# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 2223524'
loop_
_audit_author_name
_audit_author_address
'Noriharu Nagao'
;Meiji University
Japan
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C14 H6 S2'
_chemical_formula_moiety         'C14 H6 S2'
_chemical_formula_weight         238.32
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.2173(14)
_cell_length_b                   7.2881(8)
_cell_length_c                   5.7720(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.868(10)
_cell_angle_gamma                90.0000
_cell_volume                     513.89(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2240
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      29.51
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             244.00
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  0.995

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            6153
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_theta_max         30.317
_diffrn_reflns_theta_min         3.255
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             1408
_reflns_number_gt                928
_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          0.1008
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.0983
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1408
_refine_ls_number_parameters     73
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0350P)²+0.3984P] 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         0.34
_refine_diff_density_min         -0.24
_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 0.89786(6) 1.01498(10) 0.76262(12) 0.0393(2) Uani 1 1 d . . . . .
C1 C 0.5333(2) 0.9201(3) 0.2743(4) 0.0271(5) Uani 1 1 d . . . . .
H1 H 0.5545 0.8693 0.1301 0.033 Uiso 1 1 calc R U . . .
C2 C 0.6061(2) 0.9660(3) 0.4518(4) 0.0263(5) Uani 1 1 d . . . . .
C3 C 0.5739(2) 1.0427(3) 0.6675(4) 0.0260(5) Uani 1 1 d . . . . .
C4 C 0.6916(2) 1.0458(3) 0.7476(4) 0.0280(5) Uani 1 1 d . . . . .
C5 C 0.7235(2) 0.9667(3) 0.5296(4) 0.0292(5) Uani 1 1 d . . . . .
C6 C 0.8315(2) 0.9397(4) 0.5096(5) 0.0342(6) Uani 1 1 d . . . . .
H6 H 0.8664 0.8880 0.3789 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7756(2) 1.0803(4) 0.8934(4) 0.0328(6) Uani 1 1 d . . . . .
H7 H 0.7697 1.1321 1.0438 0.039 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_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 C6 1.748(3) . ?
S1 C7 1.749(3) . ?
C1 C3 1.384(3) 3_676 ?
C1 C2 1.387(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.425(3) . ?
C2 C5 1.496(3) . ?
C3 C1 1.384(3) 3_676 ?
C3 C4 1.505(3) . ?
C4 C7 1.341(3) . ?
C4 C5 1.443(3) . ?
C5 C6 1.342(4) . ?
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
C6 S1 C7 93.34(12) . . ?
C3 C1 C2 111.8(2) 3_676 . ?
C3 C1 H1 124.1 3_676 . ?
C2 C1 H1 124.1 . . ?
C1 C2 C3 123.9(2) . . ?
C1 C2 C5 145.4(2) . . ?
C3 C2 C5 90.71(19) . . ?
C1 C3 C2 124.3(2) 3_676 . ?
C1 C3 C4 145.7(2) 3_676 . ?
C2 C3 C4 89.96(19) . . ?
C7 C4 C5 114.1(2) . . ?
C7 C4 C3 156.2(2) . . ?
C5 C4 C3 89.70(19) . . ?
C6 C5 C4 114.3(2) . . ?
C6 C5 C2 156.0(2) . . ?
C4 C5 C2 89.63(19) . . ?
C5 C6 S1 109.1(2) . . ?
C5 C6 H6 125.5 . . ?
S1 C6 H6 125.5 . . ?
C4 C7 S1 109.16(19) . . ?
C4 C7 H7 125.4 . . ?
S1 C7 H7 125.4 . . ?

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 C1 C2 C3 -0.2(4) 3_676 . . . ?
C3 C1 C2 C5 177.8(3) 3_676 . . . ?
C1 C2 C3 C1 0.3(4) . . . 3_676 ?
C5 C2 C3 C1 -178.6(2) . . . 3_676 ?
C1 C2 C3 C4 179.3(2) . . . . ?
C5 C2 C3 C4 0.42(18) . . . . ?
C1 C3 C4 C7 -3.8(8) 3_676 . . . ?
C2 C3 C4 C7 177.6(6) . . . . ?
C1 C3 C4 C5 178.1(4) 3_676 . . . ?
C2 C3 C4 C5 -0.44(18) . . . . ?
C7 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 C6 179.6(2) . . . . ?
C7 C4 C5 C2 -178.7(2) . . . . ?
C3 C4 C5 C2 0.42(18) . . . . ?
C1 C2 C5 C6 3.1(8) . . . . ?
C3 C2 C5 C6 -178.6(6) . . . . ?
C1 C2 C5 C4 -178.8(4) . . . . ?
C3 C2 C5 C4 -0.44(19) . . . . ?
C4 C5 C6 S1 -0.7(3) . . . . ?
C2 C5 C6 S1 177.3(5) . . . . ?
C7 S1 C6 C5 0.6(2) . . . . ?
C5 C4 C7 S1 0.0(3) . . . . ?
C3 C4 C7 S1 -177.9(5) . . . . ?
C6 S1 C7 C4 -0.3(2) . . . . ?


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


####################################################################### 
# 
# 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_xcalibur_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2223525'
loop_
_audit_author_name
_audit_author_address
'Noriharu Nagao'
;Meiji University
Japan
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C18 H14 S2'
_chemical_formula_moiety         'C18 H14 S2'
_chemical_formula_weight         294.43
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   5.9039(2)
_cell_length_b                   16.2762(6)
_cell_length_c                   7.6534(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.902(4)
_cell_angle_gamma                90.0000
_cell_volume                     726.58(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7631
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      30.31
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             308.00
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.965

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            8877
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_theta_max         30.267
_diffrn_reflns_theta_min         2.971
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             1965
_reflns_number_gt                1847
_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          0.0343
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0930
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1965
_refine_ls_number_parameters     93
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0563P)²+0.2293P] 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         0.35
_refine_diff_density_min         -0.30
_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 -0.07443(5) 0.20639(2) 0.69660(4) 0.02764(12) Uani 1 1 d . . . . .
C1 C 0.34196(19) -0.06859(7) 0.93158(15) 0.0227(2) Uani 1 1 d . . . . .
H1 H 0.2416 -0.1122 0.8885 0.027 Uiso 1 1 calc R U . . .
C2 C 0.29353(18) 0.01406(7) 0.89981(14) 0.0217(2) Uani 1 1 d . . . . .
C3 C 0.44407(19) 0.07968(6) 0.96550(14) 0.0217(2) Uani 1 1 d . . . . .
C4 C 0.1993(2) 0.21733(7) 0.82770(16) 0.0253(2) Uani 1 1 d . . . . .
C5 C 0.27523(19) 0.14120(7) 0.87565(15) 0.0230(2) Uani 1 1 d . . . . .
C6 C 0.12390(19) 0.07491(7) 0.80887(14) 0.0227(2) Uani 1 1 d . . . . .
C7 C -0.07355(18) 0.09782(8) 0.70645(14) 0.0242(2) Uani 1 1 d . . . . .
C8 C 0.3054(2) 0.30029(7) 0.86389(19) 0.0328(3) Uani 1 1 d . . . . .
H8A H 0.2182 0.3314 0.9408 0.039 Uiso 1 1 calc R U . . .
H8B H 0.3032 0.3299 0.7521 0.039 Uiso 1 1 calc R U . . .
H8C H 0.4642 0.2940 0.9225 0.039 Uiso 1 1 calc R U . . .
C9 C -0.2670(2) 0.04869(8) 0.60938(17) 0.0306(3) Uani 1 1 d . . . . .
H9A H -0.2646 0.0525 0.4819 0.037 Uiso 1 1 calc R U . . .
H9B H -0.4128 0.0702 0.6361 0.037 Uiso 1 1 calc R U . . .
H9C H -0.2504 -0.0089 0.6465 0.037 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_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 C7 1.7686(13) . ?
S1 C4 1.7746(12) . ?
C1 C2 1.3889(15) . ?
C1 C3 1.3932(15) 3_657 ?
C1 H1 0.9500 . ?
C2 C3 1.4300(14) . ?
C2 C6 1.5008(15) . ?
C3 C1 1.3932(15) 3_657 ?
C3 C5 1.5023(15) . ?
C4 C5 1.3491(16) . ?
C4 C8 1.4960(16) . ?
C5 C6 1.4430(15) . ?
C6 C7 1.3527(15) . ?
C7 C9 1.4944(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
C7 S1 C4 94.58(5) . . ?
C2 C1 C3 111.63(9) . 3_657 ?
C2 C1 H1 124.2 . . ?
C3 C1 H1 124.2 3_657 . ?
C1 C2 C3 124.19(10) . . ?
C1 C2 C6 145.57(10) . . ?
C3 C2 C6 90.23(9) . . ?
C1 C3 C2 124.18(10) 3_657 . ?
C1 C3 C5 145.54(10) 3_657 . ?
C2 C3 C5 90.26(8) . . ?
C5 C4 C8 131.83(11) . . ?
C5 C4 S1 107.26(8) . . ?
C8 C4 S1 120.91(9) . . ?
C4 C5 C6 115.41(10) . . ?
C4 C5 C3 154.90(11) . . ?
C6 C5 C3 89.68(9) . . ?
C7 C6 C5 115.46(10) . . ?
C7 C6 C2 154.70(11) . . ?
C5 C6 C2 89.83(8) . . ?
C6 C7 C9 131.63(12) . . ?
C6 C7 S1 107.26(8) . . ?
C9 C7 S1 121.10(9) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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 C1 C2 C3 -0.35(17) 3_657 . . . ?
C3 C1 C2 C6 178.20(15) 3_657 . . . ?
C1 C2 C3 C1 0.39(19) . . . 3_657 ?
C6 C2 C3 C1 -178.79(11) . . . 3_657 ?
C1 C2 C3 C5 179.39(11) . . . . ?
C6 C2 C3 C5 0.20(8) . . . . ?
C7 S1 C4 C5 -1.46(9) . . . . ?
C7 S1 C4 C8 177.62(11) . . . . ?
C8 C4 C5 C6 -177.98(13) . . . . ?
S1 C4 C5 C6 0.96(13) . . . . ?
C8 C4 C5 C3 0.4(4) . . . . ?
S1 C4 C5 C3 179.4(2) . . . . ?
C1 C3 C5 C4 -0.3(4) 3_657 . . . ?
C2 C3 C5 C4 -178.8(2) . . . . ?
C1 C3 C5 C6 178.31(17) 3_657 . . . ?
C2 C3 C5 C6 -0.21(8) . . . . ?
C4 C5 C6 C7 0.26(15) . . . . ?
C3 C5 C6 C7 -179.07(10) . . . . ?
C4 C5 C6 C2 179.53(11) . . . . ?
C3 C5 C6 C2 0.20(8) . . . . ?
C1 C2 C6 C7 -0.6(4) . . . . ?
C3 C2 C6 C7 178.3(2) . . . . ?
C1 C2 C6 C5 -179.02(17) . . . . ?
C3 C2 C6 C5 -0.21(8) . . . . ?
C5 C6 C7 C9 177.64(12) . . . . ?
C2 C6 C7 C9 -0.7(3) . . . . ?
C5 C6 C7 S1 -1.33(12) . . . . ?
C2 C6 C7 S1 -179.6(2) . . . . ?
C4 S1 C7 C6 1.59(9) . . . . ?
C4 S1 C7 C9 -177.51(10) . . . . ?


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


