# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1c
_audit_block_doi                 10.5517/ccdc.csd.cc2g5zh4
_database_code_depnum_ccdc_archive 'CCDC 2269866'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-h17m5 2023
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2023-06-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H56 Br2 O2 S2 Si2'
_chemical_formula_sum            'C34 H56 Br2 O2 S2 Si2'
_chemical_formula_weight         776.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H56O2S2Si2Br2
_chemical_oxdiff_usercomment     'TMS2O 123K'
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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4163(4)
_cell_length_b                   10.5452(5)
_cell_length_c                   10.6006(5)
_cell_angle_alpha                76.484(4)
_cell_angle_beta                 77.312(4)
_cell_angle_gamma                76.710(4)
_cell_volume                     980.61(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7628
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.6940
_cell_measurement_theta_min      1.9960
_shelx_estimated_absorpt_T_max   0.728
_shelx_estimated_absorpt_T_min   0.550
_exptl_absorpt_coefficient_mu    2.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             406
_exptl_crystal_preparation       'recrystallized from (TMS)2O,Luminescent'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.755
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10427
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.755
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.775
_diffrn_reflns_theta_min         2.007
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.755
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  30.00   0.50    3.00    --   10.29 -99.00  60.00   82
  2  ω     14.00  61.00   0.50    3.00    --   10.29-119.00 110.00   94
  3  ω     33.00  82.00   0.50    3.00    --   10.29-156.00 -44.00   98
  4  ω    -11.00  50.00   0.50    3.00    --   10.29 -99.00-150.00  122
  5  ω     -8.00  34.00   0.50    3.00    --   10.29 -99.00 -30.00   84
  6  ω    -64.00  33.00   0.50    3.00    --   10.29 -57.00  90.00  194
  7  ω    -11.00  34.00   0.50    3.00    --   -5.05 -99.00   0.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0098990000
_diffrn_orient_matrix_UB_12      0.0688948000
_diffrn_orient_matrix_UB_13      -0.0274402000
_diffrn_orient_matrix_UB_21      0.0050369000
_diffrn_orient_matrix_UB_22      0.0135898000
_diffrn_orient_matrix_UB_23      0.0611546000
_diffrn_orient_matrix_UB_31      0.0778288000
_diffrn_orient_matrix_UB_32      -0.0055100000
_diffrn_orient_matrix_UB_33      -0.0198280000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-R
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3861
_reflns_number_total             4223
_reflns_odcompleteness_completeness 96.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_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     222
_refine_ls_number_reflns         4223
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.028
_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)+(0.0337P)²+0.4035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C15 \\sim C14-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C14-C16 \\sim C14-C16A
 with sigma of 0.04
3. Others
 Sof(H14C)=Sof(H14D)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C16A)=
 Sof(H16C)=Sof(H16D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(1)
 Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C6(H6A,H6B), C11(H11A,H11B), C7(H7A,H7B), C12(H12A,H12B),
 C14(H14A,H14B), C14(H14C,H14D), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B),
 C16A(H16C,H16D), C15A(H15C,H15D)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.66977(2) 0.94868(2) 0.34119(2) 0.03423(7) Uani 1 1 d . . . . .
S1 S 0.56765(4) 0.71327(4) 0.09281(4) 0.02178(9) Uani 1 1 d . . . . .
Si1 Si 0.68161(4) 0.42641(4) 0.24750(4) 0.01927(10) Uani 1 1 d . . . . .
O1 O 0.56666(19) 1.09035(14) 0.08238(15) 0.0507(4) Uani 1 1 d . . . . .
C10 C 0.70371(16) 0.36702(15) 0.42430(15) 0.0211(3) Uani 1 1 d . . . . .
H10A H 0.787175 0.401953 0.437705 0.025 Uiso 1 1 calc R U . . .
H10B H 0.612988 0.406866 0.479600 0.025 Uiso 1 1 calc R U . . .
C5 C 0.64322(16) 0.61337(15) 0.22362(15) 0.0204(3) Uani 1 1 d . . . . .
C3 C 0.63906(17) 0.82673(16) 0.24995(15) 0.0224(3) Uani 1 1 d . . . . .
C6 C 0.52254(17) 0.37255(16) 0.20994(15) 0.0231(3) Uani 1 1 d . . . . .
H6A H 0.504220 0.421620 0.121474 0.028 Uiso 1 1 calc R U . . .
H6B H 0.551527 0.277031 0.205784 0.028 Uiso 1 1 calc R U . . .
C4 C 0.67428(17) 0.68970(15) 0.29930(15) 0.0222(3) Uani 1 1 d . . . . .
H4 H 0.715431 0.653434 0.377165 0.027 Uiso 1 1 calc R U . . .
C2 C 0.58017(17) 0.85872(16) 0.13557(15) 0.0222(3) Uani 1 1 d . . . . .
C1 C 0.53959(19) 0.99217(16) 0.05836(16) 0.0274(3) Uani 1 1 d . . . . .
C11 C 0.73182(18) 0.21587(16) 0.47552(16) 0.0249(3) Uani 1 1 d . . . . .
H11A H 0.643044 0.181144 0.474398 0.030 Uiso 1 1 calc R U . . .
H11B H 0.815820 0.173436 0.415489 0.030 Uiso 1 1 calc R U . . .
C7 C 0.37800(18) 0.39289(19) 0.30745(17) 0.0296(4) Uani 1 1 d . . . . .
H7A H 0.396239 0.346813 0.396774 0.036 Uiso 1 1 calc R U . . .
H7B H 0.345506 0.488857 0.308721 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7665(2) 0.17811(18) 0.61447(17) 0.0308(4) Uani 1 1 d . . . . .
H12A H 0.684148 0.223270 0.673871 0.037 Uiso 1 1 calc R U . . .
H12B H 0.857407 0.209903 0.614879 0.037 Uiso 1 1 calc R U . . .
C14 C 0.85181(19) 0.3799(2) 0.12374(18) 0.0328(4) Uani 1 1 d D . . . .
H14A H 0.831326 0.426536 0.035195 0.039 Uiso 0.804(5) 1 calc R U P A 1
H14B H 0.932997 0.415490 0.140587 0.039 Uiso 0.804(5) 1 calc R U P A 1
H14C H 0.917568 0.443603 0.115074 0.039 Uiso 0.196(5) 1 calc R U P A 2
H14D H 0.904289 0.291436 0.162236 0.039 Uiso 0.196(5) 1 calc R U P A 2
C8 C 0.25436(19) 0.3421(2) 0.2756(2) 0.0374(4) Uani 1 1 d . . . . .
H8A H 0.289151 0.247593 0.268726 0.045 Uiso 1 1 calc R U . . .
H8B H 0.231694 0.392285 0.188760 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1134(2) 0.3546(3) 0.3774(2) 0.0483(5) Uani 1 1 d . . . . .
H9A H 0.040279 0.315328 0.354181 0.073 Uiso 1 1 calc R U . . .
H9B H 0.073402 0.448663 0.379499 0.073 Uiso 1 1 calc R U . . .
H9C H 0.135491 0.307979 0.464408 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7887(3) 0.0286(2) 0.6673(2) 0.0475(5) Uani 1 1 d . . . . .
H13A H 0.872319 -0.016505 0.610572 0.071 Uiso 1 1 calc R U . . .
H13B H 0.698677 -0.003404 0.667959 0.071 Uiso 1 1 calc R U . . .
H13C H 0.809480 0.009676 0.757113 0.071 Uiso 1 1 calc R U . . .
C15 C 0.9079(2) 0.2367(2) 0.1186(2) 0.0301(6) Uani 0.804(5) 1 d D . P A 1
H15A H 0.822017 0.193897 0.127764 0.036 Uiso 0.804(5) 1 calc R U P A 1
H15B H 0.957610 0.194409 0.195306 0.036 Uiso 0.804(5) 1 calc R U P A 1
C16 C 1.0165(3) 0.2086(3) -0.0071(2) 0.0356(6) Uani 0.804(5) 1 d D . P A 1
H16A H 1.096545 0.260012 -0.022733 0.043 Uiso 0.804(5) 1 calc R U P A 1
H16B H 1.062382 0.113200 0.006378 0.043 Uiso 0.804(5) 1 calc R U P A 1
C17 C 0.9436(3) 0.2440(4) -0.1284(3) 0.0540(9) Uani 0.804(5) 1 d D . P A 1
H17A H 1.015867 0.216083 -0.203337 0.081 Uiso 0.804(5) 1 calc R U P A 1
H17B H 0.908378 0.340214 -0.148700 0.081 Uiso 0.804(5) 1 calc R U P A 1
H17C H 0.859576 0.198481 -0.111402 0.081 Uiso 0.804(5) 1 calc R U P A 1
C17A C 0.9762(18) 0.1508(14) -0.0498(15) 0.068(5) Uani 0.196(5) 1 d D . P A 2
H17D H 1.049641 0.108263 -0.115791 0.103 Uiso 0.196(5) 1 calc R U P A 2
H17E H 0.877827 0.135461 -0.051117 0.103 Uiso 0.196(5) 1 calc R U P A 2
H17F H 1.001894 0.113017 0.037778 0.103 Uiso 0.196(5) 1 calc R U P A 2
C16A C 0.9751(13) 0.2983(13) -0.0810(13) 0.053(4) Uani 0.196(5) 1 d D . P A 2
H16C H 0.975257 0.332009 -0.176387 0.063 Uiso 0.196(5) 1 calc R U P A 2
H16D H 1.066217 0.314502 -0.060372 0.063 Uiso 0.196(5) 1 calc R U P A 2
C15A C 0.8381(11) 0.3749(12) -0.0017(9) 0.043(3) Uani 0.196(5) 1 d D . P A 2
H15C H 0.816107 0.466986 -0.051453 0.052 Uiso 0.196(5) 1 calc R U P A 2
H15D H 0.752112 0.333190 0.004703 0.052 Uiso 0.196(5) 1 calc R U P A 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
Br1 C3 1.8837(15) . ?
S1 C5 1.7161(16) . ?
S1 C2 1.7331(15) . ?
Si1 C10 1.8738(16) . ?
Si1 C5 1.8870(16) . ?
Si1 C6 1.8665(15) . ?
Si1 C14 1.8829(17) . ?
O1 C1 1.214(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.540(2) . ?
C5 C4 1.375(2) . ?
C3 C4 1.405(2) . ?
C3 C2 1.382(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.523(2) . ?
C4 H4 0.9500 . ?
C2 C1 1.466(2) . ?
C1 C1 1.539(3) 2_675 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.521(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.516(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15 1.491(3) . ?
C14 C15A 1.378(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.517(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.535(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C17A C16A 1.511(14) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C15A 1.545(11) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?

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
C5 S1 C2 93.64(7) . . ?
C10 Si1 C5 104.71(7) . . ?
C10 Si1 C14 115.08(8) . . ?
C6 Si1 C10 112.51(7) . . ?
C6 Si1 C5 108.95(7) . . ?
C6 Si1 C14 108.74(7) . . ?
C14 Si1 C5 106.47(8) . . ?
Si1 C10 H10A 108.0 . . ?
Si1 C10 H10B 108.0 . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 Si1 117.07(11) . . ?
C11 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
S1 C5 Si1 122.16(9) . . ?
C4 C5 S1 110.11(12) . . ?
C4 C5 Si1 127.68(12) . . ?
C4 C3 Br1 119.92(12) . . ?
C2 C3 Br1 125.83(12) . . ?
C2 C3 C4 114.24(14) . . ?
Si1 C6 H6A 108.4 . . ?
Si1 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 Si1 115.66(11) . . ?
C7 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C5 C4 C3 113.25(14) . . ?
C5 C4 H4 123.4 . . ?
C3 C4 H4 123.4 . . ?
C3 C2 S1 108.74(12) . . ?
C3 C2 C1 126.62(14) . . ?
C1 C2 S1 124.60(12) . . ?
O1 C1 C2 122.68(15) . . ?
O1 C1 C1 118.89(19) . 2_675 ?
C2 C1 C1 118.43(17) . 2_675 ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 112.67(13) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.52(14) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C11 C12 C13 112.71(16) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
Si1 C14 H14A 107.7 . . ?
Si1 C14 H14B 107.7 . . ?
Si1 C14 H14C 107.3 . . ?
Si1 C14 H14D 107.3 . . ?
H14A C14 H14B 107.1 . . ?
H14C C14 H14D 106.9 . . ?
C15 C14 Si1 118.52(14) . . ?
C15 C14 H14A 107.7 . . ?
C15 C14 H14B 107.7 . . ?
C15A C14 Si1 120.0(4) . . ?
C15A C14 H14C 107.3 . . ?
C15A C14 H14D 107.3 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C7 C8 C9 113.46(16) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
C14 C15 C16 115.24(19) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C15 113.3(2) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
C17A C16A H16C 109.3 . . ?
C17A C16A H16D 109.3 . . ?
C17A C16A C15A 111.7(9) . . ?
H16C C16A H16D 107.9 . . ?
C15A C16A H16C 109.3 . . ?
C15A C16A H16D 109.3 . . ?
C14 C15A C16A 115.4(9) . . ?
C14 C15A H15C 108.4 . . ?
C14 C15A H15D 108.4 . . ?
C16A C15A H15C 108.4 . . ?
C16A C15A H15D 108.4 . . ?
H15C C15A H15D 107.5 . . ?

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
Br1 C3 C4 C5 178.81(11) . . . . ?
Br1 C3 C2 S1 -177.84(9) . . . . ?
Br1 C3 C2 C1 4.4(2) . . . . ?
S1 C5 C4 C3 -0.92(17) . . . . ?
S1 C2 C1 O1 -170.71(16) . . . . ?
S1 C2 C1 C1 8.9(3) . . . 2_675 ?
Si1 C10 C11 C12 173.07(11) . . . . ?
Si1 C5 C4 C3 176.49(11) . . . . ?
Si1 C6 C7 C8 -177.52(13) . . . . ?
Si1 C14 C15 C16 163.22(15) . . . . ?
Si1 C14 C15A C16A -163.0(7) . . . . ?
C10 Si1 C5 S1 -162.51(9) . . . . ?
C10 Si1 C5 C4 20.36(15) . . . . ?
C10 Si1 C6 C7 46.71(15) . . . . ?
C10 Si1 C14 C15 65.19(17) . . . . ?
C10 Si1 C14 C15A 157.1(6) . . . . ?
C10 C11 C12 C13 177.89(15) . . . . ?
C5 S1 C2 C3 -1.15(12) . . . . ?
C5 S1 C2 C1 176.66(14) . . . . ?
C5 Si1 C10 C11 178.18(11) . . . . ?
C5 Si1 C6 C7 -68.94(14) . . . . ?
C5 Si1 C14 C15 -179.30(15) . . . . ?
C5 Si1 C14 C15A -87.4(6) . . . . ?
C3 C2 C1 O1 6.7(3) . . . . ?
C3 C2 C1 C1 -173.71(18) . . . 2_675 ?
C6 Si1 C10 C11 59.99(13) . . . . ?
C6 Si1 C5 S1 -41.93(11) . . . . ?
C6 Si1 C5 C4 140.94(14) . . . . ?
C6 Si1 C14 C15 -62.04(17) . . . . ?
C6 Si1 C14 C15A 29.8(6) . . . . ?
C6 C7 C8 C9 176.41(18) . . . . ?
C4 C3 C2 S1 0.83(17) . . . . ?
C4 C3 C2 C1 -176.93(15) . . . . ?
C2 S1 C5 Si1 -176.39(9) . . . . ?
C2 S1 C5 C4 1.19(12) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C14 Si1 C10 C11 -65.31(13) . . . . ?
C14 Si1 C5 S1 75.18(11) . . . . ?
C14 Si1 C5 C4 -101.95(15) . . . . ?
C14 Si1 C6 C7 175.40(13) . . . . ?
C14 C15 C16 C17 -69.9(3) . . . . ?
C17A C16A C15A C14 84.2(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.631
_oxdiff_exptl_absorpt_empirical_full_min 0.592
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexamethyldisiloxane'
