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' #===================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name 'Dr Andrew Hughes' _publ_contact_author_address ; Department of Chemistry University of Durham University Science Laboratories South Road Durham County Durham DH1 3LE UNITED KINGDOM ; _publ_contact_author_phone '+44 191 3743111' _publ_contact_author_fax '+44 191 3861127' _publ_contact_author_email 'A.K.Hughes@durham.ac.uk' _publ_requested_journal 'Dalton Transactions' #====================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; Synthesis, Structure and Reactivity of 1-(/a/a'-o-haloxylyl)-2-trialkylsilyl-1,2-dicarbaboranes ; loop_ _publ_author_name _publ_author_address 'Batsanov, Andrei S.' ; Department of Chemistry Durham University Durham DH1 3LE UK ; 'Broder, Charlotte K.' ; Department of Chemistry Durham University Durham DH1 3LE UK ; 'Goeta, Andrew E.' ; Department of Chemistry Durham University Durham DH1 3LE UK ; 'Howard, Judith A.K.' ; Department of Chemistry Durham University Durham DH1 3LE UK ; 'Hughes, Andrew K.' ; Department of Chemistry Durham University Durham DH1 3LE UK ; 'Malget, John M.' ; Department of Chemistry Durham University Durham DH1 3LE UK ; _publ_section_title ; Synthesis, Structure and Reactivity of 1-(a-C,a'-halo-o-xylyl)-2-trialkylsilyl-1,2-dicarbaboranes ; _publ_section_references ; Bruker (1998a). SMART-NT V5.0. Data Collection Software. Bruker Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Bruker (1998b). SAINT-NT V5.0. Data Reduction Software. Bruker Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Bruker (1998c). SHELXTL-NT. Version 5.1. Bruker Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Sheldrick, G.M. (1990) Acta Cryst. A46, 467-473 Sheldrick, G.M. (1998). SADABS. Empirical Absorption Correction Program. University of G\"ottingen, Germany. Sheldrick, G.M. (1997) SHELXL-97. Program for the Refinement of Crystal Structures. University of G\"ottingen, Germany. ; #================================================================= data_1a _database_code_CSD 168850 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H33 B10 Cl Si' _chemical_formula_weight 397.06 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' 'B' 'B' 0.0013 0.0007 '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' 'Cl' 'Cl' 0.1484 0.1585 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.4663(15) _cell_length_b 10.056(2) _cell_length_c 16.135(3) _cell_angle_alpha 107.79(3) _cell_angle_beta 91.10(3) _cell_angle_gamma 99.24(3) _cell_volume 1135.5(4) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 967 _cell_measurement_theta_min 5.53 _cell_measurement_theta_max 30.27 _exptl_crystal_description 'Block' _exptl_crystal_colour 'Colourless' _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.34 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.161 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 420 _exptl_absorpt_coefficient_mu 0.222 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens SMART-CCD' _diffrn_measurement_method /w _diffrn_detector_area_resol_mean 'not relevant' _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% 0 _diffrn_reflns_number 14262 _diffrn_reflns_av_R_equivalents 0.0985 _diffrn_reflns_av_sigmaI/netI 0.0750 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 30.25 _reflns_number_total 6087 _reflns_number_gt 5057 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SMART' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _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^)+(0.0633P)^2^+0.3649P] 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 refU _refine_ls_extinction_method none _refine_ls_extinction_coef 'non refined' _refine_ls_number_reflns 6087 _refine_ls_number_parameters 255 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0571 _refine_ls_R_factor_gt 0.0458 _refine_ls_wR_factor_ref 0.1321 _refine_ls_wR_factor_gt 0.1230 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C2 C 1.2467(2) 0.48720(13) 0.69494(9) 0.0160(3) Uani 1 1 d . . . C1 C 1.2399(2) 0.62265(14) 0.78792(9) 0.0164(3) Uani 1 1 d . . . B3 B 1.0814(2) 0.59236(16) 0.70181(11) 0.0188(3) Uani 1 1 d . . . H3 H 0.9329 0.5522 0.7030 0.023 Uiso 1 1 calc R . . B4 B 1.1859(3) 0.76731(16) 0.76467(11) 0.0210(3) Uani 1 1 d . . . H4 H 1.1061 0.8435 0.8072 0.025 Uiso 1 1 calc R . . B5 B 1.4133(3) 0.76142(17) 0.79631(11) 0.0215(3) Uani 1 1 d . . . H5 H 1.4834 0.8337 0.8598 0.026 Uiso 1 1 calc R . . B6 B 1.4486(2) 0.58281(16) 0.75272(11) 0.0191(3) Uani 1 1 d . . . H6 H 1.5403 0.5357 0.7873 0.023 Uiso 1 1 calc R . . B7 B 1.2007(3) 0.54008(17) 0.60543(11) 0.0207(3) Uani 1 1 d . . . H7 H 1.1309 0.4656 0.5425 0.025 Uiso 1 1 calc R . . B8 B 1.1621(2) 0.71841(13) 0.64842(8) 0.0234(3) Uani 1 1 d R . . H8 H 1.0666 0.7623 0.6137 0.028 Uiso 1 1 calc R . . B9 B 1.3691(3) 0.82421(17) 0.70728(12) 0.0243(4) Uani 1 1 d . . . H9 H 1.4102 0.9383 0.7113 0.029 Uiso 1 1 calc R . . B10 B 1.5342(3) 0.71015(18) 0.70073(12) 0.0241(3) Uani 1 1 d . . . H10 H 1.6835 0.7488 0.7009 0.029 Uiso 1 1 calc R . . B11 B 1.4281(3) 0.53589(17) 0.63730(11) 0.0209(3) Uani 1 1 d . . . H11 H 1.5077 0.4590 0.5952 0.025 Uiso 1 1 calc R . . B12 B 1.3783(2) 0.68424(13) 0.60859(8) 0.0247(4) Uani 1 1 d . . . H12 H 1.4252 0.7064 0.5478 0.030 Uiso 1 1 calc R . . Si1 Si 1.18151(6) 0.28622(4) 0.68706(3) 0.01668(11) Uani 1 1 d . . . C3 C 1.3025(2) 0.19171(16) 0.59230(11) 0.0255(3) Uani 1 1 d . . . H3A H 1.2722 0.0892 0.5820 0.038 Uiso 1 1 calc R . . H3B H 1.4341 0.2228 0.6051 0.038 Uiso 1 1 calc R . . H3C H 1.2646 0.2136 0.5402 0.038 Uiso 1 1 calc R . . C4 C 1.2728(2) 0.25525(15) 0.78763(11) 0.0247(3) Uani 1 1 d . . . H4A H 1.2828 0.1550 0.7744 0.037 Uiso 1 1 calc R . . H4B H 1.1901 0.2805 0.8341 0.037 Uiso 1 1 calc R . . H4C H 1.3932 0.3141 0.8068 0.037 Uiso 1 1 calc R . . C5 C 0.9277(2) 0.21095(14) 0.66656(10) 0.0198(3) Uani 1 1 d . . . C6 C 0.8125(2) 0.27310(16) 0.74303(11) 0.0246(3) Uani 1 1 d . . . H6A H 0.6903 0.2157 0.7331 0.037 Uiso 1 1 calc R . . H6B H 0.8039 0.3709 0.7467 0.037 Uiso 1 1 calc R . . H6C H 0.8705 0.2720 0.7978 0.037 Uiso 1 1 calc R . . C7 C 0.8468(2) 0.22370(17) 0.58173(11) 0.0264(3) Uani 1 1 d . . . H7A H 0.7244 0.1667 0.5674 0.040 Uiso 1 1 calc R . . H7B H 0.9243 0.1893 0.5342 0.040 Uiso 1 1 calc R . . H7C H 0.8402 0.3232 0.5894 0.040 Uiso 1 1 calc R . . C8 C 0.9126(3) 0.04976(16) 0.65556(12) 0.0287(4) Uani 1 1 d . . . H8A H 0.7842 0.0047 0.6465 0.043 Uiso 1 1 calc R . . H8B H 0.9669 0.0384 0.7082 0.043 Uiso 1 1 calc R . . H8C H 0.9773 0.0050 0.6051 0.043 Uiso 1 1 calc R . . C11 C 1.1763(2) 0.58246(14) 0.86916(9) 0.0184(3) Uani 1 1 d . . . H11A H 1.0512 0.5272 0.8553 0.022 Uiso 1 1 calc R . . H11B H 1.2560 0.5202 0.8817 0.022 Uiso 1 1 calc R . . C12 C 1.1775(2) 0.70832(14) 0.95080(9) 0.0175(3) Uani 1 1 d . . . C13 C 1.3379(2) 0.76251(15) 1.00489(10) 0.0212(3) Uani 1 1 d . . . H13 H 1.4426 0.7203 0.9895 0.025 Uiso 1 1 calc R . . C14 C 1.3475(2) 0.87710(15) 1.08086(10) 0.0234(3) Uani 1 1 d . . . H14 H 1.4582 0.9132 1.1165 0.028 Uiso 1 1 calc R . . C15 C 1.1936(3) 0.93850(15) 1.10424(10) 0.0252(3) Uani 1 1 d . . . H15 H 1.1996 1.0179 1.1553 0.030 Uiso 1 1 calc R . . C16 C 1.0323(2) 0.88342(15) 1.05285(10) 0.0228(3) Uani 1 1 d . . . H16 H 0.9270 0.9241 1.0698 0.027 Uiso 1 1 calc R . . C17 C 1.0214(2) 0.76824(14) 0.97589(9) 0.0175(3) Uani 1 1 d . . . C18 C 0.8412(2) 0.71024(15) 0.92490(11) 0.0222(3) Uani 1 1 d . . . H18A H 0.8590 0.6843 0.8617 0.027 Uiso 1 1 calc R . . H18B H 0.7629 0.7836 0.9389 0.027 Uiso 1 1 calc R . . Cl1 Cl 0.73053(5) 0.55419(4) 0.95126(2) 0.02408(11) Uani 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 C2 0.0196(7) 0.0141(5) 0.0142(6) 0.0024(5) 0.0026(5) 0.0069(5) C1 0.0213(7) 0.0130(5) 0.0154(6) 0.0037(5) 0.0038(5) 0.0061(5) B3 0.0234(8) 0.0183(7) 0.0172(7) 0.0059(6) 0.0033(6) 0.0099(6) B4 0.0301(9) 0.0143(6) 0.0216(8) 0.0074(6) 0.0076(7) 0.0086(6) B5 0.0281(9) 0.0158(6) 0.0195(7) 0.0047(6) 0.0044(6) 0.0022(6) B6 0.0196(8) 0.0171(7) 0.0202(7) 0.0047(6) 0.0031(6) 0.0040(5) B7 0.0282(9) 0.0200(7) 0.0156(7) 0.0055(6) 0.0036(6) 0.0083(6) B8 0.0338(10) 0.0199(7) 0.0212(8) 0.0095(6) 0.0061(7) 0.0115(6) B9 0.0352(10) 0.0168(7) 0.0233(8) 0.0084(6) 0.0095(7) 0.0063(6) B10 0.0294(9) 0.0200(7) 0.0229(8) 0.0063(6) 0.0077(7) 0.0042(6) B11 0.0247(9) 0.0188(7) 0.0192(7) 0.0046(6) 0.0065(6) 0.0061(6) B12 0.0350(10) 0.0210(7) 0.0209(8) 0.0089(6) 0.0101(7) 0.0075(7) Si1 0.0207(2) 0.01324(17) 0.01674(19) 0.00333(14) 0.00306(15) 0.00729(13) C3 0.0285(8) 0.0192(6) 0.0264(8) 0.0013(6) 0.0077(6) 0.0084(6) C4 0.0343(9) 0.0173(6) 0.0244(7) 0.0067(5) -0.0001(6) 0.0102(6) C5 0.0231(7) 0.0163(6) 0.0190(7) 0.0030(5) 0.0032(5) 0.0056(5) C6 0.0249(8) 0.0237(7) 0.0255(8) 0.0067(6) 0.0081(6) 0.0065(6) C7 0.0252(8) 0.0295(7) 0.0226(8) 0.0053(6) -0.0007(6) 0.0053(6) C8 0.0338(9) 0.0164(6) 0.0335(9) 0.0048(6) 0.0064(7) 0.0027(6) C11 0.0271(8) 0.0140(5) 0.0149(6) 0.0043(5) 0.0060(5) 0.0056(5) C12 0.0255(7) 0.0129(5) 0.0159(6) 0.0057(5) 0.0045(5) 0.0057(5) C13 0.0250(8) 0.0189(6) 0.0214(7) 0.0078(5) 0.0042(6) 0.0056(5) C14 0.0293(8) 0.0184(6) 0.0209(7) 0.0064(5) -0.0013(6) -0.0006(5) C15 0.0420(10) 0.0147(6) 0.0175(7) 0.0030(5) 0.0057(6) 0.0044(6) C16 0.0327(9) 0.0159(6) 0.0236(7) 0.0081(5) 0.0120(6) 0.0106(6) C17 0.0225(7) 0.0143(6) 0.0186(6) 0.0076(5) 0.0048(5) 0.0060(5) C18 0.0235(8) 0.0213(6) 0.0262(7) 0.0126(6) 0.0041(6) 0.0063(5) Cl1 0.0259(2) 0.02303(18) 0.02539(19) 0.01140(14) 0.00299(14) 0.00242(13) _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 C2 C1 1.699(2) . ? C2 B3 1.734(2) . ? C2 B6 1.732(2) . ? C2 B7 1.731(2) . ? C2 B11 1.747(2) . ? C2 Si1 1.9652(14) . ? C1 C11 1.547(2) . ? C1 B3 1.729(2) . ? C1 B4 1.713(2) . ? C1 B5 1.714(2) . ? C1 B6 1.734(2) . ? B6 B11 1.773(2) . ? B6 B10 1.779(2) . ? B6 B5 1.782(2) . ? B6 H6 1.1200 . ? B11 B7 1.775(3) . ? B11 B12 1.781(2) . ? B11 B10 1.781(3) . ? B11 H11 1.1200 . ? B7 B3 1.787(2) . ? B7 B8 1.787(2) . ? B7 B12 1.788(2) . ? B7 H7 1.1200 . ? B3 B8 1.776(2) . ? B3 B4 1.781(2) . ? B3 H3 1.1200 . ? B4 B5 1.779(3) . ? B4 B9 1.783(3) . ? B4 B8 1.785(2) . ? B4 H4 1.1200 . ? B5 B9 1.781(3) . ? B5 B10 1.782(3) . ? B5 H5 1.1200 . ? B10 B9 1.797(3) . ? B10 B12 1.798(2) . ? B10 H10 1.1200 . ? B12 B9 1.785(2) . ? B12 B8 1.7942 . ? B12 H12 1.1200 . ? B8 B9 1.795(3) . ? B8 H8 1.1200 . ? B9 H9 1.1200 . ? Si1 C3 1.8703(17) . ? Si1 C4 1.8787(17) . ? Si1 C5 1.9067(18) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C7 1.534(2) . ? C5 C6 1.547(2) . ? C5 C8 1.561(2) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C11 C12 1.5213(19) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.397(2) . ? C12 C17 1.407(2) . ? C13 C14 1.394(2) . ? C13 H13 0.9500 . ? C14 C15 1.396(2) . ? C14 H14 0.9500 . ? C15 C16 1.383(3) . ? C15 H15 0.9500 . ? C16 C17 1.406(2) . ? C16 H16 0.9500 . ? C17 C18 1.496(2) . ? C18 Cl1 1.8251(16) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? 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 C1 C2 B7 109.48(10) . . ? C1 C2 B6 60.70(9) . . ? B7 C2 B6 111.69(11) . . ? C1 C2 B3 60.46(9) . . ? B7 C2 B3 62.09(9) . . ? B6 C2 B3 111.92(11) . . ? C1 C2 B11 109.00(11) . . ? B7 C2 B11 61.38(10) . . ? B6 C2 B11 61.27(10) . . ? B3 C2 B11 111.92(11) . . ? C1 C2 Si1 123.36(9) . . ? B7 C2 Si1 119.59(10) . . ? B6 C2 Si1 118.15(9) . . ? B3 C2 Si1 121.11(10) . . ? B11 C2 Si1 118.02(9) . . ? C11 C1 C2 117.06(11) . . ? C11 C1 B4 122.52(12) . . ? C2 C1 B4 110.93(11) . . ? C11 C1 B5 121.49(12) . . ? C2 C1 B5 110.79(11) . . ? B4 C1 B5 62.52(10) . . ? C11 C1 B3 118.29(12) . . ? C2 C1 B3 60.79(9) . . ? B4 C1 B3 62.32(10) . . ? B5 C1 B3 113.35(11) . . ? C11 C1 B6 116.75(12) . . ? C2 C1 B6 60.59(9) . . ? B4 C1 B6 113.30(12) . . ? B5 C1 B6 62.26(10) . . ? B3 C1 B6 112.10(11) . . ? C2 B6 C1 58.70(9) . . ? C2 B6 B11 59.79(10) . . ? C1 B6 B11 106.26(12) . . ? C2 B6 B10 106.95(12) . . ? C1 B6 B10 105.64(11) . . ? B11 B6 B10 60.20(10) . . ? C2 B6 B5 106.13(12) . . ? C1 B6 B5 58.34(9) . . ? B11 B6 B5 108.01(12) . . ? B10 B6 B5 60.04(10) . . ? C2 B6 H6 122.7 . . ? C1 B6 H6 123.8 . . ? B11 B6 H6 121.6 . . ? B10 B6 H6 122.3 . . ? B5 B6 H6 122.3 . . ? C2 B11 B6 58.94(9) . . ? C2 B11 B7 58.85(9) . . ? B6 B11 B7 107.72(12) . . ? C2 B11 B12 106.07(11) . . ? B6 B11 B12 108.30(11) . . ? B7 B11 B12 60.38(10) . . ? C2 B11 B10 106.20(11) . . ? B6 B11 B10 60.08(10) . . ? B7 B11 B10 108.85(12) . . ? B12 B11 B10 60.62(9) . . ? C2 B11 H11 123.8 . . ? B6 B11 H11 121.8 . . ? B7 B11 H11 121.4 . . ? B12 B11 H11 121.7 . . ? B10 B11 H11 121.5 . . ? C2 B7 B11 59.77(10) . . ? C2 B7 B3 59.05(9) . . ? B11 B7 B3 108.17(12) . . ? C2 B7 B8 105.94(11) . . ? B11 B7 B8 108.21(12) . . ? B3 B7 B8 59.60(9) . . ? C2 B7 B12 106.47(12) . . ? B11 B7 B12 59.98(9) . . ? B3 B7 B12 107.87(11) . . ? B8 B7 B12 60.24(7) . . ? C2 B7 H7 123.3 . . ? B11 B7 H7 121.3 . . ? B3 B7 H7 121.8 . . ? B8 B7 H7 122.2 . . ? B12 B7 H7 121.9 . . ? C1 B3 C2 58.75(9) . . ? C1 B3 B8 105.52(12) . . ? C2 B3 B8 106.27(11) . . ? C1 B3 B4 58.42(9) . . ? C2 B3 B4 106.18(12) . . ? B8 B3 B4 60.26(9) . . ? C1 B3 B7 105.58(12) . . ? C2 B3 B7 58.85(9) . . ? B8 B3 B7 60.21(9) . . ? B4 B3 B7 108.08(12) . . ? C1 B3 H3 123.9 . . ? C2 B3 H3 123.2 . . ? B8 B3 H3 122.4 . . ? B4 B3 H3 122.0 . . ? B7 B3 H3 122.1 . . ? C1 B4 B5 58.76(10) . . ? C1 B4 B3 59.26(9) . . ? B5 B4 B3 107.83(11) . . ? C1 B4 B9 105.67(12) . . ? B5 B4 B9 60.03(11) . . ? B3 B4 B9 108.07(12) . . ? C1 B4 B8 105.76(10) . . ? B5 B4 B8 108.19(12) . . ? B3 B4 B8 59.74(9) . . ? B9 B4 B8 60.40(10) . . ? C1 B4 H4 123.9 . . ? B5 B4 H4 121.7 . . ? B3 B4 H4 121.6 . . ? B9 B4 H4 122.0 . . ? B8 B4 H4 122.0 . . ? C1 B5 B4 58.71(9) . . ? C1 B5 B9 105.68(13) . . ? B4 B5 B9 60.09(11) . . ? C1 B5 B10 106.35(12) . . ? B4 B5 B10 108.75(13) . . ? B9 B5 B10 60.58(10) . . ? C1 B5 B6 59.40(9) . . ? B4 B5 B6 107.90(12) . . ? B9 B5 B6 108.02(12) . . ? B10 B5 B6 59.89(10) . . ? C1 B5 H5 123.8 . . ? B4 B5 H5 121.5 . . ? B9 B5 H5 122.1 . . ? B10 B5 H5 121.5 . . ? B6 B5 H5 121.6 . . ? B6 B10 B11 59.72(10) . . ? B6 B10 B5 60.07(10) . . ? B11 B10 B5 107.65(13) . . ? B6 B10 B9 107.46(13) . . ? B11 B10 B9 107.26(14) . . ? B5 B10 B9 59.70(10) . . ? B6 B10 B12 107.28(12) . . ? B11 B10 B12 59.68(9) . . ? B5 B10 B12 107.30(13) . . ? B9 B10 B12 59.55(10) . . ? B6 B10 H10 122.0 . . ? B11 B10 H10 122.1 . . ? B5 B10 H10 121.9 . . ? B9 B10 H10 122.2 . . ? B12 B10 H10 122.3 . . ? B11 B12 B9 107.80(10) . . ? B11 B12 B7 59.64(9) . . ? B9 B12 B7 107.86(11) . . ? B11 B12 B8 107.62(8) . . ? B9 B12 B8 60.18(9) . . ? B7 B12 B8 59.85(7) . . ? B11 B12 B10 59.70(9) . . ? B9 B12 B10 60.21(10) . . ? B7 B12 B10 107.54(10) . . ? B8 B12 B10 108.16(7) . . ? B11 B12 H12 122.1 . . ? B9 B12 H12 121.6 . . ? B7 B12 H12 122.1 . . ? B8 B12 H12 121.7 . . ? B10 B12 H12 121.8 . . ? B3 B8 B4 60.01(9) . . ? B3 B8 B7 60.20(9) . . ? B4 B8 B7 107.88(10) . . ? B3 B8 B12 108.08(7) . . ? B4 B8 B12 107.59(8) . . ? B7 B8 B12 59.91(8) . . ? B3 B8 B9 107.75(11) . . ? B4 B8 B9 59.72(10) . . ? B7 B8 B9 107.50(11) . . ? B12 B8 B9 59.66(7) . . ? B3 B8 H8 121.6 . . ? B4 B8 H8 121.9 . . ? B7 B8 H8 121.8 . . ? B12 B8 H8 121.9 . . ? B9 B8 H8 122.1 . . ? B5 B9 B4 59.88(10) . . ? B5 B9 B12 107.87(11) . . ? B4 B9 B12 108.11(12) . . ? B5 B9 B8 107.67(12) . . ? B4 B9 B8 59.88(10) . . ? B12 B9 B8 60.16(8) . . ? B5 B9 B10 59.73(10) . . ? B4 B9 B10 107.90(12) . . ? B12 B9 B10 60.24(10) . . ? B8 B9 B10 108.17(11) . . ? B5 B9 H9 122.0 . . ? B4 B9 H9 121.8 . . ? B12 B9 H9 121.5 . . ? B8 B9 H9 121.7 . . ? B10 B9 H9 121.7 . . ? C3 Si1 C4 108.27(8) . . ? C3 Si1 C5 109.08(8) . . ? C4 Si1 C5 109.54(8) . . ? C3 Si1 C2 104.20(7) . . ? C4 Si1 C2 110.53(7) . . ? C5 Si1 C2 114.91(7) . . ? Si1 C3 H3A 109.5 . . ? Si1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Si1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? Si1 C4 H4A 109.5 . . ? Si1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? Si1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C7 C5 C6 109.86(13) . . ? C7 C5 C8 107.69(13) . . ? C6 C5 C8 106.92(13) . . ? C7 C5 Si1 112.26(11) . . ? C6 C5 Si1 114.46(11) . . ? C8 C5 Si1 105.19(11) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C5 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C12 C11 C1 114.49(11) . . ? C12 C11 H11A 108.6 . . ? C1 C11 H11A 108.6 . . ? C12 C11 H11B 108.6 . . ? C1 C11 H11B 108.6 . . ? H11A C11 H11B 107.6 . . ? C13 C12 C17 118.75(13) . . ? C13 C12 C11 118.64(13) . . ? C17 C12 C11 122.54(14) . . ? C14 C13 C12 121.43(15) . . ? C14 C13 H13 119.3 . . ? C12 C13 H13 119.3 . . ? C13 C14 C15 119.54(16) . . ? C13 C14 H14 120.2 . . ? C15 C14 H14 120.2 . . ? C16 C15 C14 119.76(14) . . ? C16 C15 H15 120.1 . . ? C14 C15 H15 120.1 . . ? C15 C16 C17 121.10(15) . . ? C15 C16 H16 119.4 . . ? C17 C16 H16 119.4 . . ? C16 C17 C12 119.36(15) . . ? C16 C17 C18 118.47(14) . . ? C12 C17 C18 122.13(13) . . ? C17 C18 Cl1 110.14(10) . . ? C17 C18 H18A 109.6 . . ? Cl1 C18 H18A 109.6 . . ? C17 C18 H18B 109.6 . . ? Cl1 C18 H18B 109.6 . . ? H18A C18 H18B 108.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag B7 C2 C1 C11 148.47(13) . . . . ? B6 C2 C1 C11 -106.99(14) . . . . ? B3 C2 C1 C11 108.91(14) . . . . ? B11 C2 C1 C11 -146.09(13) . . . . ? Si1 C2 C1 C11 -0.84(18) . . . . ? B7 C2 C1 B4 1.15(16) . . . . ? B6 C2 C1 B4 105.69(13) . . . . ? B3 C2 C1 B4 -38.40(12) . . . . ? B11 C2 C1 B4 66.60(15) . . . . ? Si1 C2 C1 B4 -148.16(11) . . . . ? B7 C2 C1 B5 -66.32(14) . . . . ? B6 C2 C1 B5 38.22(11) . . . . ? B3 C2 C1 B5 -105.87(12) . . . . ? B11 C2 C1 B5 -0.87(15) . . . . ? Si1 C2 C1 B5 144.38(11) . . . . ? B7 C2 C1 B3 39.56(11) . . . . ? B6 C2 C1 B3 144.10(12) . . . . ? B11 C2 C1 B3 105.00(12) . . . . ? Si1 C2 C1 B3 -109.75(13) . . . . ? B7 C2 C1 B6 -104.54(13) . . . . ? B3 C2 C1 B6 -144.10(12) . . . . ? B11 C2 C1 B6 -39.10(11) . . . . ? Si1 C2 C1 B6 106.15(12) . . . . ? B7 C2 B6 C1 100.85(11) . . . . ? B3 C2 B6 C1 33.36(11) . . . . ? B11 C2 B6 C1 137.16(11) . . . . ? Si1 C2 B6 C1 -114.52(11) . . . . ? C1 C2 B6 B11 -137.16(11) . . . . ? B7 C2 B6 B11 -36.31(11) . . . . ? B3 C2 B6 B11 -103.79(12) . . . . ? Si1 C2 B6 B11 108.32(11) . . . . ? C1 C2 B6 B10 -98.31(12) . . . . ? B7 C2 B6 B10 2.54(15) . . . . ? B3 C2 B6 B10 -64.94(14) . . . . ? B11 C2 B6 B10 38.85(11) . . . . ? Si1 C2 B6 B10 147.17(10) . . . . ? C1 C2 B6 B5 -35.39(10) . . . . ? B7 C2 B6 B5 65.46(14) . . . . ? B3 C2 B6 B5 -2.03(15) . . . . ? B11 C2 B6 B5 101.77(12) . . . . ? Si1 C2 B6 B5 -149.91(10) . . . . ? C11 C1 B6 C2 107.50(13) . . . . ? B4 C1 B6 C2 -101.75(12) . . . . ? B5 C1 B6 C2 -139.19(11) . . . . ? B3 C1 B6 C2 -33.54(10) . . . . ? C11 C1 B6 B11 145.24(12) . . . . ? C2 C1 B6 B11 37.74(10) . . . . ? B4 C1 B6 B11 -64.01(14) . . . . ? B5 C1 B6 B11 -101.44(12) . . . . ? B3 C1 B6 B11 4.21(14) . . . . ? C11 C1 B6 B10 -151.89(12) . . . . ? C2 C1 B6 B10 100.61(12) . . . . ? B4 C1 B6 B10 -1.14(16) . . . . ? B5 C1 B6 B10 -38.57(11) . . . . ? B3 C1 B6 B10 67.08(14) . . . . ? C11 C1 B6 B5 -113.31(14) . . . . ? C2 C1 B6 B5 139.19(11) . . . . ? B4 C1 B6 B5 37.43(12) . . . . ? B3 C1 B6 B5 105.65(12) . . . . ? C1 C2 B11 B6 38.84(10) . . . . ? B7 C2 B11 B6 141.19(11) . . . . ? B3 C2 B11 B6 103.79(12) . . . . ? Si1 C2 B11 B6 -108.52(11) . . . . ? C1 C2 B11 B7 -102.34(11) . . . . ? B6 C2 B11 B7 -141.19(11) . . . . ? B3 C2 B11 B7 -37.40(11) . . . . ? Si1 C2 B11 B7 110.29(12) . . . . ? C1 C2 B11 B12 -63.16(13) . . . . ? B7 C2 B11 B12 39.18(10) . . . . ? B6 C2 B11 B12 -102.01(12) . . . . ? B3 C2 B11 B12 1.78(15) . . . . ? Si1 C2 B11 B12 149.47(9) . . . . ? C1 C2 B11 B10 0.22(15) . . . . ? B7 C2 B11 B10 102.57(13) . . . . ? B6 C2 B11 B10 -38.62(11) . . . . ? B3 C2 B11 B10 65.17(15) . . . . ? Si1 C2 B11 B10 -147.14(10) . . . . ? C1 B6 B11 C2 -37.25(9) . . . . ? B10 B6 B11 C2 -136.25(12) . . . . ? B5 B6 B11 C2 -98.56(13) . . . . ? C2 B6 B11 B7 34.27(10) . . . . ? C1 B6 B11 B7 -2.97(14) . . . . ? B10 B6 B11 B7 -101.98(13) . . . . ? B5 B6 B11 B7 -64.28(15) . . . . ? C2 B6 B11 B12 98.12(12) . . . . ? C1 B6 B11 B12 60.87(14) . . . . ? B10 B6 B11 B12 -38.13(12) . . . . ? B5 B6 B11 B12 -0.44(16) . . . . ? C2 B6 B11 B10 136.25(12) . . . . ? C1 B6 B11 B10 99.00(12) . . . . ? B5 B6 B11 B10 37.69(12) . . . . ? C1 C2 B7 B11 101.56(12) . . . . ? B6 C2 B7 B11 36.26(11) . . . . ? B3 C2 B7 B11 140.39(12) . . . . ? Si1 C2 B7 B11 -107.79(12) . . . . ? C1 C2 B7 B3 -38.82(11) . . . . ? B6 C2 B7 B3 -104.12(12) . . . . ? B11 C2 B7 B3 -140.39(12) . . . . ? Si1 C2 B7 B3 111.82(12) . . . . ? C1 C2 B7 B8 -0.54(15) . . . . ? B6 C2 B7 B8 -65.84(14) . . . . ? B3 C2 B7 B8 38.28(11) . . . . ? B11 C2 B7 B8 -102.11(13) . . . . ? Si1 C2 B7 B8 150.10(10) . . . . ? C1 C2 B7 B12 62.47(14) . . . . ? B6 C2 B7 B12 -2.83(14) . . . . ? B3 C2 B7 B12 101.29(12) . . . . ? B11 C2 B7 B12 -39.09(10) . . . . ? Si1 C2 B7 B12 -146.89(9) . . . . ? B6 B11 B7 C2 -34.31(10) . . . . ? B12 B11 B7 C2 -135.70(11) . . . . ? B10 B11 B7 C2 -97.94(12) . . . . ? C2 B11 B7 B3 35.14(10) . . . . ? B6 B11 B7 B3 0.83(15) . . . . ? B12 B11 B7 B3 -100.57(12) . . . . ? B10 B11 B7 B3 -62.80(15) . . . . ? C2 B11 B7 B8 98.22(11) . . . . ? B6 B11 B7 B8 63.91(14) . . . . ? B12 B11 B7 B8 -37.49(8) . . . . ? B10 B11 B7 B8 0.28(15) . . . . ? C2 B11 B7 B12 135.70(11) . . . . ? B6 B11 B7 B12 101.40(12) . . . . ? B10 B11 B7 B12 37.77(10) . . . . ? C11 C1 B3 C2 -106.91(12) . . . . ? B4 C1 B3 C2 139.07(12) . . . . ? B5 C1 B3 C2 101.63(12) . . . . ? B6 C1 B3 C2 33.46(10) . . . . ? C11 C1 B3 B8 153.21(11) . . . . ? C2 C1 B3 B8 -99.88(11) . . . . ? B4 C1 B3 B8 39.19(10) . . . . ? B5 C1 B3 B8 1.75(14) . . . . ? B6 C1 B3 B8 -66.42(12) . . . . ? C11 C1 B3 B4 114.02(13) . . . . ? C2 C1 B3 B4 -139.07(12) . . . . ? B5 C1 B3 B4 -37.44(11) . . . . ? B6 C1 B3 B4 -105.60(13) . . . . ? C11 C1 B3 B7 -144.05(12) . . . . ? C2 C1 B3 B7 -37.13(10) . . . . ? B4 C1 B3 B7 101.94(12) . . . . ? B5 C1 B3 B7 64.50(14) . . . . ? B6 C1 B3 B7 -3.67(14) . . . . ? B7 C2 B3 C1 -137.20(12) . . . . ? B6 C2 B3 C1 -33.45(11) . . . . ? B11 C2 B3 C1 -100.10(12) . . . . ? Si1 C2 B3 C1 113.35(12) . . . . ? C1 C2 B3 B8 98.57(12) . . . . ? B7 C2 B3 B8 -38.64(11) . . . . ? B6 C2 B3 B8 65.11(14) . . . . ? B11 C2 B3 B8 -1.53(15) . . . . ? Si1 C2 B3 B8 -148.09(9) . . . . ? C1 C2 B3 B4 35.53(10) . . . . ? B7 C2 B3 B4 -101.67(13) . . . . ? B6 C2 B3 B4 2.08(15) . . . . ? B11 C2 B3 B4 -64.56(14) . . . . ? Si1 C2 B3 B4 148.88(10) . . . . ? C1 C2 B3 B7 137.20(12) . . . . ? B6 C2 B3 B7 103.75(13) . . . . ? B11 C2 B3 B7 37.11(12) . . . . ? Si1 C2 B3 B7 -109.45(12) . . . . ? C2 B7 B3 C1 37.08(10) . . . . ? B11 B7 B3 C1 1.65(14) . . . . ? B8 B7 B3 C1 -99.23(12) . . . . ? B12 B7 B3 C1 -61.78(13) . . . . ? B11 B7 B3 C2 -35.44(11) . . . . ? B8 B7 B3 C2 -136.32(12) . . . . ? B12 B7 B3 C2 -98.86(12) . . . . ? C2 B7 B3 B8 136.32(12) . . . . ? B11 B7 B3 B8 100.88(13) . . . . ? B12 B7 B3 B8 37.46(8) . . . . ? C2 B7 B3 B4 98.35(13) . . . . ? B11 B7 B3 B4 62.91(14) . . . . ? B8 B7 B3 B4 -37.97(11) . . . . ? B12 B7 B3 B4 -0.52(15) . . . . ? C11 C1 B4 B5 111.51(15) . . . . ? C2 C1 B4 B5 -103.27(13) . . . . ? B3 C1 B4 B5 -141.02(12) . . . . ? B6 C1 B4 B5 -37.33(12) . . . . ? C11 C1 B4 B3 -107.48(15) . . . . ? C2 C1 B4 B3 37.75(11) . . . . ? B5 C1 B4 B3 141.02(12) . . . . ? B6 C1 B4 B3 103.69(13) . . . . ? C11 C1 B4 B9 150.52(14) . . . . ? C2 C1 B4 B9 -64.25(15) . . . . ? B5 C1 B4 B9 39.02(12) . . . . ? B3 C1 B4 B9 -102.00(13) . . . . ? B6 C1 B4 B9 1.69(16) . . . . ? C11 C1 B4 B8 -146.47(13) . . . . ? C2 C1 B4 B8 -1.25(16) . . . . ? B5 C1 B4 B8 102.02(13) . . . . ? B3 C1 B4 B8 -39.00(11) . . . . ? B6 C1 B4 B8 64.69(15) . . . . ? C2 B3 B4 C1 -35.68(10) . . . . ? B8 B3 B4 C1 -135.48(12) . . . . ? B7 B3 B4 C1 -97.53(12) . . . . ? C1 B3 B4 B5 34.40(11) . . . . ? C2 B3 B4 B5 -1.27(15) . . . . ? B8 B3 B4 B5 -101.07(12) . . . . ? B7 B3 B4 B5 -63.12(14) . . . . ? C1 B3 B4 B9 97.85(13) . . . . ? C2 B3 B4 B9 62.17(14) . . . . ? B8 B3 B4 B9 -37.62(11) . . . . ? B7 B3 B4 B9 0.33(16) . . . . ? C1 B3 B4 B8 135.48(12) . . . . ? C2 B3 B4 B8 99.80(12) . . . . ? B7 B3 B4 B8 37.95(11) . . . . ? C11 C1 B5 B4 -113.08(14) . . . . ? C2 C1 B5 B4 103.48(12) . . . . ? B3 C1 B5 B4 37.36(11) . . . . ? B6 C1 B5 B4 141.00(12) . . . . ? C11 C1 B5 B9 -152.13(12) . . . . ? C2 C1 B5 B9 64.44(14) . . . . ? B4 C1 B5 B9 -39.04(11) . . . . ? B3 C1 B5 B9 -1.69(15) . . . . ? B6 C1 B5 B9 101.96(13) . . . . ? C11 C1 B5 B10 144.58(13) . . . . ? C2 C1 B5 B10 1.15(15) . . . . ? B4 C1 B5 B10 -102.34(13) . . . . ? B3 C1 B5 B10 -64.98(15) . . . . ? B6 C1 B5 B10 38.67(12) . . . . ? C11 C1 B5 B6 105.91(14) . . . . ? C2 C1 B5 B6 -37.52(11) . . . . ? B4 C1 B5 B6 -141.00(12) . . . . ? B3 C1 B5 B6 -103.65(12) . . . . ? B3 B4 B5 C1 -34.61(10) . . . . ? B9 B4 B5 C1 -135.60(12) . . . . ? B8 B4 B5 C1 -97.76(11) . . . . ? C1 B4 B5 B9 135.60(12) . . . . ? B3 B4 B5 B9 100.99(13) . . . . ? B8 B4 B5 B9 37.83(10) . . . . ? C1 B4 B5 B10 98.14(12) . . . . ? B3 B4 B5 B10 63.53(14) . . . . ? B9 B4 B5 B10 -37.46(11) . . . . ? B8 B4 B5 B10 0.37(14) . . . . ? C1 B4 B5 B6 34.69(11) . . . . ? B3 B4 B5 B6 0.09(15) . . . . ? B9 B4 B5 B6 -100.91(13) . . . . ? B8 B4 B5 B6 -63.07(14) . . . . ? C2 B6 B5 C1 35.55(10) . . . . ? B11 B6 B5 C1 98.37(13) . . . . ? B10 B6 B5 C1 136.13(13) . . . . ? C2 B6 B5 B4 1.14(15) . . . . ? C1 B6 B5 B4 -34.41(11) . . . . ? B11 B6 B5 B4 63.96(15) . . . . ? B10 B6 B5 B4 101.72(14) . . . . ? C2 B6 B5 B9 -62.37(15) . . . . ? C1 B6 B5 B9 -97.92(14) . . . . ? B11 B6 B5 B9 0.44(17) . . . . ? B10 B6 B5 B9 38.21(13) . . . . ? C2 B6 B5 B10 -100.58(13) . . . . ? C1 B6 B5 B10 -136.13(13) . . . . ? B11 B6 B5 B10 -37.76(12) . . . . ? C2 B6 B10 B11 -38.66(11) . . . . ? C1 B6 B10 B11 -100.07(13) . . . . ? B5 B6 B10 B11 -137.84(13) . . . . ? C2 B6 B10 B5 99.18(13) . . . . ? C1 B6 B10 B5 37.78(11) . . . . ? B11 B6 B10 B5 137.84(13) . . . . ? C2 B6 B10 B9 61.51(14) . . . . ? C1 B6 B10 B9 0.10(16) . . . . ? B11 B6 B10 B9 100.17(14) . . . . ? B5 B6 B10 B9 -37.68(12) . . . . ? C2 B6 B10 B12 -1.20(14) . . . . ? C1 B6 B10 B12 -62.61(13) . . . . ? B11 B6 B10 B12 37.46(11) . . . . ? B5 B6 B10 B12 -100.38(13) . . . . ? C2 B11 B10 B6 38.09(11) . . . . ? B7 B11 B10 B6 100.06(13) . . . . ? B12 B11 B10 B6 137.72(12) . . . . ? C2 B11 B10 B5 0.47(16) . . . . ? B6 B11 B10 B5 -37.62(12) . . . . ? B7 B11 B10 B5 62.44(15) . . . . ? B12 B11 B10 B5 100.10(13) . . . . ? C2 B11 B10 B9 -62.43(15) . . . . ? B6 B11 B10 B9 -100.51(13) . . . . ? B7 B11 B10 B9 -0.46(16) . . . . ? B12 B11 B10 B9 37.20(11) . . . . ? C2 B11 B10 B12 -99.63(12) . . . . ? B6 B11 B10 B12 -137.72(12) . . . . ? B7 B11 B10 B12 -37.66(11) . . . . ? C1 B5 B10 B6 -38.44(11) . . . . ? B4 B5 B10 B6 -100.27(13) . . . . ? B9 B5 B10 B6 -137.52(14) . . . . ? C1 B5 B10 B11 -0.98(16) . . . . ? B4 B5 B10 B11 -62.81(15) . . . . ? B9 B5 B10 B11 -100.06(14) . . . . ? B6 B5 B10 B11 37.46(12) . . . . ? C1 B5 B10 B9 99.09(13) . . . . ? B4 B5 B10 B9 37.25(11) . . . . ? B6 B5 B10 B9 137.52(14) . . . . ? C1 B5 B10 B12 61.91(14) . . . . ? B4 B5 B10 B12 0.07(14) . . . . ? B9 B5 B10 B12 -37.18(11) . . . . ? B6 B5 B10 B12 100.35(13) . . . . ? C2 B11 B12 B9 62.22(14) . . . . ? B6 B11 B12 B9 0.27(16) . . . . ? B7 B11 B12 B9 100.68(13) . . . . ? B10 B11 B12 B9 -37.63(12) . . . . ? C2 B11 B12 B7 -38.46(10) . . . . ? B6 B11 B12 B7 -100.41(13) . . . . ? B10 B11 B12 B7 -138.31(12) . . . . ? C2 B11 B12 B8 -1.29(11) . . . . ? B6 B11 B12 B8 -63.24(12) . . . . ? B7 B11 B12 B8 37.17(8) . . . . ? B10 B11 B12 B8 -101.14(9) . . . . ? C2 B11 B12 B10 99.84(12) . . . . ? B6 B11 B12 B10 37.90(12) . . . . ? B7 B11 B12 B10 138.31(12) . . . . ? C2 B7 B12 B11 38.99(10) . . . . ? B3 B7 B12 B11 101.08(12) . . . . ? B8 B7 B12 B11 138.25(9) . . . . ? C2 B7 B12 B9 -61.58(13) . . . . ? B11 B7 B12 B9 -100.57(12) . . . . ? B3 B7 B12 B9 0.51(14) . . . . ? B8 B7 B12 B9 37.68(11) . . . . ? C2 B7 B12 B8 -99.26(10) . . . . ? B11 B7 B12 B8 -138.25(9) . . . . ? B3 B7 B12 B8 -37.17(8) . . . . ? C2 B7 B12 B10 1.96(13) . . . . ? B11 B7 B12 B10 -37.03(10) . . . . ? B3 B7 B12 B10 64.05(13) . . . . ? B8 B7 B12 B10 101.22(9) . . . . ? B6 B10 B12 B11 -37.48(11) . . . . ? B5 B10 B12 B11 -100.71(13) . . . . ? B9 B10 B12 B11 -137.95(12) . . . . ? B6 B10 B12 B9 100.47(13) . . . . ? B11 B10 B12 B9 137.95(12) . . . . ? B5 B10 B12 B9 37.24(11) . . . . ? B6 B10 B12 B7 -0.47(14) . . . . ? B11 B10 B12 B7 37.01(11) . . . . ? B5 B10 B12 B7 -63.70(13) . . . . ? B9 B10 B12 B7 -100.94(11) . . . . ? B6 B10 B12 B8 62.74(10) . . . . ? B11 B10 B12 B8 100.21(8) . . . . ? B5 B10 B12 B8 -0.49(11) . . . . ? B9 B10 B12 B8 -37.73(8) . . . . ? C1 B3 B8 B4 -38.32(10) . . . . ? C2 B3 B8 B4 -99.64(13) . . . . ? B7 B3 B8 B4 -137.65(12) . . . . ? C1 B3 B8 B7 99.34(12) . . . . ? C2 B3 B8 B7 38.01(11) . . . . ? B4 B3 B8 B7 137.65(12) . . . . ? C1 B3 B8 B12 61.98(9) . . . . ? C2 B3 B8 B12 0.65(11) . . . . ? B4 B3 B8 B12 100.29(9) . . . . ? B7 B3 B8 B12 -37.36(9) . . . . ? C1 B3 B8 B9 -1.06(13) . . . . ? C2 B3 B8 B9 -62.39(13) . . . . ? B4 B3 B8 B9 37.25(11) . . . . ? B7 B3 B8 B9 -100.40(12) . . . . ? C1 B4 B8 B3 38.77(11) . . . . ? B5 B4 B8 B3 100.45(12) . . . . ? B9 B4 B8 B3 138.12(12) . . . . ? C1 B4 B8 B7 0.88(15) . . . . ? B5 B4 B8 B7 62.56(14) . . . . ? B3 B4 B8 B7 -37.89(11) . . . . ? B9 B4 B8 B7 100.23(12) . . . . ? C1 B4 B8 B12 -62.35(11) . . . . ? B5 B4 B8 B12 -0.67(10) . . . . ? B3 B4 B8 B12 -101.12(8) . . . . ? B9 B4 B8 B12 37.00(8) . . . . ? C1 B4 B8 B9 -99.35(13) . . . . ? B5 B4 B8 B9 -37.67(10) . . . . ? B3 B4 B8 B9 -138.12(12) . . . . ? C2 B7 B8 B3 -38.03(11) . . . . ? B11 B7 B8 B3 -100.82(13) . . . . ? B12 B7 B8 B3 -138.19(9) . . . . ? C2 B7 B8 B4 -0.22(15) . . . . ? B11 B7 B8 B4 -63.01(14) . . . . ? B3 B7 B8 B4 37.81(11) . . . . ? B12 B7 B8 B4 -100.38(10) . . . . ? C2 B7 B8 B12 100.16(12) . . . . ? B11 B7 B8 B12 37.37(8) . . . . ? B3 B7 B8 B12 138.19(9) . . . . ? C2 B7 B8 B9 62.80(14) . . . . ? B11 B7 B8 B9 0.01(14) . . . . ? B3 B7 B8 B9 100.83(12) . . . . ? B12 B7 B8 B9 -37.36(10) . . . . ? B11 B12 B8 B3 0.41(8) . . . . ? B9 B12 B8 B3 -100.40(11) . . . . ? B7 B12 B8 B3 37.49(9) . . . . ? B10 B12 B8 B3 -62.66(10) . . . . ? B11 B12 B8 B4 63.79(9) . . . . ? B9 B12 B8 B4 -37.03(9) . . . . ? B7 B12 B8 B4 100.86(11) . . . . ? B10 B12 B8 B4 0.72(8) . . . . ? B11 B12 B8 B7 -37.08(9) . . . . ? B9 B12 B8 B7 -137.89(12) . . . . ? B10 B12 B8 B7 -100.14(11) . . . . ? B11 B12 B8 B9 100.81(11) . . . . ? B7 B12 B8 B9 137.89(12) . . . . ? B10 B12 B8 B9 37.75(9) . . . . ? C1 B5 B9 B4 38.39(10) . . . . ? B10 B5 B9 B4 138.60(13) . . . . ? B6 B5 B9 B4 100.70(13) . . . . ? C1 B5 B9 B12 -62.59(15) . . . . ? B4 B5 B9 B12 -100.98(14) . . . . ? B10 B5 B9 B12 37.62(12) . . . . ? B6 B5 B9 B12 -0.28(17) . . . . ? C1 B5 B9 B8 0.92(14) . . . . ? B4 B5 B9 B8 -37.47(10) . . . . ? B10 B5 B9 B8 101.13(13) . . . . ? B6 B5 B9 B8 63.23(15) . . . . ? C1 B5 B9 B10 -100.21(12) . . . . ? B4 B5 B9 B10 -138.60(13) . . . . ? B6 B5 B9 B10 -37.90(12) . . . . ? C1 B4 B9 B5 -38.42(11) . . . . ? B3 B4 B9 B5 -100.58(13) . . . . ? B8 B4 B9 B5 -137.92(11) . . . . ? C1 B4 B9 B12 62.16(15) . . . . ? B5 B4 B9 B12 100.57(13) . . . . ? B3 B4 B9 B12 -0.01(16) . . . . ? B8 B4 B9 B12 -37.34(9) . . . . ? C1 B4 B9 B8 99.50(12) . . . . ? B5 B4 B9 B8 137.92(11) . . . . ? B3 B4 B9 B8 37.33(10) . . . . ? C1 B4 B9 B10 -1.54(16) . . . . ? B5 B4 B9 B10 36.88(12) . . . . ? B3 B4 B9 B10 -63.70(16) . . . . ? B8 B4 B9 B10 -101.04(13) . . . . ? B11 B12 B9 B5 0.01(16) . . . . ? B7 B12 B9 B5 62.99(15) . . . . ? B8 B12 B9 B5 100.52(12) . . . . ? B10 B12 B9 B5 -37.39(12) . . . . ? B11 B12 B9 B4 -63.29(15) . . . . ? B7 B12 B9 B4 -0.31(15) . . . . ? B8 B12 B9 B4 37.22(9) . . . . ? B10 B12 B9 B4 -100.69(13) . . . . ? B11 B12 B9 B8 -100.51(10) . . . . ? B7 B12 B9 B8 -37.53(11) . . . . ? B10 B12 B9 B8 -137.92(9) . . . . ? B11 B12 B9 B10 37.40(12) . . . . ? B7 B12 B9 B10 100.38(12) . . . . ? B8 B12 B9 B10 137.92(9) . . . . ? B3 B8 B9 B5 0.10(14) . . . . ? B4 B8 B9 B5 37.47(10) . . . . ? B7 B8 B9 B5 -63.40(13) . . . . ? B12 B8 B9 B5 -100.87(11) . . . . ? B3 B8 B9 B4 -37.38(10) . . . . ? B7 B8 B9 B4 -100.87(11) . . . . ? B12 B8 B9 B4 -138.34(9) . . . . ? B3 B8 B9 B12 100.97(9) . . . . ? B4 B8 B9 B12 138.34(9) . . . . ? B7 B8 B9 B12 37.47(10) . . . . ? B3 B8 B9 B10 63.20(14) . . . . ? B4 B8 B9 B10 100.58(13) . . . . ? B7 B8 B9 B10 -0.29(14) . . . . ? B12 B8 B9 B10 -37.76(8) . . . . ? B6 B10 B9 B5 37.84(12) . . . . ? B11 B10 B9 B5 100.73(13) . . . . ? B12 B10 B9 B5 137.99(12) . . . . ? B6 B10 B9 B4 0.90(17) . . . . ? B11 B10 B9 B4 63.78(15) . . . . ? B5 B10 B9 B4 -36.95(12) . . . . ? B12 B10 B9 B4 101.04(13) . . . . ? B6 B10 B9 B12 -100.15(13) . . . . ? B11 B10 B9 B12 -37.26(11) . . . . ? B5 B10 B9 B12 -137.99(12) . . . . ? B6 B10 B9 B8 -62.42(15) . . . . ? B11 B10 B9 B8 0.46(15) . . . . ? B5 B10 B9 B8 -100.27(13) . . . . ? B12 B10 B9 B8 37.72(8) . . . . ? C1 C2 Si1 C3 -156.92(11) . . . . ? B7 C2 Si1 C3 56.68(13) . . . . ? B6 C2 Si1 C3 -85.11(12) . . . . ? B3 C2 Si1 C3 130.06(11) . . . . ? B11 C2 Si1 C3 -14.55(13) . . . . ? C1 C2 Si1 C4 -40.81(13) . . . . ? B7 C2 Si1 C4 172.79(11) . . . . ? B6 C2 Si1 C4 31.00(13) . . . . ? B3 C2 Si1 C4 -113.82(12) . . . . ? B11 C2 Si1 C4 101.57(12) . . . . ? C1 C2 Si1 C5 83.79(13) . . . . ? B7 C2 Si1 C5 -62.61(13) . . . . ? B6 C2 Si1 C5 155.59(10) . . . . ? B3 C2 Si1 C5 10.77(13) . . . . ? B11 C2 Si1 C5 -133.84(11) . . . . ? C3 Si1 C5 C7 -57.78(12) . . . . ? C4 Si1 C5 C7 -176.13(10) . . . . ? C2 Si1 C5 C7 58.76(12) . . . . ? C3 Si1 C5 C6 176.11(11) . . . . ? C4 Si1 C5 C6 57.76(12) . . . . ? C2 Si1 C5 C6 -67.36(13) . . . . ? C3 Si1 C5 C8 59.05(12) . . . . ? C4 Si1 C5 C8 -59.30(12) . . . . ? C2 Si1 C5 C8 175.59(10) . . . . ? C2 C1 C11 C12 178.63(12) . . . . ? B4 C1 C11 C12 -38.1(2) . . . . ? B5 C1 C11 C12 37.34(19) . . . . ? B3 C1 C11 C12 -111.70(14) . . . . ? B6 C1 C11 C12 109.73(14) . . . . ? C1 C11 C12 C13 -87.06(17) . . . . ? C1 C11 C12 C17 95.77(17) . . . . ? C17 C12 C13 C14 -2.4(2) . . . . ? C11 C12 C13 C14 -179.63(13) . . . . ? C12 C13 C14 C15 0.7(2) . . . . ? C13 C14 C15 C16 1.3(2) . . . . ? C14 C15 C16 C17 -1.6(2) . . . . ? C15 C16 C17 C12 -0.1(2) . . . . ? C15 C16 C17 C18 177.81(14) . . . . ? C13 C12 C17 C16 2.0(2) . . . . ? C11 C12 C17 C16 179.20(12) . . . . ? C13 C12 C17 C18 -175.80(13) . . . . ? C11 C12 C17 C18 1.4(2) . . . . ? C16 C17 C18 Cl1 -98.07(13) . . . . ? C12 C17 C18 Cl1 79.78(15) . . . . ? _diffrn_measured_fraction_theta_max 0.898 _diffrn_reflns_theta_full 30.25 _diffrn_measured_fraction_theta_full 0.898 _refine_diff_density_max 0.462 _refine_diff_density_min -0.520 _refine_diff_density_rms 0.064 data_1b _database_code_CSD 168851 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H33 B10 Br Si' _chemical_formula_weight 441.52 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' 'B' 'B' 0.0013 0.0007 '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' 'Br' 'Br' -0.2901 2.4595 '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' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.4927(2) _cell_length_b 10.0475(3) _cell_length_c 16.2819(5) _cell_angle_alpha 72.0640(10) _cell_angle_beta 83.1420(10) _cell_angle_gamma 80.7340(10) _cell_volume 1147.78(6) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 925 _cell_measurement_theta_min 5.08 _cell_measurement_theta_max 24.17 _exptl_crystal_description 'Block' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.278 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 456 _exptl_absorpt_coefficient_mu 1.844 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.67763 _exptl_absorpt_correction_T_max 0.83972 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART-CCD' _diffrn_measurement_method /w _diffrn_detector_area_resol_mean ? _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% 0 _diffrn_reflns_number 8297 _diffrn_reflns_av_R_equivalents 0.0391 _diffrn_reflns_av_sigmaI/netI 0.0756 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 30.41 _reflns_number_total 5791 _reflns_number_gt 4153 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _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^)+(0.0491P)^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 refU _refine_ls_extinction_method none _refine_ls_extinction_coef 'not refined' _refine_ls_number_reflns 5791 _refine_ls_number_parameters 258 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0819 _refine_ls_R_factor_gt 0.0462 _refine_ls_wR_factor_ref 0.1031 _refine_ls_wR_factor_gt 0.0911 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C2 C 0.7484(4) 0.2038(3) 0.80718(17) 0.0168(5) Uani 1 1 d . . . C1 C 0.7451(4) 0.1597(3) 0.71482(17) 0.0172(6) Uani 1 1 d . . . B3 B 0.5840(4) 0.1061(3) 0.7995(2) 0.0188(6) Uani 1 1 d . . . H3 H 0.4363 0.1482 0.7975 0.023 Uiso 1 1 calc R . . B4 B 0.6895(5) -0.0079(3) 0.7375(2) 0.0205(7) Uani 1 1 d . . . H4 H 0.6109 -0.0424 0.6950 0.025 Uiso 1 1 calc R . . B5 B 0.9168(5) 0.0296(3) 0.7071(2) 0.0219(7) Uani 1 1 d . . . H5 H 0.9882 0.0201 0.6443 0.026 Uiso 1 1 calc R . . B6 B 0.9511(4) 0.1647(3) 0.7504(2) 0.0195(7) Uani 1 1 d . . . H6 H 1.0433 0.2456 0.7165 0.023 Uiso 1 1 calc R . . B7 B 0.6997(5) 0.0633(4) 0.8954(2) 0.0227(7) Uani 1 1 d . . . H7 H 0.6280 0.0761 0.9575 0.027 Uiso 1 1 calc R . . B8 B 0.6638(5) -0.0731(4) 0.8527(2) 0.0248(7) Uani 1 1 d . . . H8 H 0.5683 -0.1514 0.8867 0.030 Uiso 1 1 calc R . . B9 B 0.8703(5) -0.1204(4) 0.7951(2) 0.0258(8) Uani 1 1 d . . . H9 H 0.9114 -0.2306 0.7910 0.031 Uiso 1 1 calc R . . B10 B 1.0338(5) -0.0140(4) 0.8024(2) 0.0242(7) Uani 1 1 d . . . H10 H 1.1824 -0.0532 0.8030 0.029 Uiso 1 1 calc R . . B11 B 0.9276(4) 0.0981(4) 0.8651(2) 0.0217(7) Uani 1 1 d . . . H11 H 1.0060 0.1331 0.9073 0.026 Uiso 1 1 calc R . . B12 B 0.8766(5) -0.0783(4) 0.8929(2) 0.0264(8) Uani 1 1 d . . . H12 H 0.9216 -0.1605 0.9534 0.032 Uiso 1 1 calc R . . C11 C 0.6839(4) 0.2798(3) 0.63442(17) 0.0187(6) Uani 1 1 d . . . H11A H 0.5597 0.3225 0.6480 0.022 Uiso 1 1 calc R . . H11B H 0.7646 0.3536 0.6222 0.022 Uiso 1 1 calc R . . C12 C 0.6845(4) 0.2351(3) 0.55290(17) 0.0169(6) Uani 1 1 d . . . C13 C 0.8441(4) 0.2349(3) 0.49868(18) 0.0211(6) Uani 1 1 d . . . H13 H 0.9499 0.2582 0.5150 0.025 Uiso 1 1 calc R . . C14 C 0.8514(4) 0.2015(3) 0.42192(19) 0.0246(6) Uani 1 1 d . . . H14 H 0.9612 0.2014 0.3861 0.029 Uiso 1 1 calc R . . C15 C 0.6955(4) 0.1679(3) 0.3976(2) 0.0253(7) Uani 1 1 d . . . H15 H 0.6992 0.1438 0.3453 0.030 Uiso 1 1 calc R . . C16 C 0.5369(4) 0.1697(3) 0.44936(19) 0.0224(6) Uani 1 1 d . . . H16 H 0.4312 0.1478 0.4320 0.027 Uiso 1 1 calc R . . C17 C 0.5282(4) 0.2032(3) 0.52738(18) 0.0187(6) Uani 1 1 d . . . C18 C 0.3498(4) 0.2098(3) 0.5787(2) 0.0218(6) Uani 1 1 d . . . H18A H 0.3684 0.1738 0.6414 0.026 Uiso 1 1 calc R . . H18B H 0.2716 0.1498 0.5653 0.026 Uiso 1 1 calc R . . Br1 Br 0.23046(4) 0.40760(3) 0.55000(2) 0.02343(10) Uani 1 1 d . . . Si1 Si 0.68458(10) 0.39690(8) 0.81488(5) 0.01689(17) Uani 1 1 d . . . C3 C 0.7763(4) 0.5271(3) 0.7153(2) 0.0245(6) Uani 1 1 d . . . H3A H 0.7855 0.6146 0.7284 0.037 Uiso 1 1 calc R . . H3B H 0.6946 0.5475 0.6690 0.037 Uiso 1 1 calc R . . H3C H 0.8967 0.4873 0.6965 0.037 Uiso 1 1 calc R . . C4 C 0.8047(4) 0.3988(3) 0.9088(2) 0.0263(7) Uani 1 1 d . . . H4A H 0.7724 0.4907 0.9196 0.039 Uiso 1 1 calc R . . H4B H 0.9360 0.3821 0.8957 0.039 Uiso 1 1 calc R . . H4C H 0.7686 0.3244 0.9604 0.039 Uiso 1 1 calc R . . C5 C 0.4321(4) 0.4531(3) 0.83473(19) 0.0207(6) Uani 1 1 d . . . C6 C 0.4179(4) 0.6021(3) 0.8466(2) 0.0298(7) Uani 1 1 d . . . H6A H 0.2900 0.6385 0.8558 0.045 Uiso 1 1 calc R . . H6B H 0.4724 0.6658 0.7947 0.045 Uiso 1 1 calc R . . H6C H 0.4822 0.5960 0.8969 0.045 Uiso 1 1 calc R . . C7 C 0.3495(4) 0.3563(4) 0.91875(19) 0.0277(7) Uani 1 1 d . . . C7A H 0.2254 0.3974 0.9313 0.042 Uiso 1 1 calc R . . C7B H 0.4228 0.3467 0.9667 0.042 Uiso 1 1 calc R . . C7C H 0.3478 0.2631 0.9117 0.042 Uiso 1 1 calc R . . C8 C 0.3180(4) 0.4672(3) 0.7594(2) 0.0258(7) Uani 1 1 d . . . C8A H 0.1945 0.5106 0.7709 0.039 Uiso 1 1 calc R . . C8B H 0.3142 0.3735 0.7536 0.039 Uiso 1 1 calc R . . C8C H 0.3727 0.5265 0.7056 0.039 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 C2 0.0199(13) 0.0204(14) 0.0135(13) -0.0079(11) -0.0017(10) -0.0062(11) C1 0.0211(13) 0.0161(13) 0.0161(13) -0.0063(11) -0.0033(11) -0.0033(11) B3 0.0227(16) 0.0185(16) 0.0162(15) -0.0044(13) 0.0002(12) -0.0088(13) B4 0.0302(17) 0.0146(15) 0.0180(16) -0.0048(13) -0.0038(13) -0.0053(13) B5 0.0280(17) 0.0178(16) 0.0204(17) -0.0074(13) -0.0032(13) 0.0000(13) B6 0.0178(15) 0.0191(16) 0.0222(17) -0.0084(13) -0.0004(13) -0.0003(12) B7 0.0260(17) 0.0214(17) 0.0194(17) -0.0020(13) -0.0019(13) -0.0070(13) B8 0.0367(19) 0.0173(16) 0.0196(17) -0.0008(13) -0.0054(14) -0.0082(14) B9 0.0363(19) 0.0154(16) 0.0255(18) -0.0040(14) -0.0121(15) 0.0004(14) B10 0.0266(17) 0.0200(17) 0.0252(18) -0.0081(14) -0.0045(14) 0.0038(13) B11 0.0254(16) 0.0202(16) 0.0198(17) -0.0049(13) -0.0090(13) -0.0007(13) B12 0.039(2) 0.0191(17) 0.0207(17) -0.0020(14) -0.0101(15) -0.0050(14) C11 0.0247(14) 0.0163(14) 0.0157(14) -0.0049(11) -0.0028(11) -0.0032(11) C12 0.0242(14) 0.0101(12) 0.0164(13) -0.0034(10) -0.0057(11) -0.0005(10) C13 0.0236(14) 0.0185(14) 0.0213(15) -0.0052(12) -0.0019(12) -0.0041(11) C14 0.0288(15) 0.0214(15) 0.0208(15) -0.0061(12) 0.0038(12) 0.0001(12) C15 0.0399(18) 0.0182(15) 0.0180(14) -0.0075(12) -0.0067(13) 0.0027(13) C16 0.0311(15) 0.0151(14) 0.0230(15) -0.0060(12) -0.0099(12) -0.0021(12) C17 0.0230(14) 0.0132(13) 0.0183(14) -0.0025(11) -0.0037(11) -0.0004(10) C18 0.0223(14) 0.0143(13) 0.0266(15) -0.0016(12) -0.0033(12) -0.0038(11) Br1 0.02353(15) 0.02006(16) 0.02372(16) -0.00345(11) -0.00223(11) 0.00009(11) Si1 0.0194(4) 0.0173(4) 0.0163(4) -0.0071(3) -0.0014(3) -0.0049(3) C3 0.0336(16) 0.0167(14) 0.0263(16) -0.0100(12) 0.0024(13) -0.0085(12) C4 0.0253(15) 0.0287(17) 0.0306(17) -0.0166(14) -0.0061(13) -0.0015(13) C5 0.0223(14) 0.0216(15) 0.0208(15) -0.0103(12) -0.0017(11) -0.0023(11) C6 0.0308(16) 0.0292(17) 0.0342(18) -0.0184(15) -0.0057(14) 0.0027(13) C7 0.0261(15) 0.0375(19) 0.0202(15) -0.0096(14) 0.0009(12) -0.0056(14) C8 0.0217(14) 0.0293(17) 0.0277(16) -0.0096(13) -0.0048(12) -0.0025(12) _geom_special_details ; All esds (ecept the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matri. 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 approimate (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 B3 B8 1.780(5) . ? B3 B4 1.785(5) . ? B3 H3 1.1200 . ? B4 B9 1.775(5) . ? B4 B5 1.783(5) . ? B4 B8 1.784(5) . ? B4 H4 1.1200 . ? B5 B10 1.774(5) . ? B5 B9 1.779(5) . ? B5 H5 1.1200 . ? B6 B5 1.775(5) . ? B6 B10 1.776(5) . ? B6 B11 1.777(5) . ? B6 H6 1.1200 . ? B7 B3 1.779(5) . ? B7 B8 1.785(5) . ? B7 B12 1.789(5) . ? B7 H7 1.1200 . ? B8 B9 1.786(5) . ? B8 H8 1.1200 . ? B9 H9 1.1200 . ? B10 B9 1.787(5) . ? B10 B12 1.794(5) . ? B10 H10 1.1200 . ? B11 B7 1.779(5) . ? B11 B10 1.780(5) . ? B11 B12 1.781(5) . ? B11 H11 1.1200 . ? B12 B9 1.777(5) . ? B12 B8 1.783(5) . ? B12 H12 1.1200 . ? C1 C11 1.540(4) . ? C1 B5 1.703(4) . ? C1 B4 1.718(4) . ? C1 B6 1.725(4) . ? C1 B3 1.732(4) . ? C2 C1 1.697(4) . ? C2 B7 1.726(4) . ? C2 B3 1.731(4) . ? C2 B6 1.735(4) . ? C2 B11 1.746(4) . ? C2 Si1 1.961(3) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C8 1.536(4) . ? C5 C7 1.540(4) . ? C5 C6 1.553(4) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C7A 0.9800 . ? C7 C7B 0.9800 . ? C7 C7C 0.9800 . ? C8 C8A 0.9800 . ? C8 C8B 0.9800 . ? C8 C8C 0.9800 . ? C11 C12 1.526(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.400(4) . ? C12 C17 1.402(4) . ? C13 C14 1.383(4) . ? C13 H13 0.9500 . ? C14 C15 1.399(4) . ? C14 H14 0.9500 . ? C15 C16 1.373(4) . ? C15 H15 0.9500 . ? C16 C17 1.403(4) . ? C16 H16 0.9500 . ? C17 C18 1.493(4) . ? C18 Br1 1.981(3) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? Si1 C4 1.871(3) . ? Si1 C3 1.879(3) . ? Si1 C5 1.904(3) . ? 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 C1 C2 B7 109.4(2) . . ? C1 C2 B3 60.69(16) . . ? B7 C2 B3 61.94(18) . . ? C1 C2 B6 60.33(17) . . ? B7 C2 B6 112.0(2) . . ? B3 C2 B6 112.0(2) . . ? C1 C2 B11 108.8(2) . . ? B7 C2 B11 61.66(18) . . ? B3 C2 B11 112.1(2) . . ? B6 C2 B11 61.39(18) . . ? C1 C2 Si1 123.56(17) . . ? B7 C2 Si1 119.62(19) . . ? B3 C2 Si1 121.31(18) . . ? B6 C2 Si1 117.84(18) . . ? B11 C2 Si1 117.75(18) . . ? C11 C1 C2 116.8(2) . . ? C11 C1 B5 121.5(2) . . ? C2 C1 B5 111.1(2) . . ? C11 C1 B4 122.4(2) . . ? C2 C1 B4 110.9(2) . . ? B5 C1 B4 62.82(19) . . ? C11 C1 B6 116.5(2) . . ? C2 C1 B6 60.93(17) . . ? B5 C1 B6 62.35(18) . . ? B4 C1 B6 113.7(2) . . ? C11 C1 B3 118.0(2) . . ? C2 C1 B3 60.61(17) . . ? B5 C1 B3 113.7(2) . . ? B4 C1 B3 62.33(19) . . ? B6 C1 B3 112.4(2) . . ? C1 B6 C2 58.74(16) . . ? C1 B6 B5 58.20(17) . . ? C2 B6 B5 106.0(2) . . ? C1 B6 B10 105.2(2) . . ? C2 B6 B10 106.5(2) . . ? B5 B6 B10 59.95(19) . . ? C1 B6 B11 106.1(2) . . ? C2 B6 B11 59.58(17) . . ? B5 B6 B11 108.0(2) . . ? B10 B6 B11 60.12(19) . . ? C1 B6 H6 123.9 . . ? C2 B6 H6 122.9 . . ? B5 B6 H6 122.3 . . ? B10 B6 H6 122.5 . . ? B11 B6 H6 121.7 . . ? C2 B11 B6 59.02(17) . . ? C2 B11 B7 58.64(17) . . ? B6 B11 B7 107.6(2) . . ? C2 B11 B10 106.0(2) . . ? B6 B11 B10 59.92(18) . . ? B7 B11 B10 108.6(2) . . ? C2 B11 B12 105.8(2) . . ? B6 B11 B12 108.1(2) . . ? B7 B11 B12 60.3(2) . . ? B10 B11 B12 60.5(2) . . ? C2 B11 H11 124.0 . . ? B6 B11 H11 121.8 . . ? B7 B11 H11 121.6 . . ? B10 B11 H11 121.7 . . ? B12 B11 H11 121.9 . . ? C2 B7 B3 59.15(17) . . ? C2 B7 B11 59.70(17) . . ? B3 B7 B11 108.2(2) . . ? C2 B7 B8 106.1(2) . . ? B3 B7 B8 59.92(18) . . ? B11 B7 B8 108.0(3) . . ? C2 B7 B12 106.3(2) . . ? B3 B7 B12 107.8(2) . . ? B11 B7 B12 59.9(2) . . ? B8 B7 B12 59.9(2) . . ? C2 B7 H7 123.3 . . ? B3 B7 H7 121.7 . . ? B11 B7 H7 121.4 . . ? B8 B7 H7 122.2 . . ? B12 B7 H7 122.2 . . ? C2 B3 C1 58.70(16) . . ? C2 B3 B7 58.91(17) . . ? C1 B3 B7 105.5(2) . . ? C2 B3 B8 106.2(2) . . ? C1 B3 B8 105.1(2) . . ? B7 B3 B8 60.21(19) . . ? C2 B3 B4 106.3(2) . . ? C1 B3 B4 58.44(17) . . ? B7 B3 B4 108.1(2) . . ? B8 B3 B4 60.04(19) . . ? C2 B3 H3 123.1 . . ? C1 B3 H3 124.1 . . ? B7 B3 H3 122.0 . . ? B8 B3 H3 122.6 . . ? B4 B3 H3 122.0 . . ? C1 B4 B9 105.1(2) . . ? C1 B4 B5 58.18(17) . . ? B9 B4 B5 60.01(19) . . ? C1 B4 B8 105.6(2) . . ? B9 B4 B8 60.2(2) . . ? B5 B4 B8 108.0(2) . . ? C1 B4 B3 59.23(17) . . ? B9 B4 B3 107.8(2) . . ? B5 B4 B3 107.4(2) . . ? B8 B4 B3 59.83(18) . . ? C1 B4 H4 124.3 . . ? B9 B4 H4 122.2 . . ? B5 B4 H4 122.0 . . ? B8 B4 H4 122.0 . . ? B3 B4 H4 121.7 . . ? C1 B5 B10 106.3(2) . . ? C1 B5 B6 59.45(17) . . ? B10 B5 B6 60.07(18) . . ? C1 B5 B9 105.5(2) . . ? B10 B5 B9 60.40(19) . . ? B6 B5 B9 108.1(2) . . ? C1 B5 B4 59.00(18) . . ? B10 B5 B4 108.5(2) . . ? B6 B5 B4 108.3(2) . . ? B9 B5 B4 59.78(19) . . ? C1 B5 H5 123.7 . . ? B10 B5 H5 121.7 . . ? B6 B5 H5 121.4 . . ? B9 B5 H5 122.3 . . ? B4 B5 H5 121.5 . . ? B5 B10 B6 59.98(18) . . ? B5 B10 B11 107.9(2) . . ? B6 B10 B11 59.96(18) . . ? B5 B10 B9 59.93(19) . . ? B6 B10 B9 107.6(2) . . ? B11 B10 B9 107.4(2) . . ? B5 B10 B12 107.5(2) . . ? B6 B10 B12 107.6(2) . . ? B11 B10 B12 59.79(19) . . ? B9 B10 B12 59.5(2) . . ? B5 B10 H10 121.8 . . ? B6 B10 H10 121.8 . . ? B11 B10 H10 121.9 . . ? B9 B10 H10 122.1 . . ? B12 B10 H10 122.2 . . ? B9 B12 B11 107.8(2) . . ? B9 B12 B8 60.2(2) . . ? B11 B12 B8 108.0(2) . . ? B9 B12 B7 107.9(2) . . ? B11 B12 B7 59.80(19) . . ? B8 B12 B7 60.0(2) . . ? B9 B12 B10 60.1(2) . . ? B11 B12 B10 59.7(2) . . ? B8 B12 B10 108.2(2) . . ? B7 B12 B10 107.6(2) . . ? B9 B12 H12 121.7 . . ? B11 B12 H12 121.9 . . ? B8 B12 H12 121.5 . . ? B7 B12 H12 122.0 . . ? B10 B12 H12 121.8 . . ? B3 B8 B12 108.0(2) . . ? B3 B8 B4 60.13(18) . . ? B12 B8 B4 107.7(3) . . ? B3 B8 B7 59.87(18) . . ? B12 B8 B7 60.17(19) . . ? B4 B8 B7 107.9(2) . . ? B3 B8 B9 107.6(2) . . ? B12 B8 B9 59.7(2) . . ? B4 B8 B9 59.63(19) . . ? B7 B8 B9 107.6(2) . . ? B3 B8 H8 121.8 . . ? B12 B8 H8 121.7 . . ? B4 B8 H8 121.8 . . ? B7 B8 H8 121.8 . . ? B9 B8 H8 122.2 . . ? B4 B9 B12 108.4(2) . . ? B4 B9 B5 60.21(18) . . ? B12 B9 B5 108.1(2) . . ? B4 B9 B8 60.12(19) . . ? B12 B9 B8 60.0(2) . . ? B5 B9 B8 108.1(2) . . ? B4 B9 B10 108.3(2) . . ? B12 B9 B10 60.5(2) . . ? B5 B9 B10 59.67(19) . . ? B8 B9 B10 108.4(2) . . ? B4 B9 H9 121.4 . . ? B12 B9 H9 121.5 . . ? B5 B9 H9 121.9 . . ? B8 B9 H9 121.6 . . ? B10 B9 H9 121.5 . . ? C12 C11 C1 114.8(2) . . ? C12 C11 H11A 108.6 . . ? C1 C11 H11A 108.6 . . ? C12 C11 H11B 108.6 . . ? C1 C11 H11B 108.6 . . ? H11A C11 H11B 107.5 . . ? C13 C12 C17 118.7(3) . . ? C13 C12 C11 118.6(2) . . ? C17 C12 C11 122.5(3) . . ? C14 C13 C12 121.5(3) . . ? C14 C13 H13 119.2 . . ? C12 C13 H13 119.2 . . ? C13 C14 C15 119.3(3) . . ? C13 C14 H14 120.3 . . ? C15 C14 H14 120.3 . . ? C16 C15 C14 119.9(3) . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C15 C16 C17 121.2(3) . . ? C15 C16 H16 119.4 . . ? C17 C16 H16 119.4 . . ? C12 C17 C16 119.3(3) . . ? C12 C17 C18 122.1(3) . . ? C16 C17 C18 118.6(3) . . ? C17 C18 Br1 109.44(19) . . ? C17 C18 H18A 109.8 . . ? Br1 C18 H18A 109.8 . . ? C17 C18 H18B 109.8 . . ? Br1 C18 H18B 109.8 . . ? H18A C18 H18B 108.2 . . ? C4 Si1 C3 108.02(15) . . ? C4 Si1 C5 109.08(13) . . ? C3 Si1 C5 109.27(14) . . ? C4 Si1 C2 104.49(13) . . ? C3 Si1 C2 110.76(13) . . ? C5 Si1 C2 114.93(12) . . ? Si1 C3 H3A 109.5 . . ? Si1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Si1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? Si1 C4 H4A 109.5 . . ? Si1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? Si1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C8 C5 C7 109.5(2) . . ? C8 C5 C6 107.2(2) . . ? C7 C5 C6 107.5(2) . . ? C8 C5 Si1 114.7(2) . . ? C7 C5 Si1 112.3(2) . . ? C6 C5 Si1 105.3(2) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C7 C7A 109.5 . . ? C5 C7 C7B 109.5 . . ? C7A C7 C7B 109.5 . . ? C5 C7 C7C 109.5 . . ? C7A C7 C7C 109.5 . . ? C7B C7 C7C 109.5 . . ? C5 C8 C8A 109.5 . . ? C5 C8 C8B 109.5 . . ? C8A C8 C8B 109.5 . . ? C5 C8 C8C 109.5 . . ? C8A C8 C8C 109.5 . . ? C8B C8 C8C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag B7 C2 C1 C11 148.2(2) . . . . ? B3 C2 C1 C11 108.6(3) . . . . ? B6 C2 C1 C11 -106.9(3) . . . . ? B11 C2 C1 C11 -146.1(2) . . . . ? Si1 C2 C1 C11 -1.4(3) . . . . ? B7 C2 C1 B5 -66.4(3) . . . . ? B3 C2 C1 B5 -106.1(2) . . . . ? B6 C2 C1 B5 38.4(2) . . . . ? B11 C2 C1 B5 -0.7(3) . . . . ? Si1 C2 C1 B5 143.9(2) . . . . ? B7 C2 C1 B4 1.4(3) . . . . ? B3 C2 C1 B4 -38.2(2) . . . . ? B6 C2 C1 B4 106.3(2) . . . . ? B11 C2 C1 B4 67.1(3) . . . . ? Si1 C2 C1 B4 -148.22(19) . . . . ? B7 C2 C1 B6 -104.8(2) . . . . ? B3 C2 C1 B6 -144.5(2) . . . . ? B11 C2 C1 B6 -39.2(2) . . . . ? Si1 C2 C1 B6 105.5(2) . . . . ? B7 C2 C1 B3 39.6(2) . . . . ? B6 C2 C1 B3 144.5(2) . . . . ? B11 C2 C1 B3 105.3(2) . . . . ? Si1 C2 C1 B3 -110.0(2) . . . . ? C11 C1 B6 C2 107.4(3) . . . . ? B5 C1 B6 C2 -139.1(2) . . . . ? B4 C1 B6 C2 -101.6(2) . . . . ? B3 C1 B6 C2 -33.2(2) . . . . ? C11 C1 B6 B5 -113.5(3) . . . . ? C2 C1 B6 B5 139.1(2) . . . . ? B4 C1 B6 B5 37.5(2) . . . . ? B3 C1 B6 B5 105.9(2) . . . . ? C11 C1 B6 B10 -152.2(2) . . . . ? C2 C1 B6 B10 100.4(2) . . . . ? B5 C1 B6 B10 -38.8(2) . . . . ? B4 C1 B6 B10 -1.3(3) . . . . ? B3 C1 B6 B10 67.1(3) . . . . ? C11 C1 B6 B11 145.1(2) . . . . ? C2 C1 B6 B11 37.7(2) . . . . ? B5 C1 B6 B11 -101.5(2) . . . . ? B4 C1 B6 B11 -64.0(3) . . . . ? B3 C1 B6 B11 4.5(3) . . . . ? B7 C2 B6 C1 100.5(2) . . . . ? B3 C2 B6 C1 33.1(2) . . . . ? B11 C2 B6 C1 137.1(2) . . . . ? Si1 C2 B6 C1 -114.8(2) . . . . ? C1 C2 B6 B5 -35.35(19) . . . . ? B7 C2 B6 B5 65.2(3) . . . . ? B3 C2 B6 B5 -2.2(3) . . . . ? B11 C2 B6 B5 101.7(2) . . . . ? Si1 C2 B6 B5 -150.10(19) . . . . ? C1 C2 B6 B10 -98.1(2) . . . . ? B7 C2 B6 B10 2.5(3) . . . . ? B3 C2 B6 B10 -65.0(3) . . . . ? B11 C2 B6 B10 39.0(2) . . . . ? Si1 C2 B6 B10 147.17(19) . . . . ? C1 C2 B6 B11 -137.1(2) . . . . ? B7 C2 B6 B11 -36.5(2) . . . . ? B3 C2 B6 B11 -104.0(2) . . . . ? Si1 C2 B6 B11 108.2(2) . . . . ? C1 C2 B11 B6 38.7(2) . . . . ? B7 C2 B11 B6 141.1(2) . . . . ? B3 C2 B11 B6 103.8(2) . . . . ? Si1 C2 B11 B6 -108.3(2) . . . . ? C1 C2 B11 B7 -102.5(2) . . . . ? B3 C2 B11 B7 -37.3(2) . . . . ? B6 C2 B11 B7 -141.1(2) . . . . ? Si1 C2 B11 B7 110.5(2) . . . . ? C1 C2 B11 B10 -0.1(3) . . . . ? B7 C2 B11 B10 102.4(3) . . . . ? B3 C2 B11 B10 65.0(3) . . . . ? B6 C2 B11 B10 -38.8(2) . . . . ? Si1 C2 B11 B10 -147.1(2) . . . . ? C1 C2 B11 B12 -63.3(3) . . . . ? B7 C2 B11 B12 39.2(2) . . . . ? B3 C2 B11 B12 1.9(3) . . . . ? B6 C2 B11 B12 -102.0(3) . . . . ? Si1 C2 B11 B12 149.7(2) . . . . ? C1 B6 B11 C2 -37.29(19) . . . . ? B5 B6 B11 C2 -98.4(2) . . . . ? B10 B6 B11 C2 -135.9(2) . . . . ? C1 B6 B11 B7 -3.1(3) . . . . ? C2 B6 B11 B7 34.2(2) . . . . ? B5 B6 B11 B7 -64.2(3) . . . . ? B10 B6 B11 B7 -101.7(3) . . . . ? C1 B6 B11 B10 98.6(2) . . . . ? C2 B6 B11 B10 135.9(2) . . . . ? B5 B6 B11 B10 37.5(2) . . . . ? C1 B6 B11 B12 60.6(3) . . . . ? C2 B6 B11 B12 97.9(2) . . . . ? B5 B6 B11 B12 -0.5(3) . . . . ? B10 B6 B11 B12 -38.0(2) . . . . ? C1 C2 B7 B3 -39.1(2) . . . . ? B6 C2 B7 B3 -104.0(2) . . . . ? B11 C2 B7 B3 -140.4(2) . . . . ? Si1 C2 B7 B3 112.0(2) . . . . ? C1 C2 B7 B11 101.4(2) . . . . ? B3 C2 B7 B11 140.4(2) . . . . ? B6 C2 B7 B11 36.4(2) . . . . ? Si1 C2 B7 B11 -107.6(2) . . . . ? C1 C2 B7 B8 -0.3(3) . . . . ? B3 C2 B7 B8 38.7(2) . . . . ? B6 C2 B7 B8 -65.3(3) . . . . ? B11 C2 B7 B8 -101.7(3) . . . . ? Si1 C2 B7 B8 150.7(2) . . . . ? C1 C2 B7 B12 62.2(3) . . . . ? B3 C2 B7 B12 101.3(3) . . . . ? B6 C2 B7 B12 -2.7(3) . . . . ? B11 C2 B7 B12 -39.1(2) . . . . ? Si1 C2 B7 B12 -146.7(2) . . . . ? B6 B11 B7 C2 -34.3(2) . . . . ? B10 B11 B7 C2 -97.7(2) . . . . ? B12 B11 B7 C2 -135.6(2) . . . . ? C2 B11 B7 B3 35.1(2) . . . . ? B6 B11 B7 B3 0.8(3) . . . . ? B10 B11 B7 B3 -62.6(3) . . . . ? B12 B11 B7 B3 -100.4(3) . . . . ? C2 B11 B7 B8 98.5(2) . . . . ? B6 B11 B7 B8 64.2(3) . . . . ? B10 B11 B7 B8 0.8(3) . . . . ? B12 B11 B7 B8 -37.0(2) . . . . ? C2 B11 B7 B12 135.6(2) . . . . ? B6 B11 B7 B12 101.2(3) . . . . ? B10 B11 B7 B12 37.8(2) . . . . ? B7 C2 B3 C1 -137.0(2) . . . . ? B6 C2 B3 C1 -33.0(2) . . . . ? B11 C2 B3 C1 -99.8(2) . . . . ? Si1 C2 B3 C1 113.6(2) . . . . ? C1 C2 B3 B7 137.0(2) . . . . ? B6 C2 B3 B7 104.0(2) . . . . ? B11 C2 B3 B7 37.2(2) . . . . ? Si1 C2 B3 B7 -109.4(2) . . . . ? C1 C2 B3 B8 98.2(2) . . . . ? B7 C2 B3 B8 -38.9(2) . . . . ? B6 C2 B3 B8 65.2(3) . . . . ? B11 C2 B3 B8 -1.7(3) . . . . ? Si1 C2 B3 B8 -148.2(2) . . . . ? C1 C2 B3 B4 35.36(19) . . . . ? B7 C2 B3 B4 -101.7(2) . . . . ? B6 C2 B3 B4 2.4(3) . . . . ? B11 C2 B3 B4 -64.5(3) . . . . ? Si1 C2 B3 B4 148.98(18) . . . . ? C11 C1 B3 C2 -106.7(3) . . . . ? B5 C1 B3 C2 101.8(2) . . . . ? B4 C1 B3 C2 139.3(2) . . . . ? B6 C1 B3 C2 33.3(2) . . . . ? C11 C1 B3 B7 -143.9(2) . . . . ? C2 C1 B3 B7 -37.3(2) . . . . ? B5 C1 B3 B7 64.5(3) . . . . ? B4 C1 B3 B7 102.0(2) . . . . ? B6 C1 B3 B7 -4.0(3) . . . . ? C11 C1 B3 B8 153.4(2) . . . . ? C2 C1 B3 B8 -100.0(2) . . . . ? B5 C1 B3 B8 1.8(3) . . . . ? B4 C1 B3 B8 39.4(2) . . . . ? B6 C1 B3 B8 -66.6(3) . . . . ? C11 C1 B3 B4 114.0(3) . . . . ? C2 C1 B3 B4 -139.3(2) . . . . ? B5 C1 B3 B4 -37.5(2) . . . . ? B6 C1 B3 B4 -106.0(2) . . . . ? B11 B7 B3 C2 -35.4(2) . . . . ? B8 B7 B3 C2 -136.0(2) . . . . ? B12 B7 B3 C2 -98.7(2) . . . . ? C2 B7 B3 C1 37.2(2) . . . . ? B11 B7 B3 C1 1.8(3) . . . . ? B8 B7 B3 C1 -98.8(2) . . . . ? B12 B7 B3 C1 -61.5(3) . . . . ? C2 B7 B3 B8 136.0(2) . . . . ? B11 B7 B3 B8 100.6(3) . . . . ? B12 B7 B3 B8 37.3(2) . . . . ? C2 B7 B3 B4 98.5(2) . . . . ? B11 B7 B3 B4 63.1(3) . . . . ? B8 B7 B3 B4 -37.6(2) . . . . ? B12 B7 B3 B4 -0.2(3) . . . . ? C11 C1 B4 B9 150.8(3) . . . . ? C2 C1 B4 B9 -64.6(3) . . . . ? B5 C1 B4 B9 39.1(2) . . . . ? B6 C1 B4 B9 1.8(3) . . . . ? B3 C1 B4 B9 -102.1(2) . . . . ? C11 C1 B4 B5 111.7(3) . . . . ? C2 C1 B4 B5 -103.7(2) . . . . ? B6 C1 B4 B5 -37.3(2) . . . . ? B3 C1 B4 B5 -141.2(2) . . . . ? C11 C1 B4 B8 -146.5(3) . . . . ? C2 C1 B4 B8 -1.9(3) . . . . ? B5 C1 B4 B8 101.8(2) . . . . ? B6 C1 B4 B8 64.5(3) . . . . ? B3 C1 B4 B8 -39.4(2) . . . . ? C11 C1 B4 B3 -107.1(3) . . . . ? C2 C1 B4 B3 37.5(2) . . . . ? B5 C1 B4 B3 141.2(2) . . . . ? B6 C1 B4 B3 103.9(2) . . . . ? C2 B3 B4 C1 -35.48(19) . . . . ? B7 B3 B4 C1 -97.4(2) . . . . ? B8 B3 B4 C1 -135.0(2) . . . . ? C2 B3 B4 B9 61.8(3) . . . . ? C1 B3 B4 B9 97.2(2) . . . . ? B7 B3 B4 B9 -0.2(3) . . . . ? B8 B3 B4 B9 -37.8(2) . . . . ? C2 B3 B4 B5 -1.5(3) . . . . ? C1 B3 B4 B5 33.9(2) . . . . ? B7 B3 B4 B5 -63.5(3) . . . . ? B8 B3 B4 B5 -101.1(2) . . . . ? C2 B3 B4 B8 99.6(2) . . . . ? C1 B3 B4 B8 135.0(2) . . . . ? B7 B3 B4 B8 37.6(2) . . . . ? C11 C1 B5 B10 144.7(3) . . . . ? C2 C1 B5 B10 1.3(3) . . . . ? B4 C1 B5 B10 -102.2(3) . . . . ? B6 C1 B5 B10 39.1(2) . . . . ? B3 C1 B5 B10 -64.8(3) . . . . ? C11 C1 B5 B6 105.7(3) . . . . ? C2 C1 B5 B6 -37.8(2) . . . . ? B4 C1 B5 B6 -141.2(2) . . . . ? B3 C1 B5 B6 -103.9(2) . . . . ? C11 C1 B5 B9 -152.2(2) . . . . ? C2 C1 B5 B9 64.3(3) . . . . ? B4 C1 B5 B9 -39.1(2) . . . . ? B6 C1 B5 B9 102.1(2) . . . . ? B3 C1 B5 B9 -1.8(3) . . . . ? C11 C1 B5 B4 -113.1(3) . . . . ? C2 C1 B5 B4 103.4(2) . . . . ? B6 C1 B5 B4 141.2(2) . . . . ? B3 C1 B5 B4 37.3(2) . . . . ? C2 B6 B5 C1 35.59(19) . . . . ? B10 B6 B5 C1 135.7(2) . . . . ? B11 B6 B5 C1 98.2(2) . . . . ? C1 B6 B5 B10 -135.7(2) . . . . ? C2 B6 B5 B10 -100.1(2) . . . . ? B11 B6 B5 B10 -37.6(2) . . . . ? C1 B6 B5 B9 -97.7(3) . . . . ? C2 B6 B5 B9 -62.1(3) . . . . ? B10 B6 B5 B9 38.0(2) . . . . ? B11 B6 B5 B9 0.5(3) . . . . ? C1 B6 B5 B4 -34.4(2) . . . . ? C2 B6 B5 B4 1.2(3) . . . . ? B10 B6 B5 B4 101.3(3) . . . . ? B11 B6 B5 B4 63.7(3) . . . . ? B9 B4 B5 C1 -135.3(2) . . . . ? B8 B4 B5 C1 -97.5(2) . . . . ? B3 B4 B5 C1 -34.4(2) . . . . ? C1 B4 B5 B10 98.3(2) . . . . ? B9 B4 B5 B10 -37.0(2) . . . . ? B8 B4 B5 B10 0.8(3) . . . . ? B3 B4 B5 B10 63.9(3) . . . . ? C1 B4 B5 B6 34.6(2) . . . . ? B9 B4 B5 B6 -100.7(3) . . . . ? B8 B4 B5 B6 -62.9(3) . . . . ? B3 B4 B5 B6 0.2(3) . . . . ? C1 B4 B5 B9 135.3(2) . . . . ? B8 B4 B5 B9 37.8(2) . . . . ? B3 B4 B5 B9 100.9(2) . . . . ? C1 B5 B10 B6 -38.8(2) . . . . ? B9 B5 B10 B6 -137.7(2) . . . . ? B4 B5 B10 B6 -100.9(2) . . . . ? C1 B5 B10 B11 -1.3(3) . . . . ? B6 B5 B10 B11 37.5(2) . . . . ? B9 B5 B10 B11 -100.2(3) . . . . ? B4 B5 B10 B11 -63.4(3) . . . . ? C1 B5 B10 B9 98.9(3) . . . . ? B6 B5 B10 B9 137.7(2) . . . . ? B4 B5 B10 B9 36.8(2) . . . . ? C1 B5 B10 B12 61.8(3) . . . . ? B6 B5 B10 B12 100.6(2) . . . . ? B9 B5 B10 B12 -37.1(2) . . . . ? B4 B5 B10 B12 -0.3(3) . . . . ? C1 B6 B10 B5 37.9(2) . . . . ? C2 B6 B10 B5 99.2(2) . . . . ? B11 B6 B10 B5 138.0(2) . . . . ? C1 B6 B10 B11 -100.1(2) . . . . ? C2 B6 B10 B11 -38.8(2) . . . . ? B5 B6 B10 B11 -138.0(2) . . . . ? C1 B6 B10 B9 0.2(3) . . . . ? C2 B6 B10 B9 61.5(3) . . . . ? B5 B6 B10 B9 -37.7(2) . . . . ? B11 B6 B10 B9 100.3(3) . . . . ? C1 B6 B10 B12 -62.5(3) . . . . ? C2 B6 B10 B12 -1.2(3) . . . . ? B5 B6 B10 B12 -100.4(3) . . . . ? B11 B6 B10 B12 37.6(2) . . . . ? C2 B11 B10 B5 0.9(3) . . . . ? B6 B11 B10 B5 -37.5(2) . . . . ? B7 B11 B10 B5 62.5(3) . . . . ? B12 B11 B10 B5 100.3(3) . . . . ? C2 B11 B10 B6 38.4(2) . . . . ? B7 B11 B10 B6 100.0(2) . . . . ? B12 B11 B10 B6 137.7(2) . . . . ? C2 B11 B10 B9 -62.3(3) . . . . ? B6 B11 B10 B9 -100.7(2) . . . . ? B7 B11 B10 B9 -0.7(3) . . . . ? B12 B11 B10 B9 37.0(2) . . . . ? C2 B11 B10 B12 -99.4(2) . . . . ? B6 B11 B10 B12 -137.7(2) . . . . ? B7 B11 B10 B12 -37.7(2) . . . . ? C2 B11 B12 B9 62.3(3) . . . . ? B6 B11 B12 B9 0.4(3) . . . . ? B7 B11 B12 B9 100.7(3) . . . . ? B10 B11 B12 B9 -37.4(2) . . . . ? C2 B11 B12 B8 -1.3(3) . . . . ? B6 B11 B12 B8 -63.3(3) . . . . ? B7 B11 B12 B8 37.1(2) . . . . ? B10 B11 B12 B8 -101.0(3) . . . . ? C2 B11 B12 B7 -38.4(2) . . . . ? B6 B11 B12 B7 -100.4(2) . . . . ? B10 B11 B12 B7 -138.1(2) . . . . ? C2 B11 B12 B10 99.7(2) . . . . ? B6 B11 B12 B10 37.8(2) . . . . ? B7 B11 B12 B10 138.1(2) . . . . ? C2 B7 B12 B9 -61.6(3) . . . . ? B3 B7 B12 B9 0.6(3) . . . . ? B11 B7 B12 B9 -100.6(3) . . . . ? B8 B7 B12 B9 37.9(2) . . . . ? C2 B7 B12 B11 39.0(2) . . . . ? B3 B7 B12 B11 101.2(2) . . . . ? B8 B7 B12 B11 138.5(2) . . . . ? C2 B7 B12 B8 -99.5(2) . . . . ? B3 B7 B12 B8 -37.3(2) . . . . ? B11 B7 B12 B8 -138.5(2) . . . . ? C2 B7 B12 B10 1.8(3) . . . . ? B3 B7 B12 B10 64.0(3) . . . . ? B11 B7 B12 B10 -37.2(2) . . . . ? B8 B7 B12 B10 101.3(3) . . . . ? B5 B10 B12 B9 37.3(2) . . . . ? B6 B10 B12 B9 100.5(2) . . . . ? B11 B10 B12 B9 138.2(2) . . . . ? B5 B10 B12 B11 -100.9(2) . . . . ? B6 B10 B12 B11 -37.6(2) . . . . ? B9 B10 B12 B11 -138.2(2) . . . . ? B5 B10 B12 B8 -0.2(3) . . . . ? B6 B10 B12 B8 63.0(3) . . . . ? B11 B10 B12 B8 100.6(3) . . . . ? B9 B10 B12 B8 -37.5(2) . . . . ? B5 B10 B12 B7 -63.6(3) . . . . ? B6 B10 B12 B7 -0.4(3) . . . . ? B11 B10 B12 B7 37.3(2) . . . . ? B9 B10 B12 B7 -100.9(2) . . . . ? C2 B3 B8 B12 0.7(3) . . . . ? C1 B3 B8 B12 61.9(3) . . . . ? B7 B3 B8 B12 -37.5(2) . . . . ? B4 B3 B8 B12 100.5(3) . . . . ? C2 B3 B8 B4 -99.8(2) . . . . ? C1 B3 B8 B4 -38.6(2) . . . . ? B7 B3 B8 B4 -138.0(2) . . . . ? C2 B3 B8 B7 38.3(2) . . . . ? C1 B3 B8 B7 99.4(2) . . . . ? B4 B3 B8 B7 138.0(2) . . . . ? C2 B3 B8 B9 -62.3(3) . . . . ? C1 B3 B8 B9 -1.1(3) . . . . ? B7 B3 B8 B9 -100.6(3) . . . . ? B4 B3 B8 B9 37.5(2) . . . . ? B9 B12 B8 B3 -100.3(3) . . . . ? B11 B12 B8 B3 0.4(3) . . . . ? B7 B12 B8 B3 37.4(2) . . . . ? B10 B12 B8 B3 -62.8(3) . . . . ? B9 B12 B8 B4 -36.7(2) . . . . ? B11 B12 B8 B4 63.9(3) . . . . ? B7 B12 B8 B4 100.9(3) . . . . ? B10 B12 B8 B4 0.7(3) . . . . ? B9 B12 B8 B7 -137.6(2) . . . . ? B11 B12 B8 B7 -37.0(2) . . . . ? B10 B12 B8 B7 -100.2(3) . . . . ? B11 B12 B8 B9 100.6(3) . . . . ? B7 B12 B8 B9 137.6(2) . . . . ? B10 B12 B8 B9 37.5(2) . . . . ? C1 B4 B8 B3 39.1(2) . . . . ? B9 B4 B8 B3 137.8(2) . . . . ? B5 B4 B8 B3 100.1(2) . . . . ? C1 B4 B8 B12 -61.9(3) . . . . ? B9 B4 B8 B12 36.8(2) . . . . ? B5 B4 B8 B12 -0.9(3) . . . . ? B3 B4 B8 B12 -101.0(3) . . . . ? C1 B4 B8 B7 1.6(3) . . . . ? B9 B4 B8 B7 100.3(3) . . . . ? B5 B4 B8 B7 62.6(3) . . . . ? B3 B4 B8 B7 -37.4(2) . . . . ? C1 B4 B8 B9 -98.7(2) . . . . ? B5 B4 B8 B9 -37.7(2) . . . . ? B3 B4 B8 B9 -137.8(2) . . . . ? C2 B7 B8 B3 -38.4(2) . . . . ? B11 B7 B8 B3 -101.1(2) . . . . ? B12 B7 B8 B3 -138.1(3) . . . . ? C2 B7 B8 B12 99.8(2) . . . . ? B3 B7 B8 B12 138.1(3) . . . . ? B11 B7 B8 B12 37.1(2) . . . . ? C2 B7 B8 B4 -0.8(3) . . . . ? B3 B7 B8 B4 37.5(2) . . . . ? B11 B7 B8 B4 -63.5(3) . . . . ? B12 B7 B8 B4 -100.6(3) . . . . ? C2 B7 B8 B9 62.1(3) . . . . ? B3 B7 B8 B9 100.5(2) . . . . ? B11 B7 B8 B9 -0.6(3) . . . . ? B12 B7 B8 B9 -37.6(2) . . . . ? C1 B4 B9 B12 62.5(3) . . . . ? B5 B4 B9 B12 100.7(3) . . . . ? B8 B4 B9 B12 -37.1(2) . . . . ? B3 B4 B9 B12 0.5(3) . . . . ? C1 B4 B9 B5 -38.2(2) . . . . ? B8 B4 B9 B5 -137.8(2) . . . . ? B3 B4 B9 B5 -100.2(2) . . . . ? C1 B4 B9 B8 99.6(2) . . . . ? B5 B4 B9 B8 137.8(2) . . . . ? B3 B4 B9 B8 37.6(2) . . . . ? C1 B4 B9 B10 -1.6(3) . . . . ? B5 B4 B9 B10 36.7(2) . . . . ? B8 B4 B9 B10 -101.1(3) . . . . ? B3 B4 B9 B10 -63.5(3) . . . . ? B11 B12 B9 B4 -63.8(3) . . . . ? B8 B12 B9 B4 37.1(2) . . . . ? B7 B12 B9 B4 -0.7(3) . . . . ? B10 B12 B9 B4 -101.1(3) . . . . ? B11 B12 B9 B5 -0.1(3) . . . . ? B8 B12 B9 B5 100.9(3) . . . . ? B7 B12 B9 B5 63.1(3) . . . . ? B10 B12 B9 B5 -37.3(2) . . . . ? B11 B12 B9 B8 -101.0(3) . . . . ? B7 B12 B9 B8 -37.8(2) . . . . ? B10 B12 B9 B8 -138.2(2) . . . . ? B11 B12 B9 B10 37.2(2) . . . . ? B8 B12 B9 B10 138.2(2) . . . . ? B7 B12 B9 B10 100.4(3) . . . . ? C1 B5 B9 B4 38.7(2) . . . . ? B10 B5 B9 B4 138.9(2) . . . . ? B6 B5 B9 B4 101.0(2) . . . . ? C1 B5 B9 B12 -62.6(3) . . . . ? B10 B5 B9 B12 37.7(2) . . . . ? B6 B5 B9 B12 -0.2(3) . . . . ? B4 B5 B9 B12 -101.3(3) . . . . ? C1 B5 B9 B8 0.9(3) . . . . ? B10 B5 B9 B8 101.2(3) . . . . ? B6 B5 B9 B8 63.3(3) . . . . ? B4 B5 B9 B8 -37.8(2) . . . . ? C1 B5 B9 B10 -100.2(2) . . . . ? B6 B5 B9 B10 -37.9(2) . . . . ? B4 B5 B9 B10 -138.9(2) . . . . ? B3 B8 B9 B4 -37.7(2) . . . . ? B12 B8 B9 B4 -138.7(2) . . . . ? B7 B8 B9 B4 -100.8(2) . . . . ? B3 B8 B9 B12 101.0(3) . . . . ? B4 B8 B9 B12 138.7(2) . . . . ? B7 B8 B9 B12 37.8(2) . . . . ? B3 B8 B9 B5 0.1(3) . . . . ? B12 B8 B9 B5 -100.9(3) . . . . ? B4 B8 B9 B5 37.8(2) . . . . ? B7 B8 B9 B5 -63.0(3) . . . . ? B3 B8 B9 B10 63.3(3) . . . . ? B12 B8 B9 B10 -37.7(2) . . . . ? B4 B8 B9 B10 101.0(3) . . . . ? B7 B8 B9 B10 0.2(3) . . . . ? B5 B10 B9 B4 -36.9(2) . . . . ? B6 B10 B9 B4 0.8(3) . . . . ? B11 B10 B9 B4 64.0(3) . . . . ? B12 B10 B9 B4 101.2(3) . . . . ? B5 B10 B9 B12 -138.1(2) . . . . ? B6 B10 B9 B12 -100.4(3) . . . . ? B11 B10 B9 B12 -37.2(2) . . . . ? B6 B10 B9 B5 37.7(2) . . . . ? B11 B10 B9 B5 100.9(2) . . . . ? B12 B10 B9 B5 138.1(2) . . . . ? B5 B10 B9 B8 -100.6(2) . . . . ? B6 B10 B9 B8 -62.9(3) . . . . ? B11 B10 B9 B8 0.3(3) . . . . ? B12 B10 B9 B8 37.5(2) . . . . ? C2 C1 C11 C12 179.6(2) . . . . ? B5 C1 C11 C12 38.1(4) . . . . ? B4 C1 C11 C12 -37.7(4) . . . . ? B6 C1 C11 C12 110.5(3) . . . . ? B3 C1 C11 C12 -111.1(3) . . . . ? C1 C11 C12 C13 -87.9(3) . . . . ? C1 C11 C12 C17 96.4(3) . . . . ? C17 C12 C13 C14 -1.3(4) . . . . ? C11 C12 C13 C14 -177.1(3) . . . . ? C12 C13 C14 C15 0.3(4) . . . . ? C13 C14 C15 C16 0.7(4) . . . . ? C14 C15 C16 C17 -0.7(4) . . . . ? C13 C12 C17 C16 1.2(4) . . . . ? C11 C12 C17 C16 176.9(2) . . . . ? C13 C12 C17 C18 -176.2(3) . . . . ? C11 C12 C17 C18 -0.5(4) . . . . ? C15 C16 C17 C12 -0.2(4) . . . . ? C15 C16 C17 C18 177.3(3) . . . . ? C12 C17 C18 Br1 81.9(3) . . . . ? C16 C17 C18 Br1 -95.5(3) . . . . ? C1 C2 Si1 C4 -155.9(2) . . . . ? B7 C2 Si1 C4 57.3(2) . . . . ? B3 C2 Si1 C4 130.6(2) . . . . ? B6 C2 Si1 C4 -84.6(2) . . . . ? B11 C2 Si1 C4 -14.1(2) . . . . ? C1 C2 Si1 C3 -39.8(2) . . . . ? B7 C2 Si1 C3 173.4(2) . . . . ? B3 C2 Si1 C3 -113.3(2) . . . . ? B6 C2 Si1 C3 31.5(2) . . . . ? B11 C2 Si1 C3 102.0(2) . . . . ? C1 C2 Si1 C5 84.6(2) . . . . ? B7 C2 Si1 C5 -62.2(2) . . . . ? B3 C2 Si1 C5 11.1(2) . . . . ? B6 C2 Si1 C5 155.88(18) . . . . ? B11 C2 Si1 C5 -133.6(2) . . . . ? C4 Si1 C5 C8 175.6(2) . . . . ? C3 Si1 C5 C8 57.7(2) . . . . ? C2 Si1 C5 C8 -67.5(2) . . . . ? C4 Si1 C5 C7 -58.6(2) . . . . ? C3 Si1 C5 C7 -176.4(2) . . . . ? C2 Si1 C5 C7 58.4(2) . . . . ? C4 Si1 C5 C6 58.1(2) . . . . ? C3 Si1 C5 C6 -59.8(2) . . . . ? C2 Si1 C5 C6 174.97(18) . . . . ? _diffrn_measured_fraction_theta_max 0.833 _diffrn_reflns_theta_full 30.41 _diffrn_measured_fraction_theta_full 0.833 _refine_diff_density_max 0.559 _refine_diff_density_min -0.412 _refine_diff_density_rms 0.090 data_2 _database_code_CSD 168852 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H33 B10 Si' _chemical_formula_weight 361.61 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' 'B' 'B' 0.0013 0.0007 '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 'P2(1)/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.329(1) _cell_length_b 13.502(2) _cell_length_c 18.097(2) _cell_angle_alpha 90.00 _cell_angle_beta 104.505(5) _cell_angle_gamma 90.00 _cell_volume 2206.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 614 _cell_measurement_theta_min 11.99 _cell_measurement_theta_max 23.13 _exptl_crystal_description 'rectangular prism' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.088 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 772 _exptl_absorpt_coefficient_mu 0.105 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART-CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 24049 _diffrn_reflns_av_R_equivalents 0.0538 _diffrn_reflns_av_sigmaI/netI 0.0416 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 28.28 _reflns_number_total 5471 _reflns_number_gt 4187 _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^)+(0.0603P)^2^+0.7269P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5471 _refine_ls_number_parameters 376 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0667 _refine_ls_R_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.1209 _refine_ls_wR_factor_gt 0.1085 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.60575(16) 0.22770(11) 0.16793(8) 0.0164(3) Uani 1 1 d . . . C2 C 0.49321(16) 0.27424(11) 0.21976(8) 0.0165(3) Uani 1 1 d . . . B3 B 0.54146(19) 0.14905(13) 0.22761(10) 0.0185(3) Uani 1 1 d . . . H3 H 0.458(2) 0.0957(14) 0.2021(10) 0.023(5) Uiso 1 1 d . . . B4 B 0.72809(19) 0.14235(13) 0.21970(10) 0.0190(3) Uani 1 1 d . . . H4 H 0.757(2) 0.0818(14) 0.1883(10) 0.024(5) Uiso 1 1 d . . . B5 B 0.78573(19) 0.26522(13) 0.20505(10) 0.0184(3) Uani 1 1 d . . . H5 H 0.853(2) 0.2781(14) 0.1660(10) 0.025(5) Uiso 1 1 d . . . B6 B 0.63569(19) 0.34701(13) 0.20339(9) 0.0174(3) Uani 1 1 d . . . H6 H 0.6080(19) 0.4053(13) 0.1624(10) 0.018(4) Uiso 1 1 d . . . B7 B 0.5398(2) 0.22040(13) 0.30965(9) 0.0193(3) Uani 1 1 d . . . H7 H 0.452(2) 0.2065(14) 0.3374(11) 0.029(5) Uiso 1 1 d . . . B8 B 0.6888(2) 0.13785(14) 0.31103(10) 0.0209(3) Uani 1 1 d . . . H8 H 0.7023(19) 0.0697(13) 0.3437(10) 0.019(4) Uiso 1 1 d . . . B9 B 0.8407(2) 0.21070(13) 0.29749(10) 0.0205(3) Uani 1 1 d . . . H9 H 0.959(2) 0.1915(14) 0.3239(11) 0.031(5) Uiso 1 1 d . . . B10 B 0.78306(19) 0.33784(13) 0.28680(10) 0.0199(3) Uani 1 1 d . . . H10 H 0.858(2) 0.4008(14) 0.3029(10) 0.023(5) Uiso 1 1 d . . . B11 B 0.59709(19) 0.34317(13) 0.29485(9) 0.0191(3) Uani 1 1 d . . . H11 H 0.5442(19) 0.4077(13) 0.3135(10) 0.021(4) Uiso 1 1 d . . . B12 B 0.7242(2) 0.25895(14) 0.35311(10) 0.0210(4) Uani 1 1 d . . . H12 H 0.758(2) 0.2702(14) 0.4150(11) 0.028(5) Uiso 1 1 d . . . C11 C 0.53763(18) 0.21588(12) 0.08108(8) 0.0189(3) Uani 1 1 d . . . H11A H 0.4935(19) 0.2809(13) 0.0616(10) 0.018(4) Uiso 1 1 d . . . H11B H 0.459(2) 0.1681(14) 0.0754(10) 0.023(5) Uiso 1 1 d . . . C12 C 0.64894(17) 0.18605(11) 0.03674(8) 0.0183(3) Uani 1 1 d . . . C13 C 0.73265(19) 0.26036(13) 0.01314(9) 0.0249(3) Uani 1 1 d . . . H13 H 0.716(2) 0.3295(16) 0.0256(11) 0.034(5) Uiso 1 1 d . . . C14 C 0.8406(2) 0.23713(15) -0.02430(9) 0.0300(4) Uani 1 1 d . . . H14 H 0.897(3) 0.2879(17) -0.0402(12) 0.044(6) Uiso 1 1 d . . . C15 C 0.8672(2) 0.13940(16) -0.03889(9) 0.0318(4) Uani 1 1 d . . . H15 H 0.942(2) 0.1203(16) -0.0619(12) 0.038(6) Uiso 1 1 d . . . C16 C 0.78205(19) 0.06488(14) -0.01817(9) 0.0258(4) Uani 1 1 d . . . H16 H 0.796(2) -0.0026(16) -0.0294(11) 0.030(5) Uiso 1 1 d . . . C17 C 0.67006(17) 0.08684(12) 0.01877(8) 0.0196(3) Uani 1 1 d . . . C18 C 0.57086(18) 0.00428(12) 0.03302(8) 0.0207(3) Uani 1 1 d . . . H18A H 0.627(2) -0.0572(15) 0.0392(11) 0.030(5) Uiso 1 1 d . . . H18B H 0.545(2) 0.0147(14) 0.0804(11) 0.023(5) Uiso 1 1 d . . . Si1 Si 0.28498(5) 0.31017(3) 0.17833(2) 0.01802(12) Uani 1 1 d . . . C3 C 0.2068(2) 0.31835(16) 0.26348(10) 0.0290(4) Uani 1 1 d . . . H3A H 0.263(2) 0.3636(17) 0.3035(13) 0.043(6) Uiso 1 1 d . . . H3B H 0.207(3) 0.2542(19) 0.2861(14) 0.052(7) Uiso 1 1 d . . . H3C H 0.107(3) 0.3450(18) 0.2480(13) 0.051(7) Uiso 1 1 d . . . C4 C 0.18811(19) 0.20835(13) 0.11495(11) 0.0260(4) Uani 1 1 d . . . H4A H 0.082(3) 0.2167(17) 0.1078(13) 0.046(6) Uiso 1 1 d . . . H4B H 0.221(3) 0.1447(17) 0.1343(12) 0.044(6) Uiso 1 1 d . . . H4C H 0.203(2) 0.2042(15) 0.0626(13) 0.037(6) Uiso 1 1 d . . . C5 C 0.25155(18) 0.43438(12) 0.12616(9) 0.0232(3) Uani 1 1 d . . . C6 C 0.3218(2) 0.52147(13) 0.17795(12) 0.0307(4) Uani 1 1 d . . . H6A H 0.432(2) 0.5194(15) 0.1937(11) 0.032(5) Uiso 1 1 d . . . H6B H 0.293(2) 0.5212(16) 0.2269(13) 0.042(6) Uiso 1 1 d . . . H6C H 0.292(2) 0.5862(16) 0.1488(11) 0.031(5) Uiso 1 1 d . . . C7 C 0.3013(2) 0.43881(14) 0.05117(11) 0.0306(4) Uani 1 1 d . . . H7A H 0.262(2) 0.3808(17) 0.0160(12) 0.041(6) Uiso 1 1 d . . . H7B H 0.412(2) 0.4409(15) 0.0574(11) 0.034(5) Uiso 1 1 d . . . H7C H 0.264(3) 0.4967(18) 0.0223(13) 0.048(6) Uiso 1 1 d . . . C8 C 0.0810(2) 0.44930(14) 0.10572(12) 0.0314(4) Uani 1 1 d . . . H8A H 0.059(2) 0.5087(17) 0.0792(12) 0.040(6) Uiso 1 1 d . . . H8B H 0.025(2) 0.3954(17) 0.0703(12) 0.042(6) Uiso 1 1 d . . . H8C H 0.043(2) 0.4516(16) 0.1519(13) 0.044(6) 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 C1 0.0167(7) 0.0155(7) 0.0180(7) -0.0023(5) 0.0065(5) -0.0010(5) C2 0.0182(7) 0.0147(7) 0.0180(7) -0.0024(5) 0.0070(5) -0.0009(6) B3 0.0209(8) 0.0145(8) 0.0208(8) -0.0002(6) 0.0064(6) -0.0014(6) B4 0.0201(8) 0.0166(8) 0.0201(8) -0.0014(6) 0.0045(6) 0.0018(7) B5 0.0163(8) 0.0181(8) 0.0209(8) -0.0026(6) 0.0051(6) -0.0014(6) B6 0.0188(8) 0.0144(8) 0.0198(8) -0.0023(6) 0.0066(6) -0.0018(6) B7 0.0213(8) 0.0198(9) 0.0176(8) 0.0002(6) 0.0065(6) -0.0006(7) B8 0.0224(9) 0.0193(9) 0.0209(8) 0.0014(6) 0.0053(7) 0.0002(7) B9 0.0206(8) 0.0191(9) 0.0212(8) -0.0016(6) 0.0041(6) 0.0003(7) B10 0.0199(8) 0.0193(9) 0.0206(8) -0.0030(6) 0.0050(6) -0.0018(7) B11 0.0212(8) 0.0183(8) 0.0179(8) -0.0043(6) 0.0051(6) -0.0010(7) B12 0.0232(9) 0.0206(9) 0.0191(8) -0.0014(6) 0.0049(6) -0.0009(7) C11 0.0222(8) 0.0161(7) 0.0181(7) -0.0026(5) 0.0044(6) 0.0009(6) C12 0.0222(7) 0.0176(7) 0.0150(6) -0.0011(5) 0.0045(5) -0.0014(6) C13 0.0324(9) 0.0234(9) 0.0188(7) -0.0006(6) 0.0061(6) -0.0060(7) C14 0.0323(9) 0.0395(10) 0.0194(8) -0.0010(7) 0.0088(7) -0.0137(8) C15 0.0263(9) 0.0514(12) 0.0194(8) -0.0059(7) 0.0092(7) -0.0021(8) C16 0.0282(9) 0.0285(9) 0.0203(7) -0.0057(6) 0.0053(6) 0.0043(7) C17 0.0225(8) 0.0201(8) 0.0147(7) -0.0017(5) 0.0021(5) 0.0003(6) C18 0.0279(8) 0.0150(7) 0.0172(7) -0.0011(6) 0.0018(6) -0.0004(6) Si1 0.0172(2) 0.0158(2) 0.0210(2) -0.00192(15) 0.00466(15) -0.00057(16) C3 0.0212(8) 0.0393(11) 0.0284(9) -0.0005(8) 0.0097(7) 0.0011(8) C4 0.0212(8) 0.0192(8) 0.0337(9) -0.0047(7) -0.0003(7) -0.0003(6) C5 0.0225(8) 0.0164(8) 0.0294(8) -0.0014(6) 0.0040(6) 0.0011(6) C6 0.0286(9) 0.0169(8) 0.0438(11) -0.0060(7) 0.0039(8) 0.0002(7) C7 0.0369(10) 0.0239(9) 0.0304(9) 0.0082(7) 0.0070(7) 0.0055(8) C8 0.0250(9) 0.0227(9) 0.0431(10) 0.0018(8) 0.0022(8) 0.0056(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag B8 B3 1.776(2) . ? B8 B7 1.777(3) . ? B8 B4 1.781(2) . ? B8 B9 1.791(3) . ? B8 B12 1.799(3) . ? B8 H8 1.084(18) . ? B3 C1 1.726(2) . ? B3 C2 1.746(2) . ? B3 B7 1.773(2) . ? B3 B4 1.785(2) . ? B3 H3 1.077(18) . ? B7 C2 1.735(2) . ? B7 B12 1.781(3) . ? B7 B11 1.782(3) . ? B7 H7 1.075(19) . ? B12 B9 1.779(3) . ? B12 B11 1.785(3) . ? B12 B10 1.791(3) . ? B12 H12 1.096(19) . ? B9 B5 1.782(2) . ? B9 B4 1.788(2) . ? B9 B10 1.795(3) . ? B9 H9 1.12(2) . ? B4 C1 1.724(2) . ? B4 B5 1.784(3) . ? B4 H4 1.069(18) . ? C1 C11 1.549(2) . ? C1 C2 1.694(2) . ? C1 B5 1.721(2) . ? C1 B6 1.731(2) . ? C2 B11 1.730(2) . ? C2 B6 1.737(2) . ? C2 Si1 1.9600(15) . ? B11 B10 1.778(2) . ? B11 B6 1.781(2) . ? B11 H11 1.095(18) . ? B10 B6 1.773(2) . ? B10 B5 1.780(2) . ? B10 H10 1.092(18) . ? B5 B6 1.777(2) . ? B5 H5 1.071(18) . ? B6 H6 1.069(17) . ? C11 C12 1.517(2) . ? C11 H11A 0.996(18) . ? C11 H11B 0.961(19) . ? C12 C13 1.402(2) . ? C12 C17 1.404(2) . ? C13 C14 1.383(2) . ? C13 H13 0.98(2) . ? C14 C15 1.380(3) . ? C14 H14 0.95(2) . ? C15 C16 1.390(3) . ? C15 H15 0.94(2) . ? C16 C17 1.406(2) . ? C16 H16 0.95(2) . ? C17 C18 1.512(2) . ? C18 C18 1.549(3) 3_655 ? C18 H18A 0.97(2) . ? C18 H18B 0.958(18) . ? Si1 C3 1.8656(18) . ? Si1 C4 1.8716(17) . ? Si1 C5 1.9114(17) . ? C3 H3A 0.99(2) . ? C3 H3B 0.96(3) . ? C3 H3C 0.97(3) . ? C4 H4A 0.97(2) . ? C4 H4B 0.95(2) . ? C4 H4C 0.99(2) . ? C5 C7 1.542(2) . ? C5 C6 1.544(2) . ? C5 C8 1.554(2) . ? C6 H6A 1.00(2) . ? C6 H6B 0.99(2) . ? C6 H6C 1.02(2) . ? C7 H7A 1.02(2) . ? C7 H7B 1.01(2) . ? C7 H7C 0.96(2) . ? C8 H8A 0.93(2) . ? C8 H8B 1.02(2) . ? C8 H8C 0.99(2) . ? 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 B3 B8 B7 59.88(10) . . ? B3 B8 B4 60.23(10) . . ? B7 B8 B4 107.91(12) . . ? B3 B8 B9 107.91(12) . . ? B7 B8 B9 107.24(13) . . ? B4 B8 B9 60.06(10) . . ? B3 B8 B12 107.66(12) . . ? B7 B8 B12 59.72(10) . . ? B4 B8 B12 107.66(12) . . ? B9 B8 B12 59.43(10) . . ? B3 B8 H8 119.7(9) . . ? B7 B8 H8 121.5(9) . . ? B4 B8 H8 120.8(9) . . ? B9 B8 H8 123.6(9) . . ? B12 B8 H8 123.8(9) . . ? C1 B3 C2 58.42(9) . . ? C1 B3 B7 105.48(12) . . ? C2 B3 B7 59.07(9) . . ? C1 B3 B8 105.55(12) . . ? C2 B3 B8 106.29(12) . . ? B7 B3 B8 60.10(10) . . ? C1 B3 B4 58.81(9) . . ? C2 B3 B4 106.22(12) . . ? B7 B3 B4 107.93(12) . . ? B8 B3 B4 60.04(10) . . ? C1 B3 H3 118.1(9) . . ? C2 B3 H3 117.9(10) . . ? B7 B3 H3 124.4(9) . . ? B8 B3 H3 129.1(10) . . ? B4 B3 H3 123.3(10) . . ? C2 B7 B3 59.68(9) . . ? C2 B7 B8 106.71(11) . . ? B3 B7 B8 60.02(10) . . ? C2 B7 B12 106.21(12) . . ? B3 B7 B12 108.59(12) . . ? B8 B7 B12 60.75(10) . . ? C2 B7 B11 58.90(9) . . ? B3 B7 B11 108.28(12) . . ? B8 B7 B11 108.82(12) . . ? B12 B7 B11 60.11(10) . . ? C2 B7 H7 118.0(10) . . ? B3 B7 H7 117.6(10) . . ? B8 B7 H7 124.5(10) . . ? B12 B7 H7 127.3(10) . . ? B11 B7 H7 121.5(10) . . ? B9 B12 B7 107.60(12) . . ? B9 B12 B11 107.98(12) . . ? B7 B12 B11 59.99(10) . . ? B9 B12 B10 60.36(10) . . ? B7 B12 B10 107.60(12) . . ? B11 B12 B10 59.66(10) . . ? B9 B12 B8 60.07(10) . . ? B7 B12 B8 59.53(10) . . ? B11 B12 B8 107.74(12) . . ? B10 B12 B8 108.15(12) . . ? B9 B12 H12 124.9(10) . . ? B7 B12 H12 119.2(10) . . ? B11 B12 H12 119.5(10) . . ? B10 B12 H12 123.1(10) . . ? B8 B12 H12 122.3(10) . . ? B12 B9 B5 107.88(12) . . ? B12 B9 B4 108.23(13) . . ? B5 B9 B4 59.98(10) . . ? B12 B9 B8 60.51(10) . . ? B5 B9 B8 107.69(12) . . ? B4 B9 B8 59.70(10) . . ? B12 B9 B10 60.13(10) . . ? B5 B9 B10 59.70(10) . . ? B4 B9 B10 107.92(12) . . ? B8 B9 B10 108.31(13) . . ? B12 B9 H9 121.4(10) . . ? B5 B9 H9 121.3(10) . . ? B4 B9 H9 122.6(10) . . ? B8 B9 H9 122.9(10) . . ? B10 B9 H9 120.4(10) . . ? C1 B4 B8 105.37(12) . . ? C1 B4 B5 58.73(9) . . ? B8 B4 B5 108.01(12) . . ? C1 B4 B3 58.89(9) . . ? B8 B4 B3 59.73(10) . . ? B5 B4 B3 107.53(12) . . ? C1 B4 B9 105.15(12) . . ? B8 B4 B9 60.25(10) . . ? B5 B4 B9 59.83(10) . . ? B3 B4 B9 107.66(12) . . ? C1 B4 H4 116.4(10) . . ? B8 B4 H4 127.3(10) . . ? B5 B4 H4 120.3(10) . . ? B3 B4 H4 117.7(10) . . ? B9 B4 H4 129.5(10) . . ? C11 C1 C2 116.51(12) . . ? C11 C1 B5 122.59(12) . . ? C2 C1 B5 110.73(11) . . ? C11 C1 B4 122.00(12) . . ? C2 C1 B4 111.40(11) . . ? B5 C1 B4 62.38(10) . . ? C11 C1 B3 116.94(12) . . ? C2 C1 B3 61.39(9) . . ? B5 C1 B3 113.26(11) . . ? B4 C1 B3 62.30(10) . . ? C11 C1 B6 117.34(12) . . ? C2 C1 B6 60.94(9) . . ? B5 C1 B6 61.98(9) . . ? B4 C1 B6 113.41(11) . . ? B3 C1 B6 112.95(11) . . ? C1 C2 B11 109.36(11) . . ? C1 C2 B7 108.61(11) . . ? B11 C2 B7 61.92(10) . . ? C1 C2 B6 60.56(9) . . ? B11 C2 B6 61.81(9) . . ? B7 C2 B6 111.97(11) . . ? C1 C2 B3 60.20(9) . . ? B11 C2 B3 112.00(11) . . ? B7 C2 B3 61.25(9) . . ? B6 C2 B3 111.64(11) . . ? C1 C2 Si1 124.91(9) . . ? B11 C2 Si1 118.29(10) . . ? B7 C2 Si1 117.01(10) . . ? B6 C2 Si1 121.48(10) . . ? B3 C2 Si1 118.78(10) . . ? C2 B11 B10 106.26(11) . . ? C2 B11 B6 59.29(9) . . ? B10 B11 B6 59.77(9) . . ? C2 B11 B7 59.18(9) . . ? B10 B11 B7 108.05(12) . . ? B6 B11 B7 107.74(12) . . ? C2 B11 B12 106.26(12) . . ? B10 B11 B12 60.34(10) . . ? B6 B11 B12 107.97(12) . . ? B7 B11 B12 59.89(10) . . ? C2 B11 H11 117.6(9) . . ? B10 B11 H11 125.5(9) . . ? B6 B11 H11 118.3(9) . . ? B7 B11 H11 121.3(9) . . ? B12 B11 H11 127.5(9) . . ? B6 B10 B11 60.18(9) . . ? B6 B10 B5 60.02(9) . . ? B11 B10 B5 107.90(12) . . ? B6 B10 B12 108.03(12) . . ? B11 B10 B12 60.00(10) . . ? B5 B10 B12 107.45(12) . . ? B6 B10 B9 107.82(12) . . ? B11 B10 B9 107.57(12) . . ? B5 B10 B9 59.78(10) . . ? B12 B10 B9 59.51(10) . . ? B6 B10 H10 118.7(9) . . ? B11 B10 H10 121.2(9) . . ? B5 B10 H10 120.6(9) . . ? B12 B10 H10 124.5(9) . . ? B9 B10 H10 124.1(10) . . ? C1 B5 B6 59.27(9) . . ? C1 B5 B10 105.73(12) . . ? B6 B5 B10 59.80(10) . . ? C1 B5 B9 105.55(12) . . ? B6 B5 B9 108.23(12) . . ? B10 B5 B9 60.52(10) . . ? C1 B5 B4 58.90(9) . . ? B6 B5 B4 108.35(12) . . ? B10 B5 B4 108.73(12) . . ? B9 B5 B4 60.18(10) . . ? C1 B5 H5 117.8(10) . . ? B6 B5 H5 118.6(10) . . ? B10 B5 H5 126.3(10) . . ? B9 B5 H5 127.4(10) . . ? B4 B5 H5 119.8(10) . . ? C1 B6 C2 58.49(9) . . ? C1 B6 B10 105.63(12) . . ? C2 B6 B10 106.18(12) . . ? C1 B6 B5 58.75(9) . . ? C2 B6 B5 106.19(12) . . ? B10 B6 B5 60.18(10) . . ? C1 B6 B11 105.43(11) . . ? C2 B6 B11 58.90(9) . . ? B10 B6 B11 60.06(10) . . ? B5 B6 B11 107.94(12) . . ? C1 B6 H6 116.1(9) . . ? C2 B6 H6 118.3(9) . . ? B10 B6 H6 130.1(9) . . ? B5 B6 H6 121.4(9) . . ? B11 B6 H6 126.7(9) . . ? C12 C11 C1 113.75(12) . . ? C12 C11 H11A 108.9(10) . . ? C1 C11 H11A 107.2(10) . . ? C12 C11 H11B 111.6(11) . . ? C1 C11 H11B 106.6(11) . . ? H11A C11 H11B 108.5(14) . . ? C13 C12 C17 119.41(14) . . ? C13 C12 C11 118.57(14) . . ? C17 C12 C11 122.02(13) . . ? C14 C13 C12 121.08(16) . . ? C14 C13 H13 120.2(12) . . ? C12 C13 H13 118.6(12) . . ? C15 C14 C13 119.89(16) . . ? C15 C14 H14 119.4(14) . . ? C13 C14 H14 120.7(14) . . ? C14 C15 C16 119.87(16) . . ? C14 C15 H15 122.6(13) . . ? C16 C15 H15 117.5(13) . . ? C15 C16 C17 121.22(16) . . ? C15 C16 H16 121.5(12) . . ? C17 C16 H16 117.3(12) . . ? C12 C17 C16 118.40(15) . . ? C12 C17 C18 122.45(14) . . ? C16 C17 C18 119.03(14) . . ? C17 C18 C18 111.35(16) . 3_655 ? C17 C18 H18A 108.4(11) . . ? C18 C18 H18A 110.7(11) 3_655 . ? C17 C18 H18B 110.3(11) . . ? C18 C18 H18B 110.0(11) 3_655 . ? H18A C18 H18B 105.8(15) . . ? C3 Si1 C4 108.73(9) . . ? C3 Si1 C5 107.87(8) . . ? C4 Si1 C5 110.35(8) . . ? C3 Si1 C2 104.69(7) . . ? C4 Si1 C2 109.44(7) . . ? C5 Si1 C2 115.44(7) . . ? Si1 C3 H3A 113.1(12) . . ? Si1 C3 H3B 109.9(14) . . ? H3A C3 H3B 107.5(19) . . ? Si1 C3 H3C 109.2(14) . . ? H3A C3 H3C 106.2(19) . . ? H3B C3 H3C 111(2) . . ? Si1 C4 H4A 108.4(13) . . ? Si1 C4 H4B 112.1(13) . . ? H4A C4 H4B 112.4(19) . . ? Si1 C4 H4C 117.7(12) . . ? H4A C4 H4C 105.1(18) . . ? H4B C4 H4C 100.9(17) . . ? C7 C5 C6 109.22(15) . . ? C7 C5 C8 107.56(15) . . ? C6 C5 C8 107.42(14) . . ? C7 C5 Si1 114.89(11) . . ? C6 C5 Si1 112.12(12) . . ? C8 C5 Si1 105.19(11) . . ? C5 C6 H6A 113.8(12) . . ? C5 C6 H6B 111.8(13) . . ? H6A C6 H6B 103.7(17) . . ? C5 C6 H6C 108.5(11) . . ? H6A C6 H6C 107.5(16) . . ? H6B C6 H6C 111.4(17) . . ? C5 C7 H7A 112.1(12) . . ? C5 C7 H7B 115.3(11) . . ? H7A C7 H7B 107.1(16) . . ? C5 C7 H7C 111.2(13) . . ? H7A C7 H7C 105.1(18) . . ? H7B C7 H7C 105.3(17) . . ? C5 C8 H8A 108.3(13) . . ? C5 C8 H8B 112.9(12) . . ? H8A C8 H8B 106.2(18) . . ? C5 C8 H8C 111.5(13) . . ? H8A C8 H8C 109.2(18) . . ? H8B C8 H8C 108.6(17) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag B7 B8 B3 C1 99.19(12) . . . . ? B4 B8 B3 C1 -38.66(11) . . . . ? B9 B8 B3 C1 -0.76(15) . . . . ? B12 B8 B3 C1 61.97(14) . . . . ? B7 B8 B3 C2 38.20(11) . . . . ? B4 B8 B3 C2 -99.64(12) . . . . ? B9 B8 B3 C2 -61.74(14) . . . . ? B12 B8 B3 C2 0.99(15) . . . . ? B4 B8 B3 B7 -137.85(13) . . . . ? B9 B8 B3 B7 -99.95(13) . . . . ? B12 B8 B3 B7 -37.21(12) . . . . ? B7 B8 B3 B4 137.85(13) . . . . ? B9 B8 B3 B4 37.90(12) . . . . ? B12 B8 B3 B4 100.64(13) . . . . ? C1 B3 B7 C2 36.91(10) . . . . ? B8 B3 B7 C2 136.21(12) . . . . ? B4 B3 B7 C2 98.54(12) . . . . ? C1 B3 B7 B8 -99.30(13) . . . . ? C2 B3 B7 B8 -136.21(12) . . . . ? B4 B3 B7 B8 -37.67(12) . . . . ? C1 B3 B7 B12 -61.40(15) . . . . ? C2 B3 B7 B12 -98.31(13) . . . . ? B8 B3 B7 B12 37.90(12) . . . . ? B4 B3 B7 B12 0.23(16) . . . . ? C1 B3 B7 B11 2.34(15) . . . . ? C2 B3 B7 B11 -34.58(11) . . . . ? B8 B3 B7 B11 101.63(13) . . . . ? B4 B3 B7 B11 63.96(15) . . . . ? B3 B8 B7 C2 -38.59(11) . . . . ? B4 B8 B7 C2 -0.84(16) . . . . ? B9 B8 B7 C2 62.49(14) . . . . ? B12 B8 B7 C2 99.56(13) . . . . ? B4 B8 B7 B3 37.75(12) . . . . ? B9 B8 B7 B3 101.08(13) . . . . ? B12 B8 B7 B3 138.14(12) . . . . ? B3 B8 B7 B12 -138.14(12) . . . . ? B4 B8 B7 B12 -100.39(13) . . . . ? B9 B8 B7 B12 -37.07(11) . . . . ? B3 B8 B7 B11 -100.72(13) . . . . ? B4 B8 B7 B11 -62.97(15) . . . . ? B9 B8 B7 B11 0.36(15) . . . . ? B12 B8 B7 B11 37.43(11) . . . . ? C2 B7 B12 B9 -62.95(15) . . . . ? B3 B7 B12 B9 -0.14(16) . . . . ? B8 B7 B12 B9 37.44(12) . . . . ? B11 B7 B12 B9 -101.00(13) . . . . ? C2 B7 B12 B11 38.05(11) . . . . ? B3 B7 B12 B11 100.86(13) . . . . ? B8 B7 B12 B11 138.43(12) . . . . ? C2 B7 B12 B10 0.71(16) . . . . ? B3 B7 B12 B10 63.52(15) . . . . ? B8 B7 B12 B10 101.10(13) . . . . ? B11 B7 B12 B10 -37.34(11) . . . . ? C2 B7 B12 B8 -100.39(12) . . . . ? B3 B7 B12 B8 -37.57(11) . . . . ? B11 B7 B12 B8 -138.43(12) . . . . ? B3 B8 B12 B9 -100.76(13) . . . . ? B7 B8 B12 B9 -138.04(13) . . . . ? B4 B8 B12 B9 -37.21(12) . . . . ? B3 B8 B12 B7 37.28(11) . . . . ? B4 B8 B12 B7 100.83(13) . . . . ? B9 B8 B12 B7 138.04(13) . . . . ? B3 B8 B12 B11 0.18(16) . . . . ? B7 B8 B12 B11 -37.10(11) . . . . ? B4 B8 B12 B11 63.73(15) . . . . ? B9 B8 B12 B11 100.94(13) . . . . ? B3 B8 B12 B10 -62.87(15) . . . . ? B7 B8 B12 B10 -100.15(13) . . . . ? B4 B8 B12 B10 0.67(16) . . . . ? B9 B8 B12 B10 37.89(12) . . . . ? B7 B12 B9 B5 63.43(15) . . . . ? B11 B12 B9 B5 0.09(16) . . . . ? B10 B12 B9 B5 -37.20(11) . . . . ? B8 B12 B9 B5 100.63(13) . . . . ? B7 B12 B9 B4 0.00(16) . . . . ? B11 B12 B9 B4 -63.35(15) . . . . ? B10 B12 B9 B4 -100.63(13) . . . . ? B8 B12 B9 B4 37.19(11) . . . . ? B7 B12 B9 B8 -37.20(12) . . . . ? B11 B12 B9 B8 -100.54(13) . . . . ? B10 B12 B9 B8 -137.82(12) . . . . ? B7 B12 B9 B10 100.63(13) . . . . ? B11 B12 B9 B10 37.29(11) . . . . ? B8 B12 B9 B10 137.82(12) . . . . ? B3 B8 B9 B12 100.34(13) . . . . ? B7 B8 B9 B12 37.20(11) . . . . ? B4 B8 B9 B12 138.31(13) . . . . ? B3 B8 B9 B5 -0.60(16) . . . . ? B7 B8 B9 B5 -63.74(15) . . . . ? B4 B8 B9 B5 37.38(11) . . . . ? B12 B8 B9 B5 -100.94(13) . . . . ? B3 B8 B9 B4 -37.98(12) . . . . ? B7 B8 B9 B4 -101.12(13) . . . . ? B12 B8 B9 B4 -138.31(13) . . . . ? B3 B8 B9 B10 62.51(15) . . . . ? B7 B8 B9 B10 -0.63(16) . . . . ? B4 B8 B9 B10 100.49(13) . . . . ? B12 B8 B9 B10 -37.82(11) . . . . ? B3 B8 B4 C1 38.66(11) . . . . ? B7 B8 B4 C1 1.06(16) . . . . ? B9 B8 B4 C1 -98.92(13) . . . . ? B12 B8 B4 C1 -61.98(15) . . . . ? B3 B8 B4 B5 100.19(13) . . . . ? B7 B8 B4 B5 62.59(15) . . . . ? B9 B8 B4 B5 -37.39(11) . . . . ? B12 B8 B4 B5 -0.46(16) . . . . ? B7 B8 B4 B3 -37.60(12) . . . . ? B9 B8 B4 B3 -137.58(13) . . . . ? B12 B8 B4 B3 -100.65(13) . . . . ? B3 B8 B4 B9 137.58(13) . . . . ? B7 B8 B4 B9 99.98(13) . . . . ? B12 B8 B4 B9 36.93(12) . . . . ? C2 B3 B4 C1 -35.52(10) . . . . ? B7 B3 B4 C1 -97.59(12) . . . . ? B8 B3 B4 C1 -135.29(12) . . . . ? C1 B3 B4 B8 135.29(12) . . . . ? C2 B3 B4 B8 99.76(12) . . . . ? B7 B3 B4 B8 37.70(12) . . . . ? C1 B3 B4 B5 34.27(10) . . . . ? C2 B3 B4 B5 -1.26(15) . . . . ? B7 B3 B4 B5 -63.32(14) . . . . ? B8 B3 B4 B5 -101.02(13) . . . . ? C1 B3 B4 B9 97.36(13) . . . . ? C2 B3 B4 B9 61.84(14) . . . . ? B7 B3 B4 B9 -0.23(16) . . . . ? B8 B3 B4 B9 -37.92(12) . . . . ? B12 B9 B4 C1 61.74(15) . . . . ? B5 B9 B4 C1 -38.80(11) . . . . ? B8 B9 B4 C1 99.29(12) . . . . ? B10 B9 B4 C1 -1.86(15) . . . . ? B12 B9 B4 B8 -37.55(12) . . . . ? B5 B9 B4 B8 -138.09(13) . . . . ? B10 B9 B4 B8 -101.15(13) . . . . ? B12 B9 B4 B5 100.54(13) . . . . ? B8 B9 B4 B5 138.09(13) . . . . ? B10 B9 B4 B5 36.94(11) . . . . ? B12 B9 B4 B3 0.14(16) . . . . ? B5 B9 B4 B3 -100.40(13) . . . . ? B8 B9 B4 B3 37.69(12) . . . . ? B10 B9 B4 B3 -63.46(15) . . . . ? B8 B4 C1 C11 -145.04(13) . . . . ? B5 B4 C1 C11 112.94(15) . . . . ? B3 B4 C1 C11 -105.98(15) . . . . ? B9 B4 C1 C11 152.27(13) . . . . ? B8 B4 C1 C2 -0.93(15) . . . . ? B5 B4 C1 C2 -102.95(12) . . . . ? B3 B4 C1 C2 38.13(11) . . . . ? B9 B4 C1 C2 -63.62(14) . . . . ? B8 B4 C1 B5 102.02(13) . . . . ? B3 B4 C1 B5 141.08(12) . . . . ? B9 B4 C1 B5 39.33(11) . . . . ? B8 B4 C1 B3 -39.06(11) . . . . ? B5 B4 C1 B3 -141.08(12) . . . . ? B9 B4 C1 B3 -101.75(12) . . . . ? B8 B4 C1 B6 65.57(15) . . . . ? B5 B4 C1 B6 -36.45(11) . . . . ? B3 B4 C1 B6 104.63(12) . . . . ? B9 B4 C1 B6 2.88(15) . . . . ? C2 B3 C1 C11 -107.04(14) . . . . ? B7 B3 C1 C11 -144.26(13) . . . . ? B8 B3 C1 C11 153.12(13) . . . . ? B4 B3 C1 C11 113.87(14) . . . . ? B7 B3 C1 C2 -37.22(11) . . . . ? B8 B3 C1 C2 -99.84(12) . . . . ? B4 B3 C1 C2 -139.09(12) . . . . ? C2 B3 C1 B5 101.80(12) . . . . ? B7 B3 C1 B5 64.58(15) . . . . ? B8 B3 C1 B5 1.96(15) . . . . ? B4 B3 C1 B5 -37.29(12) . . . . ? C2 B3 C1 B4 139.09(12) . . . . ? B7 B3 C1 B4 101.87(13) . . . . ? B8 B3 C1 B4 39.25(11) . . . . ? C2 B3 C1 B6 33.72(11) . . . . ? B7 B3 C1 B6 -3.50(16) . . . . ? B8 B3 C1 B6 -66.12(15) . . . . ? B4 B3 C1 B6 -105.37(13) . . . . ? C11 C1 C2 B11 -147.41(13) . . . . ? B5 C1 C2 B11 -1.08(15) . . . . ? B4 C1 C2 B11 66.33(14) . . . . ? B3 C1 C2 B11 104.86(12) . . . . ? B6 C1 C2 B11 -39.36(11) . . . . ? C11 C1 C2 B7 146.68(13) . . . . ? B5 C1 C2 B7 -66.99(14) . . . . ? B4 C1 C2 B7 0.42(15) . . . . ? B3 C1 C2 B7 38.94(11) . . . . ? B6 C1 C2 B7 -105.27(12) . . . . ? C11 C1 C2 B6 -108.06(14) . . . . ? B5 C1 C2 B6 38.28(11) . . . . ? B4 C1 C2 B6 105.69(12) . . . . ? B3 C1 C2 B6 144.21(12) . . . . ? C11 C1 C2 B3 107.73(14) . . . . ? B5 C1 C2 B3 -105.93(13) . . . . ? B4 C1 C2 B3 -38.52(11) . . . . ? B6 C1 C2 B3 -144.21(12) . . . . ? C11 C1 C2 Si1 1.66(18) . . . . ? B5 C1 C2 Si1 148.00(11) . . . . ? B4 C1 C2 Si1 -144.59(11) . . . . ? B3 C1 C2 Si1 -106.07(12) . . . . ? B6 C1 C2 Si1 109.72(12) . . . . ? B3 B7 C2 C1 -38.47(11) . . . . ? B8 B7 C2 C1 0.27(15) . . . . ? B12 B7 C2 C1 63.91(14) . . . . ? B11 B7 C2 C1 102.53(12) . . . . ? B3 B7 C2 B11 -141.00(12) . . . . ? B8 B7 C2 B11 -102.25(13) . . . . ? B12 B7 C2 B11 -38.61(11) . . . . ? B3 B7 C2 B6 -103.43(12) . . . . ? B8 B7 C2 B6 -64.68(15) . . . . ? B12 B7 C2 B6 -1.04(16) . . . . ? B11 B7 C2 B6 37.57(11) . . . . ? B8 B7 C2 B3 38.74(11) . . . . ? B12 B7 C2 B3 102.39(13) . . . . ? B11 B7 C2 B3 141.00(12) . . . . ? B3 B7 C2 Si1 109.67(11) . . . . ? B8 B7 C2 Si1 148.42(10) . . . . ? B12 B7 C2 Si1 -147.94(10) . . . . ? B11 B7 C2 Si1 -109.33(11) . . . . ? B7 B3 C2 C1 137.20(12) . . . . ? B8 B3 C2 C1 98.52(12) . . . . ? B4 B3 C2 C1 35.70(10) . . . . ? C1 B3 C2 B11 -100.41(12) . . . . ? B7 B3 C2 B11 36.79(12) . . . . ? B8 B3 C2 B11 -1.89(15) . . . . ? B4 B3 C2 B11 -64.71(14) . . . . ? C1 B3 C2 B7 -137.20(12) . . . . ? B8 B3 C2 B7 -38.68(11) . . . . ? B4 B3 C2 B7 -101.50(13) . . . . ? C1 B3 C2 B6 -33.22(11) . . . . ? B7 B3 C2 B6 103.97(12) . . . . ? B8 B3 C2 B6 65.29(14) . . . . ? B4 B3 C2 B6 2.47(15) . . . . ? C1 B3 C2 Si1 115.97(11) . . . . ? B7 B3 C2 Si1 -106.83(11) . . . . ? B8 B3 C2 Si1 -145.52(10) . . . . ? B4 B3 C2 Si1 151.67(10) . . . . ? C1 C2 B11 B10 0.36(15) . . . . ? B7 C2 B11 B10 101.65(13) . . . . ? B6 C2 B11 B10 -38.44(11) . . . . ? B3 C2 B11 B10 65.13(14) . . . . ? Si1 C2 B11 B10 -151.05(10) . . . . ? C1 C2 B11 B6 38.80(11) . . . . ? B7 C2 B11 B6 140.09(12) . . . . ? B3 C2 B11 B6 103.57(12) . . . . ? Si1 C2 B11 B6 -112.61(12) . . . . ? C1 C2 B11 B7 -101.29(12) . . . . ? B6 C2 B11 B7 -140.09(12) . . . . ? B3 C2 B11 B7 -36.52(12) . . . . ? Si1 C2 B11 B7 107.30(11) . . . . ? C1 C2 B11 B12 -62.78(14) . . . . ? B7 C2 B11 B12 38.52(11) . . . . ? B6 C2 B11 B12 -101.58(13) . . . . ? B3 C2 B11 B12 2.00(15) . . . . ? Si1 C2 B11 B12 145.82(10) . . . . ? B3 B7 B11 C2 34.90(11) . . . . ? B8 B7 B11 C2 98.58(12) . . . . ? B12 B7 B11 C2 136.28(12) . . . . ? C2 B7 B11 B10 -98.53(12) . . . . ? B3 B7 B11 B10 -63.63(15) . . . . ? B8 B7 B11 B10 0.04(15) . . . . ? B12 B7 B11 B10 37.75(11) . . . . ? C2 B7 B11 B6 -35.39(11) . . . . ? B3 B7 B11 B6 -0.49(16) . . . . ? B8 B7 B11 B6 63.19(15) . . . . ? B12 B7 B11 B6 100.89(13) . . . . ? C2 B7 B11 B12 -136.28(12) . . . . ? B3 B7 B11 B12 -101.38(13) . . . . ? B8 B7 B11 B12 -37.70(11) . . . . ? B9 B12 B11 C2 62.16(15) . . . . ? B7 B12 B11 C2 -38.19(11) . . . . ? B10 B12 B11 C2 99.76(12) . . . . ? B8 B12 B11 C2 -1.29(15) . . . . ? B9 B12 B11 B10 -37.59(11) . . . . ? B7 B12 B11 B10 -137.94(12) . . . . ? B8 B12 B11 B10 -101.05(13) . . . . ? B9 B12 B11 B6 -0.15(16) . . . . ? B7 B12 B11 B6 -100.50(13) . . . . ? B10 B12 B11 B6 37.44(11) . . . . ? B8 B12 B11 B6 -63.60(15) . . . . ? B9 B12 B11 B7 100.35(13) . . . . ? B10 B12 B11 B7 137.94(12) . . . . ? B8 B12 B11 B7 36.90(11) . . . . ? C2 B11 B10 B6 38.22(11) . . . . ? B7 B11 B10 B6 100.43(12) . . . . ? B12 B11 B10 B6 137.98(12) . . . . ? C2 B11 B10 B5 0.45(16) . . . . ? B6 B11 B10 B5 -37.77(12) . . . . ? B7 B11 B10 B5 62.66(15) . . . . ? B12 B11 B10 B5 100.21(13) . . . . ? C2 B11 B10 B12 -99.76(13) . . . . ? B6 B11 B10 B12 -137.98(12) . . . . ? B7 B11 B10 B12 -37.55(11) . . . . ? C2 B11 B10 B9 -62.64(14) . . . . ? B6 B11 B10 B9 -100.86(13) . . . . ? B7 B11 B10 B9 -0.43(15) . . . . ? B12 B11 B10 B9 37.12(11) . . . . ? B9 B12 B10 B6 100.48(13) . . . . ? B7 B12 B10 B6 -0.16(16) . . . . ? B11 B12 B10 B6 -37.64(11) . . . . ? B8 B12 B10 B6 62.72(15) . . . . ? B9 B12 B10 B11 138.12(12) . . . . ? B7 B12 B10 B11 37.48(11) . . . . ? B8 B12 B10 B11 100.36(13) . . . . ? B9 B12 B10 B5 37.13(11) . . . . ? B7 B12 B10 B5 -63.51(15) . . . . ? B11 B12 B10 B5 -100.99(13) . . . . ? B8 B12 B10 B5 -0.63(16) . . . . ? B7 B12 B10 B9 -100.63(13) . . . . ? B11 B12 B10 B9 -138.12(12) . . . . ? B8 B12 B10 B9 -37.76(12) . . . . ? B12 B9 B10 B6 -100.84(13) . . . . ? B5 B9 B10 B6 37.37(11) . . . . ? B4 B9 B10 B6 0.31(16) . . . . ? B8 B9 B10 B6 -62.85(15) . . . . ? B12 B9 B10 B11 -37.34(11) . . . . ? B5 B9 B10 B11 100.88(13) . . . . ? B4 B9 B10 B11 63.81(15) . . . . ? B8 B9 B10 B11 0.66(16) . . . . ? B12 B9 B10 B5 -138.21(13) . . . . ? B4 B9 B10 B5 -37.07(11) . . . . ? B8 B9 B10 B5 -100.22(13) . . . . ? B5 B9 B10 B12 138.21(13) . . . . ? B4 B9 B10 B12 101.15(13) . . . . ? B8 B9 B10 B12 37.99(11) . . . . ? C11 C1 B5 B6 106.10(15) . . . . ? C2 C1 B5 B6 -37.84(11) . . . . ? B4 C1 B5 B6 -141.85(12) . . . . ? B3 C1 B5 B6 -104.60(12) . . . . ? C11 C1 B5 B10 145.25(13) . . . . ? C2 C1 B5 B10 1.32(15) . . . . ? B4 C1 B5 B10 -102.70(13) . . . . ? B3 C1 B5 B10 -65.44(15) . . . . ? B6 C1 B5 B10 39.16(11) . . . . ? C11 C1 B5 B9 -151.64(13) . . . . ? C2 C1 B5 B9 64.42(14) . . . . ? B4 C1 B5 B9 -39.59(11) . . . . ? B3 C1 B5 B9 -2.33(16) . . . . ? B6 C1 B5 B9 102.26(12) . . . . ? C11 C1 B5 B4 -112.05(15) . . . . ? C2 C1 B5 B4 104.01(12) . . . . ? B3 C1 B5 B4 37.26(12) . . . . ? B6 C1 B5 B4 141.85(12) . . . . ? B6 B10 B5 C1 -38.91(11) . . . . ? B11 B10 B5 C1 -1.07(16) . . . . ? B12 B10 B5 C1 62.24(15) . . . . ? B9 B10 B5 C1 99.25(13) . . . . ? B11 B10 B5 B6 37.84(12) . . . . ? B12 B10 B5 B6 101.14(13) . . . . ? B9 B10 B5 B6 138.15(12) . . . . ? B6 B10 B5 B9 -138.15(13) . . . . ? B11 B10 B5 B9 -100.31(13) . . . . ? B12 B10 B5 B9 -37.01(12) . . . . ? B6 B10 B5 B4 -100.79(13) . . . . ? B11 B10 B5 B4 -62.95(15) . . . . ? B12 B10 B5 B4 0.35(16) . . . . ? B9 B10 B5 B4 37.36(12) . . . . ? B12 B9 B5 C1 -62.17(15) . . . . ? B4 B9 B5 C1 38.97(11) . . . . ? B8 B9 B5 C1 1.72(15) . . . . ? B10 B9 B5 C1 -99.55(12) . . . . ? B12 B9 B5 B6 0.01(16) . . . . ? B4 B9 B5 B6 101.14(13) . . . . ? B8 B9 B5 B6 63.90(15) . . . . ? B10 B9 B5 B6 -37.38(11) . . . . ? B12 B9 B5 B10 37.38(12) . . . . ? B4 B9 B5 B10 138.52(13) . . . . ? B8 B9 B5 B10 101.27(13) . . . . ? B12 B9 B5 B4 -101.14(13) . . . . ? B8 B9 B5 B4 -37.25(11) . . . . ? B10 B9 B5 B4 -138.52(13) . . . . ? B8 B4 B5 C1 -97.39(12) . . . . ? B3 B4 B5 C1 -34.33(10) . . . . ? B9 B4 B5 C1 -134.96(12) . . . . ? C1 B4 B5 B6 34.01(10) . . . . ? B8 B4 B5 B6 -63.37(14) . . . . ? B3 B4 B5 B6 -0.32(15) . . . . ? B9 B4 B5 B6 -100.94(13) . . . . ? C1 B4 B5 B10 97.45(12) . . . . ? B8 B4 B5 B10 0.07(16) . . . . ? B3 B4 B5 B10 63.12(14) . . . . ? B9 B4 B5 B10 -37.50(12) . . . . ? C1 B4 B5 B9 134.96(12) . . . . ? B8 B4 B5 B9 37.57(11) . . . . ? B3 B4 B5 B9 100.62(13) . . . . ? C11 C1 B6 C2 106.71(14) . . . . ? B5 C1 B6 C2 -138.98(12) . . . . ? B4 C1 B6 C2 -102.37(12) . . . . ? B3 C1 B6 C2 -33.88(11) . . . . ? C11 C1 B6 B10 -153.62(12) . . . . ? C2 C1 B6 B10 99.66(12) . . . . ? B5 C1 B6 B10 -39.32(11) . . . . ? B4 C1 B6 B10 -2.71(15) . . . . ? B3 C1 B6 B10 65.78(14) . . . . ? C11 C1 B6 B5 -114.31(14) . . . . ? C2 C1 B6 B5 138.98(12) . . . . ? B4 C1 B6 B5 36.61(11) . . . . ? B3 C1 B6 B5 105.10(13) . . . . ? C11 C1 B6 B11 143.79(13) . . . . ? C2 C1 B6 B11 37.08(10) . . . . ? B5 C1 B6 B11 -101.90(13) . . . . ? B4 C1 B6 B11 -65.29(14) . . . . ? B3 C1 B6 B11 3.20(16) . . . . ? B11 C2 B6 C1 137.25(12) . . . . ? B7 C2 B6 C1 99.64(12) . . . . ? B3 C2 B6 C1 33.09(11) . . . . ? Si1 C2 B6 C1 -115.15(11) . . . . ? C1 C2 B6 B10 -98.69(12) . . . . ? B11 C2 B6 B10 38.56(11) . . . . ? B7 C2 B6 B10 0.94(15) . . . . ? B3 C2 B6 B10 -65.61(14) . . . . ? Si1 C2 B6 B10 146.15(10) . . . . ? C1 C2 B6 B5 -35.75(10) . . . . ? B11 C2 B6 B5 101.50(13) . . . . ? B7 C2 B6 B5 63.89(14) . . . . ? B3 C2 B6 B5 -2.66(15) . . . . ? Si1 C2 B6 B5 -150.90(10) . . . . ? C1 C2 B6 B11 -137.25(12) . . . . ? B7 C2 B6 B11 -37.61(12) . . . . ? B3 C2 B6 B11 -104.16(12) . . . . ? Si1 C2 B6 B11 107.60(12) . . . . ? B11 B10 B6 C1 -99.08(12) . . . . ? B5 B10 B6 C1 38.63(11) . . . . ? B12 B10 B6 C1 -61.52(14) . . . . ? B9 B10 B6 C1 1.36(15) . . . . ? B11 B10 B6 C2 -38.02(11) . . . . ? B5 B10 B6 C2 99.69(12) . . . . ? B12 B10 B6 C2 -0.46(15) . . . . ? B9 B10 B6 C2 62.43(14) . . . . ? B11 B10 B6 B5 -137.71(13) . . . . ? B12 B10 B6 B5 -100.15(13) . . . . ? B9 B10 B6 B5 -37.27(11) . . . . ? B5 B10 B6 B11 137.71(13) . . . . ? B12 B10 B6 B11 37.56(12) . . . . ? B9 B10 B6 B11 100.44(13) . . . . ? B10 B5 B6 C1 -135.31(12) . . . . ? B9 B5 B6 C1 -97.61(12) . . . . ? B4 B5 B6 C1 -33.86(10) . . . . ? C1 B5 B6 C2 35.64(10) . . . . ? B10 B5 B6 C2 -99.67(12) . . . . ? B9 B5 B6 C2 -61.97(14) . . . . ? B4 B5 B6 C2 1.78(15) . . . . ? C1 B5 B6 B10 135.31(12) . . . . ? B9 B5 B6 B10 37.70(11) . . . . ? B4 B5 B6 B10 101.45(13) . . . . ? C1 B5 B6 B11 97.51(12) . . . . ? B10 B5 B6 B11 -37.79(12) . . . . ? B9 B5 B6 B11 -0.10(16) . . . . ? B4 B5 B6 B11 63.65(14) . . . . ? C2 B11 B6 C1 -36.90(10) . . . . ? B10 B11 B6 C1 99.41(12) . . . . ? B7 B11 B6 C1 -1.55(15) . . . . ? B12 B11 B6 C1 61.71(14) . . . . ? B10 B11 B6 C2 136.30(12) . . . . ? B7 B11 B6 C2 35.34(11) . . . . ? B12 B11 B6 C2 98.61(13) . . . . ? C2 B11 B6 B10 -136.30(12) . . . . ? B7 B11 B6 B10 -100.96(13) . . . . ? B12 B11 B6 B10 -37.70(12) . . . . ? C2 B11 B6 B5 -98.45(12) . . . . ? B10 B11 B6 B5 37.85(11) . . . . ? B7 B11 B6 B5 -63.11(15) . . . . ? B12 B11 B6 B5 0.15(16) . . . . ? C2 C1 C11 C12 172.83(12) . . . . ? B5 C1 C11 C12 30.80(19) . . . . ? B4 C1 C11 C12 -44.76(19) . . . . ? B3 C1 C11 C12 -117.46(14) . . . . ? B6 C1 C11 C12 103.51(15) . . . . ? C1 C11 C12 C13 -84.60(17) . . . . ? C1 C11 C12 C17 95.48(17) . . . . ? C17 C12 C13 C14 -3.1(2) . . . . ? C11 C12 C13 C14 176.94(14) . . . . ? C12 C13 C14 C15 -0.1(3) . . . . ? C13 C14 C15 C16 2.2(3) . . . . ? C14 C15 C16 C17 -1.1(3) . . . . ? C13 C12 C17 C16 4.1(2) . . . . ? C11 C12 C17 C16 -175.96(14) . . . . ? C13 C12 C17 C18 -171.83(14) . . . . ? C11 C12 C17 C18 8.1(2) . . . . ? C15 C16 C17 C12 -2.1(2) . . . . ? C15 C16 C17 C18 174.01(15) . . . . ? C12 C17 C18 C18 83.6(2) . . . 3_655 ? C16 C17 C18 C18 -92.3(2) . . . 3_655 ? C1 C2 Si1 C3 163.01(12) . . . . ? B11 C2 Si1 C3 -50.40(13) . . . . ? B7 C2 Si1 C3 20.59(13) . . . . ? B6 C2 Si1 C3 -122.97(12) . . . . ? B3 C2 Si1 C3 90.96(12) . . . . ? C1 C2 Si1 C4 46.62(13) . . . . ? B11 C2 Si1 C4 -166.79(11) . . . . ? B7 C2 Si1 C4 -95.80(12) . . . . ? B6 C2 Si1 C4 120.64(12) . . . . ? B3 C2 Si1 C4 -25.43(13) . . . . ? C1 C2 Si1 C5 -78.57(13) . . . . ? B11 C2 Si1 C5 68.02(12) . . . . ? B7 C2 Si1 C5 139.01(11) . . . . ? B6 C2 Si1 C5 -4.55(13) . . . . ? B3 C2 Si1 C5 -150.62(10) . . . . ? C3 Si1 C5 C7 -176.57(13) . . . . ? C4 Si1 C5 C7 -57.92(15) . . . . ? C2 Si1 C5 C7 66.80(14) . . . . ? C3 Si1 C5 C6 57.95(14) . . . . ? C4 Si1 C5 C6 176.60(12) . . . . ? C2 Si1 C5 C6 -58.69(14) . . . . ? C3 Si1 C5 C8 -58.49(13) . . . . ? C4 Si1 C5 C8 60.15(13) . . . . ? C2 Si1 C5 C8 -175.13(11) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.466 _refine_diff_density_min -0.255 _refine_diff_density_rms 0.050 data_3 _database_code_CSD 168853 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H64 B20 Si2' _chemical_formula_weight 721.21 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' 'B' 'B' 0.0013 0.0007 '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 P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.731(2) _cell_length_b 16.232(2) _cell_length_c 13.294(3) _cell_angle_alpha 90.00 _cell_angle_beta 110.64(2) _cell_angle_gamma 90.00 _cell_volume 2167.0(7) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 999 _cell_measurement_theta_min 12.0 _cell_measurement_theta_max 27.9 _exptl_crystal_description trapetzoid _exptl_crystal_colour colorless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.105 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 768 _exptl_absorpt_coefficient_mu 0.107 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9534 _exptl_absorpt_correction_T_max 0.9706 _exptl_absorpt_process_details ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0.00 -1.00 1.00 0.1500 0.00 1.00 -1.00 0.1500 1.00 1.00 0.00 0.1400 -1.00 -1.00 0.00 0.1400 2.00 -3.00 -1.00 0.1500 -1.00 1.00 0.00 0.1200 0.00 1.00 1.00 0.1500 _exptl_special_details ; Five sets of \w scans (each scan 0.3\% in \w, exposure time 20 s), each set at different \f and/or 2\q angles, nominally covered full sphere of reciprocal space. The first 50 scans (248 reflections) were repeated at the end of data collection, revealing no significant crystal decay. Crystal to detector distance 4.51 cm. ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'SMART 1K CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.1 _diffrn_reflns_number 22108 _diffrn_reflns_av_R_equivalents 0.0339 _diffrn_reflns_av_sigmaI/netI 0.0238 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 27.49 _reflns_number_total 4965 _reflns_number_gt 4135 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0423P)^2^+0.7547P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4965 _refine_ls_number_parameters 372 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0467 _refine_ls_R_factor_gt 0.0358 _refine_ls_wR_factor_ref 0.0950 _refine_ls_wR_factor_gt 0.0898 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_restrained_S_all 1.085 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Si Si 0.12452(3) 0.20518(2) 0.26570(3) 0.01812(10) Uani 1 1 d . . . C1 C 0.34295(11) 0.17463(8) 0.15301(9) 0.0168(2) Uani 1 1 d . . . C2 C 0.24657(12) 0.24030(8) 0.19386(9) 0.0169(2) Uani 1 1 d . . . B3 B 0.41680(14) 0.23455(9) 0.26509(12) 0.0198(3) Uani 1 1 d . . . H3 H 0.4498(14) 0.2045(9) 0.3399(12) 0.020(4) Uiso 1 1 d . . . B4 B 0.49451(14) 0.21820(9) 0.16798(12) 0.0222(3) Uani 1 1 d . . . H4 H 0.5764(14) 0.1771(9) 0.1869(12) 0.022(4) Uiso 1 1 d . . . B5 B 0.36559(15) 0.21125(9) 0.03965(12) 0.0209(3) Uani 1 1 d . . . H5 H 0.3710(16) 0.1656(10) -0.0188(13) 0.031(4) Uiso 1 1 d . . . B6 B 0.21005(14) 0.22343(9) 0.05764(11) 0.0191(3) Uani 1 1 d . . . H6 H 0.1275(15) 0.1861(10) 0.0167(12) 0.024(4) Uiso 1 1 d . . . B7 B 0.33348(15) 0.33121(9) 0.23675(12) 0.0226(3) Uani 1 1 d . . . H7 H 0.3177(14) 0.3663(9) 0.3026(12) 0.021(4) Uiso 1 1 d . . . B8 B 0.48931(15) 0.31849(10) 0.21982(13) 0.0250(3) Uani 1 1 d . . . H8 H 0.5797(17) 0.3459(11) 0.2735(13) 0.036(4) Uiso 1 1 d . . . B9 B 0.45689(15) 0.30431(10) 0.07918(13) 0.0243(3) Uani 1 1 d . . . H9 H 0.5270(16) 0.3225(10) 0.0418(13) 0.032(4) Uiso 1 1 d . . . B10 B 0.27998(15) 0.30719(9) 0.01017(12) 0.0228(3) Uani 1 1 d . . . H10 H 0.2322(16) 0.3286(11) -0.0713(13) 0.033(4) Uiso 1 1 d . . . B11 B 0.20473(15) 0.32400(9) 0.10849(12) 0.0217(3) Uani 1 1 d . . . H11 H 0.1118(14) 0.3509(9) 0.0945(11) 0.019(4) Uiso 1 1 d . . . B12 B 0.35788(16) 0.37416(10) 0.12190(13) 0.0254(3) Uani 1 1 d . . . H12 H 0.3636(16) 0.4415(11) 0.1146(13) 0.033(4) Uiso 1 1 d . . . C3 C 0.07887(16) 0.30294(9) 0.31766(12) 0.0284(3) Uani 1 1 d . . . H3A H 0.013(2) 0.2907(13) 0.3500(17) 0.059(6) Uiso 1 1 d . . . H3B H 0.158(2) 0.3279(13) 0.3702(16) 0.053(6) Uiso 1 1 d . . . H3C H 0.0445(17) 0.3446(11) 0.2621(15) 0.040(5) Uiso 1 1 d . . . C4 C 0.21355(13) 0.13664(9) 0.38221(10) 0.0220(3) Uani 1 1 d . . . H4A H 0.3048(19) 0.1532(12) 0.4211(15) 0.043(5) Uiso 1 1 d . . . H4B H 0.2162(17) 0.0783(12) 0.3629(13) 0.036(4) Uiso 1 1 d . . . H4C H 0.1664(18) 0.1392(12) 0.4340(15) 0.044(5) Uiso 1 1 d . . . C5 C -0.03482(13) 0.15206(9) 0.17686(11) 0.0255(3) Uani 1 1 d . . . C6 C -0.01576(15) 0.07028(10) 0.12537(13) 0.0320(3) Uani 1 1 d . . . H6A H -0.1041(17) 0.0467(11) 0.0893(13) 0.032(4) Uiso 1 1 d . . . H6B H 0.0366(18) 0.0282(12) 0.1792(15) 0.042(5) Uiso 1 1 d . . . H6C H 0.0267(17) 0.0784(11) 0.0707(13) 0.034(4) Uiso 1 1 d . . . C7 C -0.12200(15) 0.21054(11) 0.08939(13) 0.0348(3) Uani 1 1 d . . . H7A H -0.0829(18) 0.2226(12) 0.0314(15) 0.045(5) Uiso 1 1 d . . . H7B H -0.208(2) 0.1852(13) 0.0578(16) 0.051(5) Uiso 1 1 d . . . H7C H -0.1369(18) 0.2653(12) 0.1201(15) 0.044(5) Uiso 1 1 d . . . C8 C -0.11097(16) 0.13184(13) 0.25406(14) 0.0390(4) Uani 1 1 d . . . H8A H -0.0572(19) 0.0919(13) 0.3106(16) 0.049(5) Uiso 1 1 d . . . H8B H -0.194(2) 0.1065(12) 0.2146(15) 0.048(5) Uiso 1 1 d . . . H8C H -0.1319(19) 0.1832(13) 0.2880(15) 0.047(5) Uiso 1 1 d . . . C11 C 0.32638(12) 0.08153(8) 0.16759(10) 0.0180(2) Uani 1 1 d . . . H11A H 0.2736(14) 0.0587(9) 0.0986(12) 0.017(3) Uiso 1 1 d . . . H11B H 0.2758(14) 0.0740(9) 0.2164(12) 0.020(4) Uiso 1 1 d . . . C12 C 0.45643(12) 0.03469(7) 0.21576(10) 0.0184(2) Uani 1 1 d . . . C13 C 0.51210(14) 0.02756(8) 0.32748(10) 0.0230(3) Uani 1 1 d . . . H13 H 0.4649(16) 0.0504(10) 0.3694(13) 0.030(4) Uiso 1 1 d . . . C14 C 0.63363(14) -0.01121(8) 0.37737(11) 0.0260(3) Uani 1 1 d . . . H14 H 0.6706(17) -0.0141(11) 0.4552(14) 0.036(5) Uiso 1 1 d . . . C15 C 0.70180(13) -0.04410(8) 0.31511(11) 0.0245(3) Uani 1 1 d . . . H15 H 0.7821(16) -0.0710(10) 0.3458(12) 0.028(4) Uiso 1 1 d . . . C16 C 0.64683(13) -0.03907(8) 0.20384(11) 0.0211(3) Uani 1 1 d . . . H16 H 0.6908(14) -0.0643(9) 0.1604(11) 0.019(4) Uiso 1 1 d . . . C17 C 0.52356(12) -0.00027(7) 0.15169(10) 0.0179(2) Uani 1 1 d . . . C18 C 0.46574(12) 0.00109(8) 0.03322(10) 0.0190(2) Uani 1 1 d . . . H18 H 0.3709(16) 0.0031(10) 0.0020(12) 0.027(4) 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 Si 0.01872(17) 0.01911(18) 0.01782(17) 0.00205(13) 0.00804(13) 0.00387(13) C1 0.0170(5) 0.0164(6) 0.0185(6) 0.0004(4) 0.0081(5) 0.0018(5) C2 0.0184(5) 0.0159(6) 0.0167(6) 0.0004(4) 0.0062(5) 0.0031(4) B3 0.0187(6) 0.0187(7) 0.0210(7) -0.0008(5) 0.0056(5) -0.0008(5) B4 0.0192(6) 0.0217(7) 0.0279(7) 0.0021(6) 0.0110(6) -0.0008(6) B5 0.0238(7) 0.0201(7) 0.0220(7) 0.0020(5) 0.0122(6) 0.0013(6) B6 0.0207(6) 0.0199(7) 0.0172(6) 0.0018(5) 0.0075(5) 0.0027(5) B7 0.0272(7) 0.0166(7) 0.0239(7) -0.0013(6) 0.0088(6) 0.0003(6) B8 0.0243(7) 0.0217(7) 0.0284(8) -0.0004(6) 0.0085(6) -0.0047(6) B9 0.0262(7) 0.0208(7) 0.0289(8) 0.0027(6) 0.0134(6) -0.0022(6) B10 0.0273(7) 0.0195(7) 0.0234(7) 0.0033(6) 0.0113(6) 0.0012(6) B11 0.0258(7) 0.0170(7) 0.0232(7) 0.0031(5) 0.0095(6) 0.0042(6) B12 0.0313(8) 0.0179(7) 0.0283(8) 0.0011(6) 0.0122(6) -0.0014(6) C3 0.0347(8) 0.0265(7) 0.0292(7) 0.0019(6) 0.0179(6) 0.0096(6) C4 0.0243(6) 0.0231(7) 0.0198(6) 0.0037(5) 0.0092(5) 0.0035(5) C5 0.0185(6) 0.0326(8) 0.0256(7) 0.0027(5) 0.0078(5) 0.0002(5) C6 0.0246(7) 0.0325(8) 0.0364(8) -0.0041(6) 0.0079(6) -0.0079(6) C7 0.0219(7) 0.0459(10) 0.0315(8) 0.0056(7) 0.0030(6) 0.0051(7) C8 0.0249(7) 0.0559(11) 0.0399(9) 0.0063(8) 0.0161(7) -0.0050(7) C11 0.0198(6) 0.0156(6) 0.0206(6) 0.0005(5) 0.0097(5) 0.0012(5) C18 0.0182(6) 0.0157(6) 0.0222(6) -0.0008(5) 0.0058(5) 0.0021(5) C12 0.0211(6) 0.0133(6) 0.0215(6) 0.0007(4) 0.0083(5) 0.0007(5) C17 0.0197(6) 0.0129(6) 0.0216(6) 0.0001(4) 0.0079(5) -0.0009(4) C16 0.0205(6) 0.0173(6) 0.0259(6) 0.0005(5) 0.0086(5) 0.0016(5) C15 0.0221(6) 0.0190(7) 0.0276(7) 0.0026(5) 0.0027(5) 0.0031(5) C14 0.0333(7) 0.0200(7) 0.0206(6) 0.0031(5) 0.0044(6) 0.0011(5) C13 0.0312(7) 0.0180(6) 0.0210(6) 0.0014(5) 0.0107(5) 0.0027(5) _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 Si C3 1.8638(15) . ? Si C4 1.8725(14) . ? Si C5 1.9075(15) . ? Si C2 1.9581(13) . ? C1 C11 1.5418(17) . ? C1 C2 1.7020(16) . ? C1 B5 1.7151(18) . ? C1 B4 1.7195(18) . ? C1 B3 1.7209(19) . ? C1 B6 1.7303(19) . ? C2 B11 1.7252(19) . ? C2 B7 1.731(2) . ? C2 B6 1.7342(18) . ? C2 B3 1.7387(19) . ? B3 B8 1.776(2) . ? B3 B7 1.779(2) . ? B3 B4 1.786(2) . ? B4 B8 1.776(2) . ? B4 B5 1.781(2) . ? B4 B9 1.782(2) . ? B5 B9 1.776(2) . ? B5 B6 1.779(2) . ? B5 B10 1.780(2) . ? B6 B10 1.773(2) . ? B6 B11 1.775(2) . ? B7 B8 1.776(2) . ? B7 B12 1.780(2) . ? B7 B11 1.780(2) . ? B8 B12 1.791(2) . ? B8 B9 1.792(2) . ? B9 B12 1.778(2) . ? B9 B10 1.794(2) . ? B10 B11 1.783(2) . ? B10 B12 1.792(2) . ? B11 B12 1.786(2) . ? C5 C7 1.537(2) . ? C5 C6 1.540(2) . ? C5 C8 1.556(2) . ? C11 C12 1.5184(17) . ? C18 C18 1.334(2) 3_655 ? C18 C17 1.4755(18) . ? C12 C13 1.3966(18) . ? C12 C17 1.4138(17) . ? C17 C16 1.4074(17) . ? C16 C15 1.3883(19) . ? C15 C14 1.390(2) . ? C14 C13 1.3881(19) . ? 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 C3 Si C4 108.87(7) . . ? C3 Si C5 108.60(7) . . ? C4 Si C5 109.16(7) . . ? C3 Si C2 103.96(6) . . ? C4 Si C2 110.03(6) . . ? C5 Si C2 115.93(6) . . ? C11 C1 C2 117.63(9) . . ? C11 C1 B5 120.57(10) . . ? C2 C1 B5 110.70(9) . . ? C11 C1 B4 122.34(10) . . ? C2 C1 B4 111.21(9) . . ? B5 C1 B4 62.48(8) . . ? C11 C1 B3 118.91(10) . . ? C2 C1 B3 61.05(7) . . ? B5 C1 B3 113.59(10) . . ? B4 C1 B3 62.56(8) . . ? C11 C1 B6 116.04(10) . . ? C2 C1 B6 60.69(7) . . ? B5 C1 B6 62.16(8) . . ? B4 C1 B6 113.46(10) . . ? B3 C1 B6 112.62(10) . . ? C1 C2 B11 109.26(9) . . ? C1 C2 B7 108.75(9) . . ? B11 C2 B7 62.00(8) . . ? C1 C2 B6 60.46(7) . . ? B11 C2 B6 61.76(8) . . ? B7 C2 B6 112.07(10) . . ? C1 C2 B3 60.01(7) . . ? B11 C2 B3 112.35(10) . . ? B7 C2 B3 61.69(8) . . ? B6 C2 B3 111.56(9) . . ? C1 C2 Si 124.01(8) . . ? B11 C2 Si 119.11(8) . . ? B7 C2 Si 117.57(8) . . ? B6 C2 Si 121.30(8) . . ? B3 C2 Si 118.28(8) . . ? C1 B3 C2 58.94(7) . . ? C1 B3 B8 105.27(10) . . ? C2 B3 B8 106.02(10) . . ? C1 B3 B7 105.75(10) . . ? C2 B3 B7 58.95(8) . . ? B8 B3 B7 59.95(9) . . ? C1 B3 B4 58.68(8) . . ? C2 B3 B4 106.43(10) . . ? B8 B3 B4 59.82(8) . . ? B7 B3 B4 107.80(10) . . ? C1 B4 B8 105.31(10) . . ? C1 B4 B5 58.64(8) . . ? B8 B4 B5 108.04(11) . . ? C1 B4 B9 105.18(10) . . ? B8 B4 B9 60.49(9) . . ? B5 B4 B9 59.80(9) . . ? C1 B4 B3 58.76(8) . . ? B8 B4 B3 59.80(8) . . ? B5 B4 B3 107.38(10) . . ? B9 B4 B3 107.93(10) . . ? C1 B5 B9 105.61(10) . . ? C1 B5 B6 59.34(8) . . ? B9 B5 B6 108.16(10) . . ? C1 B5 B10 105.94(10) . . ? B9 B5 B10 60.61(9) . . ? B6 B5 B10 59.77(8) . . ? C1 B5 B4 58.88(8) . . ? B9 B5 B4 60.11(9) . . ? B6 B5 B4 108.24(10) . . ? B10 B5 B4 108.77(11) . . ? C1 B6 C2 58.85(7) . . ? C1 B6 B10 105.60(10) . . ? C2 B6 B10 106.40(10) . . ? C1 B6 B11 105.71(10) . . ? C2 B6 B11 58.87(8) . . ? B10 B6 B11 60.32(8) . . ? C1 B6 B5 58.50(8) . . ? C2 B6 B5 106.30(10) . . ? B10 B6 B5 60.16(8) . . ? B11 B6 B5 108.12(10) . . ? C2 B7 B8 106.33(10) . . ? C2 B7 B3 59.36(8) . . ? B8 B7 B3 59.94(9) . . ? C2 B7 B12 106.05(10) . . ? B8 B7 B12 60.46(9) . . ? B3 B7 B12 108.19(11) . . ? C2 B7 B11 58.83(8) . . ? B8 B7 B11 108.57(11) . . ? B3 B7 B11 107.89(10) . . ? B12 B7 B11 60.21(9) . . ? B3 B8 B7 60.12(8) . . ? B3 B8 B4 60.38(8) . . ? B7 B8 B4 108.39(10) . . ? B3 B8 B12 107.86(10) . . ? B7 B8 B12 59.87(9) . . ? B4 B8 B12 107.75(11) . . ? B3 B8 B9 107.93(11) . . ? B7 B8 B9 107.57(11) . . ? B4 B8 B9 59.90(9) . . ? B12 B8 B9 59.52(9) . . ? B5 B9 B12 107.90(10) . . ? B5 B9 B4 60.09(8) . . ? B12 B9 B4 108.06(10) . . ? B5 B9 B8 107.57(10) . . ? B12 B9 B8 60.20(9) . . ? B4 B9 B8 59.61(9) . . ? B5 B9 B10 59.81(8) . . ? B12 B9 B10 60.21(9) . . ? B4 B9 B10 108.12(10) . . ? B8 B9 B10 108.14(11) . . ? B6 B10 B5 60.08(8) . . ? B6 B10 B11 59.91(8) . . ? B5 B10 B11 107.73(10) . . ? B6 B10 B12 107.61(10) . . ? B5 B10 B12 107.12(11) . . ? B11 B10 B12 59.94(9) . . ? B6 B10 B9 107.59(10) . . ? B5 B10 B9 59.58(8) . . ? B11 B10 B9 107.46(11) . . ? B12 B10 B9 59.45(9) . . ? C2 B11 B6 59.37(8) . . ? C2 B11 B7 59.17(8) . . ? B6 B11 B7 107.87(10) . . ? C2 B11 B10 106.36(10) . . ? B6 B11 B10 59.77(8) . . ? B7 B11 B10 108.25(11) . . ? C2 B11 B12 106.05(10) . . ? B6 B11 B12 107.78(10) . . ? B7 B11 B12 59.88(9) . . ? B10 B11 B12 60.28(9) . . ? B9 B12 B7 108.02(11) . . ? B9 B12 B11 108.04(11) . . ? B7 B12 B11 59.90(9) . . ? B9 B12 B8 60.28(9) . . ? B7 B12 B8 59.66(9) . . ? B11 B12 B8 107.68(11) . . ? B9 B12 B10 60.34(9) . . ? B7 B12 B10 107.86(10) . . ? B11 B12 B10 59.78(9) . . ? B8 B12 B10 108.31(11) . . ? C7 C5 C6 109.69(12) . . ? C7 C5 C8 107.96(12) . . ? C6 C5 C8 107.13(13) . . ? C7 C5 Si 111.28(11) . . ? C6 C5 Si 115.74(9) . . ? C8 C5 Si 104.57(10) . . ? C12 C11 C1 114.47(10) . . ? C18 C18 C17 125.72(15) 3_655 . ? C13 C12 C17 119.31(12) . . ? C13 C12 C11 118.36(11) . . ? C17 C12 C11 122.32(11) . . ? C16 C17 C12 118.22(11) . . ? C16 C17 C18 120.07(11) . . ? C12 C17 C18 121.68(11) . . ? C15 C16 C17 121.59(12) . . ? C16 C15 C14 119.78(13) . . ? C13 C14 C15 119.51(13) . . ? C14 C13 C12 121.56(12) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.323 _refine_diff_density_min -0.228 _refine_diff_density_rms 0.040 data_4 _database_code_CSD 168854 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'dihydronaphthocarborane' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C10 H18 B10' _chemical_formula_weight 246.34 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' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c ' 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' _cell_length_a 7.215(1) _cell_length_b 20.620(3) _cell_length_c 9.268(1) _cell_angle_alpha 90.00 _cell_angle_beta 90.48(1) _cell_angle_gamma 90.00 _cell_volume 1378.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used 748 _cell_measurement_theta_min 12.1 _cell_measurement_theta_max 25.5 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.187 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 512 _exptl_absorpt_coefficient_mu 0.056 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9769 _exptl_absorpt_correction_T_max 0.9950 _exptl_absorpt_process_details ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0.00 -1.00 2.00 0.0450 0.00 1.00 -2.00 0.0450 0.00 1.00 1.00 0.0550 0.00 -1.00 -1.00 0.0550 0.00 -1.00 0.00 0.0700 -1.00 0.00 0.00 0.2000 0.00 1.00 0.00 0.0900 1.00 2.00 1.00 0.1000 _exptl_special_details ; The data collection nominally covered over a hemisphere of reciprocal space, by a combination of 4 sets of exposures; each set had a different \f and/or 2\q angles and each exposure (30 s) covered 0.3\% in \w. Crystal decay was monitored by repeating 50 initial frames at the end of data collection and comparing 96 duplicate reflections. Crystal to detector distance 4.51 cm. ; _diffrn_ambient_temperature 103(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'SMART 1K CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8 _diffrn_standards_number 'not measured' _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 11211 _diffrn_reflns_av_R_equivalents 0.0493 _diffrn_reflns_av_sigmaI/netI 0.0429 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 27.48 _reflns_number_total 3165 _reflns_number_gt 2294 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0625P)^2^+0.3718P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3165 _refine_ls_number_parameters 253 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0727 _refine_ls_R_factor_gt 0.0459 _refine_ls_wR_factor_ref 0.1225 _refine_ls_wR_factor_gt 0.1083 _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_restrained_S_all 1.010 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.19592(19) 0.66112(6) 0.66836(14) 0.0157(3) Uani 1 1 d . . . C2 C 0.30481(19) 0.60267(6) 0.58207(15) 0.0161(3) Uani 1 1 d . . . B3 B 0.1283(2) 0.58181(8) 0.69844(17) 0.0170(3) Uani 1 1 d . . . H3 H -0.001(2) 0.5654(8) 0.6495(17) 0.021(4) Uiso 1 1 d . . . B4 B 0.1475(2) 0.63857(8) 0.84235(17) 0.0177(3) Uani 1 1 d . . . H4 H 0.019(2) 0.6571(8) 0.8863(17) 0.022(4) Uiso 1 1 d . . . B5 B 0.3323(2) 0.69283(8) 0.80260(17) 0.0186(3) Uani 1 1 d . . . H5 H 0.318(2) 0.7442(9) 0.8219(18) 0.031(5) Uiso 1 1 d . . . B6 B 0.4296(2) 0.67019(8) 0.63539(18) 0.0182(3) Uani 1 1 d . . . H6 H 0.461(2) 0.7044(8) 0.5534(17) 0.021(4) Uiso 1 1 d . . . B7 B 0.3375(2) 0.53649(8) 0.69213(18) 0.0186(3) Uani 1 1 d . . . H7 H 0.328(2) 0.4895(8) 0.6405(18) 0.023(4) Uiso 1 1 d . . . B8 B 0.2411(2) 0.55904(8) 0.86119(18) 0.0197(3) Uani 1 1 d . . . H8 H 0.175(2) 0.5234(8) 0.9326(18) 0.026(4) Uiso 1 1 d . . . B9 B 0.3680(2) 0.62798(8) 0.92673(18) 0.0206(4) Uani 1 1 d . . . H9 H 0.389(2) 0.6376(8) 1.041(2) 0.033(5) Uiso 1 1 d . . . B10 B 0.5424(2) 0.64726(8) 0.79704(19) 0.0213(4) Uani 1 1 d . . . H10 H 0.676(2) 0.6689(8) 0.8242(19) 0.032(5) Uiso 1 1 d . . . B11 B 0.5225(2) 0.59105(8) 0.65244(18) 0.0186(3) Uani 1 1 d . . . H11 H 0.629(2) 0.5773(8) 0.5788(19) 0.027(4) Uiso 1 1 d . . . B12 B 0.4864(2) 0.56437(8) 0.83264(18) 0.0206(4) Uani 1 1 d . . . H12 H 0.585(2) 0.5318(8) 0.8890(18) 0.029(5) Uiso 1 1 d . . . C11 C 0.0643(2) 0.70379(7) 0.58171(16) 0.0195(3) Uani 1 1 d . . . H11A H -0.042(2) 0.7131(8) 0.6441(18) 0.021(4) Uiso 1 1 d . . . H11B H 0.130(2) 0.7445(8) 0.5582(18) 0.026(4) Uiso 1 1 d . . . C12 C -0.0079(2) 0.67384(7) 0.44260(15) 0.0177(3) Uani 1 1 d . . . C13 C -0.1749(2) 0.69815(7) 0.38588(16) 0.0203(3) Uani 1 1 d . . . H13 H -0.240(2) 0.7315(8) 0.4379(18) 0.024(4) Uiso 1 1 d . . . C14 C -0.2488(2) 0.67436(7) 0.25755(16) 0.0228(3) Uani 1 1 d . . . H14 H -0.365(3) 0.6926(9) 0.220(2) 0.036(5) Uiso 1 1 d . . . C15 C -0.1578(2) 0.62517(8) 0.18459(17) 0.0237(3) Uani 1 1 d . . . H15 H -0.209(2) 0.6073(8) 0.0954(19) 0.026(4) Uiso 1 1 d . . . C16 C 0.0074(2) 0.60050(7) 0.23972(16) 0.0209(3) Uani 1 1 d . . . H16 H 0.074(2) 0.5656(8) 0.1905(18) 0.019(4) Uiso 1 1 d . . . C17 C 0.08431(19) 0.62451(7) 0.36877(15) 0.0172(3) Uani 1 1 d . . . C18 C 0.2666(2) 0.59581(7) 0.42033(15) 0.0193(3) Uani 1 1 d . . . H18A H 0.367(2) 0.6168(8) 0.3695(18) 0.022(4) Uiso 1 1 d . . . H18B H 0.273(2) 0.5482(9) 0.3979(18) 0.025(4) 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 C1 0.0176(7) 0.0146(6) 0.0150(6) -0.0013(5) 0.0013(5) 0.0009(5) C2 0.0163(7) 0.0147(6) 0.0173(7) -0.0015(5) 0.0000(5) 0.0022(5) B3 0.0176(8) 0.0159(7) 0.0175(8) -0.0006(6) -0.0005(6) -0.0003(6) B4 0.0184(8) 0.0200(8) 0.0145(7) -0.0004(6) -0.0011(6) -0.0005(6) B5 0.0192(8) 0.0190(8) 0.0177(8) -0.0027(6) -0.0012(6) -0.0022(6) B6 0.0155(8) 0.0178(8) 0.0212(8) 0.0001(6) 0.0010(6) -0.0014(6) B7 0.0203(8) 0.0148(8) 0.0206(8) 0.0015(6) -0.0010(7) 0.0017(6) B8 0.0213(9) 0.0201(8) 0.0176(8) 0.0025(6) -0.0007(6) -0.0007(6) B9 0.0219(8) 0.0233(8) 0.0165(8) 0.0000(6) -0.0023(7) -0.0005(7) B10 0.0174(8) 0.0244(9) 0.0221(8) -0.0023(7) -0.0036(6) -0.0017(7) B11 0.0156(8) 0.0197(8) 0.0204(8) 0.0002(6) -0.0026(6) 0.0026(6) B12 0.0202(8) 0.0224(8) 0.0190(8) 0.0020(6) -0.0036(7) 0.0016(7) C11 0.0208(7) 0.0196(7) 0.0182(7) -0.0003(5) -0.0006(6) 0.0061(6) C12 0.0176(7) 0.0192(7) 0.0164(7) 0.0039(5) 0.0001(6) -0.0018(5) C13 0.0173(7) 0.0200(7) 0.0235(8) 0.0064(6) 0.0021(6) 0.0007(6) C14 0.0185(7) 0.0250(8) 0.0249(8) 0.0088(6) -0.0050(6) -0.0032(6) C15 0.0250(8) 0.0252(8) 0.0207(8) 0.0046(6) -0.0053(6) -0.0071(6) C16 0.0226(7) 0.0212(7) 0.0188(7) 0.0012(6) 0.0011(6) -0.0033(6) C17 0.0172(7) 0.0182(7) 0.0163(7) 0.0031(5) -0.0002(6) -0.0010(5) C18 0.0203(7) 0.0219(7) 0.0156(7) -0.0027(6) -0.0002(6) 0.0053(6) _geom_special_details ; All esds (ecept the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matri. 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 approimate (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 C1 C11 1.5191(19) . y C1 C2 1.6493(19) . y C1 B5 1.710(2) . y C1 B4 1.717(2) . y C1 B6 1.726(2) . y C1 B3 1.730(2) . y C2 C18 1.5285(19) . y C2 B11 1.712(2) . y C2 B7 1.719(2) . y C2 B6 1.728(2) . y C2 B3 1.730(2) . y B3 B8 1.771(2) . y B3 B7 1.777(2) . y B3 B4 1.779(2) . y B3 H3 1.090(16) . ? B4 B9 1.780(2) . y B4 B5 1.781(2) . y B4 B8 1.781(2) . y B4 H4 1.084(16) . ? B5 B6 1.769(2) . y B5 B9 1.781(2) . y B5 B10 1.784(2) . y B5 H5 1.079(18) . ? B6 B10 1.763(2) . y B6 B11 1.771(2) . y B6 H6 1.063(16) . ? B7 B12 1.777(2) . y B7 B8 1.781(2) . y B7 B11 1.786(2) . y B7 H7 1.083(16) . ? B8 B9 1.794(2) . y B8 B12 1.795(2) . y B8 H8 1.101(17) . ? B9 B10 1.792(2) . y B9 B12 1.796(2) . y B9 H9 1.086(18) . ? B10 B11 1.777(2) . y B10 B12 1.787(2) . y B10 H10 1.088(17) . ? B11 B12 1.780(2) . y B11 H11 1.068(17) . ? B12 H12 1.104(17) . ? C11 C12 1.518(2) . y C11 H11A 0.985(17) . ? C11 H11B 0.991(17) . ? C18 C17 1.516(2) . y C18 H18A 0.966(17) . ? C18 H18B 1.004(17) . ? C12 C17 1.398(2) . y C12 C13 1.403(2) . y C17 C16 1.404(2) . y C16 C15 1.389(2) . y C16 H16 0.980(17) . ? C15 C14 1.388(2) . y C15 H15 0.973(17) . ? C14 C13 1.389(2) . y C14 H14 0.979(18) . ? C13 H13 0.966(17) . ? 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 C11 C1 C2 117.71(11) . . ? C11 C1 B5 121.11(11) . . ? C2 C1 B5 111.02(11) . . ? C11 C1 B4 121.49(12) . . ? C2 C1 B4 111.03(11) . . ? B5 C1 B4 62.64(9) . . ? C11 C1 B6 116.80(12) . . ? C2 C1 B6 61.53(9) . . ? B5 C1 B6 61.98(9) . . ? B4 C1 B6 113.71(11) . . ? C11 C1 B3 117.18(12) . . ? C2 C1 B3 61.53(9) . . ? B5 C1 B3 113.93(11) . . ? B4 C1 B3 62.14(9) . . ? B6 C1 B3 114.08(11) . . ? C18 C2 C1 117.41(11) . . ? C18 C2 B11 121.19(12) . . ? C1 C2 B11 110.90(11) . . ? C18 C2 B7 122.10(11) . . ? C1 C2 B7 110.86(10) . . ? B11 C2 B7 62.74(9) . . ? C18 C2 B6 116.37(12) . . ? C1 C2 B6 61.43(9) . . ? B11 C2 B6 61.94(9) . . ? B7 C2 B6 113.66(11) . . ? C18 C2 B3 117.43(12) . . ? C1 C2 B3 61.53(9) . . ? B11 C2 B3 113.92(11) . . ? B7 C2 B3 62.02(9) . . ? B6 C2 B3 113.99(11) . . ? C1 B3 C2 56.94(8) . . ? C1 B3 B8 105.04(11) . . ? C2 B3 B8 105.14(11) . . ? C1 B3 B7 104.54(11) . . ? C2 B3 B7 58.68(9) . . ? B8 B3 B7 60.27(9) . . ? C1 B3 B4 58.57(9) . . ? C2 B3 B4 104.51(11) . . ? B8 B3 B4 60.23(9) . . ? B7 B3 B4 108.04(11) . . ? C1 B3 H3 117.9(8) . . ? C2 B3 H3 116.8(9) . . ? B8 B3 H3 131.2(8) . . ? B7 B3 H3 123.3(9) . . ? B4 B3 H3 125.3(9) . . ? C1 B4 B3 59.29(8) . . ? C1 B4 B9 104.95(11) . . ? B3 B4 B9 108.22(12) . . ? C1 B4 B5 58.48(9) . . ? B3 B4 B5 108.18(11) . . ? B9 B4 B5 60.03(9) . . ? C1 B4 B8 105.16(11) . . ? B3 B4 B8 59.67(9) . . ? B9 B4 B8 60.49(9) . . ? B5 B4 B8 108.34(11) . . ? C1 B4 H4 116.0(8) . . ? B3 B4 H4 116.9(9) . . ? B9 B4 H4 129.8(8) . . ? B5 B4 H4 119.9(9) . . ? B8 B4 H4 127.7(9) . . ? C1 B5 B6 59.47(9) . . ? C1 B5 B4 58.87(9) . . ? B6 B5 B4 108.57(11) . . ? C1 B5 B9 105.18(11) . . ? B6 B5 B9 108.14(12) . . ? B4 B5 B9 59.94(9) . . ? C1 B5 B10 105.15(11) . . ? B6 B5 B10 59.49(9) . . ? B4 B5 B10 108.21(12) . . ? B9 B5 B10 60.35(10) . . ? C1 B5 H5 116.2(9) . . ? B6 B5 H5 116.3(9) . . ? B4 B5 H5 120.7(9) . . ? B9 B5 H5 130.0(9) . . ? B10 B5 H5 127.1(9) . . ? C1 B6 C2 57.04(8) . . ? C1 B6 B10 105.36(11) . . ? C2 B6 B10 105.22(11) . . ? C1 B6 B5 58.55(9) . . ? C2 B6 B5 104.68(11) . . ? B10 B6 B5 60.67(9) . . ? C1 B6 B11 104.71(11) . . ? C2 B6 B11 58.60(9) . . ? B10 B6 B11 60.37(9) . . ? B5 B6 B11 108.53(12) . . ? C1 B6 H6 114.5(9) . . ? C2 B6 H6 116.4(9) . . ? B10 B6 H6 133.2(9) . . ? B5 B6 H6 122.7(9) . . ? B11 B6 H6 126.3(9) . . ? C2 B7 B3 59.30(9) . . ? C2 B7 B12 104.91(11) . . ? B3 B7 B12 108.32(11) . . ? C2 B7 B8 105.19(11) . . ? B3 B7 B8 59.72(9) . . ? B12 B7 B8 60.59(10) . . ? C2 B7 B11 58.45(9) . . ? B3 B7 B11 108.18(11) . . ? B12 B7 B11 59.93(9) . . ? B8 B7 B11 108.34(11) . . ? C2 B7 H7 116.1(9) . . ? B3 B7 H7 115.7(9) . . ? B12 B7 H7 130.5(9) . . ? B8 B7 H7 126.7(9) . . ? B11 B7 H7 121.2(9) . . ? B3 B8 B7 60.01(9) . . ? B3 B8 B4 60.10(9) . . ? B7 B8 B4 107.73(11) . . ? B3 B8 B9 107.93(11) . . ? B7 B8 B9 107.64(12) . . ? B4 B8 B9 59.71(9) . . ? B3 B8 B12 107.76(12) . . ? B7 B8 B12 59.58(9) . . ? B4 B8 B12 107.62(11) . . ? B9 B8 B12 60.05(10) . . ? B3 B8 H8 119.4(8) . . ? B7 B8 H8 121.9(9) . . ? B4 B8 H8 120.5(9) . . ? B9 B8 H8 123.3(8) . . ? B12 B8 H8 124.2(8) . . ? B4 B9 B5 60.03(9) . . ? B4 B9 B10 107.94(12) . . ? B5 B9 B10 59.91(10) . . ? B4 B9 B8 59.80(9) . . ? B5 B9 B8 107.81(11) . . ? B10 B9 B8 107.92(12) . . ? B4 B9 B12 107.67(11) . . ? B5 B9 B12 107.55(11) . . ? B10 B9 B12 59.77(9) . . ? B8 B9 B12 60.01(10) . . ? B4 B9 H9 121.6(9) . . ? B5 B9 H9 120.7(9) . . ? B10 B9 H9 121.3(10) . . ? B8 B9 H9 122.8(9) . . ? B12 B9 H9 122.9(9) . . ? B6 B10 B11 60.02(9) . . ? B6 B10 B5 59.83(9) . . ? B11 B10 B5 107.59(12) . . ? B6 B10 B12 108.06(12) . . ? B11 B10 B12 59.91(9) . . ? B5 B10 B12 107.77(12) . . ? B6 B10 B9 107.93(12) . . ? B11 B10 B9 107.98(12) . . ? B5 B10 B9 59.74(10) . . ? B12 B10 B9 60.21(10) . . ? B6 B10 H10 119.2(9) . . ? B11 B10 H10 120.5(10) . . ? B5 B10 H10 121.8(9) . . ? B12 B10 H10 123.4(9) . . ? B9 B10 H10 124.1(9) . . ? C2 B11 B6 59.46(9) . . ? C2 B11 B10 105.30(11) . . ? B6 B11 B10 59.61(9) . . ? C2 B11 B12 105.06(11) . . ? B6 B11 B12 108.08(12) . . ? B10 B11 B12 60.35(10) . . ? C2 B11 B7 58.80(9) . . ? B6 B11 B7 108.42(11) . . ? B10 B11 B7 108.13(12) . . ? B12 B11 B7 59.77(9) . . ? C2 B11 H11 117.0(9) . . ? B6 B11 H11 117.4(9) . . ? B10 B11 H11 126.9(9) . . ? B12 B11 H11 129.0(9) . . ? B7 B11 H11 120.4(9) . . ? B7 B12 B11 60.30(9) . . ? B7 B12 B10 108.07(11) . . ? B11 B12 B10 59.75(9) . . ? B7 B12 B8 59.83(9) . . ? B11 B12 B8 108.02(11) . . ? B10 B12 B8 108.07(12) . . ? B7 B12 B9 107.75(12) . . ? B11 B12 B9 107.69(11) . . ? B10 B12 B9 60.02(10) . . ? B8 B12 B9 59.94(10) . . ? B7 B12 H12 122.2(9) . . ? B11 B12 H12 122.3(9) . . ? B10 B12 H12 121.5(9) . . ? B8 B12 H12 121.5(9) . . ? B9 B12 H12 121.3(9) . . ? C12 C11 C1 114.97(12) . . ? C12 C11 H11A 108.3(9) . . ? C1 C11 H11A 106.9(9) . . ? C12 C11 H11B 108.7(10) . . ? C1 C11 H11B 107.9(10) . . ? H11A C11 H11B 110.1(13) . . ? C17 C18 C2 114.96(12) . . ? C17 C18 H18A 108.7(10) . . ? C2 C18 H18A 107.9(10) . . ? C17 C18 H18B 111.1(9) . . ? C2 C18 H18B 106.5(9) . . ? H18A C18 H18B 107.3(14) . . ? C17 C12 C13 119.18(13) . . ? C17 C12 C11 123.39(13) . . ? C13 C12 C11 117.43(13) . . ? C12 C17 C16 119.16(13) . . ? C12 C17 C18 123.05(12) . . ? C16 C17 C18 117.79(13) . . ? C15 C16 C17 121.04(14) . . ? C15 C16 H16 121.4(9) . . ? C17 C16 H16 117.6(10) . . ? C14 C15 C16 119.79(14) . . ? C14 C15 H15 120.9(10) . . ? C16 C15 H15 119.3(10) . . ? C15 C14 C13 119.68(14) . . ? C15 C14 H14 120.8(11) . . ? C13 C14 H14 119.5(11) . . ? C14 C13 C12 121.15(14) . . ? C14 C13 H13 119.5(10) . . ? C12 C13 H13 119.3(10) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.273 _refine_diff_density_min -0.228 _refine_diff_density_rms 0.043