# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1055932'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        bisphenalenethienoacene
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H54 S2 Si2'
_chemical_formula_sum            'C52 H54 S2 Si2'
_chemical_formula_weight         799.25

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.7574(16)
_cell_length_b                   14.7085(14)
_cell_length_c                   17.0416(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.251(5)
_cell_angle_gamma                90
_cell_volume                     4451.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7267
_cell_measurement_theta_min      2.488
_cell_measurement_theta_max      61.285

_exptl_crystal_description       'prism frag'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.526
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.123
_exptl_absorpt_coefficient_mu    1.850
_shelx_estimated_absorpt_T_min   0.443
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_process_details   Sadabs
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22230
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.488
_diffrn_reflns_theta_max         61.285
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.787
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.922
_reflns_number_total             6340
_reflns_number_gt                4760
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX v2014.11.0'
_computing_cell_refinement       
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_reduction        'Saint, APEX v2014.11.0.'
_computing_structure_solution    'SHELXT, Acta Cryst., Sect. A 2015, A71, 3-8.'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX v2014.11.0.'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1482P)²+9.1077P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00036(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6340
_refine_ls_number_parameters     519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2471
_refine_ls_wR_factor_gt          0.2043
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.10775(6) 0.09811(7) 0.69199(6) 0.0228(3) Uani 1 1 d . . . . .
S2 S 0.12033(6) 0.09332(8) 0.75242(5) 0.0240(3) Uani 1 1 d . . . . .
Si1 Si 0.34533(7) 0.17958(10) 0.89457(7) 0.0308(4) Uani 1 1 d . . . . .
Si2 Si -0.33414(7) 0.19507(10) 0.55337(7) 0.0322(4) Uani 1 1 d . . . . .
C1 C -0.0559(2) 0.1064(3) 0.6045(2) 0.0238(10) Uani 1 1 d . . . . .
C2 C -0.0885(2) 0.1351(3) 0.5367(2) 0.0228(10) Uani 1 1 d . . . . .
C3 C -0.0420(2) 0.1484(3) 0.4691(2) 0.0234(10) Uani 1 1 d . . . . .
C4 C -0.0713(3) 0.1821(3) 0.3993(2) 0.0262(10) Uani 1 1 d . . . . .
H4 H -0.1230 0.1985 0.3970 0.031 Uiso 1 1 calc R U . . .
C5 C -0.0272(3) 0.1927(3) 0.3327(2) 0.0284(11) Uani 1 1 d . . . . .
H5 H -0.0487 0.2159 0.2857 0.034 Uiso 1 1 calc R U . . .
C6 C 0.0475(3) 0.1694(3) 0.3356(2) 0.0295(11) Uani 1 1 d . . . . .
H6 H 0.0775 0.1764 0.2900 0.035 Uiso 1 1 calc R U . . .
C7 C 0.0807(3) 0.1353(3) 0.4051(3) 0.0283(11) Uani 1 1 d . . . . .
C8 C 0.1572(3) 0.1104(3) 0.4065(3) 0.0320(11) Uani 1 1 d . . . . .
H8 H 0.1876 0.1192 0.3614 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1873(3) 0.0737(3) 0.4729(3) 0.0315(11) Uani 1 1 d . . . . .
H9 H 0.2388 0.0559 0.4728 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1451(2) 0.0610(3) 0.5414(2) 0.0259(10) Uani 1 1 d . . . . .
C11 C 0.0705(2) 0.0921(3) 0.5446(2) 0.0229(10) Uani 1 1 d . . . . .
C12 C 0.0363(2) 0.1255(3) 0.4738(2) 0.0228(10) Uani 1 1 d . . . . .
C13 C 0.0236(2) 0.0897(3) 0.6150(2) 0.0208(9) Uani 1 1 d . . . . .
C14 C 0.0382(2) 0.0834(3) 0.6956(2) 0.0197(9) Uani 1 1 d . . . . .
C15 C 0.0693(2) 0.0962(3) 0.8400(2) 0.0215(10) Uani 1 1 d . . . . .
C16 C 0.0991(2) 0.1210(3) 0.9093(2) 0.0242(10) Uani 1 1 d . . . . .
C17 C 0.0505(2) 0.1331(3) 0.9757(2) 0.0245(10) Uani 1 1 d . . . . .
C18 C 0.0775(3) 0.1686(3) 1.0455(2) 0.0262(10) Uani 1 1 d . . . . .
H18 H 0.1288 0.1866 1.0492 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0313(3) 0.1786(3) 1.1103(2) 0.0294(11) Uani 1 1 d . . . . .
H19 H 0.0508 0.2038 1.1576 0.035 Uiso 1 1 calc R U . . .
C20 C -0.0431(3) 0.1520(3) 1.1060(2) 0.0293(11) Uani 1 1 d . . . . .
H20 H -0.0742 0.1578 1.1510 0.035 Uiso 1 1 calc R U . . .
C21 C -0.0737(2) 0.1164(3) 1.0360(3) 0.0265(10) Uani 1 1 d . . . . .
C22 C -0.0276(2) 0.1087(3) 0.9684(2) 0.0229(10) Uani 1 1 d . . . . .
C23 C -0.1493(3) 0.0870(3) 1.0322(3) 0.0309(11) Uani 1 1 d . . . . .
H23 H -0.1813 0.0938 1.0762 0.037 Uiso 1 1 calc R U . . .
C24 C -0.1761(2) 0.0485(3) 0.9644(2) 0.0286(11) Uani 1 1 d . . . . .
H24 H -0.2264 0.0265 0.9634 0.034 Uiso 1 1 calc R U . . .
C25 C -0.1325(2) 0.0402(3) 0.8965(2) 0.0248(10) Uani 1 1 d . . . . .
C26 C -0.0592(2) 0.0759(3) 0.8959(2) 0.0206(9) Uani 1 1 d . . . . .
C27 C -0.0110(2) 0.0800(3) 0.8269(2) 0.0219(9) Uani 1 1 d . . . . .
C28 C -0.0253(2) 0.0811(3) 0.7459(2) 0.0200(9) Uani 1 1 d . . . . .
C29 C 0.1842(2) 0.0097(3) 0.6061(2) 0.0295(11) Uani 1 1 d . . . . .
H29A H 0.2149 0.0519 0.6372 0.044 Uiso 1 1 calc R U . . .
H29B H 0.2167 -0.0372 0.5833 0.044 Uiso 1 1 calc R U . . .
H29C H 0.1466 -0.0190 0.6399 0.044 Uiso 1 1 calc R U . . .
C30 C -0.1660(2) -0.0153(3) 0.8301(2) 0.0288(11) Uani 1 1 d . . . . .
H30A H -0.1957 -0.0654 0.8518 0.043 Uiso 1 1 calc R U . . .
H30B H -0.1254 -0.0399 0.7976 0.043 Uiso 1 1 calc R U . . .
H30C H -0.1986 0.0236 0.7979 0.043 Uiso 1 1 calc R U . . .
C31 C -0.1671(3) 0.1565(3) 0.5361(2) 0.0247(10) Uani 1 1 d . . . . .
C32 C -0.2335(3) 0.1737(3) 0.5384(2) 0.0279(11) Uani 1 1 d . . . . .
C33 C -0.3786(3) 0.2217(4) 0.4553(3) 0.0439(14) Uani 1 1 d . . . . .
H33 H -0.4335 0.2326 0.4643 0.053 Uiso 1 1 calc R U . . .
C34 C -0.3457(3) 0.3086(5) 0.4183(3) 0.0579(17) Uani 1 1 d . . . . .
H34A H -0.2922 0.2992 0.4070 0.087 Uiso 1 1 calc R U . . .
H34B H -0.3514 0.3595 0.4549 0.087 Uiso 1 1 calc R U . . .
H34C H -0.3727 0.3222 0.3694 0.087 Uiso 1 1 calc R U . . .
C35 C -0.3718(3) 0.1433(4) 0.3979(3) 0.0503(15) Uani 1 1 d . . . . .
H35A H -0.3993 0.1580 0.3496 0.075 Uiso 1 1 calc R U . . .
H35B H -0.3930 0.0883 0.4214 0.075 Uiso 1 1 calc R U . . .
H35C H -0.3186 0.1331 0.3857 0.075 Uiso 1 1 calc R U . . .
C36 C -0.3741(3) 0.0854(4) 0.5932(3) 0.0420(13) Uani 1 1 d . . . . .
H36 H -0.3578 0.0368 0.5560 0.050 Uiso 1 1 calc R U . A 1
C37 C -0.3397(3) 0.0600(4) 0.6729(3) 0.0540(15) Uani 1 1 d . . . B 1
H37A H -0.3593 0.1010 0.7134 0.081 Uiso 1 1 calc R U . B 1
H37B H -0.2848 0.0658 0.6704 0.081 Uiso 1 1 calc R U . B 1
H37C H -0.3531 -0.0028 0.6859 0.081 Uiso 1 1 calc R U . B 1
C38 C -0.4596(3) 0.0800(5) 0.5956(4) 0.0587(17) Uani 1 1 d . . . C 1
H38A H -0.4749 0.0192 0.6128 0.088 Uiso 1 1 calc R U . C 1
H38B H -0.4801 0.0920 0.5432 0.088 Uiso 1 1 calc R U . C 1
H38C H -0.4789 0.1255 0.6325 0.088 Uiso 1 1 calc R U . C 1
C39 C -0.3406(3) 0.2961(4) 0.6204(3) 0.0398(12) Uani 1 1 d . . . D 1
H39 H -0.3261 0.3502 0.5882 0.048 Uiso 1 1 calc R U . D 1
C40 C -0.2858(3) 0.2944(4) 0.6915(3) 0.0456(14) Uani 1 1 d . . . D 1
H40A H -0.2875 0.3532 0.7186 0.068 Uiso 1 1 calc R U . D 1
H40B H -0.2345 0.2829 0.6731 0.068 Uiso 1 1 calc R U . D 1
H40C H -0.3008 0.2461 0.7278 0.068 Uiso 1 1 calc R U . D 1
C41 C -0.4214(3) 0.3135(4) 0.6482(4) 0.0546(16) Uani 1 1 d . . . D 1
H41A H -0.4375 0.2636 0.6822 0.082 Uiso 1 1 calc R U . D 1
H41B H -0.4551 0.3173 0.6026 0.082 Uiso 1 1 calc R U . D 1
H41C H -0.4232 0.3708 0.6774 0.082 Uiso 1 1 calc R U . D 1
C42 C 0.1781(3) 0.1401(3) 0.9121(2) 0.0274(11) Uani 1 1 d . . . E 1
C43 C 0.2455(3) 0.1553(3) 0.9084(2) 0.0306(11) Uani 1 1 d . . . E 1
C44 C 0.3505(3) 0.2864(4) 0.8347(3) 0.0359(12) Uani 1 1 d . . . F 1
H44 H 0.3318 0.3365 0.8690 0.043 Uiso 1 1 calc R U . F 1
C45 C 0.2999(3) 0.2870(4) 0.7604(3) 0.0439(14) Uani 1 1 d . . . F 1
H45A H 0.3008 0.3476 0.7366 0.066 Uiso 1 1 calc R U . F 1
H45B H 0.2481 0.2714 0.7749 0.066 Uiso 1 1 calc R U . F 1
H45C H 0.3188 0.2422 0.7227 0.066 Uiso 1 1 calc R U . F 1
C46 C 0.4313(3) 0.3118(5) 0.8119(4) 0.0587(17) Uani 1 1 d . . . F 1
H46A H 0.4529 0.2635 0.7794 0.088 Uiso 1 1 calc R U . F 1
H46B H 0.4619 0.3192 0.8596 0.088 Uiso 1 1 calc R U . F 1
H46C H 0.4309 0.3689 0.7824 0.088 Uiso 1 1 calc R U . F 1
C47 C 0.3880(3) 0.0758(4) 0.8472(3) 0.0387(12) Uani 1 1 d . . . G 1
H47 H 0.3718 0.0227 0.8796 0.046 Uiso 1 1 calc R U . G 1
C48 C 0.3582(3) 0.0582(4) 0.7645(3) 0.0529(15) Uani 1 1 d . . . G 1
H48A H 0.3771 0.1052 0.7289 0.079 Uiso 1 1 calc R U . G 1
H48B H 0.3030 0.0597 0.7648 0.079 Uiso 1 1 calc R U . G 1
H48C H 0.3753 -0.0016 0.7466 0.079 Uiso 1 1 calc R U . G 1
C49 C 0.4758(3) 0.0747(4) 0.8481(4) 0.0574(16) Uani 1 1 d . . . G 1
C50 C 0.3899(3) 0.1984(4) 0.9945(3) 0.0382(13) Uani 1 1 d . . . H 1
C51 C 0.3590(3) 0.2837(4) 1.0350(3) 0.0527(16) Uani 1 1 d . . . H 1
H51A H 0.3045 0.2775 1.0420 0.079 Uiso 1 1 calc R U . H 1
H51B H 0.3694 0.3372 1.0025 0.079 Uiso 1 1 calc R U . H 1
H51C H 0.3833 0.2910 1.0863 0.079 Uiso 1 1 calc R U . H 1
C52 C 0.3795(3) 0.1162(4) 1.0476(3) 0.0545(16) Uani 1 1 d . . . H 1
H52A H 0.4073 0.1256 1.0967 0.082 Uiso 1 1 calc R U . H 1
H52B H 0.3986 0.0618 1.0212 0.082 Uiso 1 1 calc R U . H 1
H52C H 0.3258 0.1083 1.0590 0.082 Uiso 1 1 calc R U . H 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C28 1.742(4) . ?
S1 C1 1.760(4) . ?
S2 C15 1.750(4) . ?
S2 C14 1.754(4) . ?
Si1 C43 1.825(5) . ?
Si1 C44 1.876(5) . ?
Si1 C47 1.887(5) . ?
Si1 C50 1.895(4) . ?
Si2 C32 1.833(5) . ?
Si2 C39 1.878(5) . ?
Si2 C33 1.887(5) . ?
Si2 C36 1.890(6) . ?
C1 C2 1.357(6) . ?
C1 C13 1.442(6) . ?
C2 C31 1.429(6) . ?
C2 C3 1.434(6) . ?
C3 C4 1.387(6) . ?
C3 C12 1.433(6) . ?
C4 C5 1.390(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(6) . ?
C7 C12 1.422(6) . ?
C8 C9 1.362(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(6) . ?
C10 C29 1.503(6) . ?
C11 C12 1.435(6) . ?
C11 C13 1.464(6) . ?
C13 C14 1.400(6) . ?
C14 C28 1.420(6) . ?
C15 C16 1.342(6) . ?
C15 C27 1.462(6) . ?
C16 C42 1.432(6) . ?
C16 C17 1.437(6) . ?
C17 C18 1.384(6) . ?
C17 C22 1.437(6) . ?
C18 C19 1.386(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.410(6) . ?
C20 H20 0.9500 . ?
C21 C23 1.411(6) . ?
C21 C22 1.422(6) . ?
C22 C26 1.438(6) . ?
C23 C24 1.370(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(6) . ?
C25 C30 1.515(6) . ?
C26 C27 1.459(6) . ?
C27 C28 1.403(6) . ?
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 C32 1.208(6) . ?
C33 C35 1.517(8) . ?
C33 C34 1.540(8) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.521(7) . ?
C36 C37 1.532(7) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.535(7) . ?
C39 C40 1.551(7) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.219(6) . ?
C44 C46 1.535(7) . ?
C44 C45 1.549(6) . ?
C44 H44 1.0000 . ?
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 C48 1.526(7) . ?
C47 C49 1.558(7) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 C52 1.521(8) . ?
C50 C51 1.534(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
C28 S1 C1 90.86(19) . . ?
C15 S2 C14 92.3(2) . . ?
C43 Si1 C44 106.5(2) . . ?
C43 Si1 C47 106.8(2) . . ?
C44 Si1 C47 115.1(2) . . ?
C43 Si1 C50 108.4(2) . . ?
C44 Si1 C50 110.2(2) . . ?
C47 Si1 C50 109.6(2) . . ?
C32 Si2 C39 106.4(2) . . ?
C32 Si2 C33 108.5(2) . . ?
C39 Si2 C33 110.4(2) . . ?
C32 Si2 C36 105.7(2) . . ?
C39 Si2 C36 115.7(2) . . ?
C33 Si2 C36 109.9(2) . . ?
C2 C1 C13 124.9(4) . . ?
C2 C1 S1 121.3(3) . . ?
C13 C1 S1 113.5(3) . . ?
C1 C2 C31 119.2(4) . . ?
C1 C2 C3 118.7(4) . . ?
C31 C2 C3 121.9(4) . . ?
C4 C3 C12 119.5(4) . . ?
C4 C3 C2 121.5(4) . . ?
C12 C3 C2 119.0(4) . . ?
C3 C4 C5 122.0(4) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 C12 119.9(4) . . ?
C6 C7 C12 119.7(4) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 122.4(4) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 C29 115.5(4) . . ?
C11 C10 C29 124.7(4) . . ?
C10 C11 C12 118.4(4) . . ?
C10 C11 C13 124.4(4) . . ?
C12 C11 C13 117.1(4) . . ?
C7 C12 C3 118.1(4) . . ?
C7 C12 C11 119.5(4) . . ?
C3 C12 C11 122.4(4) . . ?
C14 C13 C1 108.0(4) . . ?
C14 C13 C11 134.5(4) . . ?
C1 C13 C11 117.1(4) . . ?
C13 C14 C28 116.7(4) . . ?
C13 C14 S2 133.4(3) . . ?
C28 C14 S2 109.2(3) . . ?
C16 C15 C27 124.0(4) . . ?
C16 C15 S2 123.6(3) . . ?
C27 C15 S2 111.9(3) . . ?
C15 C16 C42 117.7(4) . . ?
C15 C16 C17 119.4(4) . . ?
C42 C16 C17 122.8(4) . . ?
C18 C17 C22 120.0(4) . . ?
C18 C17 C16 121.1(4) . . ?
C22 C17 C16 118.9(4) . . ?
C17 C18 C19 121.4(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C23 121.1(4) . . ?
C20 C21 C22 119.6(4) . . ?
C23 C21 C22 119.3(4) . . ?
C21 C22 C17 118.0(4) . . ?
C21 C22 C26 120.0(4) . . ?
C17 C22 C26 122.1(4) . . ?
C24 C23 C21 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C21 C23 H23 120.2 . . ?
C23 C24 C25 122.8(4) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 119.3(4) . . ?
C24 C25 C30 116.6(4) . . ?
C26 C25 C30 123.9(4) . . ?
C25 C26 C22 118.5(4) . . ?
C25 C26 C27 124.6(4) . . ?
C22 C26 C27 116.8(4) . . ?
C28 C27 C26 133.6(4) . . ?
C28 C27 C15 108.7(4) . . ?
C26 C27 C15 117.3(3) . . ?
C27 C28 C14 116.9(4) . . ?
C27 C28 S1 132.0(3) . . ?
C14 C28 S1 110.2(3) . . ?
C10 C29 H29A 109.5 . . ?
C10 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C10 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C2 177.6(4) . . ?
C31 C32 Si2 173.5(4) . . ?
C35 C33 C34 109.6(5) . . ?
C35 C33 Si2 112.3(4) . . ?
C34 C33 Si2 112.2(4) . . ?
C35 C33 H33 107.5 . . ?
C34 C33 H33 107.5 . . ?
Si2 C33 H33 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C36 C37 110.9(5) . . ?
C38 C36 Si2 115.5(4) . . ?
C37 C36 Si2 112.2(4) . . ?
C38 C36 H36 105.8 . . ?
C37 C36 H36 105.8 . . ?
Si2 C36 H36 105.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C40 110.2(4) . . ?
C41 C39 Si2 112.3(4) . . ?
C40 C39 Si2 115.0(4) . . ?
C41 C39 H39 106.2 . . ?
C40 C39 H39 106.2 . . ?
Si2 C39 H39 106.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C16 175.1(4) . . ?
C42 C43 Si1 175.5(4) . . ?
C46 C44 C45 109.4(4) . . ?
C46 C44 Si1 112.9(4) . . ?
C45 C44 Si1 114.8(4) . . ?
C46 C44 H44 106.4 . . ?
C45 C44 H44 106.4 . . ?
Si1 C44 H44 106.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C49 110.5(5) . . ?
C48 C47 Si1 113.2(4) . . ?
C49 C47 Si1 114.1(4) . . ?
C48 C47 H47 106.1 . . ?
C49 C47 H47 106.1 . . ?
Si1 C47 H47 106.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C52 C50 C51 109.8(4) . . ?
C52 C50 Si1 111.5(4) . . ?
C51 C50 Si1 112.0(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
C28 S1 C1 C2 -169.3(4) . . . . ?
C28 S1 C1 C13 4.3(3) . . . . ?
C13 C1 C2 C31 -174.7(4) . . . . ?
S1 C1 C2 C31 -1.8(6) . . . . ?
C13 C1 C2 C3 1.6(7) . . . . ?
S1 C1 C2 C3 174.4(3) . . . . ?
C1 C2 C3 C4 -176.6(4) . . . . ?
C31 C2 C3 C4 -0.5(7) . . . . ?
C1 C2 C3 C12 3.8(6) . . . . ?
C31 C2 C3 C12 180.0(4) . . . . ?
C12 C3 C4 C5 1.5(7) . . . . ?
C2 C3 C4 C5 -178.1(4) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C5 C6 C7 C8 179.0(4) . . . . ?
C5 C6 C7 C12 -0.5(7) . . . . ?
C6 C7 C8 C9 -176.9(4) . . . . ?
C12 C7 C8 C9 2.6(7) . . . . ?
C7 C8 C9 C10 -1.3(7) . . . . ?
C8 C9 C10 C11 -4.2(7) . . . . ?
C8 C9 C10 C29 173.1(4) . . . . ?
C9 C10 C11 C12 8.0(6) . . . . ?
C29 C10 C11 C12 -169.0(4) . . . . ?
C9 C10 C11 C13 -174.5(4) . . . . ?
C29 C10 C11 C13 8.5(7) . . . . ?
C8 C7 C12 C3 -177.7(4) . . . . ?
C6 C7 C12 C3 1.9(6) . . . . ?
C8 C7 C12 C11 1.4(6) . . . . ?
C6 C7 C12 C11 -179.1(4) . . . . ?
C4 C3 C12 C7 -2.3(6) . . . . ?
C2 C3 C12 C7 177.3(4) . . . . ?
C4 C3 C12 C11 178.7(4) . . . . ?
C2 C3 C12 C11 -1.8(6) . . . . ?
C10 C11 C12 C7 -6.7(6) . . . . ?
C13 C11 C12 C7 175.6(4) . . . . ?
C10 C11 C12 C3 172.3(4) . . . . ?
C13 C11 C12 C3 -5.4(6) . . . . ?
C2 C1 C13 C14 165.4(4) . . . . ?
S1 C1 C13 C14 -7.9(5) . . . . ?
C2 C1 C13 C11 -8.7(6) . . . . ?
S1 C1 C13 C11 177.9(3) . . . . ?
C10 C11 C13 C14 20.4(8) . . . . ?
C12 C11 C13 C14 -162.0(5) . . . . ?
C10 C11 C13 C1 -167.4(4) . . . . ?
C12 C11 C13 C1 10.1(6) . . . . ?
C1 C13 C14 C28 8.7(5) . . . . ?
C11 C13 C14 C28 -178.6(4) . . . . ?
C1 C13 C14 S2 -160.7(4) . . . . ?
C11 C13 C14 S2 11.9(8) . . . . ?
C15 S2 C14 C13 169.1(4) . . . . ?
C15 S2 C14 C28 -1.0(3) . . . . ?
C14 S2 C15 C16 -166.6(4) . . . . ?
C14 S2 C15 C27 6.0(3) . . . . ?
C27 C15 C16 C42 -176.1(4) . . . . ?
S2 C15 C16 C42 -4.3(6) . . . . ?
C27 C15 C16 C17 -0.2(7) . . . . ?
S2 C15 C16 C17 171.6(3) . . . . ?
C15 C16 C17 C18 -172.4(4) . . . . ?
C42 C16 C17 C18 3.3(7) . . . . ?
C15 C16 C17 C22 6.8(6) . . . . ?
C42 C16 C17 C22 -177.6(4) . . . . ?
C22 C17 C18 C19 2.2(7) . . . . ?
C16 C17 C18 C19 -178.6(4) . . . . ?
C17 C18 C19 C20 0.6(7) . . . . ?
C18 C19 C20 C21 -1.4(7) . . . . ?
C19 C20 C21 C23 178.3(4) . . . . ?
C19 C20 C21 C22 -0.8(7) . . . . ?
C20 C21 C22 C17 3.5(6) . . . . ?
C23 C21 C22 C17 -175.6(4) . . . . ?
C20 C21 C22 C26 -177.4(4) . . . . ?
C23 C21 C22 C26 3.4(6) . . . . ?
C18 C17 C22 C21 -4.3(6) . . . . ?
C16 C17 C22 C21 176.6(4) . . . . ?
C18 C17 C22 C26 176.7(4) . . . . ?
C16 C17 C22 C26 -2.4(6) . . . . ?
C20 C21 C23 C24 -176.8(4) . . . . ?
C22 C21 C23 C24 2.4(7) . . . . ?
C21 C23 C24 C25 -2.8(7) . . . . ?
C23 C24 C25 C26 -2.7(7) . . . . ?
C23 C24 C25 C30 171.8(4) . . . . ?
C24 C25 C26 C22 8.4(6) . . . . ?
C30 C25 C26 C22 -165.7(4) . . . . ?
C24 C25 C26 C27 -173.5(4) . . . . ?
C30 C25 C26 C27 12.4(7) . . . . ?
C21 C22 C26 C25 -8.8(6) . . . . ?
C17 C22 C26 C25 170.2(4) . . . . ?
C21 C22 C26 C27 172.9(4) . . . . ?
C17 C22 C26 C27 -8.1(6) . . . . ?
C25 C26 C27 C28 24.0(7) . . . . ?
C22 C26 C27 C28 -157.9(5) . . . . ?
C25 C26 C27 C15 -164.1(4) . . . . ?
C22 C26 C27 C15 14.0(6) . . . . ?
C16 C15 C27 C28 163.3(4) . . . . ?
S2 C15 C27 C28 -9.3(4) . . . . ?
C16 C15 C27 C26 -10.5(6) . . . . ?
S2 C15 C27 C26 176.9(3) . . . . ?
C26 C27 C28 C14 -178.6(4) . . . . ?
C15 C27 C28 C14 9.0(5) . . . . ?
C26 C27 C28 S1 13.0(8) . . . . ?
C15 C27 C28 S1 -159.4(4) . . . . ?
C13 C14 C28 C27 -176.6(4) . . . . ?
S2 C14 C28 C27 -4.7(5) . . . . ?
C13 C14 C28 S1 -5.8(5) . . . . ?
S2 C14 C28 S1 166.1(2) . . . . ?
C1 S1 C28 C27 169.6(4) . . . . ?
C1 S1 C28 C14 0.6(3) . . . . ?
C32 Si2 C33 C35 61.4(4) . . . . ?
C39 Si2 C33 C35 177.6(4) . . . . ?
C36 Si2 C33 C35 -53.8(4) . . . . ?
C32 Si2 C33 C34 -62.5(4) . . . . ?
C39 Si2 C33 C34 53.7(4) . . . . ?
C36 Si2 C33 C34 -177.6(4) . . . . ?
C32 Si2 C36 C38 -168.6(4) . . . . ?
C39 Si2 C36 C38 74.0(5) . . . . ?
C33 Si2 C36 C38 -51.8(5) . . . . ?
C32 Si2 C36 C37 62.9(4) . . . . ?
C39 Si2 C36 C37 -54.5(4) . . . . ?
C33 Si2 C36 C37 179.8(4) . . . . ?
C32 Si2 C39 C41 -171.5(4) . . . . ?
C33 Si2 C39 C41 71.1(5) . . . . ?
C36 Si2 C39 C41 -54.4(5) . . . . ?
C32 Si2 C39 C40 -44.4(4) . . . . ?
C33 Si2 C39 C40 -161.8(4) . . . . ?
C36 Si2 C39 C40 72.7(4) . . . . ?
C43 Si1 C44 C46 -175.2(4) . . . . ?
C47 Si1 C44 C46 -57.0(5) . . . . ?
C50 Si1 C44 C46 67.5(5) . . . . ?
C43 Si1 C44 C45 -48.8(4) . . . . ?
C47 Si1 C44 C45 69.4(4) . . . . ?
C50 Si1 C44 C45 -166.1(3) . . . . ?
C43 Si1 C47 C48 65.7(4) . . . . ?
C44 Si1 C47 C48 -52.2(5) . . . . ?
C50 Si1 C47 C48 -177.1(4) . . . . ?
C43 Si1 C47 C49 -166.8(4) . . . . ?
C44 Si1 C47 C49 75.3(4) . . . . ?
C50 Si1 C47 C49 -49.6(4) . . . . ?
C43 Si1 C50 C52 58.0(4) . . . . ?
C44 Si1 C50 C52 174.1(4) . . . . ?
C47 Si1 C50 C52 -58.3(4) . . . . ?
C43 Si1 C50 C51 -65.5(4) . . . . ?
C44 Si1 C50 C51 50.7(4) . . . . ?
C47 Si1 C50 C51 178.3(4) . . . . ?

_refine_diff_density_max         1.194
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.150

_shelxl_version_number           2014/6



_exptl_crystal_recrystallization_method 'vapor diffution '
_chemical_properties_physical    
'Air-sensitive, Oxygen-sensitive, Photo-sensitive'
