#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:37:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178434 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/55/4025525.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_4025525
loop_
_publ_author_name
'Ryota Wakabayashi'
'Daishi Fujino'
'Sayuri Hayashi'
'Hideki Yorimitsu'
'Koichiro Oshima'
_publ_contact_author             'Hideki Yorimitsu'
_publ_contact_author_email       yori@kuchem.kyoto-u.ac.jp
_publ_contact_author_fax         +81-75-753-3970
_publ_contact_author_phone       +81-75-753-4010
_publ_section_title
;
 Palladium-Catalyzed Allylation of Aryl Halides with Homoallyl Alcohols
 Bearing a Trisubstituted Double Bond: Application to Chirality Transfer
 from Hydroxylated Carbon to Benzylic One
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4337
_journal_page_last               4343
_journal_paper_doi               10.1021/jo100857d
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C21 H23 O Si'
_chemical_formula_sum            'C21 H23 O Si'
_chemical_formula_weight         319.48
_chemical_melting_point          343
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.472(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.054(9)
_cell_length_b                   8.076(3)
_cell_length_c                   16.130(5)
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3691(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.1425
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17658
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9621
_exptl_absorpt_correction_T_min  0.9380
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.20(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8179
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0480
_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)+(0.0630P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                5558
_reflns_number_total             8179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100857d_si_002.cif
_cod_data_source_block           00401osh
_cod_database_code               4025525
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
Si2 Si 0.28917(3) 0.90180(14) 0.12641(5) 0.0368(2) Uani 1 1 d . . .
Si1 Si 0.63356(3) 0.90625(15) 0.22652(5) 0.0356(2) Uani 1 1 d . . .
C1 C 0.68648(12) 0.8897(6) 0.5692(2) 0.0476(11) Uani 1 1 d . . .
H1 H 0.7121 0.8560 0.6192 0.057 Uiso 1 1 calc R . .
C2 C 0.65136(9) 1.0898(4) 0.45287(17) 0.0275(7) Uani 1 1 d . . .
C11 C 0.59183(10) 1.0562(4) 0.25300(17) 0.0292(7) Uani 1 1 d . . .
C3 C 0.61247(10) 0.9822(4) 0.41630(17) 0.0270(7) Uani 1 1 d . . .
C4 C 0.68843(11) 1.0415(5) 0.53188(19) 0.0388(9) Uani 1 1 d . . .
C5 C 0.65559(10) 1.2466(5) 0.4163(2) 0.0337(8) Uani 1 1 d . . .
H2 H 0.6320 1.2805 0.3634 0.040 Uiso 1 1 calc R . .
C12 C 0.57326(9) 1.0242(4) 0.32951(17) 0.0283(7) Uani 1 1 d . . .
C6 C 0.60905(13) 0.8344(5) 0.4607(2) 0.0364(8) Uani 1 1 d . . .
C7 C 0.64798(14) 0.7840(5) 0.5357(2) 0.0455(10) Uani 1 1 d . . .
C8 C 0.69248(12) 1.3495(5) 0.4549(2) 0.0449(9) Uani 1 1 d . . .
H3 H 0.6941 1.4536 0.4287 0.054 Uiso 1 1 calc R . .
C9 C 0.72865(12) 1.3032(7) 0.5339(2) 0.0549(12) Uani 1 1 d . . .
H4 H 0.7541 1.3764 0.5607 0.066 Uiso 1 1 calc R . .
C10 C 0.72641(11) 1.1542(7) 0.5703(2) 0.0510(12) Uani 1 1 d . . .
H5 H 0.7507 1.1235 0.6229 0.061 Uiso 1 1 calc R . .
C21 C 0.38800(10) 1.4010(6) 0.09000(18) 0.0398(8) Uani 1 1 d . . .
H6 H 0.3706 1.5012 0.0834 0.048 Uiso 1 1 calc R . .
O1 O 0.52047(8) 1.1164(4) 0.40774(14) 0.0517(8) Uani 1 1 d . . .
H41 H 0.5422 1.0986 0.4556 0.078 Uiso 1 1 calc R . .
C36 C 0.31916(10) 1.0574(5) 0.21402(19) 0.0307(7) Uani 1 1 d . . .
C19 C 0.64168(12) 0.7089(5) 0.2889(2) 0.0448(9) Uani 1 1 d . . .
H19 H 0.6107 0.6614 0.2828 0.067 Uiso 1 1 calc R . .
H20 H 0.6590 0.7302 0.3511 0.067 Uiso 1 1 calc R . .
H21 H 0.6595 0.6310 0.2656 0.067 Uiso 1 1 calc R . .
C38 C 0.30883(15) 0.9237(7) 0.0286(2) 0.0581(12) Uani 1 1 d . . .
H22 H 0.3412 0.8824 0.0432 0.087 Uiso 1 1 calc R . .
H23 H 0.3078 1.0407 0.0119 0.087 Uiso 1 1 calc R . .
H24 H 0.2878 0.8596 -0.0205 0.087 Uiso 1 1 calc R . .
C22 C 0.43232(10) 0.8607(4) 0.22809(18) 0.0312(8) Uani 1 1 d . . .
C37 C 0.29485(12) 1.1819(6) 0.2292(2) 0.0436(9) Uani 1 1 d . . .
H37 H 0.3090 1.2550 0.2768 0.052 Uiso 1 1 calc R . .
H38 H 0.2631 1.1989 0.1925 0.052 Uiso 1 1 calc R . .
C23 C 0.40479(10) 1.0063(4) 0.21838(18) 0.0284(7) Uani 1 1 d . . .
C39 C 0.30190(12) 0.6869(5) 0.1714(2) 0.0458(9) Uani 1 1 d . . .
H25 H 0.3357 0.6639 0.1865 0.069 Uiso 1 1 calc R . .
H26 H 0.2838 0.6073 0.1271 0.069 Uiso 1 1 calc R . .
H27 H 0.2928 0.6769 0.2242 0.069 Uiso 1 1 calc R . .
O2 O 0.43222(8) 1.0840(4) 0.41181(14) 0.0527(8) Uani 1 1 d . . .
H42 H 0.4552 1.0935 0.3937 0.079 Uiso 1 1 calc R . .
C17 C 0.54047(9) 1.1596(5) 0.34230(18) 0.0325(8) Uani 1 1 d . . .
H43 H 0.5585 1.2639 0.3594 0.039 Uiso 1 1 calc R . .
H44 H 0.5148 1.1791 0.2859 0.039 Uiso 1 1 calc R . .
C18 C 0.57749(11) 1.1836(5) 0.19923(19) 0.0405(9) Uani 1 1 d . . .
H39 H 0.5550 1.2589 0.2073 0.049 Uiso 1 1 calc R . .
H40 H 0.5897 1.1998 0.1525 0.049 Uiso 1 1 calc R . .
C35 C 0.39090(10) 1.1460(5) 0.34732(18) 0.0373(9) Uani 1 1 d . . .
H45 H 0.3983 1.2518 0.3238 0.045 Uiso 1 1 calc R . .
H46 H 0.3666 1.1685 0.3749 0.045 Uiso 1 1 calc R . .
C13 C 0.6457(2) 0.6249(7) 0.5740(3) 0.0749(16) Uani 1 1 d . . .
H7 H 0.6717 0.5876 0.6222 0.090 Uiso 1 1 calc R . .
C34 C 0.37121(9) 1.0226(5) 0.27152(18) 0.0302(7) Uani 1 1 d . . .
C24 C 0.48645(13) 0.5690(6) 0.2390(3) 0.0555(11) Uani 1 1 d . . .
H8 H 0.5039 0.4697 0.2421 0.067 Uiso 1 1 calc R . .
C25 C 0.43971(10) 1.1071(5) 0.10886(17) 0.0335(8) Uani 1 1 d . . .
C14 C 0.56812(16) 0.7293(5) 0.4340(2) 0.0501(10) Uani 1 1 d . . .
H9 H 0.5408 0.7633 0.3874 0.060 Uiso 1 1 calc R . .
C26 C 0.38399(10) 1.2849(5) 0.14787(19) 0.0331(7) Uani 1 1 d . . .
H10 H 0.3639 1.3065 0.1814 0.040 Uiso 1 1 calc R . .
C27 C 0.40887(10) 1.1318(5) 0.16005(17) 0.0291(7) Uani 1 1 d . . .
C28 C 0.44258(12) 1.2348(6) 0.0492(2) 0.0440(10) Uani 1 1 d . . .
H11 H 0.4629 1.2193 0.0156 0.053 Uiso 1 1 calc R . .
C40 C 0.22383(12) 0.9345(7) 0.0920(3) 0.0669(14) Uani 1 1 d . . .
H28 H 0.2078 0.8519 0.0477 0.100 Uiso 1 1 calc R . .
H29 H 0.2161 1.0457 0.0672 0.100 Uiso 1 1 calc R . .
H30 H 0.2135 0.9229 0.1433 0.100 Uiso 1 1 calc R . .
C20 C 0.69139(12) 1.0124(6) 0.2471(3) 0.0597(12) Uani 1 1 d . . .
H31 H 0.7021 1.0589 0.3066 0.090 Uiso 1 1 calc R . .
H32 H 0.6877 1.1017 0.2041 0.090 Uiso 1 1 calc R . .
H33 H 0.7147 0.9324 0.2413 0.090 Uiso 1 1 calc R . .
C29 C 0.46490(10) 0.9625(5) 0.11780(19) 0.0375(9) Uani 1 1 d . . .
H12 H 0.4848 0.9468 0.0834 0.045 Uiso 1 1 calc R . .
C15 C 0.5679(2) 0.5833(6) 0.4742(3) 0.0728(15) Uani 1 1 d . . .
H13 H 0.5403 0.5166 0.4556 0.087 Uiso 1 1 calc R . .
C16 C 0.6073(3) 0.5274(7) 0.5427(3) 0.0858(19) Uani 1 1 d . . .
H14 H 0.6070 0.4206 0.5672 0.103 Uiso 1 1 calc R . .
C30 C 0.41784(11) 1.3747(6) 0.0392(2) 0.0474(11) Uani 1 1 d . . .
H15 H 0.4202 1.4561 -0.0016 0.057 Uiso 1 1 calc R . .
C31 C 0.46218(10) 0.8392(5) 0.1753(2) 0.0372(9) Uani 1 1 d . . .
C32 C 0.45869(13) 0.5891(6) 0.2935(3) 0.0519(10) Uani 1 1 d . . .
H16 H 0.4579 0.5042 0.3337 0.062 Uiso 1 1 calc R . .
C33 C 0.43286(11) 0.7300(5) 0.2887(2) 0.0406(8) Uani 1 1 d . . .
H17 H 0.4147 0.7419 0.3266 0.049 Uiso 1 1 calc R . .
C42 C 0.48851(12) 0.6892(6) 0.1823(2) 0.0489(10) Uani 1 1 d . . .
H18 H 0.5077 0.6741 0.1466 0.059 Uiso 1 1 calc R . .
C41 C 0.60873(16) 0.8512(6) 0.1078(2) 0.0605(13) Uani 1 1 d . . .
H34 H 0.6303 0.7754 0.0927 0.091 Uiso 1 1 calc R . .
H35 H 0.6048 0.9519 0.0721 0.091 Uiso 1 1 calc R . .
H36 H 0.5780 0.7972 0.0960 0.091 Uiso 1 1 calc R . .
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'
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
C38 Si2 C39 109.5(2) . . ?
C38 Si2 C40 109.4(2) . . ?
C39 Si2 C40 107.7(2) . . ?
C38 Si2 C36 111.33(17) . . ?
C39 Si2 C36 110.08(16) . . ?
C40 Si2 C36 108.71(19) . . ?
C19 Si1 C41 106.7(2) . . ?
C19 Si1 C20 110.60(19) . . ?
C41 Si1 C20 108.8(2) . . ?
C19 Si1 C11 113.85(15) . . ?
C41 Si1 C11 108.45(16) . . ?
C20 Si1 C11 108.31(19) . . ?
C4 C1 C7 121.8(3) . . ?
C4 C1 H1 119.1 . . ?
C7 C1 H1 119.1 . . ?
C3 C2 C5 123.3(3) . . ?
C3 C2 C4 119.3(3) . . ?
C5 C2 C4 117.4(3) . . ?
C18 C11 C12 122.1(3) . . ?
C18 C11 Si1 116.5(2) . . ?
C12 C11 Si1 121.3(2) . . ?
C6 C3 C2 119.8(3) . . ?
C6 C3 C12 119.0(3) . . ?
C2 C3 C12 121.3(3) . . ?
C1 C4 C10 121.5(3) . . ?
C1 C4 C2 119.7(3) . . ?
C10 C4 C2 118.8(4) . . ?
C8 C5 C2 121.8(3) . . ?
C8 C5 H2 119.1 . . ?
C2 C5 H2 119.1 . . ?
C17 C12 C11 114.3(3) . . ?
C17 C12 C3 111.5(2) . . ?
C11 C12 C3 113.3(2) . . ?
C3 C6 C7 119.4(3) . . ?
C3 C6 C14 123.2(3) . . ?
C7 C6 C14 117.5(3) . . ?
C1 C7 C6 119.5(3) . . ?
C1 C7 C13 122.3(4) . . ?
C6 C7 C13 118.2(4) . . ?
C5 C8 C9 120.9(4) . . ?
C5 C8 H3 119.6 . . ?
C9 C8 H3 119.6 . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H4 120.3 . . ?
C8 C9 H4 120.3 . . ?
C9 C10 C4 121.8(3) . . ?
C9 C10 H5 119.1 . . ?
C4 C10 H5 119.1 . . ?
C26 C21 C30 120.8(4) . . ?
C26 C21 H6 119.6 . . ?
C30 C21 H6 119.6 . . ?
C17 O1 H41 109.5 . . ?
C37 C36 C34 122.6(3) . . ?
C37 C36 Si2 119.6(2) . . ?
C34 C36 Si2 117.5(2) . . ?
Si1 C19 H19 109.5 . . ?
Si1 C19 H20 109.5 . . ?
H19 C19 H20 109.5 . . ?
Si1 C19 H21 109.5 . . ?
H19 C19 H21 109.5 . . ?
H20 C19 H21 109.5 . . ?
Si2 C38 H22 109.5 . . ?
Si2 C38 H23 109.5 . . ?
H22 C38 H23 109.5 . . ?
Si2 C38 H24 109.5 . . ?
H22 C38 H24 109.5 . . ?
H23 C38 H24 109.5 . . ?
C23 C22 C33 124.0(3) . . ?
C23 C22 C31 119.4(3) . . ?
C33 C22 C31 116.5(3) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 H38 120.0 . . ?
H37 C37 H38 120.0 . . ?
C27 C23 C22 119.4(3) . . ?
C27 C23 C34 121.9(3) . . ?
C22 C23 C34 118.6(3) . . ?
Si2 C39 H25 109.5 . . ?
Si2 C39 H26 109.5 . . ?
H25 C39 H26 109.5 . . ?
Si2 C39 H27 109.5 . . ?
H25 C39 H27 109.5 . . ?
H26 C39 H27 109.5 . . ?
C35 O2 H42 109.5 . . ?
O1 C17 C12 112.1(3) . . ?
O1 C17 H43 109.2 . . ?
C12 C17 H43 109.2 . . ?
O1 C17 H44 109.2 . . ?
C12 C17 H44 109.2 . . ?
H43 C17 H44 107.9 . . ?
C11 C18 H39 120.0 . . ?
C11 C18 H40 120.0 . . ?
H39 C18 H40 120.0 . . ?
O2 C35 C34 111.4(3) . . ?
O2 C35 H45 109.3 . . ?
C34 C35 H45 109.3 . . ?
O2 C35 H46 109.3 . . ?
C34 C35 H46 109.3 . . ?
H45 C35 H46 108.0 . . ?
C16 C13 C7 121.3(5) . . ?
C16 C13 H7 119.4 . . ?
C7 C13 H7 119.4 . . ?
C23 C34 C35 110.5(2) . . ?
C23 C34 C36 113.6(2) . . ?
C35 C34 C36 113.7(3) . . ?
C42 C24 C32 120.7(4) . . ?
C42 C24 H8 119.7 . . ?
C32 C24 H8 119.7 . . ?
C29 C25 C28 121.9(3) . . ?
C29 C25 C27 119.6(3) . . ?
C28 C25 C27 118.5(3) . . ?
C15 C14 C6 120.9(4) . . ?
C15 C14 H9 119.5 . . ?
C6 C14 H9 119.5 . . ?
C21 C26 C27 122.1(3) . . ?
C21 C26 H10 118.9 . . ?
C27 C26 H10 118.9 . . ?
C23 C27 C26 123.7(3) . . ?
C23 C27 C25 119.7(3) . . ?
C26 C27 C25 116.6(3) . . ?
C30 C28 C25 122.4(3) . . ?
C30 C28 H11 118.8 . . ?
C25 C28 H11 118.8 . . ?
Si2 C40 H28 109.5 . . ?
Si2 C40 H29 109.5 . . ?
H28 C40 H29 109.5 . . ?
Si2 C40 H30 109.5 . . ?
H28 C40 H30 109.5 . . ?
H29 C40 H30 109.5 . . ?
Si1 C20 H31 109.5 . . ?
Si1 C20 H32 109.5 . . ?
H31 C20 H32 109.5 . . ?
Si1 C20 H33 109.5 . . ?
H31 C20 H33 109.5 . . ?
H32 C20 H33 109.5 . . ?
C25 C29 C31 122.0(3) . . ?
C25 C29 H12 119.0 . . ?
C31 C29 H12 119.0 . . ?
C14 C15 C16 121.7(5) . . ?
C14 C15 H13 119.2 . . ?
C16 C15 H13 119.2 . . ?
C13 C16 C15 120.0(5) . . ?
C13 C16 H14 120.0 . . ?
C15 C16 H14 120.0 . . ?
C28 C30 C21 119.5(4) . . ?
C28 C30 H15 120.3 . . ?
C21 C30 H15 120.3 . . ?
C29 C31 C42 120.6(3) . . ?
C29 C31 C22 119.9(3) . . ?
C42 C31 C22 119.5(4) . . ?
C33 C32 C24 120.3(4) . . ?
C33 C32 H16 119.8 . . ?
C24 C32 H16 119.8 . . ?
C32 C33 C22 121.9(3) . . ?
C32 C33 H17 119.0 . . ?
C22 C33 H17 119.0 . . ?
C24 C42 C31 120.9(3) . . ?
C24 C42 H18 119.5 . . ?
C31 C42 H18 119.5 . . ?
Si1 C41 H34 109.5 . . ?
Si1 C41 H35 109.5 . . ?
H34 C41 H35 109.5 . . ?
Si1 C41 H36 109.5 . . ?
H34 C41 H36 109.5 . . ?
H35 C41 H36 109.5 . . ?
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
Si2 C38 1.868(4) . ?
Si2 C39 1.871(4) . ?
Si2 C40 1.873(4) . ?
Si2 C36 1.881(3) . ?
Si1 C19 1.857(4) . ?
Si1 C41 1.863(4) . ?
Si1 C20 1.866(4) . ?
Si1 C11 1.892(3) . ?
C1 C4 1.375(6) . ?
C1 C7 1.394(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.417(4) . ?
C2 C5 1.421(5) . ?
C2 C4 1.439(4) . ?
C11 C18 1.322(5) . ?
C11 C12 1.536(4) . ?
C3 C6 1.414(5) . ?
C3 C12 1.537(4) . ?
C4 C10 1.430(6) . ?
C5 C8 1.359(5) . ?
C5 H2 0.9500 . ?
C12 C17 1.531(4) . ?
C6 C7 1.434(5) . ?
C6 C14 1.437(5) . ?
C7 C13 1.437(7) . ?
C8 C9 1.422(5) . ?
C8 H3 0.9500 . ?
C9 C10 1.351(7) . ?
C9 H4 0.9500 . ?
C10 H5 0.9500 . ?
C21 C26 1.357(5) . ?
C21 C30 1.418(5) . ?
C21 H6 0.9500 . ?
O1 C17 1.421(4) . ?
O1 H41 0.8400 . ?
C36 C37 1.313(5) . ?
C36 C34 1.555(4) . ?
C19 H19 0.9800 . ?
C19 H20 0.9800 . ?
C19 H21 0.9800 . ?
C38 H22 0.9800 . ?
C38 H23 0.9800 . ?
C38 H24 0.9800 . ?
C22 C23 1.416(5) . ?
C22 C33 1.435(5) . ?
C22 C31 1.439(4) . ?
C37 H37 0.9500 . ?
C37 H38 0.9500 . ?
C23 C27 1.416(5) . ?
C23 C34 1.532(4) . ?
C39 H25 0.9800 . ?
C39 H26 0.9800 . ?
C39 H27 0.9800 . ?
O2 C35 1.419(4) . ?
O2 H42 0.8400 . ?
C17 H43 0.9900 . ?
C17 H44 0.9900 . ?
C18 H39 0.9500 . ?
C18 H40 0.9500 . ?
C35 C34 1.535(4) . ?
C35 H45 0.9900 . ?
C35 H46 0.9900 . ?
C13 C16 1.348(8) . ?
C13 H7 0.9500 . ?
C24 C42 1.349(6) . ?
C24 C32 1.408(6) . ?
C24 H8 0.9500 . ?
C25 C29 1.373(5) . ?
C25 C28 1.433(5) . ?
C25 C27 1.446(4) . ?
C14 C15 1.346(6) . ?
C14 H9 0.9500 . ?
C26 C27 1.425(5) . ?
C26 H10 0.9500 . ?
C28 C30 1.332(6) . ?
C28 H11 0.9500 . ?
C40 H28 0.9800 . ?
C40 H29 0.9800 . ?
C40 H30 0.9800 . ?
C20 H31 0.9800 . ?
C20 H32 0.9800 . ?
C20 H33 0.9800 . ?
C29 C31 1.381(5) . ?
C29 H12 0.9500 . ?
C15 C16 1.396(8) . ?
C15 H13 0.9500 . ?
C16 H14 0.9500 . ?
C30 H15 0.9500 . ?
C31 C42 1.430(6) . ?
C32 C33 1.365(6) . ?
C32 H16 0.9500 . ?
C33 H17 0.9500 . ?
C42 H18 0.9500 . ?
C41 H34 0.9800 . ?
C41 H35 0.9800 . ?
C41 H36 0.9800 . ?
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
C19 Si1 C11 C18 -167.2(3) . . . . ?
C41 Si1 C11 C18 -48.7(3) . . . . ?
C20 Si1 C11 C18 69.3(3) . . . . ?
C19 Si1 C11 C12 8.9(3) . . . . ?
C41 Si1 C11 C12 127.5(3) . . . . ?
C20 Si1 C11 C12 -114.6(3) . . . . ?
C5 C2 C3 C6 -174.9(3) . . . . ?
C4 C2 C3 C6 4.0(4) . . . . ?
C5 C2 C3 C12 4.3(4) . . . . ?
C4 C2 C3 C12 -176.9(3) . . . . ?
C7 C1 C4 C10 175.4(3) . . . . ?
C7 C1 C4 C2 -4.0(5) . . . . ?
C3 C2 C4 C1 2.1(4) . . . . ?
C5 C2 C4 C1 -178.9(3) . . . . ?
C3 C2 C4 C10 -177.2(3) . . . . ?
C5 C2 C4 C10 1.7(4) . . . . ?
C3 C2 C5 C8 177.5(3) . . . . ?
C4 C2 C5 C8 -1.4(4) . . . . ?
C18 C11 C12 C17 -5.0(4) . . . . ?
Si1 C11 C12 C17 179.1(2) . . . . ?
C18 C11 C12 C3 -134.2(3) . . . . ?
Si1 C11 C12 C3 49.9(4) . . . . ?
C6 C3 C12 C17 104.1(3) . . . . ?
C2 C3 C12 C17 -75.0(3) . . . . ?
C6 C3 C12 C11 -125.3(3) . . . . ?
C2 C3 C12 C11 55.6(4) . . . . ?
C2 C3 C6 C7 -8.3(4) . . . . ?
C12 C3 C6 C7 172.5(3) . . . . ?
C2 C3 C6 C14 172.0(3) . . . . ?
C12 C3 C6 C14 -7.1(4) . . . . ?
C4 C1 C7 C6 -0.4(5) . . . . ?
C4 C1 C7 C13 179.7(3) . . . . ?
C3 C6 C7 C1 6.6(5) . . . . ?
C14 C6 C7 C1 -173.7(3) . . . . ?
C3 C6 C7 C13 -173.5(3) . . . . ?
C14 C6 C7 C13 6.2(5) . . . . ?
C2 C5 C8 C9 0.2(5) . . . . ?
C5 C8 C9 C10 0.7(6) . . . . ?
C8 C9 C10 C4 -0.4(6) . . . . ?
C1 C4 C10 C9 179.8(3) . . . . ?
C2 C4 C10 C9 -0.9(5) . . . . ?
C38 Si2 C36 C37 108.5(3) . . . . ?
C39 Si2 C36 C37 -129.8(3) . . . . ?
C40 Si2 C36 C37 -12.1(4) . . . . ?
C38 Si2 C36 C34 -77.0(3) . . . . ?
C39 Si2 C36 C34 44.6(3) . . . . ?
C40 Si2 C36 C34 162.4(3) . . . . ?
C33 C22 C23 C27 176.5(3) . . . . ?
C31 C22 C23 C27 -3.1(4) . . . . ?
C33 C22 C23 C34 -3.7(4) . . . . ?
C31 C22 C23 C34 176.7(2) . . . . ?
C11 C12 C17 O1 174.0(2) . . . . ?
C3 C12 C17 O1 -56.0(3) . . . . ?
C1 C7 C13 C16 177.3(4) . . . . ?
C6 C7 C13 C16 -2.6(6) . . . . ?
C27 C23 C34 C35 -74.2(3) . . . . ?
C22 C23 C34 C35 106.0(3) . . . . ?
C27 C23 C34 C36 55.1(4) . . . . ?
C22 C23 C34 C36 -124.7(3) . . . . ?
O2 C35 C34 C23 -68.0(3) . . . . ?
O2 C35 C34 C36 162.8(3) . . . . ?
C37 C36 C34 C23 -127.1(4) . . . . ?
Si2 C36 C34 C23 58.6(4) . . . . ?
C37 C36 C34 C35 0.5(5) . . . . ?
Si2 C36 C34 C35 -173.8(2) . . . . ?
C3 C6 C14 C15 174.9(4) . . . . ?
C7 C6 C14 C15 -4.8(5) . . . . ?
C30 C21 C26 C27 -0.6(5) . . . . ?
C22 C23 C27 C26 -177.8(3) . . . . ?
C34 C23 C27 C26 2.4(4) . . . . ?
C22 C23 C27 C25 2.3(4) . . . . ?
C34 C23 C27 C25 -177.5(2) . . . . ?
C21 C26 C27 C23 -178.6(3) . . . . ?
C21 C26 C27 C25 1.4(4) . . . . ?
C29 C25 C27 C23 -0.4(4) . . . . ?
C28 C25 C27 C23 179.0(3) . . . . ?
C29 C25 C27 C26 179.7(3) . . . . ?
C28 C25 C27 C26 -1.0(4) . . . . ?
C29 C25 C28 C30 179.1(3) . . . . ?
C27 C25 C28 C30 -0.2(5) . . . . ?
C28 C25 C29 C31 180.0(3) . . . . ?
C27 C25 C29 C31 -0.7(5) . . . . ?
C6 C14 C15 C16 -0.4(7) . . . . ?
C7 C13 C16 C15 -2.7(7) . . . . ?
C14 C15 C16 C13 4.3(7) . . . . ?
C25 C28 C30 C21 1.1(5) . . . . ?
C26 C21 C30 C28 -0.7(5) . . . . ?
C25 C29 C31 C42 179.3(3) . . . . ?
C25 C29 C31 C22 -0.1(5) . . . . ?
C23 C22 C31 C29 2.0(4) . . . . ?
C33 C22 C31 C29 -177.6(3) . . . . ?
C23 C22 C31 C42 -177.4(3) . . . . ?
C33 C22 C31 C42 3.0(4) . . . . ?
C42 C24 C32 C33 1.0(6) . . . . ?
C24 C32 C33 C22 0.9(6) . . . . ?
C23 C22 C33 C32 177.6(3) . . . . ?
C31 C22 C33 C32 -2.8(5) . . . . ?
C32 C24 C42 C31 -0.8(6) . . . . ?
C29 C31 C42 C24 179.3(3) . . . . ?
C22 C31 C42 C24 -1.3(5) . . . . ?
