#------------------------------------------------------------------------------ #$Date: 2014-07-12 01:16:09 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120081 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/30/69/4306959.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4306959 loop_ _publ_author_name 'Konstantin Yu. Dorogov' 'Muhammed Yousufuddin' 'Nam-Nhat Ho' 'Andrei V. Churakov' 'Lyudmila G. Kuzmina' 'Arthur J. Schultz' 'Sax A. Mason' 'Judith A. K. Howard' 'Dmitry A. Lemenovskii' 'Robert Bau' 'Georgii I. Nikonov' _publ_contact_author ; Dr Georgii I. Nikonov Chemistry Department, Brock University, 500 Glenridge Ave., St Catharines, L2S 3A1, ON, Canada ; _publ_contact_author_email gnikonov@brocku.ca _publ_section_title ; Syntheses and Structures of Asymmetric Bis(silyl) Niobocene Hydrides ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 147 _journal_page_last 160 _journal_volume 46 _journal_year 2007 _chemical_formula_sum 'C15 H26 I Nb Si2' _chemical_formula_weight 482.35 _chemical_name_common ; (dimethyliodosilyl)(trimethylsilyl)niobocene hydrid ; _chemical_name_systematic ; bis(cyclopentadienyl)(dimethyliodosilyl) (trimethylsilyl)(hydrido) niobium (V) ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 101.7380(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 13.7575(4) _cell_length_b 8.2799(2) _cell_length_c 16.7677(5) _cell_measurement_reflns_used 8301 _cell_measurement_temperature 123(2) _cell_measurement_theta_max 2.963 _cell_measurement_theta_min 2.481 _cell_volume 1870.08(9) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 123(2) _diffrn_measured_fraction_theta_full 0.966 _diffrn_measured_fraction_theta_max 0.966 _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0222 _diffrn_reflns_av_sigmaI/netI 0.0273 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 11895 _diffrn_reflns_theta_full 29.00 _diffrn_reflns_theta_max 29.00 _diffrn_reflns_theta_min 2.48 _exptl_absorpt_coefficient_mu 2.410 _exptl_absorpt_correction_T_max 0.7290 _exptl_absorpt_correction_T_min 0.5730 _exptl_crystal_density_diffrn 1.713 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 952 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.14 _refine_diff_density_max 0.681 _refine_diff_density_min -0.787 _refine_diff_density_rms 0.083 _refine_ls_extinction_coef 0.00010(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 277 _refine_ls_number_reflns 4806 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.0306 _refine_ls_R_factor_gt 0.0240 _refine_ls_shift/su_max 0.016 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+1.0704P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0528 _refine_ls_wR_factor_ref 0.0547 _reflns_number_gt 4208 _reflns_number_total 4806 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ic061314bsi20060716_084620_05.cif _[local]_cod_data_source_block 5d _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4306959 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 Nb1 Nb -0.212676(14) 0.90638(2) 0.319332(11) 0.01542(5) Uani 1 1 d . . . I I 0.103333(13) 0.49186(2) 0.404749(10) 0.03313(6) Uani 1 1 d . . . Si1 Si -0.23866(5) 1.05756(7) 0.18196(4) 0.02067(13) Uani 1 1 d . . . Si2 Si -0.36525(5) 0.98838(7) 0.38655(4) 0.02042(13) Uani 1 1 d . . . C1 C -0.23806(19) 0.7018(3) 0.21554(15) 0.0249(5) Uani 1 1 d . . . C2 C -0.16276(19) 0.6482(3) 0.27936(16) 0.0257(5) Uani 1 1 d . . . C3 C -0.20440(19) 0.6238(3) 0.34902(16) 0.0253(5) Uani 1 1 d . . . C4 C -0.30616(18) 0.6641(3) 0.32860(15) 0.0246(5) Uani 1 1 d . . . C5 C -0.32660(18) 0.7151(3) 0.24572(15) 0.0244(5) Uani 1 1 d . . . C6 C -0.14854(18) 1.0546(3) 0.44183(15) 0.0265(5) Uani 1 1 d . . . C7 C -0.08663(18) 0.9199(3) 0.43952(16) 0.0288(5) Uani 1 1 d . . . C8 C -0.03962(18) 0.9386(3) 0.37257(17) 0.0301(5) Uani 1 1 d . . . C9 C -0.07234(18) 1.0841(3) 0.33290(16) 0.0273(5) Uani 1 1 d . . . C10 C -0.14096(17) 1.1563(3) 0.37521(15) 0.0242(5) Uani 1 1 d . . . C11 C -0.3613(3) 0.8966(4) 0.49125(18) 0.0357(6) Uani 1 1 d . . . C12 C -0.48995(19) 0.9251(3) 0.32451(18) 0.0293(5) Uani 1 1 d . . . C13 C -0.3795(2) 1.2137(3) 0.39997(17) 0.0290(5) Uani 1 1 d . . . C14 C -0.3552(2) 1.0155(3) 0.10356(16) 0.0293(5) Uani 1 1 d . . . C15 C -0.2276(2) 1.2839(3) 0.18275(18) 0.0302(5) Uani 1 1 d . . . H1 H -0.307(2) 1.030(3) 0.2751(18) 0.035(8) Uiso 1 1 d . . . H1A H -0.2309(18) 0.718(3) 0.1656(16) 0.019(6) Uiso 1 1 d . . . H2A H -0.098(2) 0.628(4) 0.2751(19) 0.041(8) Uiso 1 1 d . . . H3A H -0.172(2) 0.585(3) 0.4008(17) 0.027(7) Uiso 1 1 d . . . H4A H -0.351(2) 0.655(4) 0.3617(18) 0.034(8) Uiso 1 1 d . . . H5A H -0.3878(19) 0.747(3) 0.2175(15) 0.018(6) Uiso 1 1 d . . . H6A H -0.181(2) 1.078(3) 0.4835(18) 0.030(7) Uiso 1 1 d . . . H7A H -0.079(2) 0.841(4) 0.4740(18) 0.031(8) Uiso 1 1 d . . . H8A H 0.003(2) 0.868(3) 0.3582(17) 0.028(7) Uiso 1 1 d . . . H9A H -0.056(2) 1.125(3) 0.2898(18) 0.029(7) Uiso 1 1 d . . . H10A H -0.1720(18) 1.251(3) 0.3653(15) 0.015(6) Uiso 1 1 d . . . H11A H -0.416(4) 0.916(6) 0.509(3) 0.106(18) Uiso 1 1 d . . . H11B H -0.314(4) 0.917(6) 0.525(3) 0.105(19) Uiso 1 1 d . . . H11C H -0.362(3) 0.792(6) 0.488(3) 0.089(15) Uiso 1 1 d . . . H12A H -0.544(3) 0.962(4) 0.349(2) 0.049(10) Uiso 1 1 d . . . H12B H -0.500(2) 0.812(4) 0.3189(19) 0.043(9) Uiso 1 1 d . . . H12C H -0.501(2) 0.965(3) 0.2705(19) 0.033(8) Uiso 1 1 d . . . H13A H -0.436(2) 1.237(3) 0.4271(18) 0.035(8) Uiso 1 1 d . . . H13B H -0.390(2) 1.263(4) 0.3504(19) 0.034(8) Uiso 1 1 d . . . H13C H -0.324(2) 1.260(4) 0.4348(18) 0.036(8) Uiso 1 1 d . . . H14A H -0.356(2) 1.071(4) 0.0514(19) 0.035(8) Uiso 1 1 d . . . H14B H -0.410(3) 1.049(4) 0.124(2) 0.059(11) Uiso 1 1 d . . . H14C H -0.368(2) 0.911(4) 0.0943(19) 0.039(8) Uiso 1 1 d . . . H15A H -0.240(3) 1.327(4) 0.127(2) 0.056(10) Uiso 1 1 d . . . H15B H -0.166(2) 1.324(4) 0.2112(18) 0.037(8) Uiso 1 1 d . . . H15C H -0.274(2) 1.332(4) 0.209(2) 0.043(9) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Nb1 0.01504(9) 0.01418(9) 0.01625(9) -0.00263(7) 0.00134(7) -0.00195(7) I 0.03675(10) 0.03728(10) 0.02930(10) 0.00848(7) 0.01598(8) 0.00582(7) Si1 0.0270(3) 0.0162(3) 0.0196(3) -0.0009(2) 0.0065(3) -0.0021(2) Si2 0.0188(3) 0.0233(3) 0.0195(3) 0.0015(2) 0.0049(2) 0.0009(2) C1 0.0354(13) 0.0154(10) 0.0227(11) -0.0061(8) 0.0034(10) -0.0042(9) C2 0.0266(12) 0.0163(10) 0.0337(13) -0.0072(9) 0.0046(10) 0.0015(9) C3 0.0314(13) 0.0137(10) 0.0277(12) 0.0005(8) -0.0017(10) 0.0015(9) C4 0.0272(12) 0.0158(10) 0.0301(12) 0.0009(9) 0.0044(10) -0.0053(9) C5 0.0240(11) 0.0164(10) 0.0285(12) -0.0023(8) -0.0052(10) -0.0041(9) C6 0.0218(11) 0.0332(13) 0.0224(11) -0.0129(10) -0.0002(9) -0.0069(9) C7 0.0229(12) 0.0310(13) 0.0266(12) -0.0045(10) -0.0085(10) -0.0043(10) C8 0.0151(10) 0.0332(13) 0.0386(14) -0.0149(11) -0.0023(10) -0.0018(10) C9 0.0214(11) 0.0298(12) 0.0313(13) -0.0101(10) 0.0065(10) -0.0117(10) C10 0.0221(11) 0.0189(10) 0.0301(12) -0.0103(9) 0.0023(10) -0.0064(9) C11 0.0384(16) 0.0442(17) 0.0259(13) 0.0093(12) 0.0099(13) 0.0008(13) C12 0.0205(11) 0.0312(13) 0.0352(14) 0.0033(11) 0.0035(11) 0.0014(10) C13 0.0315(13) 0.0280(12) 0.0294(13) -0.0044(10) 0.0107(12) 0.0048(10) C14 0.0345(14) 0.0292(13) 0.0212(12) 0.0034(10) -0.0014(11) -0.0001(11) C15 0.0420(15) 0.0183(11) 0.0328(14) 0.0004(10) 0.0138(13) -0.0045(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C7 Nb1 C8 34.55(9) . . ? C7 Nb1 C2 94.49(9) . . ? C8 Nb1 C2 83.26(9) . . ? C7 Nb1 C5 139.27(9) . . ? C8 Nb1 C5 140.28(9) . . ? C2 Nb1 C5 57.04(8) . . ? C7 Nb1 C3 82.76(9) . . ? C8 Nb1 C3 91.72(9) . . ? C2 Nb1 C3 34.52(9) . . ? C5 Nb1 C3 57.10(8) . . ? C7 Nb1 C10 57.16(9) . . ? C8 Nb1 C10 57.09(9) . . ? C2 Nb1 C10 139.85(8) . . ? C5 Nb1 C10 161.52(8) . . ? C3 Nb1 C10 139.87(9) . . ? C7 Nb1 C9 57.15(9) . . ? C8 Nb1 C9 34.17(9) . . ? C2 Nb1 C9 107.72(9) . . ? C5 Nb1 C9 152.38(9) . . ? C3 Nb1 C9 125.24(9) . . ? C10 Nb1 C9 34.47(8) . . ? C7 Nb1 C6 34.28(9) . . ? C8 Nb1 C6 57.10(9) . . ? C2 Nb1 C6 128.49(9) . . ? C5 Nb1 C6 150.40(9) . . ? C3 Nb1 C6 109.18(9) . . ? C10 Nb1 C6 34.40(9) . . ? C9 Nb1 C6 57.13(9) . . ? C7 Nb1 C1 128.33(9) . . ? C8 Nb1 C1 109.72(9) . . ? C2 Nb1 C1 34.06(8) . . ? C5 Nb1 C1 34.37(8) . . ? C3 Nb1 C1 56.94(8) . . ? C10 Nb1 C1 151.46(8) . . ? C9 Nb1 C1 119.75(8) . . ? C6 Nb1 C1 162.53(9) . . ? C7 Nb1 C4 106.96(9) . . ? C8 Nb1 C4 125.19(9) . . ? C2 Nb1 C4 57.20(9) . . ? C5 Nb1 C4 34.58(8) . . ? C3 Nb1 C4 34.25(8) . . ? C10 Nb1 C4 151.28(9) . . ? C9 Nb1 C4 159.28(9) . . ? C6 Nb1 C4 118.64(9) . . ? C1 Nb1 C4 57.18(9) . . ? C7 Nb1 Si1 132.67(7) . . ? C8 Nb1 Si1 103.09(7) . . ? C2 Nb1 Si1 100.34(6) . . ? C5 Nb1 Si1 84.44(6) . . ? C3 Nb1 Si1 130.73(6) . . ? C10 Nb1 Si1 84.35(6) . . ? C9 Nb1 Si1 75.53(7) . . ? C6 Nb1 Si1 118.39(7) . . ? C1 Nb1 Si1 73.87(6) . . ? C4 Nb1 Si1 118.90(6) . . ? C7 Nb1 Si2 97.52(7) . . ? C8 Nb1 Si2 128.78(7) . . ? C2 Nb1 Si2 130.12(6) . . ? C5 Nb1 Si2 84.08(6) . . ? C3 Nb1 Si2 99.76(6) . . ? C10 Nb1 Si2 84.94(6) . . ? C9 Nb1 Si2 119.41(6) . . ? C6 Nb1 Si2 72.06(6) . . ? C1 Nb1 Si2 118.37(6) . . ? C4 Nb1 Si2 72.99(6) . . ? Si1 Nb1 Si2 106.01(2) . . ? C7 Nb1 H1 134.5(10) . . ? C8 Nb1 H1 135.4(10) . . ? C2 Nb1 H1 131.0(10) . . ? C5 Nb1 H1 79.1(10) . . ? C3 Nb1 H1 132.9(10) . . ? C10 Nb1 H1 82.4(10) . . ? C9 Nb1 H1 101.5(10) . . ? C6 Nb1 H1 100.4(10) . . ? C1 Nb1 H1 97.1(10) . . ? C4 Nb1 H1 99.2(10) . . ? Si1 Nb1 H1 50.5(10) . . ? Si2 Nb1 H1 55.6(10) . . ? C15 Si1 C14 104.17(13) . . ? C15 Si1 Nb1 118.73(9) . . ? C14 Si1 Nb1 118.40(9) . . ? C15 Si1 I 98.30(9) . 2 ? C14 Si1 I 99.95(9) . 2 ? Nb1 Si1 I 113.96(2) . 2 ? C12 Si2 C13 103.55(13) . . ? C12 Si2 C11 104.42(14) . . ? C13 Si2 C11 105.53(14) . . ? C12 Si2 Nb1 113.66(9) . . ? C13 Si2 Nb1 114.25(9) . . ? C11 Si2 Nb1 114.30(11) . . ? C2 C1 C5 107.9(2) . . ? C2 C1 Nb1 72.21(13) . . ? C5 C1 Nb1 72.23(13) . . ? C2 C1 H1A 124.8(17) . . ? C5 C1 H1A 127.2(17) . . ? Nb1 C1 H1A 124.1(17) . . ? C1 C2 C3 108.4(2) . . ? C1 C2 Nb1 73.73(13) . . ? C3 C2 Nb1 73.02(13) . . ? C1 C2 H2A 125(2) . . ? C3 C2 H2A 127(2) . . ? Nb1 C2 H2A 122(2) . . ? C4 C3 C2 108.3(2) . . ? C4 C3 Nb1 73.43(13) . . ? C2 C3 Nb1 72.46(13) . . ? C4 C3 H3A 124.4(17) . . ? C2 C3 H3A 127.3(17) . . ? Nb1 C3 H3A 121.0(17) . . ? C3 C4 C5 107.2(2) . . ? C3 C4 Nb1 72.32(13) . . ? C5 C4 Nb1 72.05(13) . . ? C3 C4 H4A 126.2(18) . . ? C5 C4 H4A 126.5(18) . . ? Nb1 C4 H4A 122.9(19) . . ? C1 C5 C4 108.2(2) . . ? C1 C5 Nb1 73.40(13) . . ? C4 C5 Nb1 73.37(13) . . ? C1 C5 H5A 127.2(16) . . ? C4 C5 H5A 124.5(16) . . ? Nb1 C5 H5A 121.1(15) . . ? C7 C6 C10 107.8(2) . . ? C7 C6 Nb1 71.98(13) . . ? C10 C6 Nb1 72.72(13) . . ? C7 C6 H6A 125.0(18) . . ? C10 C6 H6A 126.6(18) . . ? Nb1 C6 H6A 127.3(18) . . ? C6 C7 C8 108.2(2) . . ? C6 C7 Nb1 73.74(14) . . ? C8 C7 Nb1 72.83(14) . . ? C6 C7 H7A 125(2) . . ? C8 C7 H7A 127(2) . . ? Nb1 C7 H7A 120(2) . . ? C9 C8 C7 108.4(2) . . ? C9 C8 Nb1 73.68(14) . . ? C7 C8 Nb1 72.62(14) . . ? C9 C8 H8A 126.6(18) . . ? C7 C8 H8A 125.0(18) . . ? Nb1 C8 H8A 119.0(18) . . ? C8 C9 C10 107.8(2) . . ? C8 C9 Nb1 72.15(13) . . ? C10 C9 Nb1 72.68(13) . . ? C8 C9 H9A 128.3(19) . . ? C10 C9 H9A 123.9(19) . . ? Nb1 C9 H9A 119.9(19) . . ? C6 C10 C9 107.8(2) . . ? C6 C10 Nb1 72.89(13) . . ? C9 C10 Nb1 72.85(13) . . ? C6 C10 H10A 124.0(16) . . ? C9 C10 H10A 128.1(16) . . ? Nb1 C10 H10A 122.9(16) . . ? Si2 C11 H11A 112(3) . . ? Si2 C11 H11B 116(4) . . ? H11A C11 H11B 111(5) . . ? Si2 C11 H11C 110(3) . . ? H11A C11 H11C 102(4) . . ? H11B C11 H11C 104(4) . . ? Si2 C12 H12A 112(2) . . ? Si2 C12 H12B 114.9(19) . . ? H12A C12 H12B 105(3) . . ? Si2 C12 H12C 112.7(19) . . ? H12A C12 H12C 107(3) . . ? H12B C12 H12C 105(3) . . ? Si2 C13 H13A 110.9(17) . . ? Si2 C13 H13B 109.5(19) . . ? H13A C13 H13B 109(2) . . ? Si2 C13 H13C 112.4(18) . . ? H13A C13 H13C 104(2) . . ? H13B C13 H13C 110(3) . . ? Si1 C14 H14A 112.7(18) . . ? Si1 C14 H14B 109(2) . . ? H14A C14 H14B 109(3) . . ? Si1 C14 H14C 114(2) . . ? H14A C14 H14C 109(3) . . ? H14B C14 H14C 102(3) . . ? Si1 C15 H15A 111(2) . . ? Si1 C15 H15B 114.6(18) . . ? H15A C15 H15B 108(3) . . ? Si1 C15 H15C 111.5(19) . . ? H15A C15 H15C 107(3) . . ? H15B C15 H15C 104(3) . . ? 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 Nb1 C7 2.379(2) . ? Nb1 C8 2.382(2) . ? Nb1 C2 2.383(2) . ? Nb1 C5 2.388(2) . ? Nb1 C3 2.390(2) . ? Nb1 C10 2.399(2) . ? Nb1 C9 2.401(2) . ? Nb1 C6 2.401(2) . ? Nb1 C1 2.403(2) . ? Nb1 C4 2.405(2) . ? Nb1 Si1 2.5817(7) . ? Nb1 Si2 2.6645(6) . ? Nb1 H1 1.70(3) . ? I Si1 2.6414(6) 2_545 ? Si1 C15 1.880(2) . ? Si1 C14 1.888(3) . ? Si1 I 2.6413(6) 2 ? Si2 C12 1.891(3) . ? Si2 C13 1.894(3) . ? Si2 C11 1.904(3) . ? C1 C2 1.402(3) . ? C1 C5 1.415(4) . ? C1 H1A 0.87(3) . ? C2 C3 1.416(4) . ? C2 H2A 0.92(3) . ? C3 C4 1.412(3) . ? C3 H3A 0.95(3) . ? C4 C5 1.425(3) . ? C4 H4A 0.91(3) . ? C5 H5A 0.92(3) . ? C6 C7 1.409(4) . ? C6 C10 1.419(4) . ? C6 H6A 0.92(3) . ? C7 C8 1.414(4) . ? C7 H7A 0.86(3) . ? C8 C9 1.405(4) . ? C8 H8A 0.89(3) . ? C9 C10 1.423(3) . ? C9 H9A 0.87(3) . ? C10 H10A 0.89(3) . ? C11 H11A 0.88(5) . ? C11 H11B 0.79(6) . ? C11 H11C 0.86(5) . ? C12 H12A 0.97(4) . ? C12 H12B 0.94(3) . ? C12 H12C 0.95(3) . ? C13 H13A 0.99(3) . ? C13 H13B 0.91(3) . ? C13 H13C 0.94(3) . ? C14 H14A 0.99(3) . ? C14 H14B 0.93(4) . ? C14 H14C 0.89(3) . ? C15 H15A 0.98(4) . ? C15 H15B 0.95(3) . ? C15 H15C 0.94(3) . ? _journal_paper_doi 10.1021/ic061314b