.5 . . ? H69 C29 H70 109.5 . . ? Si8 C29 H71 109.5 . . ? H69 C29 H71 109.5 . . ? H70 C29 H71 109.5 . . ? C32 C30 C31 110.2(2) . . ? C32 C30 Si8 113.60(17) . . ? C31 C30 Si8 114.73(16) . . ? C32 C30 H72 105.8 . . ? C31 C30 H72 105.8 . . ? Si8 C30 H72 105.8 . . ? C30 C31 H73 109.5 . . ? C30 C31 H76 109.5 . . ? H73 C31 H76 109.5 . . ? C30 C31 H74 109.5 . . ? H73 C31 H74 109.5 . . ? H76 C31 H74 109.5 . . ? C30 C32 H77 109.5 . . ? C30 C32 H75 109.5 . . ? H77 C32 H75 109.5 . . ? C30 C32 H78 109.5 . . ? H77 C32 H78 109.5 . . ? H75 C32 H78 109.5 . . ? C34 C33 C35 108.8(2) . . ? C34 C33 Si8 112.38(17) . . ? C35 C33 Si8 111.48(16) . . ? C34 C33 H79 108.0 . . ? C35 C33 H79 108.0 . . ? Si8 C33 H79 108.0 . . ? C33 C34 H80 109.5 . . ? C33 C34 H82 109.5 . . ? H80 C34 H82 109.5 . . ? C33 C34 H81 109.5 . . ? H80 C34 H81 109.5 . . ? H82 C34 H81 109.5 . . ? C33 C35 H85 109.5 . . ? C33 C35 H83 109.5 . . ? H85 C35 H83 109.5 . . ? C33 C35 H84 109.5 . . ? H85 C35 H84 109.5 . . ? H83 C35 H84 109.5 . . ? C37 C36 C38 109.6(2) . . ? C37 C36 Si9 114.02(16) . . ? C38 C36 Si9 112.50(17) . . ? C37 C36 H86 106.7 . . ? C38 C36 H86 106.7 . . ? Si9 C36 H86 106.7 . . ? C36 C37 H87 109.5 . . ? C36 C37 H88 109.5 . . ? H87 C37 H88 109.5 . . ? C36 C37 H89 109.5 . . ? H87 C37 H89 109.5 . . ? H88 C37 H89 109.5 . . ? C36 C38 H90 109.5 . . ? C36 C38 H92 109.5 . . ? H90 C38 H92 109.5 . . ? C36 C38 H91 109.5 . . ? H90 C38 H91 109.5 . . ? H92 C38 H91 109.5 . . ? C41 C39 C40 109.03(19) . . ? C41 C39 Si9 111.68(16) . . ? C40 C39 Si9 111.71(15) . . ? C41 C39 H93 108.1 . . ? C40 C39 H93 108.1 . . ? Si9 C39 H93 108.1 . . ? C39 C40 H94 109.5 . . ? C39 C40 H96 109.5 . . ? H94 C40 H96 109.5 . . ? C39 C40 H95 109.5 . . ? H94 C40 H95 109.5 . . ? H96 C40 H95 109.5 . . ? C39 C41 H97 109.5 . . ? C39 C41 H98 109.5 . . ? H97 C41 H98 109.5 . . ? C39 C41 H99 109.5 . . ? H97 C41 H99 109.5 . . ? H98 C41 H99 109.5 . . ? Si9 C42 H100 109.5 . . ? Si9 C42 H102 109.5 . . ? H100 C42 H102 109.5 . . ? Si9 C42 H101 109.5 . . ? H100 C42 H101 109.5 . . ? H102 C42 H101 109.5 . . ? Si13 C43 H103 109.5 . . ? Si13 C43 H105 109.5 . . ? H103 C43 H105 109.5 . . ? Si13 C43 H104 109.5 . . ? H103 C43 H104 109.5 . . ? H105 C43 H104 109.5 . . ? C46 C44 C45 110.51(19) . . ? C46 C44 Si13 112.93(15) . . ? C45 C44 Si13 116.28(15) . . ? C46 C44 H106 105.4 . . ? C45 C44 H106 105.4 . . ? Si13 C44 H106 105.4 . . ? C44 C45 H109 109.5 . . ? C44 C45 H107 109.5 . . ? H109 C45 H107 109.5 . . ? C44 C45 H108 109.5 . . ? H109 C45 H108 109.5 . . ? H107 C45 H108 109.5 . . ? C44 C46 H110 109.5 . . ? C44 C46 H112 109.5 . . ? H110 C46 H112 109.5 . . ? C44 C46 H111 109.5 . . ? H110 C46 H111 109.5 . . ? H112 C46 H111 109.5 . . ? C48 C47 C56 108.55(19) . . ? C48 C47 Si13 112.54(17) . . ? C56 C47 Si13 112.17(17) . . ? C48 C47 H113 107.8 . . ? C56 C47 H113 107.8 . . ? Si13 C47 H113 107.8 . . ? C47 C48 H116 109.5 . . ? C47 C48 H114 109.5 . . ? H116 C48 H114 109.5 . . ? C47 C48 H115 109.5 . . ? H116 C48 H115 109.5 . . ? H114 C48 H115 109.5 . . ? Si14 C49 H118 109.5 . . ? Si14 C49 H119 109.5 . . ? H118 C49 H119 109.5 . . ? Si14 C49 H117 109.5 . . ? H118 C49 H117 109.5 . . ? H119 C49 H117 109.5 . . ? C51 C50 C52 109.45(19) . . ? C51 C50 Si14 110.73(16) . . ? C52 C50 Si14 112.39(15) . . ? C51 C50 H120 108.0 . . ? C52 C50 H120 108.0 . . ? Si14 C50 H120 108.0 . . ? C50 C51 H122 109.5 . . ? C50 C51 H123 109.5 . . ? H122 C51 H123 109.5 . . ? C50 C51 H121 109.5 . . ? H122 C51 H121 109.5 . . ? H123 C51 H121 109.5 . . ? C50 C52 H124 109.5 . . ? C50 C52 H126 109.5 . . ? H124 C52 H126 109.5 . . ? C50 C52 H125 109.5 . . ? H124 C52 H125 109.5 . . ? H126 C52 H125 109.5 . . ? C55 C53 C54 109.40(19) . . ? C55 C53 Si14 113.63(16) . . ? C54 C53 Si14 113.29(15) . . ? C55 C53 H127 106.7 . . ? C54 C53 H127 106.7 . . ? Si14 C53 H127 106.7 . . ? C53 C54 H128 109.5 . . ? C53 C54 H130 109.5 . . ? H128 C54 H130 109.5 . . ? C53 C54 H129 109.5 . . ? H128 C54 H129 109.5 . . ? H130 C54 H129 109.5 . . ? C53 C55 H132 109.5 . . ? C53 C55 H131 109.5 . . ? H132 C55 H131 109.5 . . ? C53 C55 H133 109.5 . . ? H132 C55 H133 109.5 . . ? H131 C55 H133 109.5 . . ? C47 C56 H134 109.5 . . ? C47 C56 H136 109.5 . . ? H134 C56 H136 109.5 . . ? C47 C56 H135 109.5 . . ? H134 C56 H135 109.5 . . ? H136 C56 H135 109.5 . . ? Si15 C57 H138 109.5 . . ? Si15 C57 H139 109.5 . . ? H138 C57 H139 109.5 . . ? Si15 C57 H137 109.5 . . ? H138 C57 H137 109.5 . . ? H139 C57 H137 109.5 . . ? C60 C58 C59 109.5(2) . . ? C60 C58 Si15 111.29(16) . . ? C59 C58 Si15 112.08(17) . . ? C60 C58 H140 107.9 . . ? C59 C58 H140 107.9 . . ? Si15 C58 H140 107.9 . . ? C58 C59 H142 109.5 . . ? C58 C59 H143 109.5 . . ? H142 C59 H143 109.5 . . ? C58 C59 H141 109.5 . . ? H142 C59 H141 109.5 . . ? H143 C59 H141 109.5 . . ? C58 C60 H144 109.5 . . ? C58 C60 H146 109.5 . . ? H144 C60 H146 109.5 . . ? C58 C60 H145 109.5 . . ? H144 C60 H145 109.5 . . ? H146 C60 H145 109.5 . . ? C63 C61 C62 109.84(19) . . ? C63 C61 Si15 113.58(16) . . ? C62 C61 Si15 115.74(18) . . ? C63 C61 H147 105.6 . . ? C62 C61 H147 105.6 . . ? Si15 C61 H147 105.6 . . ? C61 C62 H150 109.5 . . ? C61 C62 H149 109.5 . . ? H150 C62 H149 109.5 . . ? C61 C62 H148 109.5 . . ? H150 C62 H148 109.5 . . ? H149 C62 H148 109.5 . . ? C61 C63 H153 109.5 . . ? C61 C63 H152 109.5 . . ? H153 C63 H152 109.5 . . ? C61 C63 H151 109.5 . . ? H153 C63 H151 109.5 . . ? H152 C63 H151 109.5 . . ? Si16 C64 H154 109.5 . . ? Si16 C64 H156 109.5 . . ? H154 C64 H156 109.5 . . ? Si16 C64 H155 109.5 . . ? H154 C64 H155 109.5 . . ? H156 C64 H155 109.5 . . ? C67 C65 C66 109.3(2) . . ? C67 C65 Si16 111.55(15) . . ? C66 C65 Si16 111.56(17) . . ? C67 C65 H157 108.1 . . ? C66 C65 H157 108.1 . . ? Si16 C65 H157 108.1 . . ? C65 C66 H158 109.5 . . ? C65 C66 H160 109.5 . . ? H158 C66 H160 109.5 . . ? C65 C66 H159 109.5 . . ? H158 C66 H159 109.5 . . ? H160 C66 H159 109.5 . . ? C65 C67 H162 109.5 . . ? C65 C67 H161 109.5 . . ? H162 C67 H161 109.5 . . ? C65 C67 H163 109.5 . . ? H162 C67 H163 109.5 . . ? H161 C67 H163 109.5 . . ? C70 C68 C69 108.85(18) . . ? C70 C68 Si16 114.82(16) . . ? C69 C68 Si16 112.71(16) . . ? C70 C68 H164 106.6 . . ? C69 C68 H164 106.6 . . ? Si16 C68 H164 106.6 . . ? C68 C69 H167 109.5 . . ? C68 C69 H165 109.5 . . ? H167 C69 H165 109.5 . . ? C68 C69 H166 109.5 . . ? H167 C69 H166 109.5 . . ? H165 C69 H166 109.5 . . ? C68 C70 H168 109.5 . . ? C68 C70 H170 109.5 . . ? H168 C70 H170 109.5 . . ? C68 C70 H169 109.5 . . ? H168 C70 H169 109.5 . . ? H170 C70 H169 109.5 . . ? Si17 C71 H173 109.5 . . ? Si17 C71 H172 109.5 . . ? H173 C71 H172 109.5 . . ? Si17 C71 H171 109.5 . . ? H173 C71 H171 109.5 . . ? H172 C71 H171 109.5 . . ? C73 C72 C74 108.7(2) . . ? C73 C72 Si17 113.11(18) . . ? C74 C72 Si17 111.54(15) . . ? C73 C72 H174 107.7 . . ? C74 C72 H174 107.7 . . ? Si17 C72 H174 107.7 . . ? C72 C73 H176 109.5 . . ? C72 C73 H177 109.5 . . ? H176 C73 H177 109.5 . . ? C72 C73 H175 109.5 . . ? H176 C73 H175 109.5 . . ? H177 C73 H175 109.5 . . ? C72 C74 H179 109.5 . . ? C72 C74 H178 109.5 . . ? H179 C74 H178 109.5 . . ? C72 C74 H180 109.5 . . ? H179 C74 H180 109.5 . . ? H178 C74 H180 109.5 . . ? C77 C75 C76 109.4(2) . . ? C77 C75 Si17 115.13(16) . . ? C76 C75 Si17 114.85(17) . . ? C77 C75 H181 105.5 . . ? C76 C75 H181 105.5 . . ? Si17 C75 H181 105.5 . . ? C75 C76 H183 109.5 . . ? C75 C76 H184 109.5 . . ? H183 C76 H184 109.5 . . ? C75 C76 H182 109.5 . . ? H183 C76 H182 109.5 . . ? H184 C76 H182 109.5 . . ? C75 C77 H187 109.5 . . ? C75 C77 H186 109.5 . . ? H187 C77 H186 109.5 . . ? C75 C77 H185 109.5 . . ? H187 C77 H185 109.5 . . ? H186 C77 H185 109.5 . . ? Si18 C78 H190 109.5 . . ? Si18 C78 H188 109.5 . . ? H190 C78 H188 109.5 . . ? Si18 C78 H189 109.5 . . ? H190 C78 H189 109.5 . . ? H188 C78 H189 109.5 . . ? C81 C79 C80 109.79(19) . . ? C81 C79 Si18 114.00(16) . . ? C80 C79 Si18 112.20(15) . . ? C81 C79 H191 106.8 . . ? C80 C79 H191 106.8 . . ? Si18 C79 H191 106.8 . . ? C79 C80 H194 109.5 . . ? C79 C80 H193 109.5 . . ? H194 C80 H193 109.5 . . ? C79 C80 H192 109.5 . . ? H194 C80 H192 109.5 . . ? H193 C80 H192 109.5 . . ? C79 C81 H197 109.5 . . ? C79 C81 H196 109.5 . . ? H197 C81 H196 109.5 . . ? C79 C81 H195 109.5 . . ? H197 C81 H195 109.5 . . ? H196 C81 H195 109.5 . . ? C83 C82 C84 108.4(2) . . ? C83 C82 Si18 110.13(16) . . ? C84 C82 Si18 113.23(16) . . ? C83 C82 H198 108.3 . . ? C84 C82 H198 108.3 . . ? Si18 C82 H198 108.3 . . ? C82 C83 H201 109.5 . . ? C82 C83 H200 109.5 . . ? H201 C83 H200 109.5 . . ? C82 C83 H199 109.5 . . ? H201 C83 H199 109.5 . . ? H200 C83 H199 109.5 . . ? C82 C84 H203 109.5 . . ? C82 C84 H204 109.5 . . ? H203 C84 H204 109.5 . . ? C82 C84 H202 109.5 . . ? H203 C84 H202 109.5 . . ? H204 C84 H202 109.5 . . ? _diffrn_measured_fraction_theta_max 0.891 _diffrn_reflns_theta_full 31.00 _diffrn_measured_fraction_theta_full 0.891 _refine_diff_density_max 0.416 _refine_diff_density_min -0.353 _refine_diff_density_rms 0.064 #===END