#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:56:57 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126553.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_7126553
loop_
_publ_author_name
'Tani, Yosuke'
'Komura, Mao'
'Ogawa, Takuji'
_publ_section_title
;
 Mechanoresponsive turn-on phosphorescence by a desymmetrization approach.
;
_journal_issue                   50
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6810
_journal_page_last               6813
_journal_paper_doi               10.1039/d0cc01949f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C28 H45 Br O2 S2 Si2'
_chemical_formula_weight         613.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-26 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.260(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3126(17)
_cell_length_b                   9.5050(12)
_cell_length_c                   27.815(4)
_cell_measurement_reflns_used    3967
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0485
_cell_volume                     3252.7(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            14053
_diffrn_reflns_point_group_measured_fraction_full 0.851
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         3.048
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8842
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 1592 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.134(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6099
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0694P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.636
_reflns_Friedel_fraction_full    0.704
_reflns_Friedel_fraction_max     0.635
_reflns_number_gt                4621
_reflns_number_total             6099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01949f2.cif
_cod_data_source_block           mk251h
_cod_depositor_comments
'Adding full bibliography for 7126544--7126553.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7126553
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.689
_shelx_estimated_absorpt_t_max   0.865
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6891(5) 0.2393(8) 0.6750(2) 0.108(2) Uani 1 1 d . . . . .
C1 C 0.6222(5) 0.1854(7) 0.7012(3) 0.0581(19) Uani 1 1 d . . . . .
C2 C 0.5159(5) 0.1398(6) 0.6825(2) 0.0442(15) Uani 1 1 d . . . . .
C3 C 0.4454(5) 0.0447(6) 0.7008(2) 0.0480(15) Uani 1 1 d . . . . .
H1 H 0.459371 -0.004690 0.729640 0.058 Uiso 0.337(3) 1 calc R U P A 1
C4 C 0.3501(5) 0.0282(7) 0.6721(2) 0.0485(15) Uani 1 1 d . . . . .
H2 H 0.294801 -0.035412 0.679633 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3443(4) 0.1113(6) 0.6328(2) 0.0378(14) Uani 1 1 d . . . . .
S1 S 0.46266(12) 0.20483(17) 0.62929(6) 0.0520(4) Uani 1 1 d . . . . .
Br1 Br 0.47643(8) -0.06759(14) 0.75328(4) 0.0714(5) Uani 0.663(3) 1 d . . P A 2
O2 O 0.5831(5) 0.2481(8) 0.7803(3) 0.126(3) Uani 1 1 d . . . . .
C6 C 0.6474(6) 0.1897(7) 0.7561(3) 0.063(2) Uani 1 1 d . . . . .
C7 C 0.7525(4) 0.1383(6) 0.7739(2) 0.0421(14) Uani 1 1 d . . . . .
C8 C 0.8245(5) 0.0505(8) 0.7540(2) 0.0568(18) Uani 1 1 d . . . . .
H3 H 0.813200 0.008874 0.723548 0.068 Uiso 0.337(3) 1 calc R U P A 2
C9 C 0.9190(5) 0.0278(7) 0.7840(2) 0.0550(17) Uani 1 1 d . . . . .
H4 H 0.976161 -0.031255 0.775182 0.066 Uiso 1 1 calc R U . . .
C10 C 0.9198(4) 0.0990(6) 0.8267(2) 0.0372(13) Uani 1 1 d . . . . .
S2 S 0.80075(11) 0.19281(17) 0.83035(6) 0.0503(4) Uani 1 1 d . . . . .
Br2 Br 0.79143(18) -0.0586(3) 0.70460(8) 0.0825(12) Uani 0.337(3) 1 d . . P A 1
Si1 Si 0.23328(11) 0.11706(16) 0.58375(5) 0.0355(4) Uani 1 1 d . . . . .
C11 C 0.2381(5) 0.2973(6) 0.5545(3) 0.061(2) Uani 1 1 d . . . . .
H5 H 0.315377 0.313812 0.547577 0.073 Uiso 1 1 calc R U . . .
C12 C 0.2669(5) -0.0203(7) 0.5377(2) 0.0477(16) Uani 1 1 d . . . . .
H6 H 0.209398 -0.015894 0.511849 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1031(5) 0.0703(7) 0.6127(2) 0.0457(14) Uani 1 1 d . . . . .
H7 H 0.113790 -0.025575 0.625960 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2059(7) 0.4169(8) 0.5867(4) 0.102(3) Uani 1 1 d . . . . .
H8 H 0.215500 0.505599 0.570141 0.152 Uiso 1 1 calc R U . . .
H9 H 0.251284 0.415579 0.616001 0.152 Uiso 1 1 calc R U . . .
H10 H 0.130359 0.406287 0.594600 0.152 Uiso 1 1 calc R U . . .
C15 C 0.1760(7) 0.3010(10) 0.5055(3) 0.094(3) Uani 1 1 d . . . . .
H11 H 0.099591 0.282474 0.509941 0.140 Uiso 1 1 calc R U . . .
H12 H 0.205082 0.229729 0.484562 0.140 Uiso 1 1 calc R U . . .
H13 H 0.184140 0.392967 0.490951 0.140 Uiso 1 1 calc R U . . .
C16 C 0.3751(5) 0.0065(11) 0.5143(3) 0.079(2) Uani 1 1 d . . . . .
H14 H 0.433062 0.009094 0.538994 0.118 Uiso 1 1 calc R U . . .
H15 H 0.372006 0.095826 0.497489 0.118 Uiso 1 1 calc R U . . .
H16 H 0.389054 -0.068398 0.491719 0.118 Uiso 1 1 calc R U . . .
C17 C 0.2643(7) -0.1699(7) 0.5591(3) 0.070(2) Uani 1 1 d . . . . .
H17 H 0.275501 -0.238294 0.533858 0.105 Uiso 1 1 calc R U . . .
H18 H 0.194344 -0.186351 0.572931 0.105 Uiso 1 1 calc R U . . .
H19 H 0.321451 -0.179296 0.583889 0.105 Uiso 1 1 calc R U . . .
C18 C 0.0071(5) 0.0595(9) 0.5755(3) 0.0632(19) Uani 1 1 d . . . . .
H20 H -0.057116 0.026896 0.591272 0.095 Uiso 1 1 calc R U . . .
H21 H 0.025185 -0.006486 0.550427 0.095 Uiso 1 1 calc R U . . .
H22 H -0.007185 0.151274 0.561341 0.095 Uiso 1 1 calc R U . . .
C19 C 0.0702(7) 0.1639(11) 0.6558(3) 0.090(3) Uani 1 1 d . . . . .
H23 H 0.043754 0.253911 0.643796 0.135 Uiso 1 1 calc R U . . .
H24 H 0.132918 0.178618 0.677378 0.135 Uiso 1 1 calc R U . . .
H25 H 0.013318 0.117292 0.672968 0.135 Uiso 1 1 calc R U . . .
Si2 Si 1.02825(10) 0.10084(16) 0.87617(5) 0.0347(4) Uani 1 1 d . . . . .
C20 C 1.1615(4) 0.0581(7) 0.8476(2) 0.0432(14) Uani 1 1 d . . . . .
H26 H 1.152297 -0.036486 0.833180 0.052 Uiso 1 1 calc R U . . .
C21 C 1.0226(6) 0.2733(7) 0.9087(3) 0.0550(17) Uani 1 1 d . . . . .
H27 H 0.945194 0.288289 0.915639 0.066 Uiso 1 1 calc R U . . .
C22 C 0.9950(5) -0.0421(7) 0.9197(2) 0.0473(15) Uani 1 1 d . . . . .
H28 H 1.051966 -0.037991 0.945783 0.057 Uiso 1 1 calc R U . . .
C23 C 1.1922(7) 0.1539(11) 0.8076(3) 0.087(3) Uani 1 1 d . . . . .
H29 H 1.205652 0.247675 0.820190 0.131 Uiso 1 1 calc R U . . .
H30 H 1.133411 0.157204 0.783345 0.131 Uiso 1 1 calc R U . . .
H31 H 1.257449 0.118696 0.793246 0.131 Uiso 1 1 calc R U . . .
C24 C 1.2549(5) 0.0454(8) 0.8852(3) 0.0573(17) Uani 1 1 d . . . . .
H32 H 1.320382 0.016420 0.869598 0.086 Uiso 1 1 calc R U . . .
H33 H 1.236595 -0.023974 0.909111 0.086 Uiso 1 1 calc R U . . .
H34 H 1.267157 0.135776 0.900689 0.086 Uiso 1 1 calc R U . . .
C25 C 1.0564(8) 0.4001(8) 0.8809(3) 0.091(3) Uani 1 1 d . . . . .
H35 H 1.032484 0.484649 0.896871 0.137 Uiso 1 1 calc R U . . .
H36 H 1.023728 0.396143 0.848621 0.137 Uiso 1 1 calc R U . . .
H37 H 1.134963 0.401416 0.879182 0.137 Uiso 1 1 calc R U . . .
C26 C 1.0846(7) 0.2766(10) 0.9578(3) 0.079(3) Uani 1 1 d . . . . .
H38 H 1.161311 0.260419 0.953269 0.119 Uiso 1 1 calc R U . . .
H39 H 1.056654 0.203679 0.978353 0.119 Uiso 1 1 calc R U . . .
H40 H 1.074964 0.367718 0.972737 0.119 Uiso 1 1 calc R U . . .
C27 C 0.8862(6) -0.0167(11) 0.9438(3) 0.080(3) Uani 1 1 d . . . . .
H41 H 0.827469 -0.017441 0.919505 0.120 Uiso 1 1 calc R U . . .
H42 H 0.888234 0.073805 0.959916 0.120 Uiso 1 1 calc R U . . .
H43 H 0.874441 -0.090450 0.967111 0.120 Uiso 1 1 calc R U . . .
C28 C 1.0000(7) -0.1908(7) 0.8986(3) 0.072(2) Uani 1 1 d . . . . .
H44 H 0.975049 -0.258085 0.921950 0.108 Uiso 1 1 calc R U . . .
H45 H 1.074369 -0.212535 0.890960 0.108 Uiso 1 1 calc R U . . .
H46 H 0.953903 -0.195897 0.869581 0.108 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 '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
O1 C1 C2 121.6(7) . . ?
O1 C1 C6 117.5(5) . . ?
C2 C1 C6 120.2(5) . . ?
C3 C2 C1 129.8(5) . . ?
C3 C2 S1 109.5(4) . . ?
C1 C2 S1 120.6(5) . . ?
C2 C3 C4 113.1(5) . . ?
C2 C3 Br1 124.4(4) . . ?
C4 C3 Br1 122.0(5) . . ?
C2 C3 H1 123.4 . . ?
C4 C3 H1 123.4 . . ?
C5 C4 C3 114.3(6) . . ?
C5 C4 H2 122.8 . . ?
C3 C4 H2 122.8 . . ?
C4 C5 S1 109.4(4) . . ?
C4 C5 Si1 127.9(4) . . ?
S1 C5 Si1 122.4(3) . . ?
C2 S1 C5 93.5(3) . . ?
O2 C6 C7 124.5(7) . . ?
O2 C6 C1 117.2(6) . . ?
C7 C6 C1 117.9(6) . . ?
C8 C7 C6 131.2(6) . . ?
C8 C7 S2 110.4(4) . . ?
C6 C7 S2 118.4(5) . . ?
C7 C8 C9 112.9(5) . . ?
C7 C8 Br2 123.3(4) . . ?
C9 C8 Br2 121.9(5) . . ?
C7 C8 H3 123.6 . . ?
C9 C8 H3 123.6 . . ?
C10 C9 C8 114.3(6) . . ?
C10 C9 H4 122.8 . . ?
C8 C9 H4 122.8 . . ?
C9 C10 S2 109.3(4) . . ?
C9 C10 Si2 128.4(4) . . ?
S2 C10 Si2 122.2(3) . . ?
C10 S2 C7 93.1(3) . . ?
C13 Si1 C12 110.0(3) . . ?
C13 Si1 C5 106.8(3) . . ?
C12 Si1 C5 107.3(3) . . ?
C13 Si1 C11 116.1(3) . . ?
C12 Si1 C11 108.8(3) . . ?
C5 Si1 C11 107.5(3) . . ?
C14 C11 C15 112.1(6) . . ?
C14 C11 Si1 114.3(6) . . ?
C15 C11 Si1 112.2(5) . . ?
C14 C11 H5 105.8 . . ?
C15 C11 H5 105.8 . . ?
Si1 C11 H5 105.8 . . ?
C16 C12 C17 110.5(6) . . ?
C16 C12 Si1 113.1(5) . . ?
C17 C12 Si1 111.6(4) . . ?
C16 C12 H6 107.1 . . ?
C17 C12 H6 107.1 . . ?
Si1 C12 H6 107.1 . . ?
C18 C13 C19 109.8(6) . . ?
C18 C13 Si1 111.8(4) . . ?
C19 C13 Si1 116.6(5) . . ?
C18 C13 H7 105.9 . . ?
C19 C13 H7 105.9 . . ?
Si1 C13 H7 105.9 . . ?
C11 C14 H8 109.5 . . ?
C11 C14 H9 109.5 . . ?
H8 C14 H9 109.5 . . ?
C11 C14 H10 109.5 . . ?
H8 C14 H10 109.5 . . ?
H9 C14 H10 109.5 . . ?
C11 C15 H11 109.5 . . ?
C11 C15 H12 109.5 . . ?
H11 C15 H12 109.5 . . ?
C11 C15 H13 109.5 . . ?
H11 C15 H13 109.5 . . ?
H12 C15 H13 109.5 . . ?
C12 C16 H14 109.5 . . ?
C12 C16 H15 109.5 . . ?
H14 C16 H15 109.5 . . ?
C12 C16 H16 109.5 . . ?
H14 C16 H16 109.5 . . ?
H15 C16 H16 109.5 . . ?
C12 C17 H17 109.5 . . ?
C12 C17 H18 109.5 . . ?
H17 C17 H18 109.5 . . ?
C12 C17 H19 109.5 . . ?
H17 C17 H19 109.5 . . ?
H18 C17 H19 109.5 . . ?
C13 C18 H20 109.5 . . ?
C13 C18 H21 109.5 . . ?
H20 C18 H21 109.5 . . ?
C13 C18 H22 109.5 . . ?
H20 C18 H22 109.5 . . ?
H21 C18 H22 109.5 . . ?
C13 C19 H23 109.5 . . ?
C13 C19 H24 109.5 . . ?
H23 C19 H24 109.5 . . ?
C13 C19 H25 109.5 . . ?
H23 C19 H25 109.5 . . ?
H24 C19 H25 109.5 . . ?
C22 Si2 C21 107.9(3) . . ?
C22 Si2 C10 107.4(3) . . ?
C21 Si2 C10 108.9(3) . . ?
C22 Si2 C20 109.3(3) . . ?
C21 Si2 C20 116.0(3) . . ?
C10 Si2 C20 107.1(2) . . ?
C23 C20 C24 110.6(6) . . ?
C23 C20 Si2 115.4(5) . . ?
C24 C20 Si2 111.8(4) . . ?
C23 C20 H26 106.1 . . ?
C24 C20 H26 106.1 . . ?
Si2 C20 H26 106.1 . . ?
C25 C21 C26 107.7(6) . . ?
C25 C21 Si2 115.9(6) . . ?
C26 C21 Si2 114.8(5) . . ?
C25 C21 H27 105.9 . . ?
C26 C21 H27 105.9 . . ?
Si2 C21 H27 105.9 . . ?
C28 C22 C27 111.1(6) . . ?
C28 C22 Si2 114.1(4) . . ?
C27 C22 Si2 112.5(5) . . ?
C28 C22 H28 106.2 . . ?
C27 C22 H28 106.2 . . ?
Si2 C22 H28 106.2 . . ?
C20 C23 H29 109.5 . . ?
C20 C23 H30 109.5 . . ?
H29 C23 H30 109.5 . . ?
C20 C23 H31 109.5 . . ?
H29 C23 H31 109.5 . . ?
H30 C23 H31 109.5 . . ?
C20 C24 H32 109.5 . . ?
C20 C24 H33 109.5 . . ?
H32 C24 H33 109.5 . . ?
C20 C24 H34 109.5 . . ?
H32 C24 H34 109.5 . . ?
H33 C24 H34 109.5 . . ?
C21 C25 H35 109.5 . . ?
C21 C25 H36 109.5 . . ?
H35 C25 H36 109.5 . . ?
C21 C25 H37 109.5 . . ?
H35 C25 H37 109.5 . . ?
H36 C25 H37 109.5 . . ?
C21 C26 H38 109.5 . . ?
C21 C26 H39 109.5 . . ?
H38 C26 H39 109.5 . . ?
C21 C26 H40 109.5 . . ?
H38 C26 H40 109.5 . . ?
H39 C26 H40 109.5 . . ?
C22 C27 H41 109.5 . . ?
C22 C27 H42 109.5 . . ?
H41 C27 H42 109.5 . . ?
C22 C27 H43 109.5 . . ?
H41 C27 H43 109.5 . . ?
H42 C27 H43 109.5 . . ?
C22 C28 H44 109.5 . . ?
C22 C28 H45 109.5 . . ?
H44 C28 H45 109.5 . . ?
C22 C28 H46 109.5 . . ?
H44 C28 H46 109.5 . . ?
H45 C28 H46 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
O1 C1 1.233(9) . ?
C1 C2 1.456(8) . ?
C1 C6 1.547(7) . ?
C2 C3 1.364(9) . ?
C2 S1 1.711(6) . ?
C3 C4 1.402(8) . ?
C3 Br1 1.837(6) . ?
C3 H1 0.9400 . ?
C4 C5 1.349(8) . ?
C4 H2 0.9400 . ?
C5 S1 1.713(6) . ?
C5 Si1 1.893(5) . ?
O2 C6 1.196(10) . ?
C6 C7 1.452(9) . ?
C7 C8 1.351(8) . ?
C7 S2 1.737(6) . ?
C8 C9 1.422(8) . ?
C8 Br2 1.757(7) . ?
C8 H3 0.9400 . ?
C9 C10 1.367(8) . ?
C9 H4 0.9400 . ?
C10 S2 1.722(5) . ?
C10 Si2 1.880(5) . ?
Si1 C13 1.875(6) . ?
Si1 C12 1.886(7) . ?
Si1 C11 1.899(6) . ?
C11 C14 1.510(12) . ?
C11 C15 1.537(10) . ?
C11 H5 0.9900 . ?
C12 C16 1.527(9) . ?
C12 C17 1.542(9) . ?
C12 H6 0.9900 . ?
C13 C18 1.545(8) . ?
C13 C19 1.558(10) . ?
C13 H7 0.9900 . ?
C14 H8 0.9700 . ?
C14 H9 0.9700 . ?
C14 H10 0.9700 . ?
C15 H11 0.9700 . ?
C15 H12 0.9700 . ?
C15 H13 0.9700 . ?
C16 H14 0.9700 . ?
C16 H15 0.9700 . ?
C16 H16 0.9700 . ?
C17 H17 0.9700 . ?
C17 H18 0.9700 . ?
C17 H19 0.9700 . ?
C18 H20 0.9700 . ?
C18 H21 0.9700 . ?
C18 H22 0.9700 . ?
C19 H23 0.9700 . ?
C19 H24 0.9700 . ?
C19 H25 0.9700 . ?
Si2 C22 1.876(7) . ?
Si2 C21 1.876(6) . ?
Si2 C20 1.895(5) . ?
C20 C23 1.499(11) . ?
C20 C24 1.527(8) . ?
C20 H26 0.9900 . ?
C21 C25 1.500(12) . ?
C21 C26 1.537(9) . ?
C21 H27 0.9900 . ?
C22 C28 1.533(9) . ?
C22 C27 1.540(10) . ?
C22 H28 0.9900 . ?
C23 H29 0.9700 . ?
C23 H30 0.9700 . ?
C23 H31 0.9700 . ?
C24 H32 0.9700 . ?
C24 H33 0.9700 . ?
C24 H34 0.9700 . ?
C25 H35 0.9700 . ?
C25 H36 0.9700 . ?
C25 H37 0.9700 . ?
C26 H38 0.9700 . ?
C26 H39 0.9700 . ?
C26 H40 0.9700 . ?
C27 H41 0.9700 . ?
C27 H42 0.9700 . ?
C27 H43 0.9700 . ?
C28 H44 0.9700 . ?
C28 H45 0.9700 . ?
C28 H46 0.9700 . ?
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
O1 C1 C2 C3 158.6(8) . . . . ?
C6 C1 C2 C3 -31.4(11) . . . . ?
O1 C1 C2 S1 -20.1(10) . . . . ?
C6 C1 C2 S1 149.9(6) . . . . ?
C1 C2 C3 C4 -179.7(7) . . . . ?
S1 C2 C3 C4 -1.0(7) . . . . ?
C1 C2 C3 Br1 -6.8(11) . . . . ?
S1 C2 C3 Br1 171.9(4) . . . . ?
C2 C3 C4 C5 -1.7(9) . . . . ?
Br1 C3 C4 C5 -174.7(5) . . . . ?
C3 C4 C5 S1 3.5(7) . . . . ?
C3 C4 C5 Si1 177.4(5) . . . . ?
C3 C2 S1 C5 2.5(5) . . . . ?
C1 C2 S1 C5 -178.6(6) . . . . ?
C4 C5 S1 C2 -3.4(5) . . . . ?
Si1 C5 S1 C2 -177.7(4) . . . . ?
O1 C1 C6 O2 120.6(6) . . . . ?
C2 C1 C6 O2 -49.8(11) . . . . ?
O1 C1 C6 C7 -52.0(11) . . . . ?
C2 C1 C6 C7 137.6(4) . . . . ?
O2 C6 C7 C8 166.7(9) . . . . ?
C1 C6 C7 C8 -21.3(12) . . . . ?
O2 C6 C7 S2 -12.8(11) . . . . ?
C1 C6 C7 S2 159.2(5) . . . . ?
C6 C7 C8 C9 179.9(8) . . . . ?
S2 C7 C8 C9 -0.5(8) . . . . ?
C6 C7 C8 Br2 -15.6(12) . . . . ?
S2 C7 C8 Br2 164.0(4) . . . . ?
C7 C8 C9 C10 -0.5(10) . . . . ?
Br2 C8 C9 C10 -165.2(5) . . . . ?
C8 C9 C10 S2 1.2(8) . . . . ?
C8 C9 C10 Si2 -179.3(5) . . . . ?
C9 C10 S2 C7 -1.2(5) . . . . ?
Si2 C10 S2 C7 179.2(4) . . . . ?
C8 C7 S2 C10 1.0(5) . . . . ?
C6 C7 S2 C10 -179.3(6) . . . . ?
C4 C5 Si1 C13 31.2(7) . . . . ?
S1 C5 Si1 C13 -155.5(4) . . . . ?
C4 C5 Si1 C12 -86.7(6) . . . . ?
S1 C5 Si1 C12 86.6(4) . . . . ?
C4 C5 Si1 C11 156.4(6) . . . . ?
S1 C5 Si1 C11 -30.3(5) . . . . ?
C13 Si1 C11 C14 51.8(6) . . . . ?
C12 Si1 C11 C14 176.4(5) . . . . ?
C5 Si1 C11 C14 -67.7(6) . . . . ?
C13 Si1 C11 C15 -77.3(6) . . . . ?
C12 Si1 C11 C15 47.4(6) . . . . ?
C5 Si1 C11 C15 163.3(5) . . . . ?
C13 Si1 C12 C16 -177.0(5) . . . . ?
C5 Si1 C12 C16 -61.2(5) . . . . ?
C11 Si1 C12 C16 54.8(5) . . . . ?
C13 Si1 C12 C17 -51.8(5) . . . . ?
C5 Si1 C12 C17 64.0(5) . . . . ?
C11 Si1 C12 C17 -179.9(5) . . . . ?
C12 Si1 C13 C18 -59.2(6) . . . . ?
C5 Si1 C13 C18 -175.4(5) . . . . ?
C11 Si1 C13 C18 64.8(6) . . . . ?
C12 Si1 C13 C19 173.3(6) . . . . ?
C5 Si1 C13 C19 57.2(6) . . . . ?
C11 Si1 C13 C19 -62.6(7) . . . . ?
C9 C10 Si2 C22 -91.7(6) . . . . ?
S2 C10 Si2 C22 87.8(4) . . . . ?
C9 C10 Si2 C21 151.7(6) . . . . ?
S2 C10 Si2 C21 -28.8(5) . . . . ?
C9 C10 Si2 C20 25.6(7) . . . . ?
S2 C10 Si2 C20 -155.0(4) . . . . ?
C22 Si2 C20 C23 172.9(6) . . . . ?
C21 Si2 C20 C23 -64.9(7) . . . . ?
C10 Si2 C20 C23 56.8(7) . . . . ?
C22 Si2 C20 C24 -59.6(5) . . . . ?
C21 Si2 C20 C24 62.7(6) . . . . ?
C10 Si2 C20 C24 -175.6(5) . . . . ?
C22 Si2 C21 C25 174.9(5) . . . . ?
C10 Si2 C21 C25 -68.8(6) . . . . ?
C20 Si2 C21 C25 52.0(6) . . . . ?
C22 Si2 C21 C26 48.3(6) . . . . ?
C10 Si2 C21 C26 164.6(5) . . . . ?
C20 Si2 C21 C26 -74.6(7) . . . . ?
C21 Si2 C22 C28 -178.1(5) . . . . ?
C10 Si2 C22 C28 64.7(6) . . . . ?
C20 Si2 C22 C28 -51.1(6) . . . . ?
C21 Si2 C22 C27 54.2(6) . . . . ?
C10 Si2 C22 C27 -63.1(5) . . . . ?
C20 Si2 C22 C27 -178.9(5) . . . . ?
