# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_si

_audit_update_record             
;
2013-05-19 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H50 S Si2'
_chemical_formula_sum            'C40 H50 S Si2'
_chemical_formula_weight         619.04

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   18.8584(12)
_cell_length_b                   12.3701(8)
_cell_length_c                   15.9959(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.724(4)
_cell_angle_gamma                90.00
_cell_volume                     3609.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    2669
_cell_measurement_theta_min      4.32
_cell_measurement_theta_max      67.7

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5650
_exptl_absorpt_correction_T_max  0.9383
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11612
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.32
_diffrn_reflns_theta_max         65.08
_reflns_number_total             3024
_reflns_number_gt                2409
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1007P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3024
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.0000 0.72892(6) 0.7500 0.0366(3) Uani 1 2 d S . .
Si1 Si 0.16747(4) 0.57361(5) 1.09910(4) 0.0290(2) Uani 1 1 d . . .
C1 C 0.02938(15) 0.82962(18) 0.82792(16) 0.0321(5) Uani 1 1 d . . .
C2 C 0.01598(14) 0.93845(18) 0.79340(16) 0.0303(5) Uani 1 1 d . . .
C3 C 0.04305(13) 1.01176(19) 0.86596(15) 0.0301(5) Uani 1 1 d . . .
C4 C 0.04429(15) 1.1235(2) 0.87286(16) 0.0346(6) Uani 1 1 d . . .
H4 H 0.0259 1.1675 0.8234 0.042 Uiso 1 1 calc R . .
C5 C 0.07293(17) 1.1698(2) 0.95357(17) 0.0408(6) Uani 1 1 d . . .
H5 H 0.0743 1.2463 0.9592 0.049 Uiso 1 1 calc R . .
C6 C 0.09937(16) 1.1062(2) 1.02569(16) 0.0402(6) Uani 1 1 d . . .
H6 H 0.1179 1.1396 1.0804 0.048 Uiso 1 1 calc R . .
C7 C 0.09930(15) 0.9938(2) 1.01963(16) 0.0360(6) Uani 1 1 d . . .
H7 H 0.1181 0.9502 1.0692 0.043 Uiso 1 1 calc R . .
C8 C 0.07121(14) 0.94776(19) 0.93969(16) 0.0320(5) Uani 1 1 d . . .
C9 C 0.06346(14) 0.83192(19) 0.91419(15) 0.0319(5) Uani 1 1 d . . .
C10 C 0.09090(15) 0.74519(19) 0.97085(15) 0.0327(6) Uani 1 1 d . . .
C11 C 0.11881(14) 0.67507(19) 1.02106(15) 0.0329(5) Uani 1 1 d . . .
C12 C 0.11067(15) 0.5559(2) 1.17950(16) 0.0349(6) Uani 1 1 d . . .
H12 H 0.1348 0.4999 1.2225 0.042 Uiso 1 1 calc R . .
C13 C 0.03335(17) 0.5154(2) 1.13368(19) 0.0457(7) Uani 1 1 d . . .
H13A H 0.0036 0.5101 1.1756 0.069 Uiso 1 1 calc R . .
H13B H 0.0369 0.4441 1.1084 0.069 Uiso 1 1 calc R . .
H13C H 0.0103 0.5663 1.0879 0.069 Uiso 1 1 calc R . .
C14 C 0.10576(17) 0.6611(2) 1.22853(18) 0.0442(7) Uani 1 1 d . . .
H14A H 0.0860 0.7187 1.1871 0.066 Uiso 1 1 calc R . .
H14B H 0.1548 0.6815 1.2628 0.066 Uiso 1 1 calc R . .
H14C H 0.0734 0.6503 1.2670 0.066 Uiso 1 1 calc R . .
C15 C 0.26280(15) 0.6272(2) 1.14912(17) 0.0388(6) Uani 1 1 d . . .
H15 H 0.2941 0.6036 1.1105 0.047 Uiso 1 1 calc R . .
C16 C 0.29711(18) 0.5779(3) 1.23818(19) 0.0534(8) Uani 1 1 d . . .
H16A H 0.3484 0.6010 1.2580 0.080 Uiso 1 1 calc R . .
H16B H 0.2950 0.4989 1.2340 0.080 Uiso 1 1 calc R . .
H16C H 0.2699 0.6023 1.2794 0.080 Uiso 1 1 calc R . .
C17 C 0.26735(19) 0.7509(3) 1.1531(2) 0.0521(8) Uani 1 1 d . . .
H17A H 0.2364 0.7782 1.1892 0.078 Uiso 1 1 calc R . .
H17B H 0.2503 0.7806 1.0946 0.078 Uiso 1 1 calc R . .
H17C H 0.3183 0.7730 1.1781 0.078 Uiso 1 1 calc R . .
C18 C 0.17076(16) 0.44435(19) 1.03752(17) 0.0365(6) Uani 1 1 d . . .
H18 H 0.1199 0.4143 1.0210 0.044 Uiso 1 1 calc R . .
C19 C 0.2198(2) 0.3592(2) 1.0932(2) 0.0560(8) Uani 1 1 d . . .
H19A H 0.2147 0.2904 1.0618 0.084 Uiso 1 1 calc R . .
H19B H 0.2051 0.3495 1.1473 0.084 Uiso 1 1 calc R . .
H19C H 0.2710 0.3830 1.1063 0.084 Uiso 1 1 calc R . .
C20 C 0.1941(2) 0.4632(3) 0.95373(19) 0.0508(7) Uani 1 1 d . . .
H20A H 0.2437 0.4936 0.9674 0.076 Uiso 1 1 calc R . .
H20B H 0.1600 0.5137 0.9168 0.076 Uiso 1 1 calc R . .
H20C H 0.1936 0.3943 0.9233 0.076 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.750(2) 2_556 ?
S1 C1 1.750(2) . ?
Si1 C11 1.842(2) . ?
Si1 C12 1.884(3) . ?
Si1 C18 1.887(2) . ?
Si1 C15 1.892(3) . ?
C1 C9 1.366(4) . ?
C1 C2 1.453(3) . ?
C2 C2 1.366(5) 2_556 ?
C2 C3 1.459(3) . ?
C3 C4 1.386(4) . ?
C3 C8 1.408(3) . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.487(3) . ?
C9 C10 1.415(3) . ?
C10 C11 1.208(4) . ?
C12 C14 1.535(4) . ?
C12 C13 1.540(4) . ?
C12 H12 1.0000 . ?
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 C17 1.533(4) . ?
C15 C16 1.534(4) . ?
C15 H15 1.0000 . ?
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 C19 1.530(4) . ?
C18 C20 1.531(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C1 89.21(16) 2_556 . ?
C11 Si1 C12 105.68(12) . . ?
C11 Si1 C18 107.48(11) . . ?
C12 Si1 C18 110.94(12) . . ?
C11 Si1 C15 107.69(12) . . ?
C12 Si1 C15 113.33(12) . . ?
C18 Si1 C15 111.34(12) . . ?
C9 C1 C2 110.9(2) . . ?
C9 C1 S1 135.79(19) . . ?
C2 C1 S1 113.33(18) . . ?
C2 C2 C1 112.06(14) 2_556 . ?
C2 C2 C3 141.57(13) 2_556 . ?
C1 C2 C3 106.4(2) . . ?
C4 C3 C8 119.9(2) . . ?
C4 C3 C2 132.7(2) . . ?
C8 C3 C2 107.3(2) . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C7 C8 C3 121.3(2) . . ?
C7 C8 C9 129.9(2) . . ?
C3 C8 C9 108.8(2) . . ?
C1 C9 C10 129.2(2) . . ?
C1 C9 C8 106.6(2) . . ?
C10 C9 C8 124.1(2) . . ?
C11 C10 C9 175.5(3) . . ?
C10 C11 Si1 175.9(2) . . ?
C14 C12 C13 110.2(2) . . ?
C14 C12 Si1 111.63(18) . . ?
C13 C12 Si1 110.29(17) . . ?
C14 C12 H12 108.2 . . ?
C13 C12 H12 108.2 . . ?
Si1 C12 H12 108.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 110.6(2) . . ?
C17 C15 Si1 113.9(2) . . ?
C16 C15 Si1 112.6(2) . . ?
C17 C15 H15 106.4 . . ?
C16 C15 H15 106.4 . . ?
Si1 C15 H15 106.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 110.4(3) . . ?
C19 C18 Si1 112.00(19) . . ?
C20 C18 Si1 112.51(18) . . ?
C19 C18 H18 107.2 . . ?
C20 C18 H18 107.2 . . ?
Si1 C18 H18 107.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        65.08
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.096

_database_code_depnum_ccdc_archive 'CCDC 1004903'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_si

_audit_update_record             
;
2012-12-19 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H50 S2 Si2'
_chemical_formula_sum            'C42 H50 S2 Si2'
_chemical_formula_weight         675.12

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.402(6)
_cell_length_b                   14.535(11)
_cell_length_c                   18.955(14)
_cell_angle_alpha                73.693(15)
_cell_angle_beta                 83.913(16)
_cell_angle_gamma                77.680(14)
_cell_volume                     1910(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2489
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.20

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26316
_diffrn_reflns_av_R_equivalents  0.2133
_diffrn_reflns_av_sigmaI/netI    0.2041
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         25.68
_reflns_number_total             7205
_reflns_number_gt                3431
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0849P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7205
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.2103
_refine_ls_wR_factor_gt          0.1581
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.37287(19) 0.49657(8) 0.60660(6) 0.0258(3) Uani 1 1 d . . .
S2 S 0.13691(19) 0.48740(8) 0.39752(6) 0.0247(3) Uani 1 1 d . . .
Si1 Si 0.0183(2) 0.76402(10) 0.77675(7) 0.0296(4) Uani 1 1 d . . .
Si2 Si 0.4669(2) 0.73465(10) 0.13812(7) 0.0308(4) Uani 1 1 d . . .
C1 C 0.4733(7) 0.4598(3) 0.5297(2) 0.0259(12) Uani 1 1 d . . .
C2 C 0.3933(7) 0.6164(3) 0.5620(2) 0.0232(11) Uani 1 1 d . . .
C3 C 0.3461(7) 0.7052(3) 0.5771(2) 0.0234(11) Uani 1 1 d . . .
C4 C 0.4081(7) 0.7776(3) 0.5124(2) 0.0247(12) Uani 1 1 d . . .
C5 C 0.3945(7) 0.8763(3) 0.5000(3) 0.0273(12) Uani 1 1 d . . .
H5 H 0.3392 0.9088 0.5362 0.033 Uiso 1 1 calc R . .
C6 C 0.4649(8) 0.9283(3) 0.4319(3) 0.0316(13) Uani 1 1 d . . .
H6 H 0.4583 0.9967 0.4224 0.038 Uiso 1 1 calc R . .
C7 C 0.5428(7) 0.8819(3) 0.3789(3) 0.0282(13) Uani 1 1 d . . .
H7 H 0.5872 0.9189 0.3331 0.034 Uiso 1 1 calc R . .
C8 C 0.5576(7) 0.7817(3) 0.3913(3) 0.0266(12) Uani 1 1 d . . .
H8 H 0.6131 0.7497 0.3548 0.032 Uiso 1 1 calc R . .
C9 C 0.4897(7) 0.7296(3) 0.4579(3) 0.0244(12) Uani 1 1 d . . .
C10 C 0.4814(7) 0.6270(3) 0.4884(2) 0.0235(11) Uani 1 1 d . . .
C11 C 0.2504(7) 0.7274(3) 0.6412(3) 0.0258(12) Uani 1 1 d . . .
C12 C 0.1646(8) 0.7475(3) 0.6946(3) 0.0308(13) Uani 1 1 d . . .
C13 C 0.0027(8) 0.8915(4) 0.7805(3) 0.0359(14) Uani 1 1 d . . .
H13 H -0.0612 0.9330 0.7352 0.043 Uiso 1 1 calc R . .
C14 C -0.1235(11) 0.9188(5) 0.8456(4) 0.073(2) Uani 1 1 d . . .
H14A H -0.0715 0.8785 0.8924 0.109 Uiso 1 1 calc R . .
H14B H -0.2480 0.9072 0.8430 0.109 Uiso 1 1 calc R . .
H14C H -0.1303 0.9879 0.8425 0.109 Uiso 1 1 calc R . .
C15 C 0.1863(10) 0.9262(4) 0.7761(3) 0.0527(18) Uani 1 1 d . . .
H15A H 0.1615 0.9970 0.7696 0.079 Uiso 1 1 calc R . .
H15B H 0.2639 0.9105 0.7343 0.079 Uiso 1 1 calc R . .
H15C H 0.2507 0.8933 0.8217 0.079 Uiso 1 1 calc R . .
C16 C 0.1279(9) 0.6659(4) 0.8564(3) 0.0404(15) Uani 1 1 d . . .
H16 H 0.1519 0.6048 0.8397 0.049 Uiso 1 1 calc R . .
C17 C 0.0015(10) 0.6456(5) 0.9242(3) 0.066(2) Uani 1 1 d . . .
H17A H 0.0689 0.5949 0.9636 0.099 Uiso 1 1 calc R . .
H17B H -0.1053 0.6231 0.9131 0.099 Uiso 1 1 calc R . .
H17C H -0.0413 0.7055 0.9402 0.099 Uiso 1 1 calc R . .
C18 C 0.3179(9) 0.6780(4) 0.8718(3) 0.0532(18) Uani 1 1 d . . .
H18A H 0.3049 0.7357 0.8903 0.080 Uiso 1 1 calc R . .
H18B H 0.3962 0.6860 0.8262 0.080 Uiso 1 1 calc R . .
H18C H 0.3751 0.6199 0.9087 0.080 Uiso 1 1 calc R . .
C19 C -0.2161(8) 0.7446(4) 0.7629(3) 0.0370(14) Uani 1 1 d . . .
H19 H -0.2929 0.7451 0.8095 0.044 Uiso 1 1 calc R . .
C20 C -0.3157(9) 0.8263(4) 0.7006(3) 0.0514(17) Uani 1 1 d . . .
H20A H -0.2321 0.8370 0.6567 0.077 Uiso 1 1 calc R . .
H20B H -0.3522 0.8867 0.7163 0.077 Uiso 1 1 calc R . .
H20C H -0.4262 0.8072 0.6892 0.077 Uiso 1 1 calc R . .
C21 C -0.2064(10) 0.6449(4) 0.7478(4) 0.0551(18) Uani 1 1 d . . .
H21A H -0.3313 0.6373 0.7410 0.083 Uiso 1 1 calc R . .
H21B H -0.1535 0.5926 0.7897 0.083 Uiso 1 1 calc R . .
H21C H -0.1282 0.6413 0.7032 0.083 Uiso 1 1 calc R . .
C22 C 0.0316(7) 0.4575(3) 0.4856(2) 0.0230(11) Uani 1 1 d . . .
C23 C 0.0972(7) 0.6097(3) 0.3986(2) 0.0212(11) Uani 1 1 d . . .
C24 C 0.1371(7) 0.6948(3) 0.3524(2) 0.0243(12) Uani 1 1 d . . .
C25 C 0.0632(7) 0.7724(3) 0.3907(2) 0.0226(11) Uani 1 1 d . . .
C26 C 0.0632(7) 0.8706(3) 0.3687(3) 0.0292(13) Uani 1 1 d . . .
H26 H 0.1162 0.8992 0.3219 0.035 Uiso 1 1 calc R . .
C27 C -0.0155(7) 0.9275(3) 0.4159(3) 0.0279(13) Uani 1 1 d . . .
H27 H -0.0175 0.9958 0.4010 0.034 Uiso 1 1 calc R . .
C28 C -0.0915(8) 0.8859(3) 0.4848(3) 0.0277(12) Uani 1 1 d . . .
H28 H -0.1422 0.9260 0.5168 0.033 Uiso 1 1 calc R . .
C29 C -0.0942(7) 0.7868(3) 0.5075(2) 0.0241(12) Uani 1 1 d . . .
H29 H -0.1469 0.7584 0.5544 0.029 Uiso 1 1 calc R . .
C30 C -0.0182(7) 0.7307(3) 0.4600(2) 0.0223(11) Uani 1 1 d . . .
C31 C 0.0042(7) 0.6264(3) 0.4663(2) 0.0238(12) Uani 1 1 d . . .
C32 C 0.2357(7) 0.7100(3) 0.2827(3) 0.0251(12) Uani 1 1 d . . .
C33 C 0.3220(8) 0.7236(3) 0.2242(3) 0.0306(13) Uani 1 1 d . . .
C34 C 0.3594(9) 0.8492(4) 0.0697(3) 0.0464(17) Uani 1 1 d . . .
H34 H 0.3583 0.9037 0.0923 0.056 Uiso 1 1 calc R . .
C35 C 0.1575(11) 0.8539(5) 0.0561(4) 0.082(3) Uani 1 1 d . . .
H35A H 0.1048 0.9196 0.0269 0.123 Uiso 1 1 calc R . .
H35B H 0.0872 0.8390 0.1034 0.123 Uiso 1 1 calc R . .
H35C H 0.1509 0.8061 0.0293 0.123 Uiso 1 1 calc R . .
C36 C 0.4724(11) 0.8730(5) -0.0036(3) 0.068(2) Uani 1 1 d . . .
H36A H 0.4721 0.8238 -0.0298 0.102 Uiso 1 1 calc R . .
H36B H 0.6000 0.8728 0.0060 0.102 Uiso 1 1 calc R . .
H36C H 0.4171 0.9376 -0.0337 0.102 Uiso 1 1 calc R . .
C37 C 0.4821(9) 0.6168(4) 0.1123(3) 0.0458(16) Uani 1 1 d . . .
H37 H 0.5310 0.5637 0.1560 0.055 Uiso 1 1 calc R . .
C38 C 0.3003(11) 0.5958(5) 0.0995(4) 0.076(2) Uani 1 1 d . . .
H38A H 0.2488 0.6431 0.0549 0.114 Uiso 1 1 calc R . .
H38B H 0.2140 0.6009 0.1418 0.114 Uiso 1 1 calc R . .
H38C H 0.3192 0.5296 0.0933 0.114 Uiso 1 1 calc R . .
C39 C 0.6257(10) 0.6068(4) 0.0492(3) 0.0526(17) Uani 1 1 d . . .
H39A H 0.6263 0.5459 0.0365 0.079 Uiso 1 1 calc R . .
H39B H 0.7486 0.6059 0.0645 0.079 Uiso 1 1 calc R . .
H39C H 0.5941 0.6623 0.0061 0.079 Uiso 1 1 calc R . .
C40 C 0.7048(9) 0.7465(4) 0.1574(3) 0.0461(16) Uani 1 1 d . . .
H40 H 0.7824 0.7515 0.1105 0.055 Uiso 1 1 calc R . .
C41 C 0.7980(9) 0.6561(4) 0.2143(3) 0.0518(17) Uani 1 1 d . . .
H41A H 0.9217 0.6641 0.2224 0.078 Uiso 1 1 calc R . .
H41B H 0.8088 0.5982 0.1962 0.078 Uiso 1 1 calc R . .
H41C H 0.7233 0.6481 0.2607 0.078 Uiso 1 1 calc R . .
C42 C 0.6988(11) 0.8405(5) 0.1814(3) 0.0584(19) Uani 1 1 d . . .
H42A H 0.6138 0.8408 0.2247 0.088 Uiso 1 1 calc R . .
H42B H 0.6557 0.8978 0.1411 0.088 Uiso 1 1 calc R . .
H42C H 0.8231 0.8424 0.1936 0.088 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.732(5) . ?
S1 C2 1.740(5) . ?
S2 C23 1.744(5) . ?
S2 C22 1.745(5) . ?
Si1 C12 1.842(6) . ?
Si1 C13 1.853(5) . ?
Si1 C19 1.873(6) . ?
Si1 C16 1.878(5) . ?
Si2 C33 1.843(6) . ?
Si2 C34 1.878(5) . ?
Si2 C37 1.887(6) . ?
Si2 C40 1.889(7) . ?
C1 C10 1.364(6) 2_666 ?
C1 C1 1.468(9) 2_666 ?
C2 C3 1.366(6) . ?
C2 C10 1.456(7) . ?
C3 C11 1.422(7) . ?
C3 C4 1.477(6) . ?
C4 C5 1.371(6) . ?
C4 C9 1.418(7) . ?
C5 C6 1.410(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.453(6) . ?
C10 C1 1.364(6) 2_666 ?
C11 C12 1.211(7) . ?
C13 C15 1.534(8) . ?
C13 C14 1.557(8) . ?
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 1.505(8) . ?
C16 C18 1.522(8) . ?
C16 H16 1.0000 . ?
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 C21 1.540(7) . ?
C19 C20 1.540(7) . ?
C19 H19 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 C31 1.361(6) 2_566 ?
C22 C22 1.456(9) 2_566 ?
C23 C24 1.371(6) . ?
C23 C31 1.447(6) . ?
C24 C32 1.424(7) . ?
C24 C25 1.487(6) . ?
C25 C26 1.370(6) . ?
C25 C30 1.412(6) . ?
C26 C27 1.387(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.461(6) . ?
C31 C22 1.361(6) 2_566 ?
C32 C33 1.206(7) . ?
C34 C35 1.527(9) . ?
C34 C36 1.535(8) . ?
C34 H34 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 . ?
C37 C38 1.500(9) . ?
C37 C39 1.531(8) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.530(7) . ?
C40 C42 1.546(8) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C2 90.0(2) . . ?
C23 S2 C22 90.0(2) . . ?
C12 Si1 C13 107.6(2) . . ?
C12 Si1 C19 106.5(2) . . ?
C13 Si1 C19 109.8(3) . . ?
C12 Si1 C16 105.8(3) . . ?
C13 Si1 C16 116.0(3) . . ?
C19 Si1 C16 110.6(3) . . ?
C33 Si2 C34 107.7(3) . . ?
C33 Si2 C37 105.8(2) . . ?
C34 Si2 C37 116.0(3) . . ?
C33 Si2 C40 108.3(3) . . ?
C34 Si2 C40 109.0(3) . . ?
C37 Si2 C40 109.7(3) . . ?
C10 C1 C1 111.9(5) 2_666 2_666 ?
C10 C1 S1 135.2(4) 2_666 . ?
C1 C1 S1 112.9(5) 2_666 . ?
C3 C2 C10 110.0(4) . . ?
C3 C2 S1 136.9(4) . . ?
C10 C2 S1 113.1(3) . . ?
C2 C3 C11 127.9(4) . . ?
C2 C3 C4 107.1(4) . . ?
C11 C3 C4 125.0(4) . . ?
C5 C4 C9 120.7(4) . . ?
C5 C4 C3 130.2(5) . . ?
C9 C4 C3 109.0(4) . . ?
C4 C5 C6 118.1(4) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 121.2(5) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 118.5(5) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C4 120.5(4) . . ?
C8 C9 C10 132.9(5) . . ?
C4 C9 C10 106.5(4) . . ?
C1 C10 C9 140.7(5) 2_666 . ?
C1 C10 C2 112.0(4) 2_666 . ?
C9 C10 C2 107.2(4) . . ?
C12 C11 C3 178.2(5) . . ?
C11 C12 Si1 172.1(5) . . ?
C15 C13 C14 109.7(5) . . ?
C15 C13 Si1 116.7(4) . . ?
C14 C13 Si1 114.2(4) . . ?
C15 C13 H13 105.0 . . ?
C14 C13 H13 105.0 . . ?
Si1 C13 H13 105.0 . . ?
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 113.5(5) . . ?
C17 C16 Si1 114.2(4) . . ?
C18 C16 Si1 113.5(4) . . ?
C17 C16 H16 104.7 . . ?
C18 C16 H16 104.7 . . ?
Si1 C16 H16 104.7 . . ?
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 . . ?
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 . . ?
C21 C19 C20 109.5(5) . . ?
C21 C19 Si1 111.8(4) . . ?
C20 C19 Si1 112.5(4) . . ?
C21 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
Si1 C19 H19 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 . . ?
C31 C22 C22 112.7(6) 2_566 2_566 ?
C31 C22 S2 135.1(4) 2_566 . ?
C22 C22 S2 112.2(4) 2_566 . ?
C24 C23 C31 110.8(4) . . ?
C24 C23 S2 136.2(4) . . ?
C31 C23 S2 113.0(3) . . ?
C23 C24 C32 129.1(4) . . ?
C23 C24 C25 106.3(4) . . ?
C32 C24 C25 124.5(4) . . ?
C26 C25 C30 120.1(4) . . ?
C26 C25 C24 130.5(4) . . ?
C30 C25 C24 109.3(4) . . ?
C25 C26 C27 118.9(5) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 120.8(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 118.1(5) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
C29 C30 C25 121.1(4) . . ?
C29 C30 C31 132.4(4) . . ?
C25 C30 C31 106.5(4) . . ?
C22 C31 C23 112.1(4) 2_566 . ?
C22 C31 C30 140.8(5) 2_566 . ?
C23 C31 C30 107.1(4) . . ?
C33 C32 C24 178.6(6) . . ?
C32 C33 Si2 175.2(4) . . ?
C35 C34 C36 110.5(5) . . ?
C35 C34 Si2 114.2(4) . . ?
C36 C34 Si2 114.1(4) . . ?
C35 C34 H34 105.7 . . ?
C36 C34 H34 105.7 . . ?
Si2 C34 H34 105.7 . . ?
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 . . ?
C38 C37 C39 112.2(6) . . ?
C38 C37 Si2 115.1(5) . . ?
C39 C37 Si2 112.1(4) . . ?
C38 C37 H37 105.5 . . ?
C39 C37 H37 105.5 . . ?
Si2 C37 H37 105.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 111.0(5) . . ?
C41 C40 Si2 111.5(4) . . ?
C42 C40 Si2 111.7(4) . . ?
C41 C40 H40 107.5 . . ?
C42 C40 H40 107.5 . . ?
Si2 C40 H40 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
C2 S1 C1 C10 179.7(6) . . . 2_666 ?
C2 S1 C1 C1 1.4(5) . . . 2_666 ?
C1 S1 C2 C3 177.7(6) . . . . ?
C1 S1 C2 C10 -1.3(4) . . . . ?
C10 C2 C3 C11 176.9(5) . . . . ?
S1 C2 C3 C11 -2.1(9) . . . . ?
C10 C2 C3 C4 -1.3(5) . . . . ?
S1 C2 C3 C4 179.7(4) . . . . ?
C2 C3 C4 C5 -179.8(5) . . . . ?
C11 C3 C4 C5 2.0(8) . . . . ?
C2 C3 C4 C9 1.2(6) . . . . ?
C11 C3 C4 C9 -177.0(5) . . . . ?
C9 C4 C5 C6 -0.4(7) . . . . ?
C3 C4 C5 C6 -179.3(5) . . . . ?
C4 C5 C6 C7 0.9(8) . . . . ?
C5 C6 C7 C8 -1.1(8) . . . . ?
C6 C7 C8 C9 0.9(7) . . . . ?
C7 C8 C9 C4 -0.4(7) . . . . ?
C7 C8 C9 C10 179.6(5) . . . . ?
C5 C4 C9 C8 0.2(7) . . . . ?
C3 C4 C9 C8 179.3(5) . . . . ?
C5 C4 C9 C10 -179.8(4) . . . . ?
C3 C4 C9 C10 -0.7(5) . . . . ?
C8 C9 C10 C1 -1.0(11) . . . 2_666 ?
C4 C9 C10 C1 179.0(6) . . . 2_666 ?
C8 C9 C10 C2 179.9(5) . . . . ?
C4 C9 C10 C2 -0.1(5) . . . . ?
C3 C2 C10 C1 -178.5(4) . . . 2_666 ?
S1 C2 C10 C1 0.8(6) . . . 2_666 ?
C3 C2 C10 C9 0.9(5) . . . . ?
S1 C2 C10 C9 -179.9(3) . . . . ?
C2 C3 C11 C12 -107(16) . . . . ?
C4 C3 C11 C12 71(17) . . . . ?
C3 C11 C12 Si1 77(17) . . . . ?
C13 Si1 C12 C11 -158(3) . . . . ?
C19 Si1 C12 C11 -41(3) . . . . ?
C16 Si1 C12 C11 77(3) . . . . ?
C12 Si1 C13 C15 -52.6(5) . . . . ?
C19 Si1 C13 C15 -168.1(4) . . . . ?
C16 Si1 C13 C15 65.6(5) . . . . ?
C12 Si1 C13 C14 177.7(5) . . . . ?
C19 Si1 C13 C14 62.2(5) . . . . ?
C16 Si1 C13 C14 -64.1(6) . . . . ?
C12 Si1 C16 C17 -161.7(5) . . . . ?
C13 Si1 C16 C17 79.1(5) . . . . ?
C19 Si1 C16 C17 -46.7(5) . . . . ?
C12 Si1 C16 C18 66.0(5) . . . . ?
C13 Si1 C16 C18 -53.2(5) . . . . ?
C19 Si1 C16 C18 -179.0(4) . . . . ?
C12 Si1 C19 C21 55.2(4) . . . . ?
C13 Si1 C19 C21 171.5(4) . . . . ?
C16 Si1 C19 C21 -59.2(4) . . . . ?
C12 Si1 C19 C20 -68.5(4) . . . . ?
C13 Si1 C19 C20 47.8(5) . . . . ?
C16 Si1 C19 C20 177.1(4) . . . . ?
C23 S2 C22 C31 -179.8(5) . . . 2_566 ?
C23 S2 C22 C22 -0.2(5) . . . 2_566 ?
C22 S2 C23 C24 177.4(6) . . . . ?
C22 S2 C23 C31 0.1(4) . . . . ?
C31 C23 C24 C32 176.2(5) . . . . ?
S2 C23 C24 C32 -1.1(9) . . . . ?
C31 C23 C24 C25 -1.2(6) . . . . ?
S2 C23 C24 C25 -178.5(4) . . . . ?
C23 C24 C25 C26 -178.9(5) . . . . ?
C32 C24 C25 C26 3.6(8) . . . . ?
C23 C24 C25 C30 0.5(6) . . . . ?
C32 C24 C25 C30 -177.0(5) . . . . ?
C30 C25 C26 C27 0.9(7) . . . . ?
C24 C25 C26 C27 -179.8(5) . . . . ?
C25 C26 C27 C28 0.7(8) . . . . ?
C26 C27 C28 C29 -1.4(8) . . . . ?
C27 C28 C29 C30 0.5(7) . . . . ?
C28 C29 C30 C25 1.2(7) . . . . ?
C28 C29 C30 C31 179.0(5) . . . . ?
C26 C25 C30 C29 -1.9(7) . . . . ?
C24 C25 C30 C29 178.7(4) . . . . ?
C26 C25 C30 C31 179.8(4) . . . . ?
C24 C25 C30 C31 0.3(5) . . . . ?
C24 C23 C31 C22 -177.9(4) . . . 2_566 ?
S2 C23 C31 C22 0.1(5) . . . 2_566 ?
C24 C23 C31 C30 1.4(5) . . . . ?
S2 C23 C31 C30 179.4(3) . . . . ?
C29 C30 C31 C22 -0.1(10) . . . 2_566 ?
C25 C30 C31 C22 178.0(6) . . . 2_566 ?
C29 C30 C31 C23 -179.1(5) . . . . ?
C25 C30 C31 C23 -1.0(5) . . . . ?
C23 C24 C32 C33 -121(22) . . . . ?
C25 C24 C32 C33 56(22) . . . . ?
C24 C32 C33 Si2 83(23) . . . . ?
C34 Si2 C33 C32 177(6) . . . . ?
C37 Si2 C33 C32 53(6) . . . . ?
C40 Si2 C33 C32 -65(6) . . . . ?
C33 Si2 C34 C35 -55.9(6) . . . . ?
C37 Si2 C34 C35 62.4(6) . . . . ?
C40 Si2 C34 C35 -173.2(5) . . . . ?
C33 Si2 C34 C36 175.7(5) . . . . ?
C37 Si2 C34 C36 -66.1(6) . . . . ?
C40 Si2 C34 C36 58.4(5) . . . . ?
C33 Si2 C37 C38 60.2(5) . . . . ?
C34 Si2 C37 C38 -59.1(6) . . . . ?
C40 Si2 C37 C38 176.8(5) . . . . ?
C33 Si2 C37 C39 -169.9(4) . . . . ?
C34 Si2 C37 C39 70.7(5) . . . . ?
C40 Si2 C37 C39 -53.3(5) . . . . ?
C33 Si2 C40 C41 61.7(5) . . . . ?
C34 Si2 C40 C41 178.7(4) . . . . ?
C37 Si2 C40 C41 -53.3(5) . . . . ?
C33 Si2 C40 C42 -63.1(4) . . . . ?
C34 Si2 C40 C42 53.8(5) . . . . ?
C37 Si2 C40 C42 -178.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 1004904'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sxl2

_audit_update_record             
;
2013-04-19 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 S2'
_chemical_formula_sum            'C38 H30 S2'
_chemical_formula_weight         550.74

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0732(12)
_cell_length_b                   7.9974(14)
_cell_length_c                   12.843(2)
_cell_angle_alpha                83.771(13)
_cell_angle_beta                 88.008(13)
_cell_angle_gamma                79.973(14)
_cell_volume                     711.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2063
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      64.82

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             290
_exptl_absorpt_coefficient_mu    1.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9286
_exptl_absorpt_correction_T_max  0.9814
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9077
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_sigmaI/netI    0.0926
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         61.15
_reflns_number_total             2144
_reflns_number_gt                1342
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1649P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2144
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0811
_refine_ls_wR_factor_ref         0.2501
_refine_ls_wR_factor_gt          0.2103
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.57230(19) 0.29078(14) 0.11718(9) 0.0560(6) Uani 1 1 d . . .
C1 C 0.5896(7) 0.4366(5) 0.0071(4) 0.0491(13) Uani 1 1 d . . .
C2 C 0.3397(7) 0.3947(5) 0.1445(4) 0.0507(13) Uani 1 1 d . . .
C3 C 0.2774(7) 0.5404(5) 0.0669(4) 0.0470(12) Uani 1 1 d . . .
C4 C 0.0842(7) 0.6128(5) 0.0989(4) 0.0499(13) Uani 1 1 d . . .
C5 C -0.0472(8) 0.7487(6) 0.0560(4) 0.0568(14) Uani 1 1 d . . .
H5 H -0.0169 0.8154 -0.0061 0.068 Uiso 1 1 calc R . .
C6 C -0.2253(8) 0.7859(7) 0.1057(4) 0.0647(15) Uani 1 1 d . . .
H6 H -0.3171 0.8796 0.0775 0.078 Uiso 1 1 calc R . .
C7 C -0.2702(8) 0.6888(7) 0.1952(4) 0.0683(16) Uani 1 1 d . . .
H7 H -0.3935 0.7150 0.2271 0.082 Uiso 1 1 calc R . .
C8 C -0.1361(8) 0.5511(6) 0.2403(4) 0.0609(15) Uani 1 1 d . . .
H8 H -0.1663 0.4861 0.3031 0.073 Uiso 1 1 calc R . .
C9 C 0.0380(7) 0.5133(6) 0.1916(4) 0.0498(12) Uani 1 1 d . . .
C10 C 0.2060(7) 0.3774(5) 0.2195(4) 0.0496(13) Uani 1 1 d . . .
C11 C 0.2193(6) 0.2569(5) 0.3164(4) 0.0470(12) Uani 1 1 d . . .
C12 C 0.2344(7) 0.3187(6) 0.4137(4) 0.0543(14) Uani 1 1 d . . .
C13 C 0.2483(7) 0.2047(7) 0.5049(4) 0.0597(14) Uani 1 1 d . . .
H13 H 0.2568 0.2476 0.5704 0.072 Uiso 1 1 calc R . .
C14 C 0.2501(7) 0.0347(7) 0.5032(4) 0.0585(15) Uani 1 1 d . . .
C15 C 0.2390(7) -0.0261(6) 0.4058(4) 0.0608(15) Uani 1 1 d . . .
H15 H 0.2427 -0.1448 0.4028 0.073 Uiso 1 1 calc R . .
C16 C 0.2228(7) 0.0827(6) 0.3130(4) 0.0541(13) Uani 1 1 d . . .
C17 C 0.2456(10) 0.5036(6) 0.4211(5) 0.0773(18) Uani 1 1 d . . .
H17A H 0.3501 0.5363 0.3755 0.116 Uiso 1 1 calc R . .
H17B H 0.2701 0.5197 0.4937 0.116 Uiso 1 1 calc R . .
H17C H 0.1238 0.5751 0.3988 0.116 Uiso 1 1 calc R . .
C18 C 0.2671(8) -0.0863(7) 0.6019(4) 0.0780(19) Uani 1 1 d . . .
H18A H 0.4030 -0.1256 0.6180 0.117 Uiso 1 1 calc R . .
H18B H 0.2064 -0.1846 0.5921 0.117 Uiso 1 1 calc R . .
H18C H 0.2028 -0.0275 0.6599 0.117 Uiso 1 1 calc R . .
C19 C 0.2027(10) 0.0098(7) 0.2118(5) 0.0787(19) Uani 1 1 d . . .
H19A H 0.2088 -0.1140 0.2254 0.118 Uiso 1 1 calc R . .
H19B H 0.3071 0.0341 0.1634 0.118 Uiso 1 1 calc R . .
H19C H 0.0790 0.0617 0.1806 0.118 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.747(4) . ?
S1 C2 1.751(5) . ?
C1 C3 1.335(7) 2_665 ?
C1 C1 1.482(9) 2_665 ?
C2 C10 1.340(7) . ?
C2 C3 1.465(6) . ?
C3 C1 1.335(7) 2_665 ?
C3 C4 1.452(6) . ?
C4 C5 1.380(6) . ?
C4 C9 1.419(7) . ?
C5 C6 1.392(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.408(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.363(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.489(6) . ?
C10 C11 1.483(6) . ?
C11 C16 1.394(6) . ?
C11 C12 1.407(7) . ?
C12 C13 1.399(7) . ?
C12 C17 1.508(7) . ?
C13 C14 1.360(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(8) . ?
C14 C18 1.504(6) . ?
C15 C16 1.392(6) . ?
C15 H15 0.9500 . ?
C16 C19 1.502(8) . ?
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 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C2 90.9(2) . . ?
C3 C1 C1 113.2(5) 2_665 2_665 ?
C3 C1 S1 135.7(4) 2_665 . ?
C1 C1 S1 111.1(5) 2_665 . ?
C10 C2 C3 111.9(4) . . ?
C10 C2 S1 136.3(3) . . ?
C3 C2 S1 111.8(4) . . ?
C1 C3 C4 141.2(4) 2_665 . ?
C1 C3 C2 113.1(4) 2_665 . ?
C4 C3 C2 105.7(4) . . ?
C5 C4 C9 120.5(5) . . ?
C5 C4 C3 132.3(5) . . ?
C9 C4 C3 107.2(4) . . ?
C4 C5 C6 118.5(5) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C7 C6 C5 120.9(5) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 118.4(5) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C4 120.7(4) . . ?
C8 C9 C10 130.7(5) . . ?
C4 C9 C10 108.6(4) . . ?
C2 C10 C11 128.7(4) . . ?
C2 C10 C9 106.5(4) . . ?
C11 C10 C9 124.7(4) . . ?
C16 C11 C12 119.1(4) . . ?
C16 C11 C10 121.6(4) . . ?
C12 C11 C10 119.3(4) . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 C17 119.4(5) . . ?
C11 C12 C17 121.3(4) . . ?
C14 C13 C12 122.4(5) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 117.9(4) . . ?
C13 C14 C18 121.7(5) . . ?
C15 C14 C18 120.4(5) . . ?
C16 C15 C14 121.8(5) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C11 119.6(5) . . ?
C15 C16 C19 118.9(4) . . ?
C11 C16 C19 121.5(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
C2 S1 C1 C3 -179.8(6) . . . 2_665 ?
C2 S1 C1 C1 -0.8(5) . . . 2_665 ?
C1 S1 C2 C10 -177.4(6) . . . . ?
C1 S1 C2 C3 0.7(4) . . . . ?
C10 C2 C3 C1 178.2(5) . . . 2_665 ?
S1 C2 C3 C1 -0.4(6) . . . 2_665 ?
C10 C2 C3 C4 -1.6(6) . . . . ?
S1 C2 C3 C4 179.7(3) . . . . ?
C1 C3 C4 C5 1.3(11) 2_665 . . . ?
C2 C3 C4 C5 -178.9(5) . . . . ?
C1 C3 C4 C9 -179.4(7) 2_665 . . . ?
C2 C3 C4 C9 0.3(5) . . . . ?
C9 C4 C5 C6 0.1(8) . . . . ?
C3 C4 C5 C6 179.3(5) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C5 C6 C7 C8 1.3(9) . . . . ?
C6 C7 C8 C9 -1.7(9) . . . . ?
C7 C8 C9 C4 1.3(8) . . . . ?
C7 C8 C9 C10 -179.7(5) . . . . ?
C5 C4 C9 C8 -0.6(8) . . . . ?
C3 C4 C9 C8 -179.9(5) . . . . ?
C5 C4 C9 C10 -179.8(5) . . . . ?
C3 C4 C9 C10 0.9(5) . . . . ?
C3 C2 C10 C11 -174.1(5) . . . . ?
S1 C2 C10 C11 4.0(10) . . . . ?
C3 C2 C10 C9 2.2(6) . . . . ?
S1 C2 C10 C9 -179.7(4) . . . . ?
C8 C9 C10 C2 179.0(6) . . . . ?
C4 C9 C10 C2 -1.9(6) . . . . ?
C8 C9 C10 C11 -4.5(9) . . . . ?
C4 C9 C10 C11 174.6(5) . . . . ?
C2 C10 C11 C16 -71.4(7) . . . . ?
C9 C10 C11 C16 112.9(5) . . . . ?
C2 C10 C11 C12 106.7(6) . . . . ?
C9 C10 C11 C12 -69.0(7) . . . . ?
C16 C11 C12 C13 -1.4(7) . . . . ?
C10 C11 C12 C13 -179.5(4) . . . . ?
C16 C11 C12 C17 175.6(5) . . . . ?
C10 C11 C12 C17 -2.5(7) . . . . ?
C11 C12 C13 C14 0.8(8) . . . . ?
C17 C12 C13 C14 -176.2(5) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C12 C13 C14 C18 179.4(5) . . . . ?
C13 C14 C15 C16 -1.2(8) . . . . ?
C18 C14 C15 C16 179.8(5) . . . . ?
C14 C15 C16 C11 0.6(8) . . . . ?
C14 C15 C16 C19 -177.3(5) . . . . ?
C12 C11 C16 C15 0.7(7) . . . . ?
C10 C11 C16 C15 178.8(5) . . . . ?
C12 C11 C16 C19 178.6(5) . . . . ?
C10 C11 C16 C19 -3.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        61.15
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.108

_database_code_depnum_ccdc_archive 'CCDC 1004905'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_CHS

_audit_update_record             
;
2013-01-09 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H34 S2'
_chemical_formula_sum            'C40 H34 S2'
_chemical_formula_weight         578.79

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   24.0560(10)
_cell_length_b                   16.0276(10)
_cell_length_c                   18.3518(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.105(4)
_cell_angle_gamma                90.00
_cell_volume                     5993.7(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    1595
_cell_measurement_theta_min      11.71
_cell_measurement_theta_max      65.67

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7135
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24423
_diffrn_reflns_av_R_equivalents  0.2779
_diffrn_reflns_av_sigmaI/netI    0.2520
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         68.11
_reflns_number_total             5317
_reflns_number_gt                3267
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5317
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1843
_refine_ls_R_factor_gt           0.1245
_refine_ls_wR_factor_ref         0.3754
_refine_ls_wR_factor_gt          0.3045
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.42585(8) 0.34459(7) 0.86469(8) 0.0412(5) Uani 1 1 d . . .
S2 S 0.56395(8) 0.51864(7) 0.87694(8) 0.0395(5) Uani 1 1 d . . .
C1 C 0.4043(3) 0.4442(3) 0.8807(3) 0.0393(13) Uani 1 1 d . . .
C2 C 0.3560(3) 0.4773(3) 0.8898(3) 0.0394(13) Uani 1 1 d . . .
C3 C 0.3690(3) 0.5683(3) 0.9026(3) 0.0387(13) Uani 1 1 d . . .
C4 C 0.3355(3) 0.6344(3) 0.9122(3) 0.0452(14) Uani 1 1 d . . .
H4 H 0.2964 0.6248 0.9118 0.054 Uiso 1 1 calc R . .
C5 C 0.3609(4) 0.7150(4) 0.9224(4) 0.0527(16) Uani 1 1 d . . .
H5 H 0.3382 0.7601 0.9289 0.063 Uiso 1 1 calc R . .
C6 C 0.4170(4) 0.7315(3) 0.9233(4) 0.0492(15) Uani 1 1 d . . .
H6 H 0.4329 0.7871 0.9315 0.059 Uiso 1 1 calc R . .
C7 C 0.4514(4) 0.6670(3) 0.9124(3) 0.0449(14) Uani 1 1 d . . .
H7 H 0.4903 0.6780 0.9125 0.054 Uiso 1 1 calc R . .
C8 C 0.4268(3) 0.5873(3) 0.9014(3) 0.0359(12) Uani 1 1 d . . .
C9 C 0.4496(3) 0.5076(3) 0.8876(3) 0.0328(11) Uani 1 1 d . . .
C10 C 0.4977(3) 0.4765(3) 0.8776(3) 0.0401(13) Uani 1 1 d . . .
C11 C 0.4933(3) 0.3862(3) 0.8664(3) 0.0417(14) Uani 1 1 d . . .
C12 C 0.5440(3) 0.3548(3) 0.8627(3) 0.0379(12) Uani 1 1 d . . .
C13 C 0.5718(4) 0.2740(3) 0.8604(3) 0.0440(14) Uani 1 1 d . . .
C14 C 0.5496(3) 0.1934(3) 0.8554(3) 0.0425(13) Uani 1 1 d . . .
H14 H 0.5096 0.1826 0.8525 0.051 Uiso 1 1 calc R . .
C15 C 0.5884(4) 0.1280(3) 0.8549(3) 0.0495(16) Uani 1 1 d . . .
H15 H 0.5754 0.0718 0.8535 0.059 Uiso 1 1 calc R . .
C16 C 0.6448(4) 0.1448(3) 0.8565(4) 0.0497(16) Uani 1 1 d . . .
H16 H 0.6695 0.0997 0.8544 0.060 Uiso 1 1 calc R . .
C17 C 0.6672(3) 0.2258(3) 0.8613(3) 0.0459(14) Uani 1 1 d . . .
H17 H 0.7067 0.2362 0.8629 0.055 Uiso 1 1 calc R . .
C18 C 0.6298(3) 0.2920(3) 0.8635(3) 0.0400(13) Uani 1 1 d . . .
C19 C 0.6412(3) 0.3838(3) 0.8687(3) 0.0395(13) Uani 1 1 d . . .
C20 C 0.5887(3) 0.4184(3) 0.8677(3) 0.0381(12) Uani 1 1 d . . .
C21 C 0.3007(3) 0.4334(3) 0.8843(3) 0.0397(13) Uani 1 1 d . . .
C22 C 0.2722(3) 0.3647(3) 0.8311(3) 0.0409(13) Uani 1 1 d . . .
H22 H 0.2890 0.3464 0.7971 0.049 Uiso 1 1 calc R . .
C23 C 0.2203(3) 0.3220(3) 0.8259(3) 0.0415(13) Uani 1 1 d . . .
H23 H 0.2020 0.2755 0.7883 0.050 Uiso 1 1 calc R . .
C24 C 0.1944(4) 0.3459(3) 0.8747(3) 0.0442(14) Uani 1 1 d . . .
C25 C 0.2230(3) 0.4150(3) 0.9292(3) 0.0435(14) Uani 1 1 d . . .
H25 H 0.2064 0.4331 0.9633 0.052 Uiso 1 1 calc R . .
C26 C 0.2750(3) 0.4573(3) 0.9341(3) 0.0431(13) Uani 1 1 d . . .
H26 H 0.2937 0.5036 0.9720 0.052 Uiso 1 1 calc R . .
C27 C 0.1360(4) 0.3034(4) 0.8697(4) 0.0485(15) Uani 1 1 d . . .
C28 C 0.1559(4) 0.2666(4) 0.9582(4) 0.0557(16) Uani 1 1 d . . .
H28A H 0.1774 0.3098 1.0025 0.084 Uiso 1 1 calc R . .
H28B H 0.1863 0.2200 0.9719 0.084 Uiso 1 1 calc R . .
H28C H 0.1166 0.2467 0.9564 0.084 Uiso 1 1 calc R . .
C29 C 0.0814(4) 0.3678(4) 0.8426(4) 0.0528(15) Uani 1 1 d . . .
H29A H 0.0441 0.3414 0.8412 0.079 Uiso 1 1 calc R . .
H29B H 0.0672 0.3892 0.7853 0.079 Uiso 1 1 calc R . .
H29C H 0.0978 0.4139 0.8839 0.079 Uiso 1 1 calc R . .
C30 C 0.1095(4) 0.2324(4) 0.8043(5) 0.0629(19) Uani 1 1 d . . .
H30A H 0.0700 0.2091 0.7996 0.094 Uiso 1 1 calc R . .
H30B H 0.1429 0.1888 0.8231 0.094 Uiso 1 1 calc R . .
H30C H 0.0985 0.2538 0.7481 0.094 Uiso 1 1 calc R . .
C31 C 0.6956(3) 0.4281(3) 0.8714(3) 0.0366(12) Uani 1 1 d . . .
C32 C 0.6863(3) 0.5044(3) 0.8294(3) 0.0413(13) Uani 1 1 d . . .
H32 H 0.6439 0.5290 0.8001 0.050 Uiso 1 1 calc R . .
C33 C 0.7371(3) 0.5451(3) 0.8294(3) 0.0427(13) Uani 1 1 d . . .
H33 H 0.7288 0.5963 0.7993 0.051 Uiso 1 1 calc R . .
C34 C 0.8005(3) 0.5118(3) 0.8730(3) 0.0443(15) Uani 1 1 d . . .
C35 C 0.8103(3) 0.4376(3) 0.9187(3) 0.0421(13) Uani 1 1 d . . .
H35 H 0.8531 0.4143 0.9508 0.051 Uiso 1 1 calc R . .
C36 C 0.7600(3) 0.3980(3) 0.9185(3) 0.0412(13) Uani 1 1 d . . .
H36 H 0.7689 0.3484 0.9513 0.049 Uiso 1 1 calc R . .
C37 C 0.8563(3) 0.5510(3) 0.8689(4) 0.0446(14) Uani 1 1 d . . .
C38 C 0.9179(4) 0.5646(4) 0.9582(4) 0.0584(17) Uani 1 1 d . . .
H38A H 0.9526 0.5891 0.9521 0.088 Uiso 1 1 calc R . .
H38B H 0.9329 0.5109 0.9881 0.088 Uiso 1 1 calc R . .
H38C H 0.9077 0.6024 0.9914 0.088 Uiso 1 1 calc R . .
C39 C 0.8364(4) 0.6372(4) 0.8243(4) 0.0547(17) Uani 1 1 d . . .
H39A H 0.8721 0.6593 0.8192 0.082 Uiso 1 1 calc R . .
H39B H 0.8277 0.6757 0.8586 0.082 Uiso 1 1 calc R . .
H39C H 0.7968 0.6313 0.7669 0.082 Uiso 1 1 calc R . .
C40 C 0.8746(4) 0.4939(4) 0.8173(4) 0.0529(16) Uani 1 1 d . . .
H40A H 0.8370 0.4892 0.7580 0.079 Uiso 1 1 calc R . .
H40B H 0.8862 0.4384 0.8438 0.079 Uiso 1 1 calc R . .
H40C H 0.9120 0.5177 0.8172 0.079 Uiso 1 1 calc R . .


_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 C11 1.739(6) . ?
S1 C1 1.751(5) . ?
S2 C10 1.737(6) . ?
S2 C20 1.752(5) . ?
C1 C2 1.366(8) . ?
C1 C9 1.445(7) . ?
C2 C21 1.463(8) . ?
C2 C3 1.483(7) . ?
C3 C4 1.398(8) . ?
C3 C8 1.433(8) . ?
C4 C5 1.398(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.367(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.404(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.465(7) . ?
C9 C10 1.358(8) . ?
C10 C11 1.458(8) . ?
C11 C12 1.355(8) . ?
C12 C20 1.448(8) . ?
C12 C13 1.469(7) . ?
C13 C14 1.383(8) . ?
C13 C18 1.395(9) . ?
C14 C15 1.408(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.368(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.491(7) . ?
C19 C20 1.372(8) . ?
C19 C31 1.467(8) . ?
C21 C22 1.387(8) . ?
C21 C26 1.401(7) . ?
C22 C23 1.382(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(8) . ?
C24 C27 1.520(9) . ?
C25 C26 1.382(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C30 1.526(8) . ?
C27 C29 1.531(9) . ?
C27 C28 1.545(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 1.397(7) . ?
C31 C36 1.398(9) . ?
C32 C33 1.387(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.400(7) . ?
C34 C37 1.521(9) . ?
C35 C36 1.366(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.531(10) . ?
C37 C40 1.540(7) . ?
C37 C39 1.546(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C11 S1 C1 90.2(3) . . ?
C10 S2 C20 90.2(3) . . ?
C2 C1 C9 111.5(4) . . ?
C2 C1 S1 136.2(4) . . ?
C9 C1 S1 112.3(4) . . ?
C1 C2 C21 127.4(5) . . ?
C1 C2 C3 106.3(5) . . ?
C21 C2 C3 126.3(5) . . ?
C4 C3 C8 118.0(5) . . ?
C4 C3 C2 132.7(6) . . ?
C8 C3 C2 109.3(5) . . ?
C3 C4 C5 118.5(6) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 122.6(5) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C7 120.6(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 117.6(6) . . ?
C8 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C7 C8 C3 122.7(5) . . ?
C7 C8 C9 131.5(5) . . ?
C3 C8 C9 105.8(4) . . ?
C10 C9 C1 112.8(5) . . ?
C10 C9 C8 140.1(5) . . ?
C1 C9 C8 107.1(5) . . ?
C9 C10 C11 112.3(5) . . ?
C9 C10 S2 135.2(4) . . ?
C11 C10 S2 112.5(4) . . ?
C12 C11 C10 112.1(6) . . ?
C12 C11 S1 135.5(4) . . ?
C10 C11 S1 112.4(5) . . ?
C11 C12 C20 113.2(5) . . ?
C11 C12 C13 140.0(5) . . ?
C20 C12 C13 106.7(5) . . ?
C14 C13 C18 122.6(5) . . ?
C14 C13 C12 131.2(6) . . ?
C18 C13 C12 106.1(5) . . ?
C13 C14 C15 117.4(6) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 122.1(6) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 118.3(6) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C13 C18 C17 119.0(5) . . ?
C13 C18 C19 110.6(5) . . ?
C17 C18 C19 130.4(6) . . ?
C20 C19 C31 127.2(5) . . ?
C20 C19 C18 105.1(5) . . ?
C31 C19 C18 127.6(5) . . ?
C19 C20 C12 111.4(5) . . ?
C19 C20 S2 136.6(4) . . ?
C12 C20 S2 111.9(4) . . ?
C22 C21 C26 117.0(6) . . ?
C22 C21 C2 121.4(5) . . ?
C26 C21 C2 121.6(5) . . ?
C23 C22 C21 122.0(5) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 121.2(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 117.3(6) . . ?
C23 C24 C27 123.7(5) . . ?
C25 C24 C27 119.0(5) . . ?
C26 C25 C24 121.2(5) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C21 121.3(5) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C24 C27 C30 111.5(5) . . ?
C24 C27 C29 108.9(5) . . ?
C30 C27 C29 108.6(6) . . ?
C24 C27 C28 110.4(5) . . ?
C30 C27 C28 108.0(5) . . ?
C29 C27 C28 109.4(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 116.4(5) . . ?
C32 C31 C19 121.7(5) . . ?
C36 C31 C19 121.9(4) . . ?
C33 C32 C31 121.9(6) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 120.9(5) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 116.9(6) . . ?
C33 C34 C37 122.4(5) . . ?
C35 C34 C37 120.6(6) . . ?
C36 C35 C34 121.7(6) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C31 122.0(5) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
C34 C37 C38 112.6(5) . . ?
C34 C37 C40 109.4(5) . . ?
C38 C37 C40 108.2(6) . . ?
C34 C37 C39 111.3(5) . . ?
C38 C37 C39 106.9(5) . . ?
C40 C37 C39 108.4(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C11 S1 C1 C2 -179.0(6) . . . . ?
C11 S1 C1 C9 -0.4(4) . . . . ?
C9 C1 C2 C21 178.2(5) . . . . ?
S1 C1 C2 C21 -3.2(9) . . . . ?
C9 C1 C2 C3 0.7(6) . . . . ?
S1 C1 C2 C3 179.3(4) . . . . ?
C1 C2 C3 C4 177.3(5) . . . . ?
C21 C2 C3 C4 -0.2(9) . . . . ?
C1 C2 C3 C8 -0.5(5) . . . . ?
C21 C2 C3 C8 -178.0(5) . . . . ?
C8 C3 C4 C5 -1.6(7) . . . . ?
C2 C3 C4 C5 -179.3(5) . . . . ?
C3 C4 C5 C6 0.0(9) . . . . ?
C4 C5 C6 C7 1.1(9) . . . . ?
C5 C6 C7 C8 -0.5(8) . . . . ?
C6 C7 C8 C3 -1.3(8) . . . . ?
C6 C7 C8 C9 179.2(5) . . . . ?
C4 C3 C8 C7 2.3(7) . . . . ?
C2 C3 C8 C7 -179.5(5) . . . . ?
C4 C3 C8 C9 -178.0(4) . . . . ?
C2 C3 C8 C9 0.1(5) . . . . ?
C2 C1 C9 C10 -179.1(4) . . . . ?
S1 C1 C9 C10 1.9(5) . . . . ?
C2 C1 C9 C8 -0.6(6) . . . . ?
S1 C1 C9 C8 -179.6(3) . . . . ?
C7 C8 C9 C10 -2.3(10) . . . . ?
C3 C8 C9 C10 178.1(6) . . . . ?
C7 C8 C9 C1 179.8(5) . . . . ?
C3 C8 C9 C1 0.3(5) . . . . ?
C1 C9 C10 C11 -2.7(6) . . . . ?
C8 C9 C10 C11 179.4(6) . . . . ?
C1 C9 C10 S2 178.7(4) . . . . ?
C8 C9 C10 S2 0.9(10) . . . . ?
C20 S2 C10 C9 175.7(6) . . . . ?
C20 S2 C10 C11 -2.9(4) . . . . ?
C9 C10 C11 C12 -175.6(4) . . . . ?
S2 C10 C11 C12 3.3(6) . . . . ?
C9 C10 C11 S1 2.5(6) . . . . ?
S2 C10 C11 S1 -178.6(2) . . . . ?
C1 S1 C11 C12 176.3(6) . . . . ?
C1 S1 C11 C10 -1.1(4) . . . . ?
C10 C11 C12 C20 -1.9(6) . . . . ?
S1 C11 C12 C20 -179.3(4) . . . . ?
C10 C11 C12 C13 172.9(6) . . . . ?
S1 C11 C12 C13 -4.5(11) . . . . ?
C11 C12 C13 C14 5.2(11) . . . . ?
C20 C12 C13 C14 -179.8(5) . . . . ?
C11 C12 C13 C18 -175.3(6) . . . . ?
C20 C12 C13 C18 -0.3(6) . . . . ?
C18 C13 C14 C15 0.9(8) . . . . ?
C12 C13 C14 C15 -179.6(5) . . . . ?
C13 C14 C15 C16 -2.0(8) . . . . ?
C14 C15 C16 C17 1.9(9) . . . . ?
C15 C16 C17 C18 -0.7(8) . . . . ?
C14 C13 C18 C17 0.3(8) . . . . ?
C12 C13 C18 C17 -179.3(4) . . . . ?
C14 C13 C18 C19 -179.9(5) . . . . ?
C12 C13 C18 C19 0.5(6) . . . . ?
C16 C17 C18 C13 -0.4(7) . . . . ?
C16 C17 C18 C19 179.8(5) . . . . ?
C13 C18 C19 C20 -0.5(5) . . . . ?
C17 C18 C19 C20 179.3(5) . . . . ?
C13 C18 C19 C31 -178.7(5) . . . . ?
C17 C18 C19 C31 1.1(9) . . . . ?
C31 C19 C20 C12 178.5(5) . . . . ?
C18 C19 C20 C12 0.3(5) . . . . ?
C31 C19 C20 S2 -5.9(9) . . . . ?
C18 C19 C20 S2 175.9(4) . . . . ?
C11 C12 C20 C19 176.5(4) . . . . ?
C13 C12 C20 C19 0.0(6) . . . . ?
C11 C12 C20 S2 -0.2(6) . . . . ?
C13 C12 C20 S2 -176.7(3) . . . . ?
C10 S2 C20 C19 -173.8(6) . . . . ?
C10 S2 C20 C12 1.8(4) . . . . ?
C1 C2 C21 C22 -31.6(8) . . . . ?
C3 C2 C21 C22 145.4(5) . . . . ?
C1 C2 C21 C26 146.8(5) . . . . ?
C3 C2 C21 C26 -36.2(8) . . . . ?
C26 C21 C22 C23 0.9(8) . . . . ?
C2 C21 C22 C23 179.4(5) . . . . ?
C21 C22 C23 C24 -0.5(9) . . . . ?
C22 C23 C24 C25 0.1(8) . . . . ?
C22 C23 C24 C27 177.9(5) . . . . ?
C23 C24 C25 C26 -0.2(8) . . . . ?
C27 C24 C25 C26 -178.1(5) . . . . ?
C24 C25 C26 C21 0.7(9) . . . . ?
C22 C21 C26 C25 -1.0(8) . . . . ?
C2 C21 C26 C25 -179.4(5) . . . . ?
C23 C24 C27 C30 -0.6(8) . . . . ?
C25 C24 C27 C30 177.2(6) . . . . ?
C23 C24 C27 C29 -120.4(6) . . . . ?
C25 C24 C27 C29 57.4(6) . . . . ?
C23 C24 C27 C28 119.5(6) . . . . ?
C25 C24 C27 C28 -62.7(7) . . . . ?
C20 C19 C31 C32 -34.9(7) . . . . ?
C18 C19 C31 C32 142.9(5) . . . . ?
C20 C19 C31 C36 142.7(5) . . . . ?
C18 C19 C31 C36 -39.5(7) . . . . ?
C36 C31 C32 C33 4.5(7) . . . . ?
C19 C31 C32 C33 -177.8(4) . . . . ?
C31 C32 C33 C34 -1.2(8) . . . . ?
C32 C33 C34 C35 -2.2(7) . . . . ?
C32 C33 C34 C37 175.3(5) . . . . ?
C33 C34 C35 C36 2.1(7) . . . . ?
C37 C34 C35 C36 -175.4(5) . . . . ?
C34 C35 C36 C31 1.3(8) . . . . ?
C32 C31 C36 C35 -4.5(7) . . . . ?
C19 C31 C36 C35 177.7(5) . . . . ?
C33 C34 C37 C38 129.3(5) . . . . ?
C35 C34 C37 C38 -53.3(7) . . . . ?
C33 C34 C37 C40 -110.4(6) . . . . ?
C35 C34 C37 C40 67.0(7) . . . . ?
C33 C34 C37 C39 9.3(7) . . . . ?
C35 C34 C37 C39 -173.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        68.11
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.162
_database_code_depnum_ccdc_archive 'CCDC 1004906'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_si

_audit_update_record             
;
2013-05-16 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H50 S3 Si2'
_chemical_formula_sum            'C44 H50 S3 Si2'
_chemical_formula_weight         731.20

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5100(3)
_cell_length_b                   14.0747(6)
_cell_length_c                   20.3192(9)
_cell_angle_alpha                73.205(2)
_cell_angle_beta                 81.761(2)
_cell_angle_gamma                82.646(2)
_cell_volume                     2026.41(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    5830
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      68.83

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    2.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4405
_exptl_absorpt_correction_T_max  0.9526
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14925
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         62.38
_reflns_number_total             6144
_reflns_number_gt                4676
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6144
_refine_ls_number_parameters     508
_refine_ls_number_restraints     453
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0974
_refine_ls_wR_factor_ref         0.2663
_refine_ls_wR_factor_gt          0.2475
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.58390(15) 0.86357(7) 0.65468(6) 0.0215(3) Uani 1 1 d U . .
S2 S 0.66992(14) 0.78659(7) 0.48614(6) 0.0206(3) Uani 1 1 d U . .
S3 S 0.79473(14) 1.07795(7) 0.47524(6) 0.0195(3) Uani 1 1 d U . .
Si1 Si 0.4214(2) 0.78532(11) 0.94079(7) 0.0345(4) Uani 1 1 d U . .
Si2 Si 0.76627(17) 0.51411(8) 0.31537(6) 0.0237(4) Uani 1 1 d U . .
C1 C 0.6671(6) 0.9210(3) 0.5696(2) 0.0193(10) Uani 1 1 d U . .
C2 C 0.6980(6) 0.8935(3) 0.5099(2) 0.0185(9) Uani 1 1 d U . .
C3 C 0.7538(5) 0.8437(3) 0.4011(2) 0.0196(10) Uani 1 1 d U . .
C4 C 0.7890(6) 0.8168(3) 0.3404(2) 0.0207(10) Uani 1 1 d U . .
C5 C 0.8617(6) 0.9037(3) 0.2870(2) 0.0213(10) Uani 1 1 d U . .
C6 C 0.9203(6) 0.9161(3) 0.2180(3) 0.0282(11) Uani 1 1 d U . .
H6 H 0.9141 0.8651 0.1967 0.034 Uiso 1 1 calc R . .
C7 C 0.9890(7) 1.0055(4) 0.1805(3) 0.0320(11) Uani 1 1 d U . .
H7 H 1.0304 1.0151 0.1328 0.038 Uiso 1 1 calc R . .
C8 C 0.9986(6) 1.0809(4) 0.2106(3) 0.0303(11) Uani 1 1 d U . .
H8 H 1.0479 1.1407 0.1836 0.036 Uiso 1 1 calc R . .
C9 C 0.9373(6) 1.0701(3) 0.2796(2) 0.0247(10) Uani 1 1 d U . .
H9 H 0.9418 1.1225 0.2999 0.030 Uiso 1 1 calc R . .
C10 C 0.8683(5) 0.9804(3) 0.3191(2) 0.0190(9) Uani 1 1 d U . .
C11 C 0.8007(6) 0.9441(3) 0.3905(2) 0.0167(9) Uani 1 1 d U . .
C12 C 0.7696(5) 0.9709(3) 0.4511(2) 0.0173(9) Uani 1 1 d U . .
C13 C 0.7120(5) 1.0216(3) 0.5605(2) 0.0195(10) Uani 1 1 d U . .
C14 C 0.6814(6) 1.0489(3) 0.6207(2) 0.0178(9) Uani 1 1 d U . .
C15 C 0.6976(6) 1.1320(3) 0.6489(2) 0.0203(10) Uani 1 1 d U . .
C16 C 0.7646(6) 1.2240(3) 0.6190(3) 0.0251(10) Uani 1 1 d U . .
H16A H 0.8082 1.2441 0.5712 0.030 Uiso 1 1 calc R . .
C17 C 0.7657(6) 1.2864(3) 0.6616(3) 0.0301(12) Uani 1 1 d U . .
H17A H 0.8104 1.3500 0.6425 0.036 Uiso 1 1 calc R . .
C18 C 0.7025(7) 1.2567(3) 0.7308(3) 0.0329(12) Uani 1 1 d U . .
H18A H 0.7045 1.3007 0.7584 0.039 Uiso 1 1 calc R . .
C19 C 0.6357(7) 1.1640(3) 0.7618(3) 0.0279(11) Uani 1 1 d U . .
H19A H 0.5917 1.1446 0.8095 0.034 Uiso 1 1 calc R . .
C20 C 0.6360(6) 1.1013(3) 0.7200(2) 0.0235(10) Uani 1 1 d U . .
C21 C 0.5827(6) 0.9981(3) 0.7382(2) 0.0205(7) Uani 1 1 d U A .
C22 C 0.6103(6) 0.9707(3) 0.6781(2) 0.0205(7) Uani 1 1 d U . .
C23 C 0.5277(6) 0.9379(3) 0.8042(2) 0.0241(10) Uani 1 1 d U . .
C24 C 0.4857(7) 0.8810(4) 0.8609(3) 0.0310(11) Uani 1 1 d U A .
C25 C 0.6419(17) 0.7018(10) 0.9682(6) 0.045(3) Uani 0.76(2) 1 d PU A 1
H25 H 0.6063 0.6457 1.0092 0.054 Uiso 0.76(2) 1 calc PR A 1
C26 C 0.7651(15) 0.7620(11) 0.9910(5) 0.062(4) Uani 0.76(2) 1 d PU A 1
H26A H 0.8699 0.7184 1.0091 0.094 Uiso 0.76(2) 1 calc PR A 1
H26B H 0.6981 0.7900 1.0273 0.094 Uiso 0.76(2) 1 calc PR A 1
H26C H 0.8061 0.8163 0.9514 0.094 Uiso 0.76(2) 1 calc PR A 1
C27 C 0.7417(12) 0.6559(7) 0.9118(7) 0.052(3) Uani 0.76(2) 1 d PU A 1
H27A H 0.7730 0.7091 0.8699 0.078 Uiso 0.76(2) 1 calc PR A 1
H27B H 0.6635 0.6127 0.9013 0.078 Uiso 0.76(2) 1 calc PR A 1
H27C H 0.8522 0.6165 0.9280 0.078 Uiso 0.76(2) 1 calc PR A 1
C25A C 0.601(4) 0.739(2) 0.9839(16) 0.034(6) Uani 0.24(2) 1 d PU A 2
H25A H 0.5551 0.6907 1.0278 0.041 Uiso 0.24(2) 1 calc PR A 2
C26A C 0.705(4) 0.814(3) 1.0057(15) 0.045(7) Uani 0.24(2) 1 d PU A 2
H26D H 0.7933 0.7760 1.0369 0.068 Uiso 0.24(2) 1 calc PR A 2
H26E H 0.6185 0.8546 1.0295 0.068 Uiso 0.24(2) 1 calc PR A 2
H26F H 0.7673 0.8569 0.9644 0.068 Uiso 0.24(2) 1 calc PR A 2
C27A C 0.715(4) 0.681(3) 0.944(2) 0.042(7) Uani 0.24(2) 1 d PU A 2
H27D H 0.7510 0.7238 0.8980 0.063 Uiso 0.24(2) 1 calc PR A 2
H27E H 0.6501 0.6272 0.9404 0.063 Uiso 0.24(2) 1 calc PR A 2
H27F H 0.8236 0.6524 0.9675 0.063 Uiso 0.24(2) 1 calc PR A 2
C28 C 0.3373(19) 0.8391(9) 1.0113(6) 0.038(3) Uani 0.569(15) 1 d PU A 1
H28 H 0.4393 0.8708 1.0206 0.045 Uiso 0.569(15) 1 calc PR A 1
C29 C 0.1906(18) 0.9207(11) 0.9894(7) 0.057(4) Uani 0.569(15) 1 d PU A 1
H29A H 0.0786 0.8914 0.9900 0.085 Uiso 0.569(15) 1 calc PR A 1
H29B H 0.2263 0.9616 0.9425 0.085 Uiso 0.569(15) 1 calc PR A 1
H29C H 0.1711 0.9625 1.0214 0.085 Uiso 0.569(15) 1 calc PR A 1
C30 C 0.2708(19) 0.7666(11) 1.0790(7) 0.049(3) Uani 0.569(15) 1 d PU A 1
H30A H 0.2365 0.8022 1.1146 0.073 Uiso 0.569(15) 1 calc PR A 1
H30B H 0.3673 0.7139 1.0937 0.073 Uiso 0.569(15) 1 calc PR A 1
H30C H 0.1656 0.7369 1.0726 0.073 Uiso 0.569(15) 1 calc PR A 1
C28A C 0.251(3) 0.8640(13) 0.9947(10) 0.043(4) Uani 0.431(15) 1 d PU A 2
H28A H 0.1346 0.8787 0.9736 0.051 Uiso 0.431(15) 1 calc PR A 2
C29A C 0.317(3) 0.9655(12) 0.9911(10) 0.065(5) Uani 0.431(15) 1 d PU A 2
H29D H 0.2827 0.9803 1.0357 0.098 Uiso 0.431(15) 1 calc PR A 2
H29E H 0.2617 1.0181 0.9547 0.098 Uiso 0.431(15) 1 calc PR A 2
H29F H 0.4489 0.9622 0.9806 0.098 Uiso 0.431(15) 1 calc PR A 2
C30A C 0.209(3) 0.8080(16) 1.0695(11) 0.061(5) Uani 0.431(15) 1 d PU A 2
H30D H 0.3195 0.7941 1.0924 0.091 Uiso 0.431(15) 1 calc PR A 2
H30E H 0.1611 0.7451 1.0725 0.091 Uiso 0.431(15) 1 calc PR A 2
H30F H 0.1188 0.8484 1.0923 0.091 Uiso 0.431(15) 1 calc PR A 2
C31 C 0.2661(7) 0.7054(4) 0.9197(3) 0.0334(12) Uani 1 1 d U A .
H31 H 0.1421 0.7407 0.9226 0.040 Uiso 1 1 calc R . .
C32 C 0.2558(8) 0.6025(4) 0.9727(3) 0.0486(15) Uani 1 1 d U . .
H32A H 0.1605 0.5685 0.9633 0.073 Uiso 1 1 calc R A .
H32B H 0.2285 0.6109 1.0195 0.073 Uiso 1 1 calc R . .
H32C H 0.3720 0.5627 0.9693 0.073 Uiso 1 1 calc R . .
C33 C 0.3058(11) 0.6934(5) 0.8467(4) 0.0632(19) Uani 1 1 d U . .
H33A H 0.4245 0.6565 0.8417 0.095 Uiso 1 1 calc R A .
H33B H 0.3055 0.7593 0.8131 0.095 Uiso 1 1 calc R . .
H33C H 0.2129 0.6566 0.8383 0.095 Uiso 1 1 calc R . .
C34 C 0.7742(6) 0.7218(3) 0.3308(2) 0.0225(10) Uani 1 1 d U . .
C35 C 0.7667(6) 0.6405(3) 0.3244(2) 0.0256(10) Uani 1 1 d U . .
C36 C 0.8347(9) 0.5192(4) 0.2220(3) 0.0445(14) Uani 1 1 d U . .
H36 H 0.8376 0.4498 0.2180 0.053 Uiso 1 1 calc R . .
C37 C 0.6988(12) 0.5839(6) 0.1751(3) 0.071(2) Uani 1 1 d U . .
H37A H 0.6862 0.6517 0.1800 0.106 Uiso 1 1 calc R . .
H37B H 0.5816 0.5561 0.1881 0.106 Uiso 1 1 calc R . .
H37C H 0.7413 0.5854 0.1269 0.106 Uiso 1 1 calc R . .
C38 C 1.0277(10) 0.5525(6) 0.1976(4) 0.071(2) Uani 1 1 d U . .
H38A H 1.0556 0.5595 0.1479 0.106 Uiso 1 1 calc R . .
H38B H 1.1151 0.5023 0.2228 0.106 Uiso 1 1 calc R . .
H38C H 1.0345 0.6166 0.2066 0.106 Uiso 1 1 calc R . .
C39 C 0.9418(7) 0.4310(4) 0.3694(3) 0.0377(13) Uani 1 1 d U . .
H39 H 1.0588 0.4608 0.3505 0.045 Uiso 1 1 calc R . .
C40 C 0.9696(10) 0.3262(5) 0.3607(5) 0.074(2) Uani 1 1 d U . .
H40A H 1.0730 0.2895 0.3843 0.112 Uiso 1 1 calc R . .
H40B H 0.9928 0.3299 0.3114 0.112 Uiso 1 1 calc R . .
H40C H 0.8609 0.2918 0.3809 0.112 Uiso 1 1 calc R . .
C41 C 0.9102(10) 0.4316(7) 0.4462(4) 0.077(2) Uani 1 1 d U . .
H41A H 0.8030 0.3971 0.4688 0.115 Uiso 1 1 calc R . .
H41B H 0.8918 0.5006 0.4490 0.115 Uiso 1 1 calc R . .
H41C H 1.0157 0.3975 0.4694 0.115 Uiso 1 1 calc R . .
C42 C 0.5281(6) 0.4780(3) 0.3423(2) 0.0247(10) Uani 1 1 d U . .
H42 H 0.4504 0.5301 0.3114 0.030 Uiso 1 1 calc R . .
C43 C 0.4997(8) 0.3790(4) 0.3304(3) 0.0439(14) Uani 1 1 d U . .
H43A H 0.5672 0.3245 0.3617 0.066 Uiso 1 1 calc R . .
H43B H 0.5430 0.3800 0.2824 0.066 Uiso 1 1 calc R . .
H43C H 0.3708 0.3690 0.3395 0.066 Uiso 1 1 calc R . .
C44 C 0.4559(7) 0.4799(4) 0.4162(3) 0.0367(12) Uani 1 1 d U . .
H44A H 0.3251 0.4752 0.4234 0.055 Uiso 1 1 calc R . .
H44B H 0.4816 0.5423 0.4237 0.055 Uiso 1 1 calc R . .
H44C H 0.5149 0.4233 0.4490 0.055 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.745(5) . ?
S1 C22 1.748(4) . ?
S2 C3 1.745(5) . ?
S2 C2 1.752(4) . ?
S3 C13 1.743(5) . ?
S3 C12 1.753(4) . ?
Si1 C25A 1.67(3) . ?
Si1 C28 1.808(11) . ?
Si1 C24 1.833(5) . ?
Si1 C31 1.888(5) . ?
Si1 C25 1.955(13) . ?
Si1 C28A 2.001(17) . ?
Si2 C35 1.841(4) . ?
Si2 C36 1.877(6) . ?
Si2 C42 1.884(5) . ?
Si2 C39 1.895(5) . ?
C1 C2 1.358(6) . ?
C1 C13 1.451(6) . ?
C2 C12 1.455(6) . ?
C3 C4 1.373(6) . ?
C3 C11 1.448(6) . ?
C4 C34 1.426(6) . ?
C4 C5 1.485(6) . ?
C5 C6 1.375(7) . ?
C5 C10 1.422(6) . ?
C6 C7 1.388(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.433(6) . ?
C11 C12 1.369(6) . ?
C13 C14 1.367(6) . ?
C14 C22 1.445(6) . ?
C14 C15 1.468(5) . ?
C15 C16 1.387(6) . ?
C15 C20 1.409(7) . ?
C16 C17 1.402(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.398(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.391(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.483(6) . ?
C21 C22 1.365(6) . ?
C21 C23 1.401(7) . ?
C23 C24 1.223(7) . ?
C25 C26 1.531(12) . ?
C25 C27 1.533(15) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25A C27A 1.43(4) . ?
C25A C26A 1.58(4) . ?
C25A H25A 1.0000 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28 C29 1.500(18) . ?
C28 C30 1.520(17) . ?
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 . ?
C28A C30A 1.50(3) . ?
C28A C29A 1.55(2) . ?
C28A H28A 1.0000 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 C33 1.524(8) . ?
C31 C32 1.538(7) . ?
C31 H31 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 . ?
C34 C35 1.197(6) . ?
C36 C37 1.522(9) . ?
C36 C38 1.549(9) . ?
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 C40 1.521(8) . ?
C39 C41 1.546(9) . ?
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 1.526(6) . ?
C42 C44 1.529(7) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C22 89.8(2) . . ?
C3 S2 C2 89.9(2) . . ?
C13 S3 C12 90.8(2) . . ?
C25A Si1 C28 86.0(14) . . ?
C25A Si1 C24 110.3(10) . . ?
C28 Si1 C24 111.6(4) . . ?
C25A Si1 C31 123.5(11) . . ?
C28 Si1 C31 116.3(4) . . ?
C24 Si1 C31 107.7(2) . . ?
C25A Si1 C25 20.6(11) . . ?
C28 Si1 C25 105.8(6) . . ?
C24 Si1 C25 107.1(4) . . ?
C31 Si1 C25 108.0(4) . . ?
C25A Si1 C28A 108.6(15) . . ?
C28 Si1 C28A 22.6(5) . . ?
C24 Si1 C28A 102.2(5) . . ?
C31 Si1 C28A 102.2(6) . . ?
C25 Si1 C28A 128.3(8) . . ?
C35 Si2 C36 107.9(2) . . ?
C35 Si2 C42 106.9(2) . . ?
C36 Si2 C42 110.3(2) . . ?
C35 Si2 C39 107.3(2) . . ?
C36 Si2 C39 109.2(3) . . ?
C42 Si2 C39 114.9(2) . . ?
C2 C1 C13 112.7(4) . . ?
C2 C1 S1 134.7(3) . . ?
C13 C1 S1 112.6(3) . . ?
C1 C2 C12 113.1(4) . . ?
C1 C2 S2 135.1(4) . . ?
C12 C2 S2 111.7(3) . . ?
C4 C3 C11 110.5(4) . . ?
C4 C3 S2 135.7(3) . . ?
C11 C3 S2 113.8(3) . . ?
C3 C4 C34 127.3(4) . . ?
C3 C4 C5 106.5(4) . . ?
C34 C4 C5 125.9(4) . . ?
C6 C5 C10 121.2(4) . . ?
C6 C5 C4 130.6(4) . . ?
C10 C5 C4 108.2(4) . . ?
C5 C6 C7 118.1(4) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C8 C7 C6 121.8(5) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 118.8(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C10 C5 119.3(4) . . ?
C9 C10 C11 133.1(4) . . ?
C5 C10 C11 107.6(4) . . ?
C12 C11 C10 141.8(4) . . ?
C12 C11 C3 110.9(4) . . ?
C10 C11 C3 107.2(4) . . ?
C11 C12 C2 113.7(4) . . ?
C11 C12 S3 135.1(3) . . ?
C2 C12 S3 111.3(3) . . ?
C14 C13 C1 112.5(4) . . ?
C14 C13 S3 135.4(3) . . ?
C1 C13 S3 112.0(3) . . ?
C13 C14 C22 112.0(4) . . ?
C13 C14 C15 141.7(4) . . ?
C22 C14 C15 106.3(4) . . ?
C16 C15 C20 121.3(4) . . ?
C16 C15 C14 132.0(4) . . ?
C20 C15 C14 106.6(4) . . ?
C15 C16 C17 117.7(5) . . ?
C15 C16 H16A 121.2 . . ?
C17 C16 H16A 121.2 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 122.1(4) . . ?
C17 C18 H18A 118.9 . . ?
C19 C18 H18A 118.9 . . ?
C20 C19 C18 117.4(5) . . ?
C20 C19 H19A 121.3 . . ?
C18 C19 H19A 121.3 . . ?
C19 C20 C15 120.7(4) . . ?
C19 C20 C21 129.9(5) . . ?
C15 C20 C21 109.5(4) . . ?
C22 C21 C23 126.5(4) . . ?
C22 C21 C20 106.1(4) . . ?
C23 C21 C20 127.3(4) . . ?
C21 C22 C14 111.5(4) . . ?
C21 C22 S1 135.4(4) . . ?
C14 C22 S1 113.0(3) . . ?
C24 C23 C21 176.4(5) . . ?
C23 C24 Si1 173.6(4) . . ?
C26 C25 C27 111.3(9) . . ?
C26 C25 Si1 109.4(8) . . ?
C27 C25 Si1 113.3(6) . . ?
C26 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
Si1 C25 H25 107.5 . . ?
C27A C25A C26A 113(3) . . ?
C27A C25A Si1 106(2) . . ?
C26A C25A Si1 118(2) . . ?
C27A C25A H25A 106.1 . . ?
C26A C25A H25A 106.1 . . ?
Si1 C25A H25A 106.1 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C29 C28 C30 109.5(11) . . ?
C29 C28 Si1 109.9(8) . . ?
C30 C28 Si1 115.9(8) . . ?
C29 C28 H28 107.1 . . ?
C30 C28 H28 107.1 . . ?
Si1 C28 H28 107.1 . . ?
C30A C28A C29A 108.6(15) . . ?
C30A C28A Si1 113.3(14) . . ?
C29A C28A Si1 113.2(11) . . ?
C30A C28A H28A 107.1 . . ?
C29A C28A H28A 107.1 . . ?
Si1 C28A H28A 107.1 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C33 C31 C32 109.9(5) . . ?
C33 C31 Si1 114.5(4) . . ?
C32 C31 Si1 113.1(3) . . ?
C33 C31 H31 106.2 . . ?
C32 C31 H31 106.2 . . ?
Si1 C31 H31 106.2 . . ?
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 . . ?
C35 C34 C4 177.5(5) . . ?
C34 C35 Si2 177.3(4) . . ?
C37 C36 C38 111.3(6) . . ?
C37 C36 Si2 112.4(5) . . ?
C38 C36 Si2 111.5(4) . . ?
C37 C36 H36 107.1 . . ?
C38 C36 H36 107.1 . . ?
Si2 C36 H36 107.1 . . ?
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 . . ?
C40 C39 C41 112.6(6) . . ?
C40 C39 Si2 112.8(4) . . ?
C41 C39 Si2 113.4(4) . . ?
C40 C39 H39 105.7 . . ?
C41 C39 H39 105.7 . . ?
Si2 C39 H39 105.7 . . ?
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 C44 110.6(4) . . ?
C43 C42 Si2 113.6(3) . . ?
C44 C42 Si2 113.8(3) . . ?
C43 C42 H42 106.0 . . ?
C44 C42 H42 106.0 . . ?
Si2 C42 H42 106.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        62.38
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.153

_database_code_depnum_ccdc_archive 'CCDC 1004907'
