# Supplementary Information (SI) for Chemical Science.
# 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_40581
_database_code_depnum_ccdc_archive 'CCDC 2495728'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

_audit_creation_date             2022-02-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'Ce2 Cl10, 4(C14 H8 S4)'
_chemical_formula_sum            'C56 H32 Ce2 Cl10 S16'
_chemical_formula_weight         1852.51

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'
Ce Ce -0.2486 2.6331 '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'
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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8618(2)
_cell_length_b                   15.5465(2)
_cell_length_c                   15.6088(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.663(2)
_cell_angle_gamma                90
_cell_volume                     3167.59(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32420
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2800
_cell_measurement_theta_min      2.6010
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            93145
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_min         2.410
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Dectris Pilatus3 R 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  25.00   0.50   35.00    --   17.33  77.00-180.00   94
  2  ω    -48.00 101.00   0.50   35.00    --   17.33  19.00  90.00  298
  3  ω    -69.00  21.00   0.50   35.00    --   17.33 -37.00 120.00  180
  4  ω    -19.00  59.00   0.50   35.00    --   17.33  57.00  90.00  156
  5  ω    -25.00  57.00   0.50   35.00    --   17.33 -77.00-120.00  164
  6  ω    -22.00  25.00   0.50   35.00    --   17.33  77.00 -30.00   94
  7  ω    -19.00  59.00   0.50   35.00    --   17.33  57.00-150.00  156
  8  ω    -59.00  44.00   0.50   35.00    --   17.33 -57.00 -90.00  206
  9  ω    -73.00   5.00   0.50   35.00    --   17.33 -19.00   0.00  156
 10  ω    -25.00  22.00   0.50   35.00    --  -17.64 -77.00 120.00   94
 11  ω    -69.00  -5.00   0.50   35.00    --   17.33 -37.00  60.00  128
 12  ω    -25.00  57.00   0.50   35.00    --   17.33 -77.00  30.00  164
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0524393000
_diffrn_orient_matrix_UB_12      -0.0110551000
_diffrn_orient_matrix_UB_13      0.0202415000
_diffrn_orient_matrix_UB_21      0.0141580000
_diffrn_orient_matrix_UB_22      0.0418374000
_diffrn_orient_matrix_UB_23      -0.0094051000
_diffrn_orient_matrix_UB_31      -0.0010559000
_diffrn_orient_matrix_UB_32      0.0144035000
_diffrn_orient_matrix_UB_33      0.0428083000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_number_gt                19599
_reflns_number_total             26461
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         1.995
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         26461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.071
_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)+(0.0449P)²+39.9883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1703
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_refine_special_details          
;
 Refined as a 3-component twin.
;

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
Ce1 Ce 0.36095(3) 0.47908(3) 0.54054(3) 0.01235(12) Uani 1 1 d . . . . .
Cl1 Cl 0.36886(15) 0.30942(13) 0.49730(12) 0.0172(4) Uani 1 1 d . . . . .
Cl2 Cl 0.15380(14) 0.47736(14) 0.46436(12) 0.0182(4) Uani 1 1 d . . . . .
Cl3 Cl 0.35131(15) 0.65138(13) 0.56930(12) 0.0166(4) Uani 1 1 d . . . . .
Cl4 Cl 0.58377(14) 0.48601(13) 0.61618(11) 0.0148(3) Uani 1 1 d . . . . .
Cl5 Cl 0.36135(17) 0.44094(14) 0.70959(12) 0.0220(4) Uani 1 1 d . . . . .
S1 S 0.36071(15) 0.33747(13) 1.01634(12) 0.0140(4) Uani 1 1 d . . . . .
S2 S 0.39473(14) 0.44529(13) 1.17812(11) 0.0128(3) Uani 1 1 d . . . . .
S3 S 0.37331(15) 0.61436(13) 1.05549(12) 0.0151(4) Uani 1 1 d . . . . .
S4 S 0.36584(14) 0.50527(13) 0.89990(11) 0.0128(4) Uani 1 1 d . . . . .
C1 C 0.3740(6) 0.4389(5) 1.0630(4) 0.0124(14) Uani 1 1 d . . . . .
C2 C 0.3747(6) 0.2828(5) 1.1174(5) 0.0145(14) Uani 1 1 d . . . . .
C3 C 0.3708(6) 0.1939(6) 1.1224(5) 0.0178(15) Uani 1 1 d . . . . .
H3 H 0.361520 0.159064 1.070251 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3807(6) 0.1574(6) 1.2058(5) 0.0194(16) Uani 1 1 d . . . . .
H4 H 0.377890 0.096629 1.211076 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3949(6) 0.2089(6) 1.2824(5) 0.0188(16) Uani 1 1 d . . . . .
H5 H 0.401111 0.182334 1.338795 0.023 Uiso 1 1 calc R U . . .
C6 C 0.4001(6) 0.2979(6) 1.2783(5) 0.0169(15) Uani 1 1 d . . . . .
H6 H 0.410839 0.332298 1.331054 0.020 Uiso 1 1 calc R U . . .
C7 C 0.3889(6) 0.3350(5) 1.1944(5) 0.0137(14) Uani 1 1 d . . . . .
C8 C 0.3709(6) 0.5131(5) 1.0118(5) 0.0140(14) Uani 1 1 d . . . . .
C9 C 0.3711(5) 0.6685(5) 0.9567(5) 0.0127(14) Uani 1 1 d . . . . .
C10 C 0.3713(6) 0.7580(6) 0.9503(5) 0.0169(15) Uani 1 1 d . . . . .
H10 H 0.373440 0.793130 1.000786 0.020 Uiso 1 1 calc R U . . .
C11 C 0.3681(6) 0.7945(6) 0.8679(6) 0.0197(16) Uani 1 1 d . . . . .
H11 H 0.369117 0.855286 0.862112 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3635(6) 0.7423(6) 0.7934(5) 0.0186(16) Uani 1 1 d . . . . .
H12 H 0.361178 0.768496 0.737798 0.022 Uiso 1 1 calc R U . . .
C13 C 0.3621(6) 0.6532(6) 0.7992(5) 0.0158(15) Uani 1 1 d . . . . .
H13 H 0.358410 0.618444 0.748105 0.019 Uiso 1 1 calc R U . . .
C14 C 0.3663(6) 0.6161(5) 0.8816(5) 0.0125(14) Uani 1 1 d . . . . .
S5 S 0.35572(15) -0.00554(13) 0.38882(12) 0.0149(4) Uani 1 1 d . . . . .
S6 S 0.38621(14) -0.15616(12) 0.50889(12) 0.0132(3) Uani 1 1 d . . . . .
S7 S 0.38570(15) -0.03609(13) 0.67332(12) 0.0166(4) Uani 1 1 d . . . . .
S8 S 0.37860(14) 0.11675(13) 0.56096(12) 0.0132(4) Uani 1 1 d . . . . .
C15 C 0.3742(6) -0.0465(5) 0.4956(5) 0.0129(14) Uani 1 1 d . . . . .
C16 C 0.3583(6) -0.1052(5) 0.3380(5) 0.0158(15) Uani 1 1 d . . . . .
C17 C 0.3454(6) -0.1148(6) 0.2458(5) 0.0181(16) Uani 1 1 d . . . . .
H17 H 0.334068 -0.066493 0.206371 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3496(6) -0.1967(6) 0.2144(5) 0.0196(16) Uani 1 1 d . . . . .
H18 H 0.342626 -0.204509 0.152211 0.023 Uiso 1 1 calc R U . . .
C19 C 0.3639(6) -0.2686(6) 0.2704(5) 0.0186(16) Uani 1 1 d . . . . .
H19 H 0.365789 -0.324247 0.245861 0.022 Uiso 1 1 calc R U . . .
C20 C 0.3754(6) -0.2598(5) 0.3619(5) 0.0150(15) Uani 1 1 d . . . . .
H20 H 0.385457 -0.308691 0.400466 0.018 Uiso 1 1 calc R U . . .
C21 C 0.3717(6) -0.1773(5) 0.3955(5) 0.0138(14) Uani 1 1 d . . . . .
C22 C 0.3792(6) 0.0065(5) 0.5699(5) 0.0138(14) Uani 1 1 d . . . . .
C23 C 0.3916(6) 0.0625(5) 0.7277(5) 0.0155(15) Uani 1 1 d . . . . .
C24 C 0.3990(6) 0.0701(6) 0.8190(5) 0.0193(16) Uani 1 1 d . . . . .
H24 H 0.402786 0.020495 0.855620 0.023 Uiso 1 1 calc R U . . .
C25 C 0.4005(7) 0.1518(6) 0.8546(5) 0.0222(17) Uani 1 1 d . . . . .
H25 H 0.404948 0.158450 0.916339 0.027 Uiso 1 1 calc R U . . .
C26 C 0.3956(6) 0.2244(6) 0.8013(5) 0.0194(16) Uani 1 1 d . . . . .
H26 H 0.397223 0.279800 0.827440 0.023 Uiso 1 1 calc R U . . .
C27 C 0.3884(6) 0.2179(6) 0.7102(5) 0.0170(15) Uani 1 1 d . . . . .
H27 H 0.384985 0.267713 0.674055 0.020 Uiso 1 1 calc R U . . .
C28 C 0.3865(6) 0.1361(5) 0.6741(5) 0.0140(14) Uani 1 1 d . . . . .


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
Ce1 Cl1 2.734(2) . ?
Ce1 Cl2 2.7133(19) . ?
Ce1 Cl3 2.727(2) . ?
Ce1 Cl4 2.8509(16) 3_666 ?
Ce1 Cl4 2.9140(19) . ?
Ce1 Cl5 2.7027(17) . ?
S1 C1 1.720(8) . ?
S1 C2 1.744(8) . ?
S2 C1 1.725(7) . ?
S2 C7 1.740(8) . ?
S3 C8 1.712(8) . ?
S3 C9 1.749(7) . ?
S4 C8 1.728(7) . ?
S4 C14 1.747(8) . ?
C1 C8 1.396(11) . ?
C2 C3 1.387(12) . ?
C2 C7 1.409(10) . ?
C3 C4 1.383(11) . ?
C4 C5 1.397(12) . ?
C5 C6 1.388(12) . ?
C6 C7 1.391(10) . ?
C9 C10 1.395(12) . ?
C9 C14 1.411(10) . ?
C10 C11 1.393(11) . ?
C11 C12 1.400(12) . ?
C12 C13 1.389(12) . ?
C13 C14 1.393(10) . ?
S5 C15 1.721(7) . ?
S5 C16 1.746(9) . ?
S6 C15 1.718(8) . ?
S6 C21 1.743(7) . ?
S7 C22 1.719(7) . ?
S7 C23 1.740(8) . ?
S8 C22 1.719(8) . ?
S8 C28 1.759(7) . ?
C15 C22 1.405(10) . ?
C16 C17 1.397(10) . ?
C16 C21 1.409(11) . ?
C17 C18 1.372(13) . ?
C18 C19 1.393(12) . ?
C19 C20 1.389(10) . ?
C20 C21 1.394(11) . ?
C23 C24 1.400(10) . ?
C23 C28 1.405(11) . ?
C24 C25 1.384(13) . ?
C25 C26 1.391(13) . ?
C26 C27 1.395(10) . ?
C27 C28 1.386(11) . ?

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
Cl1 Ce1 Cl4 85.82(5) . 3_666 ?
Cl1 Ce1 Cl4 90.60(6) . . ?
Cl2 Ce1 Cl1 90.38(6) . . ?
Cl2 Ce1 Cl3 88.77(6) . . ?
Cl2 Ce1 Cl4 177.52(6) . . ?
Cl2 Ce1 Cl4 100.15(5) . 3_666 ?
Cl3 Ce1 Cl1 175.32(5) . . ?
Cl3 Ce1 Cl4 90.06(6) . . ?
Cl3 Ce1 Cl4 89.80(5) . 3_666 ?
Cl4 Ce1 Cl4 77.66(5) 3_666 . ?
Cl5 Ce1 Cl1 92.42(6) . . ?
Cl5 Ce1 Cl2 94.58(6) . . ?
Cl5 Ce1 Cl3 92.23(6) . . ?
Cl5 Ce1 Cl4 87.64(6) . . ?
Cl5 Ce1 Cl4 165.17(6) . 3_666 ?
Ce1 Cl4 Ce1 102.34(5) 3_666 . ?
C1 S1 C2 95.8(4) . . ?
C1 S2 C7 95.5(4) . . ?
C8 S3 C9 95.7(4) . . ?
C8 S4 C14 95.5(4) . . ?
S1 C1 S2 116.8(4) . . ?
C8 C1 S1 122.5(5) . . ?
C8 C1 S2 120.7(6) . . ?
C3 C2 S1 122.9(6) . . ?
C3 C2 C7 121.5(7) . . ?
C7 C2 S1 115.6(6) . . ?
C4 C3 C2 118.0(7) . . ?
C3 C4 C5 120.7(8) . . ?
C6 C5 C4 121.8(7) . . ?
C5 C6 C7 117.7(7) . . ?
C2 C7 S2 116.3(6) . . ?
C6 C7 S2 123.4(6) . . ?
C6 C7 C2 120.3(8) . . ?
S3 C8 S4 117.1(5) . . ?
C1 C8 S3 122.6(5) . . ?
C1 C8 S4 120.2(6) . . ?
C10 C9 S3 122.9(6) . . ?
C10 C9 C14 121.2(7) . . ?
C14 C9 S3 115.9(6) . . ?
C11 C10 C9 118.1(7) . . ?
C10 C11 C12 120.6(8) . . ?
C13 C12 C11 121.5(7) . . ?
C12 C13 C14 118.4(7) . . ?
C9 C14 S4 115.8(5) . . ?
C13 C14 S4 124.0(6) . . ?
C13 C14 C9 120.2(7) . . ?
C15 S5 C16 95.3(4) . . ?
C15 S6 C21 95.2(4) . . ?
C22 S7 C23 95.6(4) . . ?
C22 S8 C28 95.3(4) . . ?
S6 C15 S5 117.4(4) . . ?
C22 C15 S5 122.1(6) . . ?
C22 C15 S6 120.4(6) . . ?
C17 C16 S5 123.2(7) . . ?
C17 C16 C21 121.0(8) . . ?
C21 C16 S5 115.7(6) . . ?
C18 C17 C16 117.5(8) . . ?
C17 C18 C19 122.3(7) . . ?
C20 C19 C18 120.6(8) . . ?
C19 C20 C21 118.1(7) . . ?
C16 C21 S6 116.3(6) . . ?
C20 C21 S6 123.3(6) . . ?
C20 C21 C16 120.4(6) . . ?
S8 C22 S7 117.2(4) . . ?
C15 C22 S7 121.4(6) . . ?
C15 C22 S8 121.4(6) . . ?
C24 C23 S7 123.1(7) . . ?
C24 C23 C28 120.6(8) . . ?
C28 C23 S7 116.3(5) . . ?
C25 C24 C23 118.2(8) . . ?
C24 C25 C26 120.9(7) . . ?
C25 C26 C27 121.6(8) . . ?
C28 C27 C26 117.7(8) . . ?
C23 C28 S8 115.5(6) . . ?
C27 C28 S8 123.4(6) . . ?
C27 C28 C23 121.0(7) . . ?

_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 1.328
_oxdiff_exptl_absorpt_empirical_full_min 0.769
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5417(19) 13002 47287 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2558(14) 17621 42735 nmt 0.9886 0.0041 -0.0274 -0.0052 0.9997 -0.0030
0.0327 0.0018 1.0086
3 0.2025(13) 14772 45473 nmt -1.0092 0.0027 -0.0245 0.0012 1.0007 0.0001 0.0289
-0.0008 -0.9916

_twin_special_details            
;
Component 2 rotated by 1.5926° 
around [0.10 -0.98 -0.16] (reciprocal) or [0.08 -0.99 -0.13] (direct)
Component 3 rotated by -178.6140° 
around [0.00 1.00 -0.00] (reciprocal) or [0.00 1.00 -0.00] (direct)
;
