#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:46:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178977 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/00/4120073.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4120073
loop_
_publ_author_name
'Brian D. Rekken'
'Thomas M. Brown'
'James C. Fettinger'
'Felicitas Lips'
'Heikki M. Tuononen'
'Rolfe H. Herber'
'Philip P. Power'
_publ_section_title
;
 Dispersion Forces and Counterintuitive Steric Effects in Main Group
 Molecules: Heavier Group 14 (Si-Pb) Dichalcogenolate Carbene Analogues
 with Sub-90° Interligand Bond Angles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10134
_journal_page_last               10148
_journal_paper_doi               10.1021/ja403802a
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         '(C72 H98 Br2 S2 Si), (C6 H14)'
_chemical_formula_sum            'C78 H112 Br2 S2 Si'
_chemical_formula_weight         1301.70
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 98.173(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.0349(10)
_cell_length_b                   12.9722(5)
_cell_length_c                   22.5882(9)
_cell_measurement_reflns_used    4098
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      69.88
_cell_measurement_theta_min      5.67
_cell_volume                     7551.2(5)
_computing_cell_refinement       'SAINT (8.27b) (Bruker, 2012)'
_computing_data_collection       'Apex2 (2012.2-0) (Bruker, 2012)'
_computing_data_reduction        'SAINT (8.27b) (Bruker, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Duo APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12795
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         5.672
_exptl_absorpt_coefficient_mu    2.309
_exptl_absorpt_correction_T_max  0.769955
_exptl_absorpt_correction_T_min  0.548573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2012/1 (Sheldrick, 2012)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       Block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6764
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0359
_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)+(0.0476P)²+7.5514P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6303
_reflns_number_total             6764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja403802a_si_016.cif
_cod_data_source_block           BDR211F1
_cod_database_code               4120073
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.571
_shelx_estimated_absorpt_t_max   0.868
_shelxl_version_number           2012-6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.47173(2) 1.05775(2) 0.17353(2) 0.03431(8) Uani 1 1 d . . . . .
S1 S 0.55567(2) 0.85187(3) 0.22813(2) 0.03129(12) Uani 1 1 d . . . . .
Si1 Si 0.5000 0.95825(5) 0.2500 0.02355(14) Uani 1 2 d S T P . .
C1 C 0.58586(6) 0.89659(14) 0.16613(7) 0.0253(3) Uani 1 1 d . . . . .
C2 C 0.62442(7) 0.97284(15) 0.17289(8) 0.0287(4) Uani 1 1 d . . . . .
C3 C 0.65151(7) 0.99130(16) 0.12488(8) 0.0330(4) Uani 1 1 d . . . . .
H3 H 0.6778 1.0427 0.1286 0.040 Uiso 1 1 calc R U . . .
C4 C 0.64096(7) 0.93649(15) 0.07209(9) 0.0317(4) Uani 1 1 d . . . . .
H4 H 0.6595 0.9510 0.0398 0.038 Uiso 1 1 calc R U . . .
C5 C 0.60347(7) 0.86064(14) 0.06640(8) 0.0296(4) Uani 1 1 d . . . . .
H5 H 0.5966 0.8230 0.0301 0.036 Uiso 1 1 calc R U . . .
C6 C 0.57549(6) 0.83831(13) 0.11311(8) 0.0262(3) Uani 1 1 d . . . . .
C7 C 0.64113(7) 1.03217(18) 0.22951(9) 0.0366(4) Uani 1 1 d . . . A .
C8 C 0.63031(8) 1.13793(18) 0.23239(10) 0.0415(5) Uani 1 1 d . . . . .
C9 C 0.64979(9) 1.1920(2) 0.28430(11) 0.0582(7) Uani 1 1 d . . . A .
H9 H 0.6427 1.2637 0.2862 0.070 Uiso 1 1 calc R U . . .
C10 C 0.67869(10) 1.1457(3) 0.33255(12) 0.0708(10) Uani 1 1 d D . . . .
C11 C 0.68963(9) 1.0420(3) 0.32818(11) 0.0694(10) Uani 1 1 d . . . A .
H11 H 0.7101 1.0093 0.3611 0.083 Uiso 1 1 calc R U . . .
C12 C 0.67196(8) 0.9828(2) 0.27744(9) 0.0496(6) Uani 1 1 d . . . . .
C13 C 0.59917(9) 1.19612(17) 0.18116(11) 0.0453(5) Uani 1 1 d . . . . .
H13 H 0.5798 1.1444 0.1538 0.054 Uiso 1 1 calc R U . . .
C14 C 0.55929(12) 1.26983(19) 0.20242(15) 0.0662(8) Uani 1 1 d . . . . .
H14A H 0.5365 1.2311 0.2254 0.099 Uiso 1 1 calc R U . . .
H14B H 0.5385 1.3018 0.1677 0.099 Uiso 1 1 calc R U . . .
H14C H 0.5775 1.3235 0.2278 0.099 Uiso 1 1 calc R U . . .
C15 C 0.63419(12) 1.2577(2) 0.14496(13) 0.0642(7) Uani 1 1 d . . . . .
H15A H 0.6598 1.2115 0.1311 0.096 Uiso 1 1 calc R U . . .
H15B H 0.6522 1.3117 0.1702 0.096 Uiso 1 1 calc R U . . .
H15C H 0.6130 1.2894 0.1104 0.096 Uiso 1 1 calc R U . . .
C16 C 0.69237(14) 1.2270(4) 0.38369(15) 0.0338(8) Uani 0.54 1 d D . P A 1
H16 H 0.6823 1.2977 0.3685 0.041 Uiso 0.54 1 calc R U P A 1
C16B C 0.70430(18) 1.1746(4) 0.39752(19) 0.0400(11) Uani 0.46 1 d D . P A 2
H16B H 0.7269 1.1177 0.4162 0.048 Uiso 0.46 1 calc R U P A 2
C17 C 0.75007(16) 1.2224(5) 0.4045(2) 0.0540(13) Uani 0.54 1 d D . P A 1
H17A H 0.7600 1.2784 0.4330 0.081 Uiso 0.54 1 calc R U P A 1
H17B H 0.7688 1.2298 0.3701 0.081 Uiso 0.54 1 calc R U P A 1
H17C H 0.7588 1.1560 0.4241 0.081 Uiso 0.54 1 calc R U P A 1
C17B C 0.7355(3) 1.2708(5) 0.3898(3) 0.0579(17) Uani 0.46 1 d D . P A 2
H17D H 0.7564 1.2886 0.4280 0.087 Uiso 0.46 1 calc R U P A 2
H17E H 0.7119 1.3278 0.3767 0.087 Uiso 0.46 1 calc R U P A 2
H17F H 0.7584 1.2582 0.3597 0.087 Uiso 0.46 1 calc R U P A 2
C18 C 0.66057(10) 1.1965(2) 0.43249(10) 0.0519(6) Uani 1 1 d D . . . .
H18A H 0.6708 1.2392 0.4680 0.078 Uiso 0.54 1 calc R U P A 1
H18B H 0.6668 1.1238 0.4428 0.078 Uiso 0.54 1 calc R U P A 1
H18C H 0.6236 1.2069 0.4181 0.078 Uiso 0.54 1 calc R U P A 1
H18D H 0.6733 1.2393 0.4672 0.078 Uiso 0.46 1 calc R U P A 2
H18E H 0.6471 1.1314 0.4461 0.078 Uiso 0.46 1 calc R U P A 2
H18F H 0.6328 1.2330 0.4070 0.078 Uiso 0.46 1 calc R U P A 2
C19 C 0.69040(10) 0.8729(3) 0.27249(11) 0.0652(8) Uani 1 1 d . . . A .
H19A H 0.6666 0.8387 0.2396 0.078 Uiso 1 1 calc R U . . .
C20 C 0.74513(12) 0.8766(4) 0.25319(18) 0.1031(14) Uani 1 1 d . . . . .
H20A H 0.7580 0.8062 0.2496 0.155 Uiso 1 1 calc R U . A .
H20B H 0.7688 0.9142 0.2833 0.155 Uiso 1 1 calc R U . . .
H20C H 0.7432 0.9116 0.2145 0.155 Uiso 1 1 calc R U . . .
C21 C 0.6899(2) 0.8090(4) 0.32889(16) 0.1216(19) Uani 1 1 d . . . . .
H21A H 0.6540 0.7962 0.3351 0.182 Uiso 1 1 calc R U . A .
H21B H 0.7080 0.8466 0.3633 0.182 Uiso 1 1 calc R U . . .
H21C H 0.7075 0.7431 0.3246 0.182 Uiso 1 1 calc R U . . .
C22 C 0.53908(7) 0.74804(14) 0.10619(8) 0.0299(4) Uani 1 1 d . . . . .
C23 C 0.48850(7) 0.75866(15) 0.07538(8) 0.0331(4) Uani 1 1 d . . . . .
C24 C 0.45659(8) 0.67195(17) 0.06853(10) 0.0421(5) Uani 1 1 d . . . . .
H24 H 0.4224 0.6788 0.0478 0.050 Uiso 1 1 calc R U . . .
C25 C 0.47293(10) 0.57639(18) 0.09075(11) 0.0461(5) Uani 1 1 d . . . C .
C26 C 0.52298(10) 0.56806(16) 0.12021(11) 0.0476(5) Uani 1 1 d . . . . .
H26 H 0.5347 0.5029 0.1359 0.057 Uiso 1 1 calc R U . . .
C27 C 0.55701(8) 0.65142(16) 0.12789(9) 0.0387(4) Uani 1 1 d . . . . .
C28 C 0.46890(8) 0.86039(16) 0.04815(9) 0.0384(4) Uani 1 1 d . . . . .
H28 H 0.4917 0.9160 0.0682 0.046 Uiso 1 1 calc R U . . .
C29 C 0.47342(10) 0.8638(2) -0.01869(10) 0.0517(6) Uani 1 1 d . . . . .
H29A H 0.4606 0.9302 -0.0353 0.078 Uiso 1 1 calc R U . . .
H29B H 0.4527 0.8079 -0.0393 0.078 Uiso 1 1 calc R U . . .
H29C H 0.5099 0.8554 -0.0242 0.078 Uiso 1 1 calc R U . . .
C30 C 0.41307(9) 0.8847(2) 0.05780(13) 0.0561(6) Uani 1 1 d . . . . .
H30A H 0.4105 0.8827 0.1007 0.084 Uiso 1 1 calc R U . . .
H30B H 0.3895 0.8335 0.0368 0.084 Uiso 1 1 calc R U . . .
H30C H 0.4035 0.9536 0.0421 0.084 Uiso 1 1 calc R U . . .
C31 C 0.43637(11) 0.4842(2) 0.08313(12) 0.0599(7) Uani 1 1 d D . . . .
H31A H 0.4034 0.5080 0.0589 0.072 Uiso 0.85 1 calc R U P B 1
H31B H 0.4583 0.4272 0.1030 0.072 Uiso 0.15 1 calc R U P B 2
C32 C 0.4231(2) 0.4499(4) 0.14221(19) 0.0822(16) Uani 0.85 1 d D . P C 1
H32A H 0.4049 0.5056 0.1600 0.123 Uiso 0.85 1 calc R U P C 1
H32B H 0.4550 0.4326 0.1689 0.123 Uiso 0.85 1 calc R U P C 1
H32C H 0.4007 0.3890 0.1366 0.123 Uiso 0.85 1 calc R U P C 1
C33 C 0.45677(15) 0.3977(3) 0.04941(15) 0.0659(9) Uani 0.85 1 d D . P C 1
H33A H 0.4318 0.3408 0.0454 0.099 Uiso 0.85 1 calc R U P C 1
H33B H 0.4899 0.3738 0.0711 0.099 Uiso 0.85 1 calc R U P C 1
H33C H 0.4620 0.4219 0.0096 0.099 Uiso 0.85 1 calc R U P C 1
C32B C 0.3943(9) 0.492(4) 0.1201(12) 0.14(2) Uani 0.15 1 d D . P C 2
H32D H 0.3956 0.5604 0.1393 0.215 Uiso 0.15 1 calc R U P C 2
H32E H 0.3985 0.4387 0.1509 0.215 Uiso 0.15 1 calc R U P C 2
H32F H 0.3607 0.4838 0.0948 0.215 Uiso 0.15 1 calc R U P C 2
C33B C 0.4227(7) 0.4466(13) 0.0227(4) 0.054(4) Uiso 0.15 1 d D . P C 2
H33D H 0.4056 0.3795 0.0235 0.081 Uiso 0.15 1 calc R U P C 2
H33E H 0.4542 0.4393 0.0039 0.081 Uiso 0.15 1 calc R U P C 2
H33F H 0.3991 0.4956 -0.0003 0.081 Uiso 0.15 1 calc R U P C 2
C34 C 0.61254(10) 0.63466(18) 0.15762(12) 0.0529(6) Uani 1 1 d . . . . .
H34A H 0.6298 0.7036 0.1626 0.063 Uiso 1 1 calc R U . . .
C35 C 0.64178(13) 0.5694(3) 0.11668(18) 0.0797(10) Uani 1 1 d . . . . .
H35A H 0.6789 0.5697 0.1321 0.120 Uiso 1 1 calc R U . . .
H35B H 0.6364 0.5983 0.0762 0.120 Uiso 1 1 calc R U . . .
H35C H 0.6287 0.4984 0.1156 0.120 Uiso 1 1 calc R U . . .
C36 C 0.61570(13) 0.5856(2) 0.21928(14) 0.0713(8) Uani 1 1 d . . . . .
H36A H 0.5969 0.6285 0.2448 0.107 Uiso 1 1 calc R U . . .
H36B H 0.6521 0.5799 0.2372 0.107 Uiso 1 1 calc R U . . .
H36C H 0.6001 0.5167 0.2155 0.107 Uiso 1 1 calc R U . . .
C41 C 0.28080(17) 0.5187(4) 0.0343(3) 0.1314(19) Uani 1 1 d D . . . .
H41A H 0.3107 0.4736 0.0323 0.197 Uiso 0.82 1 calc R U P D 1
H41B H 0.2500 0.4890 0.0105 0.197 Uiso 0.82 1 calc R U P D 1
H41C H 0.2748 0.5254 0.0760 0.197 Uiso 0.82 1 calc R U P D 1
H41D H 0.3062 0.5159 0.0063 0.197 Uiso 0.18 1 calc R U P D 2
H41E H 0.2629 0.4523 0.0344 0.197 Uiso 0.18 1 calc R U P D 2
H41F H 0.2986 0.5336 0.0746 0.197 Uiso 0.18 1 calc R U P D 2
C42 C 0.29136(17) 0.6228(4) 0.0101(3) 0.1158(19) Uani 0.82 1 d D . P E 1
H42A H 0.2985 0.6152 -0.0316 0.139 Uiso 0.82 1 calc R U P E 1
H42B H 0.3228 0.6521 0.0341 0.139 Uiso 0.82 1 calc R U P E 1
C43 C 0.24478(15) 0.6997(4) 0.01127(19) 0.0891(14) Uani 0.82 1 d D . P E 1
H43A H 0.2135 0.6708 -0.0132 0.107 Uiso 0.82 1 calc R U P E 1
H43B H 0.2374 0.7064 0.0529 0.107 Uiso 0.82 1 calc R U P E 1
C42B C 0.24145(15) 0.6032(4) 0.01511(19) 0.107(7) Uiso 0.18 1 d DR . P E 2
H42C H 0.2176 0.6112 0.0452 0.129 Uiso 0.18 1 calc R U P E 2
H42D H 0.2207 0.5850 -0.0237 0.129 Uiso 0.18 1 calc R U P E 2
C43B C 0.27625(15) 0.7218(4) 0.00811(19) 0.117(9) Uiso 0.18 1 d DR . P E 2
H43C H 0.2966 0.7455 0.0460 0.140 Uiso 0.18 1 calc R U P E 2
H43D H 0.2978 0.7211 -0.0246 0.140 Uiso 0.18 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 S1 Si1 111.25(6) . .
S1 Si1 S1 98.32(4) . 2_655
S1 Si1 Br1 111.382(13) . .
S1 Si1 Br1 113.802(14) 2_655 .
S1 Si1 Br1 113.802(14) . 2_655
S1 Si1 Br1 111.382(13) 2_655 2_655
Br1 Si1 Br1 108.07(3) . 2_655
C2 C1 C6 121.24(15) . .
C2 C1 S1 121.91(13) . .
C6 C1 S1 115.91(13) . .
C3 C2 C1 117.99(16) . .
C3 C2 C7 117.14(16) . .
C1 C2 C7 124.75(16) . .
C4 C3 C2 121.45(17) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C5 C4 C3 119.93(17) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 121.09(17) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C1 118.27(16) . .
C5 C6 C22 118.25(15) . .
C1 C6 C22 123.28(15) . .
C8 C7 C12 120.3(2) . .
C8 C7 C2 120.27(19) . .
C12 C7 C2 119.1(2) . .
C9 C8 C7 118.5(2) . .
C9 C8 C13 118.8(2) . .
C7 C8 C13 122.69(18) . .
C10 C9 C8 122.6(3) . .
C10 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
C9 C10 C11 117.7(2) . .
C9 C10 C16 109.4(3) . .
C11 C10 C16 132.9(3) . .
C9 C10 C16B 138.6(4) . .
C11 C10 C16B 103.6(3) . .
C10 C11 C12 123.0(3) . .
C10 C11 H11 118.5 . .
C12 C11 H11 118.5 . .
C11 C12 C7 117.7(3) . .
C11 C12 C19 120.4(2) . .
C7 C12 C19 121.60(19) . .
C8 C13 C15 111.9(2) . .
C8 C13 C14 112.5(2) . .
C15 C13 C14 108.8(2) . .
C8 C13 H13 107.8 . .
C15 C13 H13 107.8 . .
C14 C13 H13 107.8 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C18 112.5(3) . .
C17 C16 C10 108.3(3) . .
C18 C16 C10 105.6(3) . .
C17 C16 H16 110.1 . .
C18 C16 H16 110.1 . .
C10 C16 H16 110.1 . .
C18 C16B C17B 111.4(4) . .
C18 C16B C10 106.5(3) . .
C17B C16B C10 104.7(4) . .
C18 C16B H16B 111.3 . .
C17B C16B H16B 111.3 . .
C10 C16B H16B 111.3 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16B C17B H17D 109.5 . .
C16B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C16B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16B C18 H18D 109.5 . .
C16B C18 H18E 109.5 . .
H18D C18 H18E 109.5 . .
C16B C18 H18F 109.5 . .
H18D C18 H18F 109.5 . .
H18E C18 H18F 109.5 . .
C12 C19 C21 114.3(2) . .
C12 C19 C20 107.8(3) . .
C21 C19 C20 111.7(3) . .
C12 C19 H19A 107.6 . .
C21 C19 H19A 107.6 . .
C20 C19 H19A 107.6 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C27 C22 C23 120.17(17) . .
C27 C22 C6 119.18(17) . .
C23 C22 C6 120.55(16) . .
C24 C23 C22 118.52(19) . .
C24 C23 C28 119.81(18) . .
C22 C23 C28 121.64(17) . .
C25 C24 C23 122.4(2) . .
C25 C24 H24 118.8 . .
C23 C24 H24 118.8 . .
C26 C25 C24 117.78(19) . .
C26 C25 C31 121.7(2) . .
C24 C25 C31 120.6(2) . .
C25 C26 C27 122.6(2) . .
C25 C26 H26 118.7 . .
C27 C26 H26 118.7 . .
C26 C27 C22 118.5(2) . .
C26 C27 C34 119.5(2) . .
C22 C27 C34 122.06(18) . .
C23 C28 C29 110.92(18) . .
C23 C28 C30 113.17(19) . .
C29 C28 C30 109.97(19) . .
C23 C28 H28 107.5 . .
C29 C28 H28 107.5 . .
C30 C28 H28 107.5 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C33B C31 C32B 117.2(9) . .
C32 C31 C33 112.1(3) . .
C33B C31 C25 115.9(7) . .
C32B C31 C25 112.4(14) . .
C32 C31 C25 110.7(3) . .
C33 C31 C25 112.7(2) . .
C32 C31 H31A 107.0 . .
C33 C31 H31A 107.0 . .
C25 C31 H31A 107.0 . .
C33B C31 H31B 102.9 . .
C32B C31 H31B 102.9 . .
C25 C31 H31B 102.9 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C32B H32D 109.5 . .
C31 C32B H32E 109.5 . .
H32D C32B H32E 109.5 . .
C31 C32B H32F 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
C31 C33B H33D 109.5 . .
C31 C33B H33E 109.5 . .
H33D C33B H33E 109.5 . .
C31 C33B H33F 109.5 . .
H33D C33B H33F 109.5 . .
H33E C33B H33F 109.5 . .
C27 C34 C36 112.8(2) . .
C27 C34 C35 109.6(2) . .
C36 C34 C35 110.7(2) . .
C27 C34 H34A 107.8 . .
C36 C34 H34A 107.8 . .
C35 C34 H34A 107.8 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C42B C41 H41D 109.5 . .
C42B C41 H41E 109.5 . .
H41D C41 H41E 109.5 . .
C42B C41 H41F 109.5 . .
H41D C41 H41F 109.5 . .
H41E C41 H41F 109.5 . .
C41 C42 C43 112.6(4) . .
C41 C42 H42A 109.1 . .
C43 C42 H42A 109.1 . .
C41 C42 H42B 109.1 . .
C43 C42 H42B 109.1 . .
H42A C42 H42B 107.8 . .
C43 C43 C42 112.6(5) 7_565 .
C43 C43 H43A 109.1 7_565 .
C42 C43 H43A 109.1 . .
C43 C43 H43B 109.1 7_565 .
C42 C43 H43B 109.1 . .
H43A C43 H43B 107.8 . .
C41 C42B C43B 108.2(2) . .
C41 C42B H42C 110.1 . .
C43B C42B H42C 110.1 . .
C41 C42B H42D 110.1 . .
C43B C42B H42D 110.1 . .
H42C C42B H42D 108.4 . .
C43B C43B C42B 89.3(3) 7_565 .
C43B C43B H43C 113.8 7_565 .
C42B C43B H43C 113.8 . .
C43B C43B H43D 113.8 7_565 .
C42B C43B H43D 113.8 . .
H43C C43B H43D 111.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Si1 2.1977(4) .
S1 C1 1.7969(17) .
S1 Si1 2.1101(6) .
Si1 S1 2.1101(6) 2_655
Si1 Br1 2.1977(4) 2_655
C1 C2 1.402(3) .
C1 C6 1.410(2) .
C2 C3 1.396(3) .
C2 C7 1.503(3) .
C3 C4 1.382(3) .
C3 H3 0.9500 .
C4 C5 1.379(3) .
C4 H4 0.9500 .
C5 C6 1.395(2) .
C5 H5 0.9500 .
C6 C22 1.501(2) .
C7 C8 1.404(3) .
C7 C12 1.407(3) .
C8 C9 1.398(3) .
C8 C13 1.516(3) .
C9 C10 1.372(5) .
C9 H9 0.9500 .
C10 C11 1.381(5) .
C10 C16 1.568(4) .
C10 C16B 1.569(5) .
C11 C12 1.401(3) .
C11 H11 0.9500 .
C12 C19 1.514(4) .
C13 C15 1.533(3) .
C13 C14 1.538(3) .
C13 H13 1.0000 .
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 C17 1.510(5) .
C16 C18 1.522(4) .
C16 H16 1.0000 .
C16B C18 1.502(5) .
C16B C17B 1.512(6) .
C16B H16B 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C18 H18D 0.9800 .
C18 H18E 0.9800 .
C18 H18F 0.9800 .
C19 C21 1.521(5) .
C19 C20 1.549(4) .
C19 H19A 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C27 1.401(3) .
C22 C23 1.406(3) .
C23 C24 1.394(3) .
C23 C28 1.514(3) .
C24 C25 1.382(3) .
C24 H24 0.9500 .
C25 C26 1.381(4) .
C25 C31 1.523(3) .
C26 C27 1.393(3) .
C26 H26 0.9500 .
C27 C34 1.521(3) .
C28 C29 1.532(3) .
C28 C30 1.533(3) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C33B 1.446(8) .
C31 C32B 1.473(8) .
C31 C32 1.493(4) .
C31 C33 1.495(4) .
C31 H31A 1.0000 .
C31 H31B 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 0.9800 .
C34 C36 1.523(4) .
C34 C35 1.533(4) .
C34 H34A 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C41 C42 1.496(7) .
C41 C42B 1.520(7) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C41 H41D 0.9800 .
C41 H41E 0.9800 .
C41 H41F 0.9800 .
C42 C43 1.573(5) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C43 1.442(10) 7_565
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C42B C43B 1.8038 .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
C43B C43B 1.548(8) 7_565
C43B H43C 0.9900 .
C43B H43D 0.9900 .
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_4
Si1 S1 C1 C2 77.34(15) .
Si1 S1 C1 C6 -113.65(12) .
C6 C1 C2 C3 1.6(3) .
S1 C1 C2 C3 170.00(14) .
C6 C1 C2 C7 -174.53(17) .
S1 C1 C2 C7 -6.1(3) .
C1 C2 C3 C4 0.0(3) .
C7 C2 C3 C4 176.37(18) .
C2 C3 C4 C5 -1.0(3) .
C3 C4 C5 C6 0.4(3) .
C4 C5 C6 C1 1.1(3) .
C4 C5 C6 C22 -174.04(17) .
C2 C1 C6 C5 -2.1(3) .
S1 C1 C6 C5 -171.18(13) .
C2 C1 C6 C22 172.77(17) .
S1 C1 C6 C22 3.7(2) .
C3 C2 C7 C8 72.2(2) .
C1 C2 C7 C8 -111.6(2) .
C3 C2 C7 C12 -101.7(2) .
C1 C2 C7 C12 74.4(2) .
C12 C7 C8 C9 -1.5(3) .
C2 C7 C8 C9 -175.36(17) .
C12 C7 C8 C13 177.46(19) .
C2 C7 C8 C13 3.6(3) .
C7 C8 C9 C10 -0.5(3) .
C13 C8 C9 C10 -179.4(2) .
C8 C9 C10 C11 1.6(3) .
C8 C9 C10 C16 -177.9(2) .
C8 C9 C10 C16B -176.0(3) .
C9 C10 C11 C12 -0.9(4) .
C16 C10 C11 C12 178.4(3) .
C16B C10 C11 C12 177.4(3) .
C10 C11 C12 C7 -0.9(4) .
C10 C11 C12 C19 172.8(2) .
C8 C7 C12 C11 2.1(3) .
C2 C7 C12 C11 176.06(19) .
C8 C7 C12 C19 -171.5(2) .
C2 C7 C12 C19 2.4(3) .
C9 C8 C13 C15 78.2(2) .
C7 C8 C13 C15 -100.7(2) .
C9 C8 C13 C14 -44.5(3) .
C7 C8 C13 C14 136.5(2) .
C9 C10 C16 C17 -129.5(4) .
C11 C10 C16 C17 51.1(5) .
C16B C10 C16 C17 53.0(5) .
C9 C10 C16 C18 109.7(3) .
C11 C10 C16 C18 -69.7(4) .
C16B C10 C16 C18 -67.8(4) .
C9 C10 C16B C18 66.8(5) .
C11 C10 C16B C18 -111.0(3) .
C16 C10 C16B C18 70.4(4) .
C9 C10 C16B C17B -51.2(6) .
C11 C10 C16B C17B 130.9(4) .
C16 C10 C16B C17B -47.6(5) .
C17B C16B C18 C16 43.8(4) .
C10 C16B C18 C16 -69.8(4) .
C17 C16 C18 C16B -48.8(5) .
C10 C16 C18 C16B 69.2(4) .
C11 C12 C19 C21 45.3(4) .
C7 C12 C19 C21 -141.2(3) .
C11 C12 C19 C20 -79.5(3) .
C7 C12 C19 C20 94.0(3) .
C5 C6 C22 C27 92.7(2) .
C1 C6 C22 C27 -82.2(2) .
C5 C6 C22 C23 -83.8(2) .
C1 C6 C22 C23 101.4(2) .
C27 C22 C23 C24 1.7(3) .
C6 C22 C23 C24 178.10(17) .
C27 C22 C23 C28 -176.33(18) .
C6 C22 C23 C28 0.1(3) .
C22 C23 C24 C25 -0.1(3) .
C28 C23 C24 C25 177.9(2) .
C23 C24 C25 C26 -0.6(3) .
C23 C24 C25 C31 178.9(2) .
C24 C25 C26 C27 -0.2(4) .
C31 C25 C26 C27 -179.8(2) .
C25 C26 C27 C22 1.8(3) .
C25 C26 C27 C34 -176.4(2) .
C23 C22 C27 C26 -2.5(3) .
C6 C22 C27 C26 -178.92(18) .
C23 C22 C27 C34 175.65(19) .
C6 C22 C27 C34 -0.8(3) .
C24 C23 C28 C29 -80.4(2) .
C22 C23 C28 C29 97.6(2) .
C24 C23 C28 C30 43.8(3) .
C22 C23 C28 C30 -138.21(19) .
C26 C25 C31 C33B -112.1(8) .
C24 C25 C31 C33B 68.4(8) .
C26 C25 C31 C32B 109(2) .
C24 C25 C31 C32B -70(2) .
C26 C25 C31 C32 66.6(4) .
C24 C25 C31 C32 -112.9(3) .
C26 C25 C31 C33 -59.8(3) .
C24 C25 C31 C33 120.7(3) .
C26 C27 C34 C36 -55.8(3) .
C22 C27 C34 C36 126.1(2) .
C26 C27 C34 C35 68.0(3) .
C22 C27 C34 C35 -110.1(3) .
C42B C41 C42 C43 15.3(3) .
C41 C42 C43 C43 179.2(5) 7_565
C42 C41 C42B C43B -14.6(4) .
C41 C42B C43B C43B -178.0(5) 7_565
