# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ic18383
_database_code_depnum_ccdc_archive 'CCDC 1980004'
loop_
_audit_author_name
_audit_author_address
'Sureshraju Vegiraju'
;National Central University
Taiwan
;
_audit_update_record             
;
2020-01-25 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Br2SBT-4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H20 Br2 S4'
_chemical_formula_weight         500.38

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   11.2573(3)
_cell_length_b                   16.4072(5)
_cell_length_c                   5.2853(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.7228(11)
_cell_angle_gamma                90
_cell_volume                     952.23(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7685
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.41

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    4.689
_shelx_estimated_absorpt_T_min   0.251
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5492
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7356
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.100
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2181
_reflns_number_gt                1944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+0.6065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2181
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0496
_refine_ls_wR_factor_gt          0.0477
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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_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
Br1 Br 0.30146(2) 0.83783(2) 0.22087(4) 0.03386(7) Uani 1 1 d . . . . .
S1 S 0.36482(4) 0.97349(3) 0.63675(9) 0.02529(11) Uani 1 1 d . . . . .
S2 S 0.67762(5) 0.86311(3) 1.12708(10) 0.03000(12) Uani 1 1 d . . . . .
C1 C 0.48811(16) 0.96793(11) 0.9035(4) 0.0221(4) Uani 1 1 d . . . . .
C2 C 0.55083(17) 0.89568(11) 0.8907(4) 0.0247(4) Uani 1 1 d . . . . .
C3 C 0.50013(18) 0.84580(11) 0.6744(4) 0.0273(4) Uani 1 1 d . . . . .
H3 H 0.5328 0.7948 0.6388 0.033 Uiso 1 1 calc R U . . .
C4 C 0.39977(17) 0.88001(12) 0.5257(4) 0.0258(4) Uani 1 1 d . . . . .
C5 C 0.80279(18) 0.91381(13) 1.0209(4) 0.0324(4) Uani 1 1 d . . . . .
H5A H 0.7714 0.9641 0.9258 0.039 Uiso 1 1 calc R U . . .
H5B H 0.8651 0.9301 1.1757 0.039 Uiso 1 1 calc R U . . .
C6 C 0.86244(19) 0.86158(13) 0.8487(4) 0.0348(5) Uani 1 1 d . . . . .
H6A H 0.8026 0.8495 0.6856 0.042 Uiso 1 1 calc R U . . .
H6B H 0.8879 0.8092 0.9369 0.042 Uiso 1 1 calc R U . . .
C7 C 0.9726(2) 0.90326(14) 0.7850(5) 0.0409(5) Uani 1 1 d . . . . .
H7A H 1.0287 0.9197 0.9488 0.049 Uiso 1 1 calc R U . . .
H7B H 0.9456 0.9534 0.6843 0.049 Uiso 1 1 calc R U . . .
C8 C 1.0416(2) 0.84973(16) 0.6307(5) 0.0479(6) Uani 1 1 d . . . . .
H8A H 1.0723 0.8013 0.7326 0.072 Uiso 1 1 calc R U . . .
H8B H 1.1101 0.8804 0.5919 0.072 Uiso 1 1 calc R U . . .
H8C H 0.9867 0.8331 0.4682 0.072 Uiso 1 1 calc R U . . .

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
Br1 0.03543(12) 0.03728(12) 0.02823(12) -0.00601(8) 0.00563(9) -0.00553(9)
S1 0.0233(2) 0.0273(2) 0.0253(2) -0.00045(18) 0.00513(19) 0.00166(18)
S2 0.0295(2) 0.0282(2) 0.0317(3) 0.00570(19) 0.0054(2) 0.00557(19)
C1 0.0210(9) 0.0241(9) 0.0222(9) 0.0035(7) 0.0071(7) -0.0008(7)
C2 0.0243(9) 0.0252(9) 0.0256(9) 0.0038(7) 0.0078(8) 0.0002(7)
C3 0.0294(10) 0.0237(9) 0.0308(10) -0.0014(8) 0.0109(8) -0.0008(7)
C4 0.0283(10) 0.0268(9) 0.0241(9) -0.0023(7) 0.0097(8) -0.0040(7)
C5 0.0263(10) 0.0312(10) 0.0385(12) -0.0014(9) 0.0045(9) 0.0023(8)
C6 0.0318(11) 0.0362(11) 0.0361(12) -0.0056(9) 0.0068(9) 0.0006(9)
C7 0.0366(12) 0.0413(12) 0.0467(14) -0.0082(10) 0.0135(11) -0.0029(10)
C8 0.0403(13) 0.0536(15) 0.0540(16) -0.0091(12) 0.0190(12) 0.0006(11)

_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
Br1 C4 1.8746(19) . ?
S1 C4 1.719(2) . ?
S1 C1 1.7494(19) . ?
S2 C2 1.760(2) . ?
S2 C5 1.828(2) . ?
C1 C2 1.389(3) . ?
C1 C1 1.449(4) 3_677 ?
C2 C3 1.420(3) . ?
C3 C4 1.348(3) . ?
C5 C6 1.511(3) . ?
C6 C7 1.518(3) . ?
C7 C8 1.522(3) . ?

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
C4 S1 C1 91.60(9) . . ?
C2 S2 C5 101.73(9) . . ?
C2 C1 C1 129.6(2) . 3_677 ?
C2 C1 S1 109.07(14) . . ?
C1 C1 S1 121.35(18) 3_677 . ?
C1 C2 C3 114.38(17) . . ?
C1 C2 S2 124.46(15) . . ?
C3 C2 S2 121.07(14) . . ?
C4 C3 C2 111.48(17) . . ?
C3 C4 S1 113.45(15) . . ?
C3 C4 Br1 127.41(15) . . ?
S1 C4 Br1 119.13(11) . . ?
C6 C5 S2 113.69(15) . . ?
C5 C6 C7 111.80(18) . . ?
C6 C7 C8 113.38(19) . . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.056

_shelx_res_file                  
; 
  
    ic18383.res created by SHELXL-2014/7 
  
  
TITL ic18383 in P2(1)/c 
CELL 0.71073  11.25730  16.40720   5.28530  90.0000 102.7228  90.0000 
ZERR    2.00   0.00030   0.00050   0.00020   0.0000   0.0011   0.0000 
LATT 1 
SYMM -X, 0.5+Y, 0.5-Z 
SFAC C  H  S  Br 
UNIT 32  40  8  4 
OMIT -3 55.00 
OMIT 1 1 0 
OMIT 0 2 0 
L.S. 10 
ACTA 
BOND 
FMAP 2 
PLAN 20 
SIZE 0.031 0.071 0.408 
TEMP -73.150 
WGHT    0.018300    0.606500 
FVAR       0.17375 
BR1   4    0.301465    0.837831    0.220869    11.00000    0.03543    0.03728 = 
         0.02823   -0.00601    0.00563   -0.00553 
S1    3    0.364820    0.973492    0.636749    11.00000    0.02326    0.02726 = 
         0.02526   -0.00045    0.00513    0.00166 
S2    3    0.677619    0.863111    1.127084    11.00000    0.02947    0.02821 = 
         0.03169    0.00570    0.00536    0.00557 
C1    1    0.488107    0.967928    0.903509    11.00000    0.02096    0.02408 = 
         0.02222    0.00345    0.00709   -0.00084 
C2    1    0.550832    0.895680    0.890681    11.00000    0.02426    0.02519 = 
         0.02558    0.00382    0.00784    0.00017 
C3    1    0.500133    0.845804    0.674360    11.00000    0.02942    0.02372 = 
         0.03080   -0.00140    0.01086   -0.00084 
AFIX  43 
H3    2    0.532806    0.794757    0.638817    11.00000   -1.20000 
AFIX   0 
C4    1    0.399769    0.880007    0.525704    11.00000    0.02831    0.02677 = 
         0.02414   -0.00225    0.00974   -0.00401 
C5    1    0.802791    0.913811    1.020899    11.00000    0.02631    0.03118 = 
         0.03848   -0.00136    0.00448    0.00233 
AFIX  23 
H5A   2    0.771448    0.964103    0.925756    11.00000   -1.20000 
H5B   2    0.865116    0.930059    1.175732    11.00000   -1.20000 
AFIX   0 
C6    1    0.862436    0.861576    0.848660    11.00000    0.03183    0.03620 = 
         0.03613   -0.00559    0.00682    0.00057 
AFIX  23 
H6A   2    0.802559    0.849547    0.685607    11.00000   -1.20000 
H6B   2    0.887899    0.809169    0.936891    11.00000   -1.20000 
AFIX   0 
C7    1    0.972638    0.903263    0.784971    11.00000    0.03663    0.04133 = 
         0.04673   -0.00823    0.01350   -0.00288 
AFIX  23 
H7A   2    1.028699    0.919737    0.948761    11.00000   -1.20000 
H7B   2    0.945609    0.953367    0.684312    11.00000   -1.20000 
AFIX   0 
C8    1    1.041591    0.849727    0.630680    11.00000    0.04025    0.05362 = 
         0.05398   -0.00913    0.01904    0.00064 
AFIX 137 
H8A   2    1.072290    0.801251    0.732645    11.00000   -1.50000 
H8B   2    1.110134    0.880411    0.591928    11.00000   -1.50000 
H8C   2    0.986735    0.833056    0.468152    11.00000   -1.50000 
AFIX   0 
HKLF 4 
  
REM  ic18383 in P2(1)/c 
REM R1 =  0.0216 for    1944 Fo > 4sig(Fo)  and  0.0272 for all    2181 data 
REM    101 parameters refined using      0 restraints 
  
END 
  
WGHT      0.0181      0.6066 
  
REM Highest difference peak  0.627,  deepest hole -0.185,  1-sigma level  0.056 
Q1    1   0.5808  0.7618  0.6422  11.00000  0.05    0.63 
Q2    1   0.3638  0.8394  0.3636  11.00000  0.05    0.35 
Q3    1   0.3791  0.9200  0.5812  11.00000  0.05    0.32 
Q4    1   0.5355  0.9399  0.8750  11.00000  0.05    0.31 
Q5    1   0.7287  0.9023  1.0717  11.00000  0.05    0.30 
Q6    1   0.4334  0.9718  0.7958  11.00000  0.05    0.29 
Q7    1   0.4620  0.8744  0.5852  11.00000  0.05    0.28 
Q8    1   0.4974  0.9209  0.9340  11.00000  0.05    0.26 
Q9    1   0.5375  0.8782  0.7656  11.00000  0.05    0.26 
Q10   1   0.6013  0.8820  1.0007  11.00000  0.05    0.24 
Q11   1   0.3838  0.8771  0.2803  11.00000  0.05    0.21 
Q12   1   0.4253  0.8429  0.6143  11.00000  0.05    0.21 
Q13   1   1.0791  0.8210  0.7232  11.00000  0.05    0.20 
Q14   1   0.2712  0.8814  0.1986  11.00000  0.05    0.20 
Q15   1   0.2608  0.8141  0.2843  11.00000  0.05    0.20 
Q16   1   1.0272  0.8725  0.7454  11.00000  0.05    0.20 
Q17   1   0.3524  0.7874  0.2256  11.00000  0.05    0.19 
Q18   1   0.5000  1.0000  1.0000  10.50000  0.05    0.19 
Q19   1   0.9162  0.8776  0.8270  11.00000  0.05    0.18 
Q20   1   0.5221  0.8249  1.1713  11.00000  0.05    0.18 
;
_shelx_res_checksum              48854
####################################################################### 
# 
# 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_ic18317
_database_code_depnum_ccdc_archive 'CCDC 1980006'
loop_
_audit_author_name
_audit_author_address
'Sureshraju Vegiraju'
;National Central University
Taiwan
;
_audit_update_record             
;
2020-01-25 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Br2-SBT-ph
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H12 Br2 S4'
_chemical_formula_weight         540.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   8.7235(3)
_cell_length_b                   5.3403(2)
_cell_length_c                   21.4604(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.4025(7)
_cell_angle_gamma                90
_cell_volume                     983.32(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      5.16
_cell_measurement_theta_max      70.10

_exptl_crystal_description       needle
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_F_000             532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    9.211
_shelx_estimated_absorpt_T_min   0.150
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4160
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6428
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         5.202
_diffrn_reflns_theta_max         69.883
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1863
_reflns_number_gt                1839
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+0.4821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1863
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0494
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.005
_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_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
Br1 Br 0.20745(2) 0.62830(4) 1.10545(2) 0.03886(9) Uani 1 1 d . . . . .
S1 S 0.47006(4) 0.29918(8) 1.06817(2) 0.02983(11) Uani 1 1 d . . . . .
S2 S 0.18992(5) -0.14856(8) 0.92475(2) 0.03267(11) Uani 1 1 d . . . . .
C1 C 0.27570(19) 0.3774(3) 1.05573(8) 0.0314(4) Uani 1 1 d . . . . .
C2 C 0.18789(18) 0.2433(3) 1.00963(8) 0.0330(4) Uani 1 1 d . . . . .
H2 H 0.0784 0.2628 0.9970 0.040 Uiso 1 1 calc R U . . .
C3 C 0.27922(18) 0.0684(3) 0.98212(7) 0.0289(3) Uani 1 1 d . . . . .
C4 C 0.43656(18) 0.0740(3) 1.00799(7) 0.0262(3) Uani 1 1 d . . . . .
C5 C 0.12586(18) 0.0470(3) 0.85825(7) 0.0302(3) Uani 1 1 d . . . . .
C6 C -0.0113(2) -0.0205(4) 0.81767(9) 0.0410(4) Uani 1 1 d . . . . .
H6 H -0.0687 -0.1628 0.8268 0.049 Uiso 1 1 calc R U . . .
C7 C -0.0633(3) 0.1214(5) 0.76390(10) 0.0554(6) Uani 1 1 d . . . . .
H7 H -0.1557 0.0743 0.7357 0.066 Uiso 1 1 calc R U . . .
C8 C 0.0183(3) 0.3301(5) 0.75115(9) 0.0591(6) Uani 1 1 d . . . . .
H8 H -0.0188 0.4282 0.7146 0.071 Uiso 1 1 calc R U . . .
C9 C 0.1550(3) 0.3977(4) 0.79179(10) 0.0523(5) Uani 1 1 d . . . . .
H9 H 0.2113 0.5416 0.7829 0.063 Uiso 1 1 calc R U . . .
C10 C 0.2088(2) 0.2560(4) 0.84494(8) 0.0395(4) Uani 1 1 d . . . . .
H10 H 0.3026 0.3014 0.8724 0.047 Uiso 1 1 calc R U . . .

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
Br1 0.04428(13) 0.04153(13) 0.03086(12) -0.00372(7) 0.00706(8) 0.01242(7)
S1 0.02917(19) 0.0364(2) 0.02248(18) -0.00409(15) 0.00093(14) 0.00308(16)
S2 0.0284(2) 0.0314(2) 0.0352(2) -0.00327(16) -0.00236(15) -0.00144(15)
C1 0.0333(8) 0.0350(9) 0.0263(8) 0.0020(6) 0.0061(6) 0.0076(7)
C2 0.0282(8) 0.0383(10) 0.0314(8) 0.0005(7) 0.0024(6) 0.0044(7)
C3 0.0275(7) 0.0325(8) 0.0253(7) 0.0009(6) 0.0012(6) 0.0007(6)
C4 0.0286(7) 0.0297(8) 0.0195(7) 0.0021(6) 0.0025(5) 0.0002(6)
C5 0.0302(8) 0.0328(8) 0.0269(7) -0.0084(7) 0.0032(6) 0.0038(7)
C6 0.0394(9) 0.0411(10) 0.0386(9) -0.0121(8) -0.0034(7) 0.0037(8)
C7 0.0603(13) 0.0620(15) 0.0356(10) -0.0162(9) -0.0133(9) 0.0157(10)
C8 0.0923(18) 0.0571(14) 0.0255(9) -0.0015(9) 0.0044(10) 0.0233(13)
C9 0.0811(15) 0.0413(11) 0.0391(11) -0.0002(8) 0.0226(10) 0.0030(10)
C10 0.0451(10) 0.0403(10) 0.0337(9) -0.0074(8) 0.0090(7) -0.0035(8)

_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
Br1 C1 1.8756(16) . ?
S1 C1 1.7195(17) . ?
S1 C4 1.7504(16) . ?
S2 C3 1.7660(17) . ?
S2 C5 1.7752(17) . ?
C1 C2 1.343(2) . ?
C2 C3 1.423(2) . ?
C3 C4 1.385(2) . ?
C4 C4 1.450(3) 3_657 ?
C5 C10 1.388(3) . ?
C5 C6 1.394(2) . ?
C6 C7 1.387(3) . ?
C7 C8 1.376(4) . ?
C8 C9 1.392(4) . ?
C9 C10 1.379(3) . ?

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 91.36(8) . . ?
C3 S2 C5 102.11(8) . . ?
C2 C1 S1 113.58(12) . . ?
C2 C1 Br1 127.04(13) . . ?
S1 C1 Br1 119.38(10) . . ?
C1 C2 C3 111.58(14) . . ?
C4 C3 C2 114.09(15) . . ?
C4 C3 S2 125.04(13) . . ?
C2 C3 S2 120.68(12) . . ?
C3 C4 C4 129.56(19) . 3_657 ?
C3 C4 S1 109.38(12) . . ?
C4 C4 S1 121.05(15) 3_657 . ?
C10 C5 C6 119.99(17) . . ?
C10 C5 S2 122.57(13) . . ?
C6 C5 S2 117.41(14) . . ?
C7 C6 C5 119.6(2) . . ?
C8 C7 C6 120.3(2) . . ?
C7 C8 C9 120.0(2) . . ?
C10 C9 C8 120.1(2) . . ?
C9 C10 C5 119.96(19) . . ?

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053

_shelx_res_file                  
; 
  
    ic18317.res created by SHELXL-2014/7 
  
  
TITL ic18317 in P2(1)/n 
CELL 1.54178   8.72350   5.34030  21.46040  90.0000 100.4025  90.0000 
ZERR    2.00   0.00030   0.00020   0.00070   0.0000   0.0007   0.0000 
LATT 1 
SYMM 0.5-X, 0.5+Y, 0.5-Z 
SFAC C  H  S  Br 
UNIT 40  24  8  4 
OMIT -3 140 
L.S. 10 
ACTA 
BOND 
FMAP 2 
PLAN 20 
SIZE 0.038 0.135 0.331 
TEMP -73.150 
WGHT    0.021000    0.482100 
FVAR       0.24649 
BR1   4    0.207448    0.628304    1.105446    11.00000    0.04428    0.04153 = 
         0.03086   -0.00372    0.00706    0.01242 
S1    3    0.470058    0.299176    1.068174    11.00000    0.02917    0.03644 = 
         0.02248   -0.00409    0.00093    0.00308 
S2    3    0.189924   -0.148564    0.924750    11.00000    0.02840    0.03141 = 
         0.03519   -0.00327   -0.00236   -0.00144 
C1    1    0.275704    0.377375    1.055733    11.00000    0.03329    0.03500 = 
         0.02628    0.00196    0.00608    0.00762 
C2    1    0.187887    0.243307    1.009627    11.00000    0.02816    0.03833 = 
         0.03137    0.00052    0.00235    0.00441 
AFIX  43 
H2    2    0.078447    0.262830    0.996958    11.00000   -1.20000 
AFIX   0 
C3    1    0.279224    0.068377    0.982123    11.00000    0.02750    0.03253 = 
         0.02533    0.00094    0.00120    0.00071 
C4    1    0.436561    0.073955    1.007990    11.00000    0.02859    0.02973 = 
         0.01955    0.00207    0.00245    0.00017 
C5    1    0.125855    0.046956    0.858248    11.00000    0.03017    0.03282 = 
         0.02693   -0.00838    0.00318    0.00376 
C6    1   -0.011283   -0.020490    0.817668    11.00000    0.03941    0.04108 = 
         0.03862   -0.01212   -0.00340    0.00369 
AFIX  43 
H6    2   -0.068735   -0.162791    0.826796    11.00000   -1.20000 
AFIX   0 
C7    1   -0.063326    0.121402    0.763897    11.00000    0.06033    0.06197 = 
         0.03556   -0.01622   -0.01335    0.01573 
AFIX  43 
H7    2   -0.155727    0.074315    0.735724    11.00000   -1.20000 
AFIX   0 
C8    1    0.018260    0.330146    0.751149    11.00000    0.09229    0.05707 = 
         0.02551   -0.00148    0.00444    0.02332 
AFIX  43 
H8    2   -0.018762    0.428196    0.714590    11.00000   -1.20000 
AFIX   0 
C9    1    0.154984    0.397684    0.791789    11.00000    0.08105    0.04125 = 
         0.03905   -0.00015    0.02257    0.00303 
AFIX  43 
H9    2    0.211290    0.541623    0.782888    11.00000   -1.20000 
AFIX   0 
C10   1    0.208805    0.255959    0.844945    11.00000    0.04511    0.04029 = 
         0.03366   -0.00741    0.00896   -0.00346 
AFIX  43 
H10   2    0.302621    0.301375    0.872445    11.00000   -1.20000 
  
AFIX   0 
HKLF 4 
  
REM  ic18317 in P2(1)/n 
REM R1 =  0.0193 for    1839 Fo > 4sig(Fo)  and  0.0194 for all    1863 data 
REM    118 parameters refined using      0 restraints 
  
END 
  
WGHT      0.0209      0.4879 
  
REM Highest difference peak  0.269,  deepest hole -0.298,  1-sigma level  0.053 
Q1    1   0.4540  0.1700  1.0297  11.00000  0.05    0.27 
Q2    1   0.3656  0.3509  1.0633  11.00000  0.05    0.25 
Q3    1   0.3727  0.0959  0.9893  11.00000  0.05    0.24 
Q4    1   0.5000  0.0000  1.0000  10.50000  0.05    0.24 
Q5    1   0.1692 -0.0330  0.8883  11.00000  0.05    0.24 
Q6    1   0.1124  0.3052  0.7660  11.00000  0.05    0.22 
Q7    1   0.2168  0.6410  1.1740  11.00000  0.05    0.21 
Q8    1   0.2454  0.1605  0.9987  11.00000  0.05    0.21 
Q9    1   0.1848  0.7813  1.0645  11.00000  0.05    0.19 
Q10   1   0.2218  0.3585  1.0171  11.00000  0.05    0.18 
Q11   1   0.1956  0.6254  1.0433  11.00000  0.05    0.17 
Q12   1   0.0762 -0.0342  0.8291  11.00000  0.05    0.17 
Q13   1   0.0099  0.1780  0.7526  11.00000  0.05    0.17 
Q14   1  -0.0169  0.0316  0.7826  11.00000  0.05    0.17 
Q15   1   0.1943  0.4997  1.1337  11.00000  0.05    0.16 
Q16   1  -0.0898  0.2800  0.7241  11.00000  0.05    0.16 
Q17   1   0.2167  0.2707  1.0430  11.00000  0.05    0.15 
Q18   1   0.5237  0.1862  1.1127  11.00000  0.05    0.15 
Q19   1   0.2585  0.4787  1.0776  11.00000  0.05    0.15 
Q20   1   0.3053  0.6848  1.1108  11.00000  0.05    0.15 
;
_shelx_res_checksum              10102
####################################################################### 
# 
# 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_15ot20_0m
_database_code_depnum_ccdc_archive 'CCDC 1980005'
loop_
_audit_author_name
_audit_author_address
'Sureshraju Vegiraju'
;National Central University
Taiwan
;
_audit_update_record             
;
2020-01-25 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H11 S2'
_chemical_formula_weight         171.29

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   12.1588(6)
_cell_length_b                   12.7015(7)
_cell_length_c                   12.2296(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.400(2)
_cell_angle_gamma                90.00
_cell_volume                     1811.84(16)
_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       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8288
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5747
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         28.30
_reflns_number_total             2108
_reflns_number_gt                1879
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0426P)²+0.8091P] 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         2108
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_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 0.25125(3) 0.16245(3) 0.27871(3) 0.04071(12) Uani 1 1 d . . .
S2 S -0.08867(3) 0.22681(3) 0.06882(3) 0.04426(13) Uani 1 1 d . . .
C1 C 0.17111(17) -0.03713(15) 0.3071(2) 0.0658(5) Uani 1 1 d . . .
H4 H 0.1843 -0.1117 0.3112 0.099 Uiso 1 1 calc R . .
H1 H 0.1009 -0.0223 0.2495 0.099 Uiso 1 1 calc R . .
H2 H 0.1658 -0.0120 0.3794 0.099 Uiso 1 1 calc R . .
C2 C 0.26990(13) 0.01766(12) 0.27720(13) 0.0415(3) Uani 1 1 d . . .
C3 C 0.12009(12) 0.18591(10) 0.17541(12) 0.0342(3) Uani 1 1 d . . .
C4 C 0.01477(11) 0.20087(10) 0.19607(10) 0.0313(3) Uani 1 1 d . . .
C5 C 0.11395(14) 0.19565(13) 0.05769(13) 0.0443(3) Uani 1 1 d . . .
H3 H 0.1769 0.1876 0.0295 0.053 Uiso 1 1 calc R . .
C6 C 0.00769(15) 0.21773(14) -0.00841(13) 0.0493(4) Uani 1 1 d . . .
H11 H -0.0109 0.2269 -0.0870 0.059 Uiso 1 1 calc R . .
C7 C 0.38156(17) -0.00029(18) 0.3696(2) 0.0725(6) Uani 1 1 d . . .
H6 H 0.4425 0.0365 0.3502 0.109 Uiso 1 1 calc R . .
H7 H 0.3985 -0.0742 0.3760 0.109 Uiso 1 1 calc R . .
H5 H 0.3743 0.0256 0.4410 0.109 Uiso 1 1 calc R . .
C8 C 0.2787(2) -0.01914(18) 0.16209(18) 0.0738(6) Uani 1 1 d . . .
H8 H 0.3368 0.0208 0.1413 0.111 Uiso 1 1 calc R . .
H10 H 0.2064 -0.0090 0.1059 0.111 Uiso 1 1 calc R . .
H9 H 0.2985 -0.0925 0.1662 0.111 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 0.02969(19) 0.0400(2) 0.0472(2) -0.00490(14) 0.00243(15) -0.00015(14)
S2 0.0378(2) 0.0580(2) 0.03186(19) 0.00568(15) 0.00157(15) 0.00736(16)
C1 0.0659(12) 0.0451(9) 0.0907(15) 0.0098(9) 0.0290(11) 0.0003(9)
C2 0.0392(7) 0.0409(7) 0.0422(8) -0.0016(6) 0.0079(6) 0.0105(6)
C3 0.0328(7) 0.0310(6) 0.0368(7) 0.0011(5) 0.0067(5) 0.0007(5)
C4 0.0315(6) 0.0290(6) 0.0297(6) 0.0011(5) 0.0027(5) 0.0004(5)
C5 0.0465(9) 0.0481(8) 0.0417(8) 0.0032(6) 0.0177(7) 0.0029(7)
C6 0.0564(10) 0.0592(10) 0.0312(7) 0.0060(6) 0.0106(7) 0.0050(8)
C7 0.0547(11) 0.0692(12) 0.0773(14) 0.0029(10) -0.0078(10) 0.0222(10)
C8 0.0987(16) 0.0670(12) 0.0602(12) -0.0115(10) 0.0298(11) 0.0224(12)

_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 1.7579(14) . ?
S1 C2 1.8537(16) . ?
S2 C6 1.7038(17) . ?
S2 C4 1.7341(13) . ?
C1 C2 1.519(2) . ?
C1 H4 0.9600 . ?
C1 H1 0.9600 . ?
C1 H2 0.9600 . ?
C2 C8 1.515(2) . ?
C2 C7 1.518(2) . ?
C3 C4 1.3865(19) . ?
C3 C5 1.4258(19) . ?
C4 C4 1.462(3) 2 ?
C5 C6 1.346(2) . ?
C5 H3 0.9300 . ?
C6 H11 0.9300 . ?
C7 H6 0.9600 . ?
C7 H7 0.9600 . ?
C7 H5 0.9600 . ?
C8 H8 0.9600 . ?
C8 H10 0.9600 . ?
C8 H9 0.9600 . ?

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 C2 104.46(7) . . ?
C6 S2 C4 92.67(7) . . ?
C2 C1 H4 109.5 . . ?
C2 C1 H1 109.5 . . ?
H4 C1 H1 109.5 . . ?
C2 C1 H2 109.5 . . ?
H4 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
C8 C2 C7 111.22(16) . . ?
C8 C2 C1 110.50(17) . . ?
C7 C2 C1 110.72(16) . . ?
C8 C2 S1 110.87(13) . . ?
C7 C2 S1 103.16(12) . . ?
C1 C2 S1 110.17(11) . . ?
C4 C3 C5 112.61(13) . . ?
C4 C3 S1 126.11(11) . . ?
C5 C3 S1 121.24(11) . . ?
C3 C4 C4 129.74(15) . 2 ?
C3 C4 S2 109.61(10) . . ?
C4 C4 S2 120.60(13) 2 . ?
C6 C5 C3 113.09(14) . . ?
C6 C5 H3 123.5 . . ?
C3 C5 H3 123.5 . . ?
C5 C6 S2 112.02(12) . . ?
C5 C6 H11 124.0 . . ?
S2 C6 H11 124.0 . . ?
C2 C7 H6 109.5 . . ?
C2 C7 H7 109.5 . . ?
H6 C7 H7 109.5 . . ?
C2 C7 H5 109.5 . . ?
H6 C7 H5 109.5 . . ?
H7 C7 H5 109.5 . . ?
C2 C8 H8 109.5 . . ?
C2 C8 H10 109.5 . . ?
H8 C8 H10 109.5 . . ?
C2 C8 H9 109.5 . . ?
H8 C8 H9 109.5 . . ?
H10 C8 H9 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S1 C2 C8 62.59(14) . . . . ?
C3 S1 C2 C7 -178.26(12) . . . . ?
C3 S1 C2 C1 -60.04(14) . . . . ?
C2 S1 C3 C4 98.27(13) . . . . ?
C2 S1 C3 C5 -84.33(13) . . . . ?
C5 C3 C4 C4 -177.83(9) . . . 2 ?
S1 C3 C4 C4 -0.24(17) . . . 2 ?
C5 C3 C4 S2 -0.10(15) . . . . ?
S1 C3 C4 S2 177.49(8) . . . . ?
C6 S2 C4 C3 -0.07(11) . . . . ?
C6 S2 C4 C4 177.90(7) . . . 2 ?
C4 C3 C5 C6 0.3(2) . . . . ?
S1 C3 C5 C6 -177.44(12) . . . . ?
C3 C5 C6 S2 -0.33(19) . . . . ?
C4 S2 C6 C5 0.23(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.934
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.062
