# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_2pxd_auto
_database_code_depnum_ccdc_archive 'CCDC 2371835'
loop_
_audit_author_name
_audit_author_address
'xiande peng'
;sichuan normol university
China
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H6 Cl O2 S Sb'
_chemical_formula_sum            'C2 H6 Cl O2 S Sb'
_chemical_formula_weight         251.33
_chemical_absolute_configuration ?
_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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   16.2952(6)
_cell_length_b                   5.8104(2)
_cell_length_c                   14.2328(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1347.58(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    303.38(10)
_cell_measurement_theta_max      30.9900
_cell_measurement_theta_min      2.4750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.703
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_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  0.0458
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14857
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.852
_diffrn_reflns_theta_min         2.500
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.38(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  37.00   0.50    0.06    --    6.02 -99.00   0.00  114
  2  ω    -21.00  39.00   0.50    0.06    --    6.02 -99.00 -30.00  120
  3  ω    -66.00  -3.00   0.50    0.06    --   -6.25 -77.00-120.00  126
  4  ω     -9.00  80.00   0.50    0.06    --    6.02  37.00  90.00  178
  5  ω    -15.00  69.00   0.50    0.06    --    6.02  77.00 150.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0404988000
_diffrn_orient_matrix_UB_12      0.0384687000
_diffrn_orient_matrix_UB_13      -0.0093531000
_diffrn_orient_matrix_UB_21      -0.0157592000
_diffrn_orient_matrix_UB_22      0.0857496000
_diffrn_orient_matrix_UB_23      -0.0305134000
_diffrn_orient_matrix_UB_31      -0.0026295000
_diffrn_orient_matrix_UB_32      0.0779007000
_diffrn_orient_matrix_UB_33      0.0382654000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.767
_reflns_number_gt                3192
_reflns_number_total             3521
_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       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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         1.116
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Flack x determined using 1313 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.002
_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)+(0.0336P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_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
Sb1 Sb 0.34421(2) 0.58020(6) 0.53725(3) 0.02660(11) Uani 1 1 d . . . . .
Sb2 Sb 0.44502(3) 1.07994(6) 0.59428(2) 0.02724(11) Uani 1 1 d . . . . .
S1 S 0.39303(11) 0.5019(3) 0.31654(12) 0.0361(3) Uani 1 1 d . . . . .
S2 S 0.57890(12) 0.9445(3) 0.42594(13) 0.0382(4) Uani 1 1 d . . . . .
Cl1 Cl 0.28613(12) 1.0892(3) 0.63138(13) 0.0402(4) Uani 1 1 d . . . . .
Cl2 Cl 0.41277(14) 0.5861(3) 0.70600(12) 0.0431(4) Uani 1 1 d . . . . .
O1 O 0.4244(3) 0.3375(7) 0.5087(3) 0.0278(9) Uani 1 1 d . . . . .
O2 O 0.4176(3) 0.8355(7) 0.5044(3) 0.0287(9) Uani 1 1 d . . . . .
O3 O 0.3204(3) 0.5521(8) 0.3837(3) 0.0385(11) Uani 1 1 d . . . . .
O4 O 0.5678(3) 1.0566(8) 0.5231(4) 0.0429(12) Uani 1 1 d . . . . .
C1 C 0.3889(5) 0.2017(12) 0.2958(5) 0.0449(17) Uani 1 1 d . . . . .
H1A H 0.397109 0.120870 0.353853 0.067 Uiso 1 1 calc R U . . .
H1B H 0.431164 0.159450 0.252051 0.067 Uiso 1 1 calc R U . . .
H1C H 0.336279 0.162123 0.270199 0.067 Uiso 1 1 calc R U . . .
C2 C 0.6024(5) 0.6518(13) 0.4491(6) 0.0518(19) Uani 1 1 d . . . . .
H2A H 0.643919 0.643282 0.496842 0.078 Uiso 1 1 calc R U . . .
H2B H 0.622153 0.580081 0.392702 0.078 Uiso 1 1 calc R U . . .
H2C H 0.553901 0.573783 0.470286 0.078 Uiso 1 1 calc R U . . .
C3 C 0.6786(6) 1.0373(16) 0.3907(6) 0.057(2) Uani 1 1 d . . . . .
H3A H 0.676251 1.195636 0.371585 0.085 Uiso 1 1 calc R U . . .
H3B H 0.697224 0.944610 0.339129 0.085 Uiso 1 1 calc R U . . .
H3C H 0.715952 1.021734 0.442478 0.085 Uiso 1 1 calc R U . . .
C4 C 0.3536(6) 0.5979(13) 0.2060(6) 0.055(2) Uani 1 1 d . . . . .
H4A H 0.302295 0.522863 0.193534 0.082 Uiso 1 1 calc R U . . .
H4B H 0.392069 0.560999 0.157129 0.082 Uiso 1 1 calc R U . . .
H4C H 0.345412 0.761460 0.207936 0.082 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
Sb1 Cl2 2.6492(18) . ?
Sb1 O1 1.965(4) . ?
Sb1 O2 1.961(4) . ?
Sb1 O3 2.225(5) . ?
Sb2 Cl1 2.6430(19) . ?
Sb2 O1 1.959(4) 1_565 ?
Sb2 O2 1.963(4) . ?
Sb2 O4 2.246(5) . ?
S1 O3 1.550(6) . ?
S1 C1 1.770(7) . ?
S1 C4 1.789(9) . ?
S2 O4 1.539(5) . ?
S2 C2 1.774(8) . ?
S2 C3 1.784(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 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
O1 Sb1 Cl2 85.20(13) . . ?
O1 Sb1 O3 81.98(17) . . ?
O2 Sb1 Cl2 87.09(13) . . ?
O2 Sb1 O1 95.06(18) . . ?
O2 Sb1 O3 85.87(18) . . ?
O3 Sb1 Cl2 164.76(15) . . ?
O1 Sb2 Cl1 86.60(13) 1_565 . ?
O1 Sb2 O2 96.24(18) 1_565 . ?
O1 Sb2 O4 85.32(18) 1_565 . ?
O2 Sb2 Cl1 85.50(13) . . ?
O2 Sb2 O4 82.26(17) . . ?
O4 Sb2 Cl1 164.50(14) . . ?
O3 S1 C1 105.0(3) . . ?
O3 S1 C4 102.1(4) . . ?
C1 S1 C4 98.5(4) . . ?
O4 S2 C2 105.3(3) . . ?
O4 S2 C3 103.4(4) . . ?
C2 S2 C3 98.4(4) . . ?
Sb2 O1 Sb1 122.28(19) 1_545 . ?
Sb1 O2 Sb2 122.1(2) . . ?
S1 O3 Sb1 119.1(3) . . ?
S2 O4 Sb2 122.4(3) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
C1 S1 O3 Sb1 98.0(3) . . . . ?
C2 S2 O4 Sb2 -91.8(4) . . . . ?
C3 S2 O4 Sb2 165.5(4) . . . . ?
C4 S1 O3 Sb1 -159.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 10.789
_oxdiff_exptl_absorpt_empirical_full_min 0.399
