# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2366861'
loop_
_audit_author_name
_audit_author_address
'xiaodong zhang'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2025-07-29 downloaded from the CCDC.
;
_audit_creation_date             2024-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H22 O12 S2 Y, C6 H5 O3 S, 3(H2 O)'
_chemical_formula_sum            'C18 H33 O18 S3 Y'
_chemical_formula_weight         722.53
_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'
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'
Y Y -2.7962 3.5667 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.8601(5)
_cell_length_b                   7.4977(2)
_cell_length_c                   17.4276(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.1830(10)
_cell_angle_gamma                90
_cell_volume                     1472.34(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    296.5
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5992
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1112 before and 0.0883 after correction. The Ratio of minimum to maximum transmission is 0.8039. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25897
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.411
_diffrn_reflns_theta_min         2.460
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_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_standards_number         0
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                4785
_reflns_number_total             5835
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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         0.474
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.043(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5835
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      2.955
_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)+(0.0367P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0823
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.957(7)
 0.043(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 H00N-H00K_$1
 2.2 with sigma of 0.02
 H00K_$1-H00N
 2.2 with sigma of 0.02
 H00K-H00N
 2.2 with sigma of 0.02
 O006_$2-O006
 3.4 with sigma of 0.02
 O005-H00B
 0.86 with sigma of 0.02
 H00A-H00N
 2.2 with sigma of 0.02
4.a Free rotating group:
 O007(H00M,H00N), O00D(H00O), O00M(H00,H)
4.b Rotating group:
 O005(H00A), O00C(H00C,H00D), O00E(H00E,H00F), O00F(H00G,H00H), O00I(H00I,
 H00J), O00K(H00K,H00L)
4.c Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014)
;
_atom_sites_solution_hydrogens   mixed
_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
Y001 Y 0.71164(4) 0.71387(8) 0.22094(3) 0.02205(14) Uani 1 1 d . . . . .
S02 S 0.49512(13) 1.06931(17) 0.20437(9) 0.0297(4) Uani 1 1 d . . . . .
S03 S 0.85651(13) -0.04124(18) 0.55389(8) 0.0305(4) Uani 1 1 d . . . . .
S04 S 0.82758(14) 0.4166(2) 0.10082(9) 0.0347(4) Uani 1 1 d . . . . .
O005 O 0.5523(4) 0.5372(5) 0.1458(3) 0.0352(10) Uani 1 1 d D . . . .
H00A H 0.513448 0.590437 0.100811 0.053 Uiso 1 1 d DGR . . . .
O006 O 0.4702(3) 1.1873(5) 0.1351(2) 0.0389(10) Uani 1 1 d D . . . .
O007 O 0.4226(4) 0.6102(6) -0.0130(2) 0.0464(11) Uani 1 1 d . . . . .
H00M H 0.361644 0.625163 -0.053908 0.070 Uiso 1 1 d G . . . .
H00N H 0.483505 0.598192 -0.028293 0.070 Uiso 1 1 d DG . . . .
O008 O 0.5750(3) 1.1478(5) 0.2774(2) 0.0405(11) Uani 1 1 d . . . . .
O009 O 0.8224(3) 0.5149(5) 0.1726(2) 0.0349(10) Uani 1 1 d . . . . .
O00A O 0.9399(4) -0.0914(6) 0.6318(2) 0.0419(11) Uani 1 1 d . . . . .
O00B O 0.5389(3) 0.8957(5) 0.1875(2) 0.0332(10) Uani 1 1 d . . . . .
O00C O 0.7020(4) 0.4670(5) 0.3007(2) 0.0382(10) Uani 1 1 d . . . . .
H00C H 0.634925 0.411781 0.280686 0.057 Uiso 1 1 d GR . . . .
H00D H 0.700457 0.501793 0.347827 0.057 Uiso 1 1 d GR . . . .
O00D O 0.9514(5) 1.0728(7) 0.3743(3) 0.0559(14) Uani 1 1 d . . . . .
H00O H 0.968075 1.182158 0.370841 0.084 Uiso 1 1 d G . . . .
O00E O 0.6961(4) 0.8419(5) 0.3405(2) 0.0381(10) Uani 1 1 d . . . . .
H00E H 0.679538 0.955045 0.333269 0.057 Uiso 1 1 d GR . . . .
H00F H 0.764709 0.840766 0.377989 0.057 Uiso 1 1 d GR . . . .
O00F O 0.8022(4) 0.9914(5) 0.2247(2) 0.0441(11) Uani 1 1 d . . . . .
H00G H 0.812118 1.044940 0.271329 0.066 Uiso 1 1 d GR . . . .
H00H H 0.755289 1.065378 0.189669 0.066 Uiso 1 1 d GR . . . .
O00G O 0.8377(4) -0.1870(6) 0.4960(3) 0.0486(12) Uani 1 1 d . . . . .
O00H O 0.8908(4) 0.1227(6) 0.5220(3) 0.0493(12) Uani 1 1 d . . . . .
O00I O 0.9044(3) 0.6929(7) 0.3177(2) 0.0441(10) Uani 1 1 d . . . . .
H00I H 0.929086 0.796583 0.336064 0.066 Uiso 1 1 d GR . . . .
H00J H 0.953994 0.658905 0.294006 0.066 Uiso 1 1 d GR . . . .
O00J O 0.7419(4) 0.4820(7) 0.0275(2) 0.0550(13) Uani 1 1 d . . . . .
O00K O 0.6842(4) 0.7972(6) 0.0854(2) 0.0407(10) Uani 1 1 d . . . . .
H00K H 0.603292 0.824233 0.054018 0.061 Uiso 1 1 d DGR . . . .
H00L H 0.699907 0.703735 0.052186 0.061 Uiso 1 1 d GR . . . .
O00L O 0.8179(4) 0.2258(7) 0.1098(3) 0.0611(13) Uani 1 1 d . . . . .
O00M O 0.8084(5) 0.4530(6) 0.4580(3) 0.0681(16) Uani 1 1 d . . . . .
H00 H 0.840617 0.368229 0.489854 0.102 Uiso 1 1 d G . . . .
H H 0.841380 0.546599 0.482244 0.102 Uiso 1 1 d G . . . .
C00N C 0.9699(5) 0.4570(7) 0.0934(3) 0.0299(14) Uani 1 1 d . . . . .
C00O C 0.3611(5) 1.0323(7) 0.2249(3) 0.0269(13) Uani 1 1 d . . . . .
C00P C 0.6325(6) 0.0945(8) 0.5112(4) 0.0409(16) Uani 1 1 d . . . . .
H00P H 0.647669 0.138469 0.465500 0.049 Uiso 1 1 calc R . . . .
C00Q C 0.3641(7) 0.9694(9) 0.2993(4) 0.0507(19) Uani 1 1 d . . . . .
H00Q H 0.436616 0.943232 0.337598 0.061 Uiso 1 1 calc R . . . .
C00R C 0.7199(5) 0.0017(8) 0.5690(4) 0.0316(14) Uani 1 1 d . . . . .
C00S C 0.2538(5) 1.0723(9) 0.1676(4) 0.0417(16) Uani 1 1 d . . . . .
H00S H 0.251707 1.114545 0.117003 0.050 Uiso 1 1 calc R . . . .
C00T C 0.9945(6) 0.3989(8) 0.0249(4) 0.0404(16) Uani 1 1 d . . . . .
H00T H 0.936555 0.340881 -0.016031 0.049 Uiso 1 1 calc R . . . .
C00U C 1.0554(6) 0.5407(9) 0.1544(4) 0.0436(17) Uani 1 1 d . . . . .
H00U H 1.038544 0.578983 0.200453 0.052 Uiso 1 1 calc R . . . .
C00V C 0.5236(7) 0.1216(10) 0.5214(5) 0.056(2) Uani 1 1 d . . . . .
H00V H 0.464284 0.180463 0.481658 0.067 Uiso 1 1 calc R . . . .
C00W C 0.1493(6) 1.0488(9) 0.1865(5) 0.0528(19) Uani 1 1 d . . . . .
H00W H 0.076551 1.075531 0.148644 0.063 Uiso 1 1 calc R . . . .
C00X C 0.6964(7) -0.0600(9) 0.6375(4) 0.0469(18) Uani 1 1 d . . . . .
H00X H 0.754216 -0.122978 0.676603 0.056 Uiso 1 1 calc R . . . .
C00Y C 1.1677(6) 0.5678(10) 0.1469(4) 0.0546(19) Uani 1 1 d . . . . .
H00Y H 1.226238 0.624447 0.187989 0.065 Uiso 1 1 calc R . . . .
C00Z C 0.5887(7) -0.0284(10) 0.6477(5) 0.062(2) Uani 1 1 d . . . . .
H00Z H 0.573857 -0.068380 0.694143 0.074 Uiso 1 1 calc R . . . .
C010 C 1.1061(6) 0.4279(10) 0.0179(5) 0.0525(19) Uani 1 1 d . . . . .
H010 H 1.122859 0.390943 -0.028302 0.063 Uiso 1 1 calc R . . . .
C011 C 0.2606(7) 0.9445(10) 0.3178(5) 0.059(2) Uani 1 1 d . . . . .
H011 H 0.263273 0.900056 0.368131 0.071 Uiso 1 1 calc R . . . .
C012 C 1.1917(6) 0.5108(10) 0.0788(5) 0.054(2) Uani 1 1 d . . . . .
H012 H 1.266816 0.528675 0.073984 0.065 Uiso 1 1 calc R . . . .
C013 C 0.5017(7) 0.0624(10) 0.5897(5) 0.064(2) Uani 1 1 d . . . . .
H013 H 0.428346 0.083373 0.596930 0.077 Uiso 1 1 calc R . . . .
C014 C 0.1545(7) 0.9848(10) 0.2626(5) 0.059(2) Uani 1 1 d . . . . .
H014 H 0.084819 0.969612 0.275643 0.071 Uiso 1 1 calc R . . . .
H00B H 0.526(6) 0.430(5) 0.144(4) 0.05(2) Uiso 1 1 d D . . . .
H00R H 0.922(6) 1.088(10) 0.412(4) 0.06(3) Uiso 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
Y001 O005 2.344(4) . ?
Y001 O009 2.314(4) . ?
Y001 O00B 2.377(4) . ?
Y001 O00C 2.339(4) . ?
Y001 O00E 2.353(4) . ?
Y001 O00F 2.333(4) . ?
Y001 O00I 2.385(3) . ?
Y001 O00K 2.365(4) . ?
S02 O006 1.450(4) . ?
S02 O008 1.454(4) . ?
S02 O00B 1.465(4) . ?
S02 C00O 1.757(6) . ?
S03 O00A 1.458(4) . ?
S03 O00G 1.457(4) . ?
S03 O00H 1.459(4) . ?
S03 C00R 1.750(6) . ?
S04 O009 1.469(4) . ?
S04 O00J 1.447(5) . ?
S04 O00L 1.448(5) . ?
S04 C00N 1.758(6) . ?
C00N C00T 1.385(8) . ?
C00N C00U 1.371(8) . ?
C00O C00Q 1.369(8) . ?
C00O C00S 1.383(8) . ?
C00P C00R 1.386(8) . ?
C00P C00V 1.373(10) . ?
C00Q C011 1.375(10) . ?
C00R C00X 1.388(9) . ?
C00S C00W 1.389(9) . ?
C00T C010 1.383(9) . ?
C00U C00Y 1.393(9) . ?
C00V C013 1.369(11) . ?
C00W C014 1.394(10) . ?
C00X C00Z 1.365(10) . ?
C00Y C012 1.373(10) . ?
C00Z C013 1.378(10) . ?
C010 C012 1.368(10) . ?
C011 C014 1.358(10) . ?

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
O005 Y001 O00B 72.81(13) . . ?
O005 Y001 O00E 116.95(15) . . ?
O005 Y001 O00I 141.75(15) . . ?
O005 Y001 O00K 75.84(15) . . ?
O009 Y001 O005 83.23(15) . . ?
O009 Y001 O00B 145.52(13) . . ?
O009 Y001 O00C 81.07(14) . . ?
O009 Y001 O00E 142.74(14) . . ?
O009 Y001 O00F 106.06(16) . . ?
O009 Y001 O00I 71.77(14) . . ?
O009 Y001 O00K 73.95(14) . . ?
O00B Y001 O00I 140.70(14) . . ?
O00C Y001 O005 72.82(14) . . ?
O00C Y001 O00B 113.68(14) . . ?
O00C Y001 O00E 76.39(14) . . ?
O00C Y001 O00I 75.01(15) . . ?
O00C Y001 O00K 141.77(14) . . ?
O00E Y001 O00B 71.56(14) . . ?
O00E Y001 O00I 73.95(14) . . ?
O00E Y001 O00K 138.77(15) . . ?
O00F Y001 O005 143.44(14) . . ?
O00F Y001 O00B 81.33(14) . . ?
O00F Y001 O00C 142.80(14) . . ?
O00F Y001 O00E 76.94(15) . . ?
O00F Y001 O00I 73.00(15) . . ?
O00F Y001 O00K 73.21(14) . . ?
O00K Y001 O00B 76.33(14) . . ?
O00K Y001 O00I 121.76(15) . . ?
O006 S02 O008 112.9(2) . . ?
O006 S02 O00B 111.6(2) . . ?
O006 S02 C00O 107.7(2) . . ?
O008 S02 O00B 111.2(2) . . ?
O008 S02 C00O 105.6(3) . . ?
O00B S02 C00O 107.5(2) . . ?
O00A S03 O00H 112.5(3) . . ?
O00A S03 C00R 107.4(3) . . ?
O00G S03 O00A 111.4(2) . . ?
O00G S03 O00H 111.7(3) . . ?
O00G S03 C00R 107.0(3) . . ?
O00H S03 C00R 106.5(3) . . ?
O009 S04 C00N 105.8(3) . . ?
O00J S04 O009 112.2(3) . . ?
O00J S04 O00L 111.9(3) . . ?
O00J S04 C00N 107.6(3) . . ?
O00L S04 O009 112.2(2) . . ?
O00L S04 C00N 106.8(3) . . ?
S04 O009 Y001 144.4(2) . . ?
S02 O00B Y001 142.4(2) . . ?
C00T C00N S04 118.3(5) . . ?
C00U C00N S04 121.1(5) . . ?
C00U C00N C00T 120.6(6) . . ?
C00Q C00O S02 119.3(5) . . ?
C00Q C00O C00S 120.3(6) . . ?
C00S C00O S02 120.3(4) . . ?
C00V C00P C00R 120.1(6) . . ?
C00O C00Q C011 120.4(7) . . ?
C00P C00R S03 120.0(5) . . ?
C00P C00R C00X 119.2(6) . . ?
C00X C00R S03 120.8(5) . . ?
C00O C00S C00W 119.3(6) . . ?
C010 C00T C00N 119.5(6) . . ?
C00N C00U C00Y 119.4(6) . . ?
C013 C00V C00P 120.4(7) . . ?
C00S C00W C014 119.4(6) . . ?
C00Z C00X C00R 120.1(7) . . ?
C012 C00Y C00U 119.9(7) . . ?
C00X C00Z C013 120.5(7) . . ?
C012 C010 C00T 120.1(6) . . ?
C014 C011 C00Q 120.1(7) . . ?
C010 C012 C00Y 120.5(7) . . ?
C00V C013 C00Z 119.7(7) . . ?
C011 C014 C00W 120.4(7) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.957(7)
2 0.043(7)

