# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DNT-k
_database_code_depnum_ccdc_archive 'CCDC 979346'
loop_
_audit_author_name
_audit_author_address
'Shigeki KUWATA'
;School of Materials and Chemical Technology, Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C20 H12 S'
_chemical_formula_moiety         'C20 H12 S'
_chemical_formula_weight         284.37
_chemical_melting_point          481

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
_space_group_IT_number           60
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,+Y,1/2-Z
5 -X,-Y,-Z
6 -1/2+X,-1/2+Y,-1/2-Z
7 -1/2-X,-1/2+Y,+Z
8 +X,-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   21.334(12)
_cell_length_b                   8.374(5)
_cell_length_c                   7.256(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1296.3(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3435
_cell_measurement_theta_min      3.72
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592.00
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.984

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            8166
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.759
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             1443
_reflns_number_gt                1181
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1313
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1443
_refine_ls_number_parameters     96
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0779P)²+0.5705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.5000 0.70616(7) 0.2500 0.0137(2) Uani 1 2 d S T P . .
C1 C 0.44345(7) 0.5608(2) 0.2124(2) 0.0132(4) Uani 1 1 d . . . . .
C2 C 0.46616(7) 0.4057(2) 0.2369(2) 0.0123(4) Uani 1 1 d . . . . .
C3 C 0.42055(8) 0.2796(2) 0.2531(2) 0.0118(4) Uani 1 1 d . . . . .
C4 C 0.43332(8) 0.1297(2) 0.3358(2) 0.0135(4) Uani 1 1 d . . . . .
H1 H 0.4749 0.1051 0.3726 0.016 Uiso 1 1 calc R U . . .
C5 C 0.38653(8) 0.0193(2) 0.3639(2) 0.0150(4) Uani 1 1 d . . . . .
H2 H 0.3961 -0.0795 0.4218 0.018 Uiso 1 1 calc R U . . .
C6 C 0.32500(8) 0.0511(2) 0.3078(3) 0.0170(4) Uani 1 1 d . . . . .
H3 H 0.2933 -0.0275 0.3234 0.020 Uiso 1 1 calc R U . . .
C7 C 0.31049(8) 0.1956(2) 0.2303(3) 0.0162(4) Uani 1 1 d . . . . .
H4 H 0.2687 0.2162 0.1922 0.019 Uiso 1 1 calc R U . . .
C8 C 0.35687(8) 0.3146(2) 0.2060(2) 0.0135(4) Uani 1 1 d . . . . .
C9 C 0.33940(8) 0.4719(2) 0.1507(2) 0.0151(4) Uani 1 1 d . . . . .
H5 H 0.2984 0.4907 0.1045 0.018 Uiso 1 1 calc R U . . .
C10 C 0.38036(8) 0.5949(2) 0.1631(2) 0.0146(4) Uani 1 1 d . . . . .
H6 H 0.3673 0.7014 0.1394 0.018 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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
S1 C1 1.7353(19) 4_655 ?
S1 C1 1.7353(19) . ?
C1 C2 1.397(3) . ?
C1 C10 1.422(2) . ?
C2 C3 1.441(2) . ?
C2 C2 1.456(3) 4_655 ?
C3 C4 1.418(3) . ?
C3 C8 1.431(2) . ?
C4 C5 1.376(2) . ?
C4 H1 0.9500 . ?
C5 C6 1.400(3) . ?
C5 H2 0.9500 . ?
C6 C7 1.370(3) . ?
C6 H3 0.9500 . ?
C7 C8 1.416(3) . ?
C7 H4 0.9500 . ?
C8 C9 1.426(3) . ?
C9 C10 1.354(3) . ?
C9 H5 0.9500 . ?
C10 H6 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 C1 90.93(13) 4_655 . ?
C2 C1 C10 123.16(16) . . ?
C2 C1 S1 113.00(13) . . ?
C10 C1 S1 123.84(15) . . ?
C1 C2 C3 117.21(15) . . ?
C1 C2 C2 111.13(10) . 4_655 ?
C3 C2 C2 131.21(10) . 4_655 ?
C4 C3 C8 117.71(16) . . ?
C4 C3 C2 123.62(16) . . ?
C8 C3 C2 118.12(16) . . ?
C5 C4 C3 121.21(16) . . ?
C5 C4 H1 119.4 . . ?
C3 C4 H1 119.4 . . ?
C4 C5 C6 120.64(17) . . ?
C4 C5 H2 119.7 . . ?
C6 C5 H2 119.7 . . ?
C7 C6 C5 119.95(16) . . ?
C7 C6 H3 120.0 . . ?
C5 C6 H3 120.0 . . ?
C6 C7 C8 121.02(17) . . ?
C6 C7 H4 119.5 . . ?
C8 C7 H4 119.5 . . ?
C7 C8 C9 120.17(16) . . ?
C7 C8 C3 119.30(17) . . ?
C9 C8 C3 120.30(16) . . ?
C10 C9 C8 121.01(16) . . ?
C10 C9 H5 119.5 . . ?
C8 C9 H5 119.5 . . ?
C9 C10 C1 118.35(17) . . ?
C9 C10 H6 120.8 . . ?
C1 C10 H6 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
C1 S1 C1 C2 2.95(8) 4_655 . . . ?
C1 S1 C1 C10 -177.45(19) 4_655 . . . ?
C10 C1 C2 C3 -14.2(2) . . . . ?
S1 C1 C2 C3 165.38(12) . . . . ?
C10 C1 C2 C2 172.59(17) . . . 4_655 ?
S1 C1 C2 C2 -7.8(2) . . . 4_655 ?
C1 C2 C3 C4 -158.68(16) . . . . ?
C2 C2 C3 C4 12.8(3) 4_655 . . . ?
C1 C2 C3 C8 12.6(2) . . . . ?
C2 C2 C3 C8 -175.9(2) 4_655 . . . ?
C8 C3 C4 C5 2.3(2) . . . . ?
C2 C3 C4 C5 173.63(15) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C4 C5 C6 C7 -2.4(3) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C6 C7 C8 C9 -170.73(17) . . . . ?
C6 C7 C8 C3 3.8(3) . . . . ?
C4 C3 C8 C7 -4.8(2) . . . . ?
C2 C3 C8 C7 -176.55(15) . . . . ?
C4 C3 C8 C9 169.74(16) . . . . ?
C2 C3 C8 C9 -2.1(2) . . . . ?
C7 C8 C9 C10 166.28(17) . . . . ?
C3 C8 C9 C10 -8.2(3) . . . . ?
C8 C9 C10 C1 7.1(2) . . . . ?
C2 C1 C10 C9 4.4(3) . . . . ?
S1 C1 C10 C9 -175.21(13) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================

_chemical_name_systematic        DNT
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DBT-k
_database_code_depnum_ccdc_archive 'CCDC 979347'
loop_
_audit_author_name
_audit_author_address
'Shigeki KUWATA'
;School of Materials and Chemical Technology, Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C12 H8 S'
_chemical_formula_moiety         'C12 H8 S'
_chemical_formula_weight         184.26
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.560(3)
_cell_length_b                   5.963(2)
_cell_length_c                   16.980(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.392(5)
_cell_angle_gamma                90.0000
_cell_volume                     864.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3031
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384.00
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_T_max  0.954

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            5762
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         3.623
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             1919
_reflns_number_gt                1833
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1304
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1919
_refine_ls_number_parameters     118
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0813P)²+0.4712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.48205(4) 0.16362(6) 0.13570(2) 0.01498(18) Uani 1 1 d . . . . .
C1 C 0.60700(18) 0.3433(2) 0.08911(9) 0.0135(3) Uani 1 1 d . . . . .
C2 C 0.67001(19) 0.3044(3) 0.01676(10) 0.0165(3) Uani 1 1 d . . . . .
H1 H 0.6452 0.1719 -0.0126 0.020 Uiso 1 1 calc R U . . .
C3 C 0.76941(19) 0.4641(3) -0.01094(9) 0.0177(3) Uani 1 1 d . . . . .
H2 H 0.8134 0.4408 -0.0600 0.021 Uiso 1 1 calc R U . . .
C4 C 0.8061(2) 0.6601(3) 0.03238(10) 0.0172(4) Uani 1 1 d . . . . .
H3 H 0.8752 0.7673 0.0125 0.021 Uiso 1 1 calc R U . . .
C5 C 0.74304(18) 0.6988(3) 0.10369(9) 0.0145(3) Uani 1 1 d . . . . .
H4 H 0.7684 0.8318 0.1327 0.017 Uiso 1 1 calc R U . . .
C6 C 0.64136(16) 0.5400(3) 0.13273(8) 0.0124(3) Uani 1 1 d . . . . .
C7 C 0.56354(17) 0.5436(3) 0.20593(9) 0.0123(3) Uani 1 1 d . . . . .
C8 C 0.57217(18) 0.7056(3) 0.26572(9) 0.0144(3) Uani 1 1 d . . . . .
H5 H 0.6333 0.8371 0.2607 0.017 Uiso 1 1 calc R U . . .
C9 C 0.49063(19) 0.6728(3) 0.33240(10) 0.0162(4) Uani 1 1 d . . . . .
H6 H 0.4966 0.7821 0.3732 0.019 Uiso 1 1 calc R U . . .
C10 C 0.39986(17) 0.4801(3) 0.33998(9) 0.0160(3) Uani 1 1 d . . . . .
H7 H 0.3446 0.4609 0.3859 0.019 Uiso 1 1 calc R U . . .
C11 C 0.38893(18) 0.3164(3) 0.28168(10) 0.0155(3) Uani 1 1 d . . . . .
H8 H 0.3269 0.1859 0.2870 0.019 Uiso 1 1 calc R U . . .
C12 C 0.47219(18) 0.3498(2) 0.21484(9) 0.0129(3) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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
S1 C1 1.7456(16) . ?
S1 C12 1.7499(16) . ?
C1 C2 1.398(2) . ?
C1 C6 1.406(2) . ?
C2 C3 1.383(2) . ?
C2 H1 0.9500 . ?
C3 C4 1.403(2) . ?
C3 H2 0.9500 . ?
C4 C5 1.383(2) . ?
C4 H3 0.9500 . ?
C5 C6 1.401(2) . ?
C5 H4 0.9500 . ?
C6 C7 1.455(2) . ?
C7 C8 1.399(2) . ?
C7 C12 1.410(2) . ?
C8 C9 1.389(2) . ?
C8 H5 0.9500 . ?
C9 C10 1.398(2) . ?
C9 H6 0.9500 . ?
C10 C11 1.388(2) . ?
C10 H7 0.9500 . ?
C11 C12 1.400(2) . ?
C11 H8 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 C12 91.49(8) . . ?
C2 C1 C6 121.44(14) . . ?
C2 C1 S1 125.97(12) . . ?
C6 C1 S1 112.59(12) . . ?
C3 C2 C1 118.25(15) . . ?
C3 C2 H1 120.9 . . ?
C1 C2 H1 120.9 . . ?
C2 C3 C4 120.92(15) . . ?
C2 C3 H2 119.5 . . ?
C4 C3 H2 119.5 . . ?
C5 C4 C3 120.75(15) . . ?
C5 C4 H3 119.6 . . ?
C3 C4 H3 119.6 . . ?
C4 C5 C6 119.35(15) . . ?
C4 C5 H4 120.3 . . ?
C6 C5 H4 120.3 . . ?
C5 C6 C1 119.27(14) . . ?
C5 C6 C7 128.93(14) . . ?
C1 C6 C7 111.79(13) . . ?
C8 C7 C12 119.15(14) . . ?
C8 C7 C6 128.89(14) . . ?
C12 C7 C6 111.94(13) . . ?
C9 C8 C7 119.48(15) . . ?
C9 C8 H5 120.3 . . ?
C7 C8 H5 120.3 . . ?
C8 C9 C10 120.57(14) . . ?
C8 C9 H6 119.7 . . ?
C10 C9 H6 119.7 . . ?
C11 C10 C9 121.31(14) . . ?
C11 C10 H7 119.3 . . ?
C9 C10 H7 119.3 . . ?
C10 C11 C12 117.87(14) . . ?
C10 C11 H8 121.1 . . ?
C12 C11 H8 121.1 . . ?
C11 C12 C7 121.63(14) . . ?
C11 C12 S1 126.16(12) . . ?
C7 C12 S1 112.19(12) . . ?

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
C12 S1 C1 C2 -179.97(15) . . . . ?
C12 S1 C1 C6 0.28(12) . . . . ?
C6 C1 C2 C3 0.7(2) . . . . ?
S1 C1 C2 C3 -178.99(12) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C4 C5 C6 C1 0.7(2) . . . . ?
C4 C5 C6 C7 179.12(15) . . . . ?
C2 C1 C6 C5 -1.1(2) . . . . ?
S1 C1 C6 C5 178.66(11) . . . . ?
C2 C1 C6 C7 -179.77(14) . . . . ?
S1 C1 C6 C7 0.00(16) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C1 C6 C7 C8 177.89(15) . . . . ?
C5 C6 C7 C12 -178.88(14) . . . . ?
C1 C6 C7 C12 -0.37(18) . . . . ?
C12 C7 C8 C9 -0.1(2) . . . . ?
C6 C7 C8 C9 -178.28(14) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C10 C11 C12 C7 -0.6(2) . . . . ?
C10 C11 C12 S1 177.62(12) . . . . ?
C8 C7 C12 C11 0.6(2) . . . . ?
C6 C7 C12 C11 179.00(14) . . . . ?
C8 C7 C12 S1 -177.87(11) . . . . ?
C6 C7 C12 S1 0.58(16) . . . . ?
C1 S1 C12 C11 -178.83(15) . . . . ?
C1 S1 C12 C7 -0.50(12) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================

_chemical_name_systematic        DBT
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
