# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Tn2
_database_code_depnum_ccdc_archive 'CCDC 1906439'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-09-09 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            'C10 H4 Br2 O2 S2'
_chemical_formula_weight         380.07

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'
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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   3.8748(3)
_cell_length_b                   13.0602(10)
_cell_length_c                   11.0151(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.117(7)
_cell_angle_gamma                90
_cell_volume                     551.84(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4280
_cell_measurement_theta_min      4.87
_cell_measurement_theta_max      54.85

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_F_000             364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    7.700
_shelx_estimated_absorpt_T_min   0.412
_shelx_estimated_absorpt_T_max   0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5005
_exptl_absorpt_correction_T_max  0.8657
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku VariMax RAPID?U'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4774
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.433
_diffrn_reflns_theta_max         27.423
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1250
_reflns_number_gt                1040
_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       'Rigaku RAPID AUTO'
_computing_cell_refinement       'Rigaku RAPID AUTO'
_computing_data_reduction        'Rigaku RAPID AUTO'
_computing_structure_solution    Yadokari-SG
_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)+(0.0247P)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_number_reflns         1250
_refine_ls_number_parameters     73
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0534
_refine_ls_wR_factor_gt          0.0521
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
C1 C 0.5402(7) 0.2999(2) 0.6510(2) 0.0181(6) Uani 1 1 d . . . . .
H1 H 0.490495 0.371200 0.648470 0.022 Uiso 1 1 calc R U . . .
C2 C 0.7292(7) 0.25284(19) 0.7484(2) 0.0161(5) Uani 1 1 d . . . . .
H2 H 0.826211 0.286918 0.821498 0.019 Uiso 1 1 calc R U . . .
C3 C 0.7634(7) 0.14755(19) 0.7276(2) 0.0143(5) Uani 1 1 d . . . . .
C4 C 0.6016(7) 0.1141(2) 0.6139(2) 0.0141(5) Uani 1 1 d . . . . .
C5 C 0.6121(7) 0.01177(19) 0.5624(2) 0.0171(6) Uani 1 1 d . . . . .
S1 S 0.40136(18) 0.21807(5) 0.53380(6) 0.01576(16) Uani 1 1 d . . . . .
Br1 Br 0.99753(7) 0.06312(2) 0.85149(2) 0.01793(10) Uani 1 1 d . . . . .
O1 O 0.7958(6) -0.05630(14) 0.61348(19) 0.0330(6) 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
C1 C2 1.358(3) . ?
C1 S1 1.704(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.404(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(3) . ?
C3 Br1 1.885(2) . ?
C4 C5 1.455(3) . ?
C4 S1 1.740(2) . ?
C5 O1 1.225(3) . ?
C5 C5 1.549(5) 3_656 ?

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
C2 C1 S1 113.1(2) . . ?
C2 C1 H1 123.5 . . ?
S1 C1 H1 123.5 . . ?
C1 C2 C3 111.6(2) . . ?
C1 C2 H2 124.2 . . ?
C3 C2 H2 124.2 . . ?
C4 C3 C2 114.5(2) . . ?
C4 C3 Br1 125.37(18) . . ?
C2 C3 Br1 120.12(17) . . ?
C3 C4 C5 127.3(2) . . ?
C3 C4 S1 108.89(18) . . ?
C5 C4 S1 123.65(17) . . ?
O1 C5 C4 122.3(2) . . ?
O1 C5 C5 118.7(3) . 3_656 ?
C4 C5 C5 119.0(3) . 3_656 ?
C1 S1 C4 92.01(12) . . ?

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
S1 C1 C2 C3 0.1(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C1 C2 C3 Br1 -177.3(2) . . . . ?
C2 C3 C4 C5 175.2(3) . . . . ?
Br1 C3 C4 C5 -7.4(4) . . . . ?
C2 C3 C4 S1 -0.5(3) . . . . ?
Br1 C3 C4 S1 176.87(16) . . . . ?
C3 C4 C5 O1 -5.9(5) . . . . ?
S1 C4 C5 O1 169.2(3) . . . . ?
C3 C4 C5 C5 175.1(3) . . . 3_656 ?
S1 C4 C5 C5 -9.8(5) . . . 3_656 ?
C2 C1 S1 C4 -0.4(3) . . . . ?
C3 C4 S1 C1 0.5(2) . . . . ?
C5 C4 S1 C1 -175.4(2) . . . . ?

_refine_diff_density_max         0.685
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_Tn1
_database_code_depnum_ccdc_archive 'CCDC 1906440'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_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                   12.0795(9)
_cell_length_b                   9.5698(6)
_cell_length_c                   27.9836(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.019(7)
_cell_angle_gamma                90
_cell_volume                     3232.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11920
_cell_measurement_theta_min      4.37
_cell_measurement_theta_max      54.92

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.734
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8174
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku VariMax RAPID?U'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15261
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0355
_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         2.716
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3689
_reflns_number_gt                3025
_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       'Rigaku RAPID AUTO'
_computing_cell_refinement       'Rigaku RAPID AUTO'
_computing_data_reduction        'Rigaku RAPID AUTO'
_computing_structure_solution    Yadokari-SG
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0295P)²+3.7827P] 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         3689
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0641
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.003
_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
S1 S -0.16669(4) 0.21079(5) 0.64868(2) 0.01843(11) Uani 1 1 d . . . . .
C1 C -0.28523(15) 0.1115(2) 0.64942(7) 0.0173(4) Uani 1 1 d . . . . .
C2 C -0.28313(17) 0.0269(2) 0.68909(7) 0.0216(4) Uani 1 1 d . . . . .
H1 H -0.3404 -0.0373 0.6959 0.026 Uiso 1 1 calc R U . . .
C3 C -0.18740(17) 0.0450(2) 0.71868(7) 0.0196(4) Uani 1 1 d . . . . .
C4 C -0.11529(16) 0.1428(2) 0.70230(7) 0.0173(4) Uani 1 1 d . . . . .
C5 C -0.01060(17) 0.1962(2) 0.72260(7) 0.0208(4) Uani 1 1 d . . . . .
O1 O 0.05461(13) 0.26180(18) 0.69936(6) 0.0367(4) Uani 1 1 d . . . . .
Br1 Br -0.16138(2) -0.06507(3) 0.77340(2) 0.03282(8) Uani 1 1 d . . . . .
Si1 Si -0.39778(4) 0.11402(6) 0.60067(2) 0.01590(12) Uani 1 1 d . . . . .
C6 C -0.39218(17) 0.2864(2) 0.56775(7) 0.0216(4) Uani 1 1 d . . . . .
H2 H -0.3124 0.3040 0.5614 0.026 Uiso 1 1 calc R U . . .
C7 C -0.4323(2) 0.4126(2) 0.59590(9) 0.0325(6) Uani 1 1 d . . . . .
H3 H -0.4194 0.4982 0.5777 0.049 Uiso 1 1 calc R U . . .
H4 H -0.3916 0.4175 0.6268 0.049 Uiso 1 1 calc R U . . .
H5 H -0.5117 0.4029 0.6012 0.049 Uiso 1 1 calc R U . . .
C8 C -0.45350(19) 0.2813(2) 0.51852(7) 0.0262(5) Uani 1 1 d . . . . .
H6 H -0.5318 0.2595 0.5228 0.039 Uiso 1 1 calc R U . . .
H7 H -0.4204 0.2088 0.4988 0.039 Uiso 1 1 calc R U . . .
H8 H -0.4473 0.3721 0.5027 0.039 Uiso 1 1 calc R U . . .
C9 C -0.36564(16) -0.0320(2) 0.55803(7) 0.0201(4) Uani 1 1 d . . . . .
H9 H -0.4240 -0.0299 0.5318 0.024 Uiso 1 1 calc R U . . .
C10 C -0.25395(18) -0.0109(3) 0.53473(8) 0.0305(5) Uani 1 1 d . . . . .
H10 H -0.1943 -0.0133 0.5594 0.046 Uiso 1 1 calc R U . . .
H11 H -0.2536 0.0798 0.5184 0.046 Uiso 1 1 calc R U . . .
H12 H -0.2425 -0.0855 0.5114 0.046 Uiso 1 1 calc R U . . .
C11 C -0.3705(2) -0.1771(2) 0.58126(8) 0.0284(5) Uani 1 1 d . . . . .
H13 H -0.3529 -0.2486 0.5576 0.043 Uiso 1 1 calc R U . . .
H14 H -0.4450 -0.1935 0.5928 0.043 Uiso 1 1 calc R U . . .
H15 H -0.3165 -0.1818 0.6082 0.043 Uiso 1 1 calc R U . . .
C12 C -0.53131(16) 0.0739(2) 0.63076(7) 0.0203(4) Uani 1 1 d . . . . .
H16 H -0.5217 -0.0215 0.6448 0.024 Uiso 1 1 calc R U . . .
C13 C -0.62947(17) 0.0626(2) 0.59449(8) 0.0276(5) Uani 1 1 d . . . . .
H17 H -0.6954 0.0314 0.6109 0.041 Uiso 1 1 calc R U . . .
H18 H -0.6118 -0.0049 0.5696 0.041 Uiso 1 1 calc R U . . .
H19 H -0.6438 0.1542 0.5799 0.041 Uiso 1 1 calc R U . . .
C14 C -0.5610(2) 0.1698(3) 0.67254(9) 0.0367(6) Uani 1 1 d . . . . .
H20 H -0.5802 0.2629 0.6602 0.055 Uiso 1 1 calc R U . . .
H21 H -0.4973 0.1770 0.6951 0.055 Uiso 1 1 calc R U . . .
H22 H -0.6243 0.1306 0.6889 0.055 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
S1 C1 1.719(2) . ?
S1 C4 1.7305(18) . ?
C1 C2 1.374(3) . ?
C1 Si1 1.8919(19) . ?
C2 C3 1.409(3) . ?
C2 H1 0.9500 . ?
C3 C4 1.369(3) . ?
C3 Br1 1.8760(19) . ?
C4 C5 1.460(3) . ?
C5 O1 1.214(3) . ?
C5 C5 1.546(4) 2_556 ?
Si1 C12 1.885(2) . ?
Si1 C9 1.887(2) . ?
Si1 C6 1.892(2) . ?
C6 C7 1.530(3) . ?
C6 C8 1.542(3) . ?
C6 H2 1.0000 . ?
C7 H3 0.9800 . ?
C7 H4 0.9800 . ?
C7 H5 0.9800 . ?
C8 H6 0.9800 . ?
C8 H7 0.9800 . ?
C8 H8 0.9800 . ?
C9 C10 1.533(3) . ?
C9 C11 1.535(3) . ?
C9 H9 1.0000 . ?
C10 H10 0.9800 . ?
C10 H11 0.9800 . ?
C10 H12 0.9800 . ?
C11 H13 0.9800 . ?
C11 H14 0.9800 . ?
C11 H15 0.9800 . ?
C12 C13 1.537(3) . ?
C12 C14 1.538(3) . ?
C12 H16 1.0000 . ?
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
C1 S1 C4 93.18(9) . . ?
C2 C1 S1 110.11(14) . . ?
C2 C1 Si1 125.63(15) . . ?
S1 C1 Si1 124.19(11) . . ?
C1 C2 C3 113.20(18) . . ?
C1 C2 H1 123.4 . . ?
C3 C2 H1 123.4 . . ?
C4 C3 C2 113.96(17) . . ?
C4 C3 Br1 124.55(14) . . ?
C2 C3 Br1 121.41(15) . . ?
C3 C4 C5 131.41(18) . . ?
C3 C4 S1 109.53(14) . . ?
C5 C4 S1 119.04(15) . . ?
O1 C5 C4 122.81(18) . . ?
O1 C5 C5 116.33(19) . 2_556 ?
C4 C5 C5 119.8(2) . 2_556 ?
C12 Si1 C9 109.27(9) . . ?
C12 Si1 C1 106.25(9) . . ?
C9 Si1 C1 106.73(9) . . ?
C12 Si1 C6 116.15(10) . . ?
C9 Si1 C6 109.06(9) . . ?
C1 Si1 C6 108.96(9) . . ?
C7 C6 C8 109.54(17) . . ?
C7 C6 Si1 114.85(15) . . ?
C8 C6 Si1 112.50(14) . . ?
C7 C6 H2 106.5 . . ?
C8 C6 H2 106.5 . . ?
Si1 C6 H2 106.5 . . ?
C6 C7 H3 109.5 . . ?
C6 C7 H4 109.5 . . ?
H3 C7 H4 109.5 . . ?
C6 C7 H5 109.5 . . ?
H3 C7 H5 109.5 . . ?
H4 C7 H5 109.5 . . ?
C6 C8 H6 109.5 . . ?
C6 C8 H7 109.5 . . ?
H6 C8 H7 109.5 . . ?
C6 C8 H8 109.5 . . ?
H6 C8 H8 109.5 . . ?
H7 C8 H8 109.5 . . ?
C10 C9 C11 110.30(18) . . ?
C10 C9 Si1 112.02(15) . . ?
C11 C9 Si1 112.99(14) . . ?
C10 C9 H9 107.1 . . ?
C11 C9 H9 107.1 . . ?
Si1 C9 H9 107.1 . . ?
C9 C10 H10 109.5 . . ?
C9 C10 H11 109.5 . . ?
H10 C10 H11 109.5 . . ?
C9 C10 H12 109.5 . . ?
H10 C10 H12 109.5 . . ?
H11 C10 H12 109.5 . . ?
C9 C11 H13 109.5 . . ?
C9 C11 H14 109.5 . . ?
H13 C11 H14 109.5 . . ?
C9 C11 H15 109.5 . . ?
H13 C11 H15 109.5 . . ?
H14 C11 H15 109.5 . . ?
C13 C12 C14 110.41(18) . . ?
C13 C12 Si1 111.82(14) . . ?
C14 C12 Si1 116.36(15) . . ?
C13 C12 H16 105.8 . . ?
C14 C12 H16 105.8 . . ?
Si1 C12 H16 105.8 . . ?
C12 C13 H17 109.5 . . ?
C12 C13 H18 109.5 . . ?
H17 C13 H18 109.5 . . ?
C12 C13 H19 109.5 . . ?
H17 C13 H19 109.5 . . ?
H18 C13 H19 109.5 . . ?
C12 C14 H20 109.5 . . ?
C12 C14 H21 109.5 . . ?
H20 C14 H21 109.5 . . ?
C12 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
C4 S1 C1 C2 -1.46(17) . . . . ?
C4 S1 C1 Si1 -178.73(13) . . . . ?
S1 C1 C2 C3 1.1(2) . . . . ?
Si1 C1 C2 C3 178.33(15) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C3 Br1 -176.77(15) . . . . ?
C2 C3 C4 C5 177.4(2) . . . . ?
Br1 C3 C4 C5 -5.9(3) . . . . ?
C2 C3 C4 S1 -1.1(2) . . . . ?
Br1 C3 C4 S1 175.56(12) . . . . ?
C1 S1 C4 C3 1.44(16) . . . . ?
C1 S1 C4 C5 -177.26(17) . . . . ?
C3 C4 C5 O1 164.5(2) . . . . ?
S1 C4 C5 O1 -17.1(3) . . . . ?
C3 C4 C5 C5 -27.8(3) . . . 2_556 ?
S1 C4 C5 C5 150.58(11) . . . 2_556 ?
C2 C1 Si1 C12 33.3(2) . . . . ?
S1 C1 Si1 C12 -149.87(13) . . . . ?
C2 C1 Si1 C9 -83.2(2) . . . . ?
S1 C1 Si1 C9 93.61(15) . . . . ?
C2 C1 Si1 C6 159.14(19) . . . . ?
S1 C1 Si1 C6 -24.02(16) . . . . ?
C12 Si1 C6 C7 47.88(18) . . . . ?
C9 Si1 C6 C7 171.84(15) . . . . ?
C1 Si1 C6 C7 -72.01(17) . . . . ?
C12 Si1 C6 C8 -78.33(18) . . . . ?
C9 Si1 C6 C8 45.63(18) . . . . ?
C1 Si1 C6 C8 161.79(15) . . . . ?
C12 Si1 C9 C10 -176.22(14) . . . . ?
C1 Si1 C9 C10 -61.73(16) . . . . ?
C6 Si1 C9 C10 55.85(16) . . . . ?
C12 Si1 C9 C11 -50.91(17) . . . . ?
C1 Si1 C9 C11 63.59(16) . . . . ?
C6 Si1 C9 C11 -178.84(14) . . . . ?
C9 Si1 C12 C13 -61.29(17) . . . . ?
C1 Si1 C12 C13 -176.10(15) . . . . ?
C6 Si1 C12 C13 62.56(17) . . . . ?
C9 Si1 C12 C14 170.57(16) . . . . ?
C1 Si1 C12 C14 55.76(19) . . . . ?
C6 Si1 C12 C14 -65.59(19) . . . . ?

_refine_diff_density_max         0.739
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_Tn3
_database_code_depnum_ccdc_archive 'CCDC 1906441'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H46 O2 S2 Si2'
_chemical_formula_weight         534.95

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.8648(5)
_cell_length_b                   14.9373(4)
_cell_length_c                   15.6032(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.170(8)
_cell_angle_gamma                90
_cell_volume                     3082.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    26155
_cell_measurement_theta_min      2.005
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.272
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8831
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku VariMax RAPID II'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29770
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.057
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7035
_reflns_number_gt                6338
_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       'Rigaku RAPID AUTO'
_computing_cell_refinement       'Rigaku RAPID AUTO'
_computing_data_reduction        'Rigaku RAPID AUTO'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0505P)²+0.8159P] 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         7035
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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 0.85676(7) 0.33208(6) 0.97192(7) 0.0234(2) Uani 1 1 d . . . . .
C1 C 0.78297(9) 0.33633(8) 0.98669(8) 0.0169(2) Uani 1 1 d . . . . .
C2 C 0.70219(9) 0.26974(7) 0.94927(8) 0.0161(2) Uani 1 1 d . . . . .
C3 C 0.61774(9) 0.25899(8) 0.96309(9) 0.0201(2) Uani 1 1 d . . . . .
H1 H 0.602935 0.295170 1.005130 0.024 Uiso 1 1 calc R U . . .
C4 C 0.55575(10) 0.18819(8) 0.90777(9) 0.0213(3) Uani 1 1 d . . . . .
H2 H 0.494762 0.171758 0.909302 0.026 Uiso 1 1 calc R U . . .
C5 C 0.59134(9) 0.14467(8) 0.85106(8) 0.0171(2) Uani 1 1 d . . . . .
S1 S 0.70387(2) 0.19152(2) 0.86817(2) 0.01775(8) Uani 1 1 d . . . . .
Si1 Si 0.52526(2) 0.05277(2) 0.76146(2) 0.01664(8) Uani 1 1 d . . . . .
C6 C 0.45920(11) -0.01615(9) 0.81747(10) 0.0271(3) Uani 1 1 d . . . . .
H3 H 0.417167 0.026567 0.833330 0.033 Uiso 1 1 calc R U . . .
C7 C 0.42829(10) 0.10793(9) 0.64751(9) 0.0244(3) Uani 1 1 d . . . . .
H4 H 0.391493 0.058948 0.600901 0.029 Uiso 1 1 calc R U . . .
C8 C 0.62139(10) -0.00645(8) 0.73399(9) 0.0220(3) Uani 1 1 d . . . . .
H5 H 0.656000 0.041405 0.715156 0.026 Uiso 1 1 calc R U . . .
C9 C 0.38570(15) -0.08455(12) 0.74688(14) 0.0475(5) Uani 1 1 d . . . . .
H6 H 0.423329 -0.127189 0.727733 0.071 Uiso 1 1 calc R U . . .
H7 H 0.335611 -0.053385 0.689703 0.071 Uiso 1 1 calc R U . . .
H8 H 0.351192 -0.116787 0.778097 0.071 Uiso 1 1 calc R U . . .
C10 C 0.53058(15) -0.06211(11) 0.91229(12) 0.0408(4) Uani 1 1 d . . . . .
H9 H 0.491103 -0.087333 0.942469 0.061 Uiso 1 1 calc R U . . .
H10 H 0.578771 -0.018180 0.955790 0.061 Uiso 1 1 calc R U . . .
H11 H 0.567471 -0.110180 0.899195 0.061 Uiso 1 1 calc R U . . .
C11 C 0.34915(12) 0.16212(12) 0.66231(12) 0.0396(4) Uani 1 1 d . . . . .
H12 H 0.382302 0.211888 0.706498 0.059 Uiso 1 1 calc R U . . .
H13 H 0.315586 0.123420 0.689692 0.059 Uiso 1 1 calc R U . . .
H14 H 0.298886 0.185778 0.600236 0.059 Uiso 1 1 calc R U . . .
C12 C 0.47952(12) 0.16615(10) 0.60087(11) 0.0335(3) Uani 1 1 d . . . . .
H15 H 0.427847 0.191634 0.540558 0.050 Uiso 1 1 calc R U . . .
H16 H 0.526079 0.129214 0.587410 0.050 Uiso 1 1 calc R U . . .
H17 H 0.517220 0.214653 0.644981 0.050 Uiso 1 1 calc R U . . .
C13 C 0.57280(12) -0.06975(11) 0.64677(12) 0.0364(4) Uani 1 1 d . . . . .
H18 H 0.624690 -0.091127 0.629446 0.055 Uiso 1 1 calc R U . . .
H19 H 0.520361 -0.037494 0.592087 0.055 Uiso 1 1 calc R U . . .
H20 H 0.542426 -0.120915 0.663265 0.055 Uiso 1 1 calc R U . . .
C14 C 0.70498(11) -0.05548(10) 0.81942(11) 0.0318(3) Uani 1 1 d . . . . .
H21 H 0.676757 -0.108932 0.834601 0.048 Uiso 1 1 calc R U . . .
H22 H 0.733114 -0.015688 0.875539 0.048 Uiso 1 1 calc R U . . .
H23 H 0.758571 -0.073193 0.802807 0.048 Uiso 1 1 calc R U . . .
O2 O 0.72549(8) 0.40392(7) 1.09266(7) 0.0289(2) Uani 1 1 d . . . . .
C15 C 0.77391(9) 0.41414(8) 1.04790(9) 0.0182(2) Uani 1 1 d . . . . .
C16 C 0.82883(9) 0.49684(8) 1.05356(8) 0.0175(2) Uani 1 1 d . . . . .
C17 C 0.88211(9) 0.52520(8) 1.00565(9) 0.0203(2) Uani 1 1 d . . . . .
H24 H 0.888504 0.491172 0.957287 0.024 Uiso 1 1 calc R U . . .
C18 C 0.92605(10) 0.61052(8) 1.03664(9) 0.0208(2) Uani 1 1 d . . . . .
H25 H 0.965132 0.639639 1.010827 0.025 Uiso 1 1 calc R U . . .
C19 C 0.90710(9) 0.64787(8) 1.10791(9) 0.0183(2) Uani 1 1 d . . . . .
S2 S 0.83272(2) 0.57692(2) 1.13511(2) 0.02101(8) Uani 1 1 d . . . . .
Si2 Si 0.96176(2) 0.75347(2) 1.17943(2) 0.01706(8) Uani 1 1 d . . . . .
C20 C 1.15592(11) 0.67124(11) 1.27349(12) 0.0359(3) Uani 1 1 d . . . . .
H26 H 1.216341 0.659453 1.334341 0.054 Uiso 1 1 calc R U . . .
H27 H 1.174048 0.709014 1.232376 0.054 Uiso 1 1 calc R U . . .
H28 H 1.127994 0.614447 1.240624 0.054 Uiso 1 1 calc R U . . .
C21 C 1.07668(10) 0.71943(9) 1.29402(9) 0.0234(3) Uani 1 1 d . . . . .
H29 H 1.108856 0.775987 1.328809 0.028 Uiso 1 1 calc R U . . .
C22 C 0.86361(10) 0.80245(9) 1.21170(10) 0.0259(3) Uani 1 1 d . . . . .
H30 H 0.852042 0.756157 1.251918 0.031 Uiso 1 1 calc R U . . .
C23 C 0.90251(13) 0.88600(11) 1.27587(14) 0.0421(4) Uani 1 1 d . . . . .
H31 H 0.910052 0.935399 1.238317 0.063 Uiso 1 1 calc R U . . .
H32 H 0.968147 0.872796 1.330695 0.063 Uiso 1 1 calc R U . . .
H33 H 0.854108 0.903047 1.299490 0.063 Uiso 1 1 calc R U . . .
C24 C 0.75986(12) 0.82070(12) 1.12655(13) 0.0410(4) Uani 1 1 d . . . . .
H34 H 0.711144 0.834945 1.150678 0.061 Uiso 1 1 calc R U . . .
H35 H 0.737109 0.767473 1.085403 0.061 Uiso 1 1 calc R U . . .
H36 H 0.764954 0.871363 1.089092 0.061 Uiso 1 1 calc R U . . .
C25 C 1.05059(12) 0.66404(11) 1.36256(11) 0.0352(3) Uani 1 1 d . . . . .
H37 H 1.015531 0.609147 1.329988 0.053 Uiso 1 1 calc R U . . .
H38 H 1.006659 0.699162 1.381238 0.053 Uiso 1 1 calc R U . . .
H39 H 1.112924 0.648472 1.420193 0.053 Uiso 1 1 calc R U . . .
C26 C 1.00275(10) 0.82621(8) 1.10467(9) 0.0209(2) Uani 1 1 d . . . . .
H40 H 1.041135 0.786565 1.081266 0.025 Uiso 1 1 calc R U . . .
C27 C 0.91419(12) 0.86503(11) 1.01469(11) 0.0358(3) Uani 1 1 d . . . . .
H41 H 0.877581 0.908523 1.034092 0.054 Uiso 1 1 calc R U . . .
H42 H 0.868289 0.816589 0.977978 0.054 Uiso 1 1 calc R U . . .
H43 H 0.940131 0.894793 0.974492 0.054 Uiso 1 1 calc R U . . .
C28 C 1.07533(12) 0.90142(9) 1.16261(11) 0.0310(3) Uani 1 1 d . . . . .
H44 H 1.097287 0.934220 1.121042 0.046 Uiso 1 1 calc R U . . .
H45 H 1.134399 0.875602 1.217067 0.046 Uiso 1 1 calc R U . . .
H46 H 1.040685 0.942504 1.186724 0.046 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 1.2212(15) . ?
C1 C2 1.4602(16) . ?
C1 C15 1.5487(16) . ?
C2 C3 1.3768(17) . ?
C2 S1 1.7308(12) . ?
C3 C4 1.4093(17) . ?
C3 H1 0.9500 . ?
C4 C5 1.3832(17) . ?
C4 H2 0.9500 . ?
C5 S1 1.7179(12) . ?
C5 Si1 1.8840(12) . ?
Si1 C8 1.8888(13) . ?
Si1 C6 1.8899(13) . ?
Si1 C7 1.8914(14) . ?
C6 C9 1.534(2) . ?
C6 C10 1.534(2) . ?
C6 H3 1.0000 . ?
C7 C11 1.530(2) . ?
C7 C12 1.540(2) . ?
C7 H4 1.0000 . ?
C8 C14 1.5312(19) . ?
C8 C13 1.5395(18) . ?
C8 H5 1.0000 . ?
C9 H6 0.9800 . ?
C9 H7 0.9800 . ?
C9 H8 0.9800 . ?
C10 H9 0.9800 . ?
C10 H10 0.9800 . ?
C10 H11 0.9800 . ?
C11 H12 0.9800 . ?
C11 H13 0.9800 . ?
C11 H14 0.9800 . ?
C12 H15 0.9800 . ?
C12 H16 0.9800 . ?
C12 H17 0.9800 . ?
C13 H18 0.9800 . ?
C13 H19 0.9800 . ?
C13 H20 0.9800 . ?
C14 H21 0.9800 . ?
C14 H22 0.9800 . ?
C14 H23 0.9800 . ?
O2 C15 1.2199(15) . ?
C15 C16 1.4610(16) . ?
C16 C17 1.3806(17) . ?
C16 S2 1.7280(12) . ?
C17 C18 1.4129(17) . ?
C17 H24 0.9500 . ?
C18 C19 1.3832(17) . ?
C18 H25 0.9500 . ?
C19 S2 1.7189(12) . ?
C19 Si2 1.8882(12) . ?
Si2 C26 1.8873(13) . ?
Si2 C21 1.8932(14) . ?
Si2 C22 1.8941(13) . ?
C20 C21 1.534(2) . ?
C20 H26 0.9800 . ?
C20 H27 0.9800 . ?
C20 H28 0.9800 . ?
C21 C25 1.5354(19) . ?
C21 H29 1.0000 . ?
C22 C24 1.532(2) . ?
C22 C23 1.5382(19) . ?
C22 H30 1.0000 . ?
C23 H31 0.9800 . ?
C23 H32 0.9800 . ?
C23 H33 0.9800 . ?
C24 H34 0.9800 . ?
C24 H35 0.9800 . ?
C24 H36 0.9800 . ?
C25 H37 0.9800 . ?
C25 H38 0.9800 . ?
C25 H39 0.9800 . ?
C26 C28 1.5338(18) . ?
C26 C27 1.5338(19) . ?
C26 H40 1.0000 . ?
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 122.32(11) . . ?
O1 C1 C15 119.60(10) . . ?
C2 C1 C15 118.08(10) . . ?
C3 C2 C1 131.22(11) . . ?
C3 C2 S1 110.76(9) . . ?
C1 C2 S1 117.93(9) . . ?
C2 C3 C4 112.30(11) . . ?
C2 C3 H1 123.9 . . ?
C4 C3 H1 123.9 . . ?
C5 C4 C3 114.23(11) . . ?
C5 C4 H2 122.9 . . ?
C3 C4 H2 122.9 . . ?
C4 C5 S1 109.81(9) . . ?
C4 C5 Si1 126.51(9) . . ?
S1 C5 Si1 123.57(7) . . ?
C5 S1 C2 92.90(6) . . ?
C5 Si1 C8 108.51(5) . . ?
C5 Si1 C6 104.99(6) . . ?
C8 Si1 C6 117.16(6) . . ?
C5 Si1 C7 107.19(6) . . ?
C8 Si1 C7 108.75(6) . . ?
C6 Si1 C7 109.77(6) . . ?
C9 C6 C10 110.29(13) . . ?
C9 C6 Si1 112.40(10) . . ?
C10 C6 Si1 114.41(10) . . ?
C9 C6 H3 106.4 . . ?
C10 C6 H3 106.4 . . ?
Si1 C6 H3 106.4 . . ?
C11 C7 C12 110.65(13) . . ?
C11 C7 Si1 113.39(10) . . ?
C12 C7 Si1 111.17(9) . . ?
C11 C7 H4 107.1 . . ?
C12 C7 H4 107.1 . . ?
Si1 C7 H4 107.1 . . ?
C14 C8 C13 110.03(12) . . ?
C14 C8 Si1 115.07(9) . . ?
C13 C8 Si1 112.96(9) . . ?
C14 C8 H5 106.0 . . ?
C13 C8 H5 106.0 . . ?
Si1 C8 H5 106.0 . . ?
C6 C9 H6 109.5 . . ?
C6 C9 H7 109.5 . . ?
H6 C9 H7 109.5 . . ?
C6 C9 H8 109.5 . . ?
H6 C9 H8 109.5 . . ?
H7 C9 H8 109.5 . . ?
C6 C10 H9 109.5 . . ?
C6 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
C6 C10 H11 109.5 . . ?
H9 C10 H11 109.5 . . ?
H10 C10 H11 109.5 . . ?
C7 C11 H12 109.5 . . ?
C7 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
C7 C11 H14 109.5 . . ?
H12 C11 H14 109.5 . . ?
H13 C11 H14 109.5 . . ?
C7 C12 H15 109.5 . . ?
C7 C12 H16 109.5 . . ?
H15 C12 H16 109.5 . . ?
C7 C12 H17 109.5 . . ?
H15 C12 H17 109.5 . . ?
H16 C12 H17 109.5 . . ?
C8 C13 H18 109.5 . . ?
C8 C13 H19 109.5 . . ?
H18 C13 H19 109.5 . . ?
C8 C13 H20 109.5 . . ?
H18 C13 H20 109.5 . . ?
H19 C13 H20 109.5 . . ?
C8 C14 H21 109.5 . . ?
C8 C14 H22 109.5 . . ?
H21 C14 H22 109.5 . . ?
C8 C14 H23 109.5 . . ?
H21 C14 H23 109.5 . . ?
H22 C14 H23 109.5 . . ?
O2 C15 C16 122.05(11) . . ?
O2 C15 C1 119.96(11) . . ?
C16 C15 C1 117.92(10) . . ?
C17 C16 C15 132.04(11) . . ?
C17 C16 S2 110.59(9) . . ?
C15 C16 S2 117.36(9) . . ?
C16 C17 C18 112.42(11) . . ?
C16 C17 H24 123.8 . . ?
C18 C17 H24 123.8 . . ?
C19 C18 C17 114.01(11) . . ?
C19 C18 H25 123.0 . . ?
C17 C18 H25 123.0 . . ?
C18 C19 S2 109.87(9) . . ?
C18 C19 Si2 128.43(9) . . ?
S2 C19 Si2 121.38(7) . . ?
C19 S2 C16 93.09(6) . . ?
C26 Si2 C19 106.79(6) . . ?
C26 Si2 C21 109.36(6) . . ?
C19 Si2 C21 107.04(6) . . ?
C26 Si2 C22 116.56(6) . . ?
C19 Si2 C22 107.70(6) . . ?
C21 Si2 C22 108.97(6) . . ?
C21 C20 H26 109.5 . . ?
C21 C20 H27 109.5 . . ?
H26 C20 H27 109.5 . . ?
C21 C20 H28 109.5 . . ?
H26 C20 H28 109.5 . . ?
H27 C20 H28 109.5 . . ?
C20 C21 C25 110.79(12) . . ?
C20 C21 Si2 112.13(9) . . ?
C25 C21 Si2 113.36(10) . . ?
C20 C21 H29 106.7 . . ?
C25 C21 H29 106.7 . . ?
Si2 C21 H29 106.7 . . ?
C24 C22 C23 110.51(13) . . ?
C24 C22 Si2 115.52(10) . . ?
C23 C22 Si2 112.35(10) . . ?
C24 C22 H30 105.9 . . ?
C23 C22 H30 105.9 . . ?
Si2 C22 H30 105.9 . . ?
C22 C23 H31 109.5 . . ?
C22 C23 H32 109.5 . . ?
H31 C23 H32 109.5 . . ?
C22 C23 H33 109.5 . . ?
H31 C23 H33 109.5 . . ?
H32 C23 H33 109.5 . . ?
C22 C24 H34 109.5 . . ?
C22 C24 H35 109.5 . . ?
H34 C24 H35 109.5 . . ?
C22 C24 H36 109.5 . . ?
H34 C24 H36 109.5 . . ?
H35 C24 H36 109.5 . . ?
C21 C25 H37 109.5 . . ?
C21 C25 H38 109.5 . . ?
H37 C25 H38 109.5 . . ?
C21 C25 H39 109.5 . . ?
H37 C25 H39 109.5 . . ?
H38 C25 H39 109.5 . . ?
C28 C26 C27 109.95(11) . . ?
C28 C26 Si2 113.34(9) . . ?
C27 C26 Si2 113.52(9) . . ?
C28 C26 H40 106.5 . . ?
C27 C26 H40 106.5 . . ?
Si2 C26 H40 106.5 . . ?
C26 C27 H41 109.5 . . ?
C26 C27 H42 109.5 . . ?
H41 C27 H42 109.5 . . ?
C26 C27 H43 109.5 . . ?
H41 C27 H43 109.5 . . ?
H42 C27 H43 109.5 . . ?
C26 C28 H44 109.5 . . ?
C26 C28 H45 109.5 . . ?
H44 C28 H45 109.5 . . ?
C26 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 174.84(13) . . . . ?
C15 C1 C2 C3 -4.59(19) . . . . ?
O1 C1 C2 S1 -8.90(16) . . . . ?
C15 C1 C2 S1 171.67(8) . . . . ?
C1 C2 C3 C4 176.21(12) . . . . ?
S1 C2 C3 C4 -0.26(14) . . . . ?
C2 C3 C4 C5 -0.37(16) . . . . ?
C3 C4 C5 S1 0.82(14) . . . . ?
C3 C4 C5 Si1 -175.42(9) . . . . ?
C4 C5 S1 C2 -0.81(10) . . . . ?
Si1 C5 S1 C2 175.56(8) . . . . ?
C3 C2 S1 C5 0.62(10) . . . . ?
C1 C2 S1 C5 -176.38(10) . . . . ?
C4 C5 Si1 C8 -162.39(11) . . . . ?
S1 C5 Si1 C8 21.86(10) . . . . ?
C4 C5 Si1 C6 -36.37(13) . . . . ?
S1 C5 Si1 C6 147.88(8) . . . . ?
C4 C5 Si1 C7 80.33(12) . . . . ?
S1 C5 Si1 C7 -95.42(8) . . . . ?
C5 Si1 C6 C9 169.76(12) . . . . ?
C8 Si1 C6 C9 -69.79(14) . . . . ?
C7 Si1 C6 C9 54.84(14) . . . . ?
C5 Si1 C6 C10 -63.45(11) . . . . ?
C8 Si1 C6 C10 57.00(12) . . . . ?
C7 Si1 C6 C10 -178.36(10) . . . . ?
C5 Si1 C7 C11 -59.99(12) . . . . ?
C8 Si1 C7 C11 -177.11(10) . . . . ?
C6 Si1 C7 C11 53.52(12) . . . . ?
C5 Si1 C7 C12 65.43(11) . . . . ?
C8 Si1 C7 C12 -51.69(11) . . . . ?
C6 Si1 C7 C12 178.94(10) . . . . ?
C5 Si1 C8 C14 64.27(11) . . . . ?
C6 Si1 C8 C14 -54.31(12) . . . . ?
C7 Si1 C8 C14 -179.45(10) . . . . ?
C5 Si1 C8 C13 -168.23(10) . . . . ?
C6 Si1 C8 C13 73.19(12) . . . . ?
C7 Si1 C8 C13 -51.95(12) . . . . ?
O1 C1 C15 O2 -152.89(12) . . . . ?
C2 C1 C15 O2 26.56(17) . . . . ?
O1 C1 C15 C16 24.12(16) . . . . ?
C2 C1 C15 C16 -156.44(11) . . . . ?
O2 C15 C16 C17 -175.19(13) . . . . ?
C1 C15 C16 C17 7.88(19) . . . . ?
O2 C15 C16 S2 5.85(17) . . . . ?
C1 C15 C16 S2 -171.09(8) . . . . ?
C15 C16 C17 C18 -178.27(12) . . . . ?
S2 C16 C17 C18 0.75(14) . . . . ?
C16 C17 C18 C19 0.06(16) . . . . ?
C17 C18 C19 S2 -0.84(14) . . . . ?
C17 C18 C19 Si2 172.66(9) . . . . ?
C18 C19 S2 C16 1.07(10) . . . . ?
Si2 C19 S2 C16 -172.97(8) . . . . ?
C17 C16 S2 C19 -1.05(10) . . . . ?
C15 C16 S2 C19 178.13(10) . . . . ?
C18 C19 Si2 C26 23.86(13) . . . . ?
S2 C19 Si2 C26 -163.31(7) . . . . ?
C18 C19 Si2 C21 -93.18(13) . . . . ?
S2 C19 Si2 C21 79.65(9) . . . . ?
C18 C19 Si2 C22 149.77(12) . . . . ?
S2 C19 Si2 C22 -37.39(10) . . . . ?
C26 Si2 C21 C20 -56.75(11) . . . . ?
C19 Si2 C21 C20 58.58(11) . . . . ?
C22 Si2 C21 C20 174.79(10) . . . . ?
C26 Si2 C21 C25 176.89(10) . . . . ?
C19 Si2 C21 C25 -67.78(11) . . . . ?
C22 Si2 C21 C25 48.43(12) . . . . ?
C26 Si2 C22 C24 64.32(13) . . . . ?
C19 Si2 C22 C24 -55.58(13) . . . . ?
C21 Si2 C22 C24 -171.37(11) . . . . ?
C26 Si2 C22 C23 -63.72(13) . . . . ?
C19 Si2 C22 C23 176.39(11) . . . . ?
C21 Si2 C22 C23 60.60(13) . . . . ?
C19 Si2 C26 C28 -163.48(9) . . . . ?
C21 Si2 C26 C28 -47.99(11) . . . . ?
C22 Si2 C26 C28 76.13(11) . . . . ?
C19 Si2 C26 C27 70.13(11) . . . . ?
C21 Si2 C26 C27 -174.37(10) . . . . ?
C22 Si2 C26 C27 -50.25(12) . . . . ?

_refine_diff_density_max         0.435
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.067

