# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 207/296

#============================================================================
data_global
#============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author
;
    Tsuyoshi Sawada
    Institute of Advanced Material Study
    Kyushu University
    6-1, Kasuga-koh-en, Kasuga,
    Fukuoka 816, Japan
;
_publ_contact_author_phone        '+81-92-583-7813'
_publ_contact_author_fax          '+81-92-583-7811'
_publ_contact_author_email        sawada-t@cm.kyushu-u.ac.jp

_publ_requested_journal        'J. Chem. Soc., Perkin Trans. 1' 
_publ_requested_coeditor_name     ? 

_publ_contact_letter
;
?
;

#============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     ? 

_journal_date_to_coeditor         ? 
_journal_date_from_coeditor       ? 
_journal_date_accepted            ? 

_journal_date_printers_first      ? 
_journal_date_printers_final      ? 
_journal_date_proofs_out          ? 
_journal_date_proofs_in           ? 

_journal_coeditor_name            ? 
_journal_coeditor_code            ? 
_journal_coeditor_notes
; ?
;

_journal_techeditor_code          ? 
_journal_techeditor_notes
; ?
;

_journal_coden_ASTM               ? 
_journal_name_full                ? 
_journal_year                     ? 
_journal_volume                   ? 
_journal_issue                    ? 
_journal_page_first               ? 
_journal_page_last                ? 

_journal_suppl_publ_number        ? 
_journal_suppl_publ_pages         ? 

#============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; Novel, Strained 10b,10c-Dihydropyrenes Bearing Bulky TMSCH2 Groups at the 
Internal Positions
;

#The loop structure below should contain the names and addresses of all 
#authors, in the required order of publication.  Repeat as necessary.

loop_
      _publ_author_name
      _publ_author_address
'Sawada, Tsuyoshi'
;
      Institute of Advanced Material Study
      Kyushu University
      6-1, Kasuga-koh-en, Kasuga,
      Fukuoka  816, Japan
;
'Wakabayashi, Masaki'
;
      Department of Molecular Science and Technology,
      Graduate School of Engeneering Sciences,
      Kyushu University
      6-1, Kasuga-koh-en, Kasuga,
      Fukuoka  816, Japan
;
'Takeo, Hitomi'
;
      Department of Molecular Science and Technology,
      Graduate School of Engeneering Sciences,
      Kyushu University
      6-1, Kasuga-koh-en, Kasuga,
      Fukuoka  816, Japan
;
'Miyazawa, Akira'
;
      Department of Molecular Science and Technology,
      Graduate School of Engeneering Sciences,
      Kyushu University
      6-1, Kasuga-koh-en, Kasuga,
      Fukuoka  816, Japan
;
'Thiemann, Thies'
;
      Institute of Advanced Material Study
      Kyushu University
      6-1, Kasuga-koh-en, Kasuga,
      Fukuoka  816, Japan
;
'Tashiro, Masashi'
;
      Institute of Advanced Material Study
      Kyushu University
      6-1, Kasuga-koh-en, Kasuga,
      Fukuoka  816, Japan
;

'Mataka, Shuntaro'
;
      Institute of Advanced Material Study
      Kyushu University
      6-1, Kasuga-koh-en, Kasuga,
      Fukuoka  816, Japan
;
     
#============================================================================

# 4. TEXT

_publ_section_abstract
;
 ? 
;
_publ_section_comment
;
 ? 
;

_publ_section_experimental
;
SIR92 and SHELXL-93 were used for structure solution and refinement, 
respectively.  All H atoms were located at ideal positions (SHELXL-93) and were 
included in refinement, but restrained to ride on the atom to which they are 
bonded.  Isotropic thermal factors of H atoms were held fixed to 1.3 times 
U~eq~ of the riding atoms.  
;

_publ_section_references
;
Altomare, M. C., Burla, M., Camalli, G., Cascarano, C., Giacovazzo, 
A., Guagliardi, G. & Polidori, J. (1994). SIR92. J. Appl. Cryst. 27, 
435.
 
Hall, S. R. & du Boulay, D. (1995). Xtal_GX. University of 
Western Australia, Austaralia. 
 
Sheldrick, G. M. (1993). SHELXL-93. University of G\"ottingen, 
Germany.
;

_publ_section_figure_captions
;
 ? 
;

_publ_section_acknowledgements
;
The authors are grateful to authors of SIR92, SHELXL-93, and Xtal_GX 
for their permission to use their programs.  Acknowledgements are 
also due to Dr. H. Uekusa and Prof. Y. Ohashi, Tokyo Institute of 
Technology, for their kind instructions on using these programs. 
;
#============================================================================

data_9a

#============================================================================
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
2,7-di-tert-butyl-10b,10c-bis(trimethylsilylmethyl)-trans-10b,10c-dihydropyrene
; 
_chemical_name_common            'dihydropyrene 9a' 
_chemical_formula_moiety          'C32 H48 Si2'
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C32 H48 Si2' 
_chemical_formula_weight          488.88 
_chemical_melting_point           156-157 
_chemical_compound_source         ? 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'    .0181    .0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'    .0000    .0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Si'  'Si'    .2541    .3302 
 '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                    9.5370(10) 
_cell_length_b                    9.828(2) 
_cell_length_c                    9.0900(10) 
_cell_angle_alpha                 115.500(10) 
_cell_angle_beta                  97.540(10) 
_cell_angle_gamma                 89.190(10) 
_cell_volume                      761.5(2) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       16 
_cell_measurement_theta_max       43 
 
_exptl_crystal_description    prisms 
_exptl_crystal_colour            'deep brown'
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.066 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              268 
_exptl_absorpt_coefficient_mu     1.162 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.9455
_exptl_absorpt_correction_T_max   0.9681 

 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a  
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        Enraf_Nonius_CAD4  
_diffrn_measurement_method        \w/2\q 
_diffrn_standards_number          3
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   120 
_diffrn_standards_decay_%         1.0 
_diffrn_reflns_number             2760 
_diffrn_reflns_av_R_equivalents   0.0753 
_diffrn_reflns_av_sigmaI/netI     0.0334 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        0 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          4.68 
_diffrn_reflns_theta_max          64.94 
_reflns_number_total              2592 
_reflns_number_observed           2165 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'CAD4 Enraf-Nonius software' 
_computing_cell_refinement        'CAD4 Enraf-Nonius software'  
_computing_data_reduction         'MolEN  Enraf-Nonius software'
_computing_structure_solution     
;SIR92 (Altomare, Burla, Camalli, Cascarano, Giacovazzo,
Guagliardi & Polidori, 1994) 
;
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Xtal_GX (Hall & Boulay, 1995)' 
_computing_publication_material   'SHELXL-93 (Sheldrick, 1993)' 

_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[s^2^(Fo^2^)+( 0.0594P)^2^+0.5201P] 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     riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          2592 
_refine_ls_number_parameters      154 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0590 
_refine_ls_R_factor_obs           0.0454 
_refine_ls_wR_factor_all          0.1265 
_refine_ls_wR_factor_obs          0.1171 
_refine_ls_goodness_of_fit_all    1.032 
_refine_ls_goodness_of_fit_obs    1.051 
_refine_ls_restrained_S_all       1.032 
_refine_ls_restrained_S_obs       1.051 
_refine_ls_shift/esd_max          -0.001 
_refine_ls_shift/esd_mean         0.000 
_refine_diff_density_max     .302 
_refine_diff_density_min    -.427 
_refine_diff_density_rms     .048 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
C01 C 0.2654(2) 0.8390(2) 0.8693(2) 0.0292(5) Uani 1 d . . 
H01 H 0.3544(2) 0.8530(2) 0.8453(2) 0.038 Uiso 1 calc R . 
C02 C 0.2142(2) 0.6917(2) 0.8225(3) 0.0302(5) Uani 1 d . . 
C03 C 0.0766(2) 0.6689(2) 0.8507(3) 0.0304(5) Uani 1 d . . 
H03 H 0.0409(2) 0.5705(2) 0.8141(3) 0.040 Uiso 1 calc R . 
C03A C -0.0078(2) 0.7864(2) 0.9303(2) 0.0259(4) Uani 1 d . . 
C09 C 0.1490(2) 1.2339(2) 1.0521(3) 0.0300(5) Uani 1 d . . 
H09 H 0.1869(2) 1.3312(2) 1.0870(3) 0.039 Uiso 1 calc R . 
C10B C 0.0556(2) 0.9467(2) 1.0136(2) 0.0230(4) Uani 1 d . . 
C10 C 0.2336(2) 1.1121(2) 0.9837(3) 0.0291(5) Uani 1 d . . 
H10 H 0.3218(2) 1.1290(2) 0.9599(3) 0.038 Uiso 1 calc R . 
C10A C 0.1902(2) 0.9653(2) 0.9497(2) 0.0250(4) Uani 1 d . . 
C11 C 0.2995(2) 0.5528(2) 0.7342(3) 0.0393(6) Uani 1 d . . 
C12 C 0.3109(3) 0.4552(3) 0.8282(3) 0.0569(8) Uani 1 d . . 
H12A H 0.2177(3) 0.4260(3) 0.8365(3) 0.074 Uiso 1 calc R . 
H12B H 0.3612(3) 0.5117(3) 0.9366(3) 0.074 Uiso 1 calc R . 
H12C H 0.3610(3) 0.3666(3) 0.7706(3) 0.074 Uiso 1 calc R . 
C13 C 0.2242(3) 0.4604(3) 0.5595(3) 0.0520(7) Uani 1 d . . 
H13A H 0.1296(3) 0.4321(3) 0.5642(3) 0.068 Uiso 1 calc R . 
H13B H 0.2750(3) 0.3713(3) 0.5059(3) 0.068 Uiso 1 calc R . 
H13C H 0.2208(3) 0.5199(3) 0.4987(3) 0.068 Uiso 1 calc R . 
C14 C 0.4494(3) 0.5966(3) 0.7239(5) 0.0721(10) Uani 1 d . . 
H14A H 0.4979(3) 0.6548(3) 0.8329(5) 0.094 Uiso 1 calc R . 
H14B H 0.4452(3) 0.6557(3) 0.6625(5) 0.094 Uiso 1 calc R . 
H14C H 0.4994(3) 0.5070(3) 0.6698(5) 0.094 Uiso 1 calc R . 
C19 C 0.0929(2) 0.9927(2) 1.2029(2) 0.0264(4) Uani 1 d . . 
H19A H 0.0031(2) 0.9935(2) 1.2426(2) 0.034 Uiso 1 calc R . 
H19B H 0.1288(2) 1.0968(2) 1.2520(2) 0.034 Uiso 1 calc R . 
C20 C 0.1486(4) 0.6994(3) 1.2509(4) 0.0672(9) Uani 1 d . . 
H20A H 0.0530(4) 0.7029(3) 1.2742(4) 0.087 Uiso 1 calc R . 
H20B H 0.2072(4) 0.6608(3) 1.3172(4) 0.087 Uiso 1 calc R . 
H20C H 0.1512(4) 0.6347(3) 1.1366(4) 0.087 Uiso 1 calc R . 
C21 C 0.4006(3) 0.8913(4) 1.2553(3) 0.0619(8) Uani 1 d . . 
H21A H 0.4032(3) 0.8322(4) 1.1398(3) 0.080 Uiso 1 calc R . 
H21B H 0.4590(3) 0.8478(4) 1.3168(3) 0.080 Uiso 1 calc R . 
H21C H 0.4353(3) 0.9926(4) 1.2868(3) 0.080 Uiso 1 calc R . 
C22 C 0.2167(3) 1.0099(3) 1.5244(3) 0.0463(6) Uani 1 d . . 
H22A H 0.1220(3) 1.0131(3) 1.5504(3) 0.060 Uiso 1 calc R . 
H22B H 0.2524(3) 1.1106(3) 1.5545(3) 0.060 Uiso 1 calc R . 
H22C H 0.2761(3) 0.9658(3) 1.5844(3) 0.060 Uiso 1 calc R . 
Si01 Si 0.21600(6) 0.89386(7) 1.29894(7) 0.0318(2) Uani 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 
C01 0.0274(11) 0.0310(11) 0.0274(10) 0.0102(9) 0.0069(8) 0.0056(8) 
C02 0.0313(11) 0.0273(11) 0.0277(10) 0.0082(8) 0.0036(8) 0.0071(8) 
C03 0.0354(12) 0.0200(10) 0.0315(11) 0.0082(8) 0.0006(9) 0.0013(8) 
C03A 0.0302(11) 0.0219(10) 0.0268(10) 0.0120(8) 0.0024(8) 0.0020(8) 
C09 0.0323(11) 0.0231(10) 0.0346(11) 0.0126(9) 0.0034(9) -0.0033(8) 
C10B 0.0262(10) 0.0197(9) 0.0229(10) 0.0088(8) 0.0042(8) 0.0045(8) 
C10 0.0245(10) 0.0301(11) 0.0326(11) 0.0131(9) 0.0051(8) -0.0011(8) 
C10A 0.0232(10) 0.0281(10) 0.0229(9) 0.0105(8) 0.0023(8) 0.0022(8) 
C11 0.0372(13) 0.0288(11) 0.0416(13) 0.0050(10) 0.0086(10) 0.0108(9) 
C12 0.064(2) 0.0425(14) 0.055(2) 0.0150(12) 0.0037(14) 0.0291(13) 
C13 0.066(2) 0.0398(14) 0.0381(14) 0.0045(11) 0.0123(12) 0.0165(12) 
C14 0.047(2) 0.045(2) 0.098(2) 0.000(2) 0.031(2) 0.0146(13) 
C19 0.0294(11) 0.0260(10) 0.0237(10) 0.0103(8) 0.0057(8) 0.0028(8) 
C20 0.103(3) 0.044(2) 0.060(2) 0.0342(14) -0.015(2) -0.003(2) 
C21 0.042(2) 0.095(2) 0.044(2) 0.027(2) 0.0021(12) 0.0231(15) 
C22 0.0410(14) 0.065(2) 0.0322(12) 0.0222(12) -0.0009(10) 0.0030(12) 
Si01 0.0335(3) 0.0329(3) 0.0297(3) 0.0157(2) -0.0009(2) 0.0048(2) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
C01 C10A 1.386(3) . ? 
C01 C02 1.396(3) . ? 
C02 C03 1.409(3) . ? 
C02 C11 1.538(3) . ? 
C03 C03A 1.383(3) . ? 
C03A C09 1.404(3) 2_577 ? 
C03A C10B 1.517(3) . ? 
C09 C10 1.390(3) . ? 
C09 C03A 1.404(3) 2_577 ? 
C10B C10A 1.520(3) . ? 
C10B C10B 1.551(4) 2_577 ? 
C10B C19 1.571(3) . ? 
C10 C10A 1.396(3) . ? 
C11 C14 1.525(4) . ? 
C11 C13 1.530(3) . ? 
C11 C12 1.530(4) . ? 
C19 Si01 1.874(2) . ? 
C20 Si01 1.870(3) . ? 
C21 Si01 1.852(3) . ? 
C22 Si01 1.867(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 
C10A C01 C02 123.3(2) . . ? 
C01 C02 C03 118.7(2) . . ? 
C01 C02 C11 122.6(2) . . ? 
C03 C02 C11 118.6(2) . . ? 
C03A C03 C02 122.9(2) . . ? 
C03 C03A C09 123.7(2) . 2_577 ? 
C03 C03A C10B 119.3(2) . . ? 
C09 C03A C10B 116.8(2) 2_577 . ? 
C10 C09 C03A 121.7(2) . 2_577 ? 
C03A C10B C10A 113.2(2) . . ? 
C03A C10B C10B 108.8(2) . 2_577 ? 
C10A C10B C10B 109.0(2) . 2_577 ? 
C03A C10B C19 108.5(2) . . ? 
C10A C10B C19 108.0(2) . . ? 
C10B C10B C19 109.4(2) 2_577 . ? 
C09 C10 C10A 122.0(2) . . ? 
C01 C10A C10 124.0(2) . . ? 
C01 C10A C10B 119.1(2) . . ? 
C10 C10A C10B 116.8(2) . . ? 
C14 C11 C13 108.6(2) . . ? 
C14 C11 C12 107.8(2) . . ? 
C13 C11 C12 109.3(2) . . ? 
C14 C11 C02 112.1(2) . . ? 
C13 C11 C02 109.4(2) . . ? 
C12 C11 C02 109.6(2) . . ? 
C10B C19 Si01 125.93(14) . . ? 
C21 Si01 C22 107.79(12) . . ? 
C21 Si01 C20 110.6(2) . . ? 
C22 Si01 C20 106.93(14) . . ? 
C21 Si01 C19 114.23(12) . . ? 
C22 Si01 C19 103.55(10) . . ? 
C20 Si01 C19 113.07(12) . . ? 
 
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 
 C10A C01 C02 C03 3.2(3) . . . . ? 
 C10A C01 C02 C11 -179.6(2) . . . . ? 
 C01 C02 C03 C03A -3.4(3) . . . . ? 
 C11 C02 C03 C03A 179.4(2) . . . . ? 
 C02 C03 C03A C09 174.7(2) . . . 2_577 ? 
 C02 C03 C03A C10B -9.3(3) . . . . ? 
 C03 C03A C10B C10A 20.3(2) . . . . ? 
 C09 C03A C10B C10A -163.4(2) 2_577 . . . ? 
 C03 C03A C10B C10B 141.6(2) . . . 2_577 ? 
 C09 C03A C10B C10B -42.1(3) 2_577 . . 2_577 ? 
 C03 C03A C10B C19 -99.5(2) . . . . ? 
 C09 C03A C10B C19 76.8(2) 2_577 . . . ? 
 C03A C09 C10 C10A -9.0(3) 2_577 . . . ? 
 C02 C01 C10A C10 -173.8(2) . . . . ? 
 C02 C01 C10A C10B 9.5(3) . . . . ? 
 C09 C10 C10A C01 174.4(2) . . . . ? 
 C09 C10 C10A C10B -8.8(3) . . . . ? 
 C03A C10B C10A C01 -20.4(2) . . . . ? 
 C10B C10B C10A C01 -141.6(2) 2_577 . . . ? 
 C19 C10B C10A C01 99.7(2) . . . . ? 
 C03A C10B C10A C10 162.6(2) . . . . ? 
 C10B C10B C10A C10 41.4(3) 2_577 . . . ? 
 C19 C10B C10A C10 -77.3(2) . . . . ? 
 C01 C02 C11 C14 6.8(3) . . . . ? 
 C03 C02 C11 C14 -176.0(2) . . . . ? 
 C01 C02 C11 C13 -113.7(2) . . . . ? 
 C03 C02 C11 C13 63.5(3) . . . . ? 
 C01 C02 C11 C12 126.5(2) . . . . ? 
 C03 C02 C11 C12 -56.4(3) . . . . ? 
 C03A C10B C19 Si01 58.8(2) . . . . ? 
 C10A C10B C19 Si01 -64.2(2) . . . . ? 
 C10B C10B C19 Si01 177.3(2) 2_577 . . . ? 
 C10B C19 Si01 C21 61.0(2) . . . . ? 
 C10B C19 Si01 C22 178.0(2) . . . . ? 
 C10B C19 Si01 C20 -66.7(2) . . . . ? 
#============================================================================

data_9b 

#============================================================================
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
2,7-di-tert-butyl-10b-methyl-10c-trimethylsilylmethyl-trans-10b,
10c-dihydropyrene  
; 
_chemical_name_common             'dihydropyrene 9b' 
_chemical_formula_moiety          'C29 H40 Si1' 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C29 H40 Si1' 
_chemical_formula_weight          416.70 
_chemical_melting_point          '145-147'  
_chemical_compound_source         ? 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'    .0181    .0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'    .0000    .0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Si'  'Si'    .2541    .3302 
 '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 1 21/n 1 '  
 
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                    20.586(18) 
_cell_length_b                    13.153(6) 
_cell_length_c                    19.186(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  93.23(5) 
_cell_angle_gamma                 90.00 
_cell_volume                      5186.7(56) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used   25
_cell_measurement_theta_min       21 
_cell_measurement_theta_max       38 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             'deep brown' 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.03 
_exptl_crystal_density_meas        'not measured'   
_exptl_crystal_density_diffrn     1.067 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1824 
_exptl_absorpt_coefficient_mu     0.864 
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.6407 
_exptl_absorpt_correction_T_max   0.9990 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       296(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuKa  
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device Enraf_Nonius_CAD4  
_diffrn_measurement_method        \w/2\q 
_diffrn_standards_number          3
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   120 
_diffrn_standards_decay_%         -0.01 
_diffrn_reflns_number             6077 
_diffrn_reflns_av_R_equivalents   0.1637 
_diffrn_reflns_av_sigmaI/netI     0.3486 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        21 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          3.99 
_diffrn_reflns_theta_max          52.38 
_reflns_number_total              5876 
_reflns_number_observed           1491 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'CAD4 Enraf-Nonius software' 
_computing_cell_refinement        'CAD4 Enraf-Nonius software'  
_computing_data_reduction         'MolEN  Enraf-Nonius software'
_computing_structure_solution     
;SIR92 (Altomare, Burla, Camalli, Cascarano, Giacovazzo,
Guagliardi & Polidori, 1994) 
;
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Xtal_GX (Hall & Boulay, 1995)' 
_computing_publication_material   'SHELXL-93 (Sheldrick, 1993)' 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 3 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[s^2^(Fo^2^)+( 0.1311P)^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     riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5873 
_refine_ls_number_parameters      541 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.3566 
_refine_ls_R_factor_obs           0.0917 
_refine_ls_wR_factor_all          0.3669 
_refine_ls_wR_factor_obs          0.2042 
_refine_ls_goodness_of_fit_all    1.002 
_refine_ls_goodness_of_fit_obs    1.271 
_refine_ls_restrained_S_all       1.005 
_refine_ls_restrained_S_obs       1.271 
_refine_ls_shift/esd_max          0.000 
_refine_ls_shift/esd_mean         0.000 
_refine_diff_density_max     .341 
_refine_diff_density_min    -.336 
_refine_diff_density_rms     .071
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
C01 C 0.2246(7) 1.0328(14) 0.5123(8) 0.050(5) Uani 1 d . . 
H01 H 0.2255(7) 0.9910(14) 0.4732(8) 0.065 Uiso 1 calc R . 
C02 C 0.1903(8) 1.1231(14) 0.5062(8) 0.047(5) Uani 1 d . . 
C03 C 0.1882(7) 1.1866(13) 0.5653(8) 0.049(5) Uani 1 d . . 
H03 H 0.1643(7) 1.2466(13) 0.5613(8) 0.063 Uiso 1 calc R . 
C03A C 0.2195(7) 1.1643(12) 0.6280(9) 0.044(4) Uani 1 d . . 
C04 C 0.2219(7) 1.2305(13) 0.6872(9) 0.057(5) Uani 1 d . . 
H04 H 0.1973(7) 1.2898(13) 0.6857(9) 0.074 Uiso 1 calc R . 
C05 C 0.2604(8) 1.2079(12) 0.7471(8) 0.047(5) Uani 1 d . . 
H05 H 0.2582(8) 1.2503(12) 0.7857(8) 0.061 Uiso 1 calc R . 
C05A C 0.3015(7) 1.1256(12) 0.7517(9) 0.046(4) Uani 1 d . . 
C06 C 0.3394(8) 1.1001(13) 0.8107(8) 0.050(5) Uani 1 d . . 
H06 H 0.3372(8) 1.1414(13) 0.8499(8) 0.065 Uiso 1 calc R . 
C07 C 0.3807(8) 1.0166(15) 0.8153(9) 0.052(5) Uani 1 d . . 
C08 C 0.3785(7) 0.9485(14) 0.7599(9) 0.053(5) Uani 1 d . . 
H08 H 0.4034(7) 0.8897(14) 0.7642(9) 0.068 Uiso 1 calc R . 
C08A C 0.3398(7) 0.9640(12) 0.6965(9) 0.041(4) Uani 1 d . . 
C09 C 0.3375(8) 0.8964(13) 0.6428(8) 0.055(5) Uani 1 d . . 
H09 H 0.3605(8) 0.8357(13) 0.6475(8) 0.071 Uiso 1 calc R . 
C10 C 0.3008(7) 0.9169(12) 0.5800(8) 0.048(5) Uani 1 d . . 
H10 H 0.3046(7) 0.8745(12) 0.5417(8) 0.063 Uiso 1 calc R . 
C10A C 0.2586(7) 1.0002(12) 0.5750(8) 0.040(4) Uani 1 d . . 
C10B C 0.2456(7) 1.0593(10) 0.6412(7) 0.034(4) Uani 1 d . . 
C10C C 0.3101(7) 1.0666(11) 0.6841(8) 0.038(4) Uani 1 d . . 
C11 C 0.1569(9) 1.1571(14) 0.4369(8) 0.058(5) Uani 1 d . . 
C12 C 0.2007(9) 1.2320(16) 0.4037(9) 0.098(7) Uani 1 d . . 
H12A H 0.2421(9) 1.2008(16) 0.3973(9) 0.127 Uiso 1 calc R . 
H12B H 0.2066(9) 1.2904(16) 0.4334(9) 0.127 Uiso 1 calc R . 
H12C H 0.1814(9) 1.2526(16) 0.3593(9) 0.127 Uiso 1 calc R . 
C13 C 0.0913(8) 1.2032(16) 0.4478(9) 0.107(9) Uani 1 d . . 
H13A H 0.0643(8) 1.1539(16) 0.4690(9) 0.139 Uiso 1 calc R . 
H13B H 0.0713(8) 1.2237(16) 0.4036(9) 0.139 Uiso 1 calc R . 
H13C H 0.0966(8) 1.2614(16) 0.4778(9) 0.139 Uiso 1 calc R . 
C14 C 0.1453(10) 1.0675(14) 0.3859(8) 0.094(7) Uani 1 d . . 
H14A H 0.1173(10) 1.0185(14) 0.4061(8) 0.123 Uiso 1 calc R . 
H14B H 0.1862(10) 1.0362(14) 0.3772(8) 0.123 Uiso 1 calc R . 
H14C H 0.1252(10) 1.0921(14) 0.3428(8) 0.123 Uiso 1 calc R . 
C15 C 0.4245(8) 1.0014(15) 0.8805(9) 0.059(5) Uani 1 d . . 
C16 C 0.4743(8) 1.0874(14) 0.8847(10) 0.086(6) Uani 1 d . . 
H16A H 0.5026(8) 1.0791(14) 0.9258(10) 0.112 Uiso 1 calc R . 
H16B H 0.4522(8) 1.1515(14) 0.8868(10) 0.112 Uiso 1 calc R . 
H16C H 0.4996(8) 1.0857(14) 0.8441(10) 0.112 Uiso 1 calc R . 
C17 C 0.3855(8) 1.0030(16) 0.9452(9) 0.095(8) Uani 1 d . . 
H17A H 0.4142(8) 0.9933(16) 0.9859(9) 0.123 Uiso 1 calc R . 
H17B H 0.3538(8) 0.9494(16) 0.9424(9) 0.123 Uiso 1 calc R . 
H17C H 0.3638(8) 1.0673(16) 0.9484(9) 0.123 Uiso 1 calc R . 
C18 C 0.4610(8) 0.8988(14) 0.8801(8) 0.074(6) Uani 1 d . . 
H18A H 0.4881(8) 0.8922(14) 0.9222(8) 0.096 Uiso 1 calc R . 
H18B H 0.4875(8) 0.8962(14) 0.8405(8) 0.096 Uiso 1 calc R . 
H18C H 0.4300(8) 0.8441(14) 0.8772(8) 0.096 Uiso 1 calc R . 
C19 C 0.1962(7) 0.9947(11) 0.6829(7) 0.043(4) Uani 1 d . . 
H19A H 0.1945(7) 1.0271(11) 0.7281(7) 0.055 Uiso 1 calc R . 
H19B H 0.2168(7) 0.9292(11) 0.6913(7) 0.055 Uiso 1 calc R . 
C20 C 0.0562(8) 1.0800(15) 0.6518(11) 0.110(8) Uani 1 d . . 
H20A H 0.0695(8) 1.1269(15) 0.6170(11) 0.143 Uiso 1 calc R . 
H20B H 0.0590(8) 1.1124(15) 0.6967(11) 0.143 Uiso 1 calc R . 
H20C H 0.0121(8) 1.0591(15) 0.6407(11) 0.143 Uiso 1 calc R . 
C21 C 0.0994(9) 0.8957(17) 0.5699(9) 0.113(9) Uani 1 d . . 
H21A H 0.1139(9) 0.9368(17) 0.5325(9) 0.148 Uiso 1 calc R . 
H21B H 0.0542(9) 0.8794(17) 0.5611(9) 0.148 Uiso 1 calc R . 
H21C H 0.1244(9) 0.8341(17) 0.5730(9) 0.148 Uiso 1 calc R . 
C22 C 0.0812(7) 0.8822(14) 0.7211(8) 0.074(6) Uani 1 d . . 
H22A H 0.1078(7) 0.8222(14) 0.7240(8) 0.096 Uiso 1 calc R . 
H22B H 0.0369(7) 0.8634(14) 0.7093(8) 0.096 Uiso 1 calc R . 
H22C H 0.0838(7) 0.9167(14) 0.7653(8) 0.096 Uiso 1 calc R . 
C23 C 0.3615(7) 1.1305(11) 0.6462(8) 0.054(5) Uani 1 d . . 
H23A H 0.3447(7) 1.1975(11) 0.6369(8) 0.070 Uiso 1 calc R . 
H23B H 0.3706(7) 1.0980(11) 0.6030(8) 0.070 Uiso 1 calc R . 
H23C H 0.4008(7) 1.1350(11) 0.6754(8) 0.070 Uiso 1 calc R . 
C31 C 0.3104(7) 0.4806(13) 0.4291(9) 0.050(5) Uani 1 d . . 
H31 H 0.3324(7) 0.4190(13) 0.4335(9) 0.065 Uiso 1 calc R . 
C32 C 0.3083(7) 0.5444(14) 0.4877(9) 0.052(5) Uani 1 d . . 
C33 C 0.2705(8) 0.6316(14) 0.4839(8) 0.055(5) Uani 1 d . . 
H33 H 0.2677(8) 0.6711(14) 0.5238(8) 0.071 Uiso 1 calc R . 
C33A C 0.2356(8) 0.6634(13) 0.4211(8) 0.051(5) Uani 1 d . . 
C34 C 0.1951(9) 0.7465(14) 0.4167(9) 0.062(5) Uani 1 d . . 
H34 H 0.1937(9) 0.7907(14) 0.4544(9) 0.081 Uiso 1 calc R . 
C35 C 0.1558(7) 0.7654(14) 0.3555(9) 0.056(5) Uani 1 d . . 
H35 H 0.1318(7) 0.8253(14) 0.3522(9) 0.073 Uiso 1 calc R . 
C35A C 0.1518(8) 0.6985(13) 0.3009(9) 0.049(5) Uani 1 d . . 
C36 C 0.1124(8) 0.7137(13) 0.2392(9) 0.056(5) Uani 1 d . . 
H36 H 0.0855(8) 0.7705(13) 0.2363(9) 0.073 Uiso 1 calc R . 
C37 C 0.1120(7) 0.6487(14) 0.1832(9) 0.051(5) Uani 1 d . . 
C38 C 0.1566(8) 0.5661(13) 0.1861(9) 0.055(5) Uani 1 d . . 
H38 H 0.1583(8) 0.5255(13) 0.1466(9) 0.071 Uiso 1 calc R . 
C38A C 0.1974(8) 0.5414(13) 0.2425(8) 0.046(5) Uani 1 d . . 
C39 C 0.2427(8) 0.4628(12) 0.2475(9) 0.050(5) Uani 1 d . . 
H39 H 0.2487(8) 0.4240(12) 0.2079(9) 0.065 Uiso 1 calc R . 
C40 C 0.2787(7) 0.4393(12) 0.3069(9) 0.050(5) Uani 1 d . . 
H40 H 0.3022(7) 0.3789(12) 0.3100(9) 0.065 Uiso 1 calc R . 
C40A C 0.2800(7) 0.5072(13) 0.3637(9) 0.045(4) Uani 1 d . . 
C40B C 0.2508(7) 0.6099(12) 0.3547(8) 0.039(4) Uani 1 d . . 
C40C C 0.1853(7) 0.5990(12) 0.3107(8) 0.036(4) Uani 1 d . . 
C41 C 0.3430(8) 0.5109(14) 0.5575(8) 0.055(5) Uani 1 d . . 
C42 C 0.3473(10) 0.5970(17) 0.6114(10) 0.107(8) Uani 1 d . . 
H42A H 0.3043(10) 0.6181(17) 0.6217(10) 0.139 Uiso 1 calc R . 
H42B H 0.3704(10) 0.6534(17) 0.5929(10) 0.139 Uiso 1 calc R . 
H42C H 0.3701(10) 0.5732(17) 0.6533(10) 0.139 Uiso 1 calc R . 
C43 C 0.4122(9) 0.4826(21) 0.5445(10) 0.152(13) Uani 1 d . . 
H43A H 0.4338(9) 0.5400(21) 0.5252(10) 0.198 Uiso 1 calc R . 
H43B H 0.4124(9) 0.4269(21) 0.5122(10) 0.198 Uiso 1 calc R . 
H43C H 0.4344(9) 0.4631(21) 0.5877(10) 0.198 Uiso 1 calc R . 
C44 C 0.3048(10) 0.4254(15) 0.5878(10) 0.117(9) Uani 1 d . . 
H44A H 0.2613(10) 0.4481(15) 0.5948(10) 0.152 Uiso 1 calc R . 
H44B H 0.3254(10) 0.4050(15) 0.6317(10) 0.152 Uiso 1 calc R . 
H44C H 0.3033(10) 0.3688(15) 0.5562(10) 0.152 Uiso 1 calc R . 
C45 C 0.0655(9) 0.6629(16) 0.1176(10) 0.067(6) Uani 1 d . . 
C46 C 0.0245(10) 0.7548(17) 0.1228(10) 0.115(9) Uani 1 d . . 
H46A H -0.0001(10) 0.7502(17) 0.1637(10) 0.150 Uiso 1 calc R . 
H46B H -0.0047(10) 0.7596(17) 0.0821(10) 0.150 Uiso 1 calc R . 
H46C H 0.0517(10) 0.8141(17) 0.1259(10) 0.150 Uiso 1 calc R . 
C47 C 0.1036(9) 0.6697(20) 0.0546(9) 0.126(10) Uani 1 d . . 
H47A H 0.1301(9) 0.6101(20) 0.0514(9) 0.164 Uiso 1 calc R . 
H47B H 0.1308(9) 0.7289(20) 0.0577(9) 0.164 Uiso 1 calc R . 
H47C H 0.0744(9) 0.6745(20) 0.0139(9) 0.164 Uiso 1 calc R . 
C48 C 0.0207(9) 0.5700(16) 0.1136(11) 0.107(8) Uani 1 d . . 
H48A H -0.0035(9) 0.5668(16) 0.1548(11) 0.139 Uiso 1 calc R . 
H48B H 0.0464(9) 0.5094(16) 0.1102(11) 0.139 Uiso 1 calc R . 
H48C H -0.0088(9) 0.5755(16) 0.0732(11) 0.139 Uiso 1 calc R . 
C49 C 0.2999(7) 0.6756(11) 0.3131(7) 0.045(4) Uani 1 d . . 
H49A H 0.2794(7) 0.7414(11) 0.3056(7) 0.058 Uiso 1 calc R . 
H49B H 0.3014(7) 0.6442(11) 0.2675(7) 0.058 Uiso 1 calc R . 
C50 C 0.4182(8) 0.7894(13) 0.2745(8) 0.071(6) Uani 1 d . . 
H50A H 0.3940(8) 0.8518(13) 0.2734(8) 0.092 Uiso 1 calc R . 
H50B H 0.4136(8) 0.7572(13) 0.2296(8) 0.092 Uiso 1 calc R . 
H50C H 0.4633(8) 0.8036(13) 0.2858(8) 0.092 Uiso 1 calc R . 
C51 C 0.3974(9) 0.7723(18) 0.4270(9) 0.128(10) Uani 1 d . . 
H51A H 0.3712(9) 0.8328(18) 0.4251(9) 0.166 Uiso 1 calc R . 
H51B H 0.4423(9) 0.7904(18) 0.4351(9) 0.166 Uiso 1 calc R . 
H51C H 0.3842(9) 0.7295(18) 0.4642(9) 0.166 Uiso 1 calc R . 
C52 C 0.4354(8) 0.5837(15) 0.3415(11) 0.117(9) Uani 1 d . . 
H52A H 0.4282(8) 0.5505(15) 0.2972(11) 0.152 Uiso 1 calc R . 
H52B H 0.4226(8) 0.5392(15) 0.3779(11) 0.152 Uiso 1 calc R . 
H52C H 0.4807(8) 0.6001(15) 0.3489(11) 0.152 Uiso 1 calc R . 
C53 C 0.1387(7) 0.5299(12) 0.3493(8) 0.054(5) Uani 1 d . . 
H53A H 0.1584(7) 0.4643(12) 0.3568(8) 0.070 Uiso 1 calc R . 
H53B H 0.0986(7) 0.5224(12) 0.3216(8) 0.070 Uiso 1 calc R . 
H53C H 0.1300(7) 0.5598(12) 0.3934(8) 0.070 Uiso 1 calc R . 
Si01 Si 0.1103(2) 0.9669(4) 0.6535(3) 0.060(2) Uani 1 d . . 
Si31 Si 0.3862(2) 0.7026(4) 0.3424(3) 0.060(2) Uani 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 
C01 0.055(11) 0.068(13) 0.029(10) -0.005(10) 0.003(9) -0.009(11) 
C02 0.055(12) 0.055(12) 0.031(10) 0.006(10) -0.001(9) 0.006(10) 
C03 0.048(11) 0.056(13) 0.041(11) 0.009(10) -0.002(9) -0.008(9) 
C03A 0.050(11) 0.039(11) 0.044(11) -0.007(10) 0.001(9) 0.005(9) 
C04 0.050(12) 0.057(12) 0.064(13) 0.009(11) 0.004(10) 0.022(10) 
C05 0.062(12) 0.045(12) 0.034(10) -0.010(9) -0.002(9) 0.010(11) 
C05A 0.039(10) 0.037(11) 0.062(13) -0.004(10) 0.000(10) 0.007(10) 
C06 0.044(11) 0.058(14) 0.048(12) -0.006(10) -0.004(9) -0.007(11) 
C07 0.043(11) 0.076(15) 0.038(11) 0.003(11) 0.005(9) 0.006(11) 
C08 0.037(10) 0.062(13) 0.058(12) 0.008(11) -0.001(9) 0.010(9) 
C08A 0.033(10) 0.040(12) 0.050(11) -0.016(9) 0.008(8) 0.000(9) 
C09 0.071(13) 0.052(12) 0.041(11) -0.002(10) 0.005(10) 0.028(11) 
C10 0.051(11) 0.043(12) 0.051(12) -0.009(9) 0.005(9) 0.009(10) 
C10A 0.036(10) 0.051(12) 0.031(10) -0.001(9) -0.004(8) 0.008(9) 
C10B 0.044(10) 0.018(9) 0.040(10) 0.003(8) -0.011(8) 0.007(8) 
C10C 0.041(10) 0.030(10) 0.043(10) -0.007(9) 0.006(8) 0.003(9) 
C11 0.073(13) 0.066(14) 0.034(11) 0.005(10) -0.004(10) 0.008(12) 
C12 0.113(17) 0.123(19) 0.054(12) 0.041(14) -0.030(12) -0.032(16) 
C13 0.082(15) 0.188(25) 0.049(12) -0.004(14) -0.018(11) 0.071(16) 
C14 0.148(20) 0.102(18) 0.030(11) 0.005(12) -0.021(12) 0.022(16) 
C15 0.036(10) 0.082(15) 0.056(12) 0.008(11) -0.026(9) 0.010(11) 
C16 0.071(14) 0.084(15) 0.098(16) -0.008(13) -0.031(12) -0.013(13) 
C17 0.087(15) 0.151(22) 0.047(12) 0.030(14) 0.006(11) 0.033(15) 
C18 0.072(13) 0.090(16) 0.057(12) 0.017(11) -0.016(10) 0.013(13) 
C19 0.052(10) 0.047(11) 0.029(9) -0.001(9) 0.001(8) 0.007(9) 
C20 0.049(12) 0.124(20) 0.156(22) 0.049(18) 0.001(13) 0.020(14) 
C21 0.118(19) 0.153(22) 0.070(14) -0.026(15) 0.007(13) -0.065(17) 
C22 0.051(12) 0.090(15) 0.080(13) 0.000(13) 0.011(10) 0.000(11) 
C23 0.069(12) 0.043(11) 0.049(10) 0.013(9) 0.002(9) -0.011(10) 
C31 0.047(11) 0.052(12) 0.054(12) -0.006(10) 0.015(9) 0.014(9) 
C32 0.034(10) 0.061(13) 0.061(13) 0.001(11) 0.013(9) 0.004(10) 
C33 0.062(12) 0.064(13) 0.037(11) -0.011(10) -0.003(10) -0.005(11) 
C33A 0.070(13) 0.044(12) 0.038(11) -0.005(10) 0.003(10) -0.001(11) 
C34 0.082(14) 0.058(14) 0.045(12) -0.008(10) 0.003(11) 0.012(12) 
C35 0.044(11) 0.059(13) 0.065(13) 0.004(12) 0.002(10) 0.017(10) 
C35A 0.051(11) 0.048(13) 0.045(11) -0.003(10) -0.015(9) 0.004(10) 
C36 0.050(12) 0.046(12) 0.072(13) 0.004(11) 0.007(11) 0.001(10) 
C37 0.032(10) 0.054(13) 0.068(14) -0.001(11) 0.010(10) 0.002(10) 
C38 0.062(12) 0.050(13) 0.055(13) -0.011(10) 0.022(10) -0.022(11) 
C38A 0.040(10) 0.056(13) 0.041(11) -0.002(10) -0.006(9) -0.013(10) 
C39 0.064(12) 0.038(12) 0.048(11) -0.003(9) -0.002(10) 0.019(10) 
C40 0.054(12) 0.041(11) 0.056(12) 0.000(10) 0.009(10) 0.014(10) 
C40A 0.038(10) 0.044(12) 0.050(12) -0.009(10) -0.003(9) 0.004(9) 
C40B 0.040(10) 0.036(11) 0.041(10) 0.000(9) 0.013(8) -0.003(9) 
C40C 0.027(9) 0.038(11) 0.040(10) -0.004(9) -0.008(8) 0.000(9) 
C41 0.067(13) 0.054(13) 0.042(11) 0.010(10) -0.019(10) 0.004(11) 
C42 0.129(19) 0.128(22) 0.061(14) -0.006(15) -0.018(14) -0.011(17) 
C43 0.080(16) 0.315(39) 0.060(14) 0.013(19) -0.013(12) 0.082(21) 
C44 0.149(21) 0.108(18) 0.086(16) 0.071(15) -0.055(15) -0.038(18) 
C45 0.041(11) 0.077(15) 0.078(15) -0.006(12) -0.033(11) 0.006(12) 
C46 0.114(19) 0.137(22) 0.088(16) -0.019(15) -0.058(14) 0.046(18) 
C47 0.082(16) 0.245(33) 0.050(13) 0.027(18) -0.015(13) 0.021(18) 
C48 0.063(14) 0.139(22) 0.115(19) 0.019(16) -0.036(13) -0.013(15) 
C49 0.063(11) 0.043(10) 0.027(9) 0.011(8) 0.004(8) -0.002(9) 
C50 0.087(14) 0.068(13) 0.056(11) 0.009(11) -0.003(10) -0.028(12) 
C51 0.128(20) 0.206(27) 0.050(13) -0.042(16) 0.005(13) -0.112(19) 
C52 0.065(14) 0.128(20) 0.162(22) 0.078(18) 0.047(14) 0.059(14) 
C53 0.034(10) 0.061(12) 0.066(12) 0.004(11) 0.003(8) -0.014(10) 
Si01 0.045(3) 0.074(4) 0.060(3) 0.004(3) 0.001(3) -0.007(3) 
Si31 0.052(3) 0.081(4) 0.046(3) 0.009(3) 0.001(2) -0.015(3) 
 
_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 
C01 C02 1.38(2) . ? 
C01 C10A 1.42(2) . ? 
C02 C03 1.41(2) . ? 
C02 C11 1.53(2) . ? 
C03 C03A 1.36(2) . ? 
C03A C04 1.43(2) . ? 
C03A C10B 1.50(2) . ? 
C04 C05 1.39(2) . ? 
C05 C05A 1.37(2) . ? 
C05A C06 1.38(2) . ? 
C05A C10C 1.53(2) . ? 
C06 C07 1.39(2) . ? 
C07 C08 1.39(2) . ? 
C07 C15 1.51(2) . ? 
C08 C08A 1.43(2) . ? 
C08A C09 1.36(2) . ? 
C08A C10C 1.50(2) . ? 
C09 C10 1.41(2) . ? 
C10 C10A 1.40(2) . ? 
C10A C10B 1.53(2) . ? 
C10B C10C 1.52(2) . ? 
C10B C19 1.58(2) . ? 
C10C C23 1.56(2) . ? 
C11 C12 1.50(2) . ? 
C11 C13 1.51(2) . ? 
C11 C14 1.54(2) . ? 
C15 C17 1.52(2) . ? 
C15 C16 1.53(2) . ? 
C15 C18 1.55(2) . ? 
C19 Si01 1.862(14) . ? 
C20 Si01 1.86(2) . ? 
C21 Si01 1.86(2) . ? 
C22 Si01 1.83(2) . ? 
C31 C32 1.40(2) . ? 
C31 C40A 1.42(2) . ? 
C32 C33 1.39(2) . ? 
C32 C41 1.55(2) . ? 
C33 C33A 1.43(2) . ? 
C33A C34 1.37(2) . ? 
C33A C40B 1.50(2) . ? 
C34 C35 1.41(2) . ? 
C35 C35A 1.37(2) . ? 
C35A C36 1.41(2) . ? 
C35A C40C 1.49(2) . ? 
C36 C37 1.37(2) . ? 
C37 C38 1.42(2) . ? 
C37 C45 1.55(2) . ? 
C38 C38A 1.37(2) . ? 
C38A C39 1.39(2) . ? 
C38A C40C 1.55(2) . ? 
C39 C40 1.36(2) . ? 
C40 C40A 1.41(2) . ? 
C40A C40B 1.48(2) . ? 
C40B C40C 1.56(2) . ? 
C40B C49 1.58(2) . ? 
C40C C53 1.54(2) . ? 
C41 C43 1.51(2) . ? 
C41 C44 1.51(2) . ? 
C41 C42 1.53(2) . ? 
C45 C47 1.48(2) . ? 
C45 C46 1.48(2) . ? 
C45 C48 1.53(2) . ? 
C49 Si31 1.866(15) . ? 
C50 Si31 1.88(2) . ? 
C51 Si31 1.87(2) . ? 
C52 Si31 1.86(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 
C02 C01 C10A 123.6(15) . . ? 
C01 C02 C03 118.7(15) . . ? 
C01 C02 C11 121.8(16) . . ? 
C03 C02 C11 119.5(16) . . ? 
C03A C03 C02 123.2(16) . . ? 
C03 C03A C04 124.3(16) . . ? 
C03 C03A C10B 119.6(15) . . ? 
C04 C03A C10B 115.5(15) . . ? 
C05 C04 C03A 121.3(16) . . ? 
C05A C05 C04 122.7(16) . . ? 
C05 C05A C06 124.2(16) . . ? 
C05 C05A C10C 116.5(15) . . ? 
C06 C05A C10C 119.0(15) . . ? 
C05A C06 C07 124.1(16) . . ? 
C06 C07 C08 117.8(15) . . ? 
C06 C07 C15 119.4(17) . . ? 
C08 C07 C15 122.8(18) . . ? 
C07 C08 C08A 123.5(16) . . ? 
C09 C08A C08 123.0(16) . . ? 
C09 C08A C10C 118.2(15) . . ? 
C08 C08A C10C 117.9(15) . . ? 
C08A C09 C10 121.1(16) . . ? 
C10A C10 C09 120.7(15) . . ? 
C10 C10A C01 124.7(16) . . ? 
C10 C10A C10B 118.6(14) . . ? 
C01 C10A C10B 116.7(14) . . ? 
C03A C10B C10C 109.0(12) . . ? 
C03A C10B C10A 114.0(13) . . ? 
C10C C10B C10A 107.1(12) . . ? 
C03A C10B C19 110.3(12) . . ? 
C10C C10B C19 109.1(11) . . ? 
C10A C10B C19 107.2(11) . . ? 
C08A C10C C10B 111.4(13) . . ? 
C08A C10C C05A 112.8(13) . . ? 
C10B C10C C05A 110.6(12) . . ? 
C08A C10C C23 106.1(12) . . ? 
C10B C10C C23 112.1(13) . . ? 
C05A C10C C23 103.6(12) . . ? 
C12 C11 C13 111.1(16) . . ? 
C12 C11 C02 108.1(14) . . ? 
C13 C11 C02 111.0(14) . . ? 
C12 C11 C14 108.0(14) . . ? 
C13 C11 C14 106.8(16) . . ? 
C02 C11 C14 111.9(15) . . ? 
C07 C15 C17 110.9(14) . . ? 
C07 C15 C16 108.3(15) . . ? 
C17 C15 C16 109.4(17) . . ? 
C07 C15 C18 112.2(16) . . ? 
C17 C15 C18 107.2(15) . . ? 
C16 C15 C18 108.8(14) . . ? 
C10B C19 Si01 125.5(10) . . ? 
C32 C31 C40A 122.0(16) . . ? 
C33 C32 C31 119.6(16) . . ? 
C33 C32 C41 120.8(16) . . ? 
C31 C32 C41 119.3(16) . . ? 
C32 C33 C33A 122.7(16) . . ? 
C34 C33A C33 123.9(16) . . ? 
C34 C33A C40B 118.3(15) . . ? 
C33 C33A C40B 117.3(15) . . ? 
C33A C34 C35 120.6(17) . . ? 
C35A C35 C34 122.1(17) . . ? 
C35 C35A C36 124.0(17) . . ? 
C35 C35A C40C 117.5(15) . . ? 
C36 C35A C40C 118.1(16) . . ? 
C37 C36 C35A 123.1(17) . . ? 
C36 C37 C38 118.0(16) . . ? 
C36 C37 C45 122.5(17) . . ? 
C38 C37 C45 119.5(17) . . ? 
C38A C38 C37 125.3(16) . . ? 
C38 C38A C39 127.5(16) . . ? 
C38 C38A C40C 115.6(15) . . ? 
C39 C38A C40C 116.4(15) . . ? 
C40 C39 C38A 124.0(16) . . ? 
C39 C40 C40A 119.3(16) . . ? 
C40 C40A C31 121.2(16) . . ? 
C40 C40A C40B 119.8(15) . . ? 
C31 C40A C40B 118.9(15) . . ? 
C40A C40B C33A 115.5(14) . . ? 
C40A C40B C40C 108.2(13) . . ? 
C33A C40B C40C 106.7(12) . . ? 
C40A C40B C49 106.8(12) . . ? 
C33A C40B C49 109.9(12) . . ? 
C40C C40B C49 109.7(12) . . ? 
C35A C40C C53 106.5(12) . . ? 
C35A C40C C38A 114.8(14) . . ? 
C53 C40C C38A 104.6(12) . . ? 
C35A C40C C40B 111.7(13) . . ? 
C53 C40C C40B 109.7(12) . . ? 
C38A C40C C40B 109.2(12) . . ? 
C43 C41 C44 113.5(17) . . ? 
C43 C41 C42 105.9(16) . . ? 
C44 C41 C42 107.6(16) . . ? 
C43 C41 C32 108.8(14) . . ? 
C44 C41 C32 108.8(14) . . ? 
C42 C41 C32 112.4(15) . . ? 
C47 C45 C46 109.6(19) . . ? 
C47 C45 C48 110.6(19) . . ? 
C46 C45 C48 108.0(16) . . ? 
C47 C45 C37 109.9(15) . . ? 
C46 C45 C37 111.9(17) . . ? 
C48 C45 C37 106.7(16) . . ? 
C40B C49 Si31 125.3(10) . . ? 
C22 Si01 C20 106.3(8) . . ? 
C22 Si01 C21 106.0(9) . . ? 
C20 Si01 C21 110.2(10) . . ? 
C22 Si01 C19 104.3(7) . . ? 
C20 Si01 C19 114.0(8) . . ? 
C21 Si01 C19 115.2(8) . . ? 
C52 Si31 C51 112.4(10) . . ? 
C52 Si31 C49 110.2(8) . . ? 
C51 Si31 C49 115.1(8) . . ? 
C52 Si31 C50 107.0(8) . . ? 
C51 Si31 C50 105.9(8) . . ? 
C49 Si31 C50 105.7(7) . . ? 
 
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 
 C10A C01 C02 C03 -0.5(24) . . . . ? 
 C10A C01 C02 C11 177.3(15) . . . . ? 
 C01 C02 C03 C03A 1.3(24) . . . . ? 
 C11 C02 C03 C03A -176.5(15) . . . . ? 
 C02 C03 C03A C04 175.5(15) . . . . ? 
 C02 C03 C03A C10B -13.6(24) . . . . ? 
 C03 C03A C04 C05 -173.0(16) . . . . ? 
 C10B C03A C04 C05 15.7(23) . . . . ? 
 C03A C04 C05 C05A 4.6(26) . . . . ? 
 C04 C05 C05A C06 -178.8(16) . . . . ? 
 C04 C05 C05A C10C 7.8(23) . . . . ? 
 C05 C05A C06 C07 179.7(16) . . . . ? 
 C10C C05A C06 C07 -7.1(25) . . . . ? 
 C05A C06 C07 C08 -7.3(25) . . . . ? 
 C05A C06 C07 C15 174.5(15) . . . . ? 
 C06 C07 C08 C08A 5.0(25) . . . . ? 
 C15 C07 C08 C08A -176.8(15) . . . . ? 
 C07 C08 C08A C09 -179.4(16) . . . . ? 
 C07 C08 C08A C10C 11.5(24) . . . . ? 
 C08 C08A C09 C10 -177.3(15) . . . . ? 
 C10C C08A C09 C10 -8.3(24) . . . . ? 
 C08A C09 C10 C10A -9.0(25) . . . . ? 
 C09 C10 C10A C01 173.5(15) . . . . ? 
 C09 C10 C10A C10B -8.8(23) . . . . ? 
 C02 C01 C10A C10 -170.8(15) . . . . ? 
 C02 C01 C10A C10B 11.5(23) . . . . ? 
 C03 C03A C10B C10C 142.8(14) . . . . ? 
 C04 C03A C10B C10C -45.5(18) . . . . ? 
 C03 C03A C10B C10A 23.2(21) . . . . ? 
 C04 C03A C10B C10A -165.1(13) . . . . ? 
 C03 C03A C10B C19 -97.5(16) . . . . ? 
 C04 C03A C10B C19 74.3(16) . . . . ? 
 C10 C10A C10B C03A 160.3(13) . . . . ? 
 C01 C10A C10B C03A -21.8(19) . . . . ? 
 C10 C10A C10B C10C 39.6(18) . . . . ? 
 C01 C10A C10B C10C -142.4(13) . . . . ? 
 C10 C10A C10B C19 -77.4(16) . . . . ? 
 C01 C10A C10B C19 100.6(15) . . . . ? 
 C09 C08A C10C C10B 41.4(19) . . . . ? 
 C08 C08A C10C C10B -148.9(14) . . . . ? 
 C09 C08A C10C C05A 166.5(14) . . . . ? 
 C08 C08A C10C C05A -23.9(19) . . . . ? 
 C09 C08A C10C C23 -80.7(17) . . . . ? 
 C08 C08A C10C C23 88.9(16) . . . . ? 
 C03A C10B C10C C08A -177.8(13) . . . . ? 
 C10A C10B C10C C08A -54.0(16) . . . . ? 
 C19 C10B C10C C08A 61.8(15) . . . . ? 
 C03A C10B C10C C05A 55.9(16) . . . . ? 
 C10A C10B C10C C05A 179.7(12) . . . . ? 
 C19 C10B C10C C05A -64.5(15) . . . . ? 
 C03A C10B C10C C23 -59.1(16) . . . . ? 
 C10A C10B C10C C23 64.6(15) . . . . ? 
 C19 C10B C10C C23 -179.6(11) . . . . ? 
 C05 C05A C10C C08A -164.1(14) . . . . ? 
 C06 C05A C10C C08A 22.1(20) . . . . ? 
 C05 C05A C10C C10B -38.6(19) . . . . ? 
 C06 C05A C10C C10B 147.7(14) . . . . ? 
 C05 C05A C10C C23 81.6(16) . . . . ? 
 C06 C05A C10C C23 -92.1(17) . . . . ? 
 C01 C02 C11 C12 -98.5(19) . . . . ? 
 C03 C02 C11 C12 79.2(19) . . . . ? 
 C01 C02 C11 C13 139.4(18) . . . . ? 
 C03 C02 C11 C13 -42.8(22) . . . . ? 
 C01 C02 C11 C14 20.2(23) . . . . ? 
 C03 C02 C11 C14 -162.0(15) . . . . ? 
 C06 C07 C15 C17 53.5(23) . . . . ? 
 C08 C07 C15 C17 -124.6(19) . . . . ? 
 C06 C07 C15 C16 -66.6(20) . . . . ? 
 C08 C07 C15 C16 115.3(19) . . . . ? 
 C06 C07 C15 C18 173.4(15) . . . . ? 
 C08 C07 C15 C18 -4.7(24) . . . . ? 
 C03A C10B C19 Si01 58.6(16) . . . . ? 
 C10C C10B C19 Si01 178.3(11) . . . . ? 
 C10A C10B C19 Si01 -66.0(15) . . . . ? 
 C40A C31 C32 C33 6.2(24) . . . . ? 
 C40A C31 C32 C41 -179.5(14) . . . . ? 
 C31 C32 C33 C33A -3.5(24) . . . . ? 
 C41 C32 C33 C33A -177.6(16) . . . . ? 
 C32 C33 C33A C34 176.5(17) . . . . ? 
 C32 C33 C33A C40B -11.2(24) . . . . ? 
 C33 C33A C34 C35 -171.5(16) . . . . ? 
 C40B C33A C34 C35 16.2(25) . . . . ? 
 C33A C34 C35 C35A 5.7(27) . . . . ? 
 C34 C35 C35A C36 179.1(16) . . . . ? 
 C34 C35 C35A C40C 6.2(25) . . . . ? 
 C35 C35A C36 C37 176.0(16) . . . . ? 
 C40C C35A C36 C37 -11.1(25) . . . . ? 
 C35A C36 C37 C38 -4.3(25) . . . . ? 
 C35A C36 C37 C45 176.2(16) . . . . ? 
 C36 C37 C38 C38A 4.7(25) . . . . ? 
 C45 C37 C38 C38A -175.8(16) . . . . ? 
 C37 C38 C38A C39 -178.6(16) . . . . ? 
 C37 C38 C38A C40C 9.7(23) . . . . ? 
 C38 C38A C39 C40 -175.8(17) . . . . ? 
 C40C C38A C39 C40 -4.2(24) . . . . ? 
 C38A C39 C40 C40A -11.9(26) . . . . ? 
 C39 C40 C40A C31 172.4(16) . . . . ? 
 C39 C40 C40A C40B -9.3(23) . . . . ? 
 C32 C31 C40A C40 -175.5(14) . . . . ? 
 C32 C31 C40A C40B 6.3(23) . . . . ? 
 C40 C40A C40B C33A 161.5(14) . . . . ? 
 C31 C40A C40B C33A -20.2(21) . . . . ? 
 C40 C40A C40B C40C 42.1(18) . . . . ? 
 C31 C40A C40B C40C -139.6(14) . . . . ? 
 C40 C40A C40B C49 -75.9(16) . . . . ? 
 C31 C40A C40B C49 102.4(16) . . . . ? 
 C34 C33A C40B C40A -164.8(15) . . . . ? 
 C33 C33A C40B C40A 22.4(21) . . . . ? 
 C34 C33A C40B C40C -44.6(20) . . . . ? 
 C33 C33A C40B C40C 142.6(14) . . . . ? 
 C34 C33A C40B C49 74.3(18) . . . . ? 
 C33 C33A C40B C49 -98.5(17) . . . . ? 
 C35 C35A C40C C53 82.8(17) . . . . ? 
 C36 C35A C40C C53 -90.6(17) . . . . ? 
 C35 C35A C40C C38A -162.0(14) . . . . ? 
 C36 C35A C40C C38A 24.6(21) . . . . ? 
 C35 C35A C40C C40B -37.0(20) . . . . ? 
 C36 C35A C40C C40B 149.6(14) . . . . ? 
 C38 C38A C40C C35A -23.7(20) . . . . ? 
 C39 C38A C40C C35A 163.7(14) . . . . ? 
 C38 C38A C40C C53 92.6(16) . . . . ? 
 C39 C38A C40C C53 -80.0(16) . . . . ? 
 C38 C38A C40C C40B -150.0(13) . . . . ? 
 C39 C38A C40C C40B 37.4(19) . . . . ? 
 C40A C40B C40C C35A 178.4(13) . . . . ? 
 C33A C40B C40C C35A 53.6(17) . . . . ? 
 C49 C40B C40C C35A -65.4(16) . . . . ? 
 C40A C40B C40C C53 60.6(16) . . . . ? 
 C33A C40B C40C C53 -64.2(16) . . . . ? 
 C49 C40B C40C C53 176.8(12) . . . . ? 
 C40A C40B C40C C38A -53.5(16) . . . . ? 
 C33A C40B C40C C38A -178.3(13) . . . . ? 
 C49 C40B C40C C38A 62.7(16) . . . . ? 
 C33 C32 C41 C43 -133.9(18) . . . . ? 
 C31 C32 C41 C43 51.9(22) . . . . ? 
 C33 C32 C41 C44 102.0(19) . . . . ? 
 C31 C32 C41 C44 -72.1(20) . . . . ? 
 C33 C32 C41 C42 -17.0(22) . . . . ? 
 C31 C32 C41 C42 168.9(15) . . . . ? 
 C36 C37 C45 C47 123.6(20) . . . . ? 
 C38 C37 C45 C47 -55.9(24) . . . . ? 
 C36 C37 C45 C46 1.6(26) . . . . ? 
 C38 C37 C45 C46 -177.9(17) . . . . ? 
 C36 C37 C45 C48 -116.4(19) . . . . ? 
 C38 C37 C45 C48 64.1(21) . . . . ? 
 C40A C40B C49 Si31 -59.1(16) . . . . ? 
 C33A C40B C49 Si31 66.9(17) . . . . ? 
 C40C C40B C49 Si31 -176.1(11) . . . . ? 
 C10B C19 Si01 C22 176.1(12) . . . . ? 
 C10B C19 Si01 C20 -68.4(14) . . . . ? 
 C10B C19 Si01 C21 60.4(15) . . . . ? 
 C40B C49 Si01 C52 67.8(14) . . . . ? 
 C40B C49 Si01 C51 -60.5(16) . . . . ? 
 C40B C49 Si01 C50 -177.0(12) . . . . ?