# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2062868'
loop_
_audit_author_name
_audit_author_address
'Zhenghuan Lin'
;Fujian Normal University
China
;
_audit_update_record             
;
2021-02-13 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H3 N O2 S'
_chemical_formula_weight         153.15

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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                   10.920(4)
_cell_length_b                   7.869(3)
_cell_length_c                   7.186(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.531(6)
_cell_angle_gamma                90
_cell_volume                     615.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1018
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      27.52

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.447
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3031
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.194
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_full        24.987
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1085
_reflns_number_gt                820
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0493P)²] 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         1085
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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_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 0.0931(2) 0.2571(3) 0.4002(4) 0.0327(6) Uani 1 1 d . . . . .
H1A H 0.0170 0.3057 0.4277 0.039 Uiso 1 1 calc R U . . .
C2 C 0.1959(2) 0.3459(3) 0.3698(3) 0.0285(6) Uani 1 1 d . . . . .
C3 C 0.2362(2) 0.5258(3) 0.3632(4) 0.0335(6) Uani 1 1 d . . . . .
C4 C 0.4010(2) 0.3529(3) 0.2962(4) 0.0341(6) Uani 1 1 d . . . . .
C5 C 0.29631(19) 0.2420(3) 0.3309(3) 0.0272(6) Uani 1 1 d . . . . .
C6 C 0.2710(2) 0.0735(3) 0.3331(4) 0.0335(6) Uani 1 1 d . . . . .
H6 H 0.3275 -0.0147 0.3112 0.040 Uiso 1 1 calc R U . . .
N1 N 0.35835(19) 0.5169(2) 0.3194(3) 0.0377(6) Uani 1 1 d . . . . .
H1 H 0.4043 0.6075 0.3076 0.045 Uiso 1 1 calc R U . . .
O1 O 0.18134(16) 0.6558(2) 0.3891(3) 0.0511(6) Uani 1 1 d . . . . .
O2 O 0.50303(16) 0.3172(2) 0.2537(3) 0.0496(6) Uani 1 1 d . . . . .
S1 S 0.12127(6) 0.04363(8) 0.38150(10) 0.0363(3) Uani 1 1 d . . . . .


_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 1.355(3) . ?
C1 S1 1.715(3) . ?
C1 H1A 0.9500 . ?
C2 C5 1.413(3) . ?
C2 C3 1.484(3) . ?
C3 O1 1.208(3) . ?
C3 N1 1.396(3) . ?
C4 O2 1.211(3) . ?
C4 N1 1.386(3) . ?
C4 C5 1.475(3) . ?
C5 C6 1.355(3) . ?
C6 S1 1.714(3) . ?
C6 H6 0.9500 . ?
N1 H1 0.8800 . ?

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 109.67(18) . . ?
C2 C1 H1A 125.2 . . ?
S1 C1 H1A 125.2 . . ?
C1 C2 C5 113.5(2) . . ?
C1 C2 C3 138.5(2) . . ?
C5 C2 C3 108.0(2) . . ?
O1 C3 N1 124.9(2) . . ?
O1 C3 C2 130.6(2) . . ?
N1 C3 C2 104.5(2) . . ?
O2 C4 N1 124.8(2) . . ?
O2 C4 C5 130.2(2) . . ?
N1 C4 C5 105.0(2) . . ?
C6 C5 C2 113.7(2) . . ?
C6 C5 C4 138.0(2) . . ?
C2 C5 C4 108.3(2) . . ?
C5 C6 S1 109.60(18) . . ?
C5 C6 H6 125.2 . . ?
S1 C6 H6 125.2 . . ?
C4 N1 C3 114.2(2) . . ?
C4 N1 H1 122.9 . . ?
C3 N1 H1 122.9 . . ?
C6 S1 C1 93.52(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C5 0.3(3) . . . . ?
S1 C1 C2 C3 179.6(3) . . . . ?
C1 C2 C3 O1 1.4(6) . . . . ?
C5 C2 C3 O1 -179.3(3) . . . . ?
C1 C2 C3 N1 -179.0(3) . . . . ?
C5 C2 C3 N1 0.3(3) . . . . ?
C1 C2 C5 C6 -0.6(3) . . . . ?
C3 C2 C5 C6 179.9(2) . . . . ?
C1 C2 C5 C4 178.7(2) . . . . ?
C3 C2 C5 C4 -0.8(3) . . . . ?
O2 C4 C5 C6 1.1(5) . . . . ?
N1 C4 C5 C6 180.0(3) . . . . ?
O2 C4 C5 C2 -177.9(3) . . . . ?
N1 C4 C5 C2 1.0(3) . . . . ?
C2 C5 C6 S1 0.6(3) . . . . ?
C4 C5 C6 S1 -178.3(3) . . . . ?
O2 C4 N1 C3 178.2(3) . . . . ?
C5 C4 N1 C3 -0.8(3) . . . . ?
O1 C3 N1 C4 180.0(3) . . . . ?
C2 C3 N1 C4 0.3(3) . . . . ?
C5 C6 S1 C1 -0.4(2) . . . . ?
C2 C1 S1 C6 0.0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A O1 0.95 2.64 3.530(3) 156.3 3_566
C6 H6 O2 0.95 2.35 3.285(3) 167.4 2_645
N1 H1 O2 0.88 2.00 2.877(3) 172.2 2_655

_refine_diff_density_max         0.231
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2062869'
loop_
_audit_author_name
_audit_author_address
'Zhenghuan Lin'
;Fujian Normal University
China
;
_audit_update_record             
;
2021-02-13 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H4 O6 S2'
_chemical_formula_weight         308.27

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   10.1007(5)
_cell_length_b                   10.1007(5)
_cell_length_c                   23.3207(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2379.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7665
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.57

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.471
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13146
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.983
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2344
_reflns_number_gt                2227
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.643
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0378P)²+0.2439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 858 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2344
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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_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 0.66170(5) 0.41388(5) 0.47719(2) 0.01960(13) Uani 1 1 d . . . . .
S2 S 0.57946(5) 0.65282(5) 0.84290(2) 0.02090(14) Uani 1 1 d . . . . .
O2 O 0.85172(14) 0.52791(14) 0.65014(6) 0.0198(3) Uani 1 1 d . . . . .
O5 O 0.43654(14) 0.82280(14) 0.67011(6) 0.0200(3) Uani 1 1 d . . . . .
O4 O 0.59100(14) 0.68487(13) 0.63467(6) 0.0201(3) Uani 1 1 d . . . . .
O3 O 0.69550(14) 0.38978(15) 0.68518(6) 0.0226(3) Uani 1 1 d . . . . .
O1 O 0.98407(15) 0.65132(15) 0.59342(7) 0.0274(4) Uani 1 1 d . . . . .
O6 O 0.29891(17) 0.93909(17) 0.72699(7) 0.0378(4) Uani 1 1 d . . . . .
C8 C 0.54718(19) 0.69879(19) 0.73782(8) 0.0158(4) Uani 1 1 d . . . . .
C9 C 0.53529(19) 0.72564(19) 0.67614(8) 0.0157(4) Uani 1 1 d . . . . .
C4 C 0.7433(2) 0.44040(19) 0.64396(8) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.8040(2) 0.51823(19) 0.55380(8) 0.0171(4) Uani 1 1 d . . . . .
C11 C 0.45780(19) 0.78167(19) 0.76693(8) 0.0178(4) Uani 1 1 d . . . . .
C5 C 0.71569(19) 0.43273(19) 0.58228(8) 0.0155(4) Uani 1 1 d . . . . .
C3 C 0.8918(2) 0.57779(19) 0.59669(8) 0.0190(4) Uani 1 1 d . . . . .
C10 C 0.3850(2) 0.8594(2) 0.72416(8) 0.0224(5) Uani 1 1 d . . . . .
C6 C 0.6317(2) 0.3672(2) 0.54679(8) 0.0169(4) Uani 1 1 d . . . . .
H6 H 0.5664 0.3052 0.5586 0.020 Uiso 1 1 calc R U . . .
C1 C 0.7869(2) 0.5199(2) 0.49568(8) 0.0199(4) Uani 1 1 d . . . . .
H1 H 0.8369 0.5719 0.4695 0.024 Uiso 1 1 calc R U . . .
C7 C 0.6213(2) 0.62072(19) 0.77301(8) 0.0180(4) Uani 1 1 d . . . . .
H7 H 0.6858 0.5584 0.7608 0.027(6) Uiso 1 1 calc R . . . .
C12 C 0.4627(2) 0.7690(2) 0.82532(9) 0.0214(4) Uani 1 1 d . . . . .
H12 H 0.4098 0.8169 0.8519 0.030(6) Uiso 1 1 calc R . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.712(2) . ?
S1 C6 1.7172(19) . ?
S2 C7 1.7146(19) . ?
S2 C12 1.713(2) . ?
O2 C3 1.404(2) . ?
O2 C4 1.414(2) . ?
O5 C9 1.406(2) . ?
O5 C10 1.413(2) . ?
O4 C9 1.192(2) . ?
O3 C4 1.191(2) . ?
O1 C3 1.194(2) . ?
O6 C10 1.187(3) . ?
C8 C7 1.362(3) . ?
C8 C11 1.406(3) . ?
C8 C9 1.469(3) . ?
C4 C5 1.467(3) . ?
C2 C1 1.367(3) . ?
C2 C5 1.408(3) . ?
C2 C3 1.466(3) . ?
C11 C12 1.369(3) . ?
C11 C10 1.467(3) . ?
C5 C6 1.357(3) . ?
C6 H6 0.9500 . ?
C1 H1 0.9500 . ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C6 93.67(10) . . ?
C7 S2 C12 94.10(10) . . ?
C3 O2 C4 110.91(14) . . ?
C9 O5 C10 110.78(15) . . ?
C7 C8 C11 113.99(17) . . ?
C7 C8 C9 137.90(18) . . ?
C11 C8 C9 108.08(16) . . ?
O4 C9 O5 119.65(18) . . ?
O4 C9 C8 133.79(18) . . ?
O5 C9 C8 106.55(16) . . ?
O3 C4 O2 119.99(18) . . ?
O3 C4 C5 133.74(19) . . ?
O2 C4 C5 106.27(15) . . ?
C1 C2 C5 113.29(18) . . ?
C1 C2 C3 138.4(2) . . ?
C5 C2 C3 108.25(16) . . ?
C12 C11 C8 113.67(18) . . ?
C12 C11 C10 138.13(18) . . ?
C8 C11 C10 108.20(16) . . ?
C6 C5 C2 114.04(17) . . ?
C6 C5 C4 137.92(19) . . ?
C2 C5 C4 108.03(17) . . ?
O1 C3 O2 120.32(18) . . ?
O1 C3 C2 133.2(2) . . ?
O2 C3 C2 106.50(16) . . ?
O6 C10 O5 119.81(18) . . ?
O6 C10 C11 133.83(19) . . ?
O5 C10 C11 106.36(16) . . ?
C5 C6 S1 109.39(15) . . ?
C5 C6 H6 125.3 . . ?
S1 C6 H6 125.3 . . ?
C2 C1 S1 109.60(15) . . ?
C2 C1 H1 125.2 . . ?
S1 C1 H1 125.2 . . ?
C8 C7 S2 109.15(15) . . ?
C8 C7 H7 125.4 . . ?
S2 C7 H7 125.4 . . ?
C11 C12 S2 109.09(15) . . ?
C11 C12 H12 125.5 . . ?
S2 C12 H12 125.5 . . ?

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
C10 O5 C9 O4 -178.83(17) . . . . ?
C10 O5 C9 C8 0.0(2) . . . . ?
C7 C8 C9 O4 -0.3(4) . . . . ?
C11 C8 C9 O4 177.5(2) . . . . ?
C7 C8 C9 O5 -178.9(2) . . . . ?
C11 C8 C9 O5 -1.1(2) . . . . ?
C3 O2 C4 O3 -179.22(18) . . . . ?
C3 O2 C4 C5 1.3(2) . . . . ?
C7 C8 C11 C12 0.4(3) . . . . ?
C9 C8 C11 C12 -177.96(17) . . . . ?
C7 C8 C11 C10 -179.90(18) . . . . ?
C9 C8 C11 C10 1.7(2) . . . . ?
C1 C2 C5 C6 0.7(2) . . . . ?
C3 C2 C5 C6 -177.69(17) . . . . ?
C1 C2 C5 C4 -179.67(17) . . . . ?
C3 C2 C5 C4 1.9(2) . . . . ?
O3 C4 C5 C6 -1.9(4) . . . . ?
O2 C4 C5 C6 177.5(2) . . . . ?
O3 C4 C5 C2 178.7(2) . . . . ?
O2 C4 C5 C2 -2.0(2) . . . . ?
C4 O2 C3 O1 -178.42(17) . . . . ?
C4 O2 C3 C2 -0.2(2) . . . . ?
C1 C2 C3 O1 -1.0(4) . . . . ?
C5 C2 C3 O1 176.8(2) . . . . ?
C1 C2 C3 O2 -178.9(2) . . . . ?
C5 C2 C3 O2 -1.1(2) . . . . ?
C9 O5 C10 O6 -178.81(19) . . . . ?
C9 O5 C10 C11 1.0(2) . . . . ?
C12 C11 C10 O6 -2.3(5) . . . . ?
C8 C11 C10 O6 178.1(2) . . . . ?
C12 C11 C10 O5 177.9(2) . . . . ?
C8 C11 C10 O5 -1.7(2) . . . . ?
C2 C5 C6 S1 -0.6(2) . . . . ?
C4 C5 C6 S1 179.9(2) . . . . ?
C1 S1 C6 C5 0.34(16) . . . . ?
C5 C2 C1 S1 -0.4(2) . . . . ?
C3 C2 C1 S1 177.3(2) . . . . ?
C6 S1 C1 C2 0.04(17) . . . . ?
C11 C8 C7 S2 -0.6(2) . . . . ?
C9 C8 C7 S2 177.1(2) . . . . ?
C12 S2 C7 C8 0.46(16) . . . . ?
C8 C11 C12 S2 -0.1(2) . . . . ?
C10 C11 C12 S2 -179.6(2) . . . . ?
C7 S2 C12 C11 -0.22(18) . . . . ?

_refine_diff_density_max         0.190
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.039

