# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

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#
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#                                CCDC 
# 
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# 
#  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
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_mo_20100621a_0m
#TrackingRef 'DMBBTS.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            DMBBTS
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 S2 Si'
_chemical_formula_weight         322.50

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           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   22.468(2)
_cell_length_b                   22.468(2)
_cell_length_c                   13.1835(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6655.4(13)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12466
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2909
_reflns_number_gt                2220
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0583P)²+8.7895P] 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         2909
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1369
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_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
Si1 Si 0.77528(3) 0.34685(4) 0.08148(7) 0.0576(3) Uani 1 1 d . . .
S2 S 0.93565(3) 0.37108(4) 0.25238(7) 0.0701(3) Uani 1 1 d . . .
S3 S 0.95757(4) 0.33386(4) -0.01112(8) 0.0806(3) Uani 1 1 d . . .
C8 C 0.88275(12) 0.35704(12) 0.1603(2) 0.0548(7) Uani 1 1 d . . .
C1 C 0.82537(12) 0.36041(12) 0.1933(2) 0.0545(7) Uani 1 1 d . . .
C10 C 0.84133(13) 0.33788(12) -0.0043(2) 0.0595(7) Uani 1 1 d . . .
C11 C 0.85604(17) 0.32442(13) -0.1068(3) 0.0691(9) Uani 1 1 d . . .
C7 C 0.87995(14) 0.38260(14) 0.3417(3) 0.0647(8) Uani 1 1 d . . .
C2 C 0.82267(13) 0.37545(12) 0.2986(2) 0.0573(7) Uani 1 1 d . . .
C9 C 0.89140(12) 0.34415(12) 0.0536(3) 0.0574(7) Uani 1 1 d . . .
C3 C 0.77340(15) 0.38509(15) 0.3615(3) 0.0721(9) Uani 1 1 d . . .
H1 H 0.7351 0.3808 0.3357 0.087 Uiso 1 1 calc R . .
C4 C 0.7815(2) 0.40094(19) 0.4611(3) 0.0915(11) Uani 1 1 d . . .
H2 H 0.7486 0.4073 0.5023 0.110 Uiso 1 1 calc R . .
C12 C 0.91948(18) 0.32161(13) -0.1200(3) 0.0836(12) Uani 1 1 d . . .
C18 C 0.73133(17) 0.27744(17) 0.0910(3) 0.0939(12) Uani 1 1 d . . .
H13 H 0.7111 0.2704 0.0280 0.141 Uiso 1 1 calc R . .
H12 H 0.7026 0.2812 0.1446 0.141 Uiso 1 1 calc R . .
H14 H 0.7574 0.2447 0.1054 0.141 Uiso 1 1 calc R . .
C17 C 0.72883(15) 0.41285(17) 0.0519(3) 0.0816(10) Uani 1 1 d . . .
H11 H 0.7064 0.4055 -0.0088 0.122 Uiso 1 1 calc R . .
H9 H 0.7540 0.4469 0.0421 0.122 Uiso 1 1 calc R . .
H10 H 0.7020 0.4203 0.1071 0.122 Uiso 1 1 calc R . .
C16 C 0.8186(2) 0.31504(15) -0.1895(3) 0.0860(11) Uani 1 1 d . . .
H8 H 0.7775 0.3159 -0.1811 0.103 Uiso 1 1 calc R . .
C13 C 0.9419(3) 0.31093(19) -0.2169(4) 0.1107(17) Uani 1 1 d . . .
H5 H 0.9828 0.3094 -0.2271 0.133 Uiso 1 1 calc R . .
C6 C 0.88750(19) 0.39832(18) 0.4427(3) 0.0885(11) Uani 1 1 d . . .
H4 H 0.9253 0.4025 0.4704 0.106 Uiso 1 1 calc R . .
C14 C 0.9042(3) 0.3028(2) -0.2966(4) 0.125(2) Uani 1 1 d . . .
H6 H 0.9200 0.2960 -0.3607 0.150 Uiso 1 1 calc R . .
C15 C 0.8430(3) 0.30435(18) -0.2847(3) 0.1117(17) Uani 1 1 d . . .
H7 H 0.8183 0.2983 -0.3403 0.134 Uiso 1 1 calc R . .
C5 C 0.8376(2) 0.4075(2) 0.5005(3) 0.1004(13) Uani 1 1 d . . .
H3 H 0.8419 0.4183 0.5682 0.120 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
Si1 0.0406(4) 0.0642(5) 0.0681(5) -0.0013(4) 0.0011(4) 0.0027(3)
S2 0.0421(4) 0.0671(5) 0.1011(7) 0.0040(4) -0.0112(4) -0.0002(3)
S3 0.0576(5) 0.0665(5) 0.1178(8) 0.0066(5) 0.0332(5) 0.0056(4)
C8 0.0407(15) 0.0461(15) 0.078(2) 0.0087(14) 0.0002(13) 0.0024(11)
C1 0.0399(15) 0.0535(16) 0.0703(19) 0.0098(14) 0.0016(13) 0.0018(11)
C10 0.0606(18) 0.0455(15) 0.0723(19) 0.0037(14) 0.0108(15) 0.0065(13)
C11 0.096(3) 0.0394(16) 0.072(2) 0.0061(14) 0.0202(19) 0.0067(15)
C7 0.0611(19) 0.0557(17) 0.077(2) 0.0105(15) -0.0082(16) 0.0000(14)
C2 0.0518(16) 0.0510(16) 0.0690(19) 0.0112(14) -0.0033(14) -0.0021(12)
C9 0.0436(15) 0.0419(14) 0.087(2) 0.0063(14) 0.0108(15) 0.0048(11)
C3 0.063(2) 0.078(2) 0.076(2) 0.0069(18) 0.0082(17) -0.0045(16)
C4 0.095(3) 0.101(3) 0.079(3) 0.001(2) 0.016(2) -0.004(2)
C12 0.107(3) 0.0394(16) 0.105(3) 0.0079(17) 0.064(2) 0.0093(16)
C18 0.069(2) 0.091(3) 0.122(3) -0.011(2) 0.016(2) -0.0208(19)
C17 0.059(2) 0.101(3) 0.084(2) -0.003(2) -0.0092(17) 0.0235(18)
C16 0.125(3) 0.059(2) 0.074(2) -0.0017(18) 0.012(2) 0.003(2)
C13 0.151(5) 0.071(3) 0.110(4) 0.000(3) 0.063(4) 0.008(3)
C6 0.090(3) 0.093(3) 0.083(3) 0.003(2) -0.027(2) -0.007(2)
C14 0.208(7) 0.073(3) 0.093(4) -0.009(2) 0.073(4) 0.007(3)
C15 0.188(6) 0.069(3) 0.078(3) -0.007(2) 0.018(3) 0.000(3)
C5 0.112(4) 0.117(3) 0.072(2) -0.005(2) -0.006(2) -0.009(3)

_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
Si1 C18 1.850(4) . ?
Si1 C17 1.855(3) . ?
Si1 C10 1.877(3) . ?
Si1 C1 1.879(3) . ?
S2 C8 1.727(3) . ?
S2 C7 1.738(3) . ?
S3 C12 1.693(5) . ?
S3 C9 1.730(3) . ?
C8 C1 1.362(4) . ?
C8 C9 1.450(4) . ?
C1 C2 1.431(4) . ?
C10 C9 1.367(4) . ?
C10 C11 1.424(4) . ?
C11 C16 1.393(5) . ?
C11 C12 1.437(5) . ?
C7 C6 1.388(5) . ?
C7 C2 1.416(4) . ?
C2 C3 1.399(4) . ?
C3 C4 1.373(5) . ?
C3 H1 0.9300 . ?
C4 C5 1.371(6) . ?
C4 H2 0.9300 . ?
C12 C13 1.394(6) . ?
C18 H13 0.9600 . ?
C18 H12 0.9600 . ?
C18 H14 0.9600 . ?
C17 H11 0.9600 . ?
C17 H9 0.9600 . ?
C17 H10 0.9600 . ?
C16 C15 1.391(6) . ?
C16 H8 0.9300 . ?
C13 C14 1.363(8) . ?
C13 H5 0.9300 . ?
C6 C5 1.370(6) . ?
C6 H4 0.9300 . ?
C14 C15 1.384(8) . ?
C14 H6 0.9300 . ?
C15 H7 0.9300 . ?
C5 H3 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
C18 Si1 C17 112.82(19) . . ?
C18 Si1 C10 111.87(16) . . ?
C17 Si1 C10 113.84(16) . . ?
C18 Si1 C1 113.75(17) . . ?
C17 Si1 C1 111.85(15) . . ?
C10 Si1 C1 90.95(14) . . ?
C8 S2 C7 90.45(15) . . ?
C12 S3 C9 90.32(16) . . ?
C1 C8 C9 116.6(3) . . ?
C1 C8 S2 114.6(2) . . ?
C9 C8 S2 128.8(2) . . ?
C8 C1 C2 111.3(3) . . ?
C8 C1 Si1 107.9(2) . . ?
C2 C1 Si1 140.7(2) . . ?
C9 C10 C11 111.2(3) . . ?
C9 C10 Si1 107.6(2) . . ?
C11 C10 Si1 141.1(3) . . ?
C16 C11 C10 129.4(3) . . ?
C16 C11 C12 119.9(3) . . ?
C10 C11 C12 110.7(3) . . ?
C6 C7 C2 121.7(3) . . ?
C6 C7 S2 126.9(3) . . ?
C2 C7 S2 111.4(2) . . ?
C3 C2 C7 117.7(3) . . ?
C3 C2 C1 130.1(3) . . ?
C7 C2 C1 112.2(3) . . ?
C10 C9 C8 116.9(2) . . ?
C10 C9 S3 114.7(2) . . ?
C8 C9 S3 128.4(2) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H1 120.0 . . ?
C2 C3 H1 120.0 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H2 119.6 . . ?
C3 C4 H2 119.6 . . ?
C13 C12 C11 118.5(5) . . ?
C13 C12 S3 128.4(4) . . ?
C11 C12 S3 113.1(3) . . ?
Si1 C18 H13 109.5 . . ?
Si1 C18 H12 109.5 . . ?
H13 C18 H12 109.5 . . ?
Si1 C18 H14 109.5 . . ?
H13 C18 H14 109.5 . . ?
H12 C18 H14 109.5 . . ?
Si1 C17 H11 109.5 . . ?
Si1 C17 H9 109.5 . . ?
H11 C17 H9 109.5 . . ?
Si1 C17 H10 109.5 . . ?
H11 C17 H10 109.5 . . ?
H9 C17 H10 109.5 . . ?
C15 C16 C11 119.6(5) . . ?
C15 C16 H8 120.2 . . ?
C11 C16 H8 120.2 . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H5 119.9 . . ?
C12 C13 H5 119.9 . . ?
C5 C6 C7 118.1(4) . . ?
C5 C6 H4 120.9 . . ?
C7 C6 H4 120.9 . . ?
C13 C14 C15 121.9(5) . . ?
C13 C14 H6 119.1 . . ?
C15 C14 H6 119.1 . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H7 120.1 . . ?
C16 C15 H7 120.1 . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H3 119.2 . . ?
C4 C5 H3 119.2 . . ?

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
C7 S2 C8 C1 -0.1(2) . . . . ?
C7 S2 C8 C9 177.8(3) . . . . ?
C9 C8 C1 C2 -177.9(2) . . . . ?
S2 C8 C1 C2 0.3(3) . . . . ?
C9 C8 C1 Si1 -0.4(3) . . . . ?
S2 C8 C1 Si1 177.76(14) . . . . ?
C18 Si1 C1 C8 114.1(2) . . . . ?
C17 Si1 C1 C8 -116.6(2) . . . . ?
C10 Si1 C1 C8 -0.4(2) . . . . ?
C18 Si1 C1 C2 -69.6(4) . . . . ?
C17 Si1 C1 C2 59.6(4) . . . . ?
C10 Si1 C1 C2 175.9(3) . . . . ?
C18 Si1 C10 C9 -115.1(2) . . . . ?
C17 Si1 C10 C9 115.5(2) . . . . ?
C1 Si1 C10 C9 1.1(2) . . . . ?
C18 Si1 C10 C11 61.2(4) . . . . ?
C17 Si1 C10 C11 -68.2(4) . . . . ?
C1 Si1 C10 C11 177.4(3) . . . . ?
C9 C10 C11 C16 -179.6(3) . . . . ?
Si1 C10 C11 C16 4.2(6) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
Si1 C10 C11 C12 -176.5(3) . . . . ?
C8 S2 C7 C6 -178.5(3) . . . . ?
C8 S2 C7 C2 -0.1(2) . . . . ?
C6 C7 C2 C3 0.3(5) . . . . ?
S2 C7 C2 C3 -178.2(2) . . . . ?
C6 C7 C2 C1 178.8(3) . . . . ?
S2 C7 C2 C1 0.3(3) . . . . ?
C8 C1 C2 C3 177.9(3) . . . . ?
Si1 C1 C2 C3 1.7(6) . . . . ?
C8 C1 C2 C7 -0.4(4) . . . . ?
Si1 C1 C2 C7 -176.5(3) . . . . ?
C11 C10 C9 C8 -179.1(2) . . . . ?
Si1 C10 C9 C8 -1.5(3) . . . . ?
C11 C10 C9 S3 -0.4(3) . . . . ?
Si1 C10 C9 S3 177.13(14) . . . . ?
C1 C8 C9 C10 1.4(4) . . . . ?
S2 C8 C9 C10 -176.5(2) . . . . ?
C1 C8 C9 S3 -177.1(2) . . . . ?
S2 C8 C9 S3 5.0(4) . . . . ?
C12 S3 C9 C10 0.8(2) . . . . ?
C12 S3 C9 C8 179.3(3) . . . . ?
C7 C2 C3 C4 0.0(5) . . . . ?
C1 C2 C3 C4 -178.1(3) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C16 C11 C12 C13 1.6(5) . . . . ?
C10 C11 C12 C13 -177.8(3) . . . . ?
C16 C11 C12 S3 -179.7(2) . . . . ?
C10 C11 C12 S3 0.9(3) . . . . ?
C9 S3 C12 C13 177.6(3) . . . . ?
C9 S3 C12 C11 -0.9(2) . . . . ?
C10 C11 C16 C15 177.8(3) . . . . ?
C12 C11 C16 C15 -1.5(5) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
S3 C12 C13 C14 -179.1(3) . . . . ?
C2 C7 C6 C5 -0.6(6) . . . . ?
S2 C7 C6 C5 177.7(3) . . . . ?
C12 C13 C14 C15 -0.4(7) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C11 C16 C15 C14 0.4(6) . . . . ?
C7 C6 C5 C4 0.5(7) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.049
_database_code_depnum_ccdc_archive 'CCDC 930047'
#######################################################################
#
#                 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_qzr
#TrackingRef 'MDBTS.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            MDBTS
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H11S2 Si'
_chemical_formula_weight         307.46

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           Orthorhombic
_symmetry_space_group_name_H-M   Cmc2(1)

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

_cell_length_a                   15.5429(17)
_cell_length_b                   13.1602(15)
_cell_length_c                   7.4458(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1523.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2829
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         27.52
_reflns_number_total             1222
_reflns_number_gt                1141
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0606P)²+0.5530P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(17)
_refine_ls_number_reflns         1222
_refine_ls_number_parameters     95
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.289
_refine_ls_shift/su_mean         0.006

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
Si1 Si 0.5000 0.25658(6) -0.0831(2) 0.0400(3) Uani 1 2 d S . .
S1 S 0.38312(4) -0.00229(6) 0.16030(16) 0.0491(2) Uani 1 1 d . . .
C1 C 0.45286(15) 0.08985(18) 0.0832(4) 0.0375(5) Uani 1 1 d . . .
C2 C 0.25825(17) 0.22913(19) -0.0530(4) 0.0454(7) Uani 1 1 d . . .
H2 H 0.2738 0.2900 -0.1078 0.054 Uiso 1 1 calc R . .
C3 C 0.41371(16) 0.17238(18) 0.0068(4) 0.0369(6) Uani 1 1 d . . .
C4 C 0.29544(16) 0.07002(19) 0.0906(4) 0.0403(6) Uani 1 1 d . . .
C5 C 0.20884(18) 0.0445(2) 0.1100(5) 0.0537(9) Uani 1 1 d . . .
H5 H 0.1924 -0.0163 0.1634 0.064 Uiso 1 1 calc R . .
C6 C 0.17206(19) 0.2037(2) -0.0340(5) 0.0558(9) Uani 1 1 d . . .
H6 H 0.1298 0.2478 -0.0758 0.067 Uiso 1 1 calc R . .
C7 C 0.32183(16) 0.16272(18) 0.0107(4) 0.0378(6) Uani 1 1 d . . .
C8 C 0.14842(19) 0.1124(2) 0.0473(5) 0.0543(8) Uani 1 1 d . . .
H8 H 0.0903 0.0970 0.0596 0.065 Uiso 1 1 calc R . .
C10 C 0.5000 0.3880(3) -0.0007(12) 0.082(2) Uani 1 2 d S . .
H10A H 0.4523 0.4242 -0.0521 0.123 Uiso 0.50 1 calc PR . .
H10B H 0.5528 0.4207 -0.0347 0.123 Uiso 0.50 1 calc PR . .
H10C H 0.4949 0.3880 0.1278 0.123 Uiso 0.50 1 calc PR . .

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
Si1 0.0319(4) 0.0310(4) 0.0571(6) 0.0077(6) 0.000 0.000
S1 0.0502(4) 0.0469(3) 0.0501(4) 0.0175(3) 0.0032(4) -0.0063(3)
C1 0.0413(13) 0.0370(11) 0.0344(13) 0.0036(11) 0.0020(12) -0.0055(9)
C2 0.0385(12) 0.0468(11) 0.051(2) 0.0022(13) 0.0038(14) -0.0003(10)
C3 0.0372(12) 0.0364(10) 0.0370(14) -0.0012(10) 0.0012(11) -0.0028(9)
C4 0.0410(13) 0.0436(12) 0.0364(14) 0.0013(12) 0.0058(12) -0.0057(10)
C5 0.0510(16) 0.0517(14) 0.058(2) -0.0021(15) 0.0151(15) -0.0148(12)
C6 0.0382(13) 0.0606(15) 0.069(3) -0.0038(16) 0.0022(14) 0.0031(12)
C7 0.0380(12) 0.0397(11) 0.0358(15) -0.0036(11) 0.0037(11) -0.0035(10)
C8 0.0373(13) 0.0624(16) 0.063(2) -0.0096(16) 0.0067(14) -0.0101(12)
C10 0.063(3) 0.0401(19) 0.143(7) -0.021(3) 0.000 0.000

_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
Si1 C10 1.836(5) . ?
Si1 C3 1.864(3) . ?
Si1 C3 1.864(3) 4_655 ?
S1 C1 1.725(2) . ?
S1 C4 1.741(3) . ?
C1 C3 1.369(3) . ?
C1 C1 1.465(5) 4_655 ?
C2 C6 1.388(4) . ?
C2 C7 1.402(4) . ?
C2 H2 0.9300 . ?
C3 C7 1.434(3) . ?
C4 C5 1.395(3) . ?
C4 C7 1.418(3) . ?
C5 C8 1.377(5) . ?
C5 H5 0.9300 . ?
C6 C8 1.394(4) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C10 H10A 0.9602 . ?
C10 H10B 0.9602 . ?
C10 H10C 0.9602 . ?

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
C10 Si1 C3 116.11(19) . . ?
C10 Si1 C3 116.11(19) . 4_655 ?
C3 Si1 C3 92.02(16) . 4_655 ?
C1 S1 C4 90.48(12) . . ?
C3 C1 C1 116.39(14) . 4_655 ?
C3 C1 S1 114.64(19) . . ?
C1 C1 S1 128.93(9) 4_655 . ?
C6 C2 C7 119.7(3) . . ?
C6 C2 H2 120.2 . . ?
C7 C2 H2 120.2 . . ?
C1 C3 C7 111.3(2) . . ?
C1 C3 Si1 107.53(18) . . ?
C7 C3 Si1 140.9(2) . . ?
C5 C4 C7 122.0(3) . . ?
C5 C4 S1 126.4(2) . . ?
C7 C4 S1 111.65(19) . . ?
C8 C5 C4 117.8(3) . . ?
C8 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C2 C6 C8 120.4(3) . . ?
C2 C6 H6 119.8 . . ?
C8 C6 H6 119.8 . . ?
C2 C7 C4 118.3(2) . . ?
C2 C7 C3 129.8(2) . . ?
C4 C7 C3 111.9(2) . . ?
C5 C8 C6 121.7(3) . . ?
C5 C8 H8 119.1 . . ?
C6 C8 H8 119.1 . . ?
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 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.047




_database_code_depnum_ccdc_archive 'CCDC 930048'
