# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_ky111_autored
_database_code_depnum_ccdc_archive 'CCDC 2232152'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;UNIV Angers, UMR CNRS
France
;
_audit_update_record             
;
2022-12-21 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;

_audit_creation_date             2022-06-07T15:44:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C8 H6 Br2 O3 S2'
_chemical_formula_sum            'C8 H6 Br2 O3 S2'
_chemical_formula_weight         374.07

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   25.0891(6)
_cell_length_b                   9.7366(2)
_cell_length_c                   9.1903(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2245.03(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3869
_cell_measurement_theta_min      3.497
_cell_measurement_theta_max      75.92

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.038
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_F_000             1440

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    12.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.35601
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_number            6496
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.523
_diffrn_reflns_theta_max         76.203
_diffrn_reflns_theta_full        70
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.98
_diffrn_reflns_point_group_measured_fraction_max 0.959
_reflns_Friedel_coverage         0
_reflns_number_total             2255
_reflns_number_gt                2063
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+1.3450P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2255
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0782
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.45
_refine_diff_density_rms         0.09

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.69325(13) 0.8185(3) 0.3732(3) 0.0351(6) Uani 1 1 d . . . . .
C2 C 0.68536(13) 0.7847(3) 0.5108(3) 0.0367(6) Uani 1 1 d . . . . .
H2 H 0.706426 0.820166 0.585079 0.044 Uiso 1 1 calc R U . . .
C3 C 0.64082(11) 0.6866(3) 0.5411(3) 0.0288(5) Uani 1 1 d . . . . .
H3 H 0.654293 0.604341 0.590336 0.035 Uiso 1 1 calc R U . . .
C4 C 0.61330(11) 0.6474(3) 0.3962(3) 0.0275(5) Uani 1 1 d . . . . .
H4 H 0.614359 0.54758 0.382945 0.033 Uiso 1 1 calc R U . . .
C5 C 0.55539(12) 0.6958(3) 0.4069(3) 0.0318(6) Uani 1 1 d . . . . .
H5 H 0.531856 0.661156 0.330051 0.038 Uiso 1 1 calc R U . . .
C6 C 0.55139(13) 0.8474(3) 0.4345(3) 0.0374(6) Uani 1 1 d . . . . .
H6 H 0.535167 0.909988 0.372223 0.045 Uiso 1 1 calc R U . . .
C7 C 0.57433(14) 0.8798(3) 0.5607(3) 0.0397(7) Uani 1 1 d . . . . .
H7 H 0.576753 0.967992 0.598987 0.048 Uiso 1 1 calc R U . . .
C8 C 0.59543(13) 0.7536(3) 0.6311(3) 0.0333(6) Uani 1 1 d . . . . .
S1 S 0.65044(3) 0.73045(7) 0.25224(7) 0.03034(16) Uani 1 1 d . . . . .
S2 S 0.53772(3) 0.63910(8) 0.59354(7) 0.03509(17) Uani 1 1 d . . . . .
Br1 Br 0.74278(2) 0.94026(4) 0.29493(4) 0.04995(13) Uani 1 1 d . . . . .
Br2 Br 0.61193(2) 0.76898(4) 0.83457(3) 0.05050(14) Uani 1 1 d . . . . .
O1 O 0.68111(11) 0.6317(3) 0.1713(2) 0.0434(5) Uani 1 1 d . . . . .
O2 O 0.61816(11) 0.8244(2) 0.1714(2) 0.0426(5) Uani 1 1 d . . . . .
O3 O 0.55323(11) 0.4940(3) 0.6173(3) 0.0460(5) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C2 1.321(4) . ?
C1 S1 1.768(3) . ?
C1 Br1 1.862(3) . ?
C2 C3 1.496(4) . ?
C2 H2 0.93 . ?
C3 C4 1.548(3) . ?
C3 C8 1.551(4) . ?
C3 H3 0.98 . ?
C4 C5 1.531(4) . ?
C4 S1 1.809(3) . ?
C4 H4 0.98 . ?
C5 C6 1.501(4) . ?
C5 S2 1.856(3) . ?
C5 H5 0.98 . ?
C6 C7 1.333(5) . ?
C6 H6 0.93 . ?
C7 C8 1.486(5) . ?
C7 H7 0.93 . ?
C8 S2 1.859(3) . ?
C8 Br2 1.921(3) . ?
S1 O2 1.430(2) . ?
S1 O1 1.438(2) . ?
S2 O3 1.482(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
C2 C1 S1 112.9(2) . . ?
C2 C1 Br1 128.9(3) . . ?
S1 C1 Br1 118.13(16) . . ?
C1 C2 C3 116.7(3) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 H2 121.7 . . ?
C2 C3 C4 109.3(2) . . ?
C2 C3 C8 112.3(2) . . ?
C4 C3 C8 103.6(2) . . ?
C2 C3 H3 110.5 . . ?
C4 C3 H3 110.5 . . ?
C8 C3 H3 110.5 . . ?
C5 C4 C3 107.0(2) . . ?
C5 C4 S1 113.49(19) . . ?
C3 C4 S1 106.81(18) . . ?
C5 C4 H4 109.8 . . ?
C3 C4 H4 109.8 . . ?
S1 C4 H4 109.8 . . ?
C6 C5 C4 112.1(3) . . ?
C6 C5 S2 96.89(18) . . ?
C4 C5 S2 101.23(17) . . ?
C6 C5 H5 114.8 . . ?
C4 C5 H5 114.8 . . ?
S2 C5 H5 114.8 . . ?
C7 C6 C5 110.6(3) . . ?
C7 C6 H6 124.7 . . ?
C5 C6 H6 124.7 . . ?
C6 C7 C8 109.7(3) . . ?
C6 C7 H7 125.2 . . ?
C8 C7 H7 125.2 . . ?
C7 C8 C3 112.2(2) . . ?
C7 C8 S2 97.9(2) . . ?
C3 C8 S2 102.75(18) . . ?
C7 C8 Br2 115.8(2) . . ?
C3 C8 Br2 113.2(2) . . ?
S2 C8 Br2 113.28(15) . . ?
O2 S1 O1 117.49(14) . . ?
O2 S1 C1 111.16(15) . . ?
O1 S1 C1 108.91(16) . . ?
O2 S1 C4 111.98(14) . . ?
O1 S1 C4 110.79(14) . . ?
C1 S1 C4 94.01(13) . . ?
O3 S2 C5 110.91(14) . . ?
O3 S2 C8 109.86(15) . . ?
C5 S2 C8 78.89(13) . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of 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_ky137_200k
_database_code_depnum_ccdc_archive 'CCDC 2232154'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;UNIV Angers, UMR CNRS
France
;
_audit_update_record             
;
2022-12-21 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;

_audit_creation_date             2022-09-06T10:01:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C8 H4 Br4 O2 S2'
_chemical_formula_sum            'C8 H4 Br4 O2 S2'
_chemical_formula_weight         515.87

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   11.4291(6)
_cell_length_b                   19.1658(7)
_cell_length_c                   11.4923(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.648(5)
_cell_angle_gamma                90
_cell_volume                     2495.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    200.0(7)
_cell_measurement_reflns_used    5203
_cell_measurement_theta_min      4.475
_cell_measurement_theta_max      71.491

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.021
_exptl_crystal_density_diffrn    2.747
_exptl_crystal_F_000             1920

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    18.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.66a (Rigaku Oxford Diffraction, 2022)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.68195
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      200.0(7)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 10
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.094
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_number            14452
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.516
_diffrn_reflns_theta_max         78.446
_diffrn_reflns_theta_full        68
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.98
_diffrn_reflns_point_group_measured_fraction_max 0.917
_reflns_Friedel_coverage         0
_reflns_number_total             4919
_reflns_number_gt                3211
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.42.66a  (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.66a  (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.66a  (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1259P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00074(10)
_refine_ls_number_reflns         4919
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.2105
_refine_ls_wR_factor_gt          0.1875
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_restrained_S_all      1.07
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.228

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

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
C1 C 0.1433(10) 0.4866(5) 0.4110(12) 0.050(3) Uani 1 1 d . . . . .
H1 H 0.152898 0.49315 0.491917 0.06 Uiso 1 1 calc R U . . .
C2 C 0.2161(10) 0.5131(5) 0.3430(11) 0.045(3) Uani 1 1 d . . . . .
C3 C 0.1907(9) 0.5022(5) 0.2133(11) 0.042(2) Uani 1 1 d . . . . .
C4 C 0.0798(11) 0.4552(5) 0.1924(10) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.017997 0.478995 0.139579 0.056 Uiso 1 1 calc R U . . .
C5 C 0.1182(11) 0.3874(6) 0.1320(10) 0.048(3) Uani 1 1 d . . . . .
H5 H 0.053332 0.356358 0.101028 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2211(10) 0.3518(5) 0.2044(10) 0.044(2) Uani 1 1 d . . . . .
C7 C 0.3151(10) 0.3961(5) 0.2165(11) 0.045(3) Uani 1 1 d . . . . .
C8 C 0.2874(10) 0.4636(6) 0.1565(10) 0.049(3) Uani 1 1 d . . . . .
H8 H 0.356149 0.492018 0.144849 0.058 Uiso 1 1 calc R U . . .
C9 C 0.0982(10) 0.2950(6) 0.7788(11) 0.051(3) Uani 1 1 d . . . . .
H9 H 0.052125 0.305788 0.837214 0.061 Uiso 1 1 calc R U . . .
C10 C 0.1929(11) 0.2544(6) 0.7971(11) 0.048(3) Uani 1 1 d . . . . .
C11 C 0.2647(10) 0.2436(5) 0.7020(11) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.2089(10) 0.2890(5) 0.5966(9) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.194896 0.260976 0.524773 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3003(11) 0.3457(5) 0.5851(11) 0.050(3) Uani 1 1 d . . . . .
H13 H 0.281503 0.37643 0.517023 0.06 Uiso 1 1 calc R U . . .
C14 C 0.3458(10) 0.3830(5) 0.6992(10) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.4016(9) 0.3375(6) 0.7765(11) 0.048(3) Uani 1 1 d . . . . .
C16 C 0.3933(9) 0.2647(5) 0.7291(10) 0.040(2) Uani 1 1 d . . . . .
H16 H 0.444631 0.230556 0.774164 0.049 Uiso 1 1 calc R U . . .
O1 O 0.0513(8) 0.3629(4) 0.3642(8) 0.056(2) Uani 1 1 d . . . . .
O2 O 0.1405(9) 0.4746(6) -0.0567(9) 0.074(3) Uani 1 1 d . . . . .
O3 O 0.0777(8) 0.4030(4) 0.6360(9) 0.064(2) Uani 1 1 d . . . . .
O4 O 0.4196(7) 0.2325(4) 0.4978(7) 0.0513(19) Uani 1 1 d . . . . .
S1 S 0.0253(2) 0.43743(14) 0.3351(3) 0.0487(7) Uani 1 1 d . . . . .
S2 S 0.2064(3) 0.42371(18) 0.0188(3) 0.0598(8) Uani 1 1 d . . . . .
S3 S 0.0675(3) 0.32691(15) 0.6334(3) 0.0506(7) Uani 1 1 d . . . . .
S4 S 0.4379(2) 0.28960(13) 0.5820(3) 0.0449(6) Uani 1 1 d . . . . .
Br1 Br 0.35517(13) 0.56244(7) 0.39856(14) 0.0654(4) Uani 1 1 d . . . . .
Br2 Br 0.16161(12) 0.59462(6) 0.13897(13) 0.0566(4) Uani 1 1 d . . . . .
Br3 Br 0.46320(11) 0.37450(6) 0.29706(13) 0.0576(4) Uani 1 1 d . . . . .
Br4 Br 0.22242(11) 0.25986(6) 0.25126(11) 0.0505(4) Uani 1 1 d . . . . .
Br5 Br 0.24151(14) 0.21118(8) 0.94304(13) 0.0668(4) Uani 1 1 d . . . . .
Br6 Br 0.25727(11) 0.14270(6) 0.65719(12) 0.0515(4) Uani 1 1 d . . . . .
Br7 Br 0.48793(13) 0.35853(7) 0.92137(12) 0.0613(4) Uani 1 1 d . . . . .
Br8 Br 0.33787(13) 0.47814(6) 0.71688(14) 0.0612(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C2 1.316(16) . ?
C1 S1 1.777(12) . ?
C1 H1 0.93 . ?
C2 C3 1.495(17) . ?
C2 Br1 1.886(11) . ?
C3 C8 1.545(15) . ?
C3 C4 1.547(15) . ?
C3 Br2 1.974(10) . ?
C4 C5 1.564(15) . ?
C4 S1 1.862(12) . ?
C4 H4 0.98 . ?
C5 C6 1.509(15) . ?
C5 S2 1.882(12) . ?
C5 H5 0.98 . ?
C6 C7 1.362(15) . ?
C6 Br4 1.842(11) . ?
C7 C8 1.480(15) . ?
C7 Br3 1.865(11) . ?
C8 S2 1.885(13) . ?
C8 H8 0.98 . ?
C9 C10 1.327(16) . ?
C9 S3 1.770(14) . ?
C9 H9 0.93 . ?
C10 C11 1.466(18) . ?
C10 Br5 1.887(12) . ?
C11 C16 1.516(15) . ?
C11 C12 1.556(15) . ?
C11 Br6 2.001(10) . ?
C12 C13 1.525(15) . ?
C12 S3 1.871(11) . ?
C12 H12 0.98 . ?
C13 C14 1.524(17) . ?
C13 S4 1.909(12) . ?
C13 H13 0.98 . ?
C14 C15 1.344(16) . ?
C14 Br8 1.838(10) . ?
C15 C16 1.495(15) . ?
C15 Br7 1.863(12) . ?
C16 S4 1.891(12) . ?
C16 H16 0.98 . ?
O1 S1 1.489(8) . ?
O2 S2 1.449(9) . ?
O3 S3 1.462(9) . ?
O4 S4 1.457(8) . ?

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
C2 C1 S1 114.3(10) . . ?
C2 C1 H1 122.8 . . ?
S1 C1 H1 122.8 . . ?
C1 C2 C3 119.0(10) . . ?
C1 C2 Br1 124.2(10) . . ?
C3 C2 Br1 116.8(8) . . ?
C2 C3 C8 115.6(9) . . ?
C2 C3 C4 106.4(9) . . ?
C8 C3 C4 105.8(9) . . ?
C2 C3 Br2 107.8(7) . . ?
C8 C3 Br2 109.6(7) . . ?
C4 C3 Br2 111.6(7) . . ?
C3 C4 C5 106.3(10) . . ?
C3 C4 S1 109.5(7) . . ?
C5 C4 S1 112.6(7) . . ?
C3 C4 H4 109.5 . . ?
C5 C4 H4 109.5 . . ?
S1 C4 H4 109.5 . . ?
C6 C5 C4 112.1(9) . . ?
C6 C5 S2 95.6(8) . . ?
C4 C5 S2 102.0(7) . . ?
C6 C5 H5 115 . . ?
C4 C5 H5 115 . . ?
S2 C5 H5 115 . . ?
C7 C6 C5 108.7(10) . . ?
C7 C6 Br4 126.2(9) . . ?
C5 C6 Br4 124.7(8) . . ?
C6 C7 C8 112.4(10) . . ?
C6 C7 Br3 124.3(8) . . ?
C8 C7 Br3 123.3(8) . . ?
C7 C8 C3 110.0(9) . . ?
C7 C8 S2 95.0(7) . . ?
C3 C8 S2 104.5(8) . . ?
C7 C8 H8 115.1 . . ?
C3 C8 H8 115.1 . . ?
S2 C8 H8 115.1 . . ?
C10 C9 S3 114.0(10) . . ?
C10 C9 H9 123 . . ?
S3 C9 H9 123 . . ?
C9 C10 C11 119.3(11) . . ?
C9 C10 Br5 122.4(10) . . ?
C11 C10 Br5 118.2(8) . . ?
C10 C11 C16 115.7(10) . . ?
C10 C11 C12 106.8(9) . . ?
C16 C11 C12 107.3(9) . . ?
C10 C11 Br6 108.6(7) . . ?
C16 C11 Br6 108.5(7) . . ?
C12 C11 Br6 109.9(8) . . ?
C13 C12 C11 104.5(9) . . ?
C13 C12 S3 111.4(7) . . ?
C11 C12 S3 108.5(7) . . ?
C13 C12 H12 110.7 . . ?
C11 C12 H12 110.7 . . ?
S3 C12 H12 110.7 . . ?
C14 C13 C12 114.7(10) . . ?
C14 C13 S4 95.3(7) . . ?
C12 C13 S4 100.1(7) . . ?
C14 C13 H13 114.7 . . ?
C12 C13 H13 114.7 . . ?
S4 C13 H13 114.7 . . ?
C15 C14 C13 110.0(10) . . ?
C15 C14 Br8 126.7(9) . . ?
C13 C14 Br8 123.0(8) . . ?
C14 C15 C16 111.3(10) . . ?
C14 C15 Br7 126.7(9) . . ?
C16 C15 Br7 121.8(8) . . ?
C15 C16 C11 109.7(9) . . ?
C15 C16 S4 94.5(7) . . ?
C11 C16 S4 104.6(7) . . ?
C15 C16 H16 115.2 . . ?
C11 C16 H16 115.2 . . ?
S4 C16 H16 115.2 . . ?
O1 S1 C1 106.5(5) . . ?
O1 S1 C4 107.1(5) . . ?
C1 S1 C4 90.8(6) . . ?
O2 S2 C5 112.3(6) . . ?
O2 S2 C8 112.8(6) . . ?
C5 S2 C8 79.5(5) . . ?
O3 S3 C9 108.6(6) . . ?
O3 S3 C12 108.9(5) . . ?
C9 S3 C12 90.6(5) . . ?
O4 S4 C16 111.9(5) . . ?
O4 S4 C13 112.9(5) . . ?
C16 S4 C13 78.7(5) . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of 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_ky113_auto
_database_code_depnum_ccdc_archive 'CCDC 2232153'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;UNIV Angers, UMR CNRS
France
;
_audit_update_record             
;
2022-12-21 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;

_audit_creation_date             2022-06-07T18:10:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C8 H6 Br2 O3 S2'
_chemical_formula_sum            'C8 H6 Br2 O3 S2'
_chemical_formula_weight         374.07

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   7.8922(6)
_cell_length_b                   10.1295(7)
_cell_length_c                   14.0460(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.564(7)
_cell_angle_gamma                90
_cell_volume                     1107.29(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    294.10(10)
_cell_measurement_reflns_used    3451
_cell_measurement_theta_min      5.401
_cell_measurement_theta_max      76.022

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.157
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_F_000             720

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    12.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.44962
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      294.10(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_number            4877
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.41
_diffrn_reflns_theta_max         76.168
_diffrn_reflns_theta_full        74
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.971
_reflns_Friedel_coverage         0
_reflns_number_total             2246
_reflns_number_gt                2043
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0751P)²+1.2680P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2246
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.121
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.686
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.158

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

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
C1 C 0.5870(5) 0.7025(4) 0.6749(3) 0.0344(8) Uani 1 1 d . . . . .
H1 H 0.543655 0.720846 0.731179 0.041 Uiso 1 1 calc R U . . .
C2 C 0.7350(5) 0.6425(4) 0.6719(3) 0.0300(7) Uani 1 1 d . . . . .
C3 C 0.7946(4) 0.6269(3) 0.5774(3) 0.0241(6) Uani 1 1 d . . . . .
H3 H 0.801934 0.533228 0.561201 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6637(4) 0.6987(4) 0.5003(2) 0.0250(7) Uani 1 1 d . . . . .
H4 H 0.624884 0.638615 0.446341 0.03 Uiso 1 1 calc R U . . .
C5 C 0.7593(4) 0.8160(4) 0.4646(2) 0.0274(7) Uani 1 1 d . . . . .
H5 H 0.696397 0.86179 0.408135 0.033 Uiso 1 1 calc R U . . .
C6 C 0.8410(5) 0.9048(4) 0.5447(3) 0.0285(7) Uani 1 1 d . . . . .
H6 H 0.812892 0.993002 0.55183 0.034 Uiso 1 1 calc R U . . .
C7 C 0.9593(4) 0.8383(4) 0.6039(2) 0.0252(7) Uani 1 1 d . . . . .
C8 C 0.9695(4) 0.6974(4) 0.5747(2) 0.0243(7) Uani 1 1 d . . . . .
H8 H 1.071688 0.649545 0.605957 0.029 Uiso 1 1 calc R U . . .
O1 O 0.4447(4) 0.8805(3) 0.5503(2) 0.0395(7) Uani 1 1 d . . . . .
O2 O 0.3474(4) 0.6501(4) 0.5295(3) 0.0512(9) Uani 1 1 d . . . . .
O3 O 0.9218(5) 0.6113(4) 0.3862(2) 0.0482(8) Uani 1 1 d . . . . .
S1 S 0.48440(10) 0.74239(9) 0.55865(7) 0.0273(2) Uani 1 1 d . . . . .
S2 S 0.96141(12) 0.73278(10) 0.44417(6) 0.0308(2) Uani 1 1 d . . . . .
Br1 Br 0.87123(6) 0.57186(6) 0.78275(3) 0.0488(2) Uani 1 1 d . . . . .
Br2 Br 1.10763(6) 0.90428(5) 0.71235(3) 0.04582(19) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C2 1.324(6) . ?
C1 S1 1.746(4) . ?
C1 H1 0.93 . ?
C2 C3 1.488(5) . ?
C2 Br1 1.880(4) . ?
C3 C4 1.549(5) . ?
C3 C8 1.561(4) . ?
C3 H3 0.98 . ?
C4 C5 1.535(5) . ?
C4 S1 1.804(4) . ?
C4 H4 0.98 . ?
C5 C6 1.500(5) . ?
C5 S2 1.868(4) . ?
C5 H5 0.98 . ?
C6 C7 1.326(5) . ?
C6 H6 0.93 . ?
C7 C8 1.491(5) . ?
C7 Br2 1.882(3) . ?
C8 S2 1.859(3) . ?
C8 H8 0.98 . ?
O1 S1 1.434(3) . ?
O2 S1 1.436(3) . ?
O3 S2 1.480(4) . ?

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
C2 C1 S1 110.5(3) . . ?
C2 C1 H1 124.7 . . ?
S1 C1 H1 124.7 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 Br1 122.3(3) . . ?
C3 C2 Br1 118.4(3) . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 C8 112.7(3) . . ?
C4 C3 C8 104.9(3) . . ?
C2 C3 H3 110.5 . . ?
C4 C3 H3 110.5 . . ?
C8 C3 H3 110.5 . . ?
C5 C4 C3 106.5(3) . . ?
C5 C4 S1 115.1(2) . . ?
C3 C4 S1 106.2(2) . . ?
C5 C4 H4 109.6 . . ?
C3 C4 H4 109.6 . . ?
S1 C4 H4 109.6 . . ?
C6 C5 C4 113.1(3) . . ?
C6 C5 S2 96.6(2) . . ?
C4 C5 S2 100.4(2) . . ?
C6 C5 H5 114.8 . . ?
C4 C5 H5 114.8 . . ?
S2 C5 H5 114.8 . . ?
C7 C6 C5 109.6(3) . . ?
C7 C6 H6 125.2 . . ?
C5 C6 H6 125.2 . . ?
C6 C7 C8 112.2(3) . . ?
C6 C7 Br2 127.3(3) . . ?
C8 C7 Br2 120.5(2) . . ?
C7 C8 C3 110.0(3) . . ?
C7 C8 S2 95.3(2) . . ?
C3 C8 S2 103.1(2) . . ?
C7 C8 H8 115.4 . . ?
C3 C8 H8 115.4 . . ?
S2 C8 H8 115.4 . . ?
O1 S1 O2 117.9(2) . . ?
O1 S1 C1 111.3(2) . . ?
O2 S1 C1 109.0(2) . . ?
O1 S1 C4 112.28(18) . . ?
O2 S1 C4 108.73(19) . . ?
C1 S1 C4 95.27(18) . . ?
O3 S2 C8 110.60(19) . . ?
O3 S2 C5 110.61(19) . . ?
C8 S2 C5 79.96(15) . . ?



# The following lines are used to test the character set of files sent by
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# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
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# END of CIF
