# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mk322_-150
_database_code_depnum_ccdc_archive 'CCDC 2095928'
loop_
_audit_author_name
_audit_author_address
'Mao Komura'
;Osaka University
Japan
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-09-10 downloaded from the CCDC.
;
_audit_creation_date             2021-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 Br2 O3 S Si2'
_chemical_formula_sum            'C28 H44 Br2 O3 S Si2'
_chemical_formula_weight         676.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H44Br2O3SSi2
_chemical_oxdiff_usercomment     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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1498(4)
_cell_length_b                   9.2174(3)
_cell_length_c                   25.7482(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.165(3)
_cell_angle_gamma                90
_cell_volume                     3344.56(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14745
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.2860
_cell_measurement_theta_min      1.5840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38196
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39231
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.564
_diffrn_reflns_theta_min         1.710
_diffrn_ambient_temperature      123
_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 1.000
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -36.00   0.50    1.30    --   12.33 -19.00  90.00   52
  2  ω    -18.00   8.00   0.50    1.30    --   12.33 -19.00  90.00   52
  3  ω    -37.00  34.00   0.50    1.30    --   12.33 -57.00 -60.00  142
  4  ω     14.00  41.00   0.50    1.30    --   12.33-119.00  46.00   54
  5  ω     32.00  83.00   0.50    1.30    --   12.33-155.00-110.00  102
  6  ω     -4.00  36.00   0.50    1.30    --   12.33 -99.00  30.00   80
  7  ω    -21.00  16.00   0.50    1.30    --   -7.17 -57.00  90.00   74
  8  ω    -81.00 -28.00   0.50    1.30    --   -7.17 -57.00  90.00  106
  9  ω    -80.00  16.00   0.50    1.30    --   -7.17 -57.00   0.00  192
;
_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      0.0273392000
_diffrn_orient_matrix_UB_12      -0.0015292000
_diffrn_orient_matrix_UB_13      0.0244604000
_diffrn_orient_matrix_UB_21      0.0045734000
_diffrn_orient_matrix_UB_22      -0.0763916000
_diffrn_orient_matrix_UB_23      -0.0020543000
_diffrn_orient_matrix_UB_31      0.0420097000
_diffrn_orient_matrix_UB_32      0.0093221000
_diffrn_orient_matrix_UB_33      -0.0127312000
_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                6023
_reflns_number_total             8607
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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         0.795
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         8607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.020
_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)+(0.0416P)²+3.9682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C11(H11), C16(H16), C12(H12), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C21(H21A,H21B,
 H21C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C17(H17A,
 H17B,H17C), C28(H28A,H28B,H28C), C19(H19A,H19B,H19C), C26(H26A,H26B,H26C),
 C25(H25A,H25B,H25C)
;
_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 0.73552(2) 0.62973(4) 0.20771(2) 0.03313(11) Uani 1 1 d . . . . .
Br2 Br 0.59410(3) 0.73950(4) 0.03203(2) 0.03859(12) Uani 1 1 d . . . . .
S1 S 0.57199(6) 0.84675(8) 0.32190(3) 0.02343(18) Uani 1 1 d . . . . .
Si2 Si 0.36062(6) 0.40049(9) 0.16586(4) 0.0226(2) Uani 1 1 d . . . . .
Si1 Si 0.65897(6) 0.69585(10) 0.42444(3) 0.0233(2) Uani 1 1 d . . . . .
O3 O 0.46772(15) 0.6524(2) 0.16254(8) 0.0252(5) Uani 1 1 d . . . . .
O1 O 0.49196(17) 0.9682(3) 0.22209(9) 0.0359(6) Uani 1 1 d . . . . .
O2 O 0.63007(17) 0.9320(3) 0.14040(9) 0.0370(6) Uani 1 1 d . . . . .
C7 C 0.5250(2) 0.7330(3) 0.13361(12) 0.0237(7) Uani 1 1 d . . . . .
C1 C 0.5535(2) 0.8794(3) 0.21671(13) 0.0232(7) Uani 1 1 d . . . . .
C3 C 0.6772(2) 0.7074(3) 0.26448(12) 0.0228(7) Uani 1 1 d . . . . .
C8 C 0.5243(2) 0.6740(4) 0.08545(13) 0.0268(7) Uani 1 1 d . . . . .
C2 C 0.6045(2) 0.8072(3) 0.26068(12) 0.0209(6) Uani 1 1 d . . . . .
C9 C 0.4644(2) 0.5515(4) 0.08395(13) 0.0270(7) Uani 1 1 d . . . . .
H9 H 0.450614 0.489949 0.055649 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7055(2) 0.6643(3) 0.31586(12) 0.0244(7) Uani 1 1 d . . . . .
H4 H 0.753950 0.598104 0.324462 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5760(2) 0.8515(4) 0.16061(13) 0.0265(7) Uani 1 1 d . . . . .
C13 C 0.5834(2) 0.5304(4) 0.43355(14) 0.0302(8) Uani 1 1 d . . . . .
H13 H 0.585064 0.511493 0.471076 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6541(2) 0.7300(3) 0.35211(13) 0.0235(7) Uani 1 1 d . . . . .
C14 C 0.3277(2) 0.2566(4) 0.11590(13) 0.0285(7) Uani 1 1 d . . . . .
H14 H 0.385024 0.237039 0.098348 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4307(2) 0.5400(3) 0.13170(13) 0.0252(7) Uani 1 1 d . . . . .
C11 C 0.7862(2) 0.6561(4) 0.44779(13) 0.0307(8) Uani 1 1 d . . . . .
H11 H 0.802839 0.569132 0.428694 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4451(2) 0.3262(4) 0.22011(14) 0.0321(8) Uani 1 1 d . . . . .
H16 H 0.417931 0.234794 0.231340 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6225(3) 0.3954(4) 0.40789(16) 0.0393(9) Uani 1 1 d . . . . .
H22A H 0.625890 0.413348 0.371376 0.059 Uiso 1 1 calc R U . . .
H22B H 0.581288 0.314423 0.412261 0.059 Uiso 1 1 calc R U . . .
H22C H 0.684790 0.373971 0.423979 0.059 Uiso 1 1 calc R U . . .
C12 C 0.6051(3) 0.8586(4) 0.45484(13) 0.0335(8) Uani 1 1 d . . . . .
H12 H 0.543581 0.875483 0.435103 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2985(3) 0.1118(4) 0.13886(16) 0.0433(10) Uani 1 1 d . . . . .
H24A H 0.348488 0.077688 0.163545 0.065 Uiso 1 1 calc R U . . .
H24B H 0.287125 0.041940 0.111364 0.065 Uiso 1 1 calc R U . . .
H24C H 0.241726 0.125078 0.156062 0.065 Uiso 1 1 calc R U . . .
C23 C 0.2517(3) 0.3076(4) 0.07324(14) 0.0396(9) Uani 1 1 d . . . . .
H23A H 0.192273 0.319889 0.088031 0.059 Uiso 1 1 calc R U . . .
H23B H 0.244556 0.236380 0.045959 0.059 Uiso 1 1 calc R U . . .
H23C H 0.270749 0.398308 0.059140 0.059 Uiso 1 1 calc R U . . .
C21 C 0.4790(2) 0.5555(4) 0.41300(16) 0.0411(9) Uani 1 1 d . . . . .
H21A H 0.453819 0.635469 0.431243 0.062 Uiso 1 1 calc R U . . .
H21B H 0.442779 0.469658 0.418567 0.062 Uiso 1 1 calc R U . . .
H21C H 0.475318 0.576820 0.376381 0.062 Uiso 1 1 calc R U . . .
C18 C 0.8006(3) 0.6146(5) 0.50539(14) 0.0434(10) Uani 1 1 d . . . . .
H18A H 0.790992 0.698406 0.526425 0.065 Uiso 1 1 calc R U . . .
H18B H 0.863907 0.578733 0.513328 0.065 Uiso 1 1 calc R U . . .
H18C H 0.755825 0.540614 0.512613 0.065 Uiso 1 1 calc R U . . .
C20 C 0.5846(3) 0.8306(5) 0.51147(15) 0.0537(12) Uani 1 1 d . . . . .
H20A H 0.540821 0.751402 0.512559 0.081 Uiso 1 1 calc R U . . .
H20B H 0.557567 0.916151 0.525413 0.081 Uiso 1 1 calc R U . . .
H20C H 0.642697 0.806851 0.531882 0.081 Uiso 1 1 calc R U . . .
C27 C 0.4590(3) 0.4231(5) 0.26794(15) 0.0496(11) Uani 1 1 d . . . . .
H27A H 0.482147 0.516158 0.258071 0.074 Uiso 1 1 calc R U . . .
H27B H 0.504172 0.379375 0.293278 0.074 Uiso 1 1 calc R U . . .
H27C H 0.399551 0.435144 0.282661 0.074 Uiso 1 1 calc R U . . .
C15 C 0.2600(3) 0.4962(5) 0.19370(16) 0.0430(10) Uani 1 1 d . . . . .
H15 H 0.289549 0.559942 0.220957 0.052 Uiso 1 1 calc R U . . .
C17 C 0.8576(3) 0.7713(5) 0.43483(17) 0.0520(11) Uani 1 1 d . . . . .
H17A H 0.843811 0.802193 0.399353 0.078 Uiso 1 1 calc R U . . .
H17B H 0.920484 0.731442 0.439264 0.078 Uiso 1 1 calc R U . . .
H17C H 0.853481 0.852835 0.457713 0.078 Uiso 1 1 calc R U . . .
C28 C 0.5415(2) 0.2892(4) 0.20007(17) 0.0448(10) Uani 1 1 d . . . . .
H28A H 0.531881 0.225763 0.170508 0.067 Uiso 1 1 calc R U . . .
H28B H 0.581163 0.242083 0.227217 0.067 Uiso 1 1 calc R U . . .
H28C H 0.571659 0.376878 0.189985 0.067 Uiso 1 1 calc R U . . .
C19 C 0.6623(3) 0.9968(4) 0.45068(17) 0.0516(11) Uani 1 1 d . . . . .
H19A H 0.721915 0.987528 0.471376 0.077 Uiso 1 1 calc R U . . .
H19B H 0.627666 1.077313 0.463108 0.077 Uiso 1 1 calc R U . . .
H19C H 0.673548 1.012999 0.414917 0.077 Uiso 1 1 calc R U . . .
C26 C 0.1996(3) 0.5954(6) 0.1567(2) 0.0741(16) Uani 1 1 d . . . . .
H26A H 0.239691 0.665214 0.141862 0.111 Uiso 1 1 calc R U . . .
H26B H 0.153904 0.644948 0.175694 0.111 Uiso 1 1 calc R U . . .
H26C H 0.167239 0.538550 0.129418 0.111 Uiso 1 1 calc R U . . .
C25 C 0.2002(3) 0.3884(6) 0.2221(2) 0.0711(15) Uani 1 1 d . . . . .
H25A H 0.168894 0.322585 0.197220 0.107 Uiso 1 1 calc R U . . .
H25B H 0.153556 0.440282 0.239603 0.107 Uiso 1 1 calc R U . . .
H25C H 0.240580 0.334719 0.247121 0.107 Uiso 1 1 calc R U . . .


_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 1.883(3) . ?
Br2 C8 1.865(3) . ?
S1 C2 1.721(3) . ?
S1 C5 1.717(3) . ?
Si2 C14 1.877(3) . ?
Si2 C10 1.888(3) . ?
Si2 C16 1.884(3) . ?
Si2 C15 1.872(4) . ?
Si1 C13 1.889(3) . ?
Si1 C5 1.884(3) . ?
Si1 C11 1.882(3) . ?
Si1 C12 1.885(3) . ?
O3 C7 1.368(4) . ?
O3 C10 1.380(4) . ?
O1 C1 1.213(4) . ?
O2 C6 1.215(4) . ?
C7 C8 1.353(5) . ?
C7 C6 1.452(4) . ?
C1 C2 1.448(4) . ?
C1 C6 1.529(5) . ?
C3 C2 1.377(4) . ?
C3 C4 1.405(4) . ?
C8 C9 1.410(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(4) . ?
C13 H13 0.9800 . ?
C13 C22 1.536(5) . ?
C13 C21 1.541(5) . ?
C14 H14 0.9800 . ?
C14 C24 1.531(5) . ?
C14 C23 1.540(5) . ?
C11 H11 0.9800 . ?
C11 C18 1.527(5) . ?
C11 C17 1.524(5) . ?
C16 H16 0.9800 . ?
C16 C27 1.520(5) . ?
C16 C28 1.540(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C12 H12 0.9800 . ?
C12 C20 1.534(5) . ?
C12 C19 1.518(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C26 1.525(6) . ?
C15 C25 1.532(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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 93.24(15) . . ?
C14 Si2 C10 105.68(15) . . ?
C14 Si2 C16 110.65(16) . . ?
C16 Si2 C10 105.58(14) . . ?
C15 Si2 C14 116.42(17) . . ?
C15 Si2 C10 107.88(17) . . ?
C15 Si2 C16 109.95(18) . . ?
C5 Si1 C13 106.67(15) . . ?
C5 Si1 C12 107.29(15) . . ?
C11 Si1 C13 109.80(15) . . ?
C11 Si1 C5 107.30(14) . . ?
C11 Si1 C12 115.69(16) . . ?
C12 Si1 C13 109.66(16) . . ?
C7 O3 C10 107.9(2) . . ?
O3 C7 C6 116.2(3) . . ?
C8 C7 O3 109.0(3) . . ?
C8 C7 C6 134.7(3) . . ?
O1 C1 C2 122.2(3) . . ?
O1 C1 C6 115.8(3) . . ?
C2 C1 C6 122.0(3) . . ?
C2 C3 Br1 125.1(2) . . ?
C2 C3 C4 113.8(3) . . ?
C4 C3 Br1 121.1(2) . . ?
C7 C8 Br2 125.8(2) . . ?
C7 C8 C9 107.6(3) . . ?
C9 C8 Br2 126.6(3) . . ?
C1 C2 S1 117.6(2) . . ?
C3 C2 S1 109.6(2) . . ?
C3 C2 C1 132.7(3) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 C8 107.2(3) . . ?
C10 C9 H9 126.4 . . ?
C3 C4 H4 123.5 . . ?
C5 C4 C3 113.1(3) . . ?
C5 C4 H4 123.5 . . ?
O2 C6 C7 124.0(3) . . ?
O2 C6 C1 119.6(3) . . ?
C7 C6 C1 116.2(3) . . ?
Si1 C13 H13 107.6 . . ?
C22 C13 Si1 111.8(2) . . ?
C22 C13 H13 107.6 . . ?
C22 C13 C21 110.2(3) . . ?
C21 C13 Si1 111.9(2) . . ?
C21 C13 H13 107.6 . . ?
S1 C5 Si1 121.04(18) . . ?
C4 C5 S1 110.2(2) . . ?
C4 C5 Si1 128.5(2) . . ?
Si2 C14 H14 106.3 . . ?
C24 C14 Si2 114.2(2) . . ?
C24 C14 H14 106.3 . . ?
C24 C14 C23 110.3(3) . . ?
C23 C14 Si2 112.8(2) . . ?
C23 C14 H14 106.3 . . ?
O3 C10 Si2 115.6(2) . . ?
C9 C10 Si2 135.6(3) . . ?
C9 C10 O3 108.3(3) . . ?
Si1 C11 H11 105.4 . . ?
C18 C11 Si1 113.5(2) . . ?
C18 C11 H11 105.4 . . ?
C17 C11 Si1 115.4(3) . . ?
C17 C11 H11 105.4 . . ?
C17 C11 C18 110.7(3) . . ?
Si2 C16 H16 107.0 . . ?
C27 C16 Si2 114.5(3) . . ?
C27 C16 H16 107.0 . . ?
C27 C16 C28 110.3(3) . . ?
C28 C16 Si2 110.7(3) . . ?
C28 C16 H16 107.0 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C12 H12 106.5 . . ?
C20 C12 Si1 112.3(2) . . ?
C20 C12 H12 106.5 . . ?
C19 C12 Si1 113.6(3) . . ?
C19 C12 H12 106.5 . . ?
C19 C12 C20 110.8(3) . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C27 H27A 109.5 . . ?
C16 C27 H27B 109.5 . . ?
C16 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C15 H15 105.4 . . ?
C26 C15 Si2 116.5(3) . . ?
C26 C15 H15 105.4 . . ?
C26 C15 C25 112.6(4) . . ?
C25 C15 Si2 110.4(3) . . ?
C25 C15 H15 105.4 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C28 H28A 109.5 . . ?
C16 C28 H28B 109.5 . . ?
C16 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C26 H26A 109.5 . . ?
C15 C26 H26B 109.5 . . ?
C15 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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 C2 S1 179.38(17) . . . . ?
Br1 C3 C2 C1 -0.1(5) . . . . ?
Br1 C3 C4 C5 -178.9(2) . . . . ?
Br2 C8 C9 C10 177.6(2) . . . . ?
O3 C7 C8 Br2 -177.8(2) . . . . ?
O3 C7 C8 C9 -0.1(4) . . . . ?
O3 C7 C6 O2 179.4(3) . . . . ?
O3 C7 C6 C1 -4.7(4) . . . . ?
O1 C1 C2 S1 2.3(4) . . . . ?
O1 C1 C2 C3 -178.2(3) . . . . ?
O1 C1 C6 O2 83.2(4) . . . . ?
O1 C1 C6 C7 -92.8(4) . . . . ?
C7 O3 C10 Si2 173.0(2) . . . . ?
C7 O3 C10 C9 -0.3(3) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C3 C4 C5 S1 -0.8(3) . . . . ?
C3 C4 C5 Si1 174.5(2) . . . . ?
C8 C7 C6 O2 4.5(6) . . . . ?
C8 C7 C6 C1 -179.7(3) . . . . ?
C8 C9 C10 Si2 -171.1(3) . . . . ?
C8 C9 C10 O3 0.2(4) . . . . ?
C2 S1 C5 Si1 -175.0(2) . . . . ?
C2 S1 C5 C4 0.7(2) . . . . ?
C2 C1 C6 O2 -95.0(4) . . . . ?
C2 C1 C6 C7 89.0(4) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C4 C3 C2 S1 0.0(3) . . . . ?
C4 C3 C2 C1 -179.5(3) . . . . ?
C6 C7 C8 Br2 -2.6(6) . . . . ?
C6 C7 C8 C9 175.1(4) . . . . ?
C6 C1 C2 S1 -179.5(2) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
C13 Si1 C5 S1 93.3(2) . . . . ?
C13 Si1 C5 C4 -81.5(3) . . . . ?
C13 Si1 C11 C18 -60.1(3) . . . . ?
C13 Si1 C11 C17 170.6(3) . . . . ?
C13 Si1 C12 C20 51.8(3) . . . . ?
C13 Si1 C12 C19 178.6(3) . . . . ?
C5 S1 C2 C1 179.2(2) . . . . ?
C5 S1 C2 C3 -0.4(2) . . . . ?
C5 Si1 C13 C22 62.3(3) . . . . ?
C5 Si1 C13 C21 -61.8(3) . . . . ?
C5 Si1 C11 C18 -175.6(3) . . . . ?
C5 Si1 C11 C17 55.0(3) . . . . ?
C5 Si1 C12 C20 167.3(3) . . . . ?
C5 Si1 C12 C19 -65.9(3) . . . . ?
C14 Si2 C10 O3 -175.9(2) . . . . ?
C14 Si2 C10 C9 -5.1(4) . . . . ?
C14 Si2 C16 C27 -167.3(3) . . . . ?
C14 Si2 C16 C28 67.3(3) . . . . ?
C14 Si2 C15 C26 -68.6(4) . . . . ?
C14 Si2 C15 C25 61.5(4) . . . . ?
C10 Si2 C14 C24 161.6(3) . . . . ?
C10 Si2 C14 C23 -71.4(3) . . . . ?
C10 Si2 C16 C27 78.9(3) . . . . ?
C10 Si2 C16 C28 -46.6(3) . . . . ?
C10 Si2 C15 C26 49.9(4) . . . . ?
C10 Si2 C15 C25 180.0(3) . . . . ?
C10 O3 C7 C8 0.3(3) . . . . ?
C10 O3 C7 C6 -175.9(3) . . . . ?
C11 Si1 C13 C22 -53.7(3) . . . . ?
C11 Si1 C13 C21 -177.8(2) . . . . ?
C11 Si1 C5 S1 -149.12(19) . . . . ?
C11 Si1 C5 C4 36.1(3) . . . . ?
C11 Si1 C12 C20 -73.0(3) . . . . ?
C11 Si1 C12 C19 53.7(3) . . . . ?
C16 Si2 C14 C24 47.8(3) . . . . ?
C16 Si2 C14 C23 174.7(2) . . . . ?
C16 Si2 C10 O3 -58.6(3) . . . . ?
C16 Si2 C10 C9 112.2(4) . . . . ?
C16 Si2 C15 C26 164.6(3) . . . . ?
C16 Si2 C15 C25 -65.3(4) . . . . ?
C12 Si1 C13 C22 178.2(2) . . . . ?
C12 Si1 C13 C21 54.1(3) . . . . ?
C12 Si1 C5 S1 -24.2(2) . . . . ?
C12 Si1 C5 C4 161.0(3) . . . . ?
C12 Si1 C11 C18 64.7(3) . . . . ?
C12 Si1 C11 C17 -64.7(3) . . . . ?
C15 Si2 C14 C24 -78.7(3) . . . . ?
C15 Si2 C14 C23 48.3(3) . . . . ?
C15 Si2 C10 O3 58.9(3) . . . . ?
C15 Si2 C10 C9 -130.3(4) . . . . ?
C15 Si2 C16 C27 -37.3(3) . . . . ?
C15 Si2 C16 C28 -162.7(3) . . . . ?

_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 2.176
_oxdiff_exptl_absorpt_empirical_full_min 0.389
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
