# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mk251a
_database_code_depnum_ccdc_archive 'CCDC 1986442'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H44 Br2 O2 S2 Si2'
_chemical_formula_weight         692.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.1566(14)
_cell_length_b                   9.5772(11)
_cell_length_c                   28.031(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.526(3)
_cell_angle_gamma                90
_cell_volume                     3260.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4050
_cell_measurement_theta_min      3.0395
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.711
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8312
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12341
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.040
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3691
_reflns_number_gt                2950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+18.2038P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3691
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1086
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.5524(2) 0.2683(3) 0.69941(11) 0.0468(8) Uani 1 1 d . . . . .
C1 C 0.4886(3) 0.2028(4) 0.72273(12) 0.0242(7) Uani 1 1 d . . . . .
C2 C 0.3846(2) 0.1479(3) 0.70241(11) 0.0180(6) Uani 1 1 d . . . . .
C3 C 0.3139(3) 0.0503(4) 0.71880(11) 0.0238(7) Uani 1 1 d . . . . .
C4 C 0.2189(3) 0.0302(4) 0.68931(12) 0.0264(8) Uani 1 1 d . . . . .
H1 H 0.163945 -0.033437 0.696045 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2152(2) 0.1142(3) 0.64942(11) 0.0181(6) Uani 1 1 d . . . . .
S1 S 0.33254(6) 0.21361(9) 0.64861(3) 0.02068(19) Uani 1 1 d . . . . .
Br1 Br 0.34079(4) -0.05861(5) 0.77388(2) 0.04735(16) Uani 1 1 d . . . . .
Si1 Si 0.10352(7) 0.11536(9) 0.60030(3) 0.01648(19) Uani 1 1 d . . . . .
C6 C 0.1097(3) 0.2868(4) 0.56707(12) 0.0233(7) Uani 1 1 d . . . . .
H2 H 0.187359 0.302508 0.560671 0.028 Uiso 1 1 calc R U . . .
C7 C 0.1352(3) -0.0316(4) 0.55819(11) 0.0213(7) Uani 1 1 d . . . . .
H3 H 0.078090 -0.030226 0.532399 0.026 Uiso 1 1 calc R U . . .
C8 C -0.0302(3) 0.0770(4) 0.62964(12) 0.0216(7) Uani 1 1 d . . . . .
H4 H -0.020780 -0.016227 0.643644 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0722(3) 0.4140(4) 0.59491(15) 0.0355(9) Uani 1 1 d . . . . .
H5 H 0.084839 0.497173 0.576839 0.053 Uiso 1 1 calc R U . . .
H6 H 0.112974 0.418980 0.624973 0.053 Uiso 1 1 calc R U . . .
H7 H -0.004960 0.405849 0.600430 0.053 Uiso 1 1 calc R U . . .
C10 C 0.0473(3) 0.2813(4) 0.51808(12) 0.0280(8) Uani 1 1 d . . . . .
H8 H -0.028014 0.255614 0.522324 0.042 Uiso 1 1 calc R U . . .
H9 H 0.081072 0.213415 0.498215 0.042 Uiso 1 1 calc R U . . .
H10 H 0.049798 0.371395 0.503163 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2464(3) -0.0104(5) 0.53502(13) 0.0331(9) Uani 1 1 d . . . . .
H11 H 0.304662 -0.011765 0.559286 0.050 Uiso 1 1 calc R U . . .
H12 H 0.246321 0.077895 0.518796 0.050 Uiso 1 1 calc R U . . .
H13 H 0.257678 -0.084048 0.512525 0.050 Uiso 1 1 calc R U . . .
C12 C 0.1309(3) -0.1755(4) 0.58172(14) 0.0322(8) Uani 1 1 d . . . . .
H14 H 0.148499 -0.245958 0.558916 0.048 Uiso 1 1 calc R U . . .
H15 H 0.058297 -0.191791 0.592659 0.048 Uiso 1 1 calc R U . . .
H16 H 0.183273 -0.179064 0.608349 0.048 Uiso 1 1 calc R U . . .
C13 C -0.1275(3) 0.0638(4) 0.59340(14) 0.0332(8) Uani 1 1 d . . . . .
H17 H -0.191927 0.035725 0.609535 0.050 Uiso 1 1 calc R U . . .
H18 H -0.110867 -0.004813 0.569823 0.050 Uiso 1 1 calc R U . . .
H19 H -0.140762 0.152300 0.578110 0.050 Uiso 1 1 calc R U . . .
C14 C -0.0590(3) 0.1724(5) 0.67127(16) 0.0417(10) Uani 1 1 d . . . . .
H20 H -0.075786 0.264270 0.659368 0.063 Uiso 1 1 calc R U . . .
H21 H 0.002444 0.177106 0.693909 0.063 Uiso 1 1 calc R U . . .
H22 H -0.121847 0.135362 0.686589 0.063 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
O1 C1 1.211(4) . ?
C1 C2 1.461(4) . ?
C1 C1 1.542(7) 2_656 ?
C2 C3 1.363(5) . ?
C2 S1 1.728(3) . ?
C3 C4 1.404(4) . ?
C3 Br1 1.880(3) . ?
C4 C5 1.376(5) . ?
C4 H1 0.9300 . ?
C5 S1 1.716(3) . ?
C5 Si1 1.891(3) . ?
Si1 C7 1.888(3) . ?
Si1 C8 1.890(3) . ?
Si1 C6 1.891(3) . ?
C6 C9 1.528(5) . ?
C6 C10 1.541(4) . ?
C6 H2 0.9800 . ?
C7 C12 1.530(5) . ?
C7 C11 1.539(5) . ?
C7 H3 0.9800 . ?
C8 C13 1.530(4) . ?
C8 C14 1.535(5) . ?
C8 H4 0.9800 . ?
C9 H5 0.9600 . ?
C9 H6 0.9600 . ?
C9 H7 0.9600 . ?
C10 H8 0.9600 . ?
C10 H9 0.9600 . ?
C10 H10 0.9600 . ?
C11 H11 0.9600 . ?
C11 H12 0.9600 . ?
C11 H13 0.9600 . ?
C12 H14 0.9600 . ?
C12 H15 0.9600 . ?
C12 H16 0.9600 . ?
C13 H17 0.9600 . ?
C13 H18 0.9600 . ?
C13 H19 0.9600 . ?
C14 H20 0.9600 . ?
C14 H21 0.9600 . ?
C14 H22 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
O1 C1 C2 122.6(3) . . ?
O1 C1 C1 116.3(3) . 2_656 ?
C2 C1 C1 120.1(4) . 2_656 ?
C3 C2 C1 131.5(3) . . ?
C3 C2 S1 109.4(2) . . ?
C1 C2 S1 119.1(2) . . ?
C2 C3 C4 114.2(3) . . ?
C2 C3 Br1 124.6(2) . . ?
C4 C3 Br1 121.1(3) . . ?
C5 C4 C3 113.3(3) . . ?
C5 C4 H1 123.4 . . ?
C3 C4 H1 123.4 . . ?
C4 C5 S1 109.7(2) . . ?
C4 C5 Si1 126.3(2) . . ?
S1 C5 Si1 123.89(18) . . ?
C5 S1 C2 93.39(15) . . ?
C7 Si1 C8 109.28(15) . . ?
C7 Si1 C5 106.93(14) . . ?
C8 Si1 C5 106.60(14) . . ?
C7 Si1 C6 109.01(16) . . ?
C8 Si1 C6 115.91(16) . . ?
C5 Si1 C6 108.73(14) . . ?
C9 C6 C10 109.6(3) . . ?
C9 C6 Si1 114.9(3) . . ?
C10 C6 Si1 112.4(2) . . ?
C9 C6 H2 106.4 . . ?
C10 C6 H2 106.4 . . ?
Si1 C6 H2 106.4 . . ?
C12 C7 C11 110.4(3) . . ?
C12 C7 Si1 113.0(2) . . ?
C11 C7 Si1 111.9(2) . . ?
C12 C7 H3 107.1 . . ?
C11 C7 H3 107.1 . . ?
Si1 C7 H3 107.1 . . ?
C13 C8 C14 111.0(3) . . ?
C13 C8 Si1 112.4(2) . . ?
C14 C8 Si1 116.4(2) . . ?
C13 C8 H4 105.3 . . ?
C14 C8 H4 105.3 . . ?
Si1 C8 H4 105.3 . . ?
C6 C9 H5 109.5 . . ?
C6 C9 H6 109.5 . . ?
H5 C9 H6 109.5 . . ?
C6 C9 H7 109.5 . . ?
H5 C9 H7 109.5 . . ?
H6 C9 H7 109.5 . . ?
C6 C10 H8 109.5 . . ?
C6 C10 H9 109.5 . . ?
H8 C10 H9 109.5 . . ?
C6 C10 H10 109.5 . . ?
H8 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
C7 C11 H11 109.5 . . ?
C7 C11 H12 109.5 . . ?
H11 C11 H12 109.5 . . ?
C7 C11 H13 109.5 . . ?
H11 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
C7 C12 H14 109.5 . . ?
C7 C12 H15 109.5 . . ?
H14 C12 H15 109.5 . . ?
C7 C12 H16 109.5 . . ?
H14 C12 H16 109.5 . . ?
H15 C12 H16 109.5 . . ?
C8 C13 H17 109.5 . . ?
C8 C13 H18 109.5 . . ?
H17 C13 H18 109.5 . . ?
C8 C13 H19 109.5 . . ?
H17 C13 H19 109.5 . . ?
H18 C13 H19 109.5 . . ?
C8 C14 H20 109.5 . . ?
C8 C14 H21 109.5 . . ?
H20 C14 H21 109.5 . . ?
C8 C14 H22 109.5 . . ?
H20 C14 H22 109.5 . . ?
H21 C14 H22 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
O1 C1 C2 C3 164.5(4) . . . . ?
C1 C1 C2 C3 -26.9(5) 2_656 . . . ?
O1 C1 C2 S1 -17.0(5) . . . . ?
C1 C1 C2 S1 151.53(18) 2_656 . . . ?
C1 C2 C3 C4 177.5(4) . . . . ?
S1 C2 C3 C4 -1.1(4) . . . . ?
C1 C2 C3 Br1 -6.0(6) . . . . ?
S1 C2 C3 Br1 175.5(2) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
Br1 C3 C4 C5 -177.0(3) . . . . ?
C3 C4 C5 S1 1.6(4) . . . . ?
C3 C4 C5 Si1 178.3(3) . . . . ?
C4 C5 S1 C2 -1.9(3) . . . . ?
Si1 C5 S1 C2 -178.6(2) . . . . ?
C3 C2 S1 C5 1.7(3) . . . . ?
C1 C2 S1 C5 -177.1(3) . . . . ?
C4 C5 Si1 C7 -82.5(3) . . . . ?
S1 C5 Si1 C7 93.6(2) . . . . ?
C4 C5 Si1 C8 34.3(4) . . . . ?
S1 C5 Si1 C8 -149.5(2) . . . . ?
C4 C5 Si1 C6 159.9(3) . . . . ?
S1 C5 Si1 C6 -23.9(3) . . . . ?
C7 Si1 C6 C9 172.9(2) . . . . ?
C8 Si1 C6 C9 49.1(3) . . . . ?
C5 Si1 C6 C9 -70.9(3) . . . . ?
C7 Si1 C6 C10 46.6(3) . . . . ?
C8 Si1 C6 C10 -77.2(3) . . . . ?
C5 Si1 C6 C10 162.8(2) . . . . ?
C8 Si1 C7 C12 -51.8(3) . . . . ?
C5 Si1 C7 C12 63.3(3) . . . . ?
C6 Si1 C7 C12 -179.4(2) . . . . ?
C8 Si1 C7 C11 -177.0(2) . . . . ?
C5 Si1 C7 C11 -62.0(3) . . . . ?
C6 Si1 C7 C11 55.4(3) . . . . ?
C7 Si1 C8 C13 -60.5(3) . . . . ?
C5 Si1 C8 C13 -175.7(3) . . . . ?
C6 Si1 C8 C13 63.1(3) . . . . ?
C7 Si1 C8 C14 169.9(3) . . . . ?
C5 Si1 C8 C14 54.6(3) . . . . ?
C6 Si1 C8 C14 -66.5(3) . . . . ?

_refine_diff_density_max         1.567
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.089


####################################################################### 
# 
# 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_mk251c
_database_code_depnum_ccdc_archive 'CCDC 1986444'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H44 Br2 O2 S2 Si2'
_chemical_formula_weight         692.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.2294(16)
_cell_length_b                   9.6130(12)
_cell_length_c                   28.292(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.195(3)
_cell_angle_gamma                90
_cell_volume                     3320.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3533
_cell_measurement_theta_min      3.014
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.662
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8153
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12383
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.014
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3776
_reflns_number_gt                2663
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+16.8914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3776
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.5502(3) 0.2726(4) 0.19995(14) 0.0789(13) Uani 1 1 d . . . . .
C1 C 0.4883(3) 0.2067(4) 0.22279(14) 0.0388(10) Uani 1 1 d . . . . .
C2 C 0.3842(3) 0.1515(4) 0.20285(13) 0.0305(8) Uani 1 1 d . . . . .
C3 C 0.3153(3) 0.0542(4) 0.21893(13) 0.0370(9) Uani 1 1 d . . . . .
C4 C 0.2211(3) 0.0326(5) 0.18935(14) 0.0424(10) Uani 1 1 d . . . . .
H1 H 0.166428 -0.032156 0.196047 0.051 Uiso 1 1 calc R U . . .
C5 C 0.2162(3) 0.1148(4) 0.14970(13) 0.0301(8) Uani 1 1 d . . . . .
S1 S 0.33191(7) 0.21494(11) 0.14922(3) 0.0358(2) Uani 1 1 d . . . . .
Br1 Br 0.34266(5) -0.05304(7) 0.27381(2) 0.0798(3) Uani 1 1 d . . . . .
Si1 Si 0.10498(8) 0.11524(11) 0.10054(3) 0.0277(2) Uani 1 1 d . . . . .
C6 C 0.1110(3) 0.2856(4) 0.06776(14) 0.0380(9) Uani 1 1 d . . . . .
H2 H 0.188913 0.300436 0.061316 0.046 Uiso 1 1 calc R U . . .
C7 C 0.1366(3) -0.0316(4) 0.05884(13) 0.0366(9) Uani 1 1 d . . . . .
H3 H 0.079090 -0.030066 0.032806 0.044 Uiso 1 1 calc R U . . .
C8 C -0.0275(3) 0.0770(4) 0.12897(14) 0.0375(9) Uani 1 1 d . . . . .
H4 H -0.017803 -0.016628 0.143155 0.045 Uiso 1 1 calc R U . . .
C9 C 0.0759(5) 0.4125(5) 0.09515(19) 0.0606(14) Uani 1 1 d . . . . .
H5 H 0.087033 0.495645 0.076606 0.091 Uiso 1 1 calc R U . . .
H6 H 0.119186 0.418498 0.124866 0.091 Uiso 1 1 calc R U . . .
H7 H -0.001006 0.404309 0.101462 0.091 Uiso 1 1 calc R U . . .
C10 C 0.0475(4) 0.2816(5) 0.01905(15) 0.0504(12) Uani 1 1 d . . . . .
H8 H -0.028424 0.257861 0.023269 0.076 Uiso 1 1 calc R U . . .
H9 H 0.079810 0.212314 -0.000827 0.076 Uiso 1 1 calc R U . . .
H10 H 0.051212 0.372183 0.004105 0.076 Uiso 1 1 calc R U . . .
C11 C 0.2466(4) -0.0106(6) 0.03624(18) 0.0578(13) Uani 1 1 d . . . . .
H11 H 0.305407 -0.011686 0.060716 0.087 Uiso 1 1 calc R U . . .
H12 H 0.246257 0.078054 0.019880 0.087 Uiso 1 1 calc R U . . .
H13 H 0.257717 -0.085027 0.013850 0.087 Uiso 1 1 calc R U . . .
C12 C 0.1322(4) -0.1748(5) 0.08197(18) 0.0564(13) Uani 1 1 d . . . . .
H14 H 0.147798 -0.245792 0.058924 0.085 Uiso 1 1 calc R U . . .
H15 H 0.059804 -0.190103 0.093332 0.085 Uiso 1 1 calc R U . . .
H16 H 0.186255 -0.179555 0.108354 0.085 Uiso 1 1 calc R U . . .
C13 C -0.1248(3) 0.0634(6) 0.09293(19) 0.0563(13) Uani 1 1 d . . . . .
H17 H -0.189444 0.036643 0.109073 0.084 Uiso 1 1 calc R U . . .
H18 H -0.108847 -0.006913 0.069715 0.084 Uiso 1 1 calc R U . . .
H19 H -0.137702 0.151949 0.077138 0.084 Uiso 1 1 calc R U . . .
C14 C -0.0571(4) 0.1720(7) 0.1699(2) 0.0735(17) Uani 1 1 d . . . . .
H20 H -0.070896 0.265387 0.157980 0.110 Uiso 1 1 calc R U . . .
H21 H 0.003204 0.174032 0.193652 0.110 Uiso 1 1 calc R U . . .
H22 H -0.122186 0.136785 0.183859 0.110 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
O1 C1 1.203(5) . ?
C1 C2 1.463(5) . ?
C1 C1 1.550(8) 2_655 ?
C2 C3 1.355(5) . ?
C2 S1 1.725(3) . ?
C3 C4 1.401(5) . ?
C3 Br1 1.878(3) . ?
C4 C5 1.371(5) . ?
C4 H1 0.9400 . ?
C5 S1 1.712(3) . ?
C5 Si1 1.890(3) . ?
Si1 C8 1.885(4) . ?
Si1 C6 1.885(4) . ?
Si1 C7 1.893(4) . ?
C6 C9 1.520(7) . ?
C6 C10 1.544(5) . ?
C6 H2 0.9900 . ?
C7 C12 1.527(6) . ?
C7 C11 1.534(6) . ?
C7 H3 0.9900 . ?
C8 C13 1.528(5) . ?
C8 C14 1.533(7) . ?
C8 H4 0.9900 . ?
C9 H5 0.9700 . ?
C9 H6 0.9700 . ?
C9 H7 0.9700 . ?
C10 H8 0.9700 . ?
C10 H9 0.9700 . ?
C10 H10 0.9700 . ?
C11 H11 0.9700 . ?
C11 H12 0.9700 . ?
C11 H13 0.9700 . ?
C12 H14 0.9700 . ?
C12 H15 0.9700 . ?
C12 H16 0.9700 . ?
C13 H17 0.9700 . ?
C13 H18 0.9700 . ?
C13 H19 0.9700 . ?
C14 H20 0.9700 . ?
C14 H21 0.9700 . ?
C14 H22 0.9700 . ?

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 123.0(4) . . ?
O1 C1 C1 116.6(4) . 2_655 ?
C2 C1 C1 119.4(4) . 2_655 ?
C3 C2 C1 131.7(3) . . ?
C3 C2 S1 109.4(2) . . ?
C1 C2 S1 118.9(3) . . ?
C2 C3 C4 114.1(3) . . ?
C2 C3 Br1 124.8(3) . . ?
C4 C3 Br1 121.0(3) . . ?
C5 C4 C3 113.6(3) . . ?
C5 C4 H1 123.2 . . ?
C3 C4 H1 123.2 . . ?
C4 C5 S1 109.4(3) . . ?
C4 C5 Si1 126.9(3) . . ?
S1 C5 Si1 123.6(2) . . ?
C5 S1 C2 93.46(17) . . ?
C8 Si1 C6 115.95(19) . . ?
C8 Si1 C5 106.61(17) . . ?
C6 Si1 C5 108.51(16) . . ?
C8 Si1 C7 109.34(18) . . ?
C6 Si1 C7 109.03(19) . . ?
C5 Si1 C7 107.04(17) . . ?
C9 C6 C10 109.4(4) . . ?
C9 C6 Si1 115.2(3) . . ?
C10 C6 Si1 112.7(3) . . ?
C9 C6 H2 106.3 . . ?
C10 C6 H2 106.3 . . ?
Si1 C6 H2 106.3 . . ?
C12 C7 C11 110.5(4) . . ?
C12 C7 Si1 113.1(3) . . ?
C11 C7 Si1 112.1(3) . . ?
C12 C7 H3 106.9 . . ?
C11 C7 H3 106.9 . . ?
Si1 C7 H3 106.9 . . ?
C13 C8 C14 110.3(4) . . ?
C13 C8 Si1 112.8(3) . . ?
C14 C8 Si1 116.8(3) . . ?
C13 C8 H4 105.3 . . ?
C14 C8 H4 105.3 . . ?
Si1 C8 H4 105.3 . . ?
C6 C9 H5 109.5 . . ?
C6 C9 H6 109.5 . . ?
H5 C9 H6 109.5 . . ?
C6 C9 H7 109.5 . . ?
H5 C9 H7 109.5 . . ?
H6 C9 H7 109.5 . . ?
C6 C10 H8 109.5 . . ?
C6 C10 H9 109.5 . . ?
H8 C10 H9 109.5 . . ?
C6 C10 H10 109.5 . . ?
H8 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
C7 C11 H11 109.5 . . ?
C7 C11 H12 109.5 . . ?
H11 C11 H12 109.5 . . ?
C7 C11 H13 109.5 . . ?
H11 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
C7 C12 H14 109.5 . . ?
C7 C12 H15 109.5 . . ?
H14 C12 H15 109.5 . . ?
C7 C12 H16 109.5 . . ?
H14 C12 H16 109.5 . . ?
H15 C12 H16 109.5 . . ?
C8 C13 H17 109.5 . . ?
C8 C13 H18 109.5 . . ?
H17 C13 H18 109.5 . . ?
C8 C13 H19 109.5 . . ?
H17 C13 H19 109.5 . . ?
H18 C13 H19 109.5 . . ?
C8 C14 H20 109.5 . . ?
C8 C14 H21 109.5 . . ?
H20 C14 H21 109.5 . . ?
C8 C14 H22 109.5 . . ?
H20 C14 H22 109.5 . . ?
H21 C14 H22 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
O1 C1 C2 C3 164.7(5) . . . . ?
C1 C1 C2 C3 -27.6(6) 2_655 . . . ?
O1 C1 C2 S1 -15.5(6) . . . . ?
C1 C1 C2 S1 152.3(2) 2_655 . . . ?
C1 C2 C3 C4 178.7(4) . . . . ?
S1 C2 C3 C4 -1.2(5) . . . . ?
C1 C2 C3 Br1 -4.8(7) . . . . ?
S1 C2 C3 Br1 175.4(2) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
Br1 C3 C4 C5 -177.0(3) . . . . ?
C3 C4 C5 S1 1.7(5) . . . . ?
C3 C4 C5 Si1 178.7(3) . . . . ?
C4 C5 S1 C2 -2.0(3) . . . . ?
Si1 C5 S1 C2 -179.1(3) . . . . ?
C3 C2 S1 C5 1.8(3) . . . . ?
C1 C2 S1 C5 -178.0(3) . . . . ?
C4 C5 Si1 C8 34.2(4) . . . . ?
S1 C5 Si1 C8 -149.2(3) . . . . ?
C4 C5 Si1 C6 159.8(4) . . . . ?
S1 C5 Si1 C6 -23.6(3) . . . . ?
C4 C5 Si1 C7 -82.7(4) . . . . ?
S1 C5 Si1 C7 93.9(3) . . . . ?
C8 Si1 C6 C9 50.1(4) . . . . ?
C5 Si1 C6 C9 -69.8(4) . . . . ?
C7 Si1 C6 C9 174.0(3) . . . . ?
C8 Si1 C6 C10 -76.5(4) . . . . ?
C5 Si1 C6 C10 163.7(3) . . . . ?
C7 Si1 C6 C10 47.4(4) . . . . ?
C8 Si1 C7 C12 -51.5(3) . . . . ?
C6 Si1 C7 C12 -179.2(3) . . . . ?
C5 Si1 C7 C12 63.6(3) . . . . ?
C8 Si1 C7 C11 -177.2(3) . . . . ?
C6 Si1 C7 C11 55.1(3) . . . . ?
C5 Si1 C7 C11 -62.1(3) . . . . ?
C6 Si1 C8 C13 63.3(4) . . . . ?
C5 Si1 C8 C13 -175.8(3) . . . . ?
C7 Si1 C8 C13 -60.4(4) . . . . ?
C6 Si1 C8 C14 -66.0(4) . . . . ?
C5 Si1 C8 C14 54.9(4) . . . . ?
C7 Si1 C8 C14 170.2(4) . . . . ?

_refine_diff_density_max         1.550
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.082


####################################################################### 
# 
# 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_mk251f
_database_code_depnum_ccdc_archive 'CCDC 1986447'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT111_mk251f              
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit
RESPONSE: The crystal is disordered regarding molecular direction in approx. 2:1 ratio, not in 1:1.
;
_vrf_PLAT113_mk251f              
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       C2/c Check
RESPONSE: A completely random (1:1) orientation would give the centrosymmetric C2/c space group, however, in this case, the R1 factor increased from 3.56% to 9.15%.
;
# Added during the CSD deposition process: Wednesday 26 February 2020 02:05 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H45 Br O2 S2 Si2'
_chemical_formula_weight         613.85

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

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'

_cell_length_a                   12.2344(17)
_cell_length_b                   9.4516(14)
_cell_length_c                   27.594(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.677(3)
_cell_angle_gamma                90
_cell_volume                     3189.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3825
_cell_measurement_theta_min      3.122
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.517
_shelx_estimated_absorpt_T_min   0.685
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9152
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14623
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.075
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.937
_reflns_number_total             6673
_reflns_number_gt                5761
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_max     0.836
_reflns_Friedel_fraction_full    0.876

_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.
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+0.4142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2317 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.122(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6673
_refine_ls_number_parameters     338
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.4983(3) 0.2390(5) 0.69688(17) 0.0692(14) Uani 1 1 d . . . . .
C1 C 0.5643(4) 0.1837(5) 0.6707(2) 0.0377(12) Uani 1 1 d . . . . .
C2 C 0.6728(4) 0.1377(5) 0.68880(16) 0.0294(10) Uani 1 1 d . . . . .
C3 C 0.7447(4) 0.0427(5) 0.67042(17) 0.0326(10) Uani 1 1 d . . . . .
H3 H 0.731262 -0.007226 0.640967 0.039 Uiso 0.328(2) 1 calc R U P A 1
C4 C 0.8400(4) 0.0258(5) 0.69909(17) 0.0328(10) Uani 1 1 d . . . . .
H4 H 0.896473 -0.038373 0.691207 0.039 Uiso 1 1 calc R U . . .
C5 C 0.8447(3) 0.1099(4) 0.73943(16) 0.0253(9) Uani 1 1 d . . . . .
S1 S 0.72521(9) 0.20553(12) 0.74250(4) 0.0332(3) Uani 1 1 d . . . . .
Br1 Br 0.71339(5) -0.07229(8) 0.61815(2) 0.0387(3) Uani 0.672(2) 1 d . . P A 2
O2 O 0.6069(3) 0.2451(5) 0.59066(18) 0.0794(16) Uani 1 1 d . . . . .
C6 C 0.5401(4) 0.1863(5) 0.6155(2) 0.0387(12) Uani 1 1 d . . . . .
C7 C 0.4351(3) 0.1364(5) 0.59695(16) 0.0285(10) Uani 1 1 d . . . . .
C8 C 0.3623(4) 0.0483(5) 0.61734(18) 0.0383(12) Uani 1 1 d . . . . .
H8 H 0.373713 0.005644 0.648256 0.046 Uiso 0.672(2) 1 calc R U P A 2
C9 C 0.2669(4) 0.0262(5) 0.58764(17) 0.0343(11) Uani 1 1 d . . . . .
H9 H 0.208671 -0.033937 0.596591 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2669(3) 0.1000(4) 0.54487(15) 0.0246(9) Uani 1 1 d . . . . .
S2 S 0.38702(8) 0.19217(12) 0.54052(4) 0.0311(3) Uani 1 1 d . . . . .
Br2 Br 0.39486(12) -0.0654(2) 0.66693(5) 0.0459(6) Uani 0.328(2) 1 d . . P A 1
Si1 Si 0.95561(8) 0.11732(12) 0.78831(4) 0.0224(3) Uani 1 1 d . . . . .
C11 C 0.9501(4) 0.2980(5) 0.8179(2) 0.0409(13) Uani 1 1 d . . . . .
H11 H 0.871417 0.315893 0.824581 0.049 Uiso 1 1 calc R U . . .
C12 C 1.0876(3) 0.0700(5) 0.75882(16) 0.0286(9) Uani 1 1 d . . . . .
H12 H 1.077320 -0.027622 0.745492 0.034 Uiso 1 1 calc R U . . .
C13 C 0.9218(4) -0.0226(5) 0.83452(16) 0.0294(10) Uani 1 1 d . . . . .
H13 H 0.979600 -0.018389 0.860855 0.035 Uiso 1 1 calc R U . . .
C14 C 0.9860(5) 0.4187(6) 0.7854(3) 0.070(2) Uani 1 1 d . . . . .
H14 H 0.972609 0.509258 0.801525 0.106 Uiso 1 1 calc R U . . .
H14A H 0.944323 0.415182 0.754596 0.106 Uiso 1 1 calc R U . . .
H14B H 1.064179 0.409372 0.779346 0.106 Uiso 1 1 calc R U . . .
C15 C 1.0113(5) 0.3022(7) 0.8672(2) 0.0636(19) Uani 1 1 d . . . . .
H15 H 1.088712 0.280353 0.862878 0.095 Uiso 1 1 calc R U . . .
H15A H 0.979643 0.232228 0.888946 0.095 Uiso 1 1 calc R U . . .
H15B H 1.004677 0.396826 0.881406 0.095 Uiso 1 1 calc R U . . .
C16 C 1.1192(5) 0.1642(7) 0.7155(2) 0.0560(16) Uani 1 1 d . . . . .
H16 H 1.142545 0.257333 0.727473 0.084 Uiso 1 1 calc R U . . .
H16A H 1.055872 0.175110 0.693260 0.084 Uiso 1 1 calc R U . . .
H16B H 1.179256 0.119637 0.698381 0.084 Uiso 1 1 calc R U . . .
C17 C 1.1834(4) 0.0608(6) 0.79595(18) 0.0369(11) Uani 1 1 d . . . . .
H17 H 1.248698 0.026655 0.779887 0.055 Uiso 1 1 calc R U . . .
H17A H 1.164631 -0.004876 0.821910 0.055 Uiso 1 1 calc R U . . .
H17B H 1.197842 0.154718 0.809746 0.055 Uiso 1 1 calc R U . . .
C18 C 0.9245(5) -0.1726(5) 0.81265(18) 0.0425(13) Uani 1 1 d . . . . .
H18 H 0.904864 -0.241870 0.837361 0.064 Uiso 1 1 calc R U . . .
H18A H 0.998246 -0.192971 0.801556 0.064 Uiso 1 1 calc R U . . .
H18B H 0.872199 -0.178443 0.785149 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8124(4) 0.0050(8) 0.8578(2) 0.0501(15) Uani 1 1 d . . . . .
H19 H 0.754125 0.006344 0.832658 0.075 Uiso 1 1 calc R U . . .
H19A H 0.814883 0.096446 0.874507 0.075 Uiso 1 1 calc R U . . .
H19B H 0.797761 -0.070197 0.881205 0.075 Uiso 1 1 calc R U . . .
C20 C 0.1635(4) 0.2765(5) 0.4621(2) 0.0392(12) Uani 1 1 d . . . . .
H20 H 0.242438 0.292931 0.455489 0.047 Uiso 1 1 calc R U . . .
C21 C 0.1903(4) -0.0429(5) 0.45093(16) 0.0301(10) Uani 1 1 d . . . . .
H21 H 0.133073 -0.039245 0.424321 0.036 Uiso 1 1 calc R U . . .
C22 C 0.0237(3) 0.0597(5) 0.52427(15) 0.0272(9) Uani 1 1 d . . . . .
H22 H 0.033010 -0.036334 0.539040 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1039(5) 0.2750(6) 0.4123(2) 0.0531(16) Uani 1 1 d . . . . .
H23 H 0.026852 0.250330 0.416300 0.080 Uiso 1 1 calc R U . . .
H23A H 0.137957 0.204898 0.391345 0.080 Uiso 1 1 calc R U . . .
H23B H 0.108705 0.368865 0.397384 0.080 Uiso 1 1 calc R U . . .
C24 C 0.1266(5) 0.4036(6) 0.4908(3) 0.0638(18) Uani 1 1 d . . . . .
H24 H 0.150034 0.490508 0.474753 0.096 Uiso 1 1 calc R U . . .
H24A H 0.159204 0.399509 0.523611 0.096 Uiso 1 1 calc R U . . .
H24B H 0.046721 0.402853 0.492535 0.096 Uiso 1 1 calc R U . . .
C25 C 0.3018(4) -0.0182(7) 0.42731(19) 0.0463(14) Uani 1 1 d . . . . .
H25 H 0.360155 -0.019633 0.452411 0.069 Uiso 1 1 calc R U . . .
H25A H 0.301231 0.073837 0.410945 0.069 Uiso 1 1 calc R U . . .
H25B H 0.314708 -0.093150 0.403616 0.069 Uiso 1 1 calc R U . . .
C26 C 0.1856(5) -0.1906(5) 0.47311(19) 0.0429(13) Uani 1 1 d . . . . .
H26 H 0.204377 -0.261063 0.448646 0.064 Uiso 1 1 calc R U . . .
H26A H 0.111664 -0.208962 0.484277 0.064 Uiso 1 1 calc R U . . .
H26B H 0.237891 -0.196715 0.500628 0.064 Uiso 1 1 calc R U . . .
C27 C -0.0708(4) 0.0461(5) 0.48677(18) 0.0344(11) Uani 1 1 d . . . . .
H27 H -0.136869 0.014969 0.502929 0.052 Uiso 1 1 calc R U . . .
H27A H -0.051534 -0.023310 0.462069 0.052 Uiso 1 1 calc R U . . .
H27B H -0.084320 0.138143 0.471344 0.052 Uiso 1 1 calc R U . . .
C28 C -0.0075(5) 0.1576(6) 0.5656(2) 0.0504(15) Uani 1 1 d . . . . .
H28 H -0.025553 0.251409 0.552536 0.076 Uiso 1 1 calc R U . . .
H28A H 0.054057 0.165416 0.588940 0.076 Uiso 1 1 calc R U . . .
H28B H -0.071109 0.118721 0.581782 0.076 Uiso 1 1 calc R U . . .
Si2 Si 0.15737(8) 0.10145(12) 0.49505(4) 0.0227(3) Uani 1 1 d . . . . .


_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
O1 C1 1.216(6) . ?
C1 C2 1.470(6) . ?
C1 C6 1.543(5) . ?
C2 C3 1.365(6) . ?
C2 S1 1.721(4) . ?
C3 C4 1.399(7) . ?
C3 Br1 1.837(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(6) . ?
C4 H4 0.9500 . ?
C5 S1 1.723(4) . ?
C5 Si1 1.886(4) . ?
O2 C6 1.216(6) . ?
C6 C7 1.449(6) . ?
C7 C8 1.354(6) . ?
C7 S2 1.730(4) . ?
C8 C9 1.421(6) . ?
C8 Br2 1.776(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(6) . ?
C9 H9 0.9500 . ?
C10 S2 1.716(4) . ?
C10 Si2 1.892(4) . ?
Si1 C12 1.883(4) . ?
Si1 C13 1.891(5) . ?
Si1 C11 1.895(4) . ?
C11 C14 1.522(9) . ?
C11 C15 1.536(8) . ?
C11 H11 1.0000 . ?
C12 C17 1.536(6) . ?
C12 C16 1.548(7) . ?
C12 H12 1.0000 . ?
C13 C19 1.524(6) . ?
C13 C18 1.542(7) . ?
C13 H13 1.0000 . ?
C14 H14 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 H19 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C24 1.515(8) . ?
C20 C23 1.537(7) . ?
C20 Si2 1.891(5) . ?
C20 H20 1.0000 . ?
C21 C26 1.526(7) . ?
C21 C25 1.547(7) . ?
C21 Si2 1.880(5) . ?
C21 H21 1.0000 . ?
C22 C28 1.525(7) . ?
C22 C27 1.534(6) . ?
C22 Si2 1.886(4) . ?
C22 H22 1.0000 . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?

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 122.3(5) . . ?
O1 C1 C6 117.9(4) . . ?
C2 C1 C6 119.0(4) . . ?
C3 C2 C1 130.8(4) . . ?
C3 C2 S1 109.7(3) . . ?
C1 C2 S1 119.5(3) . . ?
C2 C3 C4 113.6(4) . . ?
C2 C3 Br1 124.0(3) . . ?
C4 C3 Br1 121.8(3) . . ?
C2 C3 H3 123.2 . . ?
C4 C3 H3 123.2 . . ?
C5 C4 C3 114.1(4) . . ?
C5 C4 H4 122.9 . . ?
C3 C4 H4 122.9 . . ?
C4 C5 S1 109.2(3) . . ?
C4 C5 Si1 128.1(3) . . ?
S1 C5 Si1 122.6(2) . . ?
C2 S1 C5 93.3(2) . . ?
O2 C6 C7 123.6(5) . . ?
O2 C6 C1 116.9(4) . . ?
C7 C6 C1 119.1(4) . . ?
C8 C7 C6 129.9(4) . . ?
C8 C7 S2 110.5(3) . . ?
C6 C7 S2 119.6(3) . . ?
C7 C8 C9 112.9(4) . . ?
C7 C8 Br2 123.8(3) . . ?
C9 C8 Br2 121.2(4) . . ?
C7 C8 H8 123.5 . . ?
C9 C8 H8 123.5 . . ?
C10 C9 C8 113.7(4) . . ?
C10 C9 H9 123.2 . . ?
C8 C9 H9 123.2 . . ?
C9 C10 S2 109.9(3) . . ?
C9 C10 Si2 127.7(3) . . ?
S2 C10 Si2 122.4(2) . . ?
C10 S2 C7 93.0(2) . . ?
C12 Si1 C5 106.87(19) . . ?
C12 Si1 C13 109.4(2) . . ?
C5 Si1 C13 106.79(19) . . ?
C12 Si1 C11 116.2(2) . . ?
C5 Si1 C11 107.9(2) . . ?
C13 Si1 C11 109.2(2) . . ?
C14 C11 C15 111.1(5) . . ?
C14 C11 Si1 114.1(4) . . ?
C15 C11 Si1 112.5(4) . . ?
C14 C11 H11 106.2 . . ?
C15 C11 H11 106.2 . . ?
Si1 C11 H11 106.2 . . ?
C17 C12 C16 110.1(4) . . ?
C17 C12 Si1 111.8(3) . . ?
C16 C12 Si1 115.7(3) . . ?
C17 C12 H12 106.1 . . ?
C16 C12 H12 106.1 . . ?
Si1 C12 H12 106.1 . . ?
C19 C13 C18 110.6(4) . . ?
C19 C13 Si1 112.1(4) . . ?
C18 C13 Si1 111.8(3) . . ?
C19 C13 H13 107.3 . . ?
C18 C13 H13 107.3 . . ?
Si1 C13 H13 107.3 . . ?
C11 C14 H14 109.5 . . ?
C11 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C15 H15 109.5 . . ?
C11 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C16 H16 109.5 . . ?
C12 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C17 H17 109.5 . . ?
C12 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C18 H18 109.5 . . ?
C13 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C19 H19 109.5 . . ?
C13 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C24 C20 C23 109.5(5) . . ?
C24 C20 Si2 115.2(4) . . ?
C23 C20 Si2 113.5(4) . . ?
C24 C20 H20 106.0 . . ?
C23 C20 H20 106.0 . . ?
Si2 C20 H20 106.0 . . ?
C26 C21 C25 110.5(4) . . ?
C26 C21 Si2 113.2(3) . . ?
C25 C21 Si2 111.8(3) . . ?
C26 C21 H21 107.0 . . ?
C25 C21 H21 107.0 . . ?
Si2 C21 H21 107.0 . . ?
C28 C22 C27 110.8(4) . . ?
C28 C22 Si2 115.6(3) . . ?
C27 C22 Si2 112.0(3) . . ?
C28 C22 H22 105.9 . . ?
C27 C22 H22 105.9 . . ?
Si2 C22 H22 105.9 . . ?
C20 C23 H23 109.5 . . ?
C20 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C24 H24 109.5 . . ?
C20 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C25 H25 109.5 . . ?
C21 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C26 H26 109.5 . . ?
C21 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C27 H27 109.5 . . ?
C22 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C28 H28 109.5 . . ?
C22 C28 H28A 109.5 . . ?
H28 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C21 Si2 C22 109.3(2) . . ?
C21 Si2 C20 108.1(2) . . ?
C22 Si2 C20 115.8(2) . . ?
C21 Si2 C10 107.73(19) . . ?
C22 Si2 C10 107.01(19) . . ?
C20 Si2 C10 108.6(2) . . ?

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 159.7(5) . . . . ?
C6 C1 C2 C3 -31.3(8) . . . . ?
O1 C1 C2 S1 -18.8(7) . . . . ?
C6 C1 C2 S1 150.2(4) . . . . ?
C1 C2 C3 C4 -178.9(5) . . . . ?
S1 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C3 Br1 -7.3(8) . . . . ?
S1 C2 C3 Br1 171.3(3) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
Br1 C3 C4 C5 -173.2(4) . . . . ?
C3 C4 C5 S1 2.5(5) . . . . ?
C3 C4 C5 Si1 178.2(4) . . . . ?
C3 C2 S1 C5 1.4(4) . . . . ?
C1 C2 S1 C5 -179.8(4) . . . . ?
C4 C5 S1 C2 -2.2(4) . . . . ?
Si1 C5 S1 C2 -178.2(3) . . . . ?
O1 C1 C6 O2 120.1(4) . . . . ?
C2 C1 C6 O2 -49.4(8) . . . . ?
O1 C1 C6 C7 -52.1(8) . . . . ?
C2 C1 C6 C7 138.4(3) . . . . ?
O2 C6 C7 C8 166.5(6) . . . . ?
C1 C6 C7 C8 -21.9(8) . . . . ?
O2 C6 C7 S2 -13.9(8) . . . . ?
C1 C6 C7 S2 157.7(4) . . . . ?
C6 C7 C8 C9 179.2(5) . . . . ?
S2 C7 C8 C9 -0.5(6) . . . . ?
C6 C7 C8 Br2 -17.1(8) . . . . ?
S2 C7 C8 Br2 163.3(3) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
Br2 C8 C9 C10 -165.2(4) . . . . ?
C8 C9 C10 S2 1.9(5) . . . . ?
C8 C9 C10 Si2 179.9(4) . . . . ?
C9 C10 S2 C7 -1.9(4) . . . . ?
Si2 C10 S2 C7 -180.0(3) . . . . ?
C8 C7 S2 C10 1.3(4) . . . . ?
C6 C7 S2 C10 -178.3(4) . . . . ?
C4 C5 Si1 C12 30.1(5) . . . . ?
S1 C5 Si1 C12 -154.7(3) . . . . ?
C4 C5 Si1 C13 -86.9(5) . . . . ?
S1 C5 Si1 C13 88.3(3) . . . . ?
C4 C5 Si1 C11 155.8(4) . . . . ?
S1 C5 Si1 C11 -29.0(4) . . . . ?
C12 Si1 C11 C14 50.4(5) . . . . ?
C5 Si1 C11 C14 -69.5(4) . . . . ?
C13 Si1 C11 C14 174.7(4) . . . . ?
C12 Si1 C11 C15 -77.3(5) . . . . ?
C5 Si1 C11 C15 162.7(4) . . . . ?
C13 Si1 C11 C15 47.0(5) . . . . ?
C5 Si1 C12 C17 -175.4(3) . . . . ?
C13 Si1 C12 C17 -60.2(4) . . . . ?
C11 Si1 C12 C17 64.1(4) . . . . ?
C5 Si1 C12 C16 57.3(5) . . . . ?
C13 Si1 C12 C16 172.6(4) . . . . ?
C11 Si1 C12 C16 -63.2(5) . . . . ?
C12 Si1 C13 C19 -176.8(4) . . . . ?
C5 Si1 C13 C19 -61.5(4) . . . . ?
C11 Si1 C13 C19 55.0(4) . . . . ?
C12 Si1 C13 C18 -51.9(4) . . . . ?
C5 Si1 C13 C18 63.4(4) . . . . ?
C11 Si1 C13 C18 179.8(3) . . . . ?
C26 C21 Si2 C22 -51.9(4) . . . . ?
C25 C21 Si2 C22 -177.5(3) . . . . ?
C26 C21 Si2 C20 -178.8(4) . . . . ?
C25 C21 Si2 C20 55.6(4) . . . . ?
C26 C21 Si2 C10 64.0(4) . . . . ?
C25 C21 Si2 C10 -61.6(4) . . . . ?
C28 C22 Si2 C21 172.8(4) . . . . ?
C27 C22 Si2 C21 -59.1(4) . . . . ?
C28 C22 Si2 C20 -64.9(5) . . . . ?
C27 C22 Si2 C20 63.2(4) . . . . ?
C28 C22 Si2 C10 56.4(4) . . . . ?
C27 C22 Si2 C10 -175.5(3) . . . . ?
C24 C20 Si2 C21 173.4(4) . . . . ?
C23 C20 Si2 C21 46.1(4) . . . . ?
C24 C20 Si2 C22 50.5(5) . . . . ?
C23 C20 Si2 C22 -76.8(4) . . . . ?
C24 C20 Si2 C10 -69.9(4) . . . . ?
C23 C20 Si2 C10 162.8(4) . . . . ?
C9 C10 Si2 C21 -90.6(4) . . . . ?
S2 C10 Si2 C21 87.2(3) . . . . ?
C9 C10 Si2 C22 26.8(5) . . . . ?
S2 C10 Si2 C22 -155.4(3) . . . . ?
C9 C10 Si2 C20 152.5(4) . . . . ?
S2 C10 Si2 C20 -29.7(4) . . . . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.052


####################################################################### 
# 
# 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_mk251d
_database_code_depnum_ccdc_archive 'CCDC 1986445'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H44 Br2 O2 S2 Si2'
_chemical_formula_weight         692.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.2570(16)
_cell_length_b                   9.6358(13)
_cell_length_c                   28.442(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.474(3)
_cell_angle_gamma                90
_cell_volume                     3353.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3427
_cell_measurement_theta_min      3.3305
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.636
_shelx_estimated_absorpt_T_min   0.621
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8236
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12733
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.097
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3811
_reflns_number_gt                2453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²+10.2892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3811
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1380
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.0494(3) 0.2734(5) 0.20015(16) 0.0956(17) Uani 1 1 d . . . . .
C1 C 0.9877(4) 0.2072(5) 0.22310(16) 0.0480(12) Uani 1 1 d . . . . .
C2 C 0.8842(3) 0.1520(4) 0.20307(13) 0.0357(9) Uani 1 1 d . . . . .
C3 C 0.8156(3) 0.0547(5) 0.21913(14) 0.0434(11) Uani 1 1 d . . . . .
C4 C 0.7216(4) 0.0327(5) 0.18922(16) 0.0504(12) Uani 1 1 d . . . . .
H1 H 0.667945 -0.031560 0.195688 0.060 Uiso 1 1 calc R U . . .
C5 C 0.7163(3) 0.1140(4) 0.14986(14) 0.0352(9) Uani 1 1 d . . . . .
S1 S 0.83176(8) 0.21461(12) 0.14960(4) 0.0432(3) Uani 1 1 d . . . . .
Br1 Br 0.84319(6) -0.05173(8) 0.27366(2) 0.0954(3) Uani 1 1 d . . . . .
Si1 Si 0.60560(8) 0.11469(12) 0.10074(4) 0.0330(3) Uani 1 1 d . . . . .
C6 C 0.6115(4) 0.2847(5) 0.06831(15) 0.0445(11) Uani 1 1 d . . . . .
H2 H 0.688293 0.299153 0.061897 0.053 Uiso 1 1 calc R U . . .
C7 C 0.6374(4) -0.0318(5) 0.05922(15) 0.0451(11) Uani 1 1 d . . . . .
H3 H 0.580554 -0.029979 0.033447 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4737(3) 0.0762(5) 0.12860(16) 0.0444(11) Uani 1 1 d . . . . .
H4 H 0.483247 -0.016116 0.142706 0.053 Uiso 1 1 calc R U . . .
C9 C 0.5771(6) 0.4114(5) 0.0958(2) 0.0743(17) Uani 1 1 d . . . . .
H5 H 0.586850 0.493535 0.077450 0.111 Uiso 1 1 calc R U . . .
H6 H 0.621099 0.417711 0.124832 0.111 Uiso 1 1 calc R U . . .
H7 H 0.501533 0.402814 0.102545 0.111 Uiso 1 1 calc R U . . .
C10 C 0.5473(4) 0.2821(6) 0.02005(17) 0.0615(14) Uani 1 1 d . . . . .
H8 H 0.471974 0.261349 0.024325 0.092 Uiso 1 1 calc R U . . .
H9 H 0.577417 0.212338 0.000526 0.092 Uiso 1 1 calc R U . . .
H10 H 0.552610 0.371176 0.005207 0.092 Uiso 1 1 calc R U . . .
C11 C 0.7471(4) -0.0104(7) 0.0369(2) 0.0722(16) Uani 1 1 d . . . . .
H11 H 0.805254 -0.012123 0.061096 0.108 Uiso 1 1 calc R U . . .
H12 H 0.746746 0.077509 0.021065 0.108 Uiso 1 1 calc R U . . .
H13 H 0.757890 -0.083368 0.014689 0.108 Uiso 1 1 calc R U . . .
C12 C 0.6324(5) -0.1750(6) 0.0821(2) 0.0693(16) Uani 1 1 d . . . . .
H14 H 0.648888 -0.244837 0.059476 0.104 Uiso 1 1 calc R U . . .
H15 H 0.560474 -0.190492 0.092560 0.104 Uiso 1 1 calc R U . . .
H16 H 0.684882 -0.179661 0.108486 0.104 Uiso 1 1 calc R U . . .
C13 C 0.3768(4) 0.0629(6) 0.0927(2) 0.0668(16) Uani 1 1 d . . . . .
H17 H 0.313632 0.032785 0.108339 0.100 Uiso 1 1 calc R U . . .
H18 H 0.393503 -0.003843 0.069150 0.100 Uiso 1 1 calc R U . . .
H19 H 0.362106 0.151234 0.078094 0.100 Uiso 1 1 calc R U . . .
C14 C 0.4435(5) 0.1725(8) 0.1692(2) 0.087(2) Uani 1 1 d . . . . .
H20 H 0.425722 0.263012 0.156963 0.131 Uiso 1 1 calc R U . . .
H21 H 0.504464 0.179241 0.191963 0.131 Uiso 1 1 calc R U . . .
H22 H 0.381657 0.134952 0.184034 0.131 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
O1 C1 1.211(6) . ?
C1 C2 1.459(5) . ?
C1 C1 1.541(9) 2_755 ?
C2 C3 1.357(6) . ?
C2 S1 1.724(4) . ?
C3 C4 1.406(5) . ?
C3 Br1 1.873(4) . ?
C4 C5 1.365(6) . ?
C4 H1 0.9300 . ?
C5 S1 1.716(4) . ?
C5 Si1 1.887(4) . ?
Si1 C8 1.880(5) . ?
Si1 C6 1.883(4) . ?
Si1 C7 1.896(5) . ?
C6 C9 1.524(8) . ?
C6 C10 1.540(6) . ?
C6 H2 0.9800 . ?
C7 C12 1.528(7) . ?
C7 C11 1.535(7) . ?
C7 H3 0.9800 . ?
C8 C13 1.523(6) . ?
C8 C14 1.544(8) . ?
C8 H4 0.9800 . ?
C9 H5 0.9600 . ?
C9 H6 0.9600 . ?
C9 H7 0.9600 . ?
C10 H8 0.9600 . ?
C10 H9 0.9600 . ?
C10 H10 0.9600 . ?
C11 H11 0.9600 . ?
C11 H12 0.9600 . ?
C11 H13 0.9600 . ?
C12 H14 0.9600 . ?
C12 H15 0.9600 . ?
C12 H16 0.9600 . ?
C13 H17 0.9600 . ?
C13 H18 0.9600 . ?
C13 H19 0.9600 . ?
C14 H20 0.9600 . ?
C14 H21 0.9600 . ?
C14 H22 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
O1 C1 C2 122.6(4) . . ?
O1 C1 C1 116.3(4) . 2_755 ?
C2 C1 C1 120.1(5) . 2_755 ?
C3 C2 C1 131.5(4) . . ?
C3 C2 S1 109.5(3) . . ?
C1 C2 S1 119.1(3) . . ?
C2 C3 C4 113.7(3) . . ?
C2 C3 Br1 125.0(3) . . ?
C4 C3 Br1 121.2(3) . . ?
C5 C4 C3 114.0(4) . . ?
C5 C4 H1 123.0 . . ?
C3 C4 H1 123.0 . . ?
C4 C5 S1 109.2(3) . . ?
C4 C5 Si1 127.3(3) . . ?
S1 C5 Si1 123.4(2) . . ?
C5 S1 C2 93.56(19) . . ?
C8 Si1 C6 115.9(2) . . ?
C8 Si1 C5 106.58(19) . . ?
C6 Si1 C5 108.58(18) . . ?
C8 Si1 C7 109.3(2) . . ?
C6 Si1 C7 109.1(2) . . ?
C5 Si1 C7 107.04(19) . . ?
C9 C6 C10 109.2(4) . . ?
C9 C6 Si1 115.2(4) . . ?
C10 C6 Si1 113.0(3) . . ?
C9 C6 H2 106.3 . . ?
C10 C6 H2 106.3 . . ?
Si1 C6 H2 106.3 . . ?
C12 C7 C11 110.8(5) . . ?
C12 C7 Si1 113.1(3) . . ?
C11 C7 Si1 112.1(4) . . ?
C12 C7 H3 106.8 . . ?
C11 C7 H3 106.8 . . ?
Si1 C7 H3 106.8 . . ?
C13 C8 C14 109.9(5) . . ?
C13 C8 Si1 113.0(3) . . ?
C14 C8 Si1 116.6(3) . . ?
C13 C8 H4 105.5 . . ?
C14 C8 H4 105.5 . . ?
Si1 C8 H4 105.5 . . ?
C6 C9 H5 109.5 . . ?
C6 C9 H6 109.5 . . ?
H5 C9 H6 109.5 . . ?
C6 C9 H7 109.5 . . ?
H5 C9 H7 109.5 . . ?
H6 C9 H7 109.5 . . ?
C6 C10 H8 109.5 . . ?
C6 C10 H9 109.5 . . ?
H8 C10 H9 109.5 . . ?
C6 C10 H10 109.5 . . ?
H8 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
C7 C11 H11 109.5 . . ?
C7 C11 H12 109.5 . . ?
H11 C11 H12 109.5 . . ?
C7 C11 H13 109.5 . . ?
H11 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
C7 C12 H14 109.5 . . ?
C7 C12 H15 109.5 . . ?
H14 C12 H15 109.5 . . ?
C7 C12 H16 109.5 . . ?
H14 C12 H16 109.5 . . ?
H15 C12 H16 109.5 . . ?
C8 C13 H17 109.5 . . ?
C8 C13 H18 109.5 . . ?
H17 C13 H18 109.5 . . ?
C8 C13 H19 109.5 . . ?
H17 C13 H19 109.5 . . ?
H18 C13 H19 109.5 . . ?
C8 C14 H20 109.5 . . ?
C8 C14 H21 109.5 . . ?
H20 C14 H21 109.5 . . ?
C8 C14 H22 109.5 . . ?
H20 C14 H22 109.5 . . ?
H21 C14 H22 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
O1 C1 C2 C3 164.8(6) . . . . ?
C1 C1 C2 C3 -27.0(7) 2_755 . . . ?
O1 C1 C2 S1 -15.4(7) . . . . ?
C1 C1 C2 S1 152.7(2) 2_755 . . . ?
C1 C2 C3 C4 178.8(5) . . . . ?
S1 C2 C3 C4 -0.9(6) . . . . ?
C1 C2 C3 Br1 -5.0(8) . . . . ?
S1 C2 C3 Br1 175.3(3) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
Br1 C3 C4 C5 -176.9(4) . . . . ?
C3 C4 C5 S1 1.8(6) . . . . ?
C3 C4 C5 Si1 179.0(4) . . . . ?
C4 C5 S1 C2 -2.0(4) . . . . ?
Si1 C5 S1 C2 -179.3(3) . . . . ?
C3 C2 S1 C5 1.7(4) . . . . ?
C1 C2 S1 C5 -178.1(4) . . . . ?
C4 C5 Si1 C8 34.0(5) . . . . ?
S1 C5 Si1 C8 -149.2(3) . . . . ?
C4 C5 Si1 C6 159.6(4) . . . . ?
S1 C5 Si1 C6 -23.6(4) . . . . ?
C4 C5 Si1 C7 -82.8(5) . . . . ?
S1 C5 Si1 C7 94.0(3) . . . . ?
C8 Si1 C6 C9 50.6(4) . . . . ?
C5 Si1 C6 C9 -69.2(4) . . . . ?
C7 Si1 C6 C9 174.4(4) . . . . ?
C8 Si1 C6 C10 -75.8(4) . . . . ?
C5 Si1 C6 C10 164.4(4) . . . . ?
C7 Si1 C6 C10 48.0(4) . . . . ?
C8 Si1 C7 C12 -51.2(4) . . . . ?
C6 Si1 C7 C12 -178.9(3) . . . . ?
C5 Si1 C7 C12 63.8(4) . . . . ?
C8 Si1 C7 C11 -177.3(3) . . . . ?
C6 Si1 C7 C11 55.0(4) . . . . ?
C5 Si1 C7 C11 -62.3(4) . . . . ?
C6 Si1 C8 C13 63.2(4) . . . . ?
C5 Si1 C8 C13 -175.9(4) . . . . ?
C7 Si1 C8 C13 -60.5(4) . . . . ?
C6 Si1 C8 C14 -65.5(5) . . . . ?
C5 Si1 C8 C14 55.5(5) . . . . ?
C7 Si1 C8 C14 170.8(4) . . . . ?

_refine_diff_density_max         1.479
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.083


####################################################################### 
# 
# 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_mk251b
_database_code_depnum_ccdc_archive 'CCDC 1986443'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H44 Br2 O2 S2 Si2'
_chemical_formula_weight         692.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.2000(17)
_cell_length_b                   9.5964(12)
_cell_length_c                   28.151(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.890(4)
_cell_angle_gamma                90
_cell_volume                     3291.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3873
_cell_measurement_theta_min      3.026
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.685
_shelx_estimated_absorpt_T_min   0.616
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8227
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14027
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.026
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3752
_reflns_number_gt                2799
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+11.3524P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3752
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.5513(2) 0.2713(4) 0.19970(12) 0.0619(10) Uani 1 1 d . . . . .
C1 C 0.4882(3) 0.2052(4) 0.22273(13) 0.0313(8) Uani 1 1 d . . . . .
C2 C 0.3842(3) 0.1505(3) 0.20264(11) 0.0231(7) Uani 1 1 d . . . . .
C3 C 0.3145(3) 0.0525(4) 0.21887(12) 0.0292(8) Uani 1 1 d . . . . .
C4 C 0.2197(3) 0.0313(4) 0.18922(13) 0.0339(9) Uani 1 1 d . . . . .
H1 H 0.164122 -0.034053 0.195979 0.041 Uiso 1 1 calc R U . . .
C5 C 0.2158(2) 0.1146(3) 0.14947(11) 0.0233(7) Uani 1 1 d . . . . .
S1 S 0.33219(7) 0.21459(9) 0.14888(3) 0.0274(2) Uani 1 1 d . . . . .
Br1 Br 0.34187(4) -0.05531(6) 0.27388(2) 0.0628(2) Uani 1 1 d . . . . .
Si1 Si 0.10433(7) 0.11539(9) 0.10035(3) 0.0214(2) Uani 1 1 d . . . . .
C6 C 0.1105(3) 0.2861(4) 0.06730(12) 0.0296(8) Uani 1 1 d . . . . .
H2 H 0.189375 0.301755 0.060796 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1360(3) -0.0317(4) 0.05850(12) 0.0283(7) Uani 1 1 d . . . . .
H3 H 0.077915 -0.030342 0.032147 0.034 Uiso 1 1 calc R U . . .
C8 C -0.0286(3) 0.0776(4) 0.12927(12) 0.0294(8) Uani 1 1 d . . . . .
H4 H -0.018906 -0.017303 0.143564 0.035 Uiso 1 1 calc R U . . .
C9 C 0.0739(4) 0.4132(4) 0.09496(16) 0.0472(11) Uani 1 1 d . . . . .
H5 H 0.086157 0.497743 0.076441 0.071 Uiso 1 1 calc R U . . .
H6 H 0.116260 0.418606 0.125412 0.071 Uiso 1 1 calc R U . . .
H7 H -0.004391 0.404886 0.100802 0.071 Uiso 1 1 calc R U . . .
C10 C 0.0475(3) 0.2815(4) 0.01851(13) 0.0391(9) Uani 1 1 d . . . . .
H8 H -0.029332 0.256746 0.022852 0.059 Uiso 1 1 calc R U . . .
H9 H 0.080765 0.211619 -0.001655 0.059 Uiso 1 1 calc R U . . .
H10 H 0.050826 0.373154 0.003312 0.059 Uiso 1 1 calc R U . . .
C11 C 0.2462(3) -0.0099(5) 0.03577(15) 0.0444(10) Uani 1 1 d . . . . .
H11 H 0.305416 -0.009076 0.060638 0.067 Uiso 1 1 calc R U . . .
H12 H 0.245181 0.079201 0.018746 0.067 Uiso 1 1 calc R U . . .
H13 H 0.258590 -0.085865 0.013401 0.067 Uiso 1 1 calc R U . . .
C12 C 0.1315(4) -0.1745(4) 0.08185(15) 0.0432(10) Uani 1 1 d . . . . .
H14 H 0.148316 -0.246544 0.058617 0.065 Uiso 1 1 calc R U . . .
H15 H 0.057915 -0.190374 0.093167 0.065 Uiso 1 1 calc R U . . .
H16 H 0.185530 -0.178678 0.108797 0.065 Uiso 1 1 calc R U . . .
C13 C -0.1261(3) 0.0639(5) 0.09318(16) 0.0436(10) Uani 1 1 d . . . . .
H17 H -0.191994 0.038840 0.109764 0.065 Uiso 1 1 calc R U . . .
H18 H -0.110548 -0.008836 0.070012 0.065 Uiso 1 1 calc R U . . .
H19 H -0.138086 0.152839 0.076632 0.065 Uiso 1 1 calc R U . . .
C14 C -0.0578(4) 0.1724(6) 0.17071(17) 0.0562(13) Uani 1 1 d . . . . .
H20 H -0.073331 0.266613 0.158717 0.084 Uiso 1 1 calc R U . . .
H21 H 0.004070 0.175645 0.194287 0.084 Uiso 1 1 calc R U . . .
H22 H -0.122681 0.135575 0.185569 0.084 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
O1 C1 1.211(5) . ?
C1 C2 1.460(4) . ?
C1 C1 1.548(7) 2_655 ?
C2 C3 1.362(5) . ?
C2 S1 1.725(3) . ?
C3 C4 1.406(4) . ?
C3 Br1 1.878(3) . ?
C4 C5 1.375(5) . ?
C4 H1 0.9500 . ?
C5 S1 1.714(3) . ?
C5 Si1 1.890(3) . ?
Si1 C8 1.887(4) . ?
Si1 C6 1.888(4) . ?
Si1 C7 1.891(4) . ?
C6 C9 1.526(6) . ?
C6 C10 1.540(4) . ?
C6 H2 1.0000 . ?
C7 C12 1.522(5) . ?
C7 C11 1.532(5) . ?
C7 H3 1.0000 . ?
C8 C13 1.530(5) . ?
C8 C14 1.535(6) . ?
C8 H4 1.0000 . ?
C9 H5 0.9800 . ?
C9 H6 0.9800 . ?
C9 H7 0.9800 . ?
C10 H8 0.9800 . ?
C10 H9 0.9800 . ?
C10 H10 0.9800 . ?
C11 H11 0.9800 . ?
C11 H12 0.9800 . ?
C11 H13 0.9800 . ?
C12 H14 0.9800 . ?
C12 H15 0.9800 . ?
C12 H16 0.9800 . ?
C13 H17 0.9800 . ?
C13 H18 0.9800 . ?
C13 H19 0.9800 . ?
C14 H20 0.9800 . ?
C14 H21 0.9800 . ?
C14 H22 0.9800 . ?

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 123.0(3) . . ?
O1 C1 C1 116.1(3) . 2_655 ?
C2 C1 C1 119.9(4) . 2_655 ?
C3 C2 C1 131.5(3) . . ?
C3 C2 S1 109.4(2) . . ?
C1 C2 S1 119.1(2) . . ?
C2 C3 C4 114.2(3) . . ?
C2 C3 Br1 124.7(2) . . ?
C4 C3 Br1 121.0(3) . . ?
C5 C4 C3 113.1(3) . . ?
C5 C4 H1 123.5 . . ?
C3 C4 H1 123.5 . . ?
C4 C5 S1 109.8(2) . . ?
C4 C5 Si1 126.3(2) . . ?
S1 C5 Si1 123.83(18) . . ?
C5 S1 C2 93.46(15) . . ?
C8 Si1 C6 115.86(17) . . ?
C8 Si1 C5 106.64(15) . . ?
C6 Si1 C5 108.59(14) . . ?
C8 Si1 C7 109.42(16) . . ?
C6 Si1 C7 109.05(16) . . ?
C5 Si1 C7 106.90(15) . . ?
C9 C6 C10 109.4(3) . . ?
C9 C6 Si1 115.0(3) . . ?
C10 C6 Si1 112.6(2) . . ?
C9 C6 H2 106.4 . . ?
C10 C6 H2 106.4 . . ?
Si1 C6 H2 106.4 . . ?
C12 C7 C11 110.8(3) . . ?
C12 C7 Si1 113.0(3) . . ?
C11 C7 Si1 111.7(3) . . ?
C12 C7 H3 107.0 . . ?
C11 C7 H3 107.0 . . ?
Si1 C7 H3 107.0 . . ?
C13 C8 C14 110.7(3) . . ?
C13 C8 Si1 112.7(3) . . ?
C14 C8 Si1 116.8(3) . . ?
C13 C8 H4 105.2 . . ?
C14 C8 H4 105.2 . . ?
Si1 C8 H4 105.2 . . ?
C6 C9 H5 109.5 . . ?
C6 C9 H6 109.5 . . ?
H5 C9 H6 109.5 . . ?
C6 C9 H7 109.5 . . ?
H5 C9 H7 109.5 . . ?
H6 C9 H7 109.5 . . ?
C6 C10 H8 109.5 . . ?
C6 C10 H9 109.5 . . ?
H8 C10 H9 109.5 . . ?
C6 C10 H10 109.5 . . ?
H8 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
C7 C11 H11 109.5 . . ?
C7 C11 H12 109.5 . . ?
H11 C11 H12 109.5 . . ?
C7 C11 H13 109.5 . . ?
H11 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
C7 C12 H14 109.5 . . ?
C7 C12 H15 109.5 . . ?
H14 C12 H15 109.5 . . ?
C7 C12 H16 109.5 . . ?
H14 C12 H16 109.5 . . ?
H15 C12 H16 109.5 . . ?
C8 C13 H17 109.5 . . ?
C8 C13 H18 109.5 . . ?
H17 C13 H18 109.5 . . ?
C8 C13 H19 109.5 . . ?
H17 C13 H19 109.5 . . ?
H18 C13 H19 109.5 . . ?
C8 C14 H20 109.5 . . ?
C8 C14 H21 109.5 . . ?
H20 C14 H21 109.5 . . ?
C8 C14 H22 109.5 . . ?
H20 C14 H22 109.5 . . ?
H21 C14 H22 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
O1 C1 C2 C3 164.5(4) . . . . ?
C1 C1 C2 C3 -27.5(5) 2_655 . . . ?
O1 C1 C2 S1 -15.8(5) . . . . ?
C1 C1 C2 S1 152.17(19) 2_655 . . . ?
C1 C2 C3 C4 178.4(4) . . . . ?
S1 C2 C3 C4 -1.3(4) . . . . ?
C1 C2 C3 Br1 -5.0(6) . . . . ?
S1 C2 C3 Br1 175.3(2) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
Br1 C3 C4 C5 -177.0(3) . . . . ?
C3 C4 C5 S1 1.7(4) . . . . ?
C3 C4 C5 Si1 178.6(3) . . . . ?
C4 C5 S1 C2 -2.1(3) . . . . ?
Si1 C5 S1 C2 -179.1(2) . . . . ?
C3 C2 S1 C5 1.9(3) . . . . ?
C1 C2 S1 C5 -177.8(3) . . . . ?
C4 C5 Si1 C8 34.4(4) . . . . ?
S1 C5 Si1 C8 -149.1(2) . . . . ?
C4 C5 Si1 C6 159.9(3) . . . . ?
S1 C5 Si1 C6 -23.6(3) . . . . ?
C4 C5 Si1 C7 -82.6(4) . . . . ?
S1 C5 Si1 C7 93.9(2) . . . . ?
C8 Si1 C6 C9 49.4(3) . . . . ?
C5 Si1 C6 C9 -70.5(3) . . . . ?
C7 Si1 C6 C9 173.3(3) . . . . ?
C8 Si1 C6 C10 -76.8(3) . . . . ?
C5 Si1 C6 C10 163.3(3) . . . . ?
C7 Si1 C6 C10 47.1(3) . . . . ?
C8 Si1 C7 C12 -51.6(3) . . . . ?
C6 Si1 C7 C12 -179.2(3) . . . . ?
C5 Si1 C7 C12 63.5(3) . . . . ?
C8 Si1 C7 C11 -177.2(2) . . . . ?
C6 Si1 C7 C11 55.1(3) . . . . ?
C5 Si1 C7 C11 -62.1(3) . . . . ?
C6 Si1 C8 C13 63.4(3) . . . . ?
C5 Si1 C8 C13 -175.7(3) . . . . ?
C7 Si1 C8 C13 -60.4(3) . . . . ?
C6 Si1 C8 C14 -66.5(4) . . . . ?
C5 Si1 C8 C14 54.5(4) . . . . ?
C7 Si1 C8 C14 169.8(3) . . . . ?

_refine_diff_density_max         1.512
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.085


####################################################################### 
# 
# 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_mk251g
_database_code_depnum_ccdc_archive 'CCDC 1986448'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H45 Br O2 S2 Si2'
_chemical_formula_weight         613.85

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

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'

_cell_length_a                   12.2742(19)
_cell_length_b                   9.4757(14)
_cell_length_c                   27.688(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.029(4)
_cell_angle_gamma                90
_cell_volume                     3218.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3361
_cell_measurement_theta_min      3.062
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.504
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8806
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10083
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.062
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.683
_diffrn_reflns_point_group_measured_fraction_full 0.730
_reflns_number_total             5022
_reflns_number_gt                4110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.452
_reflns_Friedel_fraction_max     0.426
_reflns_Friedel_fraction_full    0.508

_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.
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+2.3046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1274 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.147(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5022
_refine_ls_number_parameters     338
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.7493(5) 0.2393(6) 0.5932(2) 0.088(2) Uani 1 1 d . . . . .
C1 C 0.6818(5) 0.1856(7) 0.6195(3) 0.0490(18) Uani 1 1 d . . . . .
C2 C 0.5749(5) 0.1384(6) 0.6011(2) 0.0374(14) Uani 1 1 d . . . . .
C3 C 0.5038(5) 0.0432(6) 0.6193(2) 0.0411(15) Uani 1 1 d . . . . .
H1 H 0.517607 -0.007156 0.648549 0.049 Uiso 0.323(3) 1 calc R U P A 1
C4 C 0.4087(5) 0.0271(6) 0.5907(2) 0.0401(14) Uani 1 1 d . . . . .
H2 H 0.352487 -0.037148 0.598423 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4034(4) 0.1112(5) 0.5509(2) 0.0303(13) Uani 1 1 d . . . . .
S1 S 0.52191(12) 0.20539(16) 0.54759(6) 0.0429(4) Uani 1 1 d . . . . .
Br1 Br 0.53492(7) -0.06969(12) 0.67178(3) 0.0558(4) Uani 0.677(3) 1 d . . P A 2
O2 O 0.6421(5) 0.2471(7) 0.6989(2) 0.102(2) Uani 1 1 d . . . . .
C6 C 0.7071(6) 0.1882(6) 0.6745(3) 0.0503(18) Uani 1 1 d . . . . .
C7 C 0.8119(5) 0.1377(6) 0.6926(2) 0.0348(14) Uani 1 1 d . . . . .
C8 C 0.8845(5) 0.0503(7) 0.6729(2) 0.0461(16) Uani 1 1 d . . . . .
H3 H 0.873075 0.008025 0.642038 0.055 Uiso 0.677(3) 1 calc R U P A 2
C9 C 0.9790(5) 0.0271(7) 0.7024(2) 0.0444(16) Uani 1 1 d . . . . .
H4 H 1.036866 -0.032736 0.693200 0.053 Uiso 1 1 calc R U . . .
C10 C 0.9798(4) 0.0987(5) 0.7452(2) 0.0316(13) Uani 1 1 d . . . . .
S2 S 0.86016(11) 0.19262(16) 0.74907(6) 0.0409(4) Uani 1 1 d . . . . .
Br2 Br 0.85140(17) -0.0617(3) 0.62307(7) 0.0630(10) Uani 0.323(3) 1 d . . P A 1
Si1 Si 0.29202(11) 0.11726(15) 0.50198(5) 0.0293(4) Uani 1 1 d . . . . .
C11 C 0.2969(5) 0.2980(6) 0.4726(3) 0.0498(19) Uani 1 1 d . . . . .
H5 H 0.375230 0.315511 0.465751 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1609(5) 0.0705(7) 0.5309(2) 0.0375(13) Uani 1 1 d . . . . .
H6 H 0.171434 -0.027018 0.544127 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3254(5) -0.0220(6) 0.4558(2) 0.0380(14) Uani 1 1 d . . . . .
H7 H 0.267517 -0.018203 0.429536 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2627(7) 0.4183(7) 0.5052(4) 0.091(3) Uani 1 1 d . . . . .
H8 H 0.272560 0.508541 0.488631 0.137 Uiso 1 1 calc R U . . .
H9 H 0.307571 0.416900 0.535186 0.137 Uiso 1 1 calc R U . . .
H10 H 0.185785 0.406922 0.512830 0.137 Uiso 1 1 calc R U . . .
C15 C 0.2350(6) 0.3014(9) 0.4231(3) 0.078(3) Uani 1 1 d . . . . .
H11 H 0.157518 0.282434 0.427616 0.117 Uiso 1 1 calc R U . . .
H12 H 0.264858 0.229186 0.401966 0.117 Uiso 1 1 calc R U . . .
H13 H 0.243277 0.394580 0.408365 0.117 Uiso 1 1 calc R U . . .
C16 C 0.1288(7) 0.1637(10) 0.5746(3) 0.074(2) Uani 1 1 d . . . . .
H14 H 0.095593 0.251595 0.562707 0.111 Uiso 1 1 calc R U . . .
H15 H 0.194173 0.185473 0.594607 0.111 Uiso 1 1 calc R U . . .
H16 H 0.076574 0.112441 0.594059 0.111 Uiso 1 1 calc R U . . .
C17 C 0.0649(5) 0.0603(8) 0.4939(2) 0.0485(16) Uani 1 1 d . . . . .
H17 H 0.001106 0.021824 0.509653 0.073 Uiso 1 1 calc R U . . .
H18 H 0.084764 -0.001804 0.467358 0.073 Uiso 1 1 calc R U . . .
H19 H 0.047727 0.154545 0.481213 0.073 Uiso 1 1 calc R U . . .
C18 C 0.4356(5) 0.0054(10) 0.4326(3) 0.064(2) Uani 1 1 d . . . . .
H20 H 0.493539 0.008955 0.457794 0.096 Uiso 1 1 calc R U . . .
H21 H 0.432541 0.095499 0.415205 0.096 Uiso 1 1 calc R U . . .
H22 H 0.450731 -0.070929 0.409860 0.096 Uiso 1 1 calc R U . . .
C19 C 0.3235(7) -0.1712(7) 0.4778(3) 0.059(2) Uani 1 1 d . . . . .
H23 H 0.335432 -0.241134 0.452470 0.089 Uiso 1 1 calc R U . . .
H24 H 0.252634 -0.187981 0.491966 0.089 Uiso 1 1 calc R U . . .
H25 H 0.381331 -0.179362 0.502993 0.089 Uiso 1 1 calc R U . . .
Si2 Si 1.08863(10) 0.10104(15) 0.79485(5) 0.0285(3) Uani 1 1 d . . . . .
C20 C 1.0831(6) 0.2752(6) 0.8275(3) 0.0470(16) Uani 1 1 d . . . . .
H26 H 1.004598 0.291009 0.834271 0.056 Uiso 1 1 calc R U . . .
C21 C 1.2219(4) 0.0589(7) 0.7658(2) 0.0358(13) Uani 1 1 d . . . . .
H27 H 1.212692 -0.036922 0.751081 0.043 Uiso 1 1 calc R U . . .
C22 C 1.0552(5) -0.0418(6) 0.8387(2) 0.0389(14) Uani 1 1 d . . . . .
H28 H 1.112470 -0.037981 0.865244 0.047 Uiso 1 1 calc R U . . .
C23 C 1.1180(7) 0.4022(7) 0.7987(3) 0.076(2) Uani 1 1 d . . . . .
H29 H 1.091553 0.488439 0.813942 0.114 Uiso 1 1 calc R U . . .
H30 H 1.087275 0.395442 0.765665 0.114 Uiso 1 1 calc R U . . .
H31 H 1.197729 0.404889 0.797988 0.114 Uiso 1 1 calc R U . . .
C24 C 1.1436(6) 0.2757(8) 0.8768(3) 0.067(2) Uani 1 1 d . . . . .
H32 H 1.220925 0.255049 0.872520 0.100 Uiso 1 1 calc R U . . .
H33 H 1.112277 0.203714 0.897557 0.100 Uiso 1 1 calc R U . . .
H34 H 1.136400 0.368722 0.891810 0.100 Uiso 1 1 calc R U . . .
C25 C 1.2529(6) 0.1557(9) 0.7253(3) 0.067(2) Uani 1 1 d . . . . .
H35 H 1.261266 0.252093 0.737711 0.100 Uiso 1 1 calc R U . . .
H36 H 1.195737 0.153763 0.699730 0.100 Uiso 1 1 calc R U . . .
H37 H 1.321946 0.124056 0.712244 0.100 Uiso 1 1 calc R U . . .
C26 C 1.3157(5) 0.0462(7) 0.8034(2) 0.0466(16) Uani 1 1 d . . . . .
H38 H 1.382029 0.016903 0.787507 0.070 Uiso 1 1 calc R U . . .
H39 H 1.297052 -0.024198 0.827713 0.070 Uiso 1 1 calc R U . . .
H40 H 1.327933 0.137748 0.819153 0.070 Uiso 1 1 calc R U . . .
C27 C 0.9458(6) -0.0164(9) 0.8621(3) 0.062(2) Uani 1 1 d . . . . .
H41 H 0.887043 -0.018484 0.837269 0.093 Uiso 1 1 calc R U . . .
H42 H 0.946939 0.075827 0.878145 0.093 Uiso 1 1 calc R U . . .
H43 H 0.933500 -0.090476 0.886062 0.093 Uiso 1 1 calc R U . . .
C28 C 1.0600(6) -0.1904(7) 0.8169(2) 0.0536(19) Uani 1 1 d . . . . .
H44 H 1.031843 -0.258795 0.839924 0.080 Uiso 1 1 calc R U . . .
H45 H 1.135656 -0.213799 0.810115 0.080 Uiso 1 1 calc R U . . .
H46 H 1.015454 -0.193480 0.786862 0.080 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
O1 C1 1.232(8) . ?
C1 C2 1.461(8) . ?
C1 C6 1.544(7) . ?
C2 C3 1.365(8) . ?
C2 S1 1.718(6) . ?
C3 C4 1.395(9) . ?
C3 Br1 1.834(6) . ?
C3 H1 0.9500 . ?
C4 C5 1.360(8) . ?
C4 H2 0.9500 . ?
C5 S1 1.712(5) . ?
C5 Si1 1.891(6) . ?
O2 C6 1.200(8) . ?
C6 C7 1.446(8) . ?
C7 C8 1.345(8) . ?
C7 S2 1.732(6) . ?
C8 C9 1.412(8) . ?
C8 Br2 1.777(6) . ?
C8 H3 0.9500 . ?
C9 C10 1.366(8) . ?
C9 H4 0.9500 . ?
C10 S2 1.724(5) . ?
C10 Si2 1.883(6) . ?
Si1 C12 1.877(6) . ?
Si1 C13 1.892(6) . ?
Si1 C11 1.899(6) . ?
C11 C14 1.523(11) . ?
C11 C15 1.543(10) . ?
C11 H5 1.0000 . ?
C12 C17 1.536(8) . ?
C12 C16 1.560(9) . ?
C12 H6 1.0000 . ?
C13 C19 1.539(9) . ?
C13 C18 1.540(8) . ?
C13 H7 1.0000 . ?
C14 H8 0.9800 . ?
C14 H9 0.9800 . ?
C14 H10 0.9800 . ?
C15 H11 0.9800 . ?
C15 H12 0.9800 . ?
C15 H13 0.9800 . ?
C16 H14 0.9800 . ?
C16 H15 0.9800 . ?
C16 H16 0.9800 . ?
C17 H17 0.9800 . ?
C17 H18 0.9800 . ?
C17 H19 0.9800 . ?
C18 H20 0.9800 . ?
C18 H21 0.9800 . ?
C18 H22 0.9800 . ?
C19 H23 0.9800 . ?
C19 H24 0.9800 . ?
C19 H25 0.9800 . ?
Si2 C22 1.873(6) . ?
Si2 C20 1.884(6) . ?
Si2 C21 1.891(5) . ?
C20 C23 1.512(10) . ?
C20 C24 1.530(10) . ?
C20 H26 1.0000 . ?
C21 C25 1.507(9) . ?
C21 C26 1.529(8) . ?
C21 H27 1.0000 . ?
C22 C27 1.531(9) . ?
C22 C28 1.533(9) . ?
C22 H28 1.0000 . ?
C23 H29 0.9800 . ?
C23 H30 0.9800 . ?
C23 H31 0.9800 . ?
C24 H32 0.9800 . ?
C24 H33 0.9800 . ?
C24 H34 0.9800 . ?
C25 H35 0.9800 . ?
C25 H36 0.9800 . ?
C25 H37 0.9800 . ?
C26 H38 0.9800 . ?
C26 H39 0.9800 . ?
C26 H40 0.9800 . ?
C27 H41 0.9800 . ?
C27 H42 0.9800 . ?
C27 H43 0.9800 . ?
C28 H44 0.9800 . ?
C28 H45 0.9800 . ?
C28 H46 0.9800 . ?

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 122.3(7) . . ?
O1 C1 C6 117.5(6) . . ?
C2 C1 C6 119.7(5) . . ?
C3 C2 C1 130.7(6) . . ?
C3 C2 S1 109.6(4) . . ?
C1 C2 S1 119.7(5) . . ?
C2 C3 C4 113.3(5) . . ?
C2 C3 Br1 124.1(5) . . ?
C4 C3 Br1 122.2(4) . . ?
C2 C3 H1 123.3 . . ?
C4 C3 H1 123.3 . . ?
C5 C4 C3 114.3(5) . . ?
C5 C4 H2 122.9 . . ?
C3 C4 H2 122.9 . . ?
C4 C5 S1 109.4(4) . . ?
C4 C5 Si1 127.7(4) . . ?
S1 C5 Si1 122.7(3) . . ?
C5 S1 C2 93.3(3) . . ?
O2 C6 C7 124.1(7) . . ?
O2 C6 C1 116.6(6) . . ?
C7 C6 C1 118.8(5) . . ?
C8 C7 C6 131.1(6) . . ?
C8 C7 S2 109.9(4) . . ?
C6 C7 S2 119.0(5) . . ?
C7 C8 C9 113.8(5) . . ?
C7 C8 Br2 123.1(5) . . ?
C9 C8 Br2 121.1(5) . . ?
C7 C8 H3 123.1 . . ?
C9 C8 H3 123.1 . . ?
C10 C9 C8 113.8(5) . . ?
C10 C9 H4 123.1 . . ?
C8 C9 H4 123.1 . . ?
C9 C10 S2 109.3(4) . . ?
C9 C10 Si2 128.5(4) . . ?
S2 C10 Si2 122.1(3) . . ?
C10 S2 C7 93.0(3) . . ?
C12 Si1 C5 107.2(3) . . ?
C12 Si1 C13 109.5(3) . . ?
C5 Si1 C13 107.1(2) . . ?
C12 Si1 C11 115.9(3) . . ?
C5 Si1 C11 107.5(3) . . ?
C13 Si1 C11 109.2(3) . . ?
C14 C11 C15 111.9(6) . . ?
C14 C11 Si1 114.0(5) . . ?
C15 C11 Si1 112.1(5) . . ?
C14 C11 H5 106.0 . . ?
C15 C11 H5 106.0 . . ?
Si1 C11 H5 106.0 . . ?
C17 C12 C16 110.1(6) . . ?
C17 C12 Si1 112.3(4) . . ?
C16 C12 Si1 116.2(5) . . ?
C17 C12 H6 105.8 . . ?
C16 C12 H6 105.8 . . ?
Si1 C12 H6 105.8 . . ?
C19 C13 C18 110.2(6) . . ?
C19 C13 Si1 111.5(4) . . ?
C18 C13 Si1 112.3(5) . . ?
C19 C13 H7 107.5 . . ?
C18 C13 H7 107.5 . . ?
Si1 C13 H7 107.5 . . ?
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 C10 107.4(3) . . ?
C22 Si2 C20 108.1(3) . . ?
C10 Si2 C20 108.9(3) . . ?
C22 Si2 C21 109.6(3) . . ?
C10 Si2 C21 106.8(3) . . ?
C20 Si2 C21 115.8(3) . . ?
C23 C20 C24 109.2(6) . . ?
C23 C20 Si2 115.4(5) . . ?
C24 C20 Si2 114.0(5) . . ?
C23 C20 H26 105.8 . . ?
C24 C20 H26 105.8 . . ?
Si2 C20 H26 105.8 . . ?
C25 C21 C26 110.5(6) . . ?
C25 C21 Si2 115.7(4) . . ?
C26 C21 Si2 111.6(4) . . ?
C25 C21 H27 106.1 . . ?
C26 C21 H27 106.1 . . ?
Si2 C21 H27 106.1 . . ?
C27 C22 C28 110.9(6) . . ?
C27 C22 Si2 112.2(5) . . ?
C28 C22 Si2 113.4(4) . . ?
C27 C22 H28 106.6 . . ?
C28 C22 H28 106.6 . . ?
Si2 C22 H28 106.6 . . ?
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_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 158.3(7) . . . . ?
C6 C1 C2 C3 -30.3(11) . . . . ?
O1 C1 C2 S1 -21.0(9) . . . . ?
C6 C1 C2 S1 150.4(5) . . . . ?
C1 C2 C3 C4 179.9(7) . . . . ?
S1 C2 C3 C4 -0.7(7) . . . . ?
C1 C2 C3 Br1 -7.3(10) . . . . ?
S1 C2 C3 Br1 172.0(4) . . . . ?
C2 C3 C4 C5 -1.5(8) . . . . ?
Br1 C3 C4 C5 -174.4(4) . . . . ?
C3 C4 C5 S1 3.0(7) . . . . ?
C3 C4 C5 Si1 177.5(4) . . . . ?
C4 C5 S1 C2 -2.9(5) . . . . ?
Si1 C5 S1 C2 -177.8(4) . . . . ?
C3 C2 S1 C5 2.1(5) . . . . ?
C1 C2 S1 C5 -178.5(5) . . . . ?
O1 C1 C6 O2 121.0(6) . . . . ?
C2 C1 C6 O2 -50.8(10) . . . . ?
O1 C1 C6 C7 -51.1(10) . . . . ?
C2 C1 C6 C7 137.1(4) . . . . ?
O2 C6 C7 C8 166.9(8) . . . . ?
C1 C6 C7 C8 -21.7(11) . . . . ?
O2 C6 C7 S2 -13.1(10) . . . . ?
C1 C6 C7 S2 158.3(5) . . . . ?
C6 C7 C8 C9 179.6(7) . . . . ?
S2 C7 C8 C9 -0.4(8) . . . . ?
C6 C7 C8 Br2 -16.2(11) . . . . ?
S2 C7 C8 Br2 163.7(4) . . . . ?
C7 C8 C9 C10 -0.5(9) . . . . ?
Br2 C8 C9 C10 -165.0(5) . . . . ?
C8 C9 C10 S2 1.2(7) . . . . ?
C8 C9 C10 Si2 -179.3(5) . . . . ?
C9 C10 S2 C7 -1.2(5) . . . . ?
Si2 C10 S2 C7 179.3(4) . . . . ?
C8 C7 S2 C10 0.9(5) . . . . ?
C6 C7 S2 C10 -179.1(5) . . . . ?
C4 C5 Si1 C12 31.0(6) . . . . ?
S1 C5 Si1 C12 -155.2(3) . . . . ?
C4 C5 Si1 C13 -86.5(6) . . . . ?
S1 C5 Si1 C13 87.4(4) . . . . ?
C4 C5 Si1 C11 156.3(5) . . . . ?
S1 C5 Si1 C11 -29.9(5) . . . . ?
C12 Si1 C11 C14 51.3(6) . . . . ?
C5 Si1 C11 C14 -68.6(6) . . . . ?
C13 Si1 C11 C14 175.5(5) . . . . ?
C12 Si1 C11 C15 -77.2(6) . . . . ?
C5 Si1 C11 C15 162.8(5) . . . . ?
C13 Si1 C11 C15 46.9(6) . . . . ?
C5 Si1 C12 C17 -175.5(4) . . . . ?
C13 Si1 C12 C17 -59.7(5) . . . . ?
C11 Si1 C12 C17 64.4(5) . . . . ?
C5 Si1 C12 C16 56.5(6) . . . . ?
C13 Si1 C12 C16 172.3(5) . . . . ?
C11 Si1 C12 C16 -63.6(6) . . . . ?
C12 Si1 C13 C19 -52.6(5) . . . . ?
C5 Si1 C13 C19 63.4(5) . . . . ?
C11 Si1 C13 C19 179.6(5) . . . . ?
C12 Si1 C13 C18 -176.9(5) . . . . ?
C5 Si1 C13 C18 -60.9(5) . . . . ?
C11 Si1 C13 C18 55.3(5) . . . . ?
C9 C10 Si2 C22 -91.8(6) . . . . ?
S2 C10 Si2 C22 87.7(4) . . . . ?
C9 C10 Si2 C20 151.5(6) . . . . ?
S2 C10 Si2 C20 -29.1(5) . . . . ?
C9 C10 Si2 C21 25.7(6) . . . . ?
S2 C10 Si2 C21 -154.8(4) . . . . ?
C22 Si2 C20 C23 174.7(5) . . . . ?
C10 Si2 C20 C23 -68.9(6) . . . . ?
C21 Si2 C20 C23 51.4(6) . . . . ?
C22 Si2 C20 C24 47.2(6) . . . . ?
C10 Si2 C20 C24 163.5(5) . . . . ?
C21 Si2 C20 C24 -76.2(6) . . . . ?
C22 Si2 C21 C25 173.1(5) . . . . ?
C10 Si2 C21 C25 57.1(6) . . . . ?
C20 Si2 C21 C25 -64.4(6) . . . . ?
C22 Si2 C21 C26 -59.5(5) . . . . ?
C10 Si2 C21 C26 -175.5(4) . . . . ?
C20 Si2 C21 C26 63.1(5) . . . . ?
C10 Si2 C22 C27 -62.3(5) . . . . ?
C20 Si2 C22 C27 55.0(5) . . . . ?
C21 Si2 C22 C27 -177.9(5) . . . . ?
C10 Si2 C22 C28 64.3(5) . . . . ?
C20 Si2 C22 C28 -178.4(5) . . . . ?
C21 Si2 C22 C28 -51.4(5) . . . . ?

_refine_diff_density_max         0.692
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.054


####################################################################### 
# 
# 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_mk251i
_database_code_depnum_ccdc_archive 'CCDC 1986450'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H45 Br O2 S2 Si2'
_chemical_formula_weight         613.85

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

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'

_cell_length_a                   12.339(3)
_cell_length_b                   9.5268(19)
_cell_length_c                   27.927(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.563(5)
_cell_angle_gamma                90
_cell_volume                     3279.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2573
_cell_measurement_theta_min      3.0365
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.476
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.8937
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13362
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.036
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_point_group_measured_fraction_full 0.832
_reflns_number_total             5948
_reflns_number_gt                4272
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.596
_reflns_Friedel_fraction_max     0.592
_reflns_Friedel_fraction_full    0.667

_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.
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+9.4176P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1401 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.852(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5948
_refine_ls_number_parameters     338
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2637(8) 0.2390(13) 0.2218(4) 0.126(4) Uani 1 1 d . . . . .
C1 C 0.3311(10) 0.1861(11) 0.1957(5) 0.075(3) Uani 1 1 d . . . . .
C2 C 0.4369(7) 0.1408(10) 0.2149(3) 0.050(2) Uani 1 1 d . . . . .
C3 C 0.5064(8) 0.0463(11) 0.1962(4) 0.060(3) Uani 1 1 d . . . . .
H1 H 0.492138 -0.001062 0.167531 0.072 Uiso 0.335(4) 1 calc R U P A 1
C4 C 0.6014(8) 0.0279(11) 0.2247(4) 0.060(3) Uani 1 1 d . . . . .
H2 H 0.654981 -0.036377 0.217446 0.072 Uiso 1 1 calc R U . . .
C5 C 0.6084(8) 0.1125(9) 0.2639(4) 0.049(2) Uani 1 1 d . . . . .
S1 S 0.4897(2) 0.2043(3) 0.26785(10) 0.0655(8) Uani 1 1 d . . . . .
Br1 Br 0.47509(15) -0.0657(3) 0.14447(7) 0.0946(9) Uani 0.665(4) 1 d . . P A 2
O2 O 0.3670(9) 0.2515(14) 0.1176(5) 0.163(6) Uani 1 1 d . . . . .
C6 C 0.3056(10) 0.1904(11) 0.1411(5) 0.077(4) Uani 1 1 d . . . . .
C7 C 0.2001(8) 0.1385(10) 0.1238(4) 0.057(3) Uani 1 1 d . . . . .
C8 C 0.1281(9) 0.0517(12) 0.1427(4) 0.068(3) Uani 1 1 d . . . . .
H3 H 0.138769 0.010416 0.172685 0.082 Uiso 0.665(4) 1 calc R U P A 2
C9 C 0.0355(9) 0.0287(11) 0.1130(4) 0.068(3) Uani 1 1 d . . . . .
H4 H -0.020794 -0.029459 0.121781 0.081 Uiso 1 1 calc R U . . .
C10 C 0.0341(7) 0.0976(9) 0.0706(3) 0.044(2) Uani 1 1 d . . . . .
S2 S 0.1515(2) 0.1924(3) 0.06749(9) 0.0632(8) Uani 1 1 d . . . . .
Br2 Br 0.1612(3) -0.0557(6) 0.19301(13) 0.103(2) Uani 0.335(4) 1 d . . P A 1
Si1 Si 0.71871(18) 0.1166(3) 0.31316(9) 0.0455(6) Uani 1 1 d . . . . .
C11 C 0.7142(10) 0.2975(11) 0.3417(5) 0.078(4) Uani 1 1 d . . . . .
H5 H 0.638217 0.313590 0.348882 0.094 Uiso 1 1 calc R U . . .
C12 C 0.6865(9) -0.0207(11) 0.3593(4) 0.061(3) Uani 1 1 d . . . . .
H6 H 0.744059 -0.016132 0.384629 0.073 Uiso 1 1 calc R U . . .
C13 C 0.8479(8) 0.0681(12) 0.2853(4) 0.058(2) Uani 1 1 d . . . . .
H7 H 0.837371 -0.027080 0.272678 0.069 Uiso 1 1 calc R U . . .
C14 C 0.7447(12) 0.4156(12) 0.3097(7) 0.128(6) Uani 1 1 d . . . . .
H8 H 0.724495 0.503163 0.323807 0.192 Uiso 1 1 calc R U . . .
H9 H 0.707560 0.405201 0.278993 0.192 Uiso 1 1 calc R U . . .
H10 H 0.821610 0.414237 0.305892 0.192 Uiso 1 1 calc R U . . .
C15 C 0.7789(12) 0.2989(17) 0.3909(5) 0.117(6) Uani 1 1 d . . . . .
H11 H 0.855101 0.291687 0.385687 0.175 Uiso 1 1 calc R U . . .
H12 H 0.756702 0.220931 0.409860 0.175 Uiso 1 1 calc R U . . .
H13 H 0.764784 0.384965 0.407341 0.175 Uiso 1 1 calc R U . . .
C16 C 0.5785(11) 0.0085(18) 0.3832(5) 0.099(5) Uani 1 1 d . . . . .
H14 H 0.521163 0.016617 0.358984 0.149 Uiso 1 1 calc R U . . .
H15 H 0.584264 0.094431 0.401106 0.149 Uiso 1 1 calc R U . . .
H16 H 0.562786 -0.067384 0.404444 0.149 Uiso 1 1 calc R U . . .
C17 C 0.6886(13) -0.1675(11) 0.3385(4) 0.090(4) Uani 1 1 d . . . . .
H17 H 0.683217 -0.234981 0.363849 0.135 Uiso 1 1 calc R U . . .
H18 H 0.755355 -0.181430 0.322806 0.135 Uiso 1 1 calc R U . . .
H19 H 0.628600 -0.179013 0.315808 0.135 Uiso 1 1 calc R U . . .
C18 C 0.9452(8) 0.0595(14) 0.3223(5) 0.081(4) Uani 1 1 d . . . . .
H20 H 1.007078 0.021640 0.307084 0.121 Uiso 1 1 calc R U . . .
H21 H 0.926714 -0.000231 0.348358 0.121 Uiso 1 1 calc R U . . .
H22 H 0.962121 0.151746 0.334257 0.121 Uiso 1 1 calc R U . . .
C19 C 0.8807(13) 0.1618(19) 0.2414(5) 0.113(5) Uani 1 1 d . . . . .
H23 H 0.922645 0.240677 0.252993 0.169 Uiso 1 1 calc R U . . .
H24 H 0.816282 0.194727 0.224408 0.169 Uiso 1 1 calc R U . . .
H25 H 0.922922 0.106939 0.220292 0.169 Uiso 1 1 calc R U . . .
Si2 Si -0.07478(18) 0.1007(3) 0.02131(8) 0.0446(6) Uani 1 1 d . . . . .
C20 C -0.0701(9) 0.2732(10) -0.0110(4) 0.061(3) Uani 1 1 d . . . . .
H26 H 0.006442 0.287671 -0.017613 0.073 Uiso 1 1 calc R U . . .
C21 C -0.0408(8) -0.0411(11) -0.0219(4) 0.060(3) Uani 1 1 d . . . . .
H27 H -0.096841 -0.037525 -0.047853 0.071 Uiso 1 1 calc R U . . .
C22 C -0.2084(8) 0.0590(12) 0.0494(3) 0.058(3) Uani 1 1 d . . . . .
H28 H -0.199256 -0.034169 0.063970 0.069 Uiso 1 1 calc R U . . .
C23 C -0.1312(11) 0.2784(15) -0.0601(5) 0.092(4) Uani 1 1 d . . . . .
H29 H -0.206014 0.254742 -0.056427 0.137 Uiso 1 1 calc R U . . .
H30 H -0.099454 0.212445 -0.081352 0.137 Uiso 1 1 calc R U . . .
H31 H -0.126364 0.371236 -0.073180 0.137 Uiso 1 1 calc R U . . .
C24 C -0.1022(12) 0.3989(13) 0.0165(5) 0.102(5) Uani 1 1 d . . . . .
H32 H -0.090404 0.481777 -0.002164 0.153 Uiso 1 1 calc R U . . .
H33 H -0.059304 0.403923 0.045962 0.153 Uiso 1 1 calc R U . . .
H34 H -0.177540 0.392328 0.023332 0.153 Uiso 1 1 calc R U . . .
C25 C 0.0676(11) -0.0171(18) -0.0452(5) 0.096(4) Uani 1 1 d . . . . .
H35 H 0.125716 -0.024288 -0.021309 0.144 Uiso 1 1 calc R U . . .
H36 H 0.068102 0.074617 -0.059407 0.144 Uiso 1 1 calc R U . . .
H37 H 0.076957 -0.086733 -0.069539 0.144 Uiso 1 1 calc R U . . .
C26 C -0.0453(12) -0.1910(11) -0.0005(5) 0.090(4) Uani 1 1 d . . . . .
H38 H -0.011495 -0.255860 -0.021478 0.135 Uiso 1 1 calc R U . . .
H39 H -0.119549 -0.217684 0.002973 0.135 Uiso 1 1 calc R U . . .
H40 H -0.007569 -0.192281 0.030346 0.135 Uiso 1 1 calc R U . . .
C27 C -0.3003(8) 0.0448(13) 0.0120(4) 0.075(3) Uani 1 1 d . . . . .
H41 H -0.365964 0.021385 0.027385 0.112 Uiso 1 1 calc R U . . .
H42 H -0.283361 -0.028088 -0.010187 0.112 Uiso 1 1 calc R U . . .
H43 H -0.309776 0.131964 -0.004867 0.112 Uiso 1 1 calc R U . . .
C28 C -0.2385(11) 0.1544(18) 0.0890(6) 0.110(5) Uani 1 1 d . . . . .
H44 H -0.248753 0.247810 0.076660 0.165 Uiso 1 1 calc R U . . .
H45 H -0.181594 0.154783 0.113557 0.165 Uiso 1 1 calc R U . . .
H46 H -0.304599 0.122241 0.102176 0.165 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
O1 C1 1.238(15) . ?
C1 C2 1.454(14) . ?
C1 C6 1.543(11) . ?
C2 C3 1.363(14) . ?
C2 S1 1.701(9) . ?
C3 C4 1.397(14) . ?
C3 Br1 1.824(10) . ?
C3 H1 0.9300 . ?
C4 C5 1.359(13) . ?
C4 H2 0.9300 . ?
C5 S1 1.714(10) . ?
C5 Si1 1.892(10) . ?
O2 C6 1.178(16) . ?
C6 C7 1.454(14) . ?
C7 C8 1.338(14) . ?
C7 S2 1.737(10) . ?
C8 C9 1.398(13) . ?
C8 Br2 1.772(10) . ?
C8 H3 0.9300 . ?
C9 C10 1.354(12) . ?
C9 H4 0.9300 . ?
C10 S2 1.713(9) . ?
C10 Si2 1.881(9) . ?
Si1 C13 1.863(11) . ?
Si1 C12 1.892(11) . ?
Si1 C11 1.900(10) . ?
C11 C14 1.49(2) . ?
C11 C15 1.558(17) . ?
C11 H5 0.9800 . ?
C12 C17 1.515(15) . ?
C12 C16 1.542(17) . ?
C12 H6 0.9800 . ?
C13 C18 1.550(14) . ?
C13 C19 1.583(17) . ?
C13 H7 0.9800 . ?
C14 H8 0.9600 . ?
C14 H9 0.9600 . ?
C14 H10 0.9600 . ?
C15 H11 0.9600 . ?
C15 H12 0.9600 . ?
C15 H13 0.9600 . ?
C16 H14 0.9600 . ?
C16 H15 0.9600 . ?
C16 H16 0.9600 . ?
C17 H17 0.9600 . ?
C17 H18 0.9600 . ?
C17 H19 0.9600 . ?
C18 H20 0.9600 . ?
C18 H21 0.9600 . ?
C18 H22 0.9600 . ?
C19 H23 0.9600 . ?
C19 H24 0.9600 . ?
C19 H25 0.9600 . ?
Si2 C21 1.871(11) . ?
Si2 C20 1.876(10) . ?
Si2 C22 1.901(10) . ?
C20 C24 1.485(17) . ?
C20 C23 1.536(14) . ?
C20 H26 0.9800 . ?
C21 C25 1.531(16) . ?
C21 C26 1.550(15) . ?
C21 H27 0.9800 . ?
C22 C28 1.490(17) . ?
C22 C27 1.513(14) . ?
C22 H28 0.9800 . ?
C23 H29 0.9600 . ?
C23 H30 0.9600 . ?
C23 H31 0.9600 . ?
C24 H32 0.9600 . ?
C24 H33 0.9600 . ?
C24 H34 0.9600 . ?
C25 H35 0.9600 . ?
C25 H36 0.9600 . ?
C25 H37 0.9600 . ?
C26 H38 0.9600 . ?
C26 H39 0.9600 . ?
C26 H40 0.9600 . ?
C27 H41 0.9600 . ?
C27 H42 0.9600 . ?
C27 H43 0.9600 . ?
C28 H44 0.9600 . ?
C28 H45 0.9600 . ?
C28 H46 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
O1 C1 C2 121.3(12) . . ?
O1 C1 C6 117.3(10) . . ?
C2 C1 C6 120.8(8) . . ?
C3 C2 C1 128.8(9) . . ?
C3 C2 S1 110.1(7) . . ?
C1 C2 S1 121.1(8) . . ?
C2 C3 C4 113.1(9) . . ?
C2 C3 Br1 125.0(7) . . ?
C4 C3 Br1 121.3(8) . . ?
C2 C3 H1 123.4 . . ?
C4 C3 H1 123.4 . . ?
C5 C4 C3 113.9(9) . . ?
C5 C4 H2 123.1 . . ?
C3 C4 H2 123.1 . . ?
C4 C5 S1 109.3(7) . . ?
C4 C5 Si1 128.0(7) . . ?
S1 C5 Si1 122.1(5) . . ?
C2 S1 C5 93.3(5) . . ?
O2 C6 C7 124.9(11) . . ?
O2 C6 C1 117.1(10) . . ?
C7 C6 C1 117.3(10) . . ?
C8 C7 C6 132.8(10) . . ?
C8 C7 S2 109.3(7) . . ?
C6 C7 S2 117.9(8) . . ?
C7 C8 C9 113.8(9) . . ?
C7 C8 Br2 122.4(8) . . ?
C9 C8 Br2 122.2(8) . . ?
C7 C8 H3 123.1 . . ?
C9 C8 H3 123.1 . . ?
C10 C9 C8 114.8(9) . . ?
C10 C9 H4 122.6 . . ?
C8 C9 H4 122.6 . . ?
C9 C10 S2 108.8(7) . . ?
C9 C10 Si2 129.0(7) . . ?
S2 C10 Si2 122.2(5) . . ?
C10 S2 C7 93.2(5) . . ?
C13 Si1 C12 108.8(5) . . ?
C13 Si1 C5 107.0(5) . . ?
C12 Si1 C5 108.4(4) . . ?
C13 Si1 C11 116.2(5) . . ?
C12 Si1 C11 109.3(6) . . ?
C5 Si1 C11 106.8(4) . . ?
C14 C11 C15 112.8(11) . . ?
C14 C11 Si1 114.9(10) . . ?
C15 C11 Si1 110.7(8) . . ?
C14 C11 H5 105.9 . . ?
C15 C11 H5 105.9 . . ?
Si1 C11 H5 105.9 . . ?
C17 C12 C16 111.2(11) . . ?
C17 C12 Si1 111.7(8) . . ?
C16 C12 Si1 112.5(9) . . ?
C17 C12 H6 107.0 . . ?
C16 C12 H6 107.0 . . ?
Si1 C12 H6 107.0 . . ?
C18 C13 C19 109.2(10) . . ?
C18 C13 Si1 112.8(7) . . ?
C19 C13 Si1 115.9(8) . . ?
C18 C13 H7 106.1 . . ?
C19 C13 H7 106.1 . . ?
Si1 C13 H7 106.1 . . ?
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 . . ?
C21 Si2 C20 108.0(5) . . ?
C21 Si2 C10 106.7(4) . . ?
C20 Si2 C10 109.2(4) . . ?
C21 Si2 C22 109.8(5) . . ?
C20 Si2 C22 115.4(5) . . ?
C10 Si2 C22 107.4(4) . . ?
C24 C20 C23 107.6(10) . . ?
C24 C20 Si2 116.3(9) . . ?
C23 C20 Si2 115.7(8) . . ?
C24 C20 H26 105.4 . . ?
C23 C20 H26 105.4 . . ?
Si2 C20 H26 105.4 . . ?
C25 C21 C26 110.4(10) . . ?
C25 C21 Si2 113.1(9) . . ?
C26 C21 Si2 113.8(8) . . ?
C25 C21 H27 106.3 . . ?
C26 C21 H27 106.3 . . ?
Si2 C21 H27 106.3 . . ?
C28 C22 C27 111.3(11) . . ?
C28 C22 Si2 115.3(8) . . ?
C27 C22 Si2 111.7(7) . . ?
C28 C22 H28 105.9 . . ?
C27 C22 H28 105.9 . . ?
Si2 C22 H28 105.9 . . ?
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_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 158.5(13) . . . . ?
C6 C1 C2 C3 -30.8(19) . . . . ?
O1 C1 C2 S1 -20.5(18) . . . . ?
C6 C1 C2 S1 150.3(9) . . . . ?
C1 C2 C3 C4 -179.7(12) . . . . ?
S1 C2 C3 C4 -0.7(12) . . . . ?
C1 C2 C3 Br1 -8.1(18) . . . . ?
S1 C2 C3 Br1 171.0(7) . . . . ?
C2 C3 C4 C5 -3.2(15) . . . . ?
Br1 C3 C4 C5 -175.1(8) . . . . ?
C3 C4 C5 S1 5.4(12) . . . . ?
C3 C4 C5 Si1 176.9(8) . . . . ?
C3 C2 S1 C5 3.2(9) . . . . ?
C1 C2 S1 C5 -177.7(10) . . . . ?
C4 C5 S1 C2 -4.9(9) . . . . ?
Si1 C5 S1 C2 -177.0(6) . . . . ?
O1 C1 C6 O2 119.0(11) . . . . ?
C2 C1 C6 O2 -52.1(19) . . . . ?
O1 C1 C6 C7 -51.5(18) . . . . ?
C2 C1 C6 C7 137.4(7) . . . . ?
O2 C6 C7 C8 168.7(16) . . . . ?
C1 C6 C7 C8 -22(2) . . . . ?
O2 C6 C7 S2 -10(2) . . . . ?
C1 C6 C7 S2 159.4(9) . . . . ?
C6 C7 C8 C9 -179.4(13) . . . . ?
S2 C7 C8 C9 -0.3(14) . . . . ?
C6 C7 C8 Br2 -14(2) . . . . ?
S2 C7 C8 Br2 165.3(7) . . . . ?
C7 C8 C9 C10 0.0(17) . . . . ?
Br2 C8 C9 C10 -165.7(9) . . . . ?
C8 C9 C10 S2 0.4(13) . . . . ?
C8 C9 C10 Si2 -178.2(8) . . . . ?
C9 C10 S2 C7 -0.5(9) . . . . ?
Si2 C10 S2 C7 178.2(6) . . . . ?
C8 C7 S2 C10 0.5(9) . . . . ?
C6 C7 S2 C10 179.7(10) . . . . ?
C4 C5 Si1 C13 32.1(11) . . . . ?
S1 C5 Si1 C13 -157.4(6) . . . . ?
C4 C5 Si1 C12 -85.2(11) . . . . ?
S1 C5 Si1 C12 85.3(7) . . . . ?
C4 C5 Si1 C11 157.1(10) . . . . ?
S1 C5 Si1 C11 -32.4(8) . . . . ?
C13 Si1 C12 C17 -52.3(9) . . . . ?
C5 Si1 C12 C17 63.7(10) . . . . ?
C11 Si1 C12 C17 179.8(9) . . . . ?
C13 Si1 C12 C16 -178.2(8) . . . . ?
C5 Si1 C12 C16 -62.2(9) . . . . ?
C11 Si1 C12 C16 54.0(9) . . . . ?
C12 Si1 C13 C18 -60.1(9) . . . . ?
C5 Si1 C13 C18 -177.0(8) . . . . ?
C11 Si1 C13 C18 63.8(10) . . . . ?
C12 Si1 C13 C19 173.1(9) . . . . ?
C5 Si1 C13 C19 56.2(10) . . . . ?
C11 Si1 C13 C19 -63.0(11) . . . . ?
C9 C10 Si2 C21 -93.0(10) . . . . ?
S2 C10 Si2 C21 88.6(6) . . . . ?
C9 C10 Si2 C20 150.5(10) . . . . ?
S2 C10 Si2 C20 -27.9(8) . . . . ?
C9 C10 Si2 C22 24.7(11) . . . . ?
S2 C10 Si2 C22 -153.7(6) . . . . ?
C21 Si2 C20 C24 176.0(8) . . . . ?
C10 Si2 C20 C24 -68.3(10) . . . . ?
C22 Si2 C20 C24 52.7(10) . . . . ?
C21 Si2 C20 C23 48.2(10) . . . . ?
C10 Si2 C20 C23 163.9(9) . . . . ?
C22 Si2 C20 C23 -75.1(10) . . . . ?
C20 Si2 C21 C25 54.9(9) . . . . ?
C10 Si2 C21 C25 -62.4(9) . . . . ?
C22 Si2 C21 C25 -178.5(8) . . . . ?
C20 Si2 C21 C26 -178.1(8) . . . . ?
C10 Si2 C21 C26 64.6(9) . . . . ?
C22 Si2 C21 C26 -51.5(9) . . . . ?

_refine_diff_density_max         0.632
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.056


####################################################################### 
# 
# 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_mk251j
_database_code_depnum_ccdc_archive 'CCDC 1986451'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H45 Br O2 S2 Si2'
_chemical_formula_weight         613.85

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

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'

_cell_length_a                   12.362(3)
_cell_length_b                   9.5472(18)
_cell_length_c                   28.028(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.689(5)
_cell_angle_gamma                90
_cell_volume                     3304.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    2531
_cell_measurement_theta_min      3.0275
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.465
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.9104
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12729
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.751
_diffrn_reflns_point_group_measured_fraction_full 0.797
_reflns_number_total             5743
_reflns_number_gt                3871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.529
_reflns_Friedel_fraction_max     0.520
_reflns_Friedel_fraction_full    0.603

_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.
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+9.9668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1243 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.859(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5743
_refine_ls_number_parameters     338
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1634
_refine_ls_wR_factor_gt          0.1442
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.3419(9) 0.2372(14) 0.8989(4) 0.140(5) Uani 1 1 d . . . . .
C1 C 0.4113(10) 0.1859(13) 0.8718(6) 0.090(4) Uani 1 1 d . . . . .
C2 C 0.5149(8) 0.1400(11) 0.8915(4) 0.058(3) Uani 1 1 d . . . . .
C3 C 0.5838(9) 0.0466(13) 0.8728(4) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.569425 -0.000302 0.844093 0.080 Uiso 0.335(5) 1 calc R U P A 1
C4 C 0.6801(9) 0.0282(12) 0.9016(4) 0.066(3) Uani 1 1 d . . . . .
H4 H 0.734168 -0.035034 0.894332 0.079 Uiso 1 1 calc R U . . .
C5 C 0.6858(8) 0.1120(10) 0.9408(4) 0.053(3) Uani 1 1 d . . . . .
S1 S 0.5684(2) 0.2038(3) 0.94432(11) 0.0720(9) Uani 1 1 d . . . . .
Br1 Br 0.55363(17) -0.0648(3) 0.82127(7) 0.1068(11) Uani 0.665(5) 1 d . . P A 2
O2 O 0.4440(9) 0.2544(14) 0.7952(5) 0.176(7) Uani 1 1 d . . . . .
C6 C 0.3860(11) 0.1906(11) 0.8170(5) 0.080(4) Uani 1 1 d . . . . .
C7 C 0.2780(8) 0.1399(11) 0.8010(4) 0.062(3) Uani 1 1 d . . . . .
C8 C 0.2068(9) 0.0525(13) 0.8192(4) 0.074(3) Uani 1 1 d . . . . .
H8 H 0.217922 0.010471 0.848993 0.089 Uiso 0.665(5) 1 calc R U P A 2
C9 C 0.1145(10) 0.0292(12) 0.7901(4) 0.073(3) Uani 1 1 d . . . . .
H9 H 0.058438 -0.028849 0.799011 0.087 Uiso 1 1 calc R U . . .
C10 C 0.1125(7) 0.0983(10) 0.7475(4) 0.051(3) Uani 1 1 d . . . . .
S2 S 0.2304(2) 0.1926(3) 0.74434(10) 0.0718(9) Uani 1 1 d . . . . .
Br2 Br 0.2402(3) -0.0524(7) 0.86990(14) 0.115(2) Uani 0.335(5) 1 d . . P A 1
Si1 Si 0.7972(2) 0.1164(3) 0.98976(9) 0.0507(7) Uani 1 1 d . . . . .
C11 C 0.7921(11) 0.2957(12) 1.0184(5) 0.086(4) Uani 1 1 d . . . . .
H11 H 0.716382 0.312287 1.025687 0.103 Uiso 1 1 calc R U . . .
C12 C 0.9259(9) 0.0680(13) 0.9618(4) 0.065(3) Uani 1 1 d . . . . .
H12 H 0.915074 -0.026853 0.949077 0.078 Uiso 1 1 calc R U . . .
C13 C 0.7661(9) -0.0208(12) 1.0358(4) 0.067(3) Uani 1 1 d . . . . .
H13 H 0.824032 -0.016448 1.060846 0.080 Uiso 1 1 calc R U . . .
C14 C 0.8593(13) 0.2974(19) 1.0678(6) 0.126(7) Uani 1 1 d . . . . .
H14 H 0.935145 0.290322 1.062133 0.189 Uiso 1 1 calc R U . . .
H14A H 0.837966 0.219639 1.086874 0.189 Uiso 1 1 calc R U . . .
H14B H 0.845757 0.383327 1.084238 0.189 Uiso 1 1 calc R U . . .
C15 C 0.8245(14) 0.4141(13) 0.9862(7) 0.143(7) Uani 1 1 d . . . . .
H15 H 0.806733 0.502137 1.000440 0.214 Uiso 1 1 calc R U . . .
H15A H 0.786266 0.405418 0.955725 0.214 Uiso 1 1 calc R U . . .
H15B H 0.901041 0.410032 0.981953 0.214 Uiso 1 1 calc R U . . .
C16 C 1.0237(10) 0.0581(16) 0.9997(5) 0.097(5) Uani 1 1 d . . . . .
H16 H 1.085699 0.020321 0.984790 0.145 Uiso 1 1 calc R U . . .
H16A H 1.004407 -0.001945 1.025396 0.145 Uiso 1 1 calc R U . . .
H16B H 1.040538 0.149817 1.011906 0.145 Uiso 1 1 calc R U . . .
C17 C 0.9586(13) 0.162(2) 0.9178(5) 0.120(6) Uani 1 1 d . . . . .
H17 H 0.988987 0.248989 0.929493 0.180 Uiso 1 1 calc R U . . .
H17A H 0.895445 0.181154 0.897622 0.180 Uiso 1 1 calc R U . . .
H17B H 1.011127 0.113513 0.899889 0.180 Uiso 1 1 calc R U . . .
C18 C 0.6602(12) 0.0076(19) 1.0594(5) 0.108(5) Uani 1 1 d . . . . .
H18 H 0.602376 0.013267 1.035432 0.162 Uiso 1 1 calc R U . . .
H18A H 0.665503 0.094446 1.076617 0.162 Uiso 1 1 calc R U . . .
H18B H 0.645879 -0.067126 1.081179 0.162 Uiso 1 1 calc R U . . .
C19 C 0.7659(14) -0.1680(13) 1.0157(5) 0.095(4) Uani 1 1 d . . . . .
H19 H 0.757215 -0.234081 1.041065 0.142 Uiso 1 1 calc R U . . .
H19A H 0.833169 -0.185402 1.000998 0.142 Uiso 1 1 calc R U . . .
H19B H 0.707095 -0.177908 0.992334 0.142 Uiso 1 1 calc R U . . .
Si2 Si 0.00444(19) 0.1008(3) 0.69823(9) 0.0494(7) Uani 1 1 d . . . . .
C20 C 0.0086(10) 0.2734(12) 0.6661(4) 0.069(3) Uani 1 1 d . . . . .
H20 H 0.084995 0.287115 0.659382 0.083 Uiso 1 1 calc R U . . .
C21 C 0.0397(9) -0.0407(13) 0.6550(4) 0.069(3) Uani 1 1 d . . . . .
H21 H -0.015753 -0.037120 0.628918 0.082 Uiso 1 1 calc R U . . .
C22 C -0.1292(8) 0.0592(14) 0.7258(4) 0.063(3) Uani 1 1 d . . . . .
H22 H -0.120050 -0.033959 0.740097 0.076 Uiso 1 1 calc R U . . .
C23 C -0.0213(12) 0.3988(15) 0.6936(6) 0.107(5) Uani 1 1 d . . . . .
H23 H -0.009100 0.481421 0.675074 0.160 Uiso 1 1 calc R U . . .
H23A H 0.022290 0.402807 0.722841 0.160 Uiso 1 1 calc R U . . .
H23B H -0.096353 0.393531 0.700735 0.160 Uiso 1 1 calc R U . . .
C24 C -0.0513(12) 0.2796(17) 0.6176(5) 0.106(5) Uani 1 1 d . . . . .
H24 H -0.126125 0.256620 0.621014 0.159 Uiso 1 1 calc R U . . .
H24A H -0.019771 0.213799 0.596380 0.159 Uiso 1 1 calc R U . . .
H24B H -0.045865 0.372379 0.604696 0.159 Uiso 1 1 calc R U . . .
C25 C 0.1496(12) -0.016(2) 0.6320(5) 0.113(6) Uani 1 1 d . . . . .
H25 H 0.207385 -0.025660 0.655911 0.170 Uiso 1 1 calc R U . . .
H25A H 0.150972 0.076649 0.618741 0.170 Uiso 1 1 calc R U . . .
H25B H 0.158619 -0.083605 0.607182 0.170 Uiso 1 1 calc R U . . .
C26 C 0.0329(14) -0.1900(13) 0.6772(6) 0.108(5) Uani 1 1 d . . . . .
H26 H 0.068881 -0.255800 0.657525 0.162 Uiso 1 1 calc R U . . .
H26A H -0.041682 -0.216370 0.679222 0.162 Uiso 1 1 calc R U . . .
H26B H 0.067305 -0.189615 0.708676 0.162 Uiso 1 1 calc R U . . .
C27 C -0.2197(8) 0.0455(15) 0.6893(4) 0.080(4) Uani 1 1 d . . . . .
H27 H -0.284955 0.021464 0.704608 0.120 Uiso 1 1 calc R U . . .
H27A H -0.202843 -0.026589 0.666915 0.120 Uiso 1 1 calc R U . . .
H27B H -0.229677 0.132839 0.672645 0.120 Uiso 1 1 calc R U . . .
C28 C -0.1582(13) 0.1531(19) 0.7653(6) 0.124(6) Uani 1 1 d . . . . .
H28 H -0.166009 0.247154 0.753589 0.186 Uiso 1 1 calc R U . . .
H28A H -0.102042 0.150213 0.790180 0.186 Uiso 1 1 calc R U . . .
H28B H -0.225209 0.122650 0.777851 0.186 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
O1 C1 1.271(17) . ?
C1 C2 1.439(15) . ?
C1 C6 1.552(12) . ?
C2 C3 1.356(15) . ?
C2 S1 1.705(10) . ?
C3 C4 1.418(15) . ?
C3 Br1 1.817(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(14) . ?
C4 H4 0.9300 . ?
C5 S1 1.702(10) . ?
C5 Si1 1.899(10) . ?
O2 C6 1.140(16) . ?
C6 C7 1.470(16) . ?
C7 C8 1.332(15) . ?
C7 S2 1.742(11) . ?
C8 C9 1.389(14) . ?
C8 Br2 1.771(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.365(13) . ?
C9 H9 0.9300 . ?
C10 S2 1.719(9) . ?
C10 Si2 1.876(10) . ?
Si1 C12 1.865(12) . ?
Si1 C13 1.891(12) . ?
Si1 C11 1.893(12) . ?
C11 C15 1.51(2) . ?
C11 C14 1.579(18) . ?
C11 H11 0.9800 . ?
C12 C16 1.574(15) . ?
C12 C17 1.593(19) . ?
C12 H12 0.9800 . ?
C13 C19 1.514(16) . ?
C13 C18 1.519(19) . ?
C13 H13 0.9800 . ?
C14 H14 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C15 H15 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C16 H16 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C17 H17 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C18 H18 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C19 H19 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
Si2 C21 1.879(13) . ?
Si2 C20 1.880(11) . ?
Si2 C22 1.898(10) . ?
C20 C23 1.481(19) . ?
C20 C24 1.518(16) . ?
C20 H20 0.9800 . ?
C21 C25 1.549(17) . ?
C21 C26 1.559(17) . ?
C21 H21 0.9800 . ?
C22 C28 1.482(19) . ?
C22 C27 1.487(14) . ?
C22 H22 0.9800 . ?
C23 H23 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C24 H24 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C25 H25 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C26 H26 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C27 H27 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C28 H28 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 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
O1 C1 C2 120.0(13) . . ?
O1 C1 C6 118.0(10) . . ?
C2 C1 C6 121.6(10) . . ?
C3 C2 C1 127.9(10) . . ?
C3 C2 S1 110.2(7) . . ?
C1 C2 S1 121.9(9) . . ?
C2 C3 C4 112.8(9) . . ?
C2 C3 Br1 125.7(8) . . ?
C4 C3 Br1 121.0(8) . . ?
C2 C3 H3 123.6 . . ?
C4 C3 H3 123.6 . . ?
C5 C4 C3 113.4(10) . . ?
C5 C4 H4 123.3 . . ?
C3 C4 H4 123.3 . . ?
C4 C5 S1 109.8(8) . . ?
C4 C5 Si1 127.3(8) . . ?
S1 C5 Si1 122.5(6) . . ?
C5 S1 C2 93.6(5) . . ?
O2 C6 C7 126.6(12) . . ?
O2 C6 C1 116.3(11) . . ?
C7 C6 C1 115.5(10) . . ?
C8 C7 C6 134.1(10) . . ?
C8 C7 S2 109.2(7) . . ?
C6 C7 S2 116.5(9) . . ?
C7 C8 C9 114.5(10) . . ?
C7 C8 Br2 121.9(8) . . ?
C9 C8 Br2 122.3(9) . . ?
C7 C8 H8 122.8 . . ?
C9 C8 H8 122.8 . . ?
C10 C9 C8 114.7(10) . . ?
C10 C9 H9 122.7 . . ?
C8 C9 H9 122.7 . . ?
C9 C10 S2 108.5(7) . . ?
C9 C10 Si2 129.3(8) . . ?
S2 C10 Si2 122.2(6) . . ?
C10 S2 C7 93.0(5) . . ?
C12 Si1 C13 108.7(6) . . ?
C12 Si1 C11 116.7(6) . . ?
C13 Si1 C11 109.0(6) . . ?
C12 Si1 C5 107.1(5) . . ?
C13 Si1 C5 108.3(5) . . ?
C11 Si1 C5 106.8(5) . . ?
C15 C11 C14 111.8(12) . . ?
C15 C11 Si1 114.0(11) . . ?
C14 C11 Si1 110.7(9) . . ?
C15 C11 H11 106.6 . . ?
C14 C11 H11 106.6 . . ?
Si1 C11 H11 106.6 . . ?
C16 C12 C17 109.9(11) . . ?
C16 C12 Si1 112.0(8) . . ?
C17 C12 Si1 116.0(9) . . ?
C16 C12 H12 106.1 . . ?
C17 C12 H12 106.1 . . ?
Si1 C12 H12 106.1 . . ?
C19 C13 C18 109.9(12) . . ?
C19 C13 Si1 112.8(8) . . ?
C18 C13 Si1 112.4(9) . . ?
C19 C13 H13 107.1 . . ?
C18 C13 H13 107.1 . . ?
Si1 C13 H13 107.1 . . ?
C11 C14 H14 109.5 . . ?
C11 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C15 H15 109.5 . . ?
C11 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C16 H16 109.5 . . ?
C12 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C17 H17 109.5 . . ?
C12 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C18 H18 109.5 . . ?
C13 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C19 H19 109.5 . . ?
C13 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 Si2 C21 106.6(5) . . ?
C10 Si2 C20 109.2(5) . . ?
C21 Si2 C20 108.0(5) . . ?
C10 Si2 C22 107.5(5) . . ?
C21 Si2 C22 110.2(6) . . ?
C20 Si2 C22 115.0(6) . . ?
C23 C20 C24 108.2(11) . . ?
C23 C20 Si2 116.5(10) . . ?
C24 C20 Si2 116.1(9) . . ?
C23 C20 H20 104.9 . . ?
C24 C20 H20 104.9 . . ?
Si2 C20 H20 104.9 . . ?
C25 C21 C26 111.7(12) . . ?
C25 C21 Si2 113.2(10) . . ?
C26 C21 Si2 112.4(8) . . ?
C25 C21 H21 106.3 . . ?
C26 C21 H21 106.3 . . ?
Si2 C21 H21 106.3 . . ?
C28 C22 C27 111.6(12) . . ?
C28 C22 Si2 115.0(9) . . ?
C27 C22 Si2 112.3(7) . . ?
C28 C22 H22 105.7 . . ?
C27 C22 H22 105.7 . . ?
Si2 C22 H22 105.7 . . ?
C20 C23 H23 109.5 . . ?
C20 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C24 H24 109.5 . . ?
C20 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C25 H25 109.5 . . ?
C21 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C26 H26 109.5 . . ?
C21 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C27 H27 109.5 . . ?
C22 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C28 H28 109.5 . . ?
C22 C28 H28A 109.5 . . ?
H28 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28 C28 H28B 109.5 . . ?
H28A C28 H28B 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
O1 C1 C2 C3 157.7(14) . . . . ?
C6 C1 C2 C3 -30(2) . . . . ?
O1 C1 C2 S1 -23(2) . . . . ?
C6 C1 C2 S1 149.5(11) . . . . ?
C1 C2 C3 C4 178.9(13) . . . . ?
S1 C2 C3 C4 -0.2(14) . . . . ?
C1 C2 C3 Br1 -10(2) . . . . ?
S1 C2 C3 Br1 171.3(7) . . . . ?
C2 C3 C4 C5 -2.7(16) . . . . ?
Br1 C3 C4 C5 -174.8(9) . . . . ?
C3 C4 C5 S1 4.4(13) . . . . ?
C3 C4 C5 Si1 177.5(9) . . . . ?
C4 C5 S1 C2 -3.8(9) . . . . ?
Si1 C5 S1 C2 -177.4(7) . . . . ?
C3 C2 S1 C5 2.3(10) . . . . ?
C1 C2 S1 C5 -176.8(12) . . . . ?
O1 C1 C6 O2 117.5(12) . . . . ?
C2 C1 C6 O2 -55(2) . . . . ?
O1 C1 C6 C7 -49(2) . . . . ?
C2 C1 C6 C7 137.9(8) . . . . ?
O2 C6 C7 C8 170.7(18) . . . . ?
C1 C6 C7 C8 -24(2) . . . . ?
O2 C6 C7 S2 -5(2) . . . . ?
C1 C6 C7 S2 160.5(9) . . . . ?
C6 C7 C8 C9 -177.1(14) . . . . ?
S2 C7 C8 C9 -1.6(15) . . . . ?
C6 C7 C8 Br2 -10(2) . . . . ?
S2 C7 C8 Br2 165.7(8) . . . . ?
C7 C8 C9 C10 0.7(18) . . . . ?
Br2 C8 C9 C10 -166.5(10) . . . . ?
C8 C9 C10 S2 0.6(14) . . . . ?
C8 C9 C10 Si2 -178.6(9) . . . . ?
C9 C10 S2 C7 -1.3(9) . . . . ?
Si2 C10 S2 C7 178.0(7) . . . . ?
C8 C7 S2 C10 1.7(10) . . . . ?
C6 C7 S2 C10 178.0(10) . . . . ?
C4 C5 Si1 C12 30.9(12) . . . . ?
S1 C5 Si1 C12 -156.8(7) . . . . ?
C4 C5 Si1 C13 -86.1(11) . . . . ?
S1 C5 Si1 C13 86.2(7) . . . . ?
C4 C5 Si1 C11 156.6(11) . . . . ?
S1 C5 Si1 C11 -31.0(9) . . . . ?
C12 Si1 C11 C15 51.9(12) . . . . ?
C13 Si1 C11 C15 175.3(10) . . . . ?
C5 Si1 C11 C15 -67.9(11) . . . . ?
C12 Si1 C11 C14 -75.3(12) . . . . ?
C13 Si1 C11 C14 48.2(12) . . . . ?
C5 Si1 C11 C14 165.0(10) . . . . ?
C13 Si1 C12 C16 -59.4(10) . . . . ?
C11 Si1 C12 C16 64.2(11) . . . . ?
C5 Si1 C12 C16 -176.2(9) . . . . ?
C13 Si1 C12 C17 173.4(10) . . . . ?
C11 Si1 C12 C17 -63.0(12) . . . . ?
C5 Si1 C12 C17 56.6(11) . . . . ?
C12 Si1 C13 C19 -53.2(10) . . . . ?
C11 Si1 C13 C19 178.7(9) . . . . ?
C5 Si1 C13 C19 62.8(10) . . . . ?
C12 Si1 C13 C18 -178.1(9) . . . . ?
C11 Si1 C13 C18 53.8(10) . . . . ?
C5 Si1 C13 C18 -62.1(10) . . . . ?
C9 C10 Si2 C21 -93.1(11) . . . . ?
S2 C10 Si2 C21 87.7(7) . . . . ?
C9 C10 Si2 C20 150.4(11) . . . . ?
S2 C10 Si2 C20 -28.7(9) . . . . ?
C9 C10 Si2 C22 25.0(12) . . . . ?
S2 C10 Si2 C22 -154.1(7) . . . . ?
C10 Si2 C20 C23 -66.8(11) . . . . ?
C21 Si2 C20 C23 177.7(9) . . . . ?
C22 Si2 C20 C23 54.2(11) . . . . ?
C10 Si2 C20 C24 164.0(10) . . . . ?
C21 Si2 C20 C24 48.5(12) . . . . ?
C22 Si2 C20 C24 -75.0(12) . . . . ?
C10 Si2 C21 C25 -62.1(10) . . . . ?
C20 Si2 C21 C25 55.2(10) . . . . ?
C22 Si2 C21 C25 -178.5(9) . . . . ?
C10 Si2 C21 C26 65.7(10) . . . . ?
C20 Si2 C21 C26 -177.0(9) . . . . ?
C22 Si2 C21 C26 -50.7(10) . . . . ?
C10 Si2 C22 C28 56.1(12) . . . . ?
C21 Si2 C22 C28 172.0(11) . . . . ?
C20 Si2 C22 C28 -65.8(12) . . . . ?
C10 Si2 C22 C27 -174.8(9) . . . . ?
C21 Si2 C22 C27 -59.0(11) . . . . ?
C20 Si2 C22 C27 63.3(11) . . . . ?

_refine_diff_density_max         0.634
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_mk251e
_database_code_depnum_ccdc_archive 'CCDC 1986446'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H44 Br2 O2 S2 Si2'
_chemical_formula_weight         692.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.2729(19)
_cell_length_b                   9.6494(15)
_cell_length_c                   28.534(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.614(4)
_cell_angle_gamma                90
_cell_volume                     3372.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    3407
_cell_measurement_theta_min      3.3265
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.621
_shelx_estimated_absorpt_T_min   0.622
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13168
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.094
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3852
_reflns_number_gt                2413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0773P)²+9.4746P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3852
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1705
_refine_ls_wR_factor_gt          0.1516
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.5487(3) 0.2738(5) 0.20032(17) 0.1060(19) Uani 1 1 d . . . . .
C1 C 0.4878(4) 0.2070(5) 0.22337(18) 0.0531(13) Uani 1 1 d . . . . .
C2 C 0.3839(3) 0.1518(4) 0.20325(14) 0.0403(10) Uani 1 1 d . . . . .
C3 C 0.3156(4) 0.0550(5) 0.21910(15) 0.0488(12) Uani 1 1 d . . . . .
C4 C 0.2220(4) 0.0324(5) 0.18918(17) 0.0554(13) Uani 1 1 d . . . . .
H1 H 0.168335 -0.031865 0.195512 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2171(3) 0.1133(5) 0.15003(14) 0.0388(9) Uani 1 1 d . . . . .
S1 S 0.33166(9) 0.21408(12) 0.14984(4) 0.0481(3) Uani 1 1 d . . . . .
Br1 Br 0.34347(6) -0.05139(9) 0.27354(2) 0.1049(4) Uani 1 1 d . . . . .
Si1 Si 0.10590(9) 0.11412(12) 0.10091(4) 0.0368(3) Uani 1 1 d . . . . .
C6 C 0.1114(4) 0.2837(5) 0.06851(16) 0.0496(11) Uani 1 1 d . . . . .
H2 H 0.188095 0.298108 0.062139 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1379(4) -0.0321(5) 0.05936(16) 0.0513(12) Uani 1 1 d . . . . .
H3 H 0.080990 -0.030422 0.033691 0.062 Uiso 1 1 calc R U . . .
C8 C -0.0263(4) 0.0758(5) 0.12857(17) 0.0497(11) Uani 1 1 d . . . . .
H4 H -0.016612 -0.016096 0.142874 0.060 Uiso 1 1 calc R U . . .
C9 C 0.0776(6) 0.4100(6) 0.0966(2) 0.0838(19) Uani 1 1 d . . . . .
H5 H 0.088241 0.492707 0.078805 0.126 Uiso 1 1 calc R U . . .
H6 H 0.121274 0.414452 0.125713 0.126 Uiso 1 1 calc R U . . .
H7 H 0.001956 0.402043 0.103047 0.126 Uiso 1 1 calc R U . . .
C10 C 0.0474(5) 0.2823(6) 0.02056(18) 0.0700(16) Uani 1 1 d . . . . .
H8 H -0.027871 0.261746 0.024746 0.105 Uiso 1 1 calc R U . . .
H9 H 0.077242 0.212944 0.000946 0.105 Uiso 1 1 calc R U . . .
H10 H 0.052868 0.371540 0.005990 0.105 Uiso 1 1 calc R U . . .
C11 C 0.2462(5) -0.0101(8) 0.0373(2) 0.0829(19) Uani 1 1 d . . . . .
H11 H 0.304526 -0.011072 0.061342 0.124 Uiso 1 1 calc R U . . .
H12 H 0.245230 0.077708 0.021404 0.124 Uiso 1 1 calc R U . . .
H13 H 0.257283 -0.082855 0.015139 0.124 Uiso 1 1 calc R U . . .
C12 C 0.1332(6) -0.1751(6) 0.0821(2) 0.0781(18) Uani 1 1 d . . . . .
H14 H 0.148715 -0.244853 0.059447 0.117 Uiso 1 1 calc R U . . .
H15 H 0.061603 -0.190253 0.092851 0.117 Uiso 1 1 calc R U . . .
H16 H 0.186257 -0.180153 0.108214 0.117 Uiso 1 1 calc R U . . .
C13 C -0.1229(4) 0.0615(7) 0.0925(2) 0.0739(17) Uani 1 1 d . . . . .
H17 H -0.185696 0.029686 0.107806 0.111 Uiso 1 1 calc R U . . .
H18 H -0.105224 -0.004080 0.068820 0.111 Uiso 1 1 calc R U . . .
H19 H -0.138558 0.149840 0.078132 0.111 Uiso 1 1 calc R U . . .
C14 C -0.0561(6) 0.1729(9) 0.1688(3) 0.099(2) Uani 1 1 d . . . . .
H20 H -0.070831 0.264089 0.156552 0.148 Uiso 1 1 calc R U . . .
H21 H 0.003737 0.176967 0.192127 0.148 Uiso 1 1 calc R U . . .
H22 H -0.119730 0.138001 0.182789 0.148 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
O1 C1 1.212(6) . ?
C1 C2 1.464(5) . ?
C1 C1 1.531(10) 2_655 ?
C2 C3 1.353(6) . ?
C2 S1 1.724(4) . ?
C3 C4 1.405(6) . ?
C3 Br1 1.875(4) . ?
C4 C5 1.361(6) . ?
C4 H1 0.9300 . ?
C5 S1 1.710(4) . ?
C5 Si1 1.894(4) . ?
Si1 C6 1.882(5) . ?
Si1 C8 1.885(5) . ?
Si1 C7 1.900(5) . ?
C6 C9 1.531(8) . ?
C6 C10 1.534(6) . ?
C6 H2 0.9800 . ?
C7 C11 1.522(8) . ?
C7 C12 1.527(8) . ?
C7 H3 0.9800 . ?
C8 C13 1.527(6) . ?
C8 C14 1.544(8) . ?
C8 H4 0.9800 . ?
C9 H5 0.9600 . ?
C9 H6 0.9600 . ?
C9 H7 0.9600 . ?
C10 H8 0.9600 . ?
C10 H9 0.9600 . ?
C10 H10 0.9600 . ?
C11 H11 0.9600 . ?
C11 H12 0.9600 . ?
C11 H13 0.9600 . ?
C12 H14 0.9600 . ?
C12 H15 0.9600 . ?
C12 H16 0.9600 . ?
C13 H17 0.9600 . ?
C13 H18 0.9600 . ?
C13 H19 0.9600 . ?
C14 H20 0.9600 . ?
C14 H21 0.9600 . ?
C14 H22 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
O1 C1 C2 122.1(4) . . ?
O1 C1 C1 116.7(4) . 2_655 ?
C2 C1 C1 120.0(5) . 2_655 ?
C3 C2 C1 131.5(4) . . ?
C3 C2 S1 109.4(3) . . ?
C1 C2 S1 119.1(3) . . ?
C2 C3 C4 113.9(4) . . ?
C2 C3 Br1 124.8(3) . . ?
C4 C3 Br1 121.2(3) . . ?
C5 C4 C3 113.7(4) . . ?
C5 C4 H1 123.2 . . ?
C3 C4 H1 123.2 . . ?
C4 C5 S1 109.6(3) . . ?
C4 C5 Si1 127.0(3) . . ?
S1 C5 Si1 123.4(2) . . ?
C5 S1 C2 93.4(2) . . ?
C6 Si1 C8 115.8(2) . . ?
C6 Si1 C5 108.70(19) . . ?
C8 Si1 C5 106.8(2) . . ?
C6 Si1 C7 108.9(2) . . ?
C8 Si1 C7 109.4(2) . . ?
C5 Si1 C7 106.9(2) . . ?
C9 C6 C10 109.5(4) . . ?
C9 C6 Si1 114.5(4) . . ?
C10 C6 Si1 113.5(3) . . ?
C9 C6 H2 106.2 . . ?
C10 C6 H2 106.2 . . ?
Si1 C6 H2 106.2 . . ?
C11 C7 C12 111.1(5) . . ?
C11 C7 Si1 112.0(4) . . ?
C12 C7 Si1 113.0(4) . . ?
C11 C7 H3 106.7 . . ?
C12 C7 H3 106.7 . . ?
Si1 C7 H3 106.7 . . ?
C13 C8 C14 110.2(5) . . ?
C13 C8 Si1 112.8(4) . . ?
C14 C8 Si1 116.3(4) . . ?
C13 C8 H4 105.5 . . ?
C14 C8 H4 105.5 . . ?
Si1 C8 H4 105.5 . . ?
C6 C9 H5 109.5 . . ?
C6 C9 H6 109.5 . . ?
H5 C9 H6 109.5 . . ?
C6 C9 H7 109.5 . . ?
H5 C9 H7 109.5 . . ?
H6 C9 H7 109.5 . . ?
C6 C10 H8 109.5 . . ?
C6 C10 H9 109.5 . . ?
H8 C10 H9 109.5 . . ?
C6 C10 H10 109.5 . . ?
H8 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
C7 C11 H11 109.5 . . ?
C7 C11 H12 109.5 . . ?
H11 C11 H12 109.5 . . ?
C7 C11 H13 109.5 . . ?
H11 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
C7 C12 H14 109.5 . . ?
C7 C12 H15 109.5 . . ?
H14 C12 H15 109.5 . . ?
C7 C12 H16 109.5 . . ?
H14 C12 H16 109.5 . . ?
H15 C12 H16 109.5 . . ?
C8 C13 H17 109.5 . . ?
C8 C13 H18 109.5 . . ?
H17 C13 H18 109.5 . . ?
C8 C13 H19 109.5 . . ?
H17 C13 H19 109.5 . . ?
H18 C13 H19 109.5 . . ?
C8 C14 H20 109.5 . . ?
C8 C14 H21 109.5 . . ?
H20 C14 H21 109.5 . . ?
C8 C14 H22 109.5 . . ?
H20 C14 H22 109.5 . . ?
H21 C14 H22 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
O1 C1 C2 C3 165.2(6) . . . . ?
C1 C1 C2 C3 -27.1(7) 2_655 . . . ?
O1 C1 C2 S1 -14.8(7) . . . . ?
C1 C1 C2 S1 152.9(3) 2_655 . . . ?
C1 C2 C3 C4 179.2(5) . . . . ?
S1 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 Br1 -4.9(8) . . . . ?
S1 C2 C3 Br1 175.1(3) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
Br1 C3 C4 C5 -176.7(4) . . . . ?
C3 C4 C5 S1 1.8(6) . . . . ?
C3 C4 C5 Si1 179.5(4) . . . . ?
C4 C5 S1 C2 -1.9(4) . . . . ?
Si1 C5 S1 C2 -179.7(3) . . . . ?
C3 C2 S1 C5 1.5(4) . . . . ?
C1 C2 S1 C5 -178.5(4) . . . . ?
C4 C5 Si1 C6 159.3(5) . . . . ?
S1 C5 Si1 C6 -23.2(4) . . . . ?
C4 C5 Si1 C8 33.8(5) . . . . ?
S1 C5 Si1 C8 -148.8(3) . . . . ?
C4 C5 Si1 C7 -83.3(5) . . . . ?
S1 C5 Si1 C7 94.2(3) . . . . ?
C8 Si1 C6 C9 51.3(4) . . . . ?
C5 Si1 C6 C9 -68.8(4) . . . . ?
C7 Si1 C6 C9 175.0(4) . . . . ?
C8 Si1 C6 C10 -75.5(4) . . . . ?
C5 Si1 C6 C10 164.4(4) . . . . ?
C7 Si1 C6 C10 48.3(4) . . . . ?
C6 Si1 C7 C11 54.8(4) . . . . ?
C8 Si1 C7 C11 -177.8(4) . . . . ?
C5 Si1 C7 C11 -62.5(4) . . . . ?
C6 Si1 C7 C12 -178.8(4) . . . . ?
C8 Si1 C7 C12 -51.3(4) . . . . ?
C5 Si1 C7 C12 63.9(4) . . . . ?
C6 Si1 C8 C13 63.5(4) . . . . ?
C5 Si1 C8 C13 -175.4(4) . . . . ?
C7 Si1 C8 C13 -60.0(4) . . . . ?
C6 Si1 C8 C14 -65.3(5) . . . . ?
C5 Si1 C8 C14 55.8(5) . . . . ?
C7 Si1 C8 C14 171.2(5) . . . . ?

_refine_diff_density_max         1.450
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_mk251h
_database_code_depnum_ccdc_archive 'CCDC 1986449'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H45 Br O2 S2 Si2'
_chemical_formula_weight         613.85

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

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'

_cell_length_a                   12.3126(17)
_cell_length_b                   9.5050(12)
_cell_length_c                   27.815(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.260(3)
_cell_angle_gamma                90
_cell_volume                     3252.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3967
_cell_measurement_theta_min      3.0485
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.488
_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8842
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14053
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_point_group_measured_fraction_full 0.851
_reflns_number_total             6099
_reflns_number_gt                4621
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.636
_reflns_Friedel_fraction_max     0.635
_reflns_Friedel_fraction_full    0.704

_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.
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_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)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6099
_refine_ls_number_parameters     338
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_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
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_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_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) . . . . ?

_refine_diff_density_max         0.731
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.057


