#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/19/4101981.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4101981
loop_
_publ_author_name
'Joon Soo Han'
'Takahiro Sasamori'
'Yoshiyuki Mizuhata'
'Norihiro Tokitoh'
_publ_contact_author_address
;
    Institute for Chemical Research, Kyoto University, Gokasho, Uji, 
    Kyoto 611-0011, Japan. 
;
_publ_contact_author_email       ' tokitoh@boc.kuicr.kyoto-u.ac.jp'
_publ_contact_author_fax         ' +81-774-38-3209 '
_publ_contact_author_name        'Norihiro Tokitoh'
_publ_contact_author_phone       ' +81-774-38-3200 '
_publ_section_title
;
 Reactivity of an Aryl-Substituted Silicon-Silicon Triple Bond: Reactions
 of a 1,2-Diaryldisilyne with Alkenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2546
_journal_page_last               2547
_journal_paper_doi               10.1021/ja9108566
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C66 H146 Si16, 2(C4 H8 O)'
_chemical_formula_sum            'C74 H162 O2 Si16'
_chemical_formula_weight         1533.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'November 10 2009'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.7085(8)
_cell_angle_beta                 106.8699(6)
_cell_angle_gamma                104.5950(6)
_cell_formula_units_Z            1
_cell_length_a                   12.22910(10)
_cell_length_b                   13.0394(2)
_cell_length_c                   16.4212(3)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.56
_cell_volume                     2390.68(6)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20573
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.9649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8698
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0549P)²+1.0197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                8028
_reflns_number_total             8698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9108566_si_002.cif
_cod_data_source_block           ethylne_adduct
_cod_original_sg_symbol_Hall     '    -P 1'
_cod_database_code               4101981
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.88496(3) 0.40665(3) 0.86523(2) 0.02131(10) Uani 1 1 d . . .
C1 C 0.98343(15) 0.45925(15) 0.80271(11) 0.0382(4) Uani 1 1 d . . .
H1 H 0.9457 0.4539 0.7398 0.046 Uiso 1 1 calc R . .
H2 H 1.0494 0.5259 0.8301 0.046 Uiso 1 1 calc R . .
C2 C 0.99751(14) 0.35338(14) 0.83691(11) 0.0342(4) Uani 1 1 d . . .
H3 H 1.0717 0.3586 0.8841 0.041 Uiso 1 1 calc R . .
H4 H 0.9680 0.2866 0.7938 0.041 Uiso 1 1 calc R . .
C3 C 0.93232(12) 0.47500(12) 0.97957(9) 0.0245(3) Uani 1 1 d . . .
H5 H 0.8927 0.5322 0.9818 0.029 Uiso 1 1 calc R . .
H6 H 0.9044 0.4221 1.0144 0.029 Uiso 1 1 calc R . .
C4 C 0.72032(12) 0.34252(11) 0.81557(8) 0.0195(3) Uani 1 1 d . . .
C5 C 0.64406(12) 0.40536(11) 0.78216(8) 0.0200(3) Uani 1 1 d . . .
C6 C 0.52102(12) 0.35633(11) 0.74434(8) 0.0203(3) Uani 1 1 d . . .
H7 H 0.4713 0.3996 0.7218 0.024 Uiso 1 1 calc R . .
C7 C 0.46825(12) 0.24565(11) 0.73840(8) 0.0192(3) Uani 1 1 d . . .
C8 C 0.54555(12) 0.18621(11) 0.77361(8) 0.0199(3) Uani 1 1 d . . .
H8 H 0.5129 0.1112 0.7705 0.024 Uiso 1 1 calc R . .
C9 C 0.66897(12) 0.23196(11) 0.81334(8) 0.0194(3) Uani 1 1 d . . .
C10 C 0.69517(13) 0.52642(11) 0.79038(9) 0.0238(3) Uani 1 1 d . . .
H9 H 0.7827 0.5375 0.8176 0.029 Uiso 1 1 calc R . .
Si2 Si 0.68763(5) 0.57523(4) 0.68376(3) 0.03841(13) Uani 1 1 d . . .
C11 C 0.80861(18) 0.70446(14) 0.70523(12) 0.0434(4) Uani 1 1 d . . .
H10 H 0.8855 0.6940 0.7362 0.065 Uiso 1 1 calc R . .
H11 H 0.7925 0.7596 0.7404 0.065 Uiso 1 1 calc R . .
H12 H 0.8113 0.7275 0.6503 0.065 Uiso 1 1 calc R . .
C12 C 0.7127(3) 0.47363(17) 0.61037(12) 0.0644(7) Uani 1 1 d . . .
H13 H 0.7098 0.4988 0.5554 0.097 Uiso 1 1 calc R . .
H14 H 0.6505 0.4053 0.6001 0.097 Uiso 1 1 calc R . .
H15 H 0.7911 0.4632 0.6370 0.097 Uiso 1 1 calc R . .
C13 C 0.5424(2) 0.6011(2) 0.62861(18) 0.0812(10) Uani 1 1 d . . .
H16 H 0.5304 0.5967 0.5666 0.122 Uiso 1 1 calc R . .
H17 H 0.5439 0.6730 0.6526 0.122 Uiso 1 1 calc R . .
H18 H 0.4770 0.5472 0.6377 0.122 Uiso 1 1 calc R . .
Si3 Si 0.65769(4) 0.60625(3) 0.87557(3) 0.02976(11) Uani 1 1 d . . .
C14 C 0.52436(17) 0.65557(16) 0.83435(18) 0.0578(6) Uani 1 1 d . . .
H19 H 0.4568 0.5959 0.7977 0.087 Uiso 1 1 calc R . .
H20 H 0.5424 0.7123 0.8005 0.087 Uiso 1 1 calc R . .
H21 H 0.5039 0.6844 0.8832 0.087 Uiso 1 1 calc R . .
C15 C 0.78975(15) 0.72683(14) 0.92941(12) 0.0381(4) Uani 1 1 d . . .
H22 H 0.7758 0.7656 0.9773 0.057 Uiso 1 1 calc R . .
H23 H 0.8010 0.7744 0.8875 0.057 Uiso 1 1 calc R . .
H24 H 0.8614 0.7034 0.9515 0.057 Uiso 1 1 calc R . .
C16 C 0.63134(15) 0.52075(14) 0.95792(11) 0.0356(4) Uani 1 1 d . . .
H25 H 0.6166 0.5627 1.0038 0.053 Uiso 1 1 calc R . .
H26 H 0.7018 0.4966 0.9827 0.053 Uiso 1 1 calc R . .
H27 H 0.5618 0.4581 0.9305 0.053 Uiso 1 1 calc R . .
C17 C 0.74466(12) 0.16226(11) 0.85505(9) 0.0220(3) Uani 1 1 d . . .
H28 H 0.8268 0.2138 0.8759 0.026 Uiso 1 1 calc R . .
Si4 Si 0.72231(4) 0.12333(3) 0.95942(3) 0.02527(11) Uani 1 1 d . . .
C18 C 0.64091(15) 0.20900(14) 0.99984(10) 0.0320(3) Uani 1 1 d . . .
H29 H 0.5608 0.1950 0.9583 0.048 Uiso 1 1 calc R . .
H30 H 0.6848 0.2850 1.0068 0.048 Uiso 1 1 calc R . .
H31 H 0.6345 0.1919 1.0556 0.048 Uiso 1 1 calc R . .
C19 C 0.87395(15) 0.15130(16) 1.04160(11) 0.0413(4) Uani 1 1 d . . .
H32 H 0.9160 0.2281 1.0511 0.062 Uiso 1 1 calc R . .
H33 H 0.9197 0.1097 1.0206 0.062 Uiso 1 1 calc R . .
H34 H 0.8654 0.1307 1.0960 0.062 Uiso 1 1 calc R . .
C20 C 0.64290(15) -0.02189(13) 0.95080(11) 0.0338(4) Uani 1 1 d . . .
H35 H 0.6233 -0.0334 1.0038 0.051 Uiso 1 1 calc R . .
H36 H 0.6945 -0.0657 0.9428 0.051 Uiso 1 1 calc R . .
H37 H 0.5693 -0.0427 0.9013 0.051 Uiso 1 1 calc R . .
Si5 Si 0.75783(4) 0.05869(3) 0.77323(3) 0.02682(11) Uani 1 1 d . . .
C21 C 0.90334(16) 0.02962(15) 0.82116(13) 0.0414(4) Uani 1 1 d . . .
H38 H 0.9018 -0.0038 0.8723 0.062 Uiso 1 1 calc R . .
H39 H 0.9685 0.0969 0.8377 0.062 Uiso 1 1 calc R . .
H40 H 0.9159 -0.0194 0.7785 0.062 Uiso 1 1 calc R . .
C22 C 0.75466(16) 0.11756(14) 0.67258(11) 0.0352(4) Uani 1 1 d . . .
H41 H 0.7822 0.0745 0.6354 0.053 Uiso 1 1 calc R . .
H42 H 0.8072 0.1915 0.6879 0.053 Uiso 1 1 calc R . .
H43 H 0.6729 0.1174 0.6418 0.053 Uiso 1 1 calc R . .
C23 C 0.63887(15) -0.07347(13) 0.74253(12) 0.0350(4) Uani 1 1 d . . .
H44 H 0.5609 -0.0610 0.7340 0.053 Uiso 1 1 calc R . .
H45 H 0.6545 -0.1162 0.7887 0.053 Uiso 1 1 calc R . .
H46 H 0.6390 -0.1123 0.6889 0.053 Uiso 1 1 calc R . .
C24 C 0.33339(12) 0.18940(11) 0.69128(9) 0.0208(3) Uani 1 1 d . . .
Si6 Si 0.23954(4) 0.28972(3) 0.67385(3) 0.02757(11) Uani 1 1 d . . .
C25 C 0.25517(17) 0.36673(16) 0.58356(13) 0.0454(5) Uani 1 1 d . . .
H47 H 0.2172 0.4244 0.5845 0.068 Uiso 1 1 calc R . .
H48 H 0.2164 0.3180 0.5281 0.068 Uiso 1 1 calc R . .
H49 H 0.3400 0.3978 0.5912 0.068 Uiso 1 1 calc R . .
C26 C 0.27893(15) 0.39050(14) 0.77405(13) 0.0390(4) Uani 1 1 d . . .
H50 H 0.2936 0.4631 0.7597 0.058 Uiso 1 1 calc R . .
H51 H 0.3510 0.3846 0.8169 0.058 Uiso 1 1 calc R . .
H52 H 0.2128 0.3763 0.7978 0.058 Uiso 1 1 calc R . .
C27 C 0.07367(14) 0.22665(14) 0.64361(12) 0.0365(4) Uani 1 1 d . . .
H53 H 0.0563 0.1871 0.6887 0.055 Uiso 1 1 calc R . .
H54 H 0.0452 0.1771 0.5887 0.055 Uiso 1 1 calc R . .
H55 H 0.0332 0.2830 0.6376 0.055 Uiso 1 1 calc R . .
Si7 Si 0.26178(3) 0.08601(3) 0.75223(3) 0.02366(10) Uani 1 1 d . . .
C28 C 0.23847(15) 0.15626(15) 0.84749(10) 0.0335(4) Uani 1 1 d . . .
H56 H 0.1816 0.1971 0.8273 0.050 Uiso 1 1 calc R . .
H57 H 0.3148 0.2054 0.8850 0.050 Uiso 1 1 calc R . .
H58 H 0.2069 0.1029 0.8799 0.050 Uiso 1 1 calc R . .
C29 C 0.34660(14) -0.00803(13) 0.80160(11) 0.0326(4) Uani 1 1 d . . .
H59 H 0.4166 0.0327 0.8504 0.049 Uiso 1 1 calc R . .
H60 H 0.3725 -0.0425 0.7582 0.049 Uiso 1 1 calc R . .
H61 H 0.2948 -0.0632 0.8218 0.049 Uiso 1 1 calc R . .
C30 C 0.11695(14) -0.01088(14) 0.68090(11) 0.0348(4) Uani 1 1 d . . .
H62 H 0.0772 -0.0530 0.7164 0.052 Uiso 1 1 calc R . .
H63 H 0.1328 -0.0593 0.6398 0.052 Uiso 1 1 calc R . .
H64 H 0.0653 0.0291 0.6493 0.052 Uiso 1 1 calc R . .
Si8 Si 0.32656(4) 0.12007(4) 0.58122(3) 0.02749(11) Uani 1 1 d . . .
C31 C 0.43668(16) 0.20779(17) 0.53903(11) 0.0412(4) Uani 1 1 d . . .
H65 H 0.5174 0.2209 0.5794 0.062 Uiso 1 1 calc R . .
H66 H 0.4187 0.2764 0.5329 0.062 Uiso 1 1 calc R . .
H67 H 0.4317 0.1720 0.4827 0.062 Uiso 1 1 calc R . .
C32 C 0.36820(17) -0.00844(15) 0.58676(11) 0.0393(4) Uani 1 1 d . . .
H68 H 0.3634 -0.0398 0.5291 0.059 Uiso 1 1 calc R . .
H69 H 0.3131 -0.0590 0.6080 0.059 Uiso 1 1 calc R . .
H70 H 0.4499 0.0061 0.6261 0.059 Uiso 1 1 calc R . .
C33 C 0.17486(15) 0.08481(16) 0.49717(11) 0.0400(4) Uani 1 1 d . . .
H71 H 0.1468 0.1489 0.4930 0.060 Uiso 1 1 calc R . .
H72 H 0.1188 0.0289 0.5135 0.060 Uiso 1 1 calc R . .
H73 H 0.1799 0.0583 0.4412 0.060 Uiso 1 1 calc R . .
O1 O 0.9382(8) 0.3248(8) 0.3829(8) 0.168(4) Uani 0.510(6) 1 d P A 1
C34 C 0.7978(12) 0.3211(10) 0.3167(11) 0.142(7) Uani 0.510(6) 1 d P A 1
H74 H 0.7967 0.3877 0.2919 0.170 Uiso 0.510(6) 1 calc PR A 1
H75 H 0.7614 0.2574 0.2704 0.170 Uiso 0.510(6) 1 calc PR A 1
C35 C 0.7437(7) 0.3127(5) 0.3886(6) 0.079(3) Uani 0.510(6) 1 d P A 1
H76 H 0.7156 0.3760 0.3988 0.094 Uiso 0.510(6) 1 calc PR A 1
H77 H 0.6757 0.2469 0.3748 0.094 Uiso 0.510(6) 1 calc PR A 1
C36 C 0.8440(6) 0.3086(8) 0.4663(6) 0.067(2) Uani 0.510(6) 1 d P A 1
H78 H 0.8911 0.3821 0.4970 0.080 Uiso 0.510(6) 1 calc PR A 1
H79 H 0.8117 0.2680 0.5068 0.080 Uiso 0.510(6) 1 calc PR A 1
C37 C 0.9114(5) 0.2602(5) 0.4379(4) 0.0769(19) Uani 0.510(6) 1 d P A 1
H80 H 0.8668 0.1857 0.4082 0.092 Uiso 0.510(6) 1 calc PR A 1
H81 H 0.9835 0.2597 0.4848 0.092 Uiso 0.510(6) 1 calc PR A 1
O2 O 0.9245(8) 0.3861(7) 0.4698(5) 0.151(3) Uani 0.490(6) 1 d PD A 2
C38 C 0.9299(13) 0.4018(10) 0.3785(8) 0.133(4) Uani 0.490(6) 1 d P A 2
H82 H 0.9264 0.4750 0.3689 0.160 Uiso 0.490(6) 1 calc PR A 2
H83 H 1.0061 0.3937 0.3732 0.160 Uiso 0.490(6) 1 calc PR A 2
C39 C 0.8467(10) 0.3355(14) 0.3248(8) 0.130(6) Uani 0.490(6) 1 d P A 2
H84 H 0.8827 0.2887 0.2971 0.156 Uiso 0.490(6) 1 calc PR A 2
H85 H 0.8129 0.3758 0.2802 0.156 Uiso 0.490(6) 1 calc PR A 2
C40 C 0.7389(8) 0.2592(9) 0.3395(6) 0.105(3) Uani 0.490(6) 1 d P A 2
H86 H 0.7383 0.1829 0.3333 0.126 Uiso 0.490(6) 1 calc PR A 2
H87 H 0.6611 0.2673 0.3054 0.126 Uiso 0.490(6) 1 calc PR A 2
C41 C 0.7859(12) 0.3180(11) 0.4349(11) 0.171(11) Uani 0.490(6) 1 d PD A 2
H88 H 0.7725 0.2637 0.4724 0.205 Uiso 0.490(6) 1 calc PR A 2
H89 H 0.7378 0.3672 0.4407 0.205 Uiso 0.490(6) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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 Si1 C2 50.20(8) . . ?
C1 Si1 C3 115.92(7) . . ?
C2 Si1 C3 114.62(7) . . ?
C1 Si1 C4 123.41(7) . . ?
C2 Si1 C4 123.39(7) . . ?
C3 Si1 C4 114.42(6) . . ?
C2 C1 Si1 64.92(9) . . ?
C2 C1 H1 117.2 . . ?
Si1 C1 H1 117.2 . . ?
C2 C1 H2 117.2 . . ?
Si1 C1 H2 117.2 . . ?
H1 C1 H2 114.3 . . ?
C1 C2 Si1 64.88(9) . . ?
C1 C2 H3 117.2 . . ?
Si1 C2 H3 117.2 . . ?
C1 C2 H4 117.2 . . ?
Si1 C2 H4 117.2 . . ?
H3 C2 H4 114.3 . . ?
C3 C3 Si1 114.05(13) 2_767 . ?
C3 C3 H5 108.7 2_767 . ?
Si1 C3 H5 108.7 . . ?
C3 C3 H6 108.7 2_767 . ?
Si1 C3 H6 108.7 . . ?
H5 C3 H6 107.6 . . ?
C9 C4 C5 118.59(12) . . ?
C9 C4 Si1 121.12(11) . . ?
C5 C4 Si1 120.25(10) . . ?
C6 C5 C4 119.78(13) . . ?
C6 C5 C10 120.23(13) . . ?
C4 C5 C10 119.96(12) . . ?
C5 C6 C7 122.69(13) . . ?
C5 C6 H7 118.7 . . ?
C7 C6 H7 118.7 . . ?
C8 C7 C6 116.16(12) . . ?
C8 C7 C24 120.76(12) . . ?
C6 C7 C24 122.99(12) . . ?
C7 C8 C9 123.23(13) . . ?
C7 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C8 C9 C4 119.45(13) . . ?
C8 C9 C17 119.43(12) . . ?
C4 C9 C17 121.11(12) . . ?
C5 C10 Si2 114.29(10) . . ?
C5 C10 Si3 113.05(10) . . ?
Si2 C10 Si3 119.28(8) . . ?
C5 C10 H9 102.4 . . ?
Si2 C10 H9 102.4 . . ?
Si3 C10 H9 102.4 . . ?
C12 Si2 C11 109.29(10) . . ?
C12 Si2 C13 108.85(14) . . ?
C11 Si2 C13 107.68(10) . . ?
C12 Si2 C10 109.11(8) . . ?
C11 Si2 C10 108.16(8) . . ?
C13 Si2 C10 113.67(10) . . ?
Si2 C11 H10 109.5 . . ?
Si2 C11 H11 109.5 . . ?
H10 C11 H11 109.5 . . ?
Si2 C11 H12 109.5 . . ?
H10 C11 H12 109.5 . . ?
H11 C11 H12 109.5 . . ?
Si2 C12 H13 109.5 . . ?
Si2 C12 H14 109.5 . . ?
H13 C12 H14 109.5 . . ?
Si2 C12 H15 109.5 . . ?
H13 C12 H15 109.5 . . ?
H14 C12 H15 109.5 . . ?
Si2 C13 H16 109.5 . . ?
Si2 C13 H17 109.5 . . ?
H16 C13 H17 109.5 . . ?
Si2 C13 H18 109.5 . . ?
H16 C13 H18 109.5 . . ?
H17 C13 H18 109.5 . . ?
C14 Si3 C16 107.83(10) . . ?
C14 Si3 C15 107.59(9) . . ?
C16 Si3 C15 108.97(8) . . ?
C14 Si3 C10 115.44(10) . . ?
C16 Si3 C10 108.99(7) . . ?
C15 Si3 C10 107.88(7) . . ?
Si3 C14 H19 109.5 . . ?
Si3 C14 H20 109.5 . . ?
H19 C14 H20 109.5 . . ?
Si3 C14 H21 109.5 . . ?
H19 C14 H21 109.5 . . ?
H20 C14 H21 109.5 . . ?
Si3 C15 H22 109.5 . . ?
Si3 C15 H23 109.5 . . ?
H22 C15 H23 109.5 . . ?
Si3 C15 H24 109.5 . . ?
H22 C15 H24 109.5 . . ?
H23 C15 H24 109.5 . . ?
Si3 C16 H25 109.5 . . ?
Si3 C16 H26 109.5 . . ?
H25 C16 H26 109.5 . . ?
Si3 C16 H27 109.5 . . ?
H25 C16 H27 109.5 . . ?
H26 C16 H27 109.5 . . ?
C9 C17 Si5 112.73(9) . . ?
C9 C17 Si4 114.28(10) . . ?
Si5 C17 Si4 119.71(8) . . ?
C9 C17 H28 102.3 . . ?
Si5 C17 H28 102.3 . . ?
Si4 C17 H28 102.3 . . ?
C20 Si4 C18 109.73(8) . . ?
C20 Si4 C19 107.21(8) . . ?
C18 Si4 C19 107.99(9) . . ?
C20 Si4 C17 114.27(7) . . ?
C18 Si4 C17 109.89(7) . . ?
C19 Si4 C17 107.51(7) . . ?
Si4 C18 H29 109.5 . . ?
Si4 C18 H30 109.5 . . ?
H29 C18 H30 109.5 . . ?
Si4 C18 H31 109.5 . . ?
H29 C18 H31 109.5 . . ?
H30 C18 H31 109.5 . . ?
Si4 C19 H32 109.5 . . ?
Si4 C19 H33 109.5 . . ?
H32 C19 H33 109.5 . . ?
Si4 C19 H34 109.5 . . ?
H32 C19 H34 109.5 . . ?
H33 C19 H34 109.5 . . ?
Si4 C20 H35 109.5 . . ?
Si4 C20 H36 109.5 . . ?
H35 C20 H36 109.5 . . ?
Si4 C20 H37 109.5 . . ?
H35 C20 H37 109.5 . . ?
H36 C20 H37 109.5 . . ?
C21 Si5 C23 106.74(8) . . ?
C21 Si5 C22 110.83(9) . . ?
C23 Si5 C22 107.83(8) . . ?
C21 Si5 C17 107.46(8) . . ?
C23 Si5 C17 115.99(7) . . ?
C22 Si5 C17 107.99(7) . . ?
Si5 C21 H38 109.5 . . ?
Si5 C21 H39 109.5 . . ?
H38 C21 H39 109.5 . . ?
Si5 C21 H40 109.5 . . ?
H38 C21 H40 109.5 . . ?
H39 C21 H40 109.5 . . ?
Si5 C22 H41 109.5 . . ?
Si5 C22 H42 109.5 . . ?
H41 C22 H42 109.5 . . ?
Si5 C22 H43 109.5 . . ?
H41 C22 H43 109.5 . . ?
H42 C22 H43 109.5 . . ?
Si5 C23 H44 109.5 . . ?
Si5 C23 H45 109.5 . . ?
H44 C23 H45 109.5 . . ?
Si5 C23 H46 109.5 . . ?
H44 C23 H46 109.5 . . ?
H45 C23 H46 109.5 . . ?
C7 C24 Si8 104.71(9) . . ?
C7 C24 Si7 113.47(9) . . ?
Si8 C24 Si7 110.61(7) . . ?
C7 C24 Si6 112.67(9) . . ?
Si8 C24 Si6 109.47(7) . . ?
Si7 C24 Si6 105.95(7) . . ?
C26 Si6 C27 104.75(8) . . ?
C26 Si6 C25 107.62(9) . . ?
C27 Si6 C25 103.50(8) . . ?
C26 Si6 C24 111.95(7) . . ?
C27 Si6 C24 114.78(7) . . ?
C25 Si6 C24 113.45(8) . . ?
Si6 C25 H47 109.5 . . ?
Si6 C25 H48 109.5 . . ?
H47 C25 H48 109.5 . . ?
Si6 C25 H49 109.5 . . ?
H47 C25 H49 109.5 . . ?
H48 C25 H49 109.5 . . ?
Si6 C26 H50 109.5 . . ?
Si6 C26 H51 109.5 . . ?
H50 C26 H51 109.5 . . ?
Si6 C26 H52 109.5 . . ?
H50 C26 H52 109.5 . . ?
H51 C26 H52 109.5 . . ?
Si6 C27 H53 109.5 . . ?
Si6 C27 H54 109.5 . . ?
H53 C27 H54 109.5 . . ?
Si6 C27 H55 109.5 . . ?
H53 C27 H55 109.5 . . ?
H54 C27 H55 109.5 . . ?
C28 Si7 C30 110.05(8) . . ?
C28 Si7 C29 102.82(8) . . ?
C30 Si7 C29 101.72(8) . . ?
C28 Si7 C24 110.43(7) . . ?
C30 Si7 C24 112.59(7) . . ?
C29 Si7 C24 118.47(7) . . ?
Si7 C28 H56 109.5 . . ?
Si7 C28 H57 109.5 . . ?
H56 C28 H57 109.5 . . ?
Si7 C28 H58 109.5 . . ?
H56 C28 H58 109.5 . . ?
H57 C28 H58 109.5 . . ?
Si7 C29 H59 109.5 . . ?
Si7 C29 H60 109.5 . . ?
H59 C29 H60 109.5 . . ?
Si7 C29 H61 109.5 . . ?
H59 C29 H61 109.5 . . ?
H60 C29 H61 109.5 . . ?
Si7 C30 H62 109.5 . . ?
Si7 C30 H63 109.5 . . ?
H62 C30 H63 109.5 . . ?
Si7 C30 H64 109.5 . . ?
H62 C30 H64 109.5 . . ?
H63 C30 H64 109.5 . . ?
C31 Si8 C32 105.05(9) . . ?
C31 Si8 C33 108.35(8) . . ?
C32 Si8 C33 105.78(9) . . ?
C31 Si8 C24 110.25(7) . . ?
C32 Si8 C24 113.17(7) . . ?
C33 Si8 C24 113.74(7) . . ?
Si8 C31 H65 109.5 . . ?
Si8 C31 H66 109.5 . . ?
H65 C31 H66 109.5 . . ?
Si8 C31 H67 109.5 . . ?
H65 C31 H67 109.5 . . ?
H66 C31 H67 109.5 . . ?
Si8 C32 H68 109.5 . . ?
Si8 C32 H69 109.5 . . ?
H68 C32 H69 109.5 . . ?
Si8 C32 H70 109.5 . . ?
H68 C32 H70 109.5 . . ?
H69 C32 H70 109.5 . . ?
Si8 C33 H71 109.5 . . ?
Si8 C33 H72 109.5 . . ?
H71 C33 H72 109.5 . . ?
Si8 C33 H73 109.5 . . ?
H71 C33 H73 109.5 . . ?
H72 C33 H73 109.5 . . ?
C37 O1 C34 101.7(7) . . ?
C35 C34 O1 93.9(9) . . ?
C35 C34 H74 112.9 . . ?
O1 C34 H74 112.9 . . ?
C35 C34 H75 112.9 . . ?
O1 C34 H75 112.9 . . ?
H74 C34 H75 110.4 . . ?
C36 C35 C34 104.4(8) . . ?
C36 C35 H76 110.9 . . ?
C34 C35 H76 110.9 . . ?
C36 C35 H77 110.9 . . ?
C34 C35 H77 110.9 . . ?
H76 C35 H77 108.9 . . ?
C37 C36 C35 107.0(8) . . ?
C37 C36 H78 110.3 . . ?
C35 C36 H78 110.3 . . ?
C37 C36 H79 110.3 . . ?
C35 C36 H79 110.3 . . ?
H78 C36 H79 108.6 . . ?
C36 C37 O1 99.3(7) . . ?
C36 C37 H80 111.9 . . ?
O1 C37 H80 111.9 . . ?
C36 C37 H81 111.9 . . ?
O1 C37 H81 111.9 . . ?
H80 C37 H81 109.6 . . ?
C38 O2 C41 93.6(9) . . ?
C39 C38 O2 109.5(10) . . ?
C39 C38 H82 109.8 . . ?
O2 C38 H82 109.8 . . ?
C39 C38 H83 109.8 . . ?
O2 C38 H83 109.8 . . ?
H82 C38 H83 108.2 . . ?
C38 C39 C40 127.3(12) . . ?
C38 C39 H84 105.5 . . ?
C40 C39 H84 105.5 . . ?
C38 C39 H85 105.5 . . ?
C40 C39 H85 105.5 . . ?
H84 C39 H85 106.1 . . ?
C39 C40 C41 88.2(9) . . ?
C39 C40 H86 113.9 . . ?
C41 C40 H86 113.9 . . ?
C39 C40 H87 113.9 . . ?
C41 C40 H87 113.9 . . ?
H86 C40 H87 111.1 . . ?
C40 C41 O2 115.6(8) . . ?
C40 C41 H88 108.4 . . ?
O2 C41 H88 108.4 . . ?
C40 C41 H89 108.4 . . ?
O2 C41 H89 108.4 . . ?
H88 C41 H89 107.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.8415(17) . ?
Si1 C2 1.8420(16) . ?
Si1 C3 1.8679(15) . ?
Si1 C4 1.8721(14) . ?
C1 C2 1.563(3) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
C3 C3 1.535(3) 2_767 ?
C3 H5 0.9900 . ?
C3 H6 0.9900 . ?
C4 C9 1.4127(19) . ?
C4 C5 1.416(2) . ?
C5 C6 1.402(2) . ?
C5 C10 1.5229(19) . ?
C6 C7 1.407(2) . ?
C6 H7 0.9500 . ?
C7 C8 1.398(2) . ?
C7 C24 1.5534(18) . ?
C8 C9 1.4037(19) . ?
C8 H8 0.9500 . ?
C9 C17 1.5198(19) . ?
C10 Si2 1.8968(15) . ?
C10 Si3 1.9037(16) . ?
C10 H9 1.0000 . ?
Si2 C12 1.860(2) . ?
Si2 C11 1.8698(18) . ?
Si2 C13 1.873(2) . ?
C11 H10 0.9800 . ?
C11 H11 0.9800 . ?
C11 H12 0.9800 . ?
C12 H13 0.9800 . ?
C12 H14 0.9800 . ?
C12 H15 0.9800 . ?
C13 H16 0.9800 . ?
C13 H17 0.9800 . ?
C13 H18 0.9800 . ?
Si3 C14 1.868(2) . ?
Si3 C16 1.8694(19) . ?
Si3 C15 1.8776(17) . ?
C14 H19 0.9800 . ?
C14 H20 0.9800 . ?
C14 H21 0.9800 . ?
C15 H22 0.9800 . ?
C15 H23 0.9800 . ?
C15 H24 0.9800 . ?
C16 H25 0.9800 . ?
C16 H26 0.9800 . ?
C16 H27 0.9800 . ?
C17 Si5 1.8954(15) . ?
C17 Si4 1.9012(15) . ?
C17 H28 1.0000 . ?
Si4 C20 1.8704(17) . ?
Si4 C18 1.8713(17) . ?
Si4 C19 1.8759(17) . ?
C18 H29 0.9800 . ?
C18 H30 0.9800 . ?
C18 H31 0.9800 . ?
C19 H32 0.9800 . ?
C19 H33 0.9800 . ?
C19 H34 0.9800 . ?
C20 H35 0.9800 . ?
C20 H36 0.9800 . ?
C20 H37 0.9800 . ?
Si5 C21 1.8723(18) . ?
Si5 C23 1.8730(17) . ?
Si5 C22 1.8732(17) . ?
C21 H38 0.9800 . ?
C21 H39 0.9800 . ?
C21 H40 0.9800 . ?
C22 H41 0.9800 . ?
C22 H42 0.9800 . ?
C22 H43 0.9800 . ?
C23 H44 0.9800 . ?
C23 H45 0.9800 . ?
C23 H46 0.9800 . ?
C24 Si8 1.9227(14) . ?
C24 Si7 1.9290(14) . ?
C24 Si6 1.9334(15) . ?
Si6 C26 1.8795(18) . ?
Si6 C27 1.8828(16) . ?
Si6 C25 1.8856(19) . ?
C25 H47 0.9800 . ?
C25 H48 0.9800 . ?
C25 H49 0.9800 . ?
C26 H50 0.9800 . ?
C26 H51 0.9800 . ?
C26 H52 0.9800 . ?
C27 H53 0.9800 . ?
C27 H54 0.9800 . ?
C27 H55 0.9800 . ?
Si7 C28 1.8769(17) . ?
Si7 C30 1.8790(16) . ?
Si7 C29 1.8850(17) . ?
C28 H56 0.9800 . ?
C28 H57 0.9800 . ?
C28 H58 0.9800 . ?
C29 H59 0.9800 . ?
C29 H60 0.9800 . ?
C29 H61 0.9800 . ?
C30 H62 0.9800 . ?
C30 H63 0.9800 . ?
C30 H64 0.9800 . ?
Si8 C31 1.8700(18) . ?
Si8 C32 1.8718(19) . ?
Si8 C33 1.8809(17) . ?
C31 H65 0.9800 . ?
C31 H66 0.9800 . ?
C31 H67 0.9800 . ?
C32 H68 0.9800 . ?
C32 H69 0.9800 . ?
C32 H70 0.9800 . ?
C33 H71 0.9800 . ?
C33 H72 0.9800 . ?
C33 H73 0.9800 . ?
O1 C37 1.339(9) . ?
O1 C34 1.731(14) . ?
C34 C35 1.511(19) . ?
C34 H74 0.9900 . ?
C34 H75 0.9900 . ?
C35 C36 1.507(11) . ?
C35 H76 0.9900 . ?
C35 H77 0.9900 . ?
C36 C37 1.317(11) . ?
C36 H78 0.9900 . ?
C36 H79 0.9900 . ?
C37 H80 0.9900 . ?
C37 H81 0.9900 . ?
O2 C38 1.548(13) . ?
O2 C41 1.608(9) . ?
C38 C39 1.213(16) . ?
C38 H82 0.9900 . ?
C38 H83 0.9900 . ?
C39 C40 1.533(13) . ?
C39 H84 0.9900 . ?
C39 H85 0.9900 . ?
C40 C41 1.559(16) . ?
C40 H86 0.9900 . ?
C40 H87 0.9900 . ?
C41 H88 0.9900 . ?
C41 H89 0.9900 . ?
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
C3 Si1 C1 C2 101.42(10) . . . . ?
C4 Si1 C1 C2 -107.97(10) . . . . ?
C3 Si1 C2 C1 -104.13(10) . . . . ?
C4 Si1 C2 C1 108.02(10) . . . . ?
C1 Si1 C3 C3 -28.12(19) . . . 2_767 ?
C2 Si1 C3 C3 27.82(18) . . . 2_767 ?
C4 Si1 C3 C3 178.62(14) . . . 2_767 ?
C1 Si1 C4 C9 112.61(13) . . . . ?
C2 Si1 C4 C9 51.53(14) . . . . ?
C3 Si1 C4 C9 -96.39(12) . . . . ?
C1 Si1 C4 C5 -69.70(14) . . . . ?
C2 Si1 C4 C5 -130.78(12) . . . . ?
C3 Si1 C4 C5 81.30(12) . . . . ?
C9 C4 C5 C6 -2.87(19) . . . . ?
Si1 C4 C5 C6 179.38(10) . . . . ?
C9 C4 C5 C10 174.85(12) . . . . ?
Si1 C4 C5 C10 -2.90(17) . . . . ?
C4 C5 C6 C7 0.5(2) . . . . ?
C10 C5 C6 C7 -177.20(12) . . . . ?
C5 C6 C7 C8 0.81(19) . . . . ?
C5 C6 C7 C24 -175.83(12) . . . . ?
C6 C7 C8 C9 0.26(19) . . . . ?
C24 C7 C8 C9 176.98(12) . . . . ?
C7 C8 C9 C4 -2.6(2) . . . . ?
C7 C8 C9 C17 175.97(12) . . . . ?
C5 C4 C9 C8 3.87(19) . . . . ?
Si1 C4 C9 C8 -178.40(10) . . . . ?
C5 C4 C9 C17 -174.71(12) . . . . ?
Si1 C4 C9 C17 3.02(18) . . . . ?
C6 C5 C10 Si2 -68.86(15) . . . . ?
C4 C5 C10 Si2 113.43(12) . . . . ?
C6 C5 C10 Si3 71.96(15) . . . . ?
C4 C5 C10 Si3 -105.75(13) . . . . ?
C5 C10 Si2 C12 -35.76(15) . . . . ?
Si3 C10 Si2 C12 -173.96(11) . . . . ?
C5 C10 Si2 C11 -154.55(12) . . . . ?
Si3 C10 Si2 C11 67.24(11) . . . . ?
C5 C10 Si2 C13 85.92(15) . . . . ?
Si3 C10 Si2 C13 -52.28(14) . . . . ?
C5 C10 Si3 C14 -95.84(12) . . . . ?
Si2 C10 Si3 C14 42.84(12) . . . . ?
C5 C10 Si3 C16 25.64(13) . . . . ?
Si2 C10 Si3 C16 164.32(8) . . . . ?
C5 C10 Si3 C15 143.82(11) . . . . ?
Si2 C10 Si3 C15 -77.50(11) . . . . ?
C8 C9 C17 Si5 69.21(14) . . . . ?
C4 C9 C17 Si5 -112.21(12) . . . . ?
C8 C9 C17 Si4 -71.91(14) . . . . ?
C4 C9 C17 Si4 106.67(13) . . . . ?
C9 C17 Si4 C20 109.56(11) . . . . ?
Si5 C17 Si4 C20 -28.64(11) . . . . ?
C9 C17 Si4 C18 -14.30(12) . . . . ?
Si5 C17 Si4 C18 -152.50(8) . . . . ?
C9 C17 Si4 C19 -131.59(11) . . . . ?
Si5 C17 Si4 C19 90.21(10) . . . . ?
C9 C17 Si5 C21 152.05(11) . . . . ?
Si4 C17 Si5 C21 -69.16(11) . . . . ?
C9 C17 Si5 C23 -88.66(12) . . . . ?
Si4 C17 Si5 C23 50.14(11) . . . . ?
C9 C17 Si5 C22 32.43(12) . . . . ?
Si4 C17 Si5 C22 171.23(8) . . . . ?
C8 C7 C24 Si8 -75.42(13) . . . . ?
C6 C7 C24 Si8 101.07(13) . . . . ?
C8 C7 C24 Si7 45.30(15) . . . . ?
C6 C7 C24 Si7 -138.22(11) . . . . ?
C8 C7 C24 Si6 165.69(10) . . . . ?
C6 C7 C24 Si6 -17.82(16) . . . . ?
C7 C24 Si6 C26 -45.90(12) . . . . ?
Si8 C24 Si6 C26 -161.97(8) . . . . ?
Si7 C24 Si6 C26 78.73(9) . . . . ?
C7 C24 Si6 C27 -165.13(10) . . . . ?
Si8 C24 Si6 C27 78.80(9) . . . . ?
Si7 C24 Si6 C27 -40.50(10) . . . . ?
C7 C24 Si6 C25 76.15(12) . . . . ?
Si8 C24 Si6 C25 -39.92(10) . . . . ?
Si7 C24 Si6 C25 -159.22(8) . . . . ?
C7 C24 Si7 C28 74.90(11) . . . . ?
Si8 C24 Si7 C28 -167.77(7) . . . . ?
Si6 C24 Si7 C28 -49.23(9) . . . . ?
C7 C24 Si7 C30 -161.64(10) . . . . ?
Si8 C24 Si7 C30 -44.31(10) . . . . ?
Si6 C24 Si7 C30 74.24(9) . . . . ?
C7 C24 Si7 C29 -43.22(13) . . . . ?
Si8 C24 Si7 C29 74.10(10) . . . . ?
Si6 C24 Si7 C29 -167.35(7) . . . . ?
C7 C24 Si8 C31 -38.85(12) . . . . ?
Si7 C24 Si8 C31 -161.44(8) . . . . ?
Si6 C24 Si8 C31 82.18(9) . . . . ?
C7 C24 Si8 C32 78.47(11) . . . . ?
Si7 C24 Si8 C32 -44.12(10) . . . . ?
Si6 C24 Si8 C32 -160.50(8) . . . . ?
C7 C24 Si8 C33 -160.77(10) . . . . ?
Si7 C24 Si8 C33 76.63(10) . . . . ?
Si6 C24 Si8 C33 -39.75(10) . . . . ?
C37 O1 C34 C35 34.4(10) . . . . ?
O1 C34 C35 C36 -2.3(9) . . . . ?
C34 C35 C36 C37 -31.5(10) . . . . ?
C35 C36 C37 O1 56.9(10) . . . . ?
C34 O1 C37 C36 -55.5(10) . . . . ?
C41 O2 C38 C39 -18.9(16) . . . . ?
O2 C38 C39 C40 10(2) . . . . ?
C38 C39 C40 C41 6(2) . . . . ?
C39 C40 C41 O2 -19.2(14) . . . . ?
C38 O2 C41 C40 24.7(14) . . . . ?
