# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_OO_123K
_database_code_depnum_ccdc_archive 'CCDC 2189550'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2022-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 Br2 O4 Si2'
_chemical_formula_sum            'C28 H44 Br2 O4 Si2'
_chemical_formula_weight         660.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H44Br2O4Si2
_chemical_oxdiff_usercomment     mk404-3-150d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.3021(5)
_cell_length_b                   14.6862(4)
_cell_length_c                   29.0678(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.666(3)
_cell_angle_gamma                90
_cell_volume                     6457.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14647
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.7650
_cell_measurement_theta_min      1.5470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.614
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.786
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46715
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.567
_diffrn_reflns_theta_min         1.557
_diffrn_ambient_temperature      123
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.786
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  15.00   0.50    8.00    --   -7.00 -62.00-119.00  178
  2  ω    -30.00  67.00   0.50    8.00    --   -7.00  62.00  18.00  194
  3  ω     -2.00  51.00   0.50    8.00    --   12.47 -99.00 120.00  106
  4  ω      1.00  28.00   0.50    8.00    --   12.47 -99.00 150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0280753000
_diffrn_orient_matrix_UB_12      -0.0224475000
_diffrn_orient_matrix_UB_13      -0.0180955000
_diffrn_orient_matrix_UB_21      -0.0360932000
_diffrn_orient_matrix_UB_22      0.0269605000
_diffrn_orient_matrix_UB_23      0.0046883000
_diffrn_orient_matrix_UB_31      0.0103254000
_diffrn_orient_matrix_UB_32      0.0331985000
_diffrn_orient_matrix_UB_33      -0.0161094000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-R
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10699
_reflns_number_total             15571
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         15571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+55.5646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C20(H20), C21(H21), C22(H22), C39(H39),
 C40(H40), C41(H41), C48(H48), C49(H49), C50(H50)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C32(H32), C37(H37)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.17393(5) 0.32831(5) 0.23662(2) 0.03354(18) Uani 1 1 d . . . . .
Br2 Br -0.11334(5) 0.51641(4) 0.20147(2) 0.03113(17) Uani 1 1 d . . . . .
Br3 Br 0.68400(5) 0.37204(5) 0.25036(3) 0.03637(19) Uani 1 1 d . . . . .
Br4 Br 0.39536(5) 0.52268(4) 0.20147(2) 0.03087(17) Uani 1 1 d . . . . .
Si1 Si 0.30142(11) 0.13713(11) 0.41218(6) 0.0192(3) Uani 1 1 d . . . . .
Si2 Si 0.15365(12) 0.60569(12) 0.36285(7) 0.0266(4) Uani 1 1 d . . . . .
Si3 Si 0.80144(11) 0.13919(11) 0.41249(6) 0.0191(3) Uani 1 1 d . . . . .
Si4 Si 0.63868(12) 0.60543(11) 0.37318(6) 0.0241(4) Uani 1 1 d . . . . .
O1 O -0.0211(3) 0.2584(4) 0.34464(18) 0.0379(12) Uani 1 1 d . . . . .
O2 O 0.1521(3) 0.2160(3) 0.36108(14) 0.0183(8) Uani 1 1 d . . . . .
O3 O -0.0689(3) 0.3044(3) 0.24462(17) 0.0336(11) Uani 1 1 d . . . . .
O4 O 0.0577(3) 0.4617(3) 0.31765(15) 0.0219(9) Uani 1 1 d . . . . .
O5 O 0.4752(3) 0.2408(3) 0.33765(17) 0.0332(11) Uani 1 1 d . . . . .
O6 O 0.6503(3) 0.2161(3) 0.36106(14) 0.0175(8) Uani 1 1 d . . . . .
O7 O 0.4337(3) 0.3099(3) 0.24285(16) 0.0338(11) Uani 1 1 d . . . . .
O8 O 0.5489(3) 0.4631(3) 0.32304(14) 0.0204(9) Uani 1 1 d . . . . .
C1 C 0.0262(4) 0.2823(4) 0.3169(2) 0.0238(13) Uani 1 1 d . . . . .
C2 C 0.1189(4) 0.2601(4) 0.3211(2) 0.0202(12) Uani 1 1 d . . . . .
C3 C 0.1841(4) 0.2723(4) 0.2950(2) 0.0207(12) Uani 1 1 d . . . . .
C4 C 0.2620(4) 0.2341(4) 0.3196(2) 0.0233(13) Uani 1 1 d . . . . .
H4 H 0.318436 0.232251 0.309798 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2409(4) 0.2004(4) 0.3601(2) 0.0194(12) Uani 1 1 d . . . . .
C6 C -0.0186(4) 0.3401(4) 0.2758(2) 0.0199(12) Uani 1 1 d . . . . .
C7 C -0.0015(4) 0.4371(4) 0.2799(2) 0.0206(13) Uani 1 1 d . . . . .
C8 C -0.0300(4) 0.5130(4) 0.2552(2) 0.0198(12) Uani 1 1 d . . . . .
C9 C 0.0151(4) 0.5876(4) 0.2782(2) 0.0265(14) Uani 1 1 d . . . . .
H9 H 0.009330 0.649542 0.268850 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0683(4) 0.5550(4) 0.3160(2) 0.0229(13) Uani 1 1 d . . . . .
C11 C 0.2228(4) 0.1233(4) 0.4560(2) 0.0251(13) Uani 1 1 d . . . . .
H11 H 0.257311 0.093706 0.483986 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3300(4) 0.0221(4) 0.3898(2) 0.0258(14) Uani 1 1 d . . . . .
H12 H 0.272939 -0.008334 0.377236 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4033(4) 0.2033(4) 0.4380(2) 0.0242(13) Uani 1 1 d . . . . .
H13 H 0.452025 0.184265 0.420705 0.029 Uiso 1 1 calc R U . . .
C14 C 0.1883(4) 0.2145(5) 0.4727(2) 0.0326(16) Uani 1 1 d . . . . .
H14A H 0.238392 0.255063 0.482817 0.049 Uiso 1 1 calc R U . . .
H14B H 0.155940 0.203246 0.498736 0.049 Uiso 1 1 calc R U . . .
H14C H 0.148823 0.243039 0.447053 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1448(4) 0.0599(5) 0.4393(3) 0.0318(16) Uani 1 1 d . . . . .
H15A H 0.109526 0.085631 0.411374 0.048 Uiso 1 1 calc R U . . .
H15B H 0.107829 0.053684 0.463868 0.048 Uiso 1 1 calc R U . . .
H15C H 0.167149 -0.000078 0.431964 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3776(5) -0.0399(4) 0.4280(3) 0.0343(17) Uani 1 1 d . . . . .
H16A H 0.436600 -0.015512 0.439112 0.051 Uiso 1 1 calc R U . . .
H16B H 0.382974 -0.101273 0.415500 0.051 Uiso 1 1 calc R U . . .
H16C H 0.343505 -0.042665 0.453991 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3845(5) 0.0277(5) 0.3495(3) 0.0359(17) Uani 1 1 d . . . . .
H17A H 0.350255 0.059638 0.323174 0.054 Uiso 1 1 calc R U . . .
H17B H 0.398423 -0.033930 0.339952 0.054 Uiso 1 1 calc R U . . .
H17C H 0.439472 0.060960 0.359830 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4330(5) 0.1785(5) 0.4892(2) 0.0347(16) Uani 1 1 d . . . . .
H18A H 0.385784 0.193214 0.507297 0.052 Uiso 1 1 calc R U . . .
H18B H 0.486279 0.213106 0.501310 0.052 Uiso 1 1 calc R U . . .
H18C H 0.445982 0.113143 0.491750 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3938(5) 0.3075(5) 0.4322(3) 0.0377(17) Uani 1 1 d . . . . .
H19A H 0.377518 0.322308 0.399160 0.057 Uiso 1 1 calc R U . . .
H19B H 0.450060 0.336873 0.444306 0.057 Uiso 1 1 calc R U . . .
H19C H 0.347659 0.329419 0.449486 0.057 Uiso 1 1 calc R U . . .
C20 C 0.1550(6) 0.5330(8) 0.4157(3) 0.069(3) Uani 1 1 d . . . . .
H20 H 0.172186 0.472682 0.403821 0.083 Uiso 1 1 calc R U . . .
C21 C 0.2632(4) 0.5961(5) 0.3411(3) 0.0322(16) Uani 1 1 d . . . . .
H21 H 0.308169 0.628264 0.363902 0.039 Uiso 1 1 calc R U . . .
C22 C 0.1216(5) 0.7305(5) 0.3651(3) 0.046(2) Uani 1 1 d . . . . .
H22 H 0.117145 0.752033 0.332232 0.055 Uiso 1 1 calc R U . . .
C23 C 0.0783(9) 0.5103(13) 0.4327(4) 0.138(8) Uani 1 1 d . . . . .
H23A H 0.060433 0.561143 0.451071 0.207 Uiso 1 1 calc R U . . .
H23B H 0.088610 0.456126 0.452412 0.207 Uiso 1 1 calc R U . . .
H23C H 0.031333 0.497731 0.406629 0.207 Uiso 1 1 calc R U . . .
C24 C 0.2340(7) 0.5525(8) 0.4530(3) 0.074(3) Uani 1 1 d . . . . .
H24A H 0.288713 0.547293 0.439522 0.111 Uiso 1 1 calc R U . . .
H24B H 0.235017 0.508586 0.478480 0.111 Uiso 1 1 calc R U . . .
H24C H 0.229037 0.614341 0.465104 0.111 Uiso 1 1 calc R U . . .
C25 C 0.2943(6) 0.4973(5) 0.3379(3) 0.053(2) Uani 1 1 d . . . . .
H25A H 0.295462 0.467382 0.368107 0.079 Uiso 1 1 calc R U . . .
H25B H 0.353713 0.496558 0.329198 0.079 Uiso 1 1 calc R U . . .
H25C H 0.253439 0.464695 0.314267 0.079 Uiso 1 1 calc R U . . .
C26 C 0.2616(6) 0.6424(6) 0.2944(3) 0.059(3) Uani 1 1 d . . . . .
H26A H 0.227240 0.605432 0.270012 0.088 Uiso 1 1 calc R U . . .
H26B H 0.322137 0.649160 0.287737 0.088 Uiso 1 1 calc R U . . .
H26C H 0.234223 0.702618 0.295200 0.088 Uiso 1 1 calc R U . . .
C27 C 0.1934(6) 0.7880(6) 0.3917(4) 0.060(3) Uani 1 1 d . . . . .
H27A H 0.205906 0.766535 0.423986 0.089 Uiso 1 1 calc R U . . .
H27B H 0.174125 0.851625 0.391310 0.089 Uiso 1 1 calc R U . . .
H27C H 0.247061 0.783181 0.377234 0.089 Uiso 1 1 calc R U . . .
C28 C 0.0310(6) 0.7473(7) 0.3780(4) 0.064(3) Uani 1 1 d . . . . .
H28A H -0.012454 0.709184 0.358626 0.096 Uiso 1 1 calc R U . . .
H28B H 0.015331 0.811618 0.372812 0.096 Uiso 1 1 calc R U . . .
H28C H 0.031395 0.732192 0.410840 0.096 Uiso 1 1 calc R U . . .
C29 C 0.5243(4) 0.2805(4) 0.3153(2) 0.0218(13) Uani 1 1 d . . . . .
C30 C 0.6178(4) 0.2684(4) 0.3236(2) 0.0184(12) Uani 1 1 d . . . . .
C31 C 0.6882(4) 0.2968(4) 0.3031(2) 0.0231(13) Uani 1 1 d . . . . .
C32 C 0.7662(4) 0.2604(4) 0.3280(2) 0.0281(15) Uani 1 1 d . . . . .
H32 H 0.824697 0.268550 0.321494 0.034 Uiso 1 1 calc R U . . .
C33 C 0.7404(4) 0.2104(4) 0.3637(2) 0.0210(13) Uani 1 1 d . . . . .
C34 C 0.4799(4) 0.3437(4) 0.2758(2) 0.0203(13) Uani 1 1 d . . . . .
C35 C 0.4952(4) 0.4395(4) 0.2832(2) 0.0204(12) Uani 1 1 d . . . . .
C36 C 0.4706(4) 0.5166(4) 0.2580(2) 0.0204(12) Uani 1 1 d . . . . .
C37 C 0.5132(4) 0.5904(4) 0.2829(2) 0.0247(14) Uani 1 1 d . . . . .
H37 H 0.509688 0.652429 0.273600 0.030 Uiso 1 1 calc R U . . .
C38 C 0.5603(4) 0.5567(4) 0.3228(2) 0.0220(13) Uani 1 1 d . . . . .
C39 C 0.7218(4) 0.1163(4) 0.4547(2) 0.0228(13) Uani 1 1 d . . . . .
H39 H 0.756155 0.084585 0.482060 0.027 Uiso 1 1 calc R U . . .
C40 C 0.8315(4) 0.0287(4) 0.3853(2) 0.0261(14) Uani 1 1 d . . . . .
H40 H 0.774759 -0.000841 0.371340 0.031 Uiso 1 1 calc R U . . .
C41 C 0.9035(4) 0.2026(4) 0.4409(2) 0.0241(13) Uani 1 1 d . . . . .
H41 H 0.951915 0.187630 0.422594 0.029 Uiso 1 1 calc R U . . .
C42 C 0.6857(4) 0.2048(5) 0.4733(2) 0.0301(15) Uani 1 1 d . . . . .
H42A H 0.735103 0.245025 0.485176 0.045 Uiso 1 1 calc R U . . .
H42B H 0.652097 0.190198 0.498535 0.045 Uiso 1 1 calc R U . . .
H42C H 0.646946 0.235515 0.448130 0.045 Uiso 1 1 calc R U . . .
C43 C 0.6452(4) 0.0536(5) 0.4361(2) 0.0306(15) Uani 1 1 d . . . . .
H43A H 0.611300 0.080624 0.408128 0.046 Uiso 1 1 calc R U . . .
H43B H 0.606766 0.045649 0.459857 0.046 Uiso 1 1 calc R U . . .
H43C H 0.668433 -0.005700 0.428306 0.046 Uiso 1 1 calc R U . . .
C44 C 0.8789(5) -0.0383(4) 0.4211(3) 0.0342(17) Uani 1 1 d . . . . .
H44A H 0.937395 -0.014169 0.433620 0.051 Uiso 1 1 calc R U . . .
H44B H 0.885618 -0.097072 0.406049 0.051 Uiso 1 1 calc R U . . .
H44C H 0.844096 -0.046376 0.446437 0.051 Uiso 1 1 calc R U . . .
C45 C 0.8860(5) 0.0419(5) 0.3459(3) 0.0350(17) Uani 1 1 d . . . . .
H45A H 0.853545 0.081159 0.321884 0.053 Uiso 1 1 calc R U . . .
H45B H 0.896659 -0.017394 0.332255 0.053 Uiso 1 1 calc R U . . .
H45C H 0.942607 0.070324 0.358151 0.053 Uiso 1 1 calc R U . . .
C46 C 0.9336(5) 0.1687(5) 0.4907(2) 0.0356(16) Uani 1 1 d . . . . .
H46A H 0.887306 0.180879 0.509766 0.053 Uiso 1 1 calc R U . . .
H46B H 0.987958 0.200411 0.503969 0.053 Uiso 1 1 calc R U . . .
H46C H 0.944922 0.103015 0.490162 0.053 Uiso 1 1 calc R U . . .
C47 C 0.8941(5) 0.3070(5) 0.4403(3) 0.0395(18) Uani 1 1 d . . . . .
H47A H 0.876514 0.327801 0.408177 0.059 Uiso 1 1 calc R U . . .
H47B H 0.950903 0.334662 0.453069 0.059 Uiso 1 1 calc R U . . .
H47C H 0.849109 0.324970 0.459160 0.059 Uiso 1 1 calc R U . . .
C48 C 0.6014(5) 0.5642(5) 0.4284(2) 0.0358(17) Uani 1 1 d . . . . .
H48 H 0.637476 0.597105 0.454827 0.043 Uiso 1 1 calc R U . . .
C49 C 0.7491(5) 0.5545(5) 0.3679(3) 0.0417(19) Uani 1 1 d . . . . .
H49 H 0.738932 0.487463 0.364100 0.050 Uiso 1 1 calc R U . . .
C50 C 0.6337(5) 0.7312(4) 0.3625(2) 0.0325(16) Uani 1 1 d . . . . .
H50 H 0.641484 0.739552 0.329189 0.039 Uiso 1 1 calc R U . . .
C51 C 0.5031(6) 0.5837(7) 0.4313(3) 0.055(2) Uani 1 1 d . . . . .
H51A H 0.491958 0.649283 0.428236 0.083 Uiso 1 1 calc R U . . .
H51B H 0.489301 0.562711 0.461432 0.083 Uiso 1 1 calc R U . . .
H51C H 0.465670 0.551398 0.406199 0.083 Uiso 1 1 calc R U . . .
C52 C 0.6182(6) 0.4614(5) 0.4363(3) 0.047(2) Uani 1 1 d . . . . .
H52A H 0.579431 0.426766 0.412671 0.071 Uiso 1 1 calc R U . . .
H52B H 0.605781 0.444549 0.467319 0.071 Uiso 1 1 calc R U . . .
H52C H 0.680047 0.447551 0.434031 0.071 Uiso 1 1 calc R U . . .
C53 C 0.8198(6) 0.5659(6) 0.4117(4) 0.061(3) Uani 1 1 d . . . . .
H53A H 0.833169 0.630688 0.416776 0.092 Uiso 1 1 calc R U . . .
H53B H 0.873727 0.533337 0.407096 0.092 Uiso 1 1 calc R U . . .
H53C H 0.797140 0.540857 0.438810 0.092 Uiso 1 1 calc R U . . .
C54 C 0.7847(7) 0.5856(7) 0.3243(4) 0.065(3) Uani 1 1 d . . . . .
H54A H 0.738471 0.579148 0.297200 0.097 Uiso 1 1 calc R U . . .
H54B H 0.835750 0.548074 0.319803 0.097 Uiso 1 1 calc R U . . .
H54C H 0.802832 0.649522 0.327701 0.097 Uiso 1 1 calc R U . . .
C55 C 0.7101(6) 0.7842(5) 0.3914(3) 0.049(2) Uani 1 1 d . . . . .
H55A H 0.708812 0.774049 0.424623 0.074 Uiso 1 1 calc R U . . .
H55B H 0.703354 0.849412 0.384526 0.074 Uiso 1 1 calc R U . . .
H55C H 0.766654 0.762939 0.383456 0.074 Uiso 1 1 calc R U . . .
C56 C 0.5456(6) 0.7771(5) 0.3675(3) 0.047(2) Uani 1 1 d . . . . .
H56A H 0.496981 0.743293 0.349384 0.070 Uiso 1 1 calc R U . . .
H56B H 0.545794 0.839805 0.356091 0.070 Uiso 1 1 calc R U . . .
H56C H 0.537866 0.777372 0.400396 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C3 1.871(6) . ?
Br2 C8 1.863(6) . ?
Br3 C31 1.883(6) . ?
Br4 C36 1.862(6) . ?
Si1 C5 1.894(6) . ?
Si1 C11 1.889(6) . ?
Si1 C12 1.885(7) . ?
Si1 C13 1.894(6) . ?
Si2 C10 1.891(6) . ?
Si2 C20 1.869(9) . ?
Si2 C21 1.885(7) . ?
Si2 C22 1.901(8) . ?
Si3 C33 1.892(6) . ?
Si3 C39 1.886(6) . ?
Si3 C40 1.892(6) . ?
Si3 C41 1.897(6) . ?
Si4 C38 1.889(6) . ?
Si4 C48 1.882(7) . ?
Si4 C49 1.876(8) . ?
Si4 C50 1.873(7) . ?
O1 C1 1.215(8) . ?
O2 C2 1.360(7) . ?
O2 C5 1.383(7) . ?
O3 C6 1.216(7) . ?
O4 C7 1.363(7) . ?
O4 C10 1.381(7) . ?
O5 C29 1.213(7) . ?
O6 C30 1.364(7) . ?
O6 C33 1.372(7) . ?
O7 C34 1.209(7) . ?
O8 C35 1.361(7) . ?
O8 C38 1.386(7) . ?
C1 C2 1.443(8) . ?
C1 C6 1.538(8) . ?
C2 C3 1.354(8) . ?
C3 C4 1.411(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(9) . ?
C6 C7 1.451(8) . ?
C7 C8 1.360(8) . ?
C8 C9 1.409(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.353(9) . ?
C11 H11 1.0000 . ?
C11 C14 1.545(9) . ?
C11 C15 1.534(9) . ?
C12 H12 1.0000 . ?
C12 C16 1.535(9) . ?
C12 C17 1.537(9) . ?
C13 H13 1.0000 . ?
C13 C18 1.533(9) . ?
C13 C19 1.544(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C23 1.381(14) . ?
C20 C24 1.524(12) . ?
C21 H21 1.0000 . ?
C21 C25 1.534(10) . ?
C21 C26 1.515(11) . ?
C22 H22 1.0000 . ?
C22 C27 1.505(11) . ?
C22 C28 1.509(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.426(8) . ?
C29 C34 1.551(8) . ?
C30 C31 1.373(8) . ?
C31 C32 1.404(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(9) . ?
C34 C35 1.437(8) . ?
C35 C36 1.369(8) . ?
C36 C37 1.406(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.363(9) . ?
C39 H39 1.0000 . ?
C39 C42 1.543(9) . ?
C39 C43 1.523(8) . ?
C40 H40 1.0000 . ?
C40 C44 1.533(9) . ?
C40 C45 1.527(9) . ?
C41 H41 1.0000 . ?
C41 C46 1.535(9) . ?
C41 C47 1.539(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C51 1.547(11) . ?
C48 C52 1.544(11) . ?
C49 H49 1.0000 . ?
C49 C53 1.551(12) . ?
C49 C54 1.523(12) . ?
C50 H50 1.0000 . ?
C50 C55 1.545(10) . ?
C50 C56 1.533(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
C5 Si1 C13 109.8(3) . . ?
C11 Si1 C5 107.9(3) . . ?
C11 Si1 C13 110.9(3) . . ?
C12 Si1 C5 105.9(3) . . ?
C12 Si1 C11 109.9(3) . . ?
C12 Si1 C13 112.1(3) . . ?
C10 Si2 C22 104.5(3) . . ?
C20 Si2 C10 106.7(3) . . ?
C20 Si2 C21 109.5(4) . . ?
C20 Si2 C22 119.5(5) . . ?
C21 Si2 C10 106.4(3) . . ?
C21 Si2 C22 109.4(3) . . ?
C33 Si3 C40 106.5(3) . . ?
C33 Si3 C41 109.6(3) . . ?
C39 Si3 C33 107.0(3) . . ?
C39 Si3 C40 109.9(3) . . ?
C39 Si3 C41 112.0(3) . . ?
C40 Si3 C41 111.5(3) . . ?
C48 Si4 C38 107.5(3) . . ?
C49 Si4 C38 105.1(3) . . ?
C49 Si4 C48 109.6(4) . . ?
C50 Si4 C38 103.9(3) . . ?
C50 Si4 C48 116.7(3) . . ?
C50 Si4 C49 113.2(3) . . ?
C2 O2 C5 107.7(5) . . ?
C7 O4 C10 107.6(5) . . ?
C30 O6 C33 108.8(4) . . ?
C35 O8 C38 107.9(5) . . ?
O1 C1 C2 123.7(6) . . ?
O1 C1 C6 115.7(5) . . ?
C2 C1 C6 120.6(5) . . ?
O2 C2 C1 114.6(5) . . ?
C3 C2 O2 109.3(5) . . ?
C3 C2 C1 136.1(6) . . ?
C2 C3 Br1 126.8(5) . . ?
C2 C3 C4 107.5(5) . . ?
C4 C3 Br1 125.7(5) . . ?
C3 C4 H4 126.5 . . ?
C5 C4 C3 107.0(5) . . ?
C5 C4 H4 126.5 . . ?
O2 C5 Si1 115.4(4) . . ?
C4 C5 Si1 136.0(5) . . ?
C4 C5 O2 108.6(5) . . ?
O3 C6 C1 119.9(5) . . ?
O3 C6 C7 124.7(6) . . ?
C7 C6 C1 115.2(5) . . ?
O4 C7 C6 114.5(5) . . ?
C8 C7 O4 109.2(5) . . ?
C8 C7 C6 136.3(6) . . ?
C7 C8 Br2 126.0(5) . . ?
C7 C8 C9 107.0(5) . . ?
C9 C8 Br2 127.0(5) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 C8 107.6(5) . . ?
C10 C9 H9 126.2 . . ?
O4 C10 Si2 116.0(4) . . ?
C9 C10 Si2 135.3(5) . . ?
C9 C10 O4 108.6(5) . . ?
Si1 C11 H11 106.5 . . ?
C14 C11 Si1 113.6(4) . . ?
C14 C11 H11 106.5 . . ?
C15 C11 Si1 113.4(5) . . ?
C15 C11 H11 106.5 . . ?
C15 C11 C14 109.8(5) . . ?
Si1 C12 H12 106.9 . . ?
C16 C12 Si1 113.0(5) . . ?
C16 C12 H12 106.9 . . ?
C16 C12 C17 109.4(6) . . ?
C17 C12 Si1 113.3(4) . . ?
C17 C12 H12 106.9 . . ?
Si1 C13 H13 106.7 . . ?
C18 C13 Si1 111.6(4) . . ?
C18 C13 H13 106.7 . . ?
C18 C13 C19 110.6(6) . . ?
C19 C13 Si1 114.0(5) . . ?
C19 C13 H13 106.7 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20 101.1 . . ?
C23 C20 Si2 121.7(9) . . ?
C23 C20 H20 101.1 . . ?
C23 C20 C24 114.6(9) . . ?
C24 C20 Si2 112.8(6) . . ?
C24 C20 H20 101.1 . . ?
Si2 C21 H21 107.4 . . ?
C25 C21 Si2 113.0(5) . . ?
C25 C21 H21 107.4 . . ?
C26 C21 Si2 111.8(5) . . ?
C26 C21 H21 107.4 . . ?
C26 C21 C25 109.5(7) . . ?
Si2 C22 H22 104.6 . . ?
C27 C22 Si2 112.7(6) . . ?
C27 C22 H22 104.6 . . ?
C27 C22 C28 114.1(7) . . ?
C28 C22 Si2 114.8(6) . . ?
C28 C22 H22 104.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C29 C30 122.4(6) . . ?
O5 C29 C34 116.5(5) . . ?
C30 C29 C34 121.1(5) . . ?
O6 C30 C29 116.1(5) . . ?
O6 C30 C31 107.6(5) . . ?
C31 C30 C29 136.3(6) . . ?
C30 C31 Br3 126.8(5) . . ?
C30 C31 C32 108.8(5) . . ?
C32 C31 Br3 124.4(5) . . ?
C31 C32 H32 127.0 . . ?
C33 C32 C31 105.9(6) . . ?
C33 C32 H32 127.0 . . ?
O6 C33 Si3 117.0(4) . . ?
O6 C33 C32 109.0(5) . . ?
C32 C33 Si3 134.1(5) . . ?
O7 C34 C29 118.7(5) . . ?
O7 C34 C35 125.6(6) . . ?
C35 C34 C29 115.7(5) . . ?
O8 C35 C34 116.0(5) . . ?
O8 C35 C36 109.1(5) . . ?
C36 C35 C34 134.9(6) . . ?
C35 C36 Br4 126.5(5) . . ?
C35 C36 C37 107.1(5) . . ?
C37 C36 Br4 126.5(5) . . ?
C36 C37 H37 126.2 . . ?
C38 C37 C36 107.6(5) . . ?
C38 C37 H37 126.2 . . ?
O8 C38 Si4 116.0(4) . . ?
C37 C38 Si4 135.6(5) . . ?
C37 C38 O8 108.3(5) . . ?
Si3 C39 H39 106.6 . . ?
C42 C39 Si3 112.2(4) . . ?
C42 C39 H39 106.6 . . ?
C43 C39 Si3 114.5(5) . . ?
C43 C39 H39 106.6 . . ?
C43 C39 C42 109.7(5) . . ?
Si3 C40 H40 106.9 . . ?
C44 C40 Si3 112.7(5) . . ?
C44 C40 H40 106.9 . . ?
C45 C40 Si3 113.5(5) . . ?
C45 C40 H40 106.9 . . ?
C45 C40 C44 109.6(6) . . ?
Si3 C41 H41 106.7 . . ?
C46 C41 Si3 111.2(4) . . ?
C46 C41 H41 106.7 . . ?
C46 C41 C47 110.4(6) . . ?
C47 C41 Si3 114.6(5) . . ?
C47 C41 H41 106.7 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si4 C48 H48 107.3 . . ?
C51 C48 Si4 114.2(5) . . ?
C51 C48 H48 107.3 . . ?
C52 C48 Si4 112.1(6) . . ?
C52 C48 H48 107.3 . . ?
C52 C48 C51 108.3(7) . . ?
Si4 C49 H49 105.9 . . ?
C53 C49 Si4 114.5(6) . . ?
C53 C49 H49 105.9 . . ?
C54 C49 Si4 112.9(6) . . ?
C54 C49 H49 105.9 . . ?
C54 C49 C53 111.0(7) . . ?
Si4 C50 H50 105.9 . . ?
C55 C50 Si4 113.5(5) . . ?
C55 C50 H50 105.9 . . ?
C56 C50 Si4 115.6(5) . . ?
C56 C50 H50 105.9 . . ?
C56 C50 C55 109.3(6) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C3 C4 C5 -179.8(5) . . . . ?
Br2 C8 C9 C10 179.1(5) . . . . ?
Br3 C31 C32 C33 179.7(5) . . . . ?
Br4 C36 C37 C38 178.6(5) . . . . ?
O1 C1 C2 O2 -5.2(9) . . . . ?
O1 C1 C2 C3 175.2(7) . . . . ?
O1 C1 C6 O3 -73.8(8) . . . . ?
O1 C1 C6 C7 101.6(7) . . . . ?
O2 C2 C3 Br1 179.5(4) . . . . ?
O2 C2 C3 C4 0.0(7) . . . . ?
O3 C6 C7 O4 -179.7(6) . . . . ?
O3 C6 C7 C8 0.7(12) . . . . ?
O4 C7 C8 Br2 -178.4(4) . . . . ?
O4 C7 C8 C9 1.5(7) . . . . ?
O5 C29 C30 O6 -6.0(9) . . . . ?
O5 C29 C30 C31 174.2(7) . . . . ?
O5 C29 C34 O7 -65.8(8) . . . . ?
O5 C29 C34 C35 111.7(7) . . . . ?
O6 C30 C31 Br3 -179.2(4) . . . . ?
O6 C30 C31 C32 0.8(7) . . . . ?
O7 C34 C35 O8 179.3(6) . . . . ?
O7 C34 C35 C36 -3.6(12) . . . . ?
O8 C35 C36 Br4 -178.4(4) . . . . ?
O8 C35 C36 C37 1.8(7) . . . . ?
C1 C2 C3 Br1 -0.9(11) . . . . ?
C1 C2 C3 C4 179.6(7) . . . . ?
C1 C6 C7 O4 5.1(8) . . . . ?
C1 C6 C7 C8 -174.5(7) . . . . ?
C2 O2 C5 Si1 -178.8(4) . . . . ?
C2 O2 C5 C4 -0.5(6) . . . . ?
C2 C1 C6 O3 106.8(7) . . . . ?
C2 C1 C6 C7 -77.8(7) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 Si1 178.3(5) . . . . ?
C3 C4 C5 O2 0.5(7) . . . . ?
C5 Si1 C11 C14 -59.2(5) . . . . ?
C5 Si1 C11 C15 67.1(5) . . . . ?
C5 Si1 C12 C16 -178.4(5) . . . . ?
C5 Si1 C12 C17 56.5(5) . . . . ?
C5 Si1 C13 C18 157.0(5) . . . . ?
C5 Si1 C13 C19 30.8(6) . . . . ?
C5 O2 C2 C1 -179.4(5) . . . . ?
C5 O2 C2 C3 0.3(6) . . . . ?
C6 C1 C2 O2 174.2(5) . . . . ?
C6 C1 C2 C3 -5.4(11) . . . . ?
C6 C7 C8 Br2 1.2(11) . . . . ?
C6 C7 C8 C9 -178.9(7) . . . . ?
C7 O4 C10 Si2 -176.0(4) . . . . ?
C7 O4 C10 C9 1.1(7) . . . . ?
C7 C8 C9 C10 -0.8(7) . . . . ?
C8 C9 C10 Si2 176.1(5) . . . . ?
C8 C9 C10 O4 -0.2(7) . . . . ?
C10 Si2 C20 C23 -50.2(13) . . . . ?
C10 Si2 C20 C24 167.5(8) . . . . ?
C10 Si2 C21 C25 -67.4(6) . . . . ?
C10 Si2 C21 C26 56.7(6) . . . . ?
C10 O4 C7 C6 178.7(5) . . . . ?
C10 O4 C7 C8 -1.6(7) . . . . ?
C11 Si1 C5 O2 -6.3(5) . . . . ?
C11 Si1 C5 C4 176.0(6) . . . . ?
C11 Si1 C12 C16 -62.0(5) . . . . ?
C11 Si1 C12 C17 172.8(5) . . . . ?
C11 Si1 C13 C18 37.8(5) . . . . ?
C11 Si1 C13 C19 -88.4(5) . . . . ?
C12 Si1 C5 O2 111.4(4) . . . . ?
C12 Si1 C5 C4 -66.3(7) . . . . ?
C12 Si1 C11 C14 -174.3(5) . . . . ?
C12 Si1 C11 C15 -48.0(5) . . . . ?
C12 Si1 C13 C18 -85.5(5) . . . . ?
C12 Si1 C13 C19 148.3(5) . . . . ?
C13 Si1 C5 O2 -127.3(4) . . . . ?
C13 Si1 C5 C4 55.0(7) . . . . ?
C13 Si1 C11 C14 61.1(5) . . . . ?
C13 Si1 C11 C15 -172.6(4) . . . . ?
C13 Si1 C12 C16 61.9(5) . . . . ?
C13 Si1 C12 C17 -63.2(6) . . . . ?
C20 Si2 C10 O4 -31.5(6) . . . . ?
C20 Si2 C10 C9 152.4(8) . . . . ?
C20 Si2 C21 C25 47.5(7) . . . . ?
C20 Si2 C21 C26 171.7(6) . . . . ?
C21 Si2 C10 O4 85.3(5) . . . . ?
C21 Si2 C10 C9 -90.8(7) . . . . ?
C21 Si2 C20 C23 -164.9(12) . . . . ?
C21 Si2 C20 C24 52.8(10) . . . . ?
C22 Si2 C10 O4 -159.1(5) . . . . ?
C22 Si2 C10 C9 24.8(8) . . . . ?
C22 Si2 C20 C23 67.9(13) . . . . ?
C22 Si2 C20 C24 -74.4(10) . . . . ?
C22 Si2 C21 C25 -179.7(6) . . . . ?
C22 Si2 C21 C26 -55.6(7) . . . . ?
C29 C30 C31 Br3 0.6(11) . . . . ?
C29 C30 C31 C32 -179.4(7) . . . . ?
C29 C34 C35 O8 1.9(8) . . . . ?
C29 C34 C35 C36 179.0(7) . . . . ?
C30 O6 C33 Si3 -178.9(4) . . . . ?
C30 O6 C33 C32 0.8(7) . . . . ?
C30 C29 C34 O7 112.4(7) . . . . ?
C30 C29 C34 C35 -70.0(7) . . . . ?
C30 C31 C32 C33 -0.3(7) . . . . ?
C31 C32 C33 Si3 179.3(5) . . . . ?
C31 C32 C33 O6 -0.3(7) . . . . ?
C33 Si3 C39 C42 -57.5(5) . . . . ?
C33 Si3 C39 C43 68.4(5) . . . . ?
C33 Si3 C40 C44 -178.0(5) . . . . ?
C33 Si3 C40 C45 56.7(5) . . . . ?
C33 Si3 C41 C46 157.2(5) . . . . ?
C33 Si3 C41 C47 31.2(6) . . . . ?
C33 O6 C30 C29 179.2(5) . . . . ?
C33 O6 C30 C31 -1.0(6) . . . . ?
C34 C29 C30 O6 175.8(5) . . . . ?
C34 C29 C30 C31 -3.9(11) . . . . ?
C34 C35 C36 Br4 4.4(11) . . . . ?
C34 C35 C36 C37 -175.4(7) . . . . ?
C35 O8 C38 Si4 -176.3(4) . . . . ?
C35 O8 C38 C37 0.3(7) . . . . ?
C35 C36 C37 C38 -1.6(7) . . . . ?
C36 C37 C38 Si4 176.4(5) . . . . ?
C36 C37 C38 O8 0.8(7) . . . . ?
C38 Si4 C48 C51 -53.3(6) . . . . ?
C38 Si4 C48 C52 70.4(6) . . . . ?
C38 Si4 C49 C53 -166.1(6) . . . . ?
C38 Si4 C49 C54 65.6(6) . . . . ?
C38 Si4 C50 C55 -164.6(6) . . . . ?
C38 Si4 C50 C56 68.1(6) . . . . ?
C38 O8 C35 C34 176.5(5) . . . . ?
C38 O8 C35 C36 -1.3(7) . . . . ?
C39 Si3 C33 O6 -13.6(5) . . . . ?
C39 Si3 C33 C32 166.9(7) . . . . ?
C39 Si3 C40 C44 -62.4(5) . . . . ?
C39 Si3 C40 C45 172.2(5) . . . . ?
C39 Si3 C41 C46 38.6(6) . . . . ?
C39 Si3 C41 C47 -87.4(5) . . . . ?
C40 Si3 C33 O6 103.9(5) . . . . ?
C40 Si3 C33 C32 -75.6(7) . . . . ?
C40 Si3 C39 C42 -172.8(4) . . . . ?
C40 Si3 C39 C43 -46.8(5) . . . . ?
C40 Si3 C41 C46 -85.1(5) . . . . ?
C40 Si3 C41 C47 148.9(5) . . . . ?
C41 Si3 C33 O6 -135.3(4) . . . . ?
C41 Si3 C33 C32 45.2(8) . . . . ?
C41 Si3 C39 C42 62.6(5) . . . . ?
C41 Si3 C39 C43 -171.4(4) . . . . ?
C41 Si3 C40 C44 62.5(5) . . . . ?
C41 Si3 C40 C45 -62.9(6) . . . . ?
C48 Si4 C38 O8 -53.6(5) . . . . ?
C48 Si4 C38 C37 131.1(7) . . . . ?
C48 Si4 C49 C53 -50.9(7) . . . . ?
C48 Si4 C49 C54 -179.2(6) . . . . ?
C48 Si4 C50 C55 77.4(7) . . . . ?
C48 Si4 C50 C56 -50.0(6) . . . . ?
C49 Si4 C38 O8 63.0(5) . . . . ?
C49 Si4 C38 C37 -112.3(7) . . . . ?
C49 Si4 C48 C51 -166.9(6) . . . . ?
C49 Si4 C48 C52 -43.2(6) . . . . ?
C49 Si4 C50 C55 -51.2(7) . . . . ?
C49 Si4 C50 C56 -178.5(5) . . . . ?
C50 Si4 C38 O8 -177.8(5) . . . . ?
C50 Si4 C38 C37 6.8(8) . . . . ?
C50 Si4 C48 C51 62.8(7) . . . . ?
C50 Si4 C48 C52 -173.5(5) . . . . ?
C50 Si4 C49 C53 81.2(7) . . . . ?
C50 Si4 C49 C54 -47.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.637
_oxdiff_exptl_absorpt_empirical_full_min 0.624
####################################################################### 
# 
# 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_SO_300K
_database_code_depnum_ccdc_archive 'CCDC 2189553'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2022-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 Br2 O3 S Si2'
_chemical_formula_sum            'C28 H44 Br2 O3 S Si2'
_chemical_formula_weight         676.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H44Br2O3SSi2
_chemical_oxdiff_usercomment     300K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2291(4)
_cell_length_b                   9.2419(3)
_cell_length_c                   26.5165(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.382(3)
_cell_angle_gamma                90
_cell_volume                     3465.41(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10026
_cell_measurement_temperature    300
_cell_measurement_theta_max      23.3010
_cell_measurement_theta_min      1.5410
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.435
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40310
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         1.545
_diffrn_ambient_temperature      300
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  64.00   0.50    3.00    --   12.33-120.00  47.00   98
  2  ω      4.00  34.00   0.50    3.00    --   12.33 -57.00 -60.00   60
  3  ω    -54.00 -13.00   0.50    3.00    --   12.33 -57.00 -60.00   82
  4  ω     -9.00  19.00   0.50    3.00    --   12.33 -99.00 -60.00   56
  5  ω     32.00  84.00   0.50    3.00    --   12.33-155.00-109.00  104
  6  ω    -11.00  21.00   0.50    3.00    --   12.33 -99.00-180.00   64
  7  ω    -81.00   7.00   0.50    3.00    --   -7.01 -57.00   0.00  176
  8  ω    -81.00  16.00   0.50    3.00    --   -7.01 -57.00  90.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0309072000
_diffrn_orient_matrix_UB_12      -0.0006254000
_diffrn_orient_matrix_UB_13      -0.0228985000
_diffrn_orient_matrix_UB_21      -0.0044960000
_diffrn_orient_matrix_UB_22      -0.0761991000
_diffrn_orient_matrix_UB_23      0.0019110000
_diffrn_orient_matrix_UB_31      -0.0392232000
_diffrn_orient_matrix_UB_32      0.0092928000
_diffrn_orient_matrix_UB_33      0.0140225000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-R
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3962
_reflns_number_total             8869
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         8869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1067P)²+0.5325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.2132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
2.b Me refined with riding coordinates:
 C25(H25A,H25B,H25C)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.73366(4) 0.62637(7) 0.20908(2) 0.1093(3) Uani 1 1 d . . . . .
Br2 Br 0.58686(4) 0.74088(8) 0.03589(2) 0.1221(3) Uani 1 1 d . . . . .
S1 S 0.56817(9) 0.83257(13) 0.31830(4) 0.0811(3) Uani 1 1 d . . . . .
Si1 Si 0.65778(9) 0.68576(15) 0.41874(5) 0.0784(4) Uani 1 1 d . . . . .
Si2 Si 0.35272(9) 0.40041(15) 0.16128(5) 0.0870(4) Uani 1 1 d . . . . .
O1 O 0.4835(3) 0.9463(5) 0.22109(14) 0.1187(12) Uani 1 1 d . . . . .
O2 O 0.6242(3) 0.9265(4) 0.14344(13) 0.1116(12) Uani 1 1 d . . . . .
O3 O 0.4648(2) 0.6442(3) 0.16102(11) 0.0763(8) Uani 1 1 d . . . . .
C1 C 0.5485(4) 0.8661(5) 0.21635(17) 0.0824(12) Uani 1 1 d . . . . .
C2 C 0.6012(3) 0.7960(4) 0.25911(15) 0.0696(10) Uani 1 1 d . . . . .
C3 C 0.6747(3) 0.6997(5) 0.26361(16) 0.0711(10) Uani 1 1 d . . . . .
C4 C 0.7032(3) 0.6572(5) 0.31328(17) 0.0798(12) Uani 1 1 d . . . . .
H4 H 0.752360 0.592391 0.321924 0.096 Uiso 1 1 calc R U . . .
C5 C 0.6515(3) 0.7203(4) 0.34861(16) 0.0719(11) Uani 1 1 d . . . . .
C6 C 0.5719(3) 0.8428(5) 0.16212(17) 0.0839(13) Uani 1 1 d . . . . .
C7 C 0.5220(3) 0.7261(5) 0.13371(17) 0.0782(12) Uani 1 1 d . . . . .
C8 C 0.5200(3) 0.6706(5) 0.08716(17) 0.0806(12) Uani 1 1 d . . . . .
C9 C 0.4605(3) 0.5494(6) 0.08425(18) 0.0855(13) Uani 1 1 d . . . . .
H9 H 0.446300 0.490430 0.056010 0.103 Uiso 1 1 calc R U . . .
C10 C 0.4274(3) 0.5335(5) 0.12961(17) 0.0769(11) Uani 1 1 d . . . . .
C11 C 0.7864(4) 0.6531(6) 0.44232(19) 0.1009(16) Uani 1 1 d . . . . .
H11 H 0.805144 0.567682 0.423935 0.121 Uiso 1 1 calc R U . . .
C12 C 0.5998(5) 0.8426(7) 0.4475(2) 0.122(2) Uani 1 1 d . . . . .
H12 H 0.539299 0.857378 0.426664 0.147 Uiso 1 1 calc R U . . .
C13 C 0.5872(4) 0.5171(7) 0.4265(2) 0.1124(19) Uani 1 1 d . . . . .
H13 H 0.591973 0.496883 0.462990 0.135 Uiso 1 1 calc R U . . .
C14 C 0.3265(4) 0.2493(6) 0.1129(2) 0.1106(18) Uani 1 1 d . . . . .
H14 H 0.386176 0.225514 0.099562 0.133 Uiso 1 1 calc R U . . .
C15 C 0.2522(6) 0.5001(11) 0.1816(4) 0.170(3) Uani 1 1 d . . . . .
H15 H 0.284024 0.565377 0.207194 0.204 Uiso 1 1 calc R U . . .
C16 C 0.4328(6) 0.3317(8) 0.2180(2) 0.145(3) Uani 1 1 d . . . . .
H16 H 0.403677 0.242486 0.228830 0.174 Uiso 1 1 calc R U . . .
C17 C 0.8538(5) 0.7709(10) 0.4311(3) 0.159(3) Uani 1 1 d . . . . .
H17A H 0.847284 0.789637 0.395246 0.238 Uiso 1 1 calc R U . . .
H17B H 0.917451 0.741071 0.441958 0.238 Uiso 1 1 calc R U . . .
H17C H 0.839710 0.857395 0.448842 0.238 Uiso 1 1 calc R U . . .
C18 C 0.8013(5) 0.6120(9) 0.4989(2) 0.142(3) Uani 1 1 d . . . . .
H18A H 0.786476 0.693457 0.519035 0.213 Uiso 1 1 calc R U . . .
H18B H 0.865990 0.584316 0.507961 0.213 Uiso 1 1 calc R U . . .
H18C H 0.760625 0.532443 0.505008 0.213 Uiso 1 1 calc R U . . .
C19 C 0.6564(7) 0.9858(8) 0.4442(3) 0.173(3) Uani 1 1 d . . . . .
H19A H 0.722533 0.967257 0.453087 0.260 Uiso 1 1 calc R U . . .
H19B H 0.635163 1.055474 0.467343 0.260 Uiso 1 1 calc R U . . .
H19C H 0.646300 1.023085 0.410279 0.260 Uiso 1 1 calc R U . . .
C20 C 0.5751(7) 0.8091(10) 0.5020(3) 0.185(4) Uani 1 1 d . . . . .
H20A H 0.532488 0.728374 0.500841 0.278 Uiso 1 1 calc R U . . .
H20B H 0.545721 0.892213 0.515219 0.278 Uiso 1 1 calc R U . . .
H20C H 0.631957 0.785985 0.523455 0.278 Uiso 1 1 calc R U . . .
C21 C 0.4787(4) 0.5437(10) 0.4083(3) 0.154(3) Uani 1 1 d . . . . .
H21A H 0.456666 0.625252 0.426141 0.231 Uiso 1 1 calc R U . . .
H21B H 0.443041 0.459362 0.415354 0.231 Uiso 1 1 calc R U . . .
H21C H 0.470750 0.562771 0.372533 0.231 Uiso 1 1 calc R U . . .
C22 C 0.6263(6) 0.3857(7) 0.4017(3) 0.142(2) Uani 1 1 d . . . . .
H22A H 0.625378 0.402579 0.365912 0.213 Uiso 1 1 calc R U . . .
H22B H 0.588225 0.302694 0.407178 0.213 Uiso 1 1 calc R U . . .
H22C H 0.690202 0.368667 0.416259 0.213 Uiso 1 1 calc R U . . .
C23 C 0.2577(6) 0.3027(10) 0.0680(3) 0.159(3) Uani 1 1 d . . . . .
H23A H 0.200222 0.335162 0.080202 0.239 Uiso 1 1 calc R U . . .
H23B H 0.243850 0.225035 0.044325 0.239 Uiso 1 1 calc R U . . .
H23C H 0.285992 0.381358 0.051497 0.239 Uiso 1 1 calc R U . . .
C24 C 0.2912(6) 0.1146(8) 0.1343(3) 0.171(4) Uani 1 1 d . . . . .
H24A H 0.334226 0.084279 0.162827 0.257 Uiso 1 1 calc R U . . .
H24B H 0.286441 0.040207 0.108890 0.257 Uiso 1 1 calc R U . . .
H24C H 0.230003 0.131821 0.145145 0.257 Uiso 1 1 calc R U . . .
C25 C 0.1974(8) 0.3967(18) 0.2157(6) 0.327(10) Uani 1 1 d . . . . .
H25A H 0.241934 0.338362 0.236561 0.490 Uiso 1 1 calc R U . . .
H25B H 0.161166 0.453639 0.236817 0.490 Uiso 1 1 calc R U . . .
H25C H 0.155688 0.335146 0.194287 0.490 Uiso 1 1 calc R U . . .
C26 C 0.2064(8) 0.5996(19) 0.1466(5) 0.304(10) Uani 1 1 d . . . . .
H26A H 0.252114 0.666177 0.135956 0.456 Uiso 1 1 calc R U . . .
H26B H 0.159449 0.652080 0.162507 0.456 Uiso 1 1 calc R U . . .
H26C H 0.176695 0.548299 0.117685 0.456 Uiso 1 1 calc R U . . .
C27 C 0.4469(7) 0.4212(10) 0.2617(3) 0.192(4) Uani 1 1 d . . . . .
H27A H 0.489447 0.498416 0.255786 0.288 Uiso 1 1 calc R U . . .
H27B H 0.473349 0.364812 0.290226 0.288 Uiso 1 1 calc R U . . .
H27C H 0.387366 0.461020 0.268718 0.288 Uiso 1 1 calc R U . . .
C28 C 0.5366(5) 0.2849(11) 0.2016(4) 0.192(4) Uani 1 1 d . . . . .
H28A H 0.528706 0.242536 0.168330 0.288 Uiso 1 1 calc R U . . .
H28B H 0.565664 0.215789 0.225488 0.288 Uiso 1 1 calc R U . . .
H28C H 0.576204 0.368976 0.201356 0.288 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C3 1.877(4) . ?
Br2 C8 1.861(4) . ?
S1 C2 1.721(4) . ?
S1 C5 1.708(4) . ?
Si1 C5 1.879(4) . ?
Si1 C11 1.892(5) . ?
Si1 C12 1.872(6) . ?
Si1 C13 1.878(6) . ?
Si2 C10 1.883(4) . ?
Si2 C14 1.905(6) . ?
Si2 C15 1.832(8) . ?
Si2 C16 1.893(7) . ?
O1 C1 1.203(6) . ?
O2 C6 1.216(5) . ?
O3 C7 1.375(5) . ?
O3 C10 1.388(5) . ?
C1 C2 1.442(6) . ?
C1 C6 1.527(7) . ?
C2 C3 1.369(6) . ?
C3 C4 1.391(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(6) . ?
C6 C7 1.455(7) . ?
C7 C8 1.334(7) . ?
C8 C9 1.401(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.347(6) . ?
C11 H11 0.9800 . ?
C11 C17 1.502(8) . ?
C11 C18 1.539(8) . ?
C12 H12 0.9800 . ?
C12 C19 1.557(10) . ?
C12 C20 1.554(8) . ?
C13 H13 0.9800 . ?
C13 C21 1.585(8) . ?
C13 C22 1.516(9) . ?
C14 H14 0.9800 . ?
C14 C23 1.537(9) . ?
C14 C24 1.479(8) . ?
C15 H15 0.9800 . ?
C15 C25 1.579(16) . ?
C15 C26 1.413(13) . ?
C16 H16 0.9800 . ?
C16 C27 1.420(10) . ?
C16 C28 1.644(12) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 S1 C2 93.7(2) . . ?
C5 Si1 C11 107.0(2) . . ?
C12 Si1 C5 107.3(2) . . ?
C12 Si1 C11 116.3(3) . . ?
C12 Si1 C13 109.4(3) . . ?
C13 Si1 C5 106.4(2) . . ?
C13 Si1 C11 109.9(2) . . ?
C10 Si2 C14 104.9(2) . . ?
C10 Si2 C16 104.7(2) . . ?
C15 Si2 C10 107.5(3) . . ?
C15 Si2 C14 117.8(4) . . ?
C15 Si2 C16 110.8(4) . . ?
C16 Si2 C14 110.2(3) . . ?
C7 O3 C10 107.4(3) . . ?
O1 C1 C2 122.2(5) . . ?
O1 C1 C6 115.9(4) . . ?
C2 C1 C6 121.9(5) . . ?
C1 C2 S1 117.3(4) . . ?
C3 C2 S1 109.4(3) . . ?
C3 C2 C1 133.3(4) . . ?
C2 C3 Br1 124.8(3) . . ?
C2 C3 C4 113.9(4) . . ?
C4 C3 Br1 121.3(3) . . ?
C3 C4 H4 123.2 . . ?
C5 C4 C3 113.7(4) . . ?
C5 C4 H4 123.2 . . ?
S1 C5 Si1 121.5(2) . . ?
C4 C5 S1 109.3(3) . . ?
C4 C5 Si1 128.9(3) . . ?
O2 C6 C1 120.1(4) . . ?
O2 C6 C7 123.1(4) . . ?
C7 C6 C1 116.5(4) . . ?
O3 C7 C6 114.7(4) . . ?
C8 C7 O3 108.8(4) . . ?
C8 C7 C6 136.3(4) . . ?
C7 C8 Br2 125.6(4) . . ?
C7 C8 C9 108.0(4) . . ?
C9 C8 Br2 126.4(4) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 C8 107.9(4) . . ?
C10 C9 H9 126.1 . . ?
O3 C10 Si2 114.3(3) . . ?
C9 C10 Si2 137.7(4) . . ?
C9 C10 O3 107.9(4) . . ?
Si1 C11 H11 105.7 . . ?
C17 C11 Si1 115.7(4) . . ?
C17 C11 H11 105.7 . . ?
C17 C11 C18 110.5(5) . . ?
C18 C11 Si1 112.6(4) . . ?
C18 C11 H11 105.7 . . ?
Si1 C12 H12 106.1 . . ?
C19 C12 Si1 112.4(4) . . ?
C19 C12 H12 106.1 . . ?
C20 C12 Si1 112.3(4) . . ?
C20 C12 H12 106.1 . . ?
C20 C12 C19 113.1(7) . . ?
Si1 C13 H13 106.7 . . ?
C21 C13 Si1 110.6(4) . . ?
C21 C13 H13 106.7 . . ?
C22 C13 Si1 113.0(4) . . ?
C22 C13 H13 106.7 . . ?
C22 C13 C21 112.6(6) . . ?
Si2 C14 H14 107.2 . . ?
C23 C14 Si2 110.2(5) . . ?
C23 C14 H14 107.2 . . ?
C24 C14 Si2 114.1(5) . . ?
C24 C14 H14 107.2 . . ?
C24 C14 C23 110.7(5) . . ?
Si2 C15 H15 101.4 . . ?
C25 C15 Si2 108.4(8) . . ?
C25 C15 H15 101.4 . . ?
C26 C15 Si2 116.9(7) . . ?
C26 C15 H15 101.4 . . ?
C26 C15 C25 123.3(10) . . ?
Si2 C16 H16 106.1 . . ?
C27 C16 Si2 118.1(7) . . ?
C27 C16 H16 106.1 . . ?
C27 C16 C28 108.7(7) . . ?
C28 C16 Si2 110.9(5) . . ?
C28 C16 H16 106.1 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 H26A 109.5 . . ?
C15 C26 H26B 109.5 . . ?
C15 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C27 H27A 109.5 . . ?
C16 C27 H27B 109.5 . . ?
C16 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C28 H28A 109.5 . . ?
C16 C28 H28B 109.5 . . ?
C16 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C3 C4 C5 -179.3(3) . . . . ?
Br2 C8 C9 C10 178.7(4) . . . . ?
S1 C2 C3 Br1 179.3(2) . . . . ?
S1 C2 C3 C4 0.0(5) . . . . ?
O1 C1 C2 S1 -0.5(6) . . . . ?
O1 C1 C2 C3 178.1(5) . . . . ?
O1 C1 C6 O2 85.9(6) . . . . ?
O1 C1 C6 C7 -88.5(5) . . . . ?
O2 C6 C7 O3 -178.9(4) . . . . ?
O2 C6 C7 C8 5.1(9) . . . . ?
O3 C7 C8 Br2 -179.2(3) . . . . ?
O3 C7 C8 C9 -0.3(5) . . . . ?
C1 C2 C3 Br1 0.6(7) . . . . ?
C1 C2 C3 C4 -178.7(5) . . . . ?
C1 C6 C7 O3 -4.7(6) . . . . ?
C1 C6 C7 C8 179.4(5) . . . . ?
C2 S1 C5 Si1 -175.4(3) . . . . ?
C2 S1 C5 C4 0.1(3) . . . . ?
C2 C1 C6 O2 -94.1(6) . . . . ?
C2 C1 C6 C7 91.5(5) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 S1 -0.2(5) . . . . ?
C3 C4 C5 Si1 174.9(3) . . . . ?
C5 S1 C2 C1 178.9(3) . . . . ?
C5 S1 C2 C3 -0.1(3) . . . . ?
C5 Si1 C11 C17 55.7(5) . . . . ?
C5 Si1 C11 C18 -175.8(4) . . . . ?
C5 Si1 C12 C19 -67.0(6) . . . . ?
C5 Si1 C12 C20 164.0(6) . . . . ?
C5 Si1 C13 C21 -66.1(5) . . . . ?
C5 Si1 C13 C22 61.3(5) . . . . ?
C6 C1 C2 S1 179.5(3) . . . . ?
C6 C1 C2 C3 -1.9(8) . . . . ?
C6 C7 C8 Br2 -3.1(9) . . . . ?
C6 C7 C8 C9 175.8(5) . . . . ?
C7 O3 C10 Si2 176.1(3) . . . . ?
C7 O3 C10 C9 -0.7(5) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C9 C10 Si2 -175.2(4) . . . . ?
C8 C9 C10 O3 0.5(5) . . . . ?
C10 Si2 C15 C25 -171.3(8) . . . . ?
C10 Si2 C15 C26 44.0(11) . . . . ?
C10 Si2 C16 C27 78.4(7) . . . . ?
C10 Si2 C16 C28 -48.0(6) . . . . ?
C10 O3 C7 C6 -176.4(4) . . . . ?
C10 O3 C7 C8 0.6(5) . . . . ?
C11 Si1 C5 S1 -148.6(3) . . . . ?
C11 Si1 C5 C4 36.9(5) . . . . ?
C11 Si1 C12 C19 52.7(6) . . . . ?
C11 Si1 C12 C20 -76.3(7) . . . . ?
C11 Si1 C13 C21 178.4(5) . . . . ?
C11 Si1 C13 C22 -54.2(5) . . . . ?
C12 Si1 C5 S1 -23.1(4) . . . . ?
C12 Si1 C5 C4 162.4(5) . . . . ?
C12 Si1 C11 C17 -64.1(6) . . . . ?
C12 Si1 C11 C18 64.4(5) . . . . ?
C12 Si1 C13 C21 49.6(5) . . . . ?
C12 Si1 C13 C22 176.9(4) . . . . ?
C13 Si1 C5 S1 94.0(3) . . . . ?
C13 Si1 C5 C4 -80.6(5) . . . . ?
C13 Si1 C11 C17 170.9(5) . . . . ?
C13 Si1 C11 C18 -60.6(5) . . . . ?
C13 Si1 C12 C19 178.0(5) . . . . ?
C13 Si1 C12 C20 49.0(7) . . . . ?
C14 Si2 C10 O3 -172.2(3) . . . . ?
C14 Si2 C10 C9 3.4(6) . . . . ?
C14 Si2 C15 C25 70.6(9) . . . . ?
C14 Si2 C15 C26 -74.1(11) . . . . ?
C14 Si2 C16 C27 -169.3(6) . . . . ?
C14 Si2 C16 C28 64.3(6) . . . . ?
C15 Si2 C10 O3 61.7(5) . . . . ?
C15 Si2 C10 C9 -122.7(6) . . . . ?
C15 Si2 C16 C27 -37.2(7) . . . . ?
C15 Si2 C16 C28 -163.6(6) . . . . ?
C16 Si2 C10 O3 -56.2(4) . . . . ?
C16 Si2 C10 C9 119.4(6) . . . . ?
C16 Si2 C15 C25 -57.5(9) . . . . ?
C16 Si2 C15 C26 157.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.545
_oxdiff_exptl_absorpt_empirical_full_min 0.591
####################################################################### 
# 
# 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_SO_223K
_database_code_depnum_ccdc_archive 'CCDC 2189552'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2022-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 Br2 O3 S Si2'
_chemical_formula_sum            'C28 H44 Br2 O3 S Si2'
_chemical_formula_weight         676.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H44Br2O3SSi2
_chemical_oxdiff_usercomment     223K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1870(4)
_cell_length_b                   9.2501(3)
_cell_length_c                   26.1208(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.646(2)
_cell_angle_gamma                90
_cell_volume                     3411.23(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11694
_cell_measurement_temperature    223
_cell_measurement_theta_max      26.1660
_cell_measurement_theta_min      1.5610
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.431
_exptl_absorpt_coefficient_mu    2.533
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            39795
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_min         1.567
_diffrn_ambient_temperature      223
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  63.00   0.50    1.50    --   12.33-119.00  47.00   98
  2  ω      4.00  34.00   0.50    1.50    --   12.33 -57.00 -60.00   60
  3  ω    -54.00 -15.00   0.50    1.50    --   12.33 -57.00 -60.00   78
  4  ω     -8.00  19.00   0.50    1.50    --   12.33 -99.00 -60.00   54
  5  ω     33.00  84.00   0.50    1.50    --   12.33-156.00-108.00  102
  6  ω    -11.00  21.00   0.50    1.50    --   12.33 -99.00-180.00   64
  7  ω    -81.00  11.00   0.50    1.50    --   -7.17 -57.00   0.00  184
  8  ω    -81.00  16.00   0.50    1.50    --   -7.17 -57.00  90.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0304737000
_diffrn_orient_matrix_UB_12      -0.0004630000
_diffrn_orient_matrix_UB_13      0.0232104000
_diffrn_orient_matrix_UB_21      0.0048253000
_diffrn_orient_matrix_UB_22      -0.0760832000
_diffrn_orient_matrix_UB_23      -0.0019483000
_diffrn_orient_matrix_UB_31      0.0396350000
_diffrn_orient_matrix_UB_32      0.0096366000
_diffrn_orient_matrix_UB_33      -0.0142172000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-R
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5167
_reflns_number_total             8766
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         8766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+4.1291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1394
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.73459(3) 0.62706(6) 0.20870(2) 0.06990(17) Uani 1 1 d . . . . .
Br2 Br 0.59123(3) 0.73924(6) 0.03417(2) 0.07697(18) Uani 1 1 d . . . . .
S1 S 0.57082(7) 0.84003(11) 0.32057(4) 0.0499(2) Uani 1 1 d . . . . .
Si1 Si 0.65880(8) 0.69181(12) 0.42225(4) 0.0477(3) Uani 1 1 d . . . . .
Si2 Si 0.35749(8) 0.39980(13) 0.16410(4) 0.0518(3) Uani 1 1 d . . . . .
O1 O 0.4883(2) 0.9557(4) 0.22192(11) 0.0771(9) Uani 1 1 d . . . . .
O2 O 0.6277(2) 0.9278(3) 0.14217(11) 0.0733(9) Uani 1 1 d . . . . .
O3 O 0.46690(18) 0.6473(3) 0.16216(9) 0.0499(6) Uani 1 1 d . . . . .
C1 C 0.5517(3) 0.8716(4) 0.21692(15) 0.0496(9) Uani 1 1 d . . . . .
C2 C 0.6033(2) 0.8014(4) 0.26022(13) 0.0410(8) Uani 1 1 d . . . . .
C3 C 0.6760(3) 0.7036(4) 0.26425(13) 0.0468(9) Uani 1 1 d . . . . .
C4 C 0.7044(3) 0.6614(4) 0.31518(14) 0.0500(9) Uani 1 1 d . . . . .
H4 H 0.753078 0.595840 0.323814 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6535(3) 0.7259(4) 0.35085(14) 0.0457(9) Uani 1 1 d . . . . .
C6 C 0.5738(3) 0.8467(5) 0.16144(15) 0.0549(10) Uani 1 1 d . . . . .
C7 C 0.5240(3) 0.7289(4) 0.13411(14) 0.0477(9) Uani 1 1 d . . . . .
C8 C 0.5223(3) 0.6713(5) 0.08638(14) 0.0514(10) Uani 1 1 d . . . . .
C9 C 0.4632(3) 0.5501(5) 0.08458(15) 0.0547(10) Uani 1 1 d . . . . .
H9 H 0.449245 0.489669 0.056407 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4298(3) 0.5365(4) 0.13148(14) 0.0481(9) Uani 1 1 d . . . . .
C11 C 0.7857(3) 0.6526(5) 0.44540(15) 0.0619(11) Uani 1 1 d . . . . .
H11 H 0.802431 0.565780 0.426780 0.074 Uiso 1 1 calc R U . . .
C12 C 0.6047(4) 0.8531(5) 0.45179(17) 0.0692(13) Uani 1 1 d . . . . .
H12 H 0.543199 0.869349 0.432089 0.083 Uiso 1 1 calc R U . . .
C13 C 0.5841(3) 0.5271(5) 0.43082(16) 0.0626(11) Uani 1 1 d . . . . .
H13 H 0.587025 0.507849 0.467831 0.075 Uiso 1 1 calc R U . . .
C14 C 0.3275(3) 0.2536(5) 0.11476(17) 0.0654(12) Uani 1 1 d . . . . .
H14 H 0.385802 0.231485 0.099070 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2569(4) 0.4987(8) 0.1882(2) 0.104(2) Uani 1 1 d . . . . .
H15 H 0.286383 0.561861 0.215311 0.124 Uiso 1 1 calc R U . . .
C16 C 0.4396(4) 0.3264(5) 0.21913(18) 0.0743(14) Uani 1 1 d . . . . .
H16 H 0.411110 0.236678 0.230247 0.089 Uiso 1 1 calc R U . . .
C17 C 0.8569(4) 0.7684(7) 0.4327(2) 0.100(2) Uani 1 1 d . . . . .
H17A H 0.845807 0.793783 0.397006 0.150 Uiso 1 1 calc R U . . .
H17B H 0.920063 0.731527 0.439769 0.150 Uiso 1 1 calc R U . . .
H17C H 0.849355 0.852533 0.453457 0.150 Uiso 1 1 calc R U . . .
C18 C 0.8005(4) 0.6127(6) 0.50257(17) 0.0854(16) Uani 1 1 d . . . . .
H18A H 0.790413 0.696513 0.522998 0.128 Uiso 1 1 calc R U . . .
H18B H 0.864028 0.578124 0.510773 0.128 Uiso 1 1 calc R U . . .
H18C H 0.756433 0.538428 0.509753 0.128 Uiso 1 1 calc R U . . .
C19 C 0.6618(5) 0.9928(6) 0.4478(2) 0.1042(19) Uani 1 1 d . . . . .
H19A H 0.722103 0.983097 0.467695 0.156 Uiso 1 1 calc R U . . .
H19B H 0.627739 1.072266 0.460788 0.156 Uiso 1 1 calc R U . . .
H19C H 0.671379 1.010354 0.412476 0.156 Uiso 1 1 calc R U . . .
C20 C 0.5844(5) 0.8248(7) 0.5078(2) 0.110(2) Uani 1 1 d . . . . .
H20A H 0.539733 0.747006 0.508629 0.166 Uiso 1 1 calc R U . . .
H20B H 0.558522 0.910490 0.521760 0.166 Uiso 1 1 calc R U . . .
H20C H 0.642198 0.799195 0.528005 0.166 Uiso 1 1 calc R U . . .
C21 C 0.4788(3) 0.5521(6) 0.4115(2) 0.0842(15) Uani 1 1 d . . . . .
H21A H 0.454733 0.632117 0.429690 0.126 Uiso 1 1 calc R U . . .
H21B H 0.443002 0.466736 0.417584 0.126 Uiso 1 1 calc R U . . .
H21C H 0.473265 0.572841 0.375354 0.126 Uiso 1 1 calc R U . . .
C22 C 0.6225(4) 0.3924(5) 0.4055(2) 0.0859(15) Uani 1 1 d . . . . .
H22A H 0.622855 0.408749 0.369238 0.129 Uiso 1 1 calc R U . . .
H22B H 0.582837 0.310940 0.411082 0.129 Uiso 1 1 calc R U . . .
H22C H 0.685863 0.373234 0.420396 0.129 Uiso 1 1 calc R U . . .
C23 C 0.2539(4) 0.3058(7) 0.0710(2) 0.0936(17) Uani 1 1 d . . . . .
H23A H 0.194515 0.323586 0.084601 0.140 Uiso 1 1 calc R U . . .
H23B H 0.245559 0.232745 0.044833 0.140 Uiso 1 1 calc R U . . .
H23C H 0.275910 0.393310 0.056441 0.140 Uiso 1 1 calc R U . . .
C24 C 0.2946(5) 0.1141(6) 0.1375(2) 0.102(2) Uani 1 1 d . . . . .
H24A H 0.342948 0.078567 0.162655 0.153 Uiso 1 1 calc R U . . .
H24B H 0.282204 0.043700 0.110710 0.153 Uiso 1 1 calc R U . . .
H24C H 0.237694 0.131700 0.153632 0.153 Uiso 1 1 calc R U . . .
C25 C 0.1956(5) 0.3914(11) 0.2169(4) 0.178(4) Uani 1 1 d . . . . .
H25A H 0.168770 0.319852 0.193111 0.267 Uiso 1 1 calc R U . . .
H25B H 0.145725 0.443401 0.231028 0.267 Uiso 1 1 calc R U . . .
H25C H 0.234744 0.344852 0.244092 0.267 Uiso 1 1 calc R U . . .
C26 C 0.2034(6) 0.5983(11) 0.1517(3) 0.180(4) Uani 1 1 d . . . . .
H26A H 0.244418 0.674451 0.142432 0.270 Uiso 1 1 calc R U . . .
H26B H 0.151261 0.639043 0.167612 0.270 Uiso 1 1 calc R U . . .
H26C H 0.179688 0.546034 0.121371 0.270 Uiso 1 1 calc R U . . .
C27 C 0.4535(5) 0.4223(7) 0.2653(2) 0.117(2) Uani 1 1 d . . . . .
H27A H 0.484599 0.509693 0.256499 0.175 Uiso 1 1 calc R U . . .
H27B H 0.491766 0.373327 0.292307 0.175 Uiso 1 1 calc R U . . .
H27C H 0.393053 0.445349 0.276795 0.175 Uiso 1 1 calc R U . . .
C28 C 0.5366(4) 0.2855(7) 0.2010(3) 0.106(2) Uani 1 1 d . . . . .
H28A H 0.527222 0.221476 0.172045 0.158 Uiso 1 1 calc R U . . .
H28B H 0.574576 0.238154 0.228538 0.158 Uiso 1 1 calc R U . . .
H28C H 0.568367 0.371375 0.191260 0.158 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C3 1.880(4) . ?
Br2 C8 1.863(4) . ?
S1 C2 1.723(4) . ?
S1 C5 1.713(4) . ?
Si1 C5 1.886(4) . ?
Si1 C11 1.878(4) . ?
Si1 C12 1.878(4) . ?
Si1 C13 1.882(5) . ?
Si2 C10 1.884(4) . ?
Si2 C14 1.888(4) . ?
Si2 C15 1.857(6) . ?
Si2 C16 1.885(5) . ?
O1 C1 1.206(5) . ?
O2 C6 1.216(4) . ?
O3 C7 1.371(4) . ?
O3 C10 1.374(4) . ?
C1 C2 1.440(5) . ?
C1 C6 1.530(6) . ?
C2 C3 1.368(5) . ?
C3 C4 1.407(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(5) . ?
C6 C7 1.448(5) . ?
C7 C8 1.354(5) . ?
C8 C9 1.398(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(5) . ?
C11 H11 0.9800 . ?
C11 C17 1.530(7) . ?
C11 C18 1.533(6) . ?
C12 H12 0.9800 . ?
C12 C19 1.534(7) . ?
C12 C20 1.542(6) . ?
C13 H13 0.9800 . ?
C13 C21 1.546(6) . ?
C13 C22 1.536(7) . ?
C14 H14 0.9800 . ?
C14 C23 1.548(7) . ?
C14 C24 1.513(7) . ?
C15 H15 0.9800 . ?
C15 C25 1.559(10) . ?
C15 C26 1.480(9) . ?
C16 H16 0.9800 . ?
C16 C27 1.494(7) . ?
C16 C28 1.546(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 S1 C2 93.54(18) . . ?
C11 Si1 C5 107.11(17) . . ?
C11 Si1 C12 116.0(2) . . ?
C11 Si1 C13 109.8(2) . . ?
C12 Si1 C5 107.19(18) . . ?
C12 Si1 C13 109.7(2) . . ?
C13 Si1 C5 106.56(18) . . ?
C10 Si2 C14 105.56(19) . . ?
C10 Si2 C16 105.26(18) . . ?
C15 Si2 C10 107.1(2) . . ?
C15 Si2 C14 117.1(3) . . ?
C15 Si2 C16 110.9(3) . . ?
C16 Si2 C14 110.1(2) . . ?
C7 O3 C10 108.2(3) . . ?
O1 C1 C2 122.2(4) . . ?
O1 C1 C6 115.1(3) . . ?
C2 C1 C6 122.7(4) . . ?
C1 C2 S1 117.7(3) . . ?
C3 C2 S1 109.5(3) . . ?
C3 C2 C1 132.8(3) . . ?
C2 C3 Br1 125.2(3) . . ?
C2 C3 C4 113.6(3) . . ?
C4 C3 Br1 121.2(3) . . ?
C3 C4 H4 123.2 . . ?
C5 C4 C3 113.7(3) . . ?
C5 C4 H4 123.2 . . ?
S1 C5 Si1 121.2(2) . . ?
C4 C5 S1 109.7(3) . . ?
C4 C5 Si1 128.9(3) . . ?
O2 C6 C1 119.7(4) . . ?
O2 C6 C7 123.8(4) . . ?
C7 C6 C1 116.4(3) . . ?
O3 C7 C6 115.8(3) . . ?
C8 C7 O3 108.6(3) . . ?
C8 C7 C6 135.5(4) . . ?
C7 C8 Br2 125.4(3) . . ?
C7 C8 C9 107.6(3) . . ?
C9 C8 Br2 127.0(3) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 C8 107.7(3) . . ?
C10 C9 H9 126.1 . . ?
O3 C10 Si2 115.6(3) . . ?
C9 C10 Si2 136.2(3) . . ?
C9 C10 O3 107.9(3) . . ?
Si1 C11 H11 105.6 . . ?
C17 C11 Si1 115.3(3) . . ?
C17 C11 H11 105.6 . . ?
C17 C11 C18 110.4(4) . . ?
C18 C11 Si1 113.3(3) . . ?
C18 C11 H11 105.6 . . ?
Si1 C12 H12 106.5 . . ?
C19 C12 Si1 113.7(3) . . ?
C19 C12 H12 106.5 . . ?
C19 C12 C20 110.9(5) . . ?
C20 C12 Si1 112.2(3) . . ?
C20 C12 H12 106.5 . . ?
Si1 C13 H13 107.1 . . ?
C21 C13 Si1 112.2(3) . . ?
C21 C13 H13 107.1 . . ?
C22 C13 Si1 112.2(3) . . ?
C22 C13 H13 107.1 . . ?
C22 C13 C21 110.7(4) . . ?
Si2 C14 H14 107.0 . . ?
C23 C14 Si2 111.8(4) . . ?
C23 C14 H14 107.0 . . ?
C24 C14 Si2 113.6(3) . . ?
C24 C14 H14 107.0 . . ?
C24 C14 C23 110.1(4) . . ?
Si2 C15 H15 104.5 . . ?
C25 C15 Si2 109.4(5) . . ?
C25 C15 H15 104.5 . . ?
C26 C15 Si2 116.8(5) . . ?
C26 C15 H15 104.5 . . ?
C26 C15 C25 115.5(6) . . ?
Si2 C16 H16 106.8 . . ?
C27 C16 Si2 115.1(4) . . ?
C27 C16 H16 106.8 . . ?
C27 C16 C28 110.0(5) . . ?
C28 C16 Si2 110.9(4) . . ?
C28 C16 H16 106.8 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 H26A 109.5 . . ?
C15 C26 H26B 109.5 . . ?
C15 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C27 H27A 109.5 . . ?
C16 C27 H27B 109.5 . . ?
C16 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C28 H28A 109.5 . . ?
C16 C28 H28B 109.5 . . ?
C16 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C3 C4 C5 -179.2(3) . . . . ?
Br2 C8 C9 C10 177.7(3) . . . . ?
S1 C2 C3 Br1 179.4(2) . . . . ?
S1 C2 C3 C4 0.0(4) . . . . ?
O1 C1 C2 S1 0.6(5) . . . . ?
O1 C1 C2 C3 179.5(4) . . . . ?
O1 C1 C6 O2 85.9(5) . . . . ?
O1 C1 C6 C7 -91.2(5) . . . . ?
O2 C6 C7 O3 179.2(4) . . . . ?
O2 C6 C7 C8 3.1(8) . . . . ?
O3 C7 C8 Br2 -178.1(3) . . . . ?
O3 C7 C8 C9 -0.4(4) . . . . ?
C1 C2 C3 Br1 0.4(6) . . . . ?
C1 C2 C3 C4 -179.1(4) . . . . ?
C1 C6 C7 O3 -3.8(5) . . . . ?
C1 C6 C7 C8 -179.9(4) . . . . ?
C2 S1 C5 Si1 -174.9(2) . . . . ?
C2 S1 C5 C4 0.3(3) . . . . ?
C2 C1 C6 O2 -93.4(5) . . . . ?
C2 C1 C6 C7 89.4(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 S1 -0.4(4) . . . . ?
C3 C4 C5 Si1 174.3(3) . . . . ?
C5 S1 C2 C1 179.0(3) . . . . ?
C5 S1 C2 C3 -0.1(3) . . . . ?
C5 Si1 C11 C17 55.1(4) . . . . ?
C5 Si1 C11 C18 -176.2(3) . . . . ?
C5 Si1 C12 C19 -66.0(4) . . . . ?
C5 Si1 C12 C20 167.2(4) . . . . ?
C5 Si1 C13 C21 -63.4(4) . . . . ?
C5 Si1 C13 C22 62.0(3) . . . . ?
C6 C1 C2 S1 179.9(3) . . . . ?
C6 C1 C2 C3 -1.1(6) . . . . ?
C6 C7 C8 Br2 -1.8(7) . . . . ?
C6 C7 C8 C9 175.9(4) . . . . ?
C7 O3 C10 Si2 174.6(2) . . . . ?
C7 O3 C10 C9 -0.5(4) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 Si2 -173.4(3) . . . . ?
C8 C9 C10 O3 0.2(4) . . . . ?
C10 Si2 C14 C23 -71.4(4) . . . . ?
C10 Si2 C14 C24 163.2(4) . . . . ?
C10 Si2 C15 C25 -178.6(5) . . . . ?
C10 Si2 C15 C26 47.7(7) . . . . ?
C10 Si2 C16 C27 78.2(4) . . . . ?
C10 Si2 C16 C28 -47.5(4) . . . . ?
C10 O3 C7 C6 -176.6(3) . . . . ?
C10 O3 C7 C8 0.5(4) . . . . ?
C11 Si1 C5 S1 -149.9(2) . . . . ?
C11 Si1 C5 C4 36.0(4) . . . . ?
C11 Si1 C12 C19 53.6(4) . . . . ?
C11 Si1 C12 C20 -73.2(5) . . . . ?
C11 Si1 C13 C21 -179.0(3) . . . . ?
C11 Si1 C13 C22 -53.7(4) . . . . ?
C12 Si1 C5 S1 -24.7(3) . . . . ?
C12 Si1 C5 C4 161.1(4) . . . . ?
C12 Si1 C11 C17 -64.5(4) . . . . ?
C12 Si1 C11 C18 64.1(4) . . . . ?
C12 Si1 C13 C21 52.3(4) . . . . ?
C12 Si1 C13 C22 177.7(3) . . . . ?
C13 Si1 C5 S1 92.6(3) . . . . ?
C13 Si1 C5 C4 -81.5(4) . . . . ?
C13 Si1 C11 C17 170.5(4) . . . . ?
C13 Si1 C11 C18 -60.9(4) . . . . ?
C13 Si1 C12 C19 178.7(4) . . . . ?
C13 Si1 C12 C20 51.9(5) . . . . ?
C14 Si2 C10 O3 -174.4(3) . . . . ?
C14 Si2 C10 C9 -1.1(5) . . . . ?
C14 Si2 C15 C25 63.2(6) . . . . ?
C14 Si2 C15 C26 -70.4(7) . . . . ?
C14 Si2 C16 C27 -168.5(4) . . . . ?
C14 Si2 C16 C28 65.8(4) . . . . ?
C15 Si2 C10 O3 60.2(4) . . . . ?
C15 Si2 C10 C9 -126.6(5) . . . . ?
C15 Si2 C14 C23 47.5(4) . . . . ?
C15 Si2 C14 C24 -77.8(5) . . . . ?
C15 Si2 C16 C27 -37.3(5) . . . . ?
C15 Si2 C16 C28 -163.0(4) . . . . ?
C16 Si2 C10 O3 -57.9(3) . . . . ?
C16 Si2 C10 C9 115.3(4) . . . . ?
C16 Si2 C14 C23 175.4(3) . . . . ?
C16 Si2 C14 C24 50.1(4) . . . . ?
C16 Si2 C15 C25 -64.3(6) . . . . ?
C16 Si2 C15 C26 162.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.991
_oxdiff_exptl_absorpt_empirical_full_min 0.509
####################################################################### 
# 
# 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_SO-B
_database_code_depnum_ccdc_archive 'CCDC 2252305'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2023-03-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 Br2 O3 S Si2'
_chemical_formula_sum            'C28 H44 Br2 O3 S Si2'
_chemical_formula_weight         676.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H44Br2O3SSi2
_chemical_oxdiff_usercomment     300K-10sec
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2260(6)
_cell_length_b                   9.2521(5)
_cell_length_c                   26.4803(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.315(4)
_cell_angle_gamma                90
_cell_volume                     3464.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8681
_cell_measurement_temperature    300
_cell_measurement_theta_max      28.2320
_cell_measurement_theta_min      1.5500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            41204
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.163
_diffrn_reflns_theta_min         1.547
_diffrn_ambient_temperature      300
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  33.00   0.50    3.03    --    6.07 -99.00  30.00   86
  2  ω      8.00  37.00   0.50    3.03    --    6.07 -99.00 -30.00   58
  3  ω    -28.00  21.00   0.50    3.03    --    0.80 -80.00-178.00   98
  4  ω    -11.00  14.00   0.50    3.03    --    6.07 -99.00 -60.00   50
  5  ω     -2.00  37.00   0.50    3.03    --    6.07 -99.00  90.00   78
  6  ω     -9.00  34.00   0.50    3.03    --    6.07 -99.00 120.00   86
  7  ω     -7.00  68.00   0.50    3.03    --    0.80  37.00-180.00  150
  8  ω    -18.00   8.00   0.50    3.03    --    0.80  80.00 -55.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0026803000
_diffrn_orient_matrix_UB_12      -0.0299965000
_diffrn_orient_matrix_UB_13      0.0244456000
_diffrn_orient_matrix_UB_21      -0.0272255000
_diffrn_orient_matrix_UB_22      -0.0583124000
_diffrn_orient_matrix_UB_23      -0.0111444000
_diffrn_orient_matrix_UB_31      0.0420465000
_diffrn_orient_matrix_UB_32      -0.0397211000
_diffrn_orient_matrix_UB_33      -0.0021140000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-R
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4585
_reflns_number_total             8956
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         8956
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0956P)²+1.0912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1897
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
2.b Me refined with riding coordinates:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.26619(3) 0.62628(7) 0.79090(2) 0.1023(2) Uani 1 1 d . . . . .
Br2 Br 0.41244(4) 0.74031(7) 0.96428(2) 0.1132(3) Uani 1 1 d . . . . .
S1 S 0.43128(8) 0.83348(11) 0.68128(4) 0.0744(3) Uani 1 1 d . . . . .
Si1 Si 0.34196(8) 0.68662(13) 0.58082(4) 0.0717(3) Uani 1 1 d . . . . .
Si2 Si 0.64656(8) 0.40029(14) 0.83831(4) 0.0796(3) Uani 1 1 d . . . . .
O1 O 0.5155(3) 0.9477(4) 0.77901(12) 0.1103(11) Uani 1 1 d . . . . .
O2 O 0.3751(3) 0.9259(4) 0.85652(11) 0.1054(11) Uani 1 1 d . . . . .
O3 O 0.53514(18) 0.6448(3) 0.83883(9) 0.0707(6) Uani 1 1 d . . . . .
C1 C 0.4512(3) 0.8668(4) 0.78397(15) 0.0754(10) Uani 1 1 d . . . . .
C2 C 0.3986(3) 0.7969(4) 0.74088(13) 0.0652(9) Uani 1 1 d . . . . .
C3 C 0.3251(3) 0.7005(4) 0.73622(14) 0.0672(9) Uani 1 1 d . . . . .
C4 C 0.2967(3) 0.6580(5) 0.68622(14) 0.0730(10) Uani 1 1 d . . . . .
H4 H 0.247491 0.593422 0.677517 0.088 Uiso 1 1 calc R U . . .
C5 C 0.3486(3) 0.7207(4) 0.65095(14) 0.0671(9) Uani 1 1 d . . . . .
C6 C 0.4274(3) 0.8431(5) 0.83816(15) 0.0781(11) Uani 1 1 d . . . . .
C7 C 0.4781(3) 0.7261(4) 0.86590(14) 0.0717(10) Uani 1 1 d . . . . .
C8 C 0.4798(3) 0.6712(5) 0.91286(15) 0.0760(10) Uani 1 1 d . . . . .
C9 C 0.5395(3) 0.5489(5) 0.91578(15) 0.0804(11) Uani 1 1 d . . . . .
H9 H 0.553709 0.489536 0.943910 0.096 Uiso 1 1 calc R U . . .
C10 C 0.5722(3) 0.5344(4) 0.86968(15) 0.0721(10) Uani 1 1 d . . . . .
C11 C 0.2140(3) 0.6518(6) 0.55691(17) 0.0936(14) Uani 1 1 d . . . . .
H11 H 0.195793 0.566484 0.575499 0.112 Uiso 1 1 calc R U . . .
C12 C 0.3993(5) 0.8443(6) 0.5520(2) 0.1133(19) Uani 1 1 d . . . . .
H12 H 0.459911 0.859530 0.572681 0.136 Uiso 1 1 calc R U . . .
C13 C 0.4138(3) 0.5197(6) 0.57254(19) 0.1005(15) Uani 1 1 d . . . . .
H13 H 0.409558 0.499645 0.536016 0.121 Uiso 1 1 calc R U . . .
C14 C 0.6732(4) 0.2496(6) 0.8866(2) 0.1056(16) Uani 1 1 d . . . . .
H14 H 0.613510 0.224241 0.899651 0.127 Uiso 1 1 calc R U . . .
C15 C 0.7477(5) 0.5000(10) 0.8185(3) 0.159(3) Uani 1 1 d . . . . .
H15 H 0.716827 0.562261 0.791629 0.191 Uiso 1 1 calc R U . . .
C16 C 0.5666(5) 0.3302(7) 0.7819(2) 0.128(2) Uani 1 1 d . . . . .
H16 H 0.595660 0.240932 0.771219 0.154 Uiso 1 1 calc R U . . .
C17 C 0.1451(4) 0.7705(9) 0.5687(3) 0.146(3) Uani 1 1 d . . . . .
H17A H 0.151816 0.788902 0.604552 0.219 Uiso 1 1 calc R U . . .
H17B H 0.081524 0.740004 0.557923 0.219 Uiso 1 1 calc R U . . .
H17C H 0.158624 0.857162 0.550891 0.219 Uiso 1 1 calc R U . . .
C18 C 0.1987(5) 0.6100(8) 0.5009(2) 0.130(2) Uani 1 1 d . . . . .
H18A H 0.213644 0.690792 0.480512 0.195 Uiso 1 1 calc R U . . .
H18B H 0.133847 0.582816 0.492106 0.195 Uiso 1 1 calc R U . . .
H18C H 0.239007 0.530032 0.494912 0.195 Uiso 1 1 calc R U . . .
C19 C 0.3427(6) 0.9871(7) 0.5548(3) 0.159(3) Uani 1 1 d . . . . .
H19A H 0.277360 0.970033 0.543130 0.239 Uiso 1 1 calc R U . . .
H19B H 0.367687 1.058876 0.533806 0.239 Uiso 1 1 calc R U . . .
H19C H 0.348080 1.020516 0.589354 0.239 Uiso 1 1 calc R U . . .
C20 C 0.4232(6) 0.8128(9) 0.4972(2) 0.169(4) Uani 1 1 d . . . . .
H20A H 0.463070 0.729025 0.497559 0.254 Uiso 1 1 calc R U . . .
H20B H 0.455573 0.894415 0.484888 0.254 Uiso 1 1 calc R U . . .
H20C H 0.365841 0.795607 0.475436 0.254 Uiso 1 1 calc R U . . .
C21 C 0.5210(4) 0.5424(8) 0.5917(3) 0.133(2) Uani 1 1 d . . . . .
H21A H 0.544195 0.625819 0.575404 0.200 Uiso 1 1 calc R U . . .
H21B H 0.556265 0.458717 0.583500 0.200 Uiso 1 1 calc R U . . .
H21C H 0.528166 0.556514 0.627798 0.200 Uiso 1 1 calc R U . . .
C22 C 0.3743(5) 0.3868(6) 0.5980(3) 0.132(2) Uani 1 1 d . . . . .
H22A H 0.378551 0.401875 0.634030 0.198 Uiso 1 1 calc R U . . .
H22B H 0.410396 0.302859 0.590981 0.198 Uiso 1 1 calc R U . . .
H22C H 0.309356 0.372609 0.584829 0.198 Uiso 1 1 calc R U . . .
C23 C 0.7422(5) 0.3019(9) 0.9323(2) 0.152(3) Uani 1 1 d . . . . .
H23A H 0.800925 0.330653 0.920604 0.228 Uiso 1 1 calc R U . . .
H23B H 0.753470 0.224742 0.956443 0.228 Uiso 1 1 calc R U . . .
H23C H 0.714939 0.382692 0.948174 0.228 Uiso 1 1 calc R U . . .
C24 C 0.7097(6) 0.1163(7) 0.8640(3) 0.161(3) Uani 1 1 d . . . . .
H24A H 0.667223 0.087599 0.834993 0.241 Uiso 1 1 calc R U . . .
H24B H 0.714279 0.040156 0.888751 0.241 Uiso 1 1 calc R U . . .
H24C H 0.771072 0.135076 0.853568 0.241 Uiso 1 1 calc R U . . .
C25 C 0.8058(7) 0.3956(17) 0.7873(5) 0.311(9) Uani 1 1 d . . . . .
H25A H 0.763304 0.334020 0.766449 0.467 Uiso 1 1 calc R U . . .
H25B H 0.842842 0.451177 0.766103 0.467 Uiso 1 1 calc R U . . .
H25C H 0.846998 0.337531 0.810203 0.467 Uiso 1 1 calc R U . . .
C26 C 0.7929(7) 0.6037(18) 0.8527(5) 0.284(9) Uani 1 1 d . . . . .
H26A H 0.745901 0.657354 0.868179 0.426 Uiso 1 1 calc R U . . .
H26B H 0.833695 0.554950 0.878558 0.426 Uiso 1 1 calc R U . . .
H26C H 0.829539 0.668595 0.834458 0.426 Uiso 1 1 calc R U . . .
C27 C 0.5515(6) 0.4204(9) 0.7375(3) 0.179(4) Uani 1 1 d . . . . .
H27A H 0.513219 0.501829 0.744545 0.269 Uiso 1 1 calc R U . . .
H27B H 0.519912 0.365701 0.709871 0.269 Uiso 1 1 calc R U . . .
H27C H 0.611348 0.453729 0.728506 0.269 Uiso 1 1 calc R U . . .
C28 C 0.4650(5) 0.2853(9) 0.7985(4) 0.171(3) Uani 1 1 d . . . . .
H28A H 0.473779 0.227457 0.828777 0.256 Uiso 1 1 calc R U . . .
H28B H 0.430648 0.230723 0.771702 0.256 Uiso 1 1 calc R U . . .
H28C H 0.430053 0.370819 0.804964 0.256 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C3 1.881(4) . ?
Br2 C8 1.862(4) . ?
S1 C2 1.727(4) . ?
S1 C5 1.705(4) . ?
Si1 C5 1.876(4) . ?
Si1 C11 1.889(5) . ?
Si1 C12 1.875(5) . ?
Si1 C13 1.878(5) . ?
Si2 C10 1.882(4) . ?
Si2 C14 1.901(5) . ?
Si2 C15 1.834(7) . ?
Si2 C16 1.889(6) . ?
O1 C1 1.200(5) . ?
O2 C6 1.207(5) . ?
O3 C7 1.366(4) . ?
O3 C10 1.376(5) . ?
C1 C2 1.447(5) . ?
C1 C6 1.526(6) . ?
C2 C3 1.369(5) . ?
C3 C4 1.398(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(5) . ?
C6 C7 1.454(6) . ?
C7 C8 1.341(6) . ?
C8 C9 1.411(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.360(5) . ?
C11 H11 0.9800 . ?
C11 C17 1.526(8) . ?
C11 C18 1.524(7) . ?
C12 H12 0.9800 . ?
C12 C19 1.553(9) . ?
C12 C20 1.552(7) . ?
C13 H13 0.9800 . ?
C13 C21 1.568(7) . ?
C13 C22 1.538(8) . ?
C14 H14 0.9800 . ?
C14 C23 1.550(9) . ?
C14 C24 1.490(8) . ?
C15 H15 0.9800 . ?
C15 C25 1.565(14) . ?
C15 C26 1.424(12) . ?
C16 H16 0.9800 . ?
C16 C27 1.439(10) . ?
C16 C28 1.610(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 S1 C2 93.99(19) . . ?
C5 Si1 C11 107.61(19) . . ?
C5 Si1 C13 106.6(2) . . ?
C12 Si1 C5 107.2(2) . . ?
C12 Si1 C11 116.3(3) . . ?
C12 Si1 C13 109.0(3) . . ?
C13 Si1 C11 109.7(2) . . ?
C10 Si2 C14 105.5(2) . . ?
C10 Si2 C16 104.8(2) . . ?
C15 Si2 C10 106.9(3) . . ?
C15 Si2 C14 117.2(3) . . ?
C15 Si2 C16 111.7(4) . . ?
C16 Si2 C14 109.7(3) . . ?
C7 O3 C10 108.0(3) . . ?
O1 C1 C2 121.8(4) . . ?
O1 C1 C6 116.3(4) . . ?
C2 C1 C6 121.9(4) . . ?
C1 C2 S1 117.7(3) . . ?
C3 C2 S1 109.0(3) . . ?
C3 C2 C1 133.3(4) . . ?
C2 C3 Br1 124.7(3) . . ?
C2 C3 C4 114.0(3) . . ?
C4 C3 Br1 121.3(3) . . ?
C3 C4 H4 123.1 . . ?
C5 C4 C3 113.7(4) . . ?
C5 C4 H4 123.1 . . ?
S1 C5 Si1 121.8(2) . . ?
C4 C5 S1 109.3(3) . . ?
C4 C5 Si1 128.8(3) . . ?
O2 C6 C1 119.8(4) . . ?
O2 C6 C7 124.2(4) . . ?
C7 C6 C1 115.7(3) . . ?
O3 C7 C6 115.8(3) . . ?
C8 C7 O3 109.0(3) . . ?
C8 C7 C6 135.1(4) . . ?
C7 C8 Br2 126.1(3) . . ?
C7 C8 C9 107.7(3) . . ?
C9 C8 Br2 126.2(3) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 C8 107.1(4) . . ?
C10 C9 H9 126.5 . . ?
O3 C10 Si2 115.1(3) . . ?
C9 C10 Si2 136.5(3) . . ?
C9 C10 O3 108.2(3) . . ?
Si1 C11 H11 105.5 . . ?
C17 C11 Si1 115.2(4) . . ?
C17 C11 H11 105.5 . . ?
C18 C11 Si1 113.5(4) . . ?
C18 C11 H11 105.5 . . ?
C18 C11 C17 110.8(5) . . ?
Si1 C12 H12 106.2 . . ?
C19 C12 Si1 113.0(4) . . ?
C19 C12 H12 106.2 . . ?
C20 C12 Si1 112.6(4) . . ?
C20 C12 H12 106.2 . . ?
C20 C12 C19 111.9(6) . . ?
Si1 C13 H13 107.2 . . ?
C21 C13 Si1 112.0(4) . . ?
C21 C13 H13 107.2 . . ?
C22 C13 Si1 112.2(4) . . ?
C22 C13 H13 107.2 . . ?
C22 C13 C21 110.8(5) . . ?
Si2 C14 H14 107.3 . . ?
C23 C14 Si2 111.0(5) . . ?
C23 C14 H14 107.3 . . ?
C24 C14 Si2 112.9(4) . . ?
C24 C14 H14 107.3 . . ?
C24 C14 C23 110.7(5) . . ?
Si2 C15 H15 101.6 . . ?
C25 C15 Si2 108.5(7) . . ?
C25 C15 H15 101.6 . . ?
C26 C15 Si2 118.0(6) . . ?
C26 C15 H15 101.6 . . ?
C26 C15 C25 121.6(9) . . ?
Si2 C16 H16 106.3 . . ?
C27 C16 Si2 118.0(6) . . ?
C27 C16 H16 106.3 . . ?
C27 C16 C28 108.4(6) . . ?
C28 C16 Si2 110.7(5) . . ?
C28 C16 H16 106.3 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 H26A 109.5 . . ?
C15 C26 H26B 109.5 . . ?
C15 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C27 H27A 109.5 . . ?
C16 C27 H27B 109.5 . . ?
C16 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C28 H28A 109.5 . . ?
C16 C28 H28B 109.5 . . ?
C16 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C3 C4 C5 -178.8(3) . . . . ?
Br2 C8 C9 C10 178.2(3) . . . . ?
S1 C2 C3 Br1 179.2(2) . . . . ?
S1 C2 C3 C4 0.1(4) . . . . ?
O1 C1 C2 S1 0.1(6) . . . . ?
O1 C1 C2 C3 178.7(4) . . . . ?
O1 C1 C6 O2 85.5(6) . . . . ?
O1 C1 C6 C7 -89.0(5) . . . . ?
O2 C6 C7 O3 -179.1(4) . . . . ?
O2 C6 C7 C8 4.8(8) . . . . ?
O3 C7 C8 Br2 -178.8(3) . . . . ?
O3 C7 C8 C9 -0.6(5) . . . . ?
C1 C2 C3 Br1 0.5(6) . . . . ?
C1 C2 C3 C4 -178.6(4) . . . . ?
C1 C6 C7 O3 -4.9(5) . . . . ?
C1 C6 C7 C8 179.0(5) . . . . ?
C2 S1 C5 Si1 -175.6(2) . . . . ?
C2 S1 C5 C4 0.6(3) . . . . ?
C2 C1 C6 O2 -93.9(5) . . . . ?
C2 C1 C6 C7 91.6(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 S1 -0.6(5) . . . . ?
C3 C4 C5 Si1 175.2(3) . . . . ?
C5 S1 C2 C1 178.6(3) . . . . ?
C5 S1 C2 C3 -0.4(3) . . . . ?
C5 Si1 C11 C17 55.5(5) . . . . ?
C5 Si1 C11 C18 -175.3(4) . . . . ?
C5 Si1 C12 C19 -67.5(5) . . . . ?
C5 Si1 C12 C20 164.5(5) . . . . ?
C5 Si1 C13 C21 -63.9(5) . . . . ?
C5 Si1 C13 C22 61.3(4) . . . . ?
C6 C1 C2 S1 179.4(3) . . . . ?
C6 C1 C2 C3 -2.0(7) . . . . ?
C6 C7 C8 Br2 -2.6(8) . . . . ?
C6 C7 C8 C9 175.6(5) . . . . ?
C7 O3 C10 Si2 175.8(3) . . . . ?
C7 O3 C10 C9 -1.0(4) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C8 C9 C10 Si2 -175.2(4) . . . . ?
C8 C9 C10 O3 0.6(5) . . . . ?
C10 Si2 C15 C25 -174.3(7) . . . . ?
C10 Si2 C15 C26 42.2(10) . . . . ?
C10 Si2 C16 C27 77.7(6) . . . . ?
C10 Si2 C16 C28 -48.0(5) . . . . ?
C10 O3 C7 C6 -176.1(3) . . . . ?
C10 O3 C7 C8 1.0(4) . . . . ?
C11 Si1 C5 S1 -148.7(3) . . . . ?
C11 Si1 C5 C4 35.9(4) . . . . ?
C11 Si1 C12 C19 52.9(5) . . . . ?
C11 Si1 C12 C20 -75.1(6) . . . . ?
C11 Si1 C13 C21 179.8(4) . . . . ?
C11 Si1 C13 C22 -54.9(4) . . . . ?
C12 Si1 C5 S1 -22.9(4) . . . . ?
C12 Si1 C5 C4 161.6(4) . . . . ?
C12 Si1 C11 C17 -64.6(5) . . . . ?
C12 Si1 C11 C18 64.6(5) . . . . ?
C12 Si1 C13 C21 51.5(5) . . . . ?
C12 Si1 C13 C22 176.7(4) . . . . ?
C13 Si1 C5 S1 93.7(3) . . . . ?
C13 Si1 C5 C4 -81.7(4) . . . . ?
C13 Si1 C11 C17 171.1(4) . . . . ?
C13 Si1 C11 C18 -59.7(5) . . . . ?
C13 Si1 C12 C19 177.6(4) . . . . ?
C13 Si1 C12 C20 49.5(6) . . . . ?
C14 Si2 C10 O3 -172.5(3) . . . . ?
C14 Si2 C10 C9 3.0(5) . . . . ?
C14 Si2 C15 C25 67.6(8) . . . . ?
C14 Si2 C15 C26 -75.9(10) . . . . ?
C14 Si2 C16 C27 -169.5(5) . . . . ?
C14 Si2 C16 C28 64.9(5) . . . . ?
C15 Si2 C10 O3 62.1(4) . . . . ?
C15 Si2 C10 C9 -122.4(5) . . . . ?
C15 Si2 C16 C27 -37.8(6) . . . . ?
C15 Si2 C16 C28 -163.4(5) . . . . ?
C16 Si2 C10 O3 -56.6(4) . . . . ?
C16 Si2 C10 C9 118.9(5) . . . . ?
C16 Si2 C15 C25 -60.2(8) . . . . ?
C16 Si2 C15 C26 156.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.228
_oxdiff_exptl_absorpt_empirical_full_min 0.539
####################################################################### 
# 
# 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_OO_173K
_database_code_depnum_ccdc_archive 'CCDC 2189551'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2022-04-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 Br2 O4 Si2'
_chemical_formula_sum            'C28 H44 Br2 O4 Si2'
_chemical_formula_weight         660.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H44Br2O4Si2
_chemical_oxdiff_usercomment     mk404-3-100d-2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.3539(4)
_cell_length_b                   14.7515(3)
_cell_length_c                   29.2022(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.737(2)
_cell_angle_gamma                90
_cell_volume                     6537.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20522
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.8350
_cell_measurement_theta_min      1.5530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            73988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.598
_diffrn_reflns_theta_min         1.550
_diffrn_ambient_temperature      173
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  16.00   0.50   10.45    --   -7.00 -60.00-121.00  192
  2  ω    -29.00  67.00   0.50   10.45    --   -7.00  60.00  18.00  192
  3  ω    -11.00  52.00   0.50   10.45    --   12.47 -99.00-180.00  126
  4  ω    -11.00  52.00   0.50   10.45    --   12.47 -99.00 120.00  126
  5  ω    -68.00  24.00   0.50   10.45    --   12.47 -19.00-120.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0275001000
_diffrn_orient_matrix_UB_12      -0.0212798000
_diffrn_orient_matrix_UB_13      -0.0185829000
_diffrn_orient_matrix_UB_21      -0.0361815000
_diffrn_orient_matrix_UB_22      0.0265102000
_diffrn_orient_matrix_UB_23      0.0047147000
_diffrn_orient_matrix_UB_31      0.0109734000
_diffrn_orient_matrix_UB_32      0.0340168000
_diffrn_orient_matrix_UB_33      -0.0153333000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-R
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10230
_reflns_number_total             16541
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         16541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0782
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+40.9639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.1998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C20(H20), C21(H21), C22(H22), C39(H39),
 C40(H40), C41(H41), C48(H48), C49(H49), C50(H50)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C32(H32), C37(H37)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.32424(5) 0.32920(5) 0.76217(3) 0.0500(2) Uani 1 1 d . . . . .
Br2 Br 0.61226(5) 0.51464(4) 0.79785(2) 0.04330(18) Uani 1 1 d . . . . .
Si1 Si 0.19812(10) 0.13510(11) 0.58831(6) 0.0273(3) Uani 1 1 d . . . . .
Si2 Si 0.34810(12) 0.60505(11) 0.63652(7) 0.0366(4) Uani 1 1 d . . . . .
O1 O 0.5199(3) 0.2565(4) 0.65618(18) 0.0503(13) Uani 1 1 d . . . . .
O2 O 0.3474(2) 0.2142(2) 0.63909(13) 0.0255(8) Uani 1 1 d . . . . .
O3 O 0.5662(3) 0.3040(3) 0.75546(17) 0.0459(12) Uani 1 1 d . . . . .
O4 O 0.4424(3) 0.4607(2) 0.68174(14) 0.0300(9) Uani 1 1 d . . . . .
C1 C 0.4728(4) 0.2808(4) 0.6834(2) 0.0294(13) Uani 1 1 d . . . . .
C2 C 0.3800(4) 0.2589(4) 0.6790(2) 0.0268(12) Uani 1 1 d . . . . .
C3 C 0.3147(4) 0.2717(4) 0.7045(2) 0.0306(13) Uani 1 1 d . . . . .
C4 C 0.2376(4) 0.2332(4) 0.6799(2) 0.0333(14) Uani 1 1 d . . . . .
H4 H 0.182573 0.231314 0.689468 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2584(3) 0.1994(4) 0.6398(2) 0.0267(12) Uani 1 1 d . . . . .
C6 C 0.5173(4) 0.3397(4) 0.7241(2) 0.0280(12) Uani 1 1 d . . . . .
C7 C 0.5011(4) 0.4358(4) 0.7194(2) 0.0280(12) Uani 1 1 d . . . . .
C8 C 0.5297(4) 0.5112(4) 0.7439(2) 0.0276(12) Uani 1 1 d . . . . .
C9 C 0.4860(4) 0.5859(4) 0.7210(2) 0.0346(14) Uani 1 1 d . . . . .
H9 H 0.492722 0.646215 0.730089 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4320(4) 0.5541(4) 0.6829(2) 0.0331(14) Uani 1 1 d . . . . .
C11 C 0.2765(4) 0.1202(4) 0.5448(2) 0.0352(14) Uani 1 1 d . . . . .
H11 H 0.242698 0.090902 0.517632 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1698(4) 0.0211(4) 0.6112(2) 0.0359(14) Uani 1 1 d . . . . .
H12 H 0.225602 -0.008436 0.623477 0.043 Uiso 1 1 calc R U . . .
C13 C 0.0965(4) 0.2010(4) 0.5623(2) 0.0342(14) Uani 1 1 d . . . . .
H13 H 0.049301 0.183422 0.579603 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3105(5) 0.2108(5) 0.5278(2) 0.0471(17) Uani 1 1 d . . . . .
H14A H 0.261362 0.249098 0.516447 0.071 Uiso 1 1 calc R U . . .
H14B H 0.344335 0.199287 0.503337 0.071 Uiso 1 1 calc R U . . .
H14C H 0.346960 0.240466 0.553017 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3543(4) 0.0573(5) 0.5616(3) 0.0456(17) Uani 1 1 d . . . . .
H15A H 0.389412 0.083223 0.588427 0.068 Uiso 1 1 calc R U . . .
H15B H 0.389689 0.049941 0.537467 0.068 Uiso 1 1 calc R U . . .
H15C H 0.332492 -0.000787 0.569528 0.068 Uiso 1 1 calc R U . . .
C16 C 0.1222(5) -0.0413(4) 0.5731(3) 0.0502(19) Uani 1 1 d . . . . .
H16A H 0.064183 -0.018195 0.562578 0.075 Uiso 1 1 calc R U . . .
H16B H 0.117953 -0.101262 0.585321 0.075 Uiso 1 1 calc R U . . .
H16C H 0.154945 -0.043369 0.547568 0.075 Uiso 1 1 calc R U . . .
C17 C 0.1157(5) 0.0269(5) 0.6511(3) 0.0501(18) Uani 1 1 d . . . . .
H17A H 0.148834 0.058914 0.676633 0.075 Uiso 1 1 calc R U . . .
H17B H 0.102908 -0.033214 0.660861 0.075 Uiso 1 1 calc R U . . .
H17C H 0.061599 0.058446 0.640914 0.075 Uiso 1 1 calc R U . . .
C18 C 0.0655(5) 0.1745(6) 0.5118(2) 0.0492(18) Uani 1 1 d . . . . .
H18A H 0.111692 0.186414 0.493784 0.074 Uiso 1 1 calc R U . . .
H18B H 0.014335 0.209325 0.499725 0.074 Uiso 1 1 calc R U . . .
H18C H 0.051177 0.111135 0.510089 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1065(5) 0.3041(5) 0.5673(3) 0.055(2) Uani 1 1 d . . . . .
H19A H 0.123761 0.319270 0.599307 0.082 Uiso 1 1 calc R U . . .
H19B H 0.051269 0.332704 0.555880 0.082 Uiso 1 1 calc R U . . .
H19C H 0.150633 0.324773 0.549693 0.082 Uiso 1 1 calc R U . . .
C20 C 0.3493(7) 0.5368(9) 0.5829(3) 0.096(4) Uani 1 1 d . . . . .
H20 H 0.330210 0.478925 0.594449 0.115 Uiso 1 1 calc R U . . .
C21 C 0.2385(5) 0.5934(5) 0.6582(3) 0.0502(18) Uani 1 1 d . . . . .
H21 H 0.194574 0.625235 0.636059 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3789(5) 0.7291(5) 0.6355(3) 0.058(2) Uani 1 1 d . . . . .
H22 H 0.382416 0.749560 0.667661 0.070 Uiso 1 1 calc R U . . .
C23 C 0.4217(11) 0.5074(15) 0.5677(4) 0.211(12) Uani 1 1 d . . . . .
H23A H 0.442050 0.552707 0.548225 0.317 Uiso 1 1 calc R U . . .
H23B H 0.408619 0.452588 0.550270 0.317 Uiso 1 1 calc R U . . .
H23C H 0.466657 0.495625 0.593629 0.317 Uiso 1 1 calc R U . . .
C24 C 0.2684(8) 0.5549(9) 0.5464(4) 0.123(5) Uani 1 1 d . . . . .
H24A H 0.273865 0.613414 0.532678 0.184 Uiso 1 1 calc R U . . .
H24B H 0.216237 0.553612 0.560824 0.184 Uiso 1 1 calc R U . . .
H24C H 0.264344 0.509142 0.522806 0.184 Uiso 1 1 calc R U . . .
C25 C 0.2073(6) 0.4957(6) 0.6605(4) 0.081(3) Uani 1 1 d . . . . .
H25A H 0.206522 0.467335 0.630890 0.122 Uiso 1 1 calc R U . . .
H25B H 0.148982 0.494998 0.668632 0.122 Uiso 1 1 calc R U . . .
H25C H 0.246645 0.463340 0.683522 0.122 Uiso 1 1 calc R U . . .
C26 C 0.2393(7) 0.6383(7) 0.7046(4) 0.089(3) Uani 1 1 d . . . . .
H26A H 0.272206 0.601680 0.728372 0.134 Uiso 1 1 calc R U . . .
H26B H 0.179960 0.644988 0.710746 0.134 Uiso 1 1 calc R U . . .
H26C H 0.266342 0.696993 0.704356 0.134 Uiso 1 1 calc R U . . .
C27 C 0.3062(7) 0.7857(6) 0.6084(4) 0.085(3) Uani 1 1 d . . . . .
H27A H 0.322563 0.848519 0.610511 0.127 Uiso 1 1 calc R U . . .
H27B H 0.252570 0.777057 0.620912 0.127 Uiso 1 1 calc R U . . .
H27C H 0.297630 0.767229 0.576460 0.127 Uiso 1 1 calc R U . . .
C28 C 0.4688(6) 0.7479(7) 0.6227(4) 0.090(3) Uani 1 1 d . . . . .
H28A H 0.469342 0.731278 0.590977 0.135 Uiso 1 1 calc R U . . .
H28B H 0.512343 0.713176 0.642359 0.135 Uiso 1 1 calc R U . . .
H28C H 0.482024 0.811321 0.626683 0.135 Uiso 1 1 calc R U . . .
Br3 Br 0.81581(5) 0.36730(5) 0.75019(3) 0.0530(2) Uani 1 1 d . . . . .
Br4 Br 1.10524(5) 0.51955(5) 0.79804(2) 0.04432(19) Uani 1 1 d . . . . .
Si3 Si 0.69836(10) 0.13719(11) 0.58797(6) 0.0269(3) Uani 1 1 d . . . . .
Si4 Si 0.86192(12) 0.60425(11) 0.62760(6) 0.0355(4) Uani 1 1 d . . . . .
O5 O 1.0234(3) 0.2413(3) 0.66207(18) 0.0480(12) Uani 1 1 d . . . . .
O6 O 0.8491(2) 0.2143(2) 0.63921(13) 0.0250(8) Uani 1 1 d . . . . .
O7 O 1.0642(3) 0.3084(3) 0.75697(16) 0.0462(12) Uani 1 1 d . . . . .
O8 O 0.9506(3) 0.4618(2) 0.67719(14) 0.0289(9) Uani 1 1 d . . . . .
C29 C 0.9740(4) 0.2793(4) 0.6845(2) 0.0282(12) Uani 1 1 d . . . . .
C30 C 0.8806(4) 0.2665(3) 0.67687(19) 0.0261(12) Uani 1 1 d . . . . .
C31 C 0.8115(4) 0.2931(4) 0.6976(2) 0.0334(14) Uani 1 1 d . . . . .
C32 C 0.7343(4) 0.2561(4) 0.6728(2) 0.0391(16) Uani 1 1 d . . . . .
H32 H 0.677279 0.262923 0.679317 0.047 Uiso 1 1 calc R U . . .
C33 C 0.7596(4) 0.2080(4) 0.6370(2) 0.0297(13) Uani 1 1 d . . . . .
C34 C 1.0186(4) 0.3421(4) 0.7241(2) 0.0285(13) Uani 1 1 d . . . . .
C35 C 1.0047(4) 0.4375(4) 0.7170(2) 0.0277(12) Uani 1 1 d . . . . .
C36 C 1.0299(4) 0.5138(4) 0.74186(19) 0.0267(12) Uani 1 1 d . . . . .
C37 C 0.9880(4) 0.5879(4) 0.7170(2) 0.0347(14) Uani 1 1 d . . . . .
H37 H 0.992414 0.648341 0.726042 0.042 Uiso 1 1 calc R U . . .
C38 C 0.9400(4) 0.5550(4) 0.6774(2) 0.0303(13) Uani 1 1 d . . . . .
C39 C 0.7774(4) 0.1153(4) 0.5456(2) 0.0322(13) Uani 1 1 d . . . . .
H39 H 0.743587 0.084591 0.518889 0.039 Uiso 1 1 calc R U . . .
C40 C 0.6688(4) 0.0266(4) 0.6149(2) 0.0349(14) Uani 1 1 d . . . . .
H40 H 0.724370 -0.002094 0.628480 0.042 Uiso 1 1 calc R U . . .
C41 C 0.5968(4) 0.2003(4) 0.5598(2) 0.0329(14) Uani 1 1 d . . . . .
H41 H 0.549695 0.185573 0.577805 0.039 Uiso 1 1 calc R U . . .
C42 C 0.8131(4) 0.2035(5) 0.5272(2) 0.0421(16) Uani 1 1 d . . . . .
H42A H 0.764631 0.241823 0.514775 0.063 Uiso 1 1 calc R U . . .
H42B H 0.847350 0.189288 0.503222 0.063 Uiso 1 1 calc R U . . .
H42C H 0.849411 0.234378 0.551987 0.063 Uiso 1 1 calc R U . . .
C43 C 0.8537(4) 0.0523(5) 0.5640(2) 0.0427(16) Uani 1 1 d . . . . .
H43A H 0.888172 0.079213 0.590749 0.064 Uiso 1 1 calc R U . . .
H43B H 0.890152 0.043129 0.540423 0.064 Uiso 1 1 calc R U . . .
H43C H 0.830888 -0.004890 0.572364 0.064 Uiso 1 1 calc R U . . .
C44 C 0.6218(5) -0.0396(4) 0.5791(3) 0.0501(19) Uani 1 1 d . . . . .
H44A H 0.564708 -0.016049 0.566879 0.075 Uiso 1 1 calc R U . . .
H44B H 0.615266 -0.097105 0.593612 0.075 Uiso 1 1 calc R U . . .
H44C H 0.655883 -0.047183 0.554425 0.075 Uiso 1 1 calc R U . . .
C45 C 0.6146(5) 0.0395(5) 0.6541(3) 0.0492(18) Uani 1 1 d . . . . .
H45A H 0.602623 -0.018567 0.666636 0.074 Uiso 1 1 calc R U . . .
H45B H 0.560048 0.068942 0.642301 0.074 Uiso 1 1 calc R U . . .
H45C H 0.647013 0.076140 0.677990 0.074 Uiso 1 1 calc R U . . .
C46 C 0.5657(5) 0.1672(5) 0.5105(2) 0.0472(17) Uani 1 1 d . . . . .
H46A H 0.611037 0.177857 0.491843 0.071 Uiso 1 1 calc R U . . .
H46B H 0.513337 0.199460 0.497640 0.071 Uiso 1 1 calc R U . . .
H46C H 0.553151 0.103495 0.511009 0.071 Uiso 1 1 calc R U . . .
C47 C 0.6058(5) 0.3040(5) 0.5608(3) 0.0534(19) Uani 1 1 d . . . . .
H47A H 0.624520 0.323747 0.592071 0.080 Uiso 1 1 calc R U . . .
H47B H 0.549987 0.331002 0.549128 0.080 Uiso 1 1 calc R U . . .
H47C H 0.648675 0.321994 0.541812 0.080 Uiso 1 1 calc R U . . .
C48 C 0.8973(6) 0.5617(5) 0.5723(3) 0.057(2) Uani 1 1 d . . . . .
H48 H 0.861525 0.593641 0.546661 0.069 Uiso 1 1 calc R U . . .
C49 C 0.7522(5) 0.5553(6) 0.6340(3) 0.067(2) Uani 1 1 d . . . . .
H49 H 0.762295 0.489944 0.637907 0.080 Uiso 1 1 calc R U . . .
C50 C 0.8684(5) 0.7299(4) 0.6373(3) 0.0469(18) Uani 1 1 d . . . . .
H50 H 0.861208 0.739165 0.669799 0.056 Uiso 1 1 calc R U . . .
C51 C 0.9950(6) 0.5813(8) 0.5686(4) 0.089(3) Uani 1 1 d . . . . .
H51A H 1.032315 0.546076 0.591223 0.134 Uiso 1 1 calc R U . . .
H51B H 1.006970 0.644614 0.574009 0.134 Uiso 1 1 calc R U . . .
H51C H 1.006275 0.565475 0.538126 0.134 Uiso 1 1 calc R U . . .
C52 C 0.8806(7) 0.4598(6) 0.5644(3) 0.077(3) Uani 1 1 d . . . . .
H52A H 0.892956 0.443375 0.534269 0.116 Uiso 1 1 calc R U . . .
H52B H 0.820117 0.446462 0.566487 0.116 Uiso 1 1 calc R U . . .
H52C H 0.918221 0.426038 0.587598 0.116 Uiso 1 1 calc R U . . .
C53 C 0.6813(6) 0.5647(8) 0.5903(5) 0.113(5) Uani 1 1 d . . . . .
H53A H 0.630022 0.530379 0.594610 0.169 Uiso 1 1 calc R U . . .
H53B H 0.704439 0.542058 0.563791 0.169 Uiso 1 1 calc R U . . .
H53C H 0.665670 0.627326 0.585608 0.169 Uiso 1 1 calc R U . . .
C54 C 0.7198(8) 0.5858(8) 0.6774(4) 0.108(4) Uani 1 1 d . . . . .
H54A H 0.701706 0.648040 0.674227 0.162 Uiso 1 1 calc R U . . .
H54B H 0.766381 0.579883 0.703201 0.162 Uiso 1 1 calc R U . . .
H54C H 0.670727 0.548974 0.682635 0.162 Uiso 1 1 calc R U . . .
C55 C 0.7928(7) 0.7823(6) 0.6085(3) 0.078(3) Uani 1 1 d . . . . .
H55A H 0.798563 0.845703 0.615751 0.117 Uiso 1 1 calc R U . . .
H55B H 0.737452 0.760534 0.615603 0.117 Uiso 1 1 calc R U . . .
H55C H 0.795135 0.773439 0.576155 0.117 Uiso 1 1 calc R U . . .
C56 C 0.9568(6) 0.7733(5) 0.6319(3) 0.070(3) Uani 1 1 d . . . . .
H56A H 0.963476 0.773848 0.599723 0.105 Uiso 1 1 calc R U . . .
H56B H 1.003878 0.738932 0.649101 0.105 Uiso 1 1 calc R U . . .
H56C H 0.958542 0.834333 0.643395 0.105 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C3 1.871(6) . ?
Br2 C8 1.866(6) . ?
Si1 C5 1.895(6) . ?
Si1 C11 1.890(6) . ?
Si1 C12 1.884(6) . ?
Si1 C13 1.897(6) . ?
Si2 C10 1.879(6) . ?
Si2 C20 1.864(9) . ?
Si2 C21 1.894(8) . ?
Si2 C22 1.891(8) . ?
O1 C1 1.207(7) . ?
O2 C2 1.368(7) . ?
O2 C5 1.387(6) . ?
O3 C6 1.213(7) . ?
O4 C7 1.362(7) . ?
O4 C10 1.388(7) . ?
C1 C2 1.447(8) . ?
C1 C6 1.546(8) . ?
C2 C3 1.350(8) . ?
C3 C4 1.407(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.356(8) . ?
C6 C7 1.442(8) . ?
C7 C8 1.359(8) . ?
C8 C9 1.407(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(9) . ?
C11 H11 0.9800 . ?
C11 C14 1.546(9) . ?
C11 C15 1.534(9) . ?
C12 H12 0.9800 . ?
C12 C16 1.541(9) . ?
C12 C17 1.533(9) . ?
C13 H13 0.9800 . ?
C13 C18 1.530(9) . ?
C13 C19 1.533(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C23 1.331(15) . ?
C20 C24 1.532(13) . ?
C21 H21 0.9800 . ?
C21 C25 1.523(10) . ?
C21 C26 1.508(12) . ?
C22 H22 0.9800 . ?
C22 C27 1.517(11) . ?
C22 C28 1.510(12) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Br3 C31 1.878(6) . ?
Br4 C36 1.860(6) . ?
Si3 C33 1.903(6) . ?
Si3 C39 1.888(6) . ?
Si3 C40 1.896(6) . ?
Si3 C41 1.894(6) . ?
Si4 C38 1.884(6) . ?
Si4 C48 1.887(8) . ?
Si4 C49 1.868(8) . ?
Si4 C50 1.875(7) . ?
O5 C29 1.212(7) . ?
O6 C30 1.369(6) . ?
O6 C33 1.370(6) . ?
O7 C34 1.205(7) . ?
O8 C35 1.368(7) . ?
O8 C38 1.384(7) . ?
C29 C30 1.430(8) . ?
C29 C34 1.557(8) . ?
C30 C31 1.358(8) . ?
C31 C32 1.403(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(8) . ?
C34 C35 1.434(8) . ?
C35 C36 1.364(8) . ?
C36 C37 1.411(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.363(8) . ?
C39 H39 0.9800 . ?
C39 C42 1.541(9) . ?
C39 C43 1.527(8) . ?
C40 H40 0.9800 . ?
C40 C44 1.530(9) . ?
C40 C45 1.525(9) . ?
C41 H41 0.9800 . ?
C41 C46 1.527(9) . ?
C41 C47 1.535(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48 0.9800 . ?
C48 C51 1.547(12) . ?
C48 C52 1.536(12) . ?
C49 H49 0.9800 . ?
C49 C53 1.551(13) . ?
C49 C54 1.500(13) . ?
C50 H50 0.9800 . ?
C50 C55 1.535(10) . ?
C50 C56 1.532(11) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Si1 C13 109.5(3) . . ?
C11 Si1 C5 107.9(3) . . ?
C11 Si1 C13 111.0(3) . . ?
C12 Si1 C5 106.1(3) . . ?
C12 Si1 C11 109.8(3) . . ?
C12 Si1 C13 112.3(3) . . ?
C10 Si2 C21 105.6(3) . . ?
C10 Si2 C22 104.6(3) . . ?
C20 Si2 C10 107.3(4) . . ?
C20 Si2 C21 110.8(5) . . ?
C20 Si2 C22 118.3(5) . . ?
C22 Si2 C21 109.3(4) . . ?
C2 O2 C5 107.3(4) . . ?
C7 O4 C10 108.2(4) . . ?
O1 C1 C2 123.8(6) . . ?
O1 C1 C6 115.7(5) . . ?
C2 C1 C6 120.5(5) . . ?
O2 C2 C1 114.2(5) . . ?
C3 C2 O2 109.3(5) . . ?
C3 C2 C1 136.4(5) . . ?
C2 C3 Br1 126.6(5) . . ?
C2 C3 C4 107.4(5) . . ?
C4 C3 Br1 126.0(5) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 C3 107.5(5) . . ?
C5 C4 H4 126.3 . . ?
O2 C5 Si1 115.5(4) . . ?
C4 C5 Si1 136.0(4) . . ?
C4 C5 O2 108.4(5) . . ?
O3 C6 C1 119.1(5) . . ?
O3 C6 C7 125.3(5) . . ?
C7 C6 C1 115.5(5) . . ?
O4 C7 C6 115.2(5) . . ?
C8 C7 O4 109.0(5) . . ?
C8 C7 C6 135.8(6) . . ?
C7 C8 Br2 126.2(4) . . ?
C7 C8 C9 107.3(5) . . ?
C9 C8 Br2 126.5(4) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 C8 107.8(5) . . ?
C10 C9 H9 126.1 . . ?
O4 C10 Si2 116.6(4) . . ?
C9 C10 Si2 135.7(4) . . ?
C9 C10 O4 107.7(5) . . ?
Si1 C11 H11 106.5 . . ?
C14 C11 Si1 113.3(4) . . ?
C14 C11 H11 106.5 . . ?
C15 C11 Si1 113.6(5) . . ?
C15 C11 H11 106.5 . . ?
C15 C11 C14 110.0(5) . . ?
Si1 C12 H12 106.9 . . ?
C16 C12 Si1 112.8(5) . . ?
C16 C12 H12 106.9 . . ?
C17 C12 Si1 113.7(4) . . ?
C17 C12 H12 106.9 . . ?
C17 C12 C16 109.3(6) . . ?
Si1 C13 H13 106.5 . . ?
C18 C13 Si1 111.8(4) . . ?
C18 C13 H13 106.5 . . ?
C18 C13 C19 110.9(6) . . ?
C19 C13 Si1 114.0(5) . . ?
C19 C13 H13 106.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20 98.0 . . ?
C23 C20 Si2 124.8(10) . . ?
C23 C20 H20 98.0 . . ?
C23 C20 C24 117.1(10) . . ?
C24 C20 Si2 112.3(7) . . ?
C24 C20 H20 98.0 . . ?
Si2 C21 H21 107.1 . . ?
C25 C21 Si2 113.7(6) . . ?
C25 C21 H21 107.1 . . ?
C26 C21 Si2 112.0(6) . . ?
C26 C21 H21 107.1 . . ?
C26 C21 C25 109.6(8) . . ?
Si2 C22 H22 105.1 . . ?
C27 C22 Si2 112.0(6) . . ?
C27 C22 H22 105.1 . . ?
C28 C22 Si2 115.0(6) . . ?
C28 C22 H22 105.1 . . ?
C28 C22 C27 113.4(7) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C39 Si3 C33 107.1(3) . . ?
C39 Si3 C40 110.0(3) . . ?
C39 Si3 C41 111.7(3) . . ?
C40 Si3 C33 106.4(3) . . ?
C41 Si3 C33 109.7(3) . . ?
C41 Si3 C40 111.7(3) . . ?
C38 Si4 C48 107.4(3) . . ?
C49 Si4 C38 104.6(3) . . ?
C49 Si4 C48 109.8(4) . . ?
C49 Si4 C50 113.2(4) . . ?
C50 Si4 C38 104.6(3) . . ?
C50 Si4 C48 116.3(4) . . ?
C30 O6 C33 107.8(4) . . ?
C35 O8 C38 108.2(4) . . ?
O5 C29 C30 123.3(5) . . ?
O5 C29 C34 115.9(5) . . ?
C30 C29 C34 120.8(5) . . ?
O6 C30 C29 115.0(5) . . ?
C31 C30 O6 108.4(5) . . ?
C31 C30 C29 136.5(5) . . ?
C30 C31 Br3 126.9(5) . . ?
C30 C31 C32 108.2(5) . . ?
C32 C31 Br3 124.9(5) . . ?
C31 C32 H32 126.8 . . ?
C33 C32 C31 106.4(5) . . ?
C33 C32 H32 126.8 . . ?
O6 C33 Si3 116.7(4) . . ?
C32 C33 Si3 134.1(5) . . ?
C32 C33 O6 109.2(5) . . ?
O7 C34 C29 118.8(5) . . ?
O7 C34 C35 125.3(5) . . ?
C35 C34 C29 115.9(5) . . ?
O8 C35 C34 116.0(5) . . ?
C36 C35 O8 108.9(5) . . ?
C36 C35 C34 135.1(6) . . ?
C35 C36 Br4 126.6(4) . . ?
C35 C36 C37 107.1(5) . . ?
C37 C36 Br4 126.3(4) . . ?
C36 C37 H37 126.1 . . ?
C38 C37 C36 107.8(5) . . ?
C38 C37 H37 126.1 . . ?
O8 C38 Si4 116.2(4) . . ?
C37 C38 Si4 135.7(5) . . ?
C37 C38 O8 108.0(5) . . ?
Si3 C39 H39 106.6 . . ?
C42 C39 Si3 112.5(4) . . ?
C42 C39 H39 106.6 . . ?
C43 C39 Si3 114.2(4) . . ?
C43 C39 H39 106.6 . . ?
C43 C39 C42 110.0(5) . . ?
Si3 C40 H40 106.9 . . ?
C44 C40 Si3 112.5(5) . . ?
C44 C40 H40 106.9 . . ?
C45 C40 Si3 113.4(4) . . ?
C45 C40 H40 106.9 . . ?
C45 C40 C44 109.7(6) . . ?
Si3 C41 H41 106.5 . . ?
C46 C41 Si3 111.7(4) . . ?
C46 C41 H41 106.5 . . ?
C46 C41 C47 110.5(6) . . ?
C47 C41 Si3 114.5(5) . . ?
C47 C41 H41 106.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si4 C48 H48 107.1 . . ?
C51 C48 Si4 114.0(6) . . ?
C51 C48 H48 107.1 . . ?
C52 C48 Si4 113.0(6) . . ?
C52 C48 H48 107.1 . . ?
C52 C48 C51 108.3(7) . . ?
Si4 C49 H49 105.2 . . ?
C53 C49 Si4 114.5(7) . . ?
C53 C49 H49 105.2 . . ?
C54 C49 Si4 112.8(7) . . ?
C54 C49 H49 105.2 . . ?
C54 C49 C53 112.8(9) . . ?
Si4 C50 H50 105.9 . . ?
C55 C50 Si4 113.4(5) . . ?
C55 C50 H50 105.9 . . ?
C56 C50 Si4 115.1(5) . . ?
C56 C50 H50 105.9 . . ?
C56 C50 C55 109.9(7) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C3 C4 C5 179.4(4) . . . . ?
Br2 C8 C9 C10 179.4(5) . . . . ?
O1 C1 C2 O2 -5.2(9) . . . . ?
O1 C1 C2 C3 175.4(7) . . . . ?
O1 C1 C6 O3 -74.8(8) . . . . ?
O1 C1 C6 C7 100.9(7) . . . . ?
O2 C2 C3 Br1 179.9(4) . . . . ?
O2 C2 C3 C4 0.3(7) . . . . ?
O3 C6 C7 O4 -178.8(6) . . . . ?
O3 C6 C7 C8 0.4(12) . . . . ?
O4 C7 C8 Br2 -178.7(4) . . . . ?
O4 C7 C8 C9 0.8(7) . . . . ?
C1 C2 C3 Br1 -0.6(11) . . . . ?
C1 C2 C3 C4 179.8(6) . . . . ?
C1 C6 C7 O4 5.7(7) . . . . ?
C1 C6 C7 C8 -175.1(7) . . . . ?
C2 O2 C5 Si1 -178.5(4) . . . . ?
C2 O2 C5 C4 -1.1(6) . . . . ?
C2 C1 C6 O3 106.2(7) . . . . ?
C2 C1 C6 C7 -78.1(7) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C3 C4 C5 Si1 177.9(5) . . . . ?
C3 C4 C5 O2 1.3(7) . . . . ?
C5 Si1 C11 C14 -59.1(5) . . . . ?
C5 Si1 C11 C15 67.3(5) . . . . ?
C5 Si1 C12 C16 -178.4(5) . . . . ?
C5 Si1 C12 C17 56.4(5) . . . . ?
C5 Si1 C13 C18 157.9(5) . . . . ?
C5 Si1 C13 C19 31.1(6) . . . . ?
C5 O2 C2 C1 -179.2(5) . . . . ?
C5 O2 C2 C3 0.4(6) . . . . ?
C6 C1 C2 O2 173.7(5) . . . . ?
C6 C1 C2 C3 -5.7(10) . . . . ?
C6 C7 C8 Br2 2.1(11) . . . . ?
C6 C7 C8 C9 -178.4(7) . . . . ?
C7 O4 C10 Si2 -176.1(4) . . . . ?
C7 O4 C10 C9 1.1(7) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C8 C9 C10 Si2 175.8(5) . . . . ?
C8 C9 C10 O4 -0.6(7) . . . . ?
C10 Si2 C20 C23 -42.7(17) . . . . ?
C10 Si2 C20 C24 165.0(9) . . . . ?
C10 Si2 C21 C25 -67.8(7) . . . . ?
C10 Si2 C21 C26 57.1(7) . . . . ?
C10 Si2 C22 C27 -166.3(7) . . . . ?
C10 Si2 C22 C28 62.3(7) . . . . ?
C10 O4 C7 C6 178.2(5) . . . . ?
C10 O4 C7 C8 -1.2(6) . . . . ?
C11 Si1 C5 O2 -6.9(5) . . . . ?
C11 Si1 C5 C4 176.7(6) . . . . ?
C11 Si1 C12 C16 -62.1(5) . . . . ?
C11 Si1 C12 C17 172.8(5) . . . . ?
C11 Si1 C13 C18 38.9(6) . . . . ?
C11 Si1 C13 C19 -87.9(5) . . . . ?
C12 Si1 C5 O2 110.7(4) . . . . ?
C12 Si1 C5 C4 -65.7(7) . . . . ?
C12 Si1 C11 C14 -174.3(5) . . . . ?
C12 Si1 C11 C15 -47.9(5) . . . . ?
C12 Si1 C13 C18 -84.5(5) . . . . ?
C12 Si1 C13 C19 148.7(5) . . . . ?
C13 Si1 C5 O2 -127.9(4) . . . . ?
C13 Si1 C5 C4 55.7(7) . . . . ?
C13 Si1 C11 C14 60.9(5) . . . . ?
C13 Si1 C11 C15 -172.7(4) . . . . ?
C13 Si1 C12 C16 62.0(5) . . . . ?
C13 Si1 C12 C17 -63.1(6) . . . . ?
C20 Si2 C10 O4 -34.3(7) . . . . ?
C20 Si2 C10 C9 149.5(8) . . . . ?
C20 Si2 C21 C25 48.1(8) . . . . ?
C20 Si2 C21 C26 173.0(7) . . . . ?
C20 Si2 C22 C27 74.4(8) . . . . ?
C20 Si2 C22 C28 -57.0(8) . . . . ?
C21 Si2 C10 O4 83.9(5) . . . . ?
C21 Si2 C10 C9 -92.3(7) . . . . ?
C21 Si2 C20 C23 -157.5(15) . . . . ?
C21 Si2 C20 C24 50.1(11) . . . . ?
C21 Si2 C22 C27 -53.6(8) . . . . ?
C21 Si2 C22 C28 175.1(7) . . . . ?
C22 Si2 C10 O4 -160.8(5) . . . . ?
C22 Si2 C10 C9 23.0(8) . . . . ?
C22 Si2 C20 C23 75.3(16) . . . . ?
C22 Si2 C20 C24 -77.1(11) . . . . ?
C22 Si2 C21 C25 -179.9(6) . . . . ?
C22 Si2 C21 C26 -55.0(7) . . . . ?
Br3 C31 C32 C33 179.2(5) . . . . ?
Br4 C36 C37 C38 178.9(4) . . . . ?
O5 C29 C30 O6 -5.9(8) . . . . ?
O5 C29 C30 C31 174.2(7) . . . . ?
O5 C29 C34 O7 -67.1(8) . . . . ?
O5 C29 C34 C35 109.9(6) . . . . ?
O6 C30 C31 Br3 -179.0(4) . . . . ?
O6 C30 C31 C32 0.6(7) . . . . ?
O7 C34 C35 O8 179.7(6) . . . . ?
O7 C34 C35 C36 -3.8(12) . . . . ?
O8 C35 C36 Br4 -178.6(4) . . . . ?
O8 C35 C36 C37 1.5(7) . . . . ?
C29 C30 C31 Br3 1.0(11) . . . . ?
C29 C30 C31 C32 -179.4(7) . . . . ?
C29 C34 C35 O8 2.9(8) . . . . ?
C29 C34 C35 C36 179.4(6) . . . . ?
C30 O6 C33 Si3 -179.2(4) . . . . ?
C30 O6 C33 C32 0.3(7) . . . . ?
C30 C29 C34 O7 111.1(7) . . . . ?
C30 C29 C34 C35 -71.9(7) . . . . ?
C30 C31 C32 C33 -0.4(8) . . . . ?
C31 C32 C33 Si3 179.4(5) . . . . ?
C31 C32 C33 O6 0.1(7) . . . . ?
C33 Si3 C39 C42 -57.5(5) . . . . ?
C33 Si3 C39 C43 68.7(5) . . . . ?
C33 Si3 C40 C44 -177.9(5) . . . . ?
C33 Si3 C40 C45 56.9(5) . . . . ?
C33 Si3 C41 C46 157.7(5) . . . . ?
C33 Si3 C41 C47 31.0(6) . . . . ?
C33 O6 C30 C29 179.4(5) . . . . ?
C33 O6 C30 C31 -0.6(6) . . . . ?
C34 C29 C30 O6 176.1(5) . . . . ?
C34 C29 C30 C31 -3.9(10) . . . . ?
C34 C35 C36 Br4 4.8(10) . . . . ?
C34 C35 C36 C37 -175.2(7) . . . . ?
C35 O8 C38 Si4 -176.3(4) . . . . ?
C35 O8 C38 C37 0.5(6) . . . . ?
C35 C36 C37 C38 -1.1(7) . . . . ?
C36 C37 C38 Si4 176.2(5) . . . . ?
C36 C37 C38 O8 0.4(7) . . . . ?
C38 Si4 C48 C51 -54.6(7) . . . . ?
C38 Si4 C48 C52 69.6(6) . . . . ?
C38 Si4 C49 C53 -164.5(7) . . . . ?
C38 Si4 C49 C54 64.7(7) . . . . ?
C38 Si4 C50 C55 -164.7(6) . . . . ?
C38 Si4 C50 C56 67.5(6) . . . . ?
C38 O8 C35 C34 176.1(5) . . . . ?
C38 O8 C35 C36 -1.3(6) . . . . ?
C39 Si3 C40 C44 -62.2(5) . . . . ?
C39 Si3 C40 C45 172.6(5) . . . . ?
C39 Si3 C41 C46 39.1(5) . . . . ?
C39 Si3 C41 C47 -87.5(5) . . . . ?
C40 Si3 C39 C42 -172.7(4) . . . . ?
C40 Si3 C39 C43 -46.5(5) . . . . ?
C40 Si3 C41 C46 -84.6(5) . . . . ?
C40 Si3 C41 C47 148.7(5) . . . . ?
C41 Si3 C39 C42 62.6(5) . . . . ?
C41 Si3 C39 C43 -171.2(4) . . . . ?
C41 Si3 C40 C44 62.5(5) . . . . ?
C41 Si3 C40 C45 -62.8(6) . . . . ?
C48 Si4 C38 O8 -53.0(5) . . . . ?
C48 Si4 C38 C37 131.4(7) . . . . ?
C48 Si4 C49 C53 -49.5(8) . . . . ?
C48 Si4 C49 C54 179.7(7) . . . . ?
C48 Si4 C50 C55 77.0(7) . . . . ?
C48 Si4 C50 C56 -50.8(7) . . . . ?
C49 Si4 C38 O8 63.6(5) . . . . ?
C49 Si4 C38 C37 -112.0(7) . . . . ?
C49 Si4 C48 C51 -167.7(6) . . . . ?
C49 Si4 C48 C52 -43.5(7) . . . . ?
C49 Si4 C50 C55 -51.5(7) . . . . ?
C49 Si4 C50 C56 -179.3(6) . . . . ?
C50 Si4 C38 O8 -177.1(5) . . . . ?
C50 Si4 C38 C37 7.3(8) . . . . ?
C50 Si4 C48 C51 62.1(7) . . . . ?
C50 Si4 C48 C52 -173.7(6) . . . . ?
C50 Si4 C49 C53 82.3(8) . . . . ?
C50 Si4 C49 C54 -48.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.615
_oxdiff_exptl_absorpt_empirical_full_min 0.759
####################################################################### 
# 
# 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_SO-C
_database_code_depnum_ccdc_archive 'CCDC 2252306'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2023-03-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 Br2 O3 S Si2'
_chemical_formula_sum            'C28 H44 Br2 O3 S Si2'
_chemical_formula_weight         676.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H44Br2O3SSi2
_chemical_oxdiff_usercomment     300K-20sec
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2236(6)
_cell_length_b                   9.2423(4)
_cell_length_c                   26.4876(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.355(4)
_cell_angle_gamma                90
_cell_volume                     3460.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8355
_cell_measurement_temperature    300
_cell_measurement_theta_max      28.4430
_cell_measurement_theta_min      1.5420
_shelx_estimated_absorpt_T_max   0.635
_shelx_estimated_absorpt_T_min   0.240
_exptl_absorpt_coefficient_mu    2.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            41026
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.198
_diffrn_reflns_theta_min         1.558
_diffrn_ambient_temperature      300
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  15.00   0.50    3.81    --    0.96  80.00 -55.00   72
  2  ω      6.00  36.00   0.50    3.81    --    6.23 -99.00 -90.00   60
  3  ω      3.00  35.00   0.50    3.81    --    6.23 -99.00 120.00   64
  4  ω    -10.00  37.00   0.50    3.81    --    6.23 -99.00  30.00   94
  5  ω    -11.00  36.00   0.50    3.81    --    6.23 -99.00 -30.00   94
  6  ω    -41.00  23.00   0.50    3.81    --    0.96 -80.00-178.00  128
  7  ω     -6.00  67.00   0.50    3.81    --    0.96  37.00  30.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0027353000
_diffrn_orient_matrix_UB_12      -0.0301031000
_diffrn_orient_matrix_UB_13      -0.0244226000
_diffrn_orient_matrix_UB_21      0.0272489000
_diffrn_orient_matrix_UB_22      -0.0583151000
_diffrn_orient_matrix_UB_23      0.0111878000
_diffrn_orient_matrix_UB_31      -0.0420453000
_diffrn_orient_matrix_UB_32      -0.0397758000
_diffrn_orient_matrix_UB_33      0.0021028000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-R
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4531
_reflns_number_total             9014
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         9014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0948P)²+1.3573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
2.b Me refined with riding coordinates:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.73369(4) 0.62640(7) 0.20908(2) 0.1038(2) Uani 1 1 d . . . . .
Br2 Br 0.58730(4) 0.74058(7) 0.03574(2) 0.1155(3) Uani 1 1 d . . . . .
S1 S 0.56853(8) 0.83333(12) 0.31864(4) 0.0756(3) Uani 1 1 d . . . . .
Si1 Si 0.65791(8) 0.68653(13) 0.41902(4) 0.0729(3) Uani 1 1 d . . . . .
Si2 Si 0.35329(9) 0.40040(14) 0.16162(5) 0.0808(3) Uani 1 1 d . . . . .
O1 O 0.4841(3) 0.9475(4) 0.22097(13) 0.1123(11) Uani 1 1 d . . . . .
O2 O 0.6247(3) 0.9266(4) 0.14358(12) 0.1073(11) Uani 1 1 d . . . . .
O3 O 0.46463(19) 0.6448(3) 0.16104(10) 0.0721(7) Uani 1 1 d . . . . .
C1 C 0.5484(3) 0.8668(5) 0.21601(15) 0.0761(11) Uani 1 1 d . . . . .
C2 C 0.6012(3) 0.7967(4) 0.25925(14) 0.0665(9) Uani 1 1 d . . . . .
C3 C 0.6748(3) 0.7004(4) 0.26373(15) 0.0685(9) Uani 1 1 d . . . . .
C4 C 0.7032(3) 0.6577(5) 0.31388(15) 0.0733(10) Uani 1 1 d . . . . .
H4 H 0.752365 0.592924 0.322591 0.088 Uiso 1 1 calc R U . . .
C5 C 0.6516(3) 0.7203(4) 0.34891(15) 0.0682(9) Uani 1 1 d . . . . .
C6 C 0.5723(3) 0.8431(5) 0.16181(15) 0.0794(11) Uani 1 1 d . . . . .
C7 C 0.5220(3) 0.7261(5) 0.13407(15) 0.0730(10) Uani 1 1 d . . . . .
C8 C 0.5203(3) 0.6713(5) 0.08733(15) 0.0765(11) Uani 1 1 d . . . . .
C9 C 0.4605(3) 0.5488(5) 0.08426(16) 0.0804(11) Uani 1 1 d . . . . .
H9 H 0.446410 0.489401 0.056101 0.097 Uiso 1 1 calc R U . . .
C10 C 0.4276(3) 0.5341(5) 0.13023(15) 0.0736(10) Uani 1 1 d . . . . .
C11 C 0.7862(4) 0.6526(6) 0.44299(18) 0.0953(14) Uani 1 1 d . . . . .
H11 H 0.804489 0.566999 0.424532 0.114 Uiso 1 1 calc R U . . .
C12 C 0.6008(5) 0.8440(6) 0.4482(2) 0.1137(19) Uani 1 1 d . . . . .
H12 H 0.540176 0.859335 0.427464 0.136 Uiso 1 1 calc R U . . .
C13 C 0.5861(4) 0.5186(6) 0.4269(2) 0.1042(16) Uani 1 1 d . . . . .
H13 H 0.590801 0.498168 0.463389 0.125 Uiso 1 1 calc R U . . .
C14 C 0.3270(4) 0.2494(6) 0.1135(2) 0.1073(17) Uani 1 1 d . . . . .
H14 H 0.386689 0.223990 0.100454 0.129 Uiso 1 1 calc R U . . .
C15 C 0.2522(5) 0.5005(11) 0.1817(3) 0.160(3) Uani 1 1 d . . . . .
H15 H 0.283077 0.563375 0.208347 0.192 Uiso 1 1 calc R U . . .
C16 C 0.4339(5) 0.3302(7) 0.2178(2) 0.128(2) Uani 1 1 d . . . . .
H16 H 0.404805 0.240709 0.228476 0.154 Uiso 1 1 calc R U . . .
C17 C 0.8545(5) 0.7705(9) 0.4312(3) 0.150(3) Uani 1 1 d . . . . .
H17A H 0.847940 0.788192 0.395234 0.224 Uiso 1 1 calc R U . . .
H17B H 0.918082 0.740450 0.442112 0.224 Uiso 1 1 calc R U . . .
H17C H 0.840667 0.857621 0.448662 0.224 Uiso 1 1 calc R U . . .
C18 C 0.8011(5) 0.6108(8) 0.4991(2) 0.131(2) Uani 1 1 d . . . . .
H18A H 0.786901 0.692275 0.519449 0.197 Uiso 1 1 calc R U . . .
H18B H 0.865667 0.582222 0.507968 0.197 Uiso 1 1 calc R U . . .
H18C H 0.759980 0.531806 0.505148 0.197 Uiso 1 1 calc R U . . .
C19 C 0.6571(6) 0.9866(7) 0.4451(3) 0.161(3) Uani 1 1 d . . . . .
H19A H 0.722297 0.970196 0.457317 0.242 Uiso 1 1 calc R U . . .
H19B H 0.631420 1.059234 0.465531 0.242 Uiso 1 1 calc R U . . .
H19C H 0.652479 1.018747 0.410418 0.242 Uiso 1 1 calc R U . . .
C20 C 0.5764(7) 0.8118(9) 0.5025(3) 0.172(4) Uani 1 1 d . . . . .
H20A H 0.534323 0.730447 0.501702 0.258 Uiso 1 1 calc R U . . .
H20B H 0.546446 0.894828 0.515507 0.258 Uiso 1 1 calc R U . . .
H20C H 0.633421 0.790058 0.524119 0.258 Uiso 1 1 calc R U . . .
C21 C 0.4791(4) 0.5427(8) 0.4086(3) 0.137(2) Uani 1 1 d . . . . .
H21A H 0.456943 0.626959 0.424908 0.206 Uiso 1 1 calc R U . . .
H21B H 0.443549 0.459716 0.417301 0.206 Uiso 1 1 calc R U . . .
H21C H 0.470921 0.556138 0.372479 0.206 Uiso 1 1 calc R U . . .
C22 C 0.6252(5) 0.3863(6) 0.4016(3) 0.134(2) Uani 1 1 d . . . . .
H22A H 0.624537 0.403867 0.365805 0.201 Uiso 1 1 calc R U . . .
H22B H 0.586615 0.303533 0.406767 0.201 Uiso 1 1 calc R U . . .
H22C H 0.688901 0.368356 0.416207 0.201 Uiso 1 1 calc R U . . .
C23 C 0.2576(5) 0.3020(10) 0.0676(3) 0.153(3) Uani 1 1 d . . . . .
H23A H 0.198359 0.328589 0.079167 0.229 Uiso 1 1 calc R U . . .
H23B H 0.247482 0.225594 0.043048 0.229 Uiso 1 1 calc R U . . .
H23C H 0.284186 0.384387 0.052242 0.229 Uiso 1 1 calc R U . . .
C24 C 0.2902(6) 0.1152(7) 0.1362(3) 0.166(3) Uani 1 1 d . . . . .
H24A H 0.333865 0.084592 0.164479 0.249 Uiso 1 1 calc R U . . .
H24B H 0.283454 0.040003 0.111114 0.249 Uiso 1 1 calc R U . . .
H24C H 0.229867 0.135101 0.147727 0.249 Uiso 1 1 calc R U . . .
C25 C 0.1951(7) 0.3962(17) 0.2129(6) 0.309(9) Uani 1 1 d . . . . .
H25A H 0.238027 0.335720 0.233975 0.464 Uiso 1 1 calc R U . . .
H25B H 0.157511 0.451587 0.233864 0.464 Uiso 1 1 calc R U . . .
H25C H 0.154432 0.336865 0.190118 0.464 Uiso 1 1 calc R U . . .
C26 C 0.2071(7) 0.6027(18) 0.1471(5) 0.286(9) Uani 1 1 d . . . . .
H26A H 0.254102 0.656559 0.131738 0.429 Uiso 1 1 calc R U . . .
H26B H 0.166800 0.553054 0.121288 0.429 Uiso 1 1 calc R U . . .
H26C H 0.169879 0.667776 0.165035 0.429 Uiso 1 1 calc R U . . .
C27 C 0.4480(7) 0.4201(10) 0.2623(3) 0.182(4) Uani 1 1 d . . . . .
H27A H 0.486987 0.501265 0.255724 0.273 Uiso 1 1 calc R U . . .
H27B H 0.478545 0.365021 0.290187 0.273 Uiso 1 1 calc R U . . .
H27C H 0.387931 0.454146 0.270761 0.273 Uiso 1 1 calc R U . . .
C28 C 0.5356(5) 0.2844(10) 0.2014(4) 0.176(4) Uani 1 1 d . . . . .
H28A H 0.526858 0.231838 0.169923 0.263 Uiso 1 1 calc R U . . .
H28B H 0.568109 0.224382 0.227251 0.263 Uiso 1 1 calc R U . . .
H28C H 0.572399 0.369716 0.197076 0.263 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C3 1.880(4) . ?
Br2 C8 1.864(4) . ?
S1 C2 1.722(4) . ?
S1 C5 1.710(4) . ?
Si1 C5 1.876(4) . ?
Si1 C11 1.891(5) . ?
Si1 C12 1.875(5) . ?
Si1 C13 1.882(6) . ?
Si2 C10 1.879(4) . ?
Si2 C14 1.899(6) . ?
Si2 C15 1.837(7) . ?
Si2 C16 1.891(7) . ?
O1 C1 1.198(5) . ?
O2 C6 1.209(5) . ?
O3 C7 1.367(4) . ?
O3 C10 1.377(5) . ?
C1 C2 1.451(6) . ?
C1 C6 1.527(6) . ?
C2 C3 1.369(6) . ?
C3 C4 1.402(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(5) . ?
C6 C7 1.451(6) . ?
C7 C8 1.335(6) . ?
C8 C9 1.413(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.359(6) . ?
C11 H11 0.9800 . ?
C11 C17 1.515(8) . ?
C11 C18 1.527(7) . ?
C12 H12 0.9800 . ?
C12 C19 1.549(9) . ?
C12 C20 1.546(8) . ?
C13 H13 0.9800 . ?
C13 C21 1.562(8) . ?
C13 C22 1.529(8) . ?
C14 H14 0.9800 . ?
C14 C23 1.557(9) . ?
C14 C24 1.498(8) . ?
C15 H15 0.9800 . ?
C15 C25 1.556(14) . ?
C15 C26 1.419(13) . ?
C16 H16 0.9800 . ?
C16 C27 1.438(10) . ?
C16 C28 1.613(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 S1 C2 93.78(19) . . ?
C5 Si1 C11 107.36(19) . . ?
C5 Si1 C13 106.3(2) . . ?
C12 Si1 C5 107.7(2) . . ?
C12 Si1 C11 115.9(3) . . ?
C12 Si1 C13 109.2(3) . . ?
C13 Si1 C11 110.0(2) . . ?
C10 Si2 C14 105.4(2) . . ?
C10 Si2 C16 104.6(2) . . ?
C15 Si2 C10 107.1(3) . . ?
C15 Si2 C14 117.5(3) . . ?
C15 Si2 C16 111.8(4) . . ?
C16 Si2 C14 109.5(3) . . ?
C7 O3 C10 108.0(3) . . ?
O1 C1 C2 121.7(4) . . ?
O1 C1 C6 116.4(4) . . ?
C2 C1 C6 121.9(4) . . ?
C1 C2 S1 117.7(3) . . ?
C3 C2 S1 109.2(3) . . ?
C3 C2 C1 133.0(4) . . ?
C2 C3 Br1 124.9(3) . . ?
C2 C3 C4 113.8(3) . . ?
C4 C3 Br1 121.4(3) . . ?
C3 C4 H4 123.1 . . ?
C5 C4 C3 113.7(4) . . ?
C5 C4 H4 123.1 . . ?
S1 C5 Si1 121.4(2) . . ?
C4 C5 S1 109.5(3) . . ?
C4 C5 Si1 129.0(3) . . ?
O2 C6 C1 119.6(4) . . ?
O2 C6 C7 124.4(4) . . ?
C7 C6 C1 115.8(4) . . ?
O3 C7 C6 115.7(4) . . ?
C8 C7 O3 109.0(3) . . ?
C8 C7 C6 135.2(4) . . ?
C7 C8 Br2 126.3(3) . . ?
C7 C8 C9 107.8(3) . . ?
C9 C8 Br2 125.9(3) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 C8 107.1(4) . . ?
C10 C9 H9 126.5 . . ?
O3 C10 Si2 115.1(3) . . ?
C9 C10 Si2 136.8(3) . . ?
C9 C10 O3 108.0(3) . . ?
Si1 C11 H11 105.4 . . ?
C17 C11 Si1 115.3(4) . . ?
C17 C11 H11 105.4 . . ?
C17 C11 C18 111.1(5) . . ?
C18 C11 Si1 113.1(4) . . ?
C18 C11 H11 105.4 . . ?
Si1 C12 H12 106.0 . . ?
C19 C12 Si1 112.9(4) . . ?
C19 C12 H12 106.0 . . ?
C20 C12 Si1 112.7(4) . . ?
C20 C12 H12 106.0 . . ?
C20 C12 C19 112.6(6) . . ?
Si1 C13 H13 106.9 . . ?
C21 C13 Si1 111.8(4) . . ?
C21 C13 H13 106.9 . . ?
C22 C13 Si1 112.5(4) . . ?
C22 C13 H13 106.9 . . ?
C22 C13 C21 111.5(6) . . ?
Si2 C14 H14 107.4 . . ?
C23 C14 Si2 110.8(5) . . ?
C23 C14 H14 107.4 . . ?
C24 C14 Si2 113.0(5) . . ?
C24 C14 H14 107.4 . . ?
C24 C14 C23 110.7(5) . . ?
Si2 C15 H15 101.8 . . ?
C25 C15 Si2 108.3(8) . . ?
C25 C15 H15 101.8 . . ?
C26 C15 Si2 117.4(6) . . ?
C26 C15 H15 101.8 . . ?
C26 C15 C25 122.0(9) . . ?
Si2 C16 H16 106.1 . . ?
C27 C16 Si2 117.6(6) . . ?
C27 C16 H16 106.1 . . ?
C27 C16 C28 109.0(7) . . ?
C28 C16 Si2 111.2(5) . . ?
C28 C16 H16 106.1 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 H26A 109.5 . . ?
C15 C26 H26B 109.5 . . ?
C15 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C27 H27A 109.5 . . ?
C16 C27 H27B 109.5 . . ?
C16 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C28 H28A 109.5 . . ?
C16 C28 H28B 109.5 . . ?
C16 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C3 C4 C5 -179.0(3) . . . . ?
Br2 C8 C9 C10 178.5(3) . . . . ?
S1 C2 C3 Br1 179.3(2) . . . . ?
S1 C2 C3 C4 0.3(4) . . . . ?
O1 C1 C2 S1 -0.1(6) . . . . ?
O1 C1 C2 C3 178.8(5) . . . . ?
O1 C1 C6 O2 85.5(6) . . . . ?
O1 C1 C6 C7 -89.1(5) . . . . ?
O2 C6 C7 O3 -178.9(4) . . . . ?
O2 C6 C7 C8 4.6(9) . . . . ?
O3 C7 C8 Br2 -179.2(3) . . . . ?
O3 C7 C8 C9 -0.8(5) . . . . ?
C1 C2 C3 Br1 0.4(6) . . . . ?
C1 C2 C3 C4 -178.7(4) . . . . ?
C1 C6 C7 O3 -4.6(5) . . . . ?
C1 C6 C7 C8 178.9(5) . . . . ?
C2 S1 C5 Si1 -175.5(3) . . . . ?
C2 S1 C5 C4 0.5(3) . . . . ?
C2 C1 C6 O2 -93.9(5) . . . . ?
C2 C1 C6 C7 91.5(5) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 S1 -0.5(5) . . . . ?
C3 C4 C5 Si1 175.2(3) . . . . ?
C5 S1 C2 C1 178.7(3) . . . . ?
C5 S1 C2 C3 -0.4(3) . . . . ?
C5 Si1 C11 C17 55.3(5) . . . . ?
C5 Si1 C11 C18 -175.2(4) . . . . ?
C5 Si1 C12 C19 -66.9(5) . . . . ?
C5 Si1 C12 C20 164.1(6) . . . . ?
C5 Si1 C13 C21 -65.3(5) . . . . ?
C5 Si1 C13 C22 61.1(4) . . . . ?
C6 C1 C2 S1 179.3(3) . . . . ?
C6 C1 C2 C3 -1.8(7) . . . . ?
C6 C7 C8 Br2 -2.6(8) . . . . ?
C6 C7 C8 C9 175.9(5) . . . . ?
C7 O3 C10 Si2 175.7(3) . . . . ?
C7 O3 C10 C9 -1.1(5) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 Si2 -175.1(4) . . . . ?
C8 C9 C10 O3 0.6(5) . . . . ?
C10 Si2 C14 C23 -70.1(4) . . . . ?
C10 Si2 C14 C24 165.0(5) . . . . ?
C10 Si2 C15 C25 -174.1(7) . . . . ?
C10 Si2 C15 C26 42.8(11) . . . . ?
C10 Si2 C16 C27 78.6(6) . . . . ?
C10 Si2 C16 C28 -48.0(5) . . . . ?
C10 O3 C7 C6 -176.2(4) . . . . ?
C10 O3 C7 C8 1.2(5) . . . . ?
C11 Si1 C5 S1 -148.5(3) . . . . ?
C11 Si1 C5 C4 36.2(5) . . . . ?
C11 Si1 C12 C19 53.3(5) . . . . ?
C11 Si1 C12 C20 -75.7(6) . . . . ?
C11 Si1 C13 C21 178.8(4) . . . . ?
C11 Si1 C13 C22 -54.8(5) . . . . ?
C12 Si1 C5 S1 -23.1(4) . . . . ?
C12 Si1 C5 C4 161.7(4) . . . . ?
C12 Si1 C11 C17 -65.0(5) . . . . ?
C12 Si1 C11 C18 64.4(5) . . . . ?
C12 Si1 C13 C21 50.6(5) . . . . ?
C12 Si1 C13 C22 177.0(4) . . . . ?
C13 Si1 C5 S1 93.8(3) . . . . ?
C13 Si1 C5 C4 -81.4(4) . . . . ?
C13 Si1 C11 C17 170.5(4) . . . . ?
C13 Si1 C11 C18 -60.0(5) . . . . ?
C13 Si1 C12 C19 178.1(5) . . . . ?
C13 Si1 C12 C20 49.2(7) . . . . ?
C14 Si2 C10 O3 -172.4(3) . . . . ?
C14 Si2 C10 C9 3.1(5) . . . . ?
C14 Si2 C15 C25 67.7(8) . . . . ?
C14 Si2 C15 C26 -75.5(10) . . . . ?
C14 Si2 C16 C27 -168.9(5) . . . . ?
C14 Si2 C16 C28 64.5(5) . . . . ?
C15 Si2 C10 O3 61.8(4) . . . . ?
C15 Si2 C10 C9 -122.7(6) . . . . ?
C15 Si2 C14 C23 49.0(6) . . . . ?
C15 Si2 C14 C24 -75.9(6) . . . . ?
C15 Si2 C16 C27 -36.9(7) . . . . ?
C15 Si2 C16 C28 -163.6(5) . . . . ?
C16 Si2 C10 O3 -57.0(4) . . . . ?
C16 Si2 C10 C9 118.5(5) . . . . ?
C16 Si2 C14 C23 177.9(4) . . . . ?
C16 Si2 C14 C24 53.0(6) . . . . ?
C16 Si2 C15 C25 -60.1(8) . . . . ?
C16 Si2 C15 C26 156.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.672
_oxdiff_exptl_absorpt_empirical_full_min 0.575
####################################################################### 
# 
# 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_SO-A
_database_code_depnum_ccdc_archive 'CCDC 2252304'
loop_
_audit_author_name
_audit_author_address
'Yosuke Tani'
;Osaka University
Japan
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2023-03-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 Br2 O3 S Si2'
_chemical_formula_sum            'C28 H44 Br2 O3 S Si2'
_chemical_formula_weight         676.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H44Br2O3SSi2
_chemical_oxdiff_usercomment     300K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2313(6)
_cell_length_b                   9.2571(5)
_cell_length_c                   26.4870(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.271(4)
_cell_angle_gamma                90
_cell_volume                     3468.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8900
_cell_measurement_temperature    300
_cell_measurement_theta_max      30.6140
_cell_measurement_theta_min      1.6210
_shelx_estimated_absorpt_T_max   0.636
_shelx_estimated_absorpt_T_min   0.241
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            40828
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.130
_diffrn_reflns_theta_min         1.558
_diffrn_ambient_temperature      300
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00   4.00   0.50    3.69    --    6.23 -37.00  90.00  140
  2  ω     -5.00  35.00   0.50    3.69    --    6.23 -99.00  30.00   80
  3  ω     -2.00  24.00   0.50    3.69    --    6.23 -99.00 -30.00   52
  4  ω    -41.00  28.00   0.50    3.69    --    6.23 -80.00-178.00  138
  5  ω     -5.00  65.00   0.50    3.69    --    0.96  37.00-150.00  140
  6  ω    -15.00  35.00   0.50    3.69    --    6.23  80.00 -55.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0025246000
_diffrn_orient_matrix_UB_12      -0.0300067000
_diffrn_orient_matrix_UB_13      -0.0244511000
_diffrn_orient_matrix_UB_21      0.0269823000
_diffrn_orient_matrix_UB_22      -0.0585409000
_diffrn_orient_matrix_UB_23      0.0111133000
_diffrn_orient_matrix_UB_31      -0.0421908000
_diffrn_orient_matrix_UB_32      -0.0392726000
_diffrn_orient_matrix_UB_33      0.0021300000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4688
_reflns_number_total             8979
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         8979
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+1.4269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1863
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
2.b Me refined with riding coordinates:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.26614(3) 0.62611(7) 0.79089(2) 0.1008(2) Uani 1 1 d . . . . .
Br2 Br 0.41231(4) 0.74005(7) 0.96429(2) 0.1114(2) Uani 1 1 d . . . . .
S1 S 0.43117(7) 0.83369(11) 0.68130(4) 0.0729(3) Uani 1 1 d . . . . .
Si1 Si 0.34192(8) 0.68672(13) 0.58076(4) 0.0701(3) Uani 1 1 d . . . . .
Si2 Si 0.64639(8) 0.40030(14) 0.83822(4) 0.0782(3) Uani 1 1 d . . . . .
O1 O 0.5153(3) 0.9475(4) 0.77894(12) 0.1080(11) Uani 1 1 d . . . . .
O2 O 0.3753(3) 0.9262(4) 0.85654(12) 0.1035(10) Uani 1 1 d . . . . .
O3 O 0.53496(18) 0.6445(3) 0.83881(9) 0.0696(6) Uani 1 1 d . . . . .
C1 C 0.4509(3) 0.8664(4) 0.78374(15) 0.0731(10) Uani 1 1 d . . . . .
C2 C 0.3986(3) 0.7965(4) 0.74066(13) 0.0633(9) Uani 1 1 d . . . . .
C3 C 0.3251(3) 0.7006(4) 0.73629(14) 0.0659(9) Uani 1 1 d . . . . .
C4 C 0.2966(3) 0.6580(4) 0.68604(14) 0.0717(10) Uani 1 1 d . . . . .
H4 H 0.247380 0.593473 0.677331 0.086 Uiso 1 1 calc R U . . .
C5 C 0.3480(3) 0.7203(4) 0.65111(14) 0.0663(9) Uani 1 1 d . . . . .
C6 C 0.4274(3) 0.8428(5) 0.83808(14) 0.0757(10) Uani 1 1 d . . . . .
C7 C 0.4778(3) 0.7260(4) 0.86599(14) 0.0718(10) Uani 1 1 d . . . . .
C8 C 0.4794(3) 0.6712(5) 0.91290(14) 0.0739(10) Uani 1 1 d . . . . .
C9 C 0.5390(3) 0.5490(5) 0.91567(15) 0.0784(11) Uani 1 1 d . . . . .
H9 H 0.553149 0.489546 0.943787 0.094 Uiso 1 1 calc R U . . .
C10 C 0.5721(3) 0.5341(4) 0.86968(15) 0.0710(9) Uani 1 1 d . . . . .
C11 C 0.2143(3) 0.6518(6) 0.55688(17) 0.0905(13) Uani 1 1 d . . . . .
H11 H 0.196254 0.566089 0.575259 0.109 Uiso 1 1 calc R U . . .
C12 C 0.3986(5) 0.8446(6) 0.5515(2) 0.1097(18) Uani 1 1 d . . . . .
H12 H 0.459234 0.859953 0.572126 0.132 Uiso 1 1 calc R U . . .
C13 C 0.4138(3) 0.5198(6) 0.5726(2) 0.0983(15) Uani 1 1 d . . . . .
H13 H 0.409508 0.499422 0.536076 0.118 Uiso 1 1 calc R U . . .
C14 C 0.6730(4) 0.2503(6) 0.8867(2) 0.1029(16) Uani 1 1 d . . . . .
H14 H 0.613624 0.225456 0.900158 0.124 Uiso 1 1 calc R U . . .
C15 C 0.7477(5) 0.5008(10) 0.8181(3) 0.158(3) Uani 1 1 d . . . . .
H15 H 0.716788 0.563704 0.791492 0.190 Uiso 1 1 calc R U . . .
C16 C 0.5662(5) 0.3301(7) 0.7821(2) 0.130(2) Uani 1 1 d . . . . .
H16 H 0.595330 0.240982 0.771236 0.156 Uiso 1 1 calc R U . . .
C17 C 0.1448(4) 0.7696(9) 0.5685(3) 0.146(3) Uani 1 1 d . . . . .
H17A H 0.150468 0.786885 0.604463 0.219 Uiso 1 1 calc R U . . .
H17B H 0.081506 0.739041 0.557208 0.219 Uiso 1 1 calc R U . . .
H17C H 0.158628 0.856874 0.551223 0.219 Uiso 1 1 calc R U . . .
C18 C 0.1992(5) 0.6110(8) 0.5006(2) 0.129(2) Uani 1 1 d . . . . .
H18A H 0.213124 0.692700 0.480379 0.193 Uiso 1 1 calc R U . . .
H18B H 0.134631 0.582330 0.491826 0.193 Uiso 1 1 calc R U . . .
H18C H 0.240285 0.532350 0.494300 0.193 Uiso 1 1 calc R U . . .
C19 C 0.3421(6) 0.9866(7) 0.5549(3) 0.158(3) Uani 1 1 d . . . . .
H19A H 0.277348 0.970799 0.541789 0.236 Uiso 1 1 calc R U . . .
H19B H 0.368787 1.060239 0.535282 0.236 Uiso 1 1 calc R U . . .
H19C H 0.345209 1.016862 0.589707 0.236 Uiso 1 1 calc R U . . .
C20 C 0.4225(6) 0.8137(8) 0.4971(2) 0.166(4) Uani 1 1 d . . . . .
H20A H 0.467540 0.736259 0.497869 0.248 Uiso 1 1 calc R U . . .
H20B H 0.448989 0.898857 0.483531 0.248 Uiso 1 1 calc R U . . .
H20C H 0.366025 0.786829 0.476061 0.248 Uiso 1 1 calc R U . . .
C21 C 0.5212(4) 0.5433(8) 0.5915(3) 0.133(2) Uani 1 1 d . . . . .
H21A H 0.542984 0.630184 0.576746 0.200 Uiso 1 1 calc R U . . .
H21B H 0.557139 0.462585 0.581428 0.200 Uiso 1 1 calc R U . . .
H21C H 0.528976 0.551628 0.627821 0.200 Uiso 1 1 calc R U . . .
C22 C 0.3747(5) 0.3868(6) 0.5983(3) 0.130(2) Uani 1 1 d . . . . .
H22A H 0.374620 0.405174 0.633968 0.196 Uiso 1 1 calc R U . . .
H22B H 0.413681 0.304466 0.593493 0.196 Uiso 1 1 calc R U . . .
H22C H 0.311242 0.368041 0.583463 0.196 Uiso 1 1 calc R U . . .
C23 C 0.7431(5) 0.3031(9) 0.9318(2) 0.147(3) Uani 1 1 d . . . . .
H23A H 0.801333 0.331904 0.919571 0.220 Uiso 1 1 calc R U . . .
H23B H 0.755159 0.226237 0.955990 0.220 Uiso 1 1 calc R U . . .
H23C H 0.716251 0.383921 0.947860 0.220 Uiso 1 1 calc R U . . .
C24 C 0.7096(6) 0.1157(7) 0.8641(3) 0.160(3) Uani 1 1 d . . . . .
H24A H 0.666401 0.085690 0.835643 0.240 Uiso 1 1 calc R U . . .
H24B H 0.715325 0.040480 0.889216 0.240 Uiso 1 1 calc R U . . .
H24C H 0.770365 0.134676 0.853012 0.240 Uiso 1 1 calc R U . . .
C25 C 0.8051(7) 0.3959(17) 0.7866(6) 0.318(10) Uani 1 1 d . . . . .
H25A H 0.762084 0.335618 0.765521 0.477 Uiso 1 1 calc R U . . .
H25B H 0.842590 0.451224 0.765571 0.477 Uiso 1 1 calc R U . . .
H25C H 0.845660 0.336610 0.809292 0.477 Uiso 1 1 calc R U . . .
C26 C 0.7929(7) 0.6024(18) 0.8525(5) 0.290(9) Uani 1 1 d . . . . .
H26A H 0.746148 0.656302 0.868018 0.435 Uiso 1 1 calc R U . . .
H26B H 0.833222 0.552580 0.878254 0.435 Uiso 1 1 calc R U . . .
H26C H 0.830152 0.667194 0.834533 0.435 Uiso 1 1 calc R U . . .
C27 C 0.5515(7) 0.4216(9) 0.7375(3) 0.180(4) Uani 1 1 d . . . . .
H27A H 0.514325 0.503970 0.744773 0.270 Uiso 1 1 calc R U . . .
H27B H 0.518953 0.368003 0.709848 0.270 Uiso 1 1 calc R U . . .
H27C H 0.611541 0.453349 0.728247 0.270 Uiso 1 1 calc R U . . .
C28 C 0.4648(5) 0.2845(9) 0.7989(4) 0.168(3) Uani 1 1 d . . . . .
H28A H 0.473922 0.225955 0.828956 0.252 Uiso 1 1 calc R U . . .
H28B H 0.430189 0.230569 0.772030 0.252 Uiso 1 1 calc R U . . .
H28C H 0.429959 0.369751 0.805734 0.252 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C3 1.880(4) . ?
Br2 C8 1.859(4) . ?
S1 C2 1.722(4) . ?
S1 C5 1.713(4) . ?
Si1 C5 1.882(4) . ?
Si1 C11 1.885(5) . ?
Si1 C12 1.876(5) . ?
Si1 C13 1.879(5) . ?
Si2 C10 1.881(4) . ?
Si2 C14 1.901(5) . ?
Si2 C15 1.843(7) . ?
Si2 C16 1.889(6) . ?
O1 C1 1.203(5) . ?
O2 C6 1.209(5) . ?
O3 C7 1.370(4) . ?
O3 C10 1.377(5) . ?
C1 C2 1.445(5) . ?
C1 C6 1.528(6) . ?
C2 C3 1.367(5) . ?
C3 C4 1.405(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(5) . ?
C6 C7 1.454(6) . ?
C7 C8 1.340(6) . ?
C8 C9 1.411(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.360(5) . ?
C11 H11 0.9800 . ?
C11 C17 1.526(8) . ?
C11 C18 1.530(7) . ?
C12 H12 0.9800 . ?
C12 C19 1.549(9) . ?
C12 C20 1.544(7) . ?
C13 H13 0.9800 . ?
C13 C21 1.570(7) . ?
C13 C22 1.541(8) . ?
C14 H14 0.9800 . ?
C14 C23 1.550(9) . ?
C14 C24 1.500(8) . ?
C15 H15 0.9800 . ?
C15 C25 1.567(14) . ?
C15 C26 1.415(12) . ?
C16 H16 0.9800 . ?
C16 C27 1.450(10) . ?
C16 C28 1.612(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 S1 C2 93.58(19) . . ?
C5 Si1 C11 107.41(18) . . ?
C12 Si1 C5 107.7(2) . . ?
C12 Si1 C11 115.9(3) . . ?
C12 Si1 C13 109.2(3) . . ?
C13 Si1 C5 106.5(2) . . ?
C13 Si1 C11 109.7(2) . . ?
C10 Si2 C14 105.2(2) . . ?
C10 Si2 C16 104.8(2) . . ?
C15 Si2 C10 106.9(3) . . ?
C15 Si2 C14 117.4(3) . . ?
C15 Si2 C16 111.7(4) . . ?
C16 Si2 C14 109.8(3) . . ?
C7 O3 C10 108.0(3) . . ?
O1 C1 C2 121.9(4) . . ?
O1 C1 C6 115.9(4) . . ?
C2 C1 C6 122.2(4) . . ?
C1 C2 S1 117.7(3) . . ?
C3 C2 S1 109.4(3) . . ?
C3 C2 C1 132.9(4) . . ?
C2 C3 Br1 125.1(3) . . ?
C2 C3 C4 113.7(3) . . ?
C4 C3 Br1 121.2(3) . . ?
C3 C4 H4 123.2 . . ?
C5 C4 C3 113.7(4) . . ?
C5 C4 H4 123.2 . . ?
S1 C5 Si1 121.2(2) . . ?
C4 C5 S1 109.6(3) . . ?
C4 C5 Si1 129.0(3) . . ?
O2 C6 C1 119.8(4) . . ?
O2 C6 C7 124.0(4) . . ?
C7 C6 C1 116.0(3) . . ?
O3 C7 C6 115.5(3) . . ?
C8 C7 O3 109.1(3) . . ?
C8 C7 C6 135.3(4) . . ?
C7 C8 Br2 126.2(3) . . ?
C7 C8 C9 107.5(3) . . ?
C9 C8 Br2 126.2(3) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 C8 107.4(4) . . ?
C10 C9 H9 126.3 . . ?
O3 C10 Si2 115.0(3) . . ?
C9 C10 Si2 136.9(3) . . ?
C9 C10 O3 108.0(3) . . ?
Si1 C11 H11 105.5 . . ?
C17 C11 Si1 115.6(4) . . ?
C17 C11 H11 105.5 . . ?
C17 C11 C18 110.4(5) . . ?
C18 C11 Si1 113.4(4) . . ?
C18 C11 H11 105.5 . . ?
Si1 C12 H12 106.0 . . ?
C19 C12 Si1 112.9(4) . . ?
C19 C12 H12 106.0 . . ?
C20 C12 Si1 112.9(4) . . ?
C20 C12 H12 106.0 . . ?
C20 C12 C19 112.3(6) . . ?
Si1 C13 H13 107.2 . . ?
C21 C13 Si1 111.9(4) . . ?
C21 C13 H13 107.2 . . ?
C22 C13 Si1 112.2(4) . . ?
C22 C13 H13 107.2 . . ?
C22 C13 C21 110.9(5) . . ?
Si2 C14 H14 107.5 . . ?
C23 C14 Si2 110.7(5) . . ?
C23 C14 H14 107.5 . . ?
C24 C14 Si2 113.0(4) . . ?
C24 C14 H14 107.5 . . ?
C24 C14 C23 110.3(5) . . ?
Si2 C15 H15 101.8 . . ?
C25 C15 Si2 108.1(7) . . ?
C25 C15 H15 101.8 . . ?
C26 C15 Si2 117.7(6) . . ?
C26 C15 H15 101.8 . . ?
C26 C15 C25 121.9(9) . . ?
Si2 C16 H16 106.3 . . ?
C27 C16 Si2 117.5(6) . . ?
C27 C16 H16 106.3 . . ?
C27 C16 C28 109.0(6) . . ?
C28 C16 Si2 110.8(5) . . ?
C28 C16 H16 106.3 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 H26A 109.5 . . ?
C15 C26 H26B 109.5 . . ?
C15 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C27 H27A 109.5 . . ?
C16 C27 H27B 109.5 . . ?
C16 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C28 H28A 109.5 . . ?
C16 C28 H28B 109.5 . . ?
C16 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C3 C4 C5 -178.8(3) . . . . ?
Br2 C8 C9 C10 178.3(3) . . . . ?
S1 C2 C3 Br1 179.3(2) . . . . ?
S1 C2 C3 C4 0.3(4) . . . . ?
O1 C1 C2 S1 -0.3(6) . . . . ?
O1 C1 C2 C3 178.9(4) . . . . ?
O1 C1 C6 O2 85.3(5) . . . . ?
O1 C1 C6 C7 -89.1(5) . . . . ?
O2 C6 C7 O3 -178.8(4) . . . . ?
O2 C6 C7 C8 5.1(8) . . . . ?
O3 C7 C8 Br2 -178.9(3) . . . . ?
O3 C7 C8 C9 -0.7(5) . . . . ?
C1 C2 C3 Br1 0.1(6) . . . . ?
C1 C2 C3 C4 -178.9(4) . . . . ?
C1 C6 C7 O3 -4.7(5) . . . . ?
C1 C6 C7 C8 179.2(5) . . . . ?
C2 S1 C5 Si1 -175.5(2) . . . . ?
C2 S1 C5 C4 0.7(3) . . . . ?
C2 C1 C6 O2 -94.3(5) . . . . ?
C2 C1 C6 C7 91.3(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 S1 -0.7(5) . . . . ?
C3 C4 C5 Si1 175.1(3) . . . . ?
C5 S1 C2 C1 178.8(3) . . . . ?
C5 S1 C2 C3 -0.6(3) . . . . ?
C5 Si1 C11 C17 55.6(5) . . . . ?
C5 Si1 C11 C18 -175.5(4) . . . . ?
C5 Si1 C12 C19 -66.7(5) . . . . ?
C5 Si1 C12 C20 164.6(5) . . . . ?
C5 Si1 C13 C21 -64.5(5) . . . . ?
C5 Si1 C13 C22 60.8(4) . . . . ?
C6 C1 C2 S1 179.3(3) . . . . ?
C6 C1 C2 C3 -1.5(7) . . . . ?
C6 C7 C8 Br2 -2.6(8) . . . . ?
C6 C7 C8 C9 175.6(5) . . . . ?
C7 O3 C10 Si2 175.8(3) . . . . ?
C7 O3 C10 C9 -0.8(4) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 Si2 -175.1(4) . . . . ?
C8 C9 C10 O3 0.4(5) . . . . ?
C10 Si2 C15 C25 -174.0(7) . . . . ?
C10 Si2 C15 C26 43.0(11) . . . . ?
C10 Si2 C16 C27 77.9(6) . . . . ?
C10 Si2 C16 C28 -48.1(5) . . . . ?
C10 O3 C7 C6 -176.2(3) . . . . ?
C10 O3 C7 C8 0.9(4) . . . . ?
C11 Si1 C5 S1 -148.8(3) . . . . ?
C11 Si1 C5 C4 35.9(4) . . . . ?
C11 Si1 C12 C19 53.6(5) . . . . ?
C11 Si1 C12 C20 -75.2(6) . . . . ?
C11 Si1 C13 C21 179.5(4) . . . . ?
C11 Si1 C13 C22 -55.1(4) . . . . ?
C12 Si1 C5 S1 -23.3(3) . . . . ?
C12 Si1 C5 C4 161.4(4) . . . . ?
C12 Si1 C11 C17 -64.9(5) . . . . ?
C12 Si1 C11 C18 64.0(5) . . . . ?
C12 Si1 C13 C21 51.5(5) . . . . ?
C12 Si1 C13 C22 176.8(4) . . . . ?
C13 Si1 C5 S1 93.7(3) . . . . ?
C13 Si1 C5 C4 -81.6(4) . . . . ?
C13 Si1 C11 C17 170.9(4) . . . . ?
C13 Si1 C11 C18 -60.2(5) . . . . ?
C13 Si1 C12 C19 178.1(4) . . . . ?
C13 Si1 C12 C20 49.3(6) . . . . ?
C14 Si2 C10 O3 -172.6(3) . . . . ?
C14 Si2 C10 C9 2.8(5) . . . . ?
C14 Si2 C15 C25 68.2(8) . . . . ?
C14 Si2 C15 C26 -74.8(10) . . . . ?
C14 Si2 C16 C27 -169.5(5) . . . . ?
C14 Si2 C16 C28 64.4(5) . . . . ?
C15 Si2 C10 O3 61.9(4) . . . . ?
C15 Si2 C10 C9 -122.7(5) . . . . ?
C15 Si2 C16 C27 -37.5(7) . . . . ?
C15 Si2 C16 C28 -163.5(5) . . . . ?
C16 Si2 C10 O3 -56.8(4) . . . . ?
C16 Si2 C10 C9 118.5(5) . . . . ?
C16 Si2 C15 C25 -59.9(8) . . . . ?
C16 Si2 C15 C26 157.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.873
_oxdiff_exptl_absorpt_empirical_full_min 0.556
