# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Fabrice Guyon'
_publ_contact_author_email       FABRICE.GUYON@UNIV-FCOMTE.FR

_publ_section_title              
;
Synthesis and reactivity of silylated tetrathiafulvalenes
;
loop_
_publ_author_name
'FABRICE GUYON'
'Narcis Avarvari'
C.Daschlein
"Aur\'elien Hameau"
'Michael Knorr'
'Carsten Strohmann'

# Attachment 'cif B803947J.txt'

data_2
_database_code_depnum_ccdc_archive 'CCDC 671046'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            TTF(SiPh2H)4
_chemical_melting_point          ?
_chemical_formula_moiety         C54H44S4Si4
_chemical_formula_sum            'C54 H44 S4 Si4'
_chemical_formula_weight         933.49

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.2738(14)
_cell_length_b                   10.9233(16)
_cell_length_c                   11.8812(15)
_cell_angle_alpha                98.430(16)
_cell_angle_beta                 94.867(16)
_cell_angle_gamma                107.326(16)
_cell_volume                     1247.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7933
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      25.8

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8236
_exptl_absorpt_correction_T_max  0.8414
_exptl_absorpt_process_details   
;
wingx software, R. H. Blessing, Acta Cryst. 1995, A51, 33-38
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  STOE-IPDS
_diffrn_measurement_method       'Rotation, Phi. incr. = 2.0'
_diffrn_detector_area_resol_mean 6.6
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12471
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         26.09
_reflns_number_total             4520
_reflns_number_gt                3198
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'EXPOSE [STOE-IPDS]'
_computing_cell_refinement       'SELECT, CELL [STOE-IPDS]'
_computing_data_reduction        'INTEGRATE [STOE-IPDS]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0556P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         4520
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.920
_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 0.11223(6) 0.06036(5) 0.35785(4) 0.05017(15) Uani 1 1 d . . .
Si1 Si 0.26651(6) -0.02881(6) 0.16501(4) 0.04471(15) Uani 1 1 d . . .
S2 S 0.01227(6) -0.19367(5) 0.42929(5) 0.05423(16) Uani 1 1 d . . .
Si2 Si 0.16633(7) -0.33313(6) 0.26757(5) 0.04972(17) Uani 1 1 d . . .
H1 H 0.208(2) -0.1177(18) 0.0668(15) 0.048(5) Uiso 1 1 d . . .
H2 H 0.212(2) -0.317(2) 0.1679(16) 0.057(6) Uiso 1 1 d . . .
C1 C 0.1579(2) -0.06876(19) 0.28236(15) 0.0428(5) Uani 1 1 d . . .
C2 C 0.1140(2) -0.1850(2) 0.31659(16) 0.0462(5) Uani 1 1 d . . .
C5 C 0.5129(3) -0.0892(2) 0.13113(18) 0.0582(6) Uani 1 1 d . . .
H5 H 0.4716 -0.1222 0.0556 0.070 Uiso 1 1 calc R . .
C16 C 0.3062(3) -0.3409(2) 0.3741(2) 0.0583(6) Uani 1 1 d . . .
C4 C 0.4427(2) -0.03433(19) 0.20857(16) 0.0459(5) Uani 1 1 d . . .
C22 C 0.0137(2) -0.4828(2) 0.24333(17) 0.0525(5) Uani 1 1 d . . .
C3 C 0.0262(2) -0.02725(19) 0.45690(16) 0.0438(5) Uani 1 1 d . . .
C27 C 0.0128(3) -0.5919(2) 0.2901(2) 0.0647(6) Uani 1 1 d . . .
H27 H 0.0884 -0.5889 0.3406 0.078 Uiso 1 1 calc R . .
C9 C 0.5089(2) 0.0155(2) 0.32097(18) 0.0558(6) Uani 1 1 d . . .
H9 H 0.4649 0.0532 0.3747 0.067 Uiso 1 1 calc R . .
C10 C 0.2689(2) 0.1356(2) 0.13598(16) 0.0494(5) Uani 1 1 d . . .
C11 C 0.3879(3) 0.2387(2) 0.1523(2) 0.0662(7) Uani 1 1 d . . .
H11 H 0.4701 0.2283 0.1816 0.079 Uiso 1 1 calc R . .
C25 C -0.2065(3) -0.7131(3) 0.1879(2) 0.0781(8) Uani 1 1 d . . .
H25 H -0.2793 -0.7905 0.1679 0.094 Uiso 1 1 calc R . .
C8 C 0.6384(3) 0.0093(2) 0.3531(2) 0.0687(7) Uani 1 1 d . . .
H8 H 0.6812 0.0429 0.4281 0.082 Uiso 1 1 calc R . .
C15 C 0.1488(3) 0.1566(3) 0.0919(2) 0.0677(7) Uani 1 1 d . . .
H15 H 0.0662 0.0886 0.0802 0.081 Uiso 1 1 calc R . .
C6 C 0.6424(3) -0.0959(3) 0.1640(2) 0.0738(7) Uani 1 1 d . . .
H6 H 0.6875 -0.1337 0.1112 0.089 Uiso 1 1 calc R . .
C17 C 0.2849(3) -0.3646(3) 0.4848(2) 0.0762(8) Uani 1 1 d . . .
H17 H 0.1973 -0.3785 0.5061 0.091 Uiso 1 1 calc R . .
C26 C -0.0976(3) -0.7049(2) 0.2634(2) 0.0738(7) Uani 1 1 d . . .
H26 H -0.0968 -0.7760 0.2977 0.089 Uiso 1 1 calc R . .
C21 C 0.4384(3) -0.3186(2) 0.3475(3) 0.0765(8) Uani 1 1 d . . .
H21 H 0.4566 -0.3021 0.2749 0.092 Uiso 1 1 calc R . .
C23 C -0.0998(3) -0.4930(3) 0.1696(3) 0.0912(10) Uani 1 1 d . . .
H23 H -0.1036 -0.4211 0.1377 0.109 Uiso 1 1 calc R . .
C13 C 0.2681(4) 0.3749(3) 0.0820(2) 0.0869(9) Uani 1 1 d . . .
H13 H 0.2683 0.4549 0.0639 0.104 Uiso 1 1 calc R . .
C7 C 0.7042(3) -0.0461(3) 0.2751(3) 0.0734(7) Uani 1 1 d . . .
H7 H 0.7916 -0.0500 0.2975 0.088 Uiso 1 1 calc R . .
C14 C 0.1491(4) 0.2746(3) 0.0652(2) 0.0835(9) Uani 1 1 d . . .
H14 H 0.0675 0.2857 0.0355 0.100 Uiso 1 1 calc R . .
C19 C 0.5194(4) -0.3444(3) 0.5335(3) 0.0961(11) Uani 1 1 d . . .
H19 H 0.5905 -0.3451 0.5871 0.115 Uiso 1 1 calc R . .
C12 C 0.3882(4) 0.3586(3) 0.1257(3) 0.0887(9) Uani 1 1 d . . .
H12 H 0.4699 0.4277 0.1376 0.106 Uiso 1 1 calc R . .
C20 C 0.5466(3) -0.3203(3) 0.4279(4) 0.0936(10) Uani 1 1 d . . .
H20 H 0.6353 -0.3052 0.4087 0.112 Uiso 1 1 calc R . .
C18 C 0.3900(4) -0.3677(3) 0.5628(3) 0.0906(10) Uani 1 1 d . . .
H18 H 0.3729 -0.3856 0.6353 0.109 Uiso 1 1 calc R . .
C24 C -0.2095(3) -0.6073(3) 0.1410(3) 0.1025(12) Uani 1 1 d . . .
H24 H -0.2851 -0.6118 0.0897 0.123 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0573(4) 0.0462(3) 0.0575(3) 0.0154(2) 0.0245(2) 0.0245(3)
Si1 0.0486(4) 0.0488(3) 0.0400(3) 0.0084(2) 0.0113(2) 0.0185(3)
S2 0.0610(4) 0.0469(3) 0.0636(3) 0.0165(2) 0.0283(3) 0.0216(3)
Si2 0.0565(4) 0.0401(3) 0.0542(3) 0.0054(2) 0.0155(3) 0.0170(3)
C1 0.0423(12) 0.0448(11) 0.0440(10) 0.0065(8) 0.0087(9) 0.0178(9)
C2 0.0462(13) 0.0467(11) 0.0475(11) 0.0077(9) 0.0130(9) 0.0160(9)
C5 0.0574(16) 0.0740(16) 0.0512(12) 0.0155(11) 0.0170(10) 0.0282(12)
C16 0.0616(17) 0.0380(11) 0.0758(15) 0.0018(10) 0.0109(12) 0.0203(10)
C4 0.0489(13) 0.0428(11) 0.0484(11) 0.0132(9) 0.0145(9) 0.0138(9)
C22 0.0613(15) 0.0463(12) 0.0500(11) 0.0081(9) 0.0109(10) 0.0164(10)
C3 0.0400(12) 0.0488(12) 0.0474(10) 0.0107(9) 0.0101(9) 0.0191(9)
C27 0.0636(17) 0.0532(14) 0.0800(15) 0.0199(12) 0.0089(13) 0.0188(12)
C9 0.0614(16) 0.0495(13) 0.0550(12) 0.0083(10) 0.0088(11) 0.0156(11)
C10 0.0608(15) 0.0555(13) 0.0389(10) 0.0132(9) 0.0134(9) 0.0247(11)
C11 0.0735(18) 0.0588(15) 0.0664(14) 0.0147(12) 0.0001(13) 0.0218(13)
C25 0.077(2) 0.0608(16) 0.0830(17) 0.0163(13) 0.0107(15) -0.0004(13)
C8 0.0629(18) 0.0615(15) 0.0699(15) 0.0163(12) -0.0084(13) 0.0048(12)
C15 0.0678(18) 0.0812(18) 0.0659(14) 0.0254(13) 0.0152(12) 0.0334(14)
C6 0.0630(18) 0.095(2) 0.0814(17) 0.0291(15) 0.0311(14) 0.0388(15)
C17 0.089(2) 0.0792(18) 0.0678(16) 0.0012(13) 0.0095(14) 0.0441(16)
C26 0.0713(19) 0.0565(15) 0.0964(18) 0.0288(14) 0.0158(15) 0.0158(13)
C21 0.069(2) 0.0543(15) 0.109(2) 0.0260(14) 0.0123(16) 0.0174(13)
C23 0.089(2) 0.0718(18) 0.100(2) 0.0435(16) -0.0185(17) 0.0009(15)
C13 0.127(3) 0.0697(19) 0.0862(19) 0.0312(15) 0.0206(19) 0.054(2)
C7 0.0440(16) 0.0791(18) 0.100(2) 0.0363(16) 0.0076(15) 0.0157(13)
C14 0.096(2) 0.099(2) 0.0846(18) 0.0402(17) 0.0203(16) 0.059(2)
C19 0.107(3) 0.0688(19) 0.107(2) 0.0031(18) -0.022(2) 0.0354(18)
C12 0.106(2) 0.0569(16) 0.097(2) 0.0193(15) 0.0049(18) 0.0164(16)
C20 0.0594(19) 0.0679(19) 0.154(3) 0.029(2) 0.002(2) 0.0194(14)
C18 0.115(3) 0.091(2) 0.0712(17) -0.0009(15) -0.0044(18) 0.051(2)
C24 0.085(2) 0.095(2) 0.105(2) 0.0405(19) -0.0289(19) -0.0039(18)

_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 C3 1.756(2) . ?
S1 C1 1.763(2) . ?
Si1 C4 1.861(2) . ?
Si1 C10 1.872(2) . ?
Si1 C1 1.880(2) . ?
Si1 H1 1.366(18) . ?
S2 C3 1.759(2) . ?
S2 C2 1.764(2) . ?
Si2 C16 1.863(2) . ?
Si2 C22 1.864(2) . ?
Si2 C2 1.881(2) . ?
Si2 H2 1.33(2) . ?
C1 C2 1.350(3) . ?
C5 C6 1.381(3) . ?
C5 C4 1.391(3) . ?
C5 H5 0.9300 . ?
C16 C21 1.380(4) . ?
C16 C17 1.399(3) . ?
C4 C9 1.398(3) . ?
C22 C23 1.364(3) . ?
C22 C27 1.385(3) . ?
C3 C3 1.342(4) 2_556 ?
C27 C26 1.379(3) . ?
C27 H27 0.9300 . ?
C9 C8 1.376(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(3) . ?
C10 C15 1.394(3) . ?
C11 C12 1.391(3) . ?
C11 H11 0.9300 . ?
C25 C26 1.346(4) . ?
C25 C24 1.362(4) . ?
C25 H25 0.9300 . ?
C8 C7 1.366(4) . ?
C8 H8 0.9300 . ?
C15 C14 1.371(4) . ?
C15 H15 0.9300 . ?
C6 C7 1.373(4) . ?
C6 H6 0.9300 . ?
C17 C18 1.374(4) . ?
C17 H17 0.9300 . ?
C26 H26 0.9300 . ?
C21 C20 1.409(4) . ?
C21 H21 0.9300 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9300 . ?
C13 C14 1.354(4) . ?
C13 C12 1.368(4) . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
C19 C20 1.354(5) . ?
C19 C18 1.363(5) . ?
C19 H19 0.9300 . ?
C12 H12 0.9300 . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C24 H24 0.9300 . ?

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
C3 S1 C1 96.57(9) . . ?
C4 Si1 C10 111.88(10) . . ?
C4 Si1 C1 109.66(9) . . ?
C10 Si1 C1 108.51(9) . . ?
C4 Si1 H1 109.6(8) . . ?
C10 Si1 H1 107.9(8) . . ?
C1 Si1 H1 109.3(8) . . ?
C3 S2 C2 96.45(10) . . ?
C16 Si2 C22 112.27(10) . . ?
C16 Si2 C2 109.75(9) . . ?
C22 Si2 C2 110.08(10) . . ?
C16 Si2 H2 110.4(9) . . ?
C22 Si2 H2 108.8(9) . . ?
C2 Si2 H2 105.3(9) . . ?
C2 C1 S1 116.71(16) . . ?
C2 C1 Si1 126.82(16) . . ?
S1 C1 Si1 116.44(11) . . ?
C1 C2 S2 116.68(16) . . ?
C1 C2 Si2 126.45(16) . . ?
S2 C2 Si2 116.51(11) . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C21 C16 C17 116.8(2) . . ?
C21 C16 Si2 120.5(2) . . ?
C17 C16 Si2 122.6(2) . . ?
C5 C4 C9 117.5(2) . . ?
C5 C4 Si1 121.38(15) . . ?
C9 C4 Si1 121.11(17) . . ?
C23 C22 C27 116.6(2) . . ?
C23 C22 Si2 120.34(17) . . ?
C27 C22 Si2 122.80(18) . . ?
C3 C3 S1 123.1(2) 2_556 . ?
C3 C3 S2 123.7(2) 2_556 . ?
S1 C3 S2 113.23(11) . . ?
C26 C27 C22 121.5(2) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
C8 C9 C4 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
C11 C10 C15 117.1(2) . . ?
C11 C10 Si1 122.14(18) . . ?
C15 C10 Si1 120.75(18) . . ?
C10 C11 C12 121.2(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C14 C15 C10 121.8(3) . . ?
C14 C15 H15 119.1 . . ?
C10 C15 H15 119.1 . . ?
C7 C6 C5 119.4(2) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C25 C26 C27 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C16 C21 C20 121.5(3) . . ?
C16 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C22 C23 C24 121.9(2) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C19 C20 C21 118.9(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.912
_diffrn_reflns_theta_full        26.09
_diffrn_measured_fraction_theta_full 0.912
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.045

#===END

data_7
_database_code_depnum_ccdc_archive 'CCDC 671047'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            trans-Ph2TTF(SiPh2H)2
_chemical_melting_point          ?
_chemical_formula_moiety         C42H32S4Si2
_chemical_formula_sum            'C42 H32 S4 Si2'
_chemical_formula_weight         721.10

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   17.299(4)
_cell_length_b                   5.9428(11)
_cell_length_c                   19.486(4)
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 112.20(2)
_cell_angle_gamma                90.00(2)
_cell_volume                     1854.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1864
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      20.75

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9133
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_process_details   
;
wingx software, R. H. Blessing, Acta Cryst. 1995, A51, 33-38
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  STOE-IPDS
_diffrn_measurement_method       'Oscillation, Phi. incr. = 1.2'
_diffrn_detector_area_resol_mean 6.6
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17393
_diffrn_reflns_av_R_equivalents  0.4432
_diffrn_reflns_av_sigmaI/netI    0.4762
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         26.04
_reflns_number_total             3612
_reflns_number_gt                798
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'EXPOSE [STOE-IPDS]'
_computing_cell_refinement       'SELECT, CELL [STOE-IPDS]'
_computing_data_reduction        'INTEGRATE [STOE-IPDS]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         3612
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2775
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   0.615
_refine_ls_restrained_S_all      0.615
_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 0.50035(12) 0.7333(4) 0.42274(10) 0.0629(7) Uani 1 1 d . . .
Si1 Si 0.22260(13) 0.6610(4) 0.34933(11) 0.0492(7) Uani 1 1 d . . .
S2 S 0.36554(12) 0.9362(4) 0.45924(11) 0.0662(7) Uani 1 1 d . . .
H1 H 0.214(3) 0.428(9) 0.338(2) 0.025(14) Uiso 1 1 d . . .
C15 C 0.1863(5) 1.0262(14) 0.2457(4) 0.055(2) Uani 1 1 d . . .
H15 H 0.2416 1.0695 0.2701 0.066 Uiso 1 1 calc R . .
C3 C 0.3972(4) 0.6502(12) 0.3685(3) 0.044(2) Uani 1 1 d . . .
C1 C 0.4732(4) 0.9321(13) 0.4755(3) 0.053(2) Uani 1 1 d . . .
C4 C 0.3889(4) 0.4917(12) 0.3083(4) 0.044(2) Uani 1 1 d . . .
C16 C 0.1866(4) 0.7171(15) 0.4264(3) 0.0456(19) Uani 1 1 d . . .
C2 C 0.3353(4) 0.7446(13) 0.3858(3) 0.047(2) Uani 1 1 d . . .
C10 C 0.1579(4) 0.8287(14) 0.2676(3) 0.047(2) Uani 1 1 d . . .
C6 C 0.3306(5) 0.3873(16) 0.1804(4) 0.066(3) Uani 1 1 d . . .
H6 H 0.2948 0.4189 0.1320 0.080 Uiso 1 1 calc R . .
C21 C 0.1457(5) 0.9122(16) 0.4310(4) 0.063(2) Uani 1 1 d . . .
H21 H 0.1337 1.0185 0.3934 0.075 Uiso 1 1 calc R . .
C5 C 0.3357(4) 0.5353(14) 0.2364(4) 0.058(2) Uani 1 1 d . . .
H5 H 0.3031 0.6649 0.2257 0.069 Uiso 1 1 calc R . .
C19 C 0.1380(6) 0.797(2) 0.5454(5) 0.086(3) Uani 1 1 d . . .
H19 H 0.1206 0.8213 0.5845 0.103 Uiso 1 1 calc R . .
C20 C 0.1221(5) 0.9541(16) 0.4898(5) 0.076(3) Uani 1 1 d . . .
H20 H 0.0955 1.0883 0.4920 0.091 Uiso 1 1 calc R . .
C11 C 0.0753(4) 0.7633(15) 0.2262(4) 0.061(2) Uani 1 1 d . . .
H11 H 0.0555 0.6287 0.2376 0.073 Uiso 1 1 calc R . .
C9 C 0.4375(4) 0.2979(14) 0.3223(4) 0.058(2) Uani 1 1 d . . .
H9 H 0.4739 0.2671 0.3704 0.070 Uiso 1 1 calc R . .
C12 C 0.0233(5) 0.8929(18) 0.1693(4) 0.072(3) Uani 1 1 d . . .
H12 H -0.0317 0.8490 0.1431 0.086 Uiso 1 1 calc R . .
C14 C 0.1348(6) 1.1565(14) 0.1893(5) 0.070(3) Uani 1 1 d . . .
H14 H 0.1544 1.2896 0.1767 0.084 Uiso 1 1 calc R . .
C7 C 0.3775(5) 0.1939(16) 0.1949(5) 0.065(2) Uani 1 1 d . . .
H7 H 0.3717 0.0935 0.1567 0.078 Uiso 1 1 calc R . .
C13 C 0.0539(6) 1.0897(19) 0.1515(4) 0.077(3) Uani 1 1 d . . .
H13 H 0.0189 1.1789 0.1131 0.092 Uiso 1 1 calc R . .
C8 C 0.4327(5) 0.1475(14) 0.2650(5) 0.068(2) Uani 1 1 d . . .
H8 H 0.4662 0.0198 0.2746 0.081 Uiso 1 1 calc R . .
C18 C 0.1802(7) 0.603(2) 0.5419(5) 0.098(3) Uani 1 1 d . . .
H18 H 0.1935 0.4981 0.5799 0.118 Uiso 1 1 calc R . .
C17 C 0.2022(5) 0.5665(15) 0.4838(5) 0.077(3) Uani 1 1 d . . .
H17 H 0.2293 0.4326 0.4822 0.092 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0399(11) 0.086(2) 0.0620(12) -0.0182(12) 0.0182(9) 0.0000(12)
Si1 0.0440(13) 0.0567(19) 0.0469(12) -0.0053(11) 0.0173(10) -0.0036(12)
S2 0.0409(11) 0.090(2) 0.0657(13) -0.0310(12) 0.0185(10) -0.0063(12)
C15 0.052(5) 0.054(6) 0.056(5) 0.001(4) 0.015(4) 0.008(5)
C3 0.044(4) 0.046(6) 0.036(4) -0.001(4) 0.008(4) 0.001(4)
C1 0.034(5) 0.076(7) 0.048(5) -0.010(4) 0.017(4) -0.005(4)
C4 0.046(5) 0.043(6) 0.049(5) -0.003(4) 0.024(4) 0.003(4)
C16 0.036(4) 0.053(6) 0.047(4) -0.004(4) 0.015(3) -0.013(4)
C2 0.046(5) 0.049(6) 0.041(4) -0.011(4) 0.010(3) 0.001(4)
C10 0.048(5) 0.053(6) 0.037(4) -0.006(4) 0.011(4) 0.006(4)
C6 0.059(6) 0.086(8) 0.053(5) -0.016(5) 0.020(4) 0.000(6)
C21 0.055(5) 0.079(8) 0.053(5) -0.001(5) 0.019(4) -0.007(5)
C5 0.052(5) 0.068(7) 0.050(5) -0.004(5) 0.017(4) 0.013(5)
C19 0.083(7) 0.131(11) 0.055(6) -0.013(7) 0.039(5) -0.038(8)
C20 0.084(7) 0.080(8) 0.075(6) -0.027(6) 0.043(5) -0.011(6)
C11 0.042(4) 0.090(7) 0.048(4) -0.004(5) 0.014(4) -0.011(5)
C9 0.058(5) 0.059(7) 0.062(5) 0.017(5) 0.027(4) 0.010(5)
C12 0.053(6) 0.098(9) 0.057(5) -0.012(6) 0.012(5) 0.003(6)
C14 0.083(7) 0.058(7) 0.071(5) -0.005(5) 0.031(5) 0.006(6)
C7 0.065(6) 0.069(8) 0.074(6) -0.026(5) 0.043(5) -0.016(5)
C13 0.070(7) 0.086(9) 0.059(6) 0.011(6) 0.006(5) 0.038(6)
C8 0.073(6) 0.055(7) 0.090(6) -0.010(6) 0.047(5) 0.001(5)
C18 0.119(9) 0.103(11) 0.081(7) 0.019(7) 0.047(7) -0.003(8)
C17 0.094(7) 0.076(7) 0.071(6) 0.025(6) 0.043(5) 0.012(6)

_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 1.743(7) . ?
S1 C3 1.766(7) . ?
Si1 C10 1.854(7) . ?
Si1 C16 1.860(7) . ?
Si1 C2 1.873(7) . ?
Si1 H1 1.40(5) . ?
S2 C2 1.747(7) . ?
S2 C1 1.767(6) . ?
C15 C14 1.364(9) . ?
C15 C10 1.400(10) . ?
C15 H15 0.9300 . ?
C3 C2 1.360(9) . ?
C3 C4 1.467(9) . ?
C1 C1 1.324(12) 3_676 ?
C4 C5 1.379(8) . ?
C4 C9 1.391(9) . ?
C16 C17 1.378(9) . ?
C16 C21 1.379(10) . ?
C10 C11 1.403(8) . ?
C6 C7 1.374(10) . ?
C6 C5 1.379(10) . ?
C6 H6 0.9300 . ?
C21 C20 1.376(11) . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C19 C20 1.376(12) . ?
C19 C18 1.378(12) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C11 C12 1.371(10) . ?
C11 H11 0.9300 . ?
C9 C8 1.407(10) . ?
C9 H9 0.9300 . ?
C12 C13 1.381(11) . ?
C12 H12 0.9300 . ?
C14 C13 1.371(11) . ?
C14 H14 0.9300 . ?
C7 C8 1.366(9) . ?
C7 H7 0.9300 . ?
C13 H13 0.9300 . ?
C8 H8 0.9300 . ?
C18 C17 1.341(12) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?

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 C3 96.1(3) . . ?
C10 Si1 C16 108.6(3) . . ?
C10 Si1 C2 112.8(4) . . ?
C16 Si1 C2 105.3(3) . . ?
C10 Si1 H1 113.6(17) . . ?
C16 Si1 H1 105.1(19) . . ?
C2 Si1 H1 110.7(19) . . ?
C2 S2 C1 96.1(3) . . ?
C14 C15 C10 121.6(7) . . ?
C14 C15 H15 119.2 . . ?
C10 C15 H15 119.2 . . ?
C2 C3 C4 127.9(6) . . ?
C2 C3 S1 116.6(5) . . ?
C4 C3 S1 115.5(5) . . ?
C1 C1 S1 124.5(7) 3_676 . ?
C1 C1 S2 121.7(7) 3_676 . ?
S1 C1 S2 113.8(3) . . ?
C5 C4 C9 118.4(7) . . ?
C5 C4 C3 121.1(7) . . ?
C9 C4 C3 120.4(6) . . ?
C17 C16 C21 116.1(8) . . ?
C17 C16 Si1 121.1(7) . . ?
C21 C16 Si1 122.7(6) . . ?
C3 C2 S2 116.9(5) . . ?
C3 C2 Si1 127.0(5) . . ?
S2 C2 Si1 115.5(4) . . ?
C15 C10 C11 117.1(7) . . ?
C15 C10 Si1 123.0(6) . . ?
C11 C10 Si1 119.9(7) . . ?
C7 C6 C5 120.9(7) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C20 C21 C16 121.8(8) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
C4 C5 C6 120.2(8) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C20 C19 C18 118.6(9) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C21 119.9(9) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C12 C11 C10 121.6(8) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C4 C9 C8 121.4(7) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C12 C13 118.8(8) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C15 C14 C13 119.5(9) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C8 C7 C6 120.7(7) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C14 C13 C12 121.4(8) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C7 C8 C9 118.3(8) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C17 C18 C19 120.2(10) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C17 C16 123.2(9) . . ?
C18 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        26.04
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.045

#===END

data_au020606
_database_code_depnum_ccdc_archive 'CCDC 680221'

_audit_creation_date             2008-02-20T19:20:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C16 H18 S8 Si2'
_chemical_formula_weight         522.96

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9799(16)
_cell_length_b                   8.5086(17)
_cell_length_c                   16.715(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.12(3)
_cell_angle_gamma                90
_cell_volume                     1133.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needles
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT in IPDS (Stoe & Cie, 1999)'
_exptl_absorpt_correction_T_min  0.5978
_exptl_absorpt_correction_T_max  0.8793

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'phi scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_number            8329
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_reflns_number_total             1974
_reflns_number_gt                1263
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Expose in IPDS (Stoe & Cie, 1999)'
_computing_cell_refinement       'Cell in IPDS (Stoe & Cie, 1999)'
_computing_data_reduction        'Integrate in IPDS (Stoe & Cie, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Schakal99 (Keller, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1974
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.102

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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
C1 C 0.9783(6) 0.0736(6) 0.6421(3) 0.0251(11) Uani 1 1 d . . .
C2 C 1.0428(7) -0.0107(6) 0.7046(3) 0.0287(12) Uani 1 1 d . . .
H2 H 1.1456 -0.0658 0.7008 0.034 Uiso 1 1 calc R . .
C3 C 0.7691(6) 0.0990(6) 0.7562(3) 0.0245(11) Uani 1 1 d . . .
C4 C 0.6343(7) 0.1334(6) 0.7983(3) 0.0254(12) Uani 1 1 d . . .
C5 C 0.3463(9) 0.2179(9) 0.8398(4) 0.0544(19) Uani 1 1 d . . .
H5 H 0.2368 0.2613 0.8408 0.065 Uiso 1 1 calc R . .
C6 C 0.4068(9) 0.1283(9) 0.8984(4) 0.059(2) Uani 1 1 d . . .
H6 H 0.3406 0.102 0.942 0.071 Uiso 1 1 calc R . .
C7 C 1.0246(8) 0.2925(6) 0.5046(3) 0.0311(13) Uani 1 1 d . . .
H7A H 1.0964 0.3678 0.5348 0.047 Uiso 1 1 calc R . .
H7B H 0.9065 0.318 0.5115 0.047 Uiso 1 1 calc R . .
H7C H 1.0473 0.2984 0.4476 0.047 Uiso 1 1 calc R . .
C8 C 1.2977(7) 0.0464(7) 0.5543(3) 0.0349(14) Uani 1 1 d . . .
H8A H 1.3508 0.0702 0.5043 0.052 Uiso 1 1 calc R . .
H8B H 1.3137 -0.0651 0.5674 0.052 Uiso 1 1 calc R . .
H8C H 1.3488 0.1109 0.5977 0.052 Uiso 1 1 calc R . .
S1 S 0.78847(18) 0.17009(17) 0.65862(7) 0.0299(4) Uani 1 1 d . . .
S2 S 0.93597(19) -0.01740(18) 0.79241(7) 0.0340(4) Uani 1 1 d . . .
S3 S 0.4707(2) 0.25422(19) 0.76136(8) 0.0386(4) Uani 1 1 d . . .
S4 S 0.60867(19) 0.05957(18) 0.89417(8) 0.0363(4) Uani 1 1 d . . .
Si1 Si 1.06964(18) 0.09007(16) 0.54233(8) 0.0222(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.021(3) 0.030(3) 0.026(3) -0.007(2) 0.006(2) 0.000(2)
C2 0.028(3) 0.035(3) 0.023(3) 0.001(2) 0.007(2) 0.003(2)
C3 0.023(3) 0.028(3) 0.022(2) 0.000(2) 0.003(2) -0.002(2)
C4 0.028(3) 0.031(3) 0.018(2) 0.001(2) -0.002(2) -0.002(2)
C5 0.041(4) 0.076(5) 0.048(4) 0.015(4) 0.023(3) 0.018(4)
C6 0.043(4) 0.084(6) 0.054(4) 0.028(4) 0.026(3) 0.030(4)
C7 0.043(4) 0.024(3) 0.028(3) 0.000(2) 0.011(2) 0.001(2)
C8 0.025(3) 0.051(4) 0.028(3) -0.001(2) 0.005(2) 0.002(3)
S1 0.0299(8) 0.0382(8) 0.0224(7) 0.0056(5) 0.0077(5) 0.0086(6)
S2 0.0319(9) 0.0495(9) 0.0211(7) 0.0081(6) 0.0067(5) 0.0120(7)
S3 0.0352(9) 0.0518(10) 0.0295(7) 0.0065(6) 0.0076(6) 0.0155(7)
S4 0.0345(9) 0.0515(10) 0.0238(7) 0.0075(6) 0.0094(6) 0.0092(7)
Si1 0.0235(8) 0.0247(7) 0.0189(7) -0.0005(6) 0.0052(5) 0.0002(6)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
C1 C2 1.346(7) . ?
C1 S1 1.758(5) . ?
C1 Si1 1.862(5) . ?
C2 S2 1.738(5) . ?
C2 H2 0.95 . ?
C3 C4 1.349(7) . ?
C3 S2 1.741(5) . ?
C3 S1 1.754(5) . ?
C4 S4 1.744(5) . ?
C4 S3 1.748(5) . ?
C5 C6 1.312(9) . ?
C5 S3 1.715(6) . ?
C5 H5 0.95 . ?
C6 S4 1.719(7) . ?
C6 H6 0.95 . ?
C7 Si1 1.863(5) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 Si1 1.857(6) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
Si1 Si1 2.327(3) 3_756 ?

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
C2 C1 S1 115.1(4) . . ?
C2 C1 Si1 125.7(4) . . ?
S1 C1 Si1 119.2(3) . . ?
C1 C2 S2 119.2(4) . . ?
C1 C2 H2 120.4 . . ?
S2 C2 H2 120.4 . . ?
C4 C3 S2 123.9(4) . . ?
C4 C3 S1 121.5(4) . . ?
S2 C3 S1 114.5(3) . . ?
C3 C4 S4 122.5(4) . . ?
C3 C4 S3 123.0(4) . . ?
S4 C4 S3 114.4(3) . . ?
C6 C5 S3 118.1(6) . . ?
C6 C5 H5 121 . . ?
S3 C5 H5 121 . . ?
C5 C6 S4 118.3(5) . . ?
C5 C6 H6 120.8 . . ?
S4 C6 H6 120.8 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 S1 C1 96.0(2) . . ?
C2 S2 C3 95.1(2) . . ?
C5 S3 C4 94.4(3) . . ?
C6 S4 C4 94.1(3) . . ?
C8 Si1 C1 108.5(2) . . ?
C8 Si1 C7 113.1(3) . . ?
C1 Si1 C7 107.2(2) . . ?
C8 Si1 Si1 111.5(2) . 3_756 ?
C1 Si1 Si1 107.34(18) . 3_756 ?
C7 Si1 Si1 109.0(2) . 3_756 ?

#===END

data_au250506
_database_code_depnum_ccdc_archive 'CCDC 680222'

_audit_creation_date             2008-02-20T19:17:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C28 H40 S4 Si4'
_chemical_formula_weight         617.2

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.0210(16)
_cell_length_b                   18.440(4)
_cell_length_c                   23.144(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3423.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       blocks
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT in IPDS (Stoe & Cie, 1999)'
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_T_max  0.7051

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'phi scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_number            34993
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_full        27
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_reflns_number_total             3634
_reflns_number_gt                3195
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Expose in IPDS (Stoe & Cie, 1999)'
_computing_cell_refinement       'Cell in IPDS (Stoe & Cie, 1999)'
_computing_data_reduction        'Integrate in IPDS (Stoe & Cie, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Schakal99 (Keller, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1142P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3634
_refine_ls_number_parameters     168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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
C1 C 0.9377(2) 0.01051(9) 0.48297(9) 0.0278(4) Uani 1 1 d . . .
C2 C 0.7126(2) 0.08818(9) 0.42846(8) 0.0246(4) Uani 1 1 d . . .
C3 C 0.6707(2) 0.01842(9) 0.41951(8) 0.0244(4) Uani 1 1 d . . .
C4 C 0.5275(2) -0.00888(9) 0.38546(8) 0.0258(4) Uani 1 1 d . . .
C5 C 0.5259(3) 0.00107(10) 0.32614(9) 0.0336(4) Uani 1 1 d . . .
H5 H 0.6172 0.0244 0.3077 0.04 Uiso 1 1 calc R . .
C6 C 0.3913(3) -0.02291(12) 0.29354(10) 0.0392(5) Uani 1 1 d . . .
H6 H 0.39 -0.0158 0.2529 0.047 Uiso 1 1 calc R . .
C7 C 0.2592(3) -0.05712(13) 0.32058(11) 0.0417(5) Uani 1 1 d . . .
H7 H 0.1664 -0.0733 0.2985 0.05 Uiso 1 1 calc R . .
C8 C 0.2620(3) -0.06777(14) 0.37924(12) 0.0441(6) Uani 1 1 d . . .
H8 H 0.1712 -0.0915 0.3976 0.053 Uiso 1 1 calc R . .
C9 C 0.3964(2) -0.04422(12) 0.41199(10) 0.0349(5) Uani 1 1 d . . .
H9 H 0.3982 -0.0524 0.4525 0.042 Uiso 1 1 calc R . .
C10 C 0.3728(3) 0.15663(12) 0.39643(11) 0.0386(5) Uani 1 1 d . . .
H10A H 0.3598 0.1255 0.3624 0.058 Uiso 1 1 calc R . .
H10B H 0.3149 0.2027 0.3899 0.058 Uiso 1 1 calc R . .
H10C H 0.3249 0.1324 0.4303 0.058 Uiso 1 1 calc R . .
C11 C 0.6170(3) 0.23403(12) 0.47418(11) 0.0415(5) Uani 1 1 d . . .
H11A H 0.5534 0.2787 0.4679 0.062 Uiso 1 1 calc R . .
H11B H 0.7346 0.246 0.4805 0.062 Uiso 1 1 calc R . .
H11C H 0.5731 0.2086 0.5081 0.062 Uiso 1 1 calc R . .
C12 C 0.9411(3) 0.26348(17) 0.35621(13) 0.0570(7) Uani 1 1 d . . .
H12A H 1.009 0.2216 0.3675 0.085 Uiso 1 1 calc R . .
H12B H 0.9284 0.2962 0.3893 0.085 Uiso 1 1 calc R . .
H12C H 0.9959 0.2893 0.3245 0.085 Uiso 1 1 calc R . .
C13 C 0.6055(3) 0.31244(13) 0.31063(12) 0.0501(6) Uani 1 1 d . . .
H13A H 0.605 0.3478 0.3422 0.075 Uiso 1 1 calc R . .
H13B H 0.4909 0.2972 0.3023 0.075 Uiso 1 1 calc R . .
H13C H 0.6542 0.3346 0.276 0.075 Uiso 1 1 calc R . .
C14 C 0.7545(3) 0.17010(14) 0.26857(12) 0.0503(6) Uani 1 1 d . . .
H14A H 0.8042 0.1969 0.2363 0.075 Uiso 1 1 calc R . .
H14B H 0.6445 0.1519 0.2572 0.075 Uiso 1 1 calc R . .
H14C H 0.8266 0.1292 0.2789 0.075 Uiso 1 1 calc R . .
S1 S 0.89724(6) 0.10200(2) 0.46754(2) 0.03254(18) Uani 1 1 d . . .
S2 S 0.79825(6) -0.04942(2) 0.44970(2) 0.03223(18) Uani 1 1 d . . .
Si1 Si 0.59768(6) 0.17428(3) 0.40919(2) 0.02497(17) Uani 1 1 d . . .
Si2 Si 0.73190(7) 0.23174(3) 0.33220(3) 0.03112(18) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0258(8) 0.0215(8) 0.0360(11) -0.0012(7) -0.0061(7) 0.0016(7)
C2 0.0236(8) 0.0254(8) 0.0250(10) 0.0010(7) -0.0042(6) 0.0001(6)
C3 0.0232(8) 0.0246(8) 0.0255(10) 0.0010(6) -0.0036(7) 0.0009(6)
C4 0.0237(9) 0.0220(8) 0.0317(11) -0.0016(6) -0.0053(7) 0.0020(6)
C5 0.0333(11) 0.0366(10) 0.0309(12) 0.0003(8) -0.0019(8) -0.0054(8)
C6 0.0434(12) 0.0440(12) 0.0303(12) -0.0030(8) -0.0104(8) -0.0022(9)
C7 0.0321(10) 0.0457(12) 0.0472(15) -0.0072(10) -0.0146(9) -0.0049(8)
C8 0.0318(11) 0.0516(13) 0.0489(15) -0.0023(11) -0.0021(9) -0.0147(9)
C9 0.0318(10) 0.0399(11) 0.0331(13) 0.0016(8) -0.0042(8) -0.0068(8)
C10 0.0274(9) 0.0429(11) 0.0455(13) 0.0030(9) -0.0010(8) 0.0070(8)
C11 0.0474(12) 0.0365(11) 0.0406(13) -0.0075(9) -0.0009(9) 0.0108(9)
C12 0.0433(13) 0.0755(18) 0.0522(17) 0.0107(12) -0.0009(11) -0.0183(13)
C13 0.0679(16) 0.0358(11) 0.0466(15) 0.0090(10) -0.0069(11) 0.0083(10)
C14 0.0594(15) 0.0480(13) 0.0436(16) -0.0065(10) 0.0187(11) -0.0035(10)
S1 0.0301(3) 0.0199(3) 0.0477(4) 0.00160(18) -0.0169(2) -0.00068(15)
S2 0.0305(3) 0.0199(3) 0.0463(4) -0.00084(17) -0.0156(2) 0.00070(16)
Si1 0.0247(3) 0.0246(3) 0.0257(3) 0.00128(18) -0.00045(17) 0.00515(17)
Si2 0.0339(3) 0.0299(3) 0.0295(4) 0.0043(2) 0.0006(2) 0.0011(2)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
C1 C1 1.332(4) 5_756 ?
C1 S2 1.7503(18) . ?
C1 S1 1.7546(17) . ?
C2 C3 1.346(2) . ?
C2 S1 1.7542(18) . ?
C2 Si1 1.8890(18) . ?
C3 C4 1.481(2) . ?
C3 S2 1.7603(17) . ?
C4 C9 1.381(3) . ?
C4 C5 1.385(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.95 . ?
C6 C7 1.383(3) . ?
C6 H6 0.95 . ?
C7 C8 1.372(4) . ?
C7 H7 0.95 . ?
C8 C9 1.388(3) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 Si1 1.857(2) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 Si1 1.871(2) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 Si2 1.862(3) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 Si2 1.869(2) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 Si2 1.869(3) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
Si1 Si2 2.3360(8) . ?

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 C1 S2 123.82(18) 5_756 . ?
C1 C1 S1 122.62(19) 5_756 . ?
S2 C1 S1 113.56(10) . . ?
C3 C2 S1 115.38(13) . . ?
C3 C2 Si1 130.21(14) . . ?
S1 C2 Si1 114.31(9) . . ?
C2 C3 C4 126.87(16) . . ?
C2 C3 S2 118.26(13) . . ?
C4 C3 S2 114.87(12) . . ?
C9 C4 C5 119.73(17) . . ?
C9 C4 C3 120.93(18) . . ?
C5 C4 C3 119.33(17) . . ?
C4 C5 C6 120.22(19) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 120.04(19) . . ?
C8 C7 H7 120 . . ?
C6 C7 H7 120 . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 119.8(2) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 S1 C1 96.96(8) . . ?
C1 S2 C3 95.57(8) . . ?
C10 Si1 C11 108.16(11) . . ?
C10 Si1 C2 111.35(9) . . ?
C11 Si1 C2 105.34(9) . . ?
C10 Si1 Si2 113.96(8) . . ?
C11 Si1 Si2 107.95(8) . . ?
C2 Si1 Si2 109.66(6) . . ?
C12 Si2 C14 109.80(13) . . ?
C12 Si2 C13 108.56(13) . . ?
C14 Si2 C13 109.04(13) . . ?
C12 Si2 Si1 109.27(9) . . ?
C14 Si2 Si1 111.74(8) . . ?
C13 Si2 Si1 108.37(9) . . ?

#===END