# Supplementary Information (SI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 2407921'
loop_
_audit_author_name
_audit_author_address
'wanglong wei'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-12-05 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2023-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H16 O5 S'
_chemical_formula_sum            'C11 H16 O5 S'
_chemical_formula_weight         260.30
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.4154(5)
_cell_length_b                   9.8915(8)
_cell_length_c                   24.1538(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1293.83(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2890
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1122 before and 0.0693 after correction. The Ratio of minimum to maximum transmission is 0.8242. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             552
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10344
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.662
_diffrn_ambient_temperature      299.4
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1875
_reflns_number_total             2634
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 607 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+0.1400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.1019
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C008(H008), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00D,H00E)
2.c Idealised Me refined as rotating group:
 C00E(H00F,H00G,H00H), C00G(H00I,H00J,H00K), C00H(H00L,H00M,H00N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S001 S 0.2202(2) 1.09906(11) 0.41787(4) 0.0740(4) Uani 1 1 d . . . . .
O002 O 0.5135(4) 0.8103(2) 0.44300(9) 0.0507(6) Uani 1 1 d . . . . .
O003 O 0.1641(4) 0.6015(3) 0.35027(8) 0.0543(6) Uani 1 1 d . . . . .
O004 O 0.6924(5) 0.9427(3) 0.50273(10) 0.0762(9) Uani 1 1 d . . . . .
O005 O 0.4796(4) 0.5996(3) 0.28865(9) 0.0649(7) Uani 1 1 d . . . . .
O006 O 0.5389(6) 0.8176(3) 0.32212(10) 0.0770(9) Uani 1 1 d . . . . .
C007 C 0.5092(6) 0.9193(4) 0.47662(13) 0.0502(8) Uani 1 1 d . . . . .
C008 C 0.3180(6) 0.7856(3) 0.40395(11) 0.0430(8) Uani 1 1 d . . . . .
H008 H 0.153826 0.790475 0.420876 0.052 Uiso 1 1 calc R . . . .
C009 C 0.3732(6) 0.6484(3) 0.37987(13) 0.0476(8) Uani 1 1 d . . . . .
H009 H 0.435278 0.583426 0.407167 0.057 Uiso 1 1 calc R . . . .
C00A C 0.3442(7) 0.8780(3) 0.35428(13) 0.0540(9) Uani 1 1 d . . . . .
H00A H 0.190399 0.878515 0.332919 0.065 Uiso 1 1 calc R . . . .
C00B C 0.2754(6) 1.0007(4) 0.48104(12) 0.0508(8) Uani 1 1 d . . . . .
H00B H 0.136908 0.938176 0.486117 0.061 Uiso 1 1 calc R . . . .
C00C C 0.5572(7) 0.6788(4) 0.33340(14) 0.0558(9) Uani 1 1 d . . . . .
H00C H 0.725546 0.654769 0.344570 0.067 Uiso 1 1 calc R . . . .
C00D C 0.4208(8) 1.0213(4) 0.36772(14) 0.0673(12) Uani 1 1 d . . . . .
H00D H 0.419565 1.074605 0.334021 0.081 Uiso 1 1 calc R . . . .
H00E H 0.588328 1.020776 0.381953 0.081 Uiso 1 1 calc R . . . .
C00E C 0.2828(8) 1.0962(4) 0.53034(13) 0.0721(11) Uani 1 1 d . . . . .
H00F H 0.411170 1.161830 0.524972 0.108 Uiso 1 1 calc GR . . . .
H00G H 0.315118 1.045548 0.563457 0.108 Uiso 1 1 calc GR . . . .
H00H H 0.126739 1.141509 0.533719 0.108 Uiso 1 1 calc GR . . . .
C00F C 0.2534(7) 0.5329(4) 0.30187(14) 0.0561(9) Uani 1 1 d . . . . .
C00G C 0.0769(8) 0.5531(6) 0.25590(16) 0.0927(17) Uani 1 1 d . . . . .
H00I H -0.080294 0.515338 0.265814 0.139 Uiso 1 1 calc GR . . . .
H00J H 0.137905 0.508940 0.223243 0.139 Uiso 1 1 calc GR . . . .
H00K H 0.058629 0.648021 0.248788 0.139 Uiso 1 1 calc GR . . . .
C00H C 0.3079(12) 0.3868(5) 0.31498(18) 0.1012(18) Uani 1 1 d . . . . .
H00L H 0.423752 0.382082 0.345011 0.152 Uiso 1 1 calc GR . . . .
H00M H 0.376923 0.343611 0.282930 0.152 Uiso 1 1 calc GR . . . .
H00N H 0.157859 0.341798 0.325352 0.152 Uiso 1 1 calc GR . . . .


_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
S001 C00B 1.834(3) . ?
S001 C00D 1.800(4) . ?
O002 C007 1.350(4) . ?
O002 C008 1.439(3) . ?
O003 C009 1.417(4) . ?
O003 C00F 1.436(4) . ?
O004 C007 1.198(4) . ?
O005 C00C 1.399(4) . ?
O005 C00F 1.428(4) . ?
O006 C00A 1.439(4) . ?
O006 C00C 1.403(4) . ?
C007 C00B 1.505(5) . ?
C008 H008 0.9800 . ?
C008 C009 1.506(5) . ?
C008 C00A 1.515(4) . ?
C009 H009 0.9800 . ?
C009 C00C 1.531(4) . ?
C00A H00A 0.9800 . ?
C00A C00D 1.512(5) . ?
C00B H00B 0.9800 . ?
C00B C00E 1.520(5) . ?
C00C H00C 0.9800 . ?
C00D H00D 0.9700 . ?
C00D H00E 0.9700 . ?
C00E H00F 0.9600 . ?
C00E H00G 0.9600 . ?
C00E H00H 0.9600 . ?
C00F C00G 1.479(5) . ?
C00F C00H 1.508(6) . ?
C00G H00I 0.9600 . ?
C00G H00J 0.9600 . ?
C00G H00K 0.9600 . ?
C00H H00L 0.9600 . ?
C00H H00M 0.9600 . ?
C00H H00N 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
C00D S001 C00B 103.59(16) . . ?
C007 O002 C008 121.2(2) . . ?
C009 O003 C00F 107.2(2) . . ?
C00C O005 C00F 110.1(2) . . ?
C00C O006 C00A 110.7(3) . . ?
O002 C007 C00B 119.0(3) . . ?
O004 C007 O002 117.1(3) . . ?
O004 C007 C00B 123.8(3) . . ?
O002 C008 H008 112.7 . . ?
O002 C008 C009 105.1(3) . . ?
O002 C008 C00A 110.3(3) . . ?
C009 C008 H008 112.7 . . ?
C009 C008 C00A 102.7(2) . . ?
C00A C008 H008 112.7 . . ?
O003 C009 C008 109.3(3) . . ?
O003 C009 H009 113.5 . . ?
O003 C009 C00C 102.4(2) . . ?
C008 C009 H009 113.5 . . ?
C008 C009 C00C 103.6(3) . . ?
C00C C009 H009 113.5 . . ?
O006 C00A C008 104.2(3) . . ?
O006 C00A H00A 109.9 . . ?
O006 C00A C00D 107.7(3) . . ?
C008 C00A H00A 109.9 . . ?
C00D C00A C008 114.9(3) . . ?
C00D C00A H00A 109.9 . . ?
S001 C00B H00B 108.3 . . ?
C007 C00B S001 111.2(2) . . ?
C007 C00B H00B 108.3 . . ?
C007 C00B C00E 111.5(3) . . ?
C00E C00B S001 109.1(3) . . ?
C00E C00B H00B 108.3 . . ?
O005 C00C O006 112.1(3) . . ?
O005 C00C C009 105.1(3) . . ?
O005 C00C H00C 110.9 . . ?
O006 C00C C009 106.8(3) . . ?
O006 C00C H00C 110.9 . . ?
C009 C00C H00C 110.9 . . ?
S001 C00D H00D 109.1 . . ?
S001 C00D H00E 109.1 . . ?
C00A C00D S001 112.3(3) . . ?
C00A C00D H00D 109.1 . . ?
C00A C00D H00E 109.1 . . ?
H00D C00D H00E 107.9 . . ?
C00B C00E H00F 109.5 . . ?
C00B C00E H00G 109.5 . . ?
C00B C00E H00H 109.5 . . ?
H00F C00E H00G 109.5 . . ?
H00F C00E H00H 109.5 . . ?
H00G C00E H00H 109.5 . . ?
O003 C00F C00G 109.3(3) . . ?
O003 C00F C00H 110.4(3) . . ?
O005 C00F O003 104.6(3) . . ?
O005 C00F C00G 108.9(3) . . ?
O005 C00F C00H 108.8(4) . . ?
C00G C00F C00H 114.4(4) . . ?
C00F C00G H00I 109.5 . . ?
C00F C00G H00J 109.5 . . ?
C00F C00G H00K 109.5 . . ?
H00I C00G H00J 109.5 . . ?
H00I C00G H00K 109.5 . . ?
H00J C00G H00K 109.5 . . ?
C00F C00H H00L 109.5 . . ?
C00F C00H H00M 109.5 . . ?
C00F C00H H00N 109.5 . . ?
H00L C00H H00M 109.5 . . ?
H00L C00H H00N 109.5 . . ?
H00M C00H H00N 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2407920'
loop_
_audit_author_name
_audit_author_address
'wanglong wei' 'Dalian University of Technology'
_audit_update_record             
;
2024-12-05 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2023-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H14 O5 S'
_chemical_formula_sum            'C10 H14 O5 S'
_chemical_formula_weight         246.27
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.3176(3)
_cell_length_b                   10.8139(9)
_cell_length_c                   19.5994(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1127.04(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4068
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      29.07
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0645 before and 0.0469 after correction. The Ratio of minimum to maximum transmission is 0.8637. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             520
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9033
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.805
_diffrn_ambient_temperature      298.7
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                2897
_reflns_number_total             3418
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1010 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+0.0894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C007(H007), C009(H009), C00A(H00A), C00B(H00B)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00C,H00D), C00E(H00E,H00F)
2.c Idealised Me refined as rotating group:
 C00F(H00G,H00H,H00I), C00G(H00J,H00K,H00L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S001 S 0.30235(10) 0.55539(5) 0.40060(3) 0.04390(15) Uani 1 1 d . . . . .
O002 O 0.6190(2) 0.36936(13) 0.50706(7) 0.0372(3) Uani 1 1 d . . . . .
O003 O 0.4688(3) 0.51690(15) 0.66528(7) 0.0438(4) Uani 1 1 d . . . . .
O004 O 0.6130(3) 0.25760(15) 0.41387(8) 0.0538(4) Uani 1 1 d . . . . .
O005 O 0.8343(3) 0.61217(18) 0.54377(8) 0.0515(4) Uani 1 1 d . . . . .
O006 O 0.7850(3) 0.65514(14) 0.65851(8) 0.0487(4) Uani 1 1 d . . . . .
C007 C 0.5101(4) 0.46754(17) 0.54715(9) 0.0314(4) Uani 1 1 d . . . . .
H007 H 0.327206 0.458704 0.551038 0.038 Uiso 1 1 calc R . . . .
C008 C 0.5091(4) 0.33486(19) 0.44763(10) 0.0381(4) Uani 1 1 d . . . . .
C009 C 0.6365(4) 0.46673(19) 0.61667(10) 0.0363(4) Uani 1 1 d . . . . .
H009 H 0.700183 0.384982 0.629597 0.043 Uiso 1 1 calc R . . . .
C00A C 0.5831(4) 0.59326(18) 0.51826(10) 0.0358(4) Uani 1 1 d . . . . .
H00A H 0.470698 0.657187 0.536338 0.043 Uiso 1 1 calc R . . . .
C00B C 0.8454(4) 0.5642(2) 0.61031(11) 0.0429(5) Uani 1 1 d . . . . .
H00B H 1.010716 0.527952 0.619704 0.051 Uiso 1 1 calc R . . . .
C00C C 0.6029(4) 0.6065(2) 0.70446(10) 0.0394(4) Uani 1 1 d . . . . .
C00D C 0.5915(4) 0.6010(2) 0.44112(10) 0.0399(5) Uani 1 1 d . . . . .
H00C H 0.726222 0.548473 0.424581 0.048 Uiso 1 1 calc R . . . .
H00D H 0.630468 0.685330 0.427987 0.048 Uiso 1 1 calc R . . . .
C00E C 0.2666(4) 0.3952(2) 0.42833(11) 0.0424(5) Uani 1 1 d . . . . .
H00E H 0.153859 0.392793 0.467215 0.051 Uiso 1 1 calc R . . . .
H00F H 0.189337 0.348019 0.391812 0.051 Uiso 1 1 calc R . . . .
C00F C 0.7312(6) 0.5459(3) 0.76464(12) 0.0610(7) Uani 1 1 d . . . . .
H00G H 0.607321 0.507271 0.793174 0.092 Uiso 1 1 calc GR . . . .
H00H H 0.820205 0.607434 0.790431 0.092 Uiso 1 1 calc GR . . . .
H00I H 0.847627 0.484665 0.748550 0.092 Uiso 1 1 calc GR . . . .
C00G C 0.4247(6) 0.7081(3) 0.72512(15) 0.0685(8) Uani 1 1 d . . . . .
H00J H 0.352470 0.744807 0.685056 0.103 Uiso 1 1 calc GR . . . .
H00K H 0.514717 0.769969 0.750380 0.103 Uiso 1 1 calc GR . . . .
H00L H 0.293387 0.674333 0.753091 0.103 Uiso 1 1 calc GR . . . .


_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
S001 C00D 1.799(2) . ?
S001 C00E 1.826(2) . ?
O002 C007 1.442(2) . ?
O002 C008 1.355(2) . ?
O003 C009 1.413(2) . ?
O003 C00C 1.427(3) . ?
O004 C008 1.200(3) . ?
O005 C00A 1.441(3) . ?
O005 C00B 1.405(3) . ?
O006 C00B 1.401(3) . ?
O006 C00C 1.423(2) . ?
C007 H007 0.9800 . ?
C007 C009 1.519(3) . ?
C007 C00A 1.523(3) . ?
C008 C00E 1.494(3) . ?
C009 H009 0.9800 . ?
C009 C00B 1.536(3) . ?
C00A H00A 0.9800 . ?
C00A C00D 1.515(3) . ?
C00B H00B 0.9800 . ?
C00C C00F 1.512(3) . ?
C00C C00G 1.507(3) . ?
C00D H00C 0.9700 . ?
C00D H00D 0.9700 . ?
C00E H00E 0.9700 . ?
C00E H00F 0.9700 . ?
C00F H00G 0.9600 . ?
C00F H00H 0.9600 . ?
C00F H00I 0.9600 . ?
C00G H00J 0.9600 . ?
C00G H00K 0.9600 . ?
C00G H00L 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
C00D S001 C00E 102.57(10) . . ?
C008 O002 C007 119.86(15) . . ?
C009 O003 C00C 107.93(15) . . ?
C00B O005 C00A 107.96(15) . . ?
C00B O006 C00C 108.83(16) . . ?
O002 C007 H007 111.6 . . ?
O002 C007 C009 107.86(15) . . ?
O002 C007 C00A 110.63(15) . . ?
C009 C007 H007 111.6 . . ?
C009 C007 C00A 103.04(16) . . ?
C00A C007 H007 111.6 . . ?
O002 C008 C00E 118.00(18) . . ?
O004 C008 O002 117.85(19) . . ?
O004 C008 C00E 124.15(19) . . ?
O003 C009 C007 108.85(15) . . ?
O003 C009 H009 113.0 . . ?
O003 C009 C00B 104.34(16) . . ?
C007 C009 H009 113.0 . . ?
C007 C009 C00B 104.08(16) . . ?
C00B C009 H009 113.0 . . ?
O005 C00A C007 103.53(16) . . ?
O005 C00A H00A 109.9 . . ?
O005 C00A C00D 108.11(16) . . ?
C007 C00A H00A 109.9 . . ?
C00D C00A C007 115.33(17) . . ?
C00D C00A H00A 109.9 . . ?
O005 C00B C009 107.36(16) . . ?
O005 C00B H00B 111.1 . . ?
O006 C00B O005 110.90(19) . . ?
O006 C00B C009 105.15(15) . . ?
O006 C00B H00B 111.1 . . ?
C009 C00B H00B 111.1 . . ?
O003 C00C C00F 110.59(19) . . ?
O003 C00C C00G 108.99(19) . . ?
O006 C00C O003 104.51(15) . . ?
O006 C00C C00F 110.30(19) . . ?
O006 C00C C00G 109.1(2) . . ?
C00G C00C C00F 112.9(2) . . ?
S001 C00D H00C 108.8 . . ?
S001 C00D H00D 108.8 . . ?
C00A C00D S001 113.58(15) . . ?
C00A C00D H00C 108.8 . . ?
C00A C00D H00D 108.8 . . ?
H00C C00D H00D 107.7 . . ?
S001 C00E H00E 108.9 . . ?
S001 C00E H00F 108.9 . . ?
C008 C00E S001 113.56(15) . . ?
C008 C00E H00E 108.9 . . ?
C008 C00E H00F 108.9 . . ?
H00E C00E H00F 107.7 . . ?
C00C C00F H00G 109.5 . . ?
C00C C00F H00H 109.5 . . ?
C00C C00F H00I 109.5 . . ?
H00G C00F H00H 109.5 . . ?
H00G C00F H00I 109.5 . . ?
H00H C00F H00I 109.5 . . ?
C00C C00G H00J 109.5 . . ?
C00C C00G H00K 109.5 . . ?
C00C C00G H00L 109.5 . . ?
H00J C00G H00K 109.5 . . ?
H00J C00G H00L 109.5 . . ?
H00K C00G H00L 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo
_database_code_depnum_ccdc_archive 'CCDC 2407919'
loop_
_audit_author_name
_audit_author_address
'wanglong wei'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-12-05 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2023-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H14 O5 S'
_chemical_formula_sum            'C10 H14 O5 S'
_chemical_formula_weight         246.27
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.3165(2)
_cell_length_b                   10.8068(6)
_cell_length_c                   19.5856(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1125.28(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2554
_cell_measurement_temperature    301.4
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1183 before and 0.0606 after correction. The Ratio of minimum to maximum transmission is 0.8625. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9943
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         2.807
_diffrn_ambient_temperature      301.4
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.694
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1987
_reflns_number_total             2565
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 630 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.0769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0817
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.69764(15) 0.55546(7) 0.40058(5) 0.0449(2) Uani 1 1 d . . . . .
O1 O 0.5304(4) 0.51695(19) 0.66522(11) 0.0444(6) Uani 1 1 d . . . . .
O2 O 0.2150(4) 0.65523(19) 0.65854(11) 0.0494(6) Uani 1 1 d . . . . .
O3 O 0.1659(4) 0.6121(2) 0.54379(11) 0.0519(6) Uani 1 1 d . . . . .
O4 O 0.3804(3) 0.36961(18) 0.50719(10) 0.0373(5) Uani 1 1 d . . . . .
O5 O 0.3863(4) 0.2576(2) 0.41391(12) 0.0539(6) Uani 1 1 d . . . . .
C1 C 0.3964(5) 0.6067(3) 0.70472(16) 0.0401(7) Uani 1 1 d . . . . .
C2 C 0.1541(5) 0.5644(3) 0.61013(16) 0.0436(8) Uani 1 1 d . . . . .
H2 H -0.011317 0.528135 0.619475 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3634(5) 0.4669(3) 0.61651(15) 0.0373(7) Uani 1 1 d . . . . .
H3 H 0.299695 0.385082 0.629390 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4892(5) 0.4678(2) 0.54739(14) 0.0320(6) Uani 1 1 d . . . . .
H4 H 0.672079 0.458810 0.551325 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4167(5) 0.5935(3) 0.51800(15) 0.0363(7) Uani 1 1 d . . . . .
H5 H 0.529091 0.657538 0.535970 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4085(6) 0.6006(3) 0.44124(16) 0.0409(7) Uani 1 1 d . . . . .
H6A H 0.368736 0.684866 0.427957 0.049 Uiso 1 1 calc R U . . .
H6B H 0.274166 0.547722 0.424795 0.049 Uiso 1 1 calc R U . . .
C7 C 0.7328(6) 0.3951(3) 0.42818(17) 0.0432(8) Uani 1 1 d . . . . .
H7A H 0.809241 0.347882 0.391509 0.052 Uiso 1 1 calc R U . . .
H7B H 0.846177 0.392463 0.466948 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4917(6) 0.3353(3) 0.44763(16) 0.0393(7) Uani 1 1 d . . . . .
C9 C 0.2689(7) 0.5461(4) 0.76479(18) 0.0620(10) Uani 1 1 d . . . . .
H9A H 0.149245 0.486387 0.748666 0.093 Uiso 1 1 calc R U . . .
H9B H 0.183718 0.607915 0.791360 0.093 Uiso 1 1 calc R U . . .
H9C H 0.392605 0.505553 0.792609 0.093 Uiso 1 1 calc R U . . .
C10 C 0.5753(7) 0.7082(4) 0.7246(2) 0.0687(11) Uani 1 1 d . . . . .
H10A H 0.706300 0.674773 0.752888 0.103 Uiso 1 1 calc R U . . .
H10B H 0.485935 0.770961 0.749460 0.103 Uiso 1 1 calc R U . . .
H10C H 0.648024 0.743820 0.684295 0.103 Uiso 1 1 calc R U . . .


_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 1.799(3) . ?
S1 C7 1.825(3) . ?
O1 C1 1.431(3) . ?
O1 C3 1.411(3) . ?
O2 C1 1.422(4) . ?
O2 C2 1.403(4) . ?
O3 C2 1.399(4) . ?
O3 C5 1.440(3) . ?
O4 C4 1.442(3) . ?
O4 C8 1.360(4) . ?
O5 C8 1.206(4) . ?
C1 C9 1.507(5) . ?
C1 C10 1.504(4) . ?
C2 H2 0.9800 . ?
C2 C3 1.537(4) . ?
C3 H3 0.9800 . ?
C3 C4 1.510(4) . ?
C4 H4 0.9800 . ?
C4 C5 1.525(4) . ?
C5 H5 0.9800 . ?
C5 C6 1.506(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.485(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
C6 S1 C7 102.37(14) . . ?
C3 O1 C1 108.2(2) . . ?
C2 O2 C1 109.2(2) . . ?
C2 O3 C5 108.4(2) . . ?
C8 O4 C4 119.6(2) . . ?
O1 C1 C9 110.6(3) . . ?
O1 C1 C10 108.7(2) . . ?
O2 C1 O1 104.1(2) . . ?
O2 C1 C9 110.6(3) . . ?
O2 C1 C10 109.0(3) . . ?
C10 C1 C9 113.5(3) . . ?
O2 C2 H2 111.1 . . ?
O2 C2 C3 104.9(2) . . ?
O3 C2 O2 111.1(3) . . ?
O3 C2 H2 111.1 . . ?
O3 C2 C3 107.2(2) . . ?
C3 C2 H2 111.1 . . ?
O1 C3 C2 104.4(2) . . ?
O1 C3 H3 112.9 . . ?
O1 C3 C4 109.0(2) . . ?
C2 C3 H3 112.9 . . ?
C4 C3 C2 104.1(2) . . ?
C4 C3 H3 112.9 . . ?
O4 C4 C3 107.9(2) . . ?
O4 C4 H4 111.6 . . ?
O4 C4 C5 110.3(2) . . ?
C3 C4 H4 111.6 . . ?
C3 C4 C5 103.4(2) . . ?
C5 C4 H4 111.6 . . ?
O3 C5 C4 103.1(2) . . ?
O3 C5 H5 109.9 . . ?
O3 C5 C6 108.4(2) . . ?
C4 C5 H5 109.9 . . ?
C6 C5 C4 115.5(2) . . ?
C6 C5 H5 109.9 . . ?
S1 C6 H6A 108.8 . . ?
S1 C6 H6B 108.8 . . ?
C5 C6 S1 113.8(2) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
S1 C7 H7A 108.8 . . ?
S1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 S1 113.6(2) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
O4 C8 C7 118.5(3) . . ?
O5 C8 O4 117.2(3) . . ?
O5 C8 C7 124.3(3) . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
S1 C7 C8 O4 -72.6(3) . . . . ?
S1 C7 C8 O5 107.3(3) . . . . ?
O1 C3 C4 O4 153.2(2) . . . . ?
O1 C3 C4 C5 -89.9(3) . . . . ?
O2 C2 C3 O1 -3.6(3) . . . . ?
O2 C2 C3 C4 -117.8(2) . . . . ?
O3 C2 C3 O1 114.6(3) . . . . ?
O3 C2 C3 C4 0.4(3) . . . . ?
O3 C5 C6 S1 -170.8(2) . . . . ?
O4 C4 C5 O3 80.2(3) . . . . ?
O4 C4 C5 C6 -37.9(3) . . . . ?
C1 O1 C3 C2 21.2(3) . . . . ?
C1 O1 C3 C4 131.9(2) . . . . ?
C1 O2 C2 O3 -131.0(3) . . . . ?
C1 O2 C2 C3 -15.5(3) . . . . ?
C2 O2 C1 O1 28.5(3) . . . . ?
C2 O2 C1 C9 -90.3(3) . . . . ?
C2 O2 C1 C10 144.3(3) . . . . ?
C2 O3 C5 C4 36.9(3) . . . . ?
C2 O3 C5 C6 159.8(2) . . . . ?
C2 C3 C4 O4 -95.9(3) . . . . ?
C2 C3 C4 C5 21.0(3) . . . . ?
C3 O1 C1 O2 -30.8(3) . . . . ?
C3 O1 C1 C9 88.0(3) . . . . ?
C3 O1 C1 C10 -146.8(3) . . . . ?
C3 C4 C5 O3 -35.0(3) . . . . ?
C3 C4 C5 C6 -153.0(3) . . . . ?
C4 O4 C8 O5 -176.0(2) . . . . ?
C4 O4 C8 C7 3.9(4) . . . . ?
C4 C5 C6 S1 -55.8(3) . . . . ?
C5 O3 C2 O2 90.5(3) . . . . ?
C5 O3 C2 C3 -23.6(3) . . . . ?
C6 S1 C7 C8 23.8(3) . . . . ?
C7 S1 C6 C5 61.0(3) . . . . ?
C8 O4 C4 C3 -167.8(2) . . . . ?
C8 O4 C4 C5 79.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
