# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_belg_cr01

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H14 S4'
_chemical_formula_weight         478.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   6.0452(5)
_cell_length_b                   7.7010(7)
_cell_length_c                   43.405(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2020.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2471
_cell_measurement_theta_min      3.0518
_cell_measurement_theta_max      74.1763


_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    4.435
_exptl_absorpt_correction_T_min  0.72221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8025
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         4.07
_diffrn_reflns_theta_max         69.94
_reflns_number_total             1904
_reflns_number_gt                1667
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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)+(0.1583P)²+1.8999P] 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         1904
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2296
_refine_ls_wR_factor_gt          0.2156
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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
S1 S 0.21208(13) 0.17098(12) 0.391683(17) 0.0196(4) Uani 1 1 d . . .
S2 S 0.78012(13) 0.35851(12) 0.347214(17) 0.0185(4) Uani 1 1 d . . .
C1 C 0.4015(5) 0.2287(4) 0.36371(7) 0.0180(7) Uani 1 1 d . . .
C2 C 0.5915(5) 0.3009(4) 0.37562(7) 0.0178(7) Uani 1 1 d . . .
C3 C 0.5896(5) 0.3161(4) 0.40849(7) 0.0191(7) Uani 1 1 d . . .
C4 C 0.3885(5) 0.2499(4) 0.42036(7) 0.0196(7) Uani 1 1 d . . .
C5 C 0.3434(6) 0.2517(5) 0.45194(7) 0.0239(8) Uani 1 1 d . . .
H5 H 0.2088 0.2055 0.4597 0.029 Uiso 1 1 calc R . .
C6 C 0.4987(6) 0.3219(5) 0.47151(7) 0.0269(8) Uani 1 1 d . . .
H6 H 0.4709 0.3240 0.4930 0.032 Uiso 1 1 calc R . .
C7 C 0.6984(6) 0.3907(5) 0.46003(8) 0.0246(8) Uani 1 1 d . . .
H7 H 0.8026 0.4400 0.4739 0.030 Uiso 1 1 calc R . .
C8 C 0.7441(5) 0.3873(5) 0.42893(8) 0.0213(8) Uani 1 1 d . . .
H8 H 0.8798 0.4330 0.4214 0.026 Uiso 1 1 calc R . .
C9 C 0.4010(5) 0.2154(4) 0.33073(7) 0.0181(7) Uani 1 1 d . . .
C10 C 0.6015(5) 0.2807(4) 0.31852(7) 0.0181(7) Uani 1 1 d . . .
C11 C 0.6425(5) 0.2813(4) 0.28688(7) 0.0187(7) Uani 1 1 d . . .
H11 H 0.7787 0.3245 0.2791 0.022 Uiso 1 1 calc R . .
C12 C 0.4823(5) 0.2182(5) 0.26678(7) 0.0212(7) Uani 1 1 d . . .
C13 C 0.2804(5) 0.1530(5) 0.27902(8) 0.0202(8) Uani 1 1 d . . .
H13 H 0.1703 0.1102 0.2654 0.024 Uiso 1 1 calc R . .
C14 C 0.2414(6) 0.1507(5) 0.31024(8) 0.0186(7) Uani 1 1 d . . .
H14 H 0.1062 0.1053 0.3180 0.022 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 0.0126(6) 0.0269(6) 0.0193(6) 0.0009(3) 0.0013(2) -0.0032(3)
S2 0.0110(6) 0.0259(6) 0.0187(6) 0.0001(3) -0.0002(2) -0.0029(3)
C1 0.0099(14) 0.0193(16) 0.0248(15) 0.0022(12) 0.0000(11) -0.0001(12)
C2 0.0119(14) 0.0179(16) 0.0235(15) 0.0015(12) 0.0010(11) -0.0006(12)
C3 0.0141(15) 0.0211(16) 0.0222(15) 0.0012(12) 0.0006(12) 0.0046(13)
C4 0.0150(15) 0.0189(16) 0.0250(15) 0.0008(12) -0.0008(12) 0.0005(12)
C5 0.0164(15) 0.033(2) 0.0220(15) 0.0006(13) 0.0025(12) 0.0014(15)
C6 0.0260(18) 0.036(2) 0.0192(15) -0.0006(13) 0.0000(13) 0.0011(15)
C7 0.0216(18) 0.028(2) 0.0242(16) -0.0003(14) -0.0054(12) 0.0028(14)
C8 0.0153(14) 0.022(2) 0.0268(18) -0.0001(14) 0.0000(11) 0.0008(14)
C9 0.0132(14) 0.0195(16) 0.0215(15) 0.0011(12) 0.0024(11) 0.0011(13)
C10 0.0125(14) 0.0189(16) 0.0229(15) 0.0002(11) -0.0013(11) -0.0007(13)
C11 0.0100(14) 0.0247(18) 0.0213(15) 0.0009(12) -0.0008(11) 0.0013(13)
C12 0.0130(16) 0.0255(17) 0.0250(17) -0.0001(12) -0.0008(11) 0.0021(13)
C13 0.0098(16) 0.0258(19) 0.0250(17) -0.0004(14) -0.0025(11) -0.0012(12)
C14 0.0104(13) 0.0204(18) 0.0251(17) -0.0009(13) 0.0016(12) -0.0011(12)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.727(3) . ?
S1 C4 1.748(3) . ?
S2 C2 1.737(3) . ?
S2 C10 1.754(3) . ?
C1 C2 1.377(5) . ?
C1 C9 1.435(4) . ?
C2 C3 1.431(4) . ?
C3 C8 1.400(5) . ?
C3 C4 1.415(4) . ?
C4 C5 1.398(4) . ?
C5 C6 1.377(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.409(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.404(5) . ?
C9 C10 1.415(4) . ?
C10 C11 1.395(4) . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.423(4) . ?
C12 C12 1.472(6) 4_655 ?
C13 C14 1.376(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?

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 C4 90.38(15) . . ?
C2 S2 C10 90.73(15) . . ?
C2 C1 C9 113.9(3) . . ?
C2 C1 S1 113.2(2) . . ?
C9 C1 S1 133.0(2) . . ?
C1 C2 C3 113.6(3) . . ?
C1 C2 S2 112.6(2) . . ?
C3 C2 S2 133.8(2) . . ?
C8 C3 C4 118.9(3) . . ?
C8 C3 C2 131.2(3) . . ?
C4 C3 C2 109.9(3) . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 S1 125.6(3) . . ?
C3 C4 S1 113.0(2) . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C3 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C3 C8 H8 120.2 . . ?
C14 C9 C10 118.5(3) . . ?
C14 C9 C1 131.2(3) . . ?
C10 C9 C1 110.3(3) . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 S2 126.1(2) . . ?
C9 C10 S2 112.5(2) . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 C12 121.3(3) . 4_655 ?
C13 C12 C12 119.6(3) . 4_655 ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C9 120.1(3) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?

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
C4 S1 C1 C2 1.3(3) . . . . ?
C4 S1 C1 C9 -179.2(3) . . . . ?
C9 C1 C2 C3 179.1(3) . . . . ?
S1 C1 C2 C3 -1.3(4) . . . . ?
C9 C1 C2 S2 0.5(4) . . . . ?
S1 C1 C2 S2 -179.91(16) . . . . ?
C10 S2 C2 C1 -0.9(3) . . . . ?
C10 S2 C2 C3 -179.1(3) . . . . ?
C1 C2 C3 C8 -177.2(3) . . . . ?
S2 C2 C3 C8 1.0(6) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
S2 C2 C3 C4 178.8(3) . . . . ?
C8 C3 C4 C5 -1.0(5) . . . . ?
C2 C3 C4 C5 -179.1(3) . . . . ?
C8 C3 C4 S1 178.5(2) . . . . ?
C2 C3 C4 S1 0.4(3) . . . . ?
C1 S1 C4 C5 178.6(3) . . . . ?
C1 S1 C4 C3 -1.0(3) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
S1 C4 C5 C6 -178.7(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C5 C6 C7 C8 -0.8(6) . . . . ?
C6 C7 C8 C3 0.6(5) . . . . ?
C4 C3 C8 C7 0.3(5) . . . . ?
C2 C3 C8 C7 177.9(3) . . . . ?
C2 C1 C9 C14 -180.0(4) . . . . ?
S1 C1 C9 C14 0.6(6) . . . . ?
C2 C1 C9 C10 0.3(4) . . . . ?
S1 C1 C9 C10 -179.2(3) . . . . ?
C14 C9 C10 C11 -0.2(5) . . . . ?
C1 C9 C10 C11 179.6(3) . . . . ?
C14 C9 C10 S2 179.3(3) . . . . ?
C1 C9 C10 S2 -1.0(3) . . . . ?
C2 S2 C10 C11 -179.5(3) . . . . ?
C2 S2 C10 C9 1.1(3) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
S2 C10 C11 C12 -178.7(3) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C10 C11 C12 C12 179.3(2) . . . 4_655 ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C12 C13 C14 179.9(3) 4_655 . . . ?
C12 C13 C14 C9 0.8(5) . . . . ?
C10 C9 C14 C13 -0.6(5) . . . . ?
C1 C9 C14 C13 179.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        69.94
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.161
_database_code_depnum_ccdc_archive 'CCDC 972714'
#######################################################################
#
#                 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_belg_btbt

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H8 S2'
_chemical_formula_weight         240.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.8095(7)
_cell_length_b                   5.8538(3)
_cell_length_c                   7.9599(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.990(6)
_cell_angle_gamma                90.00
_cell_volume                     528.98(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    850
_cell_measurement_theta_min      5.7690
_cell_measurement_theta_max      72.5600


_exptl_crystal_description       'fragment from large plate'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             248
_exptl_absorpt_coefficient_mu    4.236
_exptl_absorpt_correction_T_min  0.38506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1722
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.89
_diffrn_reflns_theta_max         72.86
_reflns_number_total             1022
_reflns_number_gt                933
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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)+(0.0854P)²+0.1819P] 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         1022
_refine_ls_number_parameters     73
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.42047(4) 0.21269(8) 0.85872(6) 0.0214(3) Uani 1 1 d . . .
C1 C 0.52488(18) 0.4063(3) 0.9725(3) 0.0193(5) Uani 1 1 d . . .
C2 C 0.30703(18) 0.3854(3) 0.8888(3) 0.0207(5) Uani 1 1 d . . .
C3 C 0.34889(18) 0.5884(3) 0.9827(2) 0.0197(5) Uani 1 1 d . . .
C4 C 0.2675(2) 0.7419(4) 1.0185(3) 0.0226(5) Uani 1 1 d . . .
H4 H 0.2938 0.8786 1.0815 0.027 Uiso 1 1 calc R . .
C5 C 0.14893(19) 0.6927(4) 0.9615(3) 0.0266(5) Uani 1 1 d . . .
H5 H 0.0936 0.7963 0.9861 0.032 Uiso 1 1 calc R . .
C6 C 0.10862(19) 0.4920(4) 0.8679(3) 0.0276(5) Uani 1 1 d . . .
H6 H 0.0265 0.4620 0.8295 0.033 Uiso 1 1 calc R . .
C7 C 0.18681(19) 0.3372(4) 0.8306(3) 0.0253(5) Uani 1 1 d . . .
H7 H 0.1594 0.2014 0.7670 0.030 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 0.0219(4) 0.0183(4) 0.0236(4) -0.00450(18) 0.0057(2) -0.00110(16)
C1 0.0236(10) 0.0184(10) 0.0165(10) 0.0003(8) 0.0067(8) -0.0028(8)
C2 0.0248(10) 0.0195(10) 0.0188(10) 0.0022(8) 0.0079(8) 0.0015(8)
C3 0.0245(10) 0.0201(10) 0.0153(9) 0.0034(8) 0.0069(8) -0.0012(8)
C4 0.0260(11) 0.0220(10) 0.0202(11) -0.0009(8) 0.0071(9) 0.0010(8)
C5 0.0251(11) 0.0301(12) 0.0270(12) 0.0031(9) 0.0112(9) 0.0060(9)
C6 0.0209(10) 0.0327(12) 0.0289(12) 0.0048(10) 0.0065(9) 0.0000(9)
C7 0.0258(11) 0.0254(11) 0.0234(11) 0.0024(9) 0.0045(9) -0.0033(9)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.735(2) . ?
S1 C2 1.747(2) . ?
C1 C1 1.372(4) 3_667 ?
C1 C3 1.434(3) 3_667 ?
C2 C7 1.396(3) . ?
C2 C3 1.418(3) . ?
C3 C4 1.401(3) . ?
C3 C1 1.434(3) 3_667 ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?

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 90.68(10) . . ?
C1 C1 C3 114.3(2) 3_667 3_667 ?
C1 C1 S1 112.6(2) 3_667 . ?
C3 C1 S1 133.17(16) 3_667 . ?
C7 C2 C3 121.3(2) . . ?
C7 C2 S1 125.85(17) . . ?
C3 C2 S1 112.84(16) . . ?
C4 C3 C2 119.04(19) . . ?
C4 C3 C1 131.3(2) . 3_667 ?
C2 C3 C1 109.66(18) . 3_667 ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 118.3(2) . . ?
C6 C7 H7 120.8 . . ?
C2 C7 H7 120.8 . . ?

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 C1 -0.9(2) . . . 3_667 ?
C2 S1 C1 C3 -179.6(2) . . . 3_667 ?
C1 S1 C2 C7 -179.0(2) . . . . ?
C1 S1 C2 C3 0.62(16) . . . . ?
C7 C2 C3 C4 0.5(3) . . . . ?
S1 C2 C3 C4 -179.14(15) . . . . ?
C7 C2 C3 C1 179.51(18) . . . 3_667 ?
S1 C2 C3 C1 -0.2(2) . . . 3_667 ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C1 C3 C4 C5 -178.9(2) 3_667 . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C5 C6 C7 C2 0.1(3) . . . . ?
C3 C2 C7 C6 -0.5(3) . . . . ?
S1 C2 C7 C6 179.13(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 1025732'
