#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:53:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178981 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/04/4120456.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_4120456
loop_
_publ_author_name
'Lips, Felicitas'
'Fettinger, James C.'
'Mansikkamäki, Akseli'
'Tuononen, Heikki M.'
'Power, Philip P.'
_publ_section_title
;
 Reversible Complexation of Ethylene by a Silylene under Ambient
 Conditions.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              634
_journal_page_last               637
_journal_paper_doi               10.1021/ja411951y
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C55 H58 S2 Si, C7 H8'
_chemical_formula_sum            'C62 H66 S2 Si'
_chemical_formula_weight         903.35
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 110.7929(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2065(12)
_cell_length_b                   19.850(2)
_cell_length_c                   12.2681(13)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.35
_cell_volume                     2551.3(5)
_computing_cell_refinement       'SAINT (8.27b) (Bruker, 2012)'
_computing_data_collection       'Apex2 (2013.6-2) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.27b) (Bruker, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22915
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.051
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.9477
_exptl_absorpt_correction_T_min  0.7862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1 (Sheldrick, 2012)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       Rod
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.845
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5865
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0702
_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)+(0.0167P)²+5.1299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5420
_reflns_number_total             5865
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja411951y_si_002.cif
_cod_data_source_block           fl122fmi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2551.2(5)
_cod_database_code               4120456
#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   0.872
_shelx_estimated_absorpt_t_max   0.977
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
S1 S 0.17029(5) 0.30362(3) 0.09431(5) 0.02514(16) Uani 1 1 d . . . . .
Si1 Si 0.2500 0.24676(5) 0.2500 0.0230(2) Uani 1 2 d S T P . .
C1 C 0.0007(2) 0.30287(17) 0.0589(2) 0.0326(6) Uani 1 1 d . . . . .
C2 C -0.0753(3) 0.2753(2) -0.0498(2) 0.0424(8) Uani 1 1 d . . . . .
C3 C -0.2081(3) 0.2798(3) -0.0837(3) 0.0706(15) Uani 1 1 d . . . . .
H3 H -0.2604 0.2606 -0.1558 0.085 Uiso 1 1 calc R U . . .
C4 C -0.2647(3) 0.3116(3) -0.0143(3) 0.0842(18) Uani 1 1 d . . . . .
H4 H -0.3551 0.3150 -0.0394 0.101 Uiso 1 1 calc R U . . .
C5 C -0.1892(3) 0.3386(3) 0.0920(3) 0.0660(13) Uani 1 1 d . . . . .
H5 H -0.2285 0.3601 0.1397 0.079 Uiso 1 1 calc R U . . .
C6 C -0.0565(2) 0.33466(19) 0.1300(2) 0.0392(7) Uani 1 1 d . . . . .
C7 C -0.0215(3) 0.24190(18) -0.1325(2) 0.0390(7) Uani 1 1 d . . . . .
C8 C 0.0343(2) 0.28109(17) -0.1968(2) 0.0353(7) Uani 1 1 d . . . . .
C9 C 0.0790(3) 0.2492(2) -0.2767(2) 0.0425(8) Uani 1 1 d . . . . .
H9 H 0.1194 0.2758 -0.3181 0.051 Uiso 1 1 calc R U . . .
C10 C 0.0670(3) 0.1810(2) -0.2979(3) 0.0538(9) Uani 1 1 d . . . . .
C11 C 0.0093(4) 0.1438(2) -0.2350(3) 0.0680(12) Uani 1 1 d . . . . .
H11 H -0.0003 0.0966 -0.2478 0.082 Uiso 1 1 calc R U . . .
C12 C -0.0354(4) 0.1733(2) -0.1530(3) 0.0582(11) Uani 1 1 d . . . . .
C13 C 0.0419(4) 0.35566(19) -0.1850(3) 0.0518(9) Uani 1 1 d . . . . .
H13A H 0.0621 0.3751 -0.2498 0.078 Uiso 1 1 calc R U . . .
H13B H 0.1088 0.3678 -0.1110 0.078 Uiso 1 1 calc R U . . .
H13C H -0.0403 0.3733 -0.1863 0.078 Uiso 1 1 calc R U . . .
C14 C 0.1153(5) 0.1485(3) -0.3859(3) 0.0788(14) Uani 1 1 d . . . . .
H14A H 0.1633 0.1076 -0.3522 0.118 Uiso 1 1 calc R U . . .
H14B H 0.1712 0.1801 -0.4064 0.118 Uiso 1 1 calc R U . . .
H14C H 0.0428 0.1367 -0.4562 0.118 Uiso 1 1 calc R U . . .
C15 C -0.0986(6) 0.1281(3) -0.0886(4) 0.099(2) Uani 1 1 d . . . . .
H15A H -0.0941 0.1497 -0.0155 0.149 Uiso 1 1 calc R U . . .
H15B H -0.0541 0.0847 -0.0716 0.149 Uiso 1 1 calc R U . . .
H15C H -0.1882 0.1207 -0.1375 0.149 Uiso 1 1 calc R U . . .
C16 C 0.0146(2) 0.36820(17) 0.2438(2) 0.0344(7) Uani 1 1 d . . . . .
C17 C 0.0177(2) 0.33722(17) 0.3485(2) 0.0346(7) Uani 1 1 d . . . . .
C18 C 0.0718(2) 0.37267(17) 0.4527(2) 0.0356(7) Uani 1 1 d . . . . .
H18 H 0.0747 0.3519 0.5234 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1216(3) 0.43705(17) 0.4572(3) 0.0405(7) Uani 1 1 d . . . . .
C20 C 0.1171(3) 0.46624(17) 0.3522(3) 0.0454(8) Uani 1 1 d . . . . .
H20 H 0.1508 0.5102 0.3532 0.054 Uiso 1 1 calc R U . . .
C21 C 0.0648(3) 0.43280(17) 0.2467(3) 0.0400(7) Uani 1 1 d . . . . .
C22 C -0.0361(3) 0.2677(2) 0.3488(3) 0.0492(9) Uani 1 1 d . . . . .
H22A H -0.0089 0.2508 0.4290 0.074 Uiso 1 1 calc R U . . .
H22B H -0.0049 0.2374 0.3017 0.074 Uiso 1 1 calc R U . . .
H22C H -0.1295 0.2696 0.3158 0.074 Uiso 1 1 calc R U . . .
C23 C 0.1774(3) 0.4751(2) 0.5705(3) 0.0534(9) Uani 1 1 d . . . . .
H23A H 0.1355 0.5191 0.5633 0.080 Uiso 1 1 calc R U . . .
H23B H 0.2691 0.4817 0.5886 0.080 Uiso 1 1 calc R U . . .
H23C H 0.1640 0.4494 0.6333 0.080 Uiso 1 1 calc R U . . .
C24 C 0.0578(4) 0.46745(19) 0.1344(3) 0.0545(10) Uani 1 1 d . . . . .
H24A H 0.0880 0.5140 0.1513 0.082 Uiso 1 1 calc R U . . .
H24B H -0.0308 0.4675 0.0800 0.082 Uiso 1 1 calc R U . . .
H24C H 0.1115 0.4433 0.0995 0.082 Uiso 1 1 calc R U . . .
C31 C 0.3599(9) 0.1704(4) 0.2730(7) 0.0293(19) Uiso 0.33 1 d D . P A -1
H31 H 0.4377 0.1712 0.3454 0.035 Uiso 0.33 1 calc R U P A -1
C32 C 0.2298(9) 0.1599(4) 0.2921(8) 0.034(2) Uiso 0.33 1 d D . P A -1
H32 H 0.2356 0.1533 0.3747 0.040 Uiso 0.33 1 calc R U P A -1
C33 C 0.1685(9) 0.1017(4) 0.2072(7) 0.047(2) Uiso 0.33 1 d D . P A -1
H33 H 0.0743 0.0957 0.1857 0.057 Uiso 0.33 1 calc R U P A -1
C34 C 0.2158(9) 0.1151(5) 0.1053(7) 0.043(2) Uiso 0.33 1 d D . P A -1
H34A H 0.1849 0.1586 0.0658 0.052 Uiso 0.33 1 calc R U P A -1
H34B H 0.1944 0.0780 0.0475 0.052 Uiso 0.33 1 calc R U P A -1
C35 C 0.3592(9) 0.1168(4) 0.1815(7) 0.042(2) Uiso 0.33 1 d D . P A -1
H35 H 0.4212 0.1230 0.1404 0.051 Uiso 0.33 1 calc R U P A -1
C36 C 0.3678(10) 0.0501(5) 0.2500(9) 0.045(2) Uiso 0.33 1 d D . P A -1
H36 H 0.4391 0.0206 0.2754 0.055 Uiso 0.33 1 calc R U P A -1
C37 C 0.2526(11) 0.0410(4) 0.2677(9) 0.036(2) Uiso 0.33 1 d D . P A -1
H37 H 0.2306 0.0052 0.3083 0.043 Uiso 0.33 1 calc R U P A -1
C41 C 0.3181(14) 0.1609(6) 0.2724(11) 0.017(3) Uiso 0.17 1 d D . P A -2
H41 H 0.3957 0.1543 0.3438 0.020 Uiso 0.17 1 calc R U P A -2
C42 C 0.1874(14) 0.1659(6) 0.2931(12) 0.017(3) Uiso 0.17 1 d D . P A -2
H42 H 0.1919 0.1628 0.3758 0.021 Uiso 0.17 1 calc R U P A -2
C43 C 0.1109(13) 0.1098(6) 0.2094(11) 0.024(3) Uiso 0.17 1 d D . P A -2
H43 H 0.0169 0.1088 0.1925 0.029 Uiso 0.17 1 calc R U P A -2
C44 C 0.1533(13) 0.1187(7) 0.1034(10) 0.023(3) Uiso 0.17 1 d D . P A -2
H44A H 0.1349 0.1643 0.0687 0.028 Uiso 0.17 1 calc R U P A -2
H44B H 0.1173 0.0839 0.0428 0.028 Uiso 0.17 1 calc R U P A -2
C45 C 0.2968(12) 0.1076(6) 0.1744(10) 0.020(3) Uiso 0.17 1 d D . P A -2
H45 H 0.3564 0.1090 0.1302 0.024 Uiso 0.17 1 calc R U P A -2
C46 C 0.3020(19) 0.0424(7) 0.2511(14) 0.014(3) Uiso 0.17 1 d D . P A -2
H46 H 0.3674 0.0094 0.2773 0.017 Uiso 0.17 1 calc R U P A -2
C47 C 0.188(2) 0.0457(9) 0.2702(18) 0.032(5) Uiso 0.17 1 d D . P A -2
H47 H 0.1607 0.0138 0.3139 0.038 Uiso 0.17 1 calc R U P A -2
C51 C 0.7471(7) 0.0592(3) 0.3140(5) 0.054(2) Uiso 0.35 1 d DG U P B -1
C52 C 0.7846(7) 0.1210(3) 0.2836(5) 0.062(3) Uiso 0.35 1 d DG . P B -1
H52 H 0.8255 0.1532 0.3423 0.074 Uiso 0.35 1 calc R U P B -1
C53 C 0.7621(7) 0.1358(3) 0.1672(6) 0.063(3) Uiso 0.35 1 d G . P B -1
H53 H 0.7877 0.1781 0.1464 0.076 Uiso 0.35 1 calc R U P B -1
C54 C 0.7021(8) 0.0888(4) 0.0813(5) 0.061(3) Uiso 0.35 1 d G . P B -1
H54 H 0.6868 0.0989 0.0017 0.073 Uiso 0.35 1 calc R U P B -1
C55 C 0.6647(8) 0.0270(4) 0.1117(5) 0.083(4) Uiso 0.35 1 d G U P B -1
H55 H 0.6237 -0.0052 0.0530 0.099 Uiso 0.35 1 calc R U P B -1
C56 C 0.6872(8) 0.0122(3) 0.2281(6) 0.076(4) Uiso 0.35 1 d DG . P B -1
H56 H 0.6616 -0.0301 0.2489 0.091 Uiso 0.35 1 calc R U P B -1
C57 C 0.7653(11) 0.0446(5) 0.4370(7) 0.060(3) Uiso 0.35 1 d D . P B -1
H57A H 0.7950 0.0853 0.4840 0.090 Uiso 0.35 1 calc R U P B -1
H57B H 0.8289 0.0088 0.4661 0.090 Uiso 0.35 1 calc R U P B -1
H57C H 0.6841 0.0300 0.4425 0.090 Uiso 0.35 1 calc R U P B -1
C61 C 0.7798(16) 0.0719(10) 0.3634(14) 0.062(4) Uiso 0.15 1 d DG U P C -2
C62 C 0.6529(15) 0.0555(12) 0.3027(16) 0.078(14) Uiso 0.15 1 d DG . P C -2
H62 H 0.5936 0.0543 0.3421 0.094 Uiso 0.15 1 calc R U P C -2
C63 C 0.6126(17) 0.0409(9) 0.1843(16) 0.053(6) Uiso 0.15 1 d G . P C -2
H63 H 0.5258 0.0297 0.1428 0.063 Uiso 0.15 1 calc R U P C -2
C64 C 0.699(2) 0.0427(12) 0.1266(15) 0.082(4) Uiso 0.15 1 d G U P C -2
H64 H 0.6717 0.0327 0.0457 0.099 Uiso 0.15 1 calc R U P C -2
C65 C 0.826(2) 0.0591(15) 0.1874(18) 0.092(18) Uiso 0.15 1 d G . P C -2
H65 H 0.8854 0.0603 0.1480 0.111 Uiso 0.15 1 calc R U P C -2
C66 C 0.8665(16) 0.0737(11) 0.3058(17) 0.071(8) Uiso 0.15 1 d DG . P C -2
H66 H 0.9532 0.0849 0.3473 0.085 Uiso 0.15 1 calc R U P C -2
C67 C 0.834(2) 0.0377(15) 0.4848(16) 0.071(8) Uiso 0.15 1 d D . P C -2
H67A H 0.8374 0.0705 0.5454 0.106 Uiso 0.15 1 calc R U P C -2
H67B H 0.9205 0.0210 0.4978 0.106 Uiso 0.15 1 calc R U P C -2
H67C H 0.7791 -0.0001 0.4878 0.106 Uiso 0.15 1 calc R U P C -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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 106.55(9) . .
C41 Si1 C42 49.7(5) . .
C32 Si1 C31 49.5(3) . .
C32 Si1 S1 107.5(3) . 2
C41 Si1 S1 109.7(4) . 2
C42 Si1 S1 106.1(4) . 2
C31 Si1 S1 104.2(2) . 2
C32 Si1 S1 134.2(3) . .
C41 Si1 S1 130.1(4) . .
C42 Si1 S1 128.3(4) . .
C31 Si1 S1 126.8(3) . .
S1 Si1 S1 115.77(6) 2 .
C6 C1 C2 120.4(2) . .
C6 C1 S1 121.6(2) . .
C2 C1 S1 117.6(2) . .
C3 C2 C1 118.5(3) . .
C3 C2 C7 117.8(3) . .
C1 C2 C7 123.7(2) . .
C4 C3 C2 121.2(3) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 119.7(3) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C4 C5 C6 121.0(3) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C1 119.1(3) . .
C5 C6 C16 116.0(3) . .
C1 C6 C16 124.8(2) . .
C12 C7 C8 119.2(3) . .
C12 C7 C2 120.6(3) . .
C8 C7 C2 120.0(3) . .
C9 C8 C7 119.0(3) . .
C9 C8 C13 119.7(3) . .
C7 C8 C13 121.2(3) . .
C10 C9 C8 122.7(3) . .
C10 C9 H9 118.6 . .
C8 C9 H9 118.6 . .
C9 C10 C11 117.0(3) . .
C9 C10 C14 121.1(4) . .
C11 C10 C14 121.9(4) . .
C10 C11 C12 122.3(4) . .
C10 C11 H11 118.8 . .
C12 C11 H11 118.8 . .
C7 C12 C11 119.7(3) . .
C7 C12 C15 121.9(4) . .
C11 C12 C15 118.4(4) . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 119.8(3) . .
C21 C16 C6 120.6(3) . .
C17 C16 C6 119.2(3) . .
C18 C17 C16 118.4(3) . .
C18 C17 C22 120.3(3) . .
C16 C17 C22 121.3(3) . .
C19 C18 C17 122.6(3) . .
C19 C18 H18 118.7 . .
C17 C18 H18 118.7 . .
C18 C19 C20 117.6(3) . .
C18 C19 C23 121.8(3) . .
C20 C19 C23 120.6(3) . .
C21 C20 C19 121.8(3) . .
C21 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
C20 C21 C16 119.8(3) . .
C20 C21 C24 120.0(3) . .
C16 C21 C24 120.2(3) . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C23 H23A 109.5 . .
C19 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C19 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C35 C31 C32 104.6(7) . .
C35 C31 Si1 127.0(6) . .
C32 C31 Si1 62.8(4) . .
C35 C31 H31 115.7 . .
C32 C31 H31 115.7 . .
Si1 C31 H31 115.7 . .
C33 C32 C31 102.3(7) . .
C33 C32 Si1 125.6(6) . .
C31 C32 Si1 67.6(4) . .
C33 C32 H32 116.0 . .
C31 C32 H32 116.0 . .
Si1 C32 H32 116.0 . .
C32 C33 C34 102.6(7) . .
C32 C33 C37 102.1(7) . .
C34 C33 C37 101.3(8) . .
C32 C33 H33 116.2 . .
C34 C33 H33 116.2 . .
C37 C33 H33 116.2 . .
C33 C34 C35 95.5(7) . .
C33 C34 H34A 112.6 . .
C35 C34 H34A 112.6 . .
C33 C34 H34B 112.6 . .
C35 C34 H34B 112.6 . .
H34A C34 H34B 110.1 . .
C31 C35 C34 101.0(7) . .
C31 C35 C36 102.1(7) . .
C34 C35 C36 99.2(7) . .
C31 C35 H35 117.2 . .
C34 C35 H35 117.2 . .
C36 C35 H35 117.2 . .
C37 C36 C35 108.1(8) . .
C37 C36 H36 125.9 . .
C35 C36 H36 125.9 . .
C36 C37 C33 105.4(8) . .
C36 C37 H37 127.3 . .
C33 C37 H37 127.3 . .
C45 C41 C42 105.7(10) . .
C45 C41 Si1 124.8(9) . .
C42 C41 Si1 66.9(7) . .
C45 C41 H41 115.8 . .
C42 C41 H41 115.8 . .
Si1 C41 H41 115.8 . .
C43 C42 C41 100.1(10) . .
C43 C42 Si1 126.4(9) . .
C41 C42 Si1 63.4(7) . .
C43 C42 H42 116.4 . .
C41 C42 H42 116.4 . .
Si1 C42 H42 116.4 . .
C44 C43 C42 102.3(10) . .
C44 C43 C47 102.1(11) . .
C42 C43 C47 100.6(11) . .
C44 C43 H43 116.4 . .
C42 C43 H43 116.4 . .
C47 C43 H43 116.4 . .
C43 C44 C45 94.5(9) . .
C43 C44 H44A 112.8 . .
C45 C44 H44A 112.8 . .
C43 C44 H44B 112.8 . .
C45 C44 H44B 112.8 . .
H44A C44 H44B 110.3 . .
C44 C45 C41 100.5(10) . .
C44 C45 C46 105.2(11) . .
C41 C45 C46 97.6(10) . .
C44 C45 H45 116.9 . .
C41 C45 H45 116.9 . .
C46 C45 H45 116.9 . .
C47 C46 C45 102.7(14) . .
C47 C46 H46 128.6 . .
C45 C46 H46 128.6 . .
C46 C47 C43 110.3(15) . .
C46 C47 H47 124.9 . .
C43 C47 H47 124.9 . .
C52 C51 C56 120.0 . .
C52 C51 C57 120.1(4) . .
C56 C51 C57 119.8(4) . .
C53 C52 C51 120.0 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C54 120.0 . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
C53 C54 C55 120.0 . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C54 C55 C56 120.0 . .
C54 C55 H55 120.0 . .
C56 C55 H55 120.0 . .
C55 C56 C51 120.0 . .
C55 C56 H56 120.0 . .
C51 C56 H56 120.0 . .
C51 C57 H57A 109.5 . .
C51 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C51 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C62 C61 C66 120.0 . .
C62 C61 C67 113.0(6) . .
C66 C61 C67 113.1(6) . .
C61 C62 C63 120.0 . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C64 C63 C62 120.0 . .
C64 C63 H63 120.0 . .
C62 C63 H63 120.0 . .
C63 C64 C65 120.0 . .
C63 C64 H64 120.0 . .
C65 C64 H64 120.0 . .
C66 C65 C64 120.0 . .
C66 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C65 C66 C61 120.0 . .
C65 C66 H66 120.0 . .
C61 C66 H66 120.0 . .
C61 C67 H67A 109.5 . .
C61 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C61 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.793(2) .
S1 Si1 2.1234(8) .
Si1 C32 1.837(9) .
Si1 C41 1.847(12) .
Si1 C42 1.900(13) .
Si1 C31 1.909(8) .
Si1 S1 2.1234(8) 2
C1 C6 1.402(4) .
C1 C2 1.413(4) .
C2 C3 1.399(4) .
C2 C7 1.505(4) .
C3 C4 1.382(5) .
C3 H3 0.9500 .
C4 C5 1.385(5) .
C4 H4 0.9500 .
C5 C6 1.394(4) .
C5 H5 0.9500 .
C6 C16 1.496(4) .
C7 C12 1.383(5) .
C7 C8 1.404(4) .
C8 C9 1.400(4) .
C8 C13 1.487(5) .
C9 C10 1.378(5) .
C9 H9 0.9500 .
C10 C11 1.382(6) .
C10 C14 1.514(5) .
C11 C12 1.402(5) .
C11 H11 0.9500 .
C12 C15 1.527(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
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 C21 1.395(5) .
C16 C17 1.414(4) .
C17 C18 1.395(4) .
C17 C22 1.506(5) .
C18 C19 1.388(5) .
C18 H18 0.9500 .
C19 C20 1.396(4) .
C19 C23 1.510(5) .
C20 C21 1.386(5) .
C20 H20 0.9500 .
C21 C24 1.517(4) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C31 C35 1.545(7) .
C31 C32 1.571(8) .
C31 H31 1.0000 .
C32 C33 1.545(8) .
C32 H32 1.0000 .
C33 C34 1.545(8) .
C33 C37 1.547(8) .
C33 H33 1.0000 .
C34 C35 1.546(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.553(8) .
C35 H35 1.0000 .
C36 C37 1.394(9) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C41 C45 1.555(13) .
C41 C42 1.576(15) .
C41 H41 1.0000 .
C42 C43 1.551(14) .
C42 H42 1.0000 .
C43 C44 1.544(14) .
C43 C47 1.571(17) .
C43 H43 1.0000 .
C44 C45 1.549(14) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.589(15) .
C45 H45 1.0000 .
C46 C47 1.376(17) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C51 C52 1.3900 .
C51 C56 1.3900 .
C51 C57 1.478(7) .
C52 C53 1.3900 .
C52 H52 0.9500 .
C53 C54 1.3900 .
C53 H53 0.9500 .
C54 C55 1.3900 .
C54 H54 0.9500 .
C55 C56 1.3900 .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C61 C62 1.3900 .
C61 C66 1.3900 .
C61 C67 1.551(8) .
C62 C63 1.3900 .
C62 H62 0.9500 .
C63 C64 1.3900 .
C63 H63 0.9500 .
C64 C65 1.3900 .
C64 H64 0.9500 .
C65 C66 1.3900 .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
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
Si1 S1 C1 C6 66.1(3) .
Si1 S1 C1 C2 -120.5(2) .
C6 C1 C2 C3 -0.7(5) .
S1 C1 C2 C3 -174.2(3) .
C6 C1 C2 C7 178.4(3) .
S1 C1 C2 C7 4.9(5) .
C1 C2 C3 C4 1.3(7) .
C7 C2 C3 C4 -177.9(4) .
C2 C3 C4 C5 -1.2(8) .
C3 C4 C5 C6 0.5(8) .
C4 C5 C6 C1 0.0(7) .
C4 C5 C6 C16 177.5(4) .
C2 C1 C6 C5 0.1(5) .
S1 C1 C6 C5 173.3(3) .
C2 C1 C6 C16 -177.1(3) .
S1 C1 C6 C16 -3.9(5) .
C3 C2 C7 C12 -69.3(5) .
C1 C2 C7 C12 111.5(4) .
C3 C2 C7 C8 105.4(4) .
C1 C2 C7 C8 -73.8(4) .
C12 C7 C8 C9 -2.6(4) .
C2 C7 C8 C9 -177.4(2) .
C12 C7 C8 C13 175.0(3) .
C2 C7 C8 C13 0.1(4) .
C7 C8 C9 C10 2.1(4) .
C13 C8 C9 C10 -175.4(3) .
C8 C9 C10 C11 -0.8(5) .
C8 C9 C10 C14 179.4(3) .
C9 C10 C11 C12 0.0(6) .
C14 C10 C11 C12 179.8(4) .
C8 C7 C12 C11 1.8(5) .
C2 C7 C12 C11 176.6(3) .
C8 C7 C12 C15 -178.3(4) .
C2 C7 C12 C15 -3.5(5) .
C10 C11 C12 C7 -0.5(6) .
C10 C11 C12 C15 179.6(4) .
C5 C6 C16 C21 -97.9(4) .
C1 C6 C16 C21 79.4(4) .
C5 C6 C16 C17 74.7(4) .
C1 C6 C16 C17 -108.1(3) .
C21 C16 C17 C18 -0.2(4) .
C6 C16 C17 C18 -172.8(2) .
C21 C16 C17 C22 179.7(3) .
C6 C16 C17 C22 7.1(4) .
C16 C17 C18 C19 0.5(4) .
C22 C17 C18 C19 -179.4(3) .
C17 C18 C19 C20 -0.5(4) .
C17 C18 C19 C23 178.8(3) .
C18 C19 C20 C21 0.1(4) .
C23 C19 C20 C21 -179.2(3) .
C19 C20 C21 C16 0.2(4) .
C19 C20 C21 C24 177.8(3) .
C17 C16 C21 C20 -0.1(4) .
C6 C16 C21 C20 172.4(3) .
C17 C16 C21 C24 -177.8(3) .
C6 C16 C21 C24 -5.3(4) .
C35 C31 C32 C33 -0.8(8) .
Si1 C31 C32 C33 123.7(7) .
C35 C31 C32 Si1 -124.5(6) .
C41 Si1 C32 C33 -83.8(12) .
C42 Si1 C32 C33 90(2) .
C31 Si1 C32 C33 -89.3(9) .
S1 Si1 C32 C33 176.7(7) 2
S1 Si1 C32 C33 16.2(11) .
C41 Si1 C32 C31 5.5(9) .
C42 Si1 C32 C31 179(2) .
S1 Si1 C32 C31 -94.0(4) 2
S1 Si1 C32 C31 105.5(4) .
C31 C32 C33 C34 -33.6(8) .
Si1 C32 C33 C34 37.5(10) .
C31 C32 C33 C37 71.1(8) .
Si1 C32 C33 C37 142.2(8) .
C32 C33 C34 C35 54.6(8) .
C37 C33 C34 C35 -50.7(8) .
C32 C31 C35 C34 34.7(8) .
Si1 C31 C35 C34 -32.1(10) .
C32 C31 C35 C36 -67.4(8) .
Si1 C31 C35 C36 -134.1(7) .
C33 C34 C35 C31 -54.1(8) .
C33 C34 C35 C36 50.3(8) .
C31 C35 C36 C37 69.6(10) .
C34 C35 C36 C37 -33.9(9) .
C35 C36 C37 C33 1.4(10) .
C32 C33 C37 C36 -73.9(9) .
C34 C33 C37 C36 31.8(9) .
C32 Si1 C41 C45 95.8(15) .
C42 Si1 C41 C45 93.5(13) .
C31 Si1 C41 C45 -100(2) .
S1 Si1 C41 C45 -171.7(10) 2
S1 Si1 C41 C45 -16.9(15) .
C32 Si1 C41 C42 2.3(9) .
C31 Si1 C41 C42 166(2) .
S1 Si1 C41 C42 94.8(6) 2
S1 Si1 C41 C42 -110.5(7) .
C45 C41 C42 C43 4.2(13) .
Si1 C41 C42 C43 125.9(9) .
C45 C41 C42 Si1 -121.6(9) .
C32 Si1 C42 C43 -88(2) .
C41 Si1 C42 C43 -82.7(13) .
C31 Si1 C42 C43 -86.7(12) .
S1 Si1 C42 C43 174.9(11) 2
S1 Si1 C42 C43 31.3(15) .
C32 Si1 C42 C41 -5.0(18) .
C31 Si1 C42 C41 -4.0(6) .
S1 Si1 C42 C41 -102.4(6) 2
S1 Si1 C42 C41 114.0(6) .
C41 C42 C43 C44 -39.1(12) .
Si1 C42 C43 C44 25.1(15) .
C41 C42 C43 C47 65.9(13) .
Si1 C42 C43 C47 130.2(13) .
C42 C43 C44 C45 58.7(11) .
C47 C43 C44 C45 -45.2(13) .
C43 C44 C45 C41 -53.8(11) .
C43 C44 C45 C46 47.1(12) .
C42 C41 C45 C44 31.6(12) .
Si1 C41 C45 C44 -40.9(14) .
C42 C41 C45 C46 -75.5(13) .
Si1 C41 C45 C46 -148.0(12) .
C44 C45 C46 C47 -30.9(14) .
C41 C45 C46 C47 72.2(13) .
C45 C46 C47 C43 0.0(17) .
C44 C43 C47 C46 30.5(17) .
C42 C43 C47 C46 -74.6(16) .
C56 C51 C52 C53 0.0 .
C57 C51 C52 C53 -177.1(9) .
C51 C52 C53 C54 0.0 .
C52 C53 C54 C55 0.0 .
C53 C54 C55 C56 0.0 .
C54 C55 C56 C51 0.0 .
C52 C51 C56 C55 0.0 .
C57 C51 C56 C55 177.1(9) .
C66 C61 C62 C63 0.0 .
C67 C61 C62 C63 -137.4(16) .
C61 C62 C63 C64 0.0 .
C62 C63 C64 C65 0.0 .
C63 C64 C65 C66 0.0 .
C64 C65 C66 C61 0.0 .
C62 C61 C66 C65 0.0 .
C67 C61 C66 C65 137.4(16) .
