#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:33:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179021 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/19/4121967.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_4121967
loop_
_publ_author_name
'Fukazawa, Aiko'
'Oshima, Hiroya'
'Shimizu, Soji'
'Kobayashi, Nagao'
'Yamaguchi, Shigehiro'
_publ_section_title
;
 Dearomatization-induced transannular cyclization: synthesis of
 electron-accepting thiophene-s,s-dioxide-fused biphenylene.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8738
_journal_page_last               8745
_journal_paper_doi               10.1021/ja503499n
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C46 H67 N O4 S4 Si4'
_chemical_formula_weight         938.61
_chemical_name_common            cmpd5b
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                98.34(2)
_cell_angle_beta                 90.05(2)
_cell_angle_gamma                108.281(12)
_cell_formula_units_Z            2
_cell_length_a                   12.481(7)
_cell_length_b                   14.609(7)
_cell_length_c                   16.096(8)
_cell_measurement_reflns_used    10125
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.5050
_cell_measurement_theta_min      1.8838
_cell_volume                     2754(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18129
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.9162
_exptl_absorpt_process_details   'Jacobsen, R. (1998)  Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         9468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0873P)²+4.0812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1870
_reflns_number_gt                7568
_reflns_number_total             9468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja503499n_si_005.cif
_cod_data_source_block           ho-2so2b
_cod_depositor_comments
'Adding full bibliography for 4121966--4121969.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4121967
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
C1 C -1.0164(3) -0.1301(3) 0.5778(2) 0.0221(8) Uani 1 1 d .
C2 C -0.9130(3) -0.1284(3) 0.6162(2) 0.0214(8) Uani 1 1 d .
C3 C -0.9305(3) -0.2038(3) 0.6688(2) 0.0213(8) Uani 1 1 d .
H3 H -0.8694 -0.2119 0.6989 0.026 Uiso 1 1 calc R
C4 C -1.0382(3) -0.2624(3) 0.6732(2) 0.0223(8) Uani 1 1 d .
S1 S -1.12745(7) -0.22465(7) 0.61015(6) 0.0211(2) Uani 1 1 d .
O1 O -1.1790(2) -0.2987(2) 0.53988(18) 0.0331(7) Uani 1 1 d .
O2 O -1.2005(2) -0.1835(2) 0.66186(18) 0.0296(6) Uani 1 1 d .
C5 C -0.8142(3) 0.0204(3) 0.5553(2) 0.0224(8) Uani 1 1 d .
C6 C -0.8125(3) -0.0537(3) 0.6055(2) 0.0217(8) Uani 1 1 d .
C7 C -0.7011(3) -0.0359(3) 0.6407(2) 0.0237(8) Uani 1 1 d .
H7 H -0.6837 -0.0769 0.6757 0.028 Uiso 1 1 calc R
C8 C -0.6218(3) 0.0452(3) 0.6198(3) 0.0266(9) Uani 1 1 d .
S2 S -0.68167(8) 0.10498(7) 0.55509(6) 0.0252(2) Uani 1 1 d .
C9 C -1.0177(3) -0.0598(3) 0.5307(2) 0.0210(8) Uani 1 1 d .
C10 C -0.9163(3) 0.0151(3) 0.5193(2) 0.0226(8) Uani 1 1 d .
Si1 Si -1.09051(9) -0.36086(8) 0.74158(7) 0.0233(2) Uani 1 1 d .
C11 C -1.2084(4) -0.3368(3) 0.8019(3) 0.0334(10) Uani 1 1 d .
H11 H -1.2381 -0.3877 0.8371 0.050 Uiso 1 1 calc R
H11A H -1.2687 -0.3369 0.7628 0.050 Uiso 1 1 calc R
H11B H -1.1806 -0.2731 0.8377 0.050 Uiso 1 1 calc R
C12 C -0.9698(4) -0.3472(3) 0.8142(3) 0.0366(10) Uani 1 1 d .
H12 H -0.9435 -0.2804 0.8448 0.055 Uiso 1 1 calc R
H12A H -0.9082 -0.3604 0.7820 0.055 Uiso 1 1 calc R
H12B H -0.9936 -0.3934 0.8542 0.055 Uiso 1 1 calc R
C13 C -1.1377(3) -0.4854(3) 0.6735(3) 0.0298(9) Uani 1 1 d .
C14 C -1.0557(4) -0.4887(4) 0.6015(3) 0.0488(13) Uani 1 1 d .
H14 H -0.9780 -0.4685 0.6252 0.073 Uiso 1 1 calc R
H14A H -1.0619 -0.4444 0.5628 0.073 Uiso 1 1 calc R
H14B H -1.0755 -0.5553 0.5709 0.073 Uiso 1 1 calc R
C15 C -1.1378(5) -0.5630(3) 0.7280(4) 0.0537(14) Uani 1 1 d .
H15 H -1.1868 -0.5591 0.7750 0.081 Uiso 1 1 calc R
H15A H -1.0607 -0.5518 0.7498 0.081 Uiso 1 1 calc R
H15B H -1.1659 -0.6278 0.6940 0.081 Uiso 1 1 calc R
C16 C -1.2575(4) -0.5098(3) 0.6334(3) 0.0375(10) Uani 1 1 d .
H16 H -1.2799 -0.5753 0.6004 0.056 Uiso 1 1 calc R
H16A H -1.2580 -0.4620 0.5966 0.056 Uiso 1 1 calc R
H16B H -1.3108 -0.5075 0.6777 0.056 Uiso 1 1 calc R
Si2 Si -0.46879(9) 0.09428(8) 0.65671(8) 0.0291(3) Uani 1 1 d .
C17 C -0.4230(4) -0.0145(4) 0.6637(3) 0.0414(11) Uani 1 1 d .
H17 H -0.4388 -0.0574 0.6093 0.062 Uiso 1 1 calc R
H17A H -0.4645 -0.0499 0.7070 0.062 Uiso 1 1 calc R
H17B H -0.3418 0.0068 0.6783 0.062 Uiso 1 1 calc R
C18 C -0.3875(4) 0.1657(4) 0.5771(3) 0.0446(12) Uani 1 1 d .
H18 H -0.3081 0.1947 0.5970 0.067 Uiso 1 1 calc R
H18A H -0.4189 0.2176 0.5689 0.067 Uiso 1 1 calc R
H18B H -0.3929 0.1224 0.5237 0.067 Uiso 1 1 calc R
C19 C -0.4575(4) 0.1722(3) 0.7631(3) 0.0362(10) Uani 1 1 d .
C20 C -0.5411(4) 0.1173(4) 0.8224(3) 0.0467(12) Uani 1 1 d .
H20 H -0.5260 0.0566 0.8285 0.070 Uiso 1 1 calc R
H20A H -0.6184 0.1020 0.7992 0.070 Uiso 1 1 calc R
H20B H -0.5324 0.1581 0.8776 0.070 Uiso 1 1 calc R
C21 C -0.3367(4) 0.1980(4) 0.8015(4) 0.0495(13) Uani 1 1 d .
H21 H -0.3284 0.2425 0.8546 0.074 Uiso 1 1 calc R
H21A H -0.2823 0.2296 0.7623 0.074 Uiso 1 1 calc R
H21B H -0.3225 0.1383 0.8120 0.074 Uiso 1 1 calc R
C22 C -0.4822(4) 0.2671(4) 0.7535(4) 0.0478(12) Uani 1 1 d .
H22 H -0.5594 0.2512 0.7298 0.072 Uiso 1 1 calc R
H22A H -0.4286 0.3028 0.7158 0.072 Uiso 1 1 calc R
H22B H -0.4744 0.3076 0.8087 0.072 Uiso 1 1 calc R
C23 C -0.5168(3) -0.1288(3) 0.8867(2) 0.0209(8) Uani 1 1 d .
C24 C -0.4138(3) -0.1274(3) 0.8490(2) 0.0189(7) Uani 1 1 d .
C25 C -0.4318(3) -0.2029(3) 0.7756(2) 0.0204(8) Uani 1 1 d .
H25 H -0.3708 -0.2114 0.7435 0.024 Uiso 1 1 calc R
C26 C -0.5397(3) -0.2603(3) 0.7555(2) 0.0214(8) Uani 1 1 d .
S3 S -0.62855(7) -0.22280(7) 0.82904(6) 0.0200(2) Uani 1 1 d .
O3 O -0.6816(2) -0.2974(2) 0.87904(18) 0.0323(7) Uani 1 1 d .
O4 O -0.7009(2) -0.1804(2) 0.78869(17) 0.0294(6) Uani 1 1 d .
C27 C -0.3148(3) 0.0196(3) 0.9498(2) 0.0185(7) Uani 1 1 d .
C28 C -0.3130(3) -0.0541(3) 0.8799(2) 0.0193(7) Uani 1 1 d .
C29 C -0.2013(3) -0.0359(3) 0.8491(2) 0.0211(8) Uani 1 1 d .
H29 H -0.1841 -0.0767 0.8031 0.025 Uiso 1 1 calc R
C30 C -0.1227(3) 0.0439(3) 0.8911(2) 0.0230(8) Uani 1 1 d .
S4 S -0.18155(8) 0.10402(7) 0.97256(6) 0.0228(2) Uani 1 1 d .
C31 C -0.5172(3) -0.0591(3) 0.9529(2) 0.0205(8) Uani 1 1 d .
C32 C -0.4163(3) 0.0151(3) 0.9850(2) 0.0193(7) Uani 1 1 d .
Si3 Si -0.59311(9) -0.35854(8) 0.66090(7) 0.0269(3) Uani 1 1 d .
C33 C -0.4738(4) -0.3406(4) 0.5887(3) 0.0463(13) Uani 1 1 d .
H33 H -0.4983 -0.3862 0.5363 0.069 Uiso 1 1 calc R
H33A H -0.4100 -0.3525 0.6156 0.069 Uiso 1 1 calc R
H33B H -0.4506 -0.2735 0.5765 0.069 Uiso 1 1 calc R
C34 C -0.7163(4) -0.3380(4) 0.6100(3) 0.0403(11) Uani 1 1 d .
H34 H -0.6908 -0.2770 0.5864 0.061 Uiso 1 1 calc R
H34A H -0.7721 -0.3338 0.6520 0.061 Uiso 1 1 calc R
H34B H -0.7508 -0.3924 0.5650 0.061 Uiso 1 1 calc R
C35 C -0.6337(4) -0.4831(3) 0.6957(3) 0.0359(10) Uani 1 1 d .
C36 C -0.5476(5) -0.4847(4) 0.7638(4) 0.0573(15) Uani 1 1 d .
H36 H -0.5647 -0.5512 0.7768 0.086 Uiso 1 1 calc R
H36A H -0.5522 -0.4407 0.8147 0.086 Uiso 1 1 calc R
H36B H -0.4712 -0.4634 0.7432 0.086 Uiso 1 1 calc R
C37 C -0.6354(6) -0.5610(4) 0.6211(4) 0.0683(18) Uani 1 1 d .
H37 H -0.6512 -0.6244 0.6403 0.103 Uiso 1 1 calc R
H37A H -0.5618 -0.5441 0.5956 0.103 Uiso 1 1 calc R
H37B H -0.6943 -0.5645 0.5793 0.103 Uiso 1 1 calc R
C38 C -0.7515(4) -0.5083(4) 0.7326(4) 0.0489(13) Uani 1 1 d .
H38 H -0.8084 -0.5128 0.6888 0.073 Uiso 1 1 calc R
H38A H -0.7523 -0.4572 0.7791 0.073 Uiso 1 1 calc R
H38B H -0.7689 -0.5709 0.7534 0.073 Uiso 1 1 calc R
Si4 Si 0.03129(9) 0.09274(8) 0.86801(7) 0.0253(3) Uani 1 1 d .
C39 C 0.1120(4) 0.1639(4) 0.9668(3) 0.0397(11) Uani 1 1 d .
H39 H 0.1918 0.1920 0.9551 0.060 Uiso 1 1 calc R
H39A H 0.1053 0.1207 1.0090 0.060 Uiso 1 1 calc R
H39B H 0.0813 0.2165 0.9880 0.060 Uiso 1 1 calc R
C40 C 0.0760(4) -0.0166(3) 0.8330(3) 0.0355(10) Uani 1 1 d .
H40 H 0.0326 -0.0533 0.7813 0.053 Uiso 1 1 calc R
H40A H 0.0621 -0.0583 0.8770 0.053 Uiso 1 1 calc R
H40B H 0.1567 0.0042 0.8223 0.053 Uiso 1 1 calc R
C41 C 0.0438(3) 0.1702(3) 0.7822(3) 0.0331(10) Uani 1 1 d .
C42 C 0.1655(4) 0.1993(4) 0.7534(4) 0.0495(13) Uani 1 1 d .
H42 H 0.1859 0.1405 0.7343 0.074 Uiso 1 1 calc R
H42A H 0.2170 0.2391 0.8004 0.074 Uiso 1 1 calc R
H42B H 0.1711 0.2371 0.7070 0.074 Uiso 1 1 calc R
C43 C -0.0365(5) 0.1126(4) 0.7066(3) 0.0488(13) Uani 1 1 d .
H43 H -0.1148 0.0978 0.7233 0.073 Uiso 1 1 calc R
H43A H -0.0206 0.0515 0.6876 0.073 Uiso 1 1 calc R
H43B H -0.0251 0.1516 0.6608 0.073 Uiso 1 1 calc R
C44 C 0.0139(4) 0.2625(4) 0.8130(3) 0.0440(12) Uani 1 1 d .
H44 H 0.0182 0.3000 0.7666 0.066 Uiso 1 1 calc R
H44A H 0.0672 0.3021 0.8590 0.066 Uiso 1 1 calc R
H44B H -0.0630 0.2447 0.8330 0.066 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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_3
C9 C1 C2 119.9(3) .
C9 C1 S1 131.1(3) .
C2 C1 S1 108.8(3) .
C6 C2 C1 119.6(3) .
C6 C2 C3 128.7(3) .
C1 C2 C3 111.5(3) .
C4 C3 C2 116.9(3) .
C3 C4 S1 108.4(3) .
C3 C4 Si1 127.4(3) .
S1 C4 Si1 124.1(2) .
O1 S1 O2 117.63(18) .
O1 S1 C1 110.80(18) .
O2 S1 C1 109.67(18) .
O1 S1 C4 111.49(18) .
O2 S1 C4 110.48(17) .
C1 S1 C4 94.33(18) .
C10 C5 C6 117.7(3) .
C10 C5 S2 131.2(3) .
C6 C5 S2 111.0(3) .
C2 C6 C7 128.8(3) .
C2 C6 C5 120.3(3) .
C7 C6 C5 110.8(3) .
C8 C7 C6 114.4(3) .
C7 C8 S2 111.3(3) .
C7 C8 Si2 126.8(3) .
S2 C8 Si2 121.9(2) .
C5 S2 C8 92.46(18) .
C1 C9 C10 120.7(3) .
C1 C9 C10 149.0(4) 2_356
C10 C9 C10 90.2(3) 2_356
C5 C10 C9 121.8(3) .
C5 C10 C9 148.3(4) 2_356
C9 C10 C9 89.8(3) 2_356
C12 Si1 C11 110.0(2) .
C12 Si1 C4 105.70(19) .
C11 Si1 C4 107.90(18) .
C12 Si1 C13 111.6(2) .
C11 Si1 C13 111.61(19) .
C4 Si1 C13 109.83(18) .
C15 C13 C16 108.6(4) .
C15 C13 C14 109.3(4) .
C16 C13 C14 107.9(4) .
C15 C13 Si1 109.0(3) .
C16 C13 Si1 111.8(3) .
C14 C13 Si1 110.2(3) .
C17 Si2 C18 110.4(2) .
C17 Si2 C8 106.0(2) .
C18 Si2 C8 108.6(2) .
C17 Si2 C19 111.5(2) .
C18 Si2 C19 112.0(2) .
C8 Si2 C19 108.2(2) .
C20 C19 C21 108.9(4) .
C20 C19 C22 109.1(4) .
C21 C19 C22 109.0(4) .
C20 C19 Si2 110.7(3) .
C21 C19 Si2 108.9(4) .
C22 C19 Si2 110.1(3) .
C31 C23 C24 119.7(3) .
C31 C23 S3 131.2(3) .
C24 C23 S3 108.9(3) .
C28 C24 C23 119.7(3) .
C28 C24 C25 128.5(3) .
C23 C24 C25 111.6(3) .
C26 C25 C24 116.7(3) .
C25 C26 S3 108.6(3) .
C25 C26 Si3 127.4(3) .
S3 C26 Si3 123.9(2) .
O3 S3 O4 117.26(18) .
O3 S3 C23 111.30(18) .
O4 S3 C23 109.37(18) .
O3 S3 C26 111.87(18) .
O4 S3 C26 110.39(17) .
C23 S3 C26 94.27(18) .
C32 C27 C28 118.4(3) .
C32 C27 S4 130.8(3) .
C28 C27 S4 110.8(3) .
C24 C28 C29 129.1(3) .
C24 C28 C27 119.9(3) .
C29 C28 C27 110.9(3) .
C30 C29 C28 114.5(3) .
C29 C30 S4 111.6(3) .
C29 C30 Si4 127.0(3) .
S4 C30 Si4 121.4(2) .
C27 S4 C30 92.20(18) .
C23 C31 C32 121.3(3) .
C23 C31 C32 148.4(3) 2_457
C32 C31 C32 90.2(3) 2_457
C27 C32 C31 120.9(3) .
C27 C32 C31 149.2(3) 2_457
C31 C32 C31 89.8(3) 2_457
C33 Si3 C34 110.0(2) .
C33 Si3 C26 105.47(19) .
C34 Si3 C26 108.25(19) .
C33 Si3 C35 111.9(2) .
C34 Si3 C35 111.5(2) .
C26 Si3 C35 109.52(19) .
C37 C35 C38 108.8(4) .
C37 C35 C36 108.6(4) .
C38 C35 C36 108.3(4) .
C37 C35 Si3 110.0(4) .
C38 C35 Si3 110.8(3) .
C36 C35 Si3 110.3(3) .
C40 Si4 C39 110.5(2) .
C40 Si4 C41 111.5(2) .
C39 Si4 C41 112.1(2) .
C40 Si4 C30 105.73(19) .
C39 Si4 C30 108.63(19) .
C41 Si4 C30 108.14(18) .
C44 C41 C42 108.8(4) .
C44 C41 C43 108.4(4) .
C42 C41 C43 108.8(4) .
C44 C41 Si4 111.2(3) .
C42 C41 Si4 109.5(3) .
C43 C41 Si4 110.2(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.366(5) .
C1 C2 1.422(5) .
C1 S1 1.763(4) .
C2 C6 1.411(5) .
C2 C3 1.449(5) .
C3 C4 1.356(5) .
C4 S1 1.767(4) .
C4 Si1 1.891(4) .
S1 O1 1.439(3) .
S1 O2 1.444(3) .
C5 C10 1.375(5) .
C5 C6 1.446(5) .
C5 S2 1.727(4) .
C6 C7 1.432(5) .
C7 C8 1.371(5) .
C8 S2 1.754(4) .
C8 Si2 1.878(4) .
C9 C10 1.422(5) .
C9 C10 1.497(5) 2_356
C10 C9 1.497(5) 2_356
Si1 C12 1.849(4) .
Si1 C11 1.860(4) .
Si1 C13 1.898(4) .
C13 C15 1.530(6) .
C13 C16 1.542(6) .
C13 C14 1.553(6) .
Si2 C17 1.866(5) .
Si2 C18 1.867(5) .
Si2 C19 1.893(5) .
C19 C20 1.530(7) .
C19 C21 1.540(6) .
C19 C22 1.540(6) .
C23 C31 1.363(5) .
C23 C24 1.418(5) .
C23 S3 1.766(4) .
C24 C28 1.406(5) .
C24 C25 1.459(5) .
C25 C26 1.354(5) .
C26 S3 1.768(4) .
C26 Si3 1.894(4) .
S3 O3 1.441(3) .
S3 O4 1.445(3) .
C27 C32 1.375(5) .
C27 C28 1.446(5) .
C27 S4 1.733(4) .
C28 C29 1.437(5) .
C29 C30 1.354(5) .
C30 S4 1.762(4) .
C30 Si4 1.886(4) .
C31 C32 1.417(5) .
C31 C32 1.500(5) 2_457
C32 C31 1.500(5) 2_457
Si3 C33 1.866(5) .
Si3 C34 1.867(5) .
Si3 C35 1.897(5) .
C35 C37 1.526(6) .
C35 C38 1.542(6) .
C35 C36 1.542(7) .
Si4 C40 1.866(4) .
Si4 C39 1.867(5) .
Si4 C41 1.885(5) .
C41 C44 1.525(6) .
C41 C42 1.535(6) .
C41 C43 1.537(6) .
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_4
C9 C1 C2 C6 0.1(6) . .
S1 C1 C2 C6 -174.9(3) . .
C9 C1 C2 C3 175.3(3) . .
S1 C1 C2 C3 0.3(4) . .
C6 C2 C3 C4 174.7(4) . .
C1 C2 C3 C4 0.1(5) . .
C2 C3 C4 S1 -0.5(4) . .
C2 C3 C4 Si1 -175.2(3) . .
C9 C1 S1 O1 70.4(4) . .
C2 C1 S1 O1 -115.5(3) . .
C9 C1 S1 O2 -61.1(4) . .
C2 C1 S1 O2 113.0(3) . .
C9 C1 S1 C4 -174.7(4) . .
C2 C1 S1 C4 -0.5(3) . .
C3 C4 S1 O1 114.9(3) . .
Si1 C4 S1 O1 -70.1(3) . .
C3 C4 S1 O2 -112.3(3) . .
Si1 C4 S1 O2 62.7(3) . .
C3 C4 S1 C1 0.6(3) . .
Si1 C4 S1 C1 175.5(2) . .
C1 C2 C6 C7 177.4(4) . .
C3 C2 C6 C7 3.1(7) . .
C1 C2 C6 C5 -0.3(5) . .
C3 C2 C6 C5 -174.6(4) . .
C10 C5 C6 C2 0.1(5) . .
S2 C5 C6 C2 178.0(3) . .
C10 C5 C6 C7 -178.0(4) . .
S2 C5 C6 C7 -0.1(4) . .
C2 C6 C7 C8 -178.0(4) . .
C5 C6 C7 C8 -0.2(5) . .
C6 C7 C8 S2 0.3(5) . .
C6 C7 C8 Si2 177.8(3) . .
C10 C5 S2 C8 177.7(4) . .
C6 C5 S2 C8 0.2(3) . .
C7 C8 S2 C5 -0.3(3) . .
Si2 C8 S2 C5 -177.9(3) . .
C2 C1 C9 C10 0.4(6) . .
S1 C1 C9 C10 174.0(3) . .
C2 C1 C9 C10 -175.7(6) . 2_356
S1 C1 C9 C10 -2.1(9) . 2_356
C6 C5 C10 C9 0.3(6) . .
S2 C5 C10 C9 -177.0(3) . .
C6 C5 C10 C9 175.4(6) . 2_356
S2 C5 C10 C9 -2.0(9) . 2_356
C1 C9 C10 C5 -0.6(6) . .
C10 C9 C10 C5 177.4(5) 2_356 .
C1 C9 C10 C9 -178.0(5) . 2_356
C10 C9 C10 C9 0.0 2_356 2_356
C3 C4 Si1 C12 9.3(4) . .
S1 C4 Si1 C12 -164.7(3) . .
C3 C4 Si1 C11 126.9(4) . .
S1 C4 Si1 C11 -47.1(3) . .
C3 C4 Si1 C13 -111.2(4) . .
S1 C4 Si1 C13 74.8(3) . .
C12 Si1 C13 C15 42.4(4) . .
C11 Si1 C13 C15 -81.1(4) . .
C4 Si1 C13 C15 159.3(3) . .
C12 Si1 C13 C16 162.5(3) . .
C11 Si1 C13 C16 39.0(4) . .
C4 Si1 C13 C16 -80.7(3) . .
C12 Si1 C13 C14 -77.5(4) . .
C11 Si1 C13 C14 159.0(3) . .
C4 Si1 C13 C14 39.4(4) . .
C7 C8 Si2 C17 36.0(4) . .
S2 C8 Si2 C17 -146.8(3) . .
C7 C8 Si2 C18 154.6(4) . .
S2 C8 Si2 C18 -28.1(3) . .
C7 C8 Si2 C19 -83.7(4) . .
S2 C8 Si2 C19 93.5(3) . .
C17 Si2 C19 C20 -65.9(4) . .
C18 Si2 C19 C20 169.8(3) . .
C8 Si2 C19 C20 50.2(4) . .
C17 Si2 C19 C21 53.8(4) . .
C18 Si2 C19 C21 -70.4(4) . .
C8 Si2 C19 C21 170.0(3) . .
C17 Si2 C19 C22 173.3(3) . .
C18 Si2 C19 C22 49.1(4) . .
C8 Si2 C19 C22 -70.5(3) . .
C31 C23 C24 C28 -0.2(5) . .
S3 C23 C24 C28 175.4(3) . .
C31 C23 C24 C25 -175.7(3) . .
S3 C23 C24 C25 -0.1(4) . .
C28 C24 C25 C26 -174.9(4) . .
C23 C24 C25 C26 0.1(5) . .
C24 C25 C26 S3 0.0(4) . .
C24 C25 C26 Si3 175.5(3) . .
C31 C23 S3 O3 -69.5(4) . .
C24 C23 S3 O3 115.6(3) . .
C31 C23 S3 O4 61.7(4) . .
C24 C23 S3 O4 -113.2(3) . .
C31 C23 S3 C26 175.0(4) . .
C24 C23 S3 C26 0.1(3) . .
C25 C26 S3 O3 -115.1(3) . .
Si3 C26 S3 O3 69.2(3) . .
C25 C26 S3 O4 112.4(3) . .
Si3 C26 S3 O4 -63.3(3) . .
C25 C26 S3 C23 -0.1(3) . .
Si3 C26 S3 C23 -175.8(2) . .
C23 C24 C28 C29 -176.6(4) . .
C25 C24 C28 C29 -2.0(6) . .
C23 C24 C28 C27 -0.1(5) . .
C25 C24 C28 C27 174.5(3) . .
C32 C27 C28 C24 0.7(5) . .
S4 C27 C28 C24 -177.3(3) . .
C32 C27 C28 C29 177.8(3) . .
S4 C27 C28 C29 -0.3(4) . .
C24 C28 C29 C30 177.1(4) . .
C27 C28 C29 C30 0.4(5) . .
C28 C29 C30 S4 -0.3(4) . .
C28 C29 C30 Si4 -178.6(3) . .
C32 C27 S4 C30 -177.6(4) . .
C28 C27 S4 C30 0.1(3) . .
C29 C30 S4 C27 0.1(3) . .
Si4 C30 S4 C27 178.5(2) . .
C24 C23 C31 C32 0.0(6) . .
S3 C23 C31 C32 -174.4(3) . .
C24 C23 C31 C32 175.8(5) . 2_457
S3 C23 C31 C32 1.3(9) . 2_457
C28 C27 C32 C31 -0.9(5) . .
S4 C27 C32 C31 176.7(3) . .
C28 C27 C32 C31 -175.5(5) . 2_457
S4 C27 C32 C31 2.1(9) . 2_457
C23 C31 C32 C27 0.5(6) . .
C32 C31 C32 C27 -177.3(4) 2_457 .
C23 C31 C32 C31 177.8(5) . 2_457
C32 C31 C32 C31 0.000(1) 2_457 2_457
C25 C26 Si3 C33 -12.8(4) . .
S3 C26 Si3 C33 162.1(3) . .
C25 C26 Si3 C34 -130.5(4) . .
S3 C26 Si3 C34 44.3(3) . .
C25 C26 Si3 C35 107.8(4) . .
S3 C26 Si3 C35 -77.4(3) . .
C33 Si3 C35 C37 -42.9(4) . .
C34 Si3 C35 C37 80.7(4) . .
C26 Si3 C35 C37 -159.5(4) . .
C33 Si3 C35 C38 -163.3(3) . .
C34 Si3 C35 C38 -39.6(4) . .
C26 Si3 C35 C38 80.2(4) . .
C33 Si3 C35 C36 76.9(4) . .
C34 Si3 C35 C36 -159.5(3) . .
C26 Si3 C35 C36 -39.7(4) . .
C29 C30 Si4 C40 -36.0(4) . .
S4 C30 Si4 C40 145.8(2) . .
C29 C30 Si4 C39 -154.7(4) . .
S4 C30 Si4 C39 27.2(3) . .
C29 C30 Si4 C41 83.5(4) . .
S4 C30 Si4 C41 -94.6(3) . .
C40 Si4 C41 C44 -176.6(3) . .
C39 Si4 C41 C44 -52.1(4) . .
C30 Si4 C41 C44 67.6(3) . .
C40 Si4 C41 C42 -56.3(4) . .
C39 Si4 C41 C42 68.1(4) . .
C30 Si4 C41 C42 -172.2(3) . .
C40 Si4 C41 C43 63.2(4) . .
C39 Si4 C41 C43 -172.3(3) . .
C30 Si4 C41 C43 -52.6(4) . .
