# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2417965'
loop_
_audit_author_name
_audit_author_address
'Ying Wang'
;College of Chemistry and Materials Science, Hebei University
China
;
_audit_update_record             
;
2025-01-18 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Ce K O8 S2'
_chemical_formula_moiety         'Ce K O8 S2'
_diffrn_source_power             0.07
_chemical_formula_weight         371.34
_chemical_melting_point          ?
_olex2_refinement_description    
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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'

_cell_length_a                   5.4149(3)
_cell_length_b                   6.9709(3)
_cell_length_c                   8.4674(4)
_cell_angle_alpha                86.3480(10)
_cell_angle_beta                 88.4250(10)
_cell_angle_gamma                88.5510(10)
_cell_volume                     318.76(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273.15
_cell_measurement_reflns_used    9783
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      27.50
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.869
_exptl_crystal_F_000             346
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    8.454
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0589 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.8924.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      273.15
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            27954
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_theta_min         2.411
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1452
_reflns_number_gt                1443
_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 BIS V6.2.16/2021-10-22 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0051P)²+1.0774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         1452
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0131
_refine_ls_R_factor_gt           0.0130
_refine_ls_wR_factor_ref         0.0324
_refine_ls_wR_factor_gt          0.0324
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_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_
_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 0.31200(3) 0.68038(2) 0.20167(2) 0.00933(5) Uani 1 1 d . . . . .
K1 K 0.74813(12) 1.15431(9) 0.31529(7) 0.01659(12) Uani 1 1 d . . . . .
S1 S -0.22229(11) 0.80379(9) -0.04685(7) 0.00833(12) Uani 1 1 d . . . . .
S2 S 0.75915(11) 0.67558(9) 0.43168(7) 0.00864(12) Uani 1 1 d . . . . .
O1 O -0.3848(4) 0.6445(3) -0.0841(2) 0.0163(4) Uani 1 1 d . . . . .
O2 O -0.3297(4) 0.8819(3) 0.0974(2) 0.0149(4) Uani 1 1 d . . . . .
O3 O -0.2133(4) 0.9505(3) -0.1779(2) 0.0138(4) Uani 1 1 d . . . . .
O4 O 0.0293(3) 0.7250(3) -0.0184(2) 0.0140(4) Uani 1 1 d . . . . .
O5 O 0.5385(3) 0.8062(3) 0.4236(2) 0.0118(4) Uani 1 1 d . . . . .
O6 O 0.7313(4) 0.5406(3) 0.3062(2) 0.0157(4) Uani 1 1 d . . . . .
O7 O 0.7701(4) 0.5783(3) 0.5891(2) 0.0164(4) Uani 1 1 d . . . . .
O8 O 0.9846(3) 0.7875(3) 0.3984(2) 0.0144(4) 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 K1 4.2828(7) . ?
Ce1 S1 3.3339(6) 1_655 ?
Ce1 S2 3.1470(6) . ?
Ce1 O1 2.549(2) 2_565 ?
Ce1 O1 2.907(2) 1_655 ?
Ce1 O2 2.531(2) 1_655 ?
Ce1 O3 2.6108(19) 2_575 ?
Ce1 O4 2.4434(19) . ?
Ce1 O5 2.4888(19) . ?
Ce1 O6 2.603(2) . ?
Ce1 O7 2.4856(19) 2_666 ?
Ce1 O8 2.531(2) 1_455 ?
K1 S1 3.3877(9) 2_675 ?
K1 O1 3.064(2) 2_575 ?
K1 O2 2.778(2) 1_655 ?
K1 O3 2.844(2) 2_675 ?
K1 O3 3.267(2) 2_575 ?
K1 O4 2.845(2) 2_675 ?
K1 O5 2.691(2) 2_676 ?
K1 O5 2.796(2) . ?
K1 O6 2.689(2) 1_565 ?
K1 O7 3.389(2) 2_776 ?
K1 O8 2.913(2) 2_776 ?
K1 O8 2.886(2) . ?
S1 O1 1.489(2) . ?
S1 O2 1.468(2) . ?
S1 O3 1.4612(19) . ?
S1 O4 1.4762(19) . ?
S2 O5 1.4842(19) . ?
S2 O6 1.476(2) . ?
S2 O7 1.459(2) . ?
S2 O8 1.4763(19) . ?

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
S1 Ce1 K1 62.580(14) 1_655 . ?
S2 Ce1 K1 52.097(14) . . ?
S2 Ce1 S1 78.254(16) . 1_655 ?
O1 Ce1 K1 137.23(5) 2_565 . ?
O1 Ce1 K1 89.05(4) 1_655 . ?
O1 Ce1 S1 26.49(4) 1_655 1_655 ?
O1 Ce1 S1 82.14(5) 2_565 1_655 ?
O1 Ce1 S2 95.30(4) 1_655 . ?
O1 Ce1 S2 99.84(5) 2_565 . ?
O1 Ce1 O1 58.96(7) 2_565 1_655 ?
O1 Ce1 O3 152.51(6) 2_565 2_575 ?
O1 Ce1 O6 72.79(6) 2_565 . ?
O2 Ce1 K1 38.22(4) 1_655 . ?
O2 Ce1 S1 24.43(4) 1_655 1_655 ?
O2 Ce1 S2 66.02(5) 1_655 . ?
O2 Ce1 O1 50.84(6) 1_655 1_655 ?
O2 Ce1 O1 104.90(6) 1_655 2_565 ?
O2 Ce1 O3 65.86(6) 1_655 2_575 ?
O2 Ce1 O6 68.50(6) 1_655 . ?
O2 Ce1 O8 124.73(6) 1_655 1_455 ?
O3 Ce1 K1 49.64(4) 2_575 . ?
O3 Ce1 S1 82.72(4) 2_575 1_655 ?
O3 Ce1 S2 99.36(5) 2_575 . ?
O3 Ce1 O1 99.79(6) 2_575 1_655 ?
O4 Ce1 K1 118.68(5) . . ?
O4 Ce1 S1 89.08(5) . 1_655 ?
O4 Ce1 S2 166.87(5) . . ?
O4 Ce1 O1 74.14(6) . 1_655 ?
O4 Ce1 O1 81.62(7) . 2_565 ?
O4 Ce1 O2 100.93(6) . 1_655 ?
O4 Ce1 O3 75.32(6) . 2_575 ?
O4 Ce1 O5 151.38(6) . . ?
O4 Ce1 O6 147.97(6) . . ?
O4 Ce1 O7 118.71(7) . 2_666 ?
O4 Ce1 O8 92.19(6) . 1_455 ?
O5 Ce1 K1 38.35(4) . . ?
O5 Ce1 S1 89.86(4) . 1_655 ?
O5 Ce1 S2 27.50(4) . . ?
O5 Ce1 O1 126.50(6) . 2_565 ?
O5 Ce1 O1 113.51(6) . 1_655 ?
O5 Ce1 O2 69.29(6) . 1_655 ?
O5 Ce1 O3 76.18(6) . 2_575 ?
O5 Ce1 O6 55.24(6) . . ?
O5 Ce1 O8 73.95(6) . 1_455 ?
O6 Ce1 K1 72.40(4) . . ?
O6 Ce1 S1 68.92(5) . 1_655 ?
O6 Ce1 S2 27.75(4) . . ?
O6 Ce1 O1 76.25(6) . 1_655 ?
O6 Ce1 O3 122.03(6) . 2_575 ?
O7 Ce1 K1 118.52(5) 2_666 . ?
O7 Ce1 S1 136.77(5) 2_666 1_655 ?
O7 Ce1 S2 73.74(5) 2_666 . ?
O7 Ce1 O1 71.19(7) 2_666 2_565 ?
O7 Ce1 O1 126.31(6) 2_666 1_655 ?
O7 Ce1 O2 138.35(7) 2_666 1_655 ?
O7 Ce1 O3 133.58(6) 2_666 2_575 ?
O7 Ce1 O5 80.17(7) 2_666 . ?
O7 Ce1 O6 70.96(6) 2_666 . ?
O7 Ce1 O8 69.03(6) 2_666 1_455 ?
O8 Ce1 K1 88.74(4) 1_455 . ?
O8 Ce1 S1 147.49(5) 1_455 1_655 ?
O8 Ce1 S2 96.64(5) 1_455 . ?
O8 Ce1 O1 130.17(6) 1_455 2_565 ?
O8 Ce1 O1 162.97(6) 1_455 1_655 ?
O8 Ce1 O3 66.29(6) 1_455 2_575 ?
O8 Ce1 O6 118.98(6) 1_455 . ?
S1 K1 O7 63.18(4) 2_675 2_776 ?
O1 K1 S1 92.04(4) 2_575 2_675 ?
O1 K1 O3 44.93(5) 2_575 2_575 ?
O1 K1 O7 115.35(5) 2_575 2_776 ?
O2 K1 S1 74.16(4) 1_655 2_675 ?
O2 K1 O1 76.06(6) 1_655 2_575 ?
O2 K1 O3 71.76(6) 1_655 2_675 ?
O2 K1 O3 54.37(6) 1_655 2_575 ?
O2 K1 O4 70.48(6) 1_655 2_675 ?
O2 K1 O5 61.59(6) 1_655 . ?
O2 K1 O7 135.67(6) 1_655 2_776 ?
O2 K1 O8 67.06(6) 1_655 . ?
O2 K1 O8 141.92(6) 1_655 2_776 ?
O3 K1 S1 116.22(4) 2_575 2_675 ?
O3 K1 S1 25.24(4) 2_675 2_675 ?
O3 K1 O1 114.86(6) 2_675 2_575 ?
O3 K1 O3 124.63(7) 2_675 2_575 ?
O3 K1 O4 49.83(5) 2_675 2_675 ?
O3 K1 O7 159.41(5) 2_575 2_776 ?
O3 K1 O7 64.60(5) 2_675 2_776 ?
O3 K1 O8 58.79(6) 2_675 . ?
O3 K1 O8 86.49(6) 2_675 2_776 ?
O4 K1 S1 25.55(4) 2_675 2_675 ?
O4 K1 O1 66.53(6) 2_675 2_575 ?
O4 K1 O3 96.47(5) 2_675 2_575 ?
O4 K1 O7 75.71(5) 2_675 2_776 ?
O4 K1 O8 104.43(6) 2_675 . ?
O4 K1 O8 118.24(6) 2_675 2_776 ?
O5 K1 S1 124.53(4) . 2_675 ?
O5 K1 S1 161.99(5) 2_676 2_675 ?
O5 K1 O1 95.78(6) 2_676 2_575 ?
O5 K1 O1 106.88(6) . 2_575 ?
O5 K1 O2 123.49(6) 2_676 1_655 ?
O5 K1 O3 80.31(6) 2_676 2_575 ?
O5 K1 O3 61.96(5) . 2_575 ?
O5 K1 O3 104.94(6) . 2_675 ?
O5 K1 O3 148.97(6) 2_676 2_675 ?
O5 K1 O4 131.45(6) . 2_675 ?
O5 K1 O4 155.50(6) 2_676 2_675 ?
O5 K1 O5 68.37(7) 2_676 . ?
O5 K1 O7 137.01(5) . 2_776 ?
O5 K1 O7 98.82(6) 2_676 2_776 ?
O5 K1 O8 65.07(6) 2_676 2_776 ?
O5 K1 O8 96.31(6) . 2_776 ?
O5 K1 O8 50.39(5) . . ?
O5 K1 O8 99.83(6) 2_676 . ?
O6 K1 S1 86.79(5) 1_565 2_675 ?
O6 K1 O1 63.81(6) 1_565 2_575 ?
O6 K1 O2 134.76(6) 1_565 1_655 ?
O6 K1 O3 103.14(6) 1_565 2_575 ?
O6 K1 O3 106.20(6) 1_565 2_675 ?
O6 K1 O4 74.87(6) 1_565 2_675 ?
O6 K1 O5 148.43(6) 1_565 . ?
O6 K1 O5 82.19(6) 1_565 2_676 ?
O6 K1 O7 56.61(6) 1_565 2_776 ?
O6 K1 O8 80.62(6) 1_565 2_776 ?
O6 K1 O8 151.76(6) 1_565 . ?
O8 K1 S1 99.16(4) 2_776 2_675 ?
O8 K1 S1 83.32(4) . 2_675 ?
O8 K1 O1 142.02(6) 2_776 2_575 ?
O8 K1 O1 142.71(6) . 2_575 ?
O8 K1 O3 144.49(6) 2_776 2_575 ?
O8 K1 O3 104.97(5) . 2_575 ?
O8 K1 O7 95.48(5) . 2_776 ?
O8 K1 O7 43.98(5) 2_776 2_776 ?
O8 K1 O8 74.97(6) . 2_776 ?
Ce1 S1 K1 169.74(2) 1_455 2_675 ?
Ce1 S1 K1 78.994(16) 1_455 2_575 ?
K1 S1 K1 99.81(2) 2_675 2_575 ?
O1 S1 Ce1 60.56(8) . 1_455 ?
O1 S1 K1 54.24(8) . 2_575 ?
O1 S1 K1 110.39(9) . 2_675 ?
O2 S1 Ce1 45.47(8) . 1_455 ?
O2 S1 K1 101.94(8) . 2_575 ?
O2 S1 K1 143.76(9) . 2_675 ?
O2 S1 O1 105.83(12) . . ?
O2 S1 O4 110.60(12) . . ?
O3 S1 Ce1 129.92(8) . 1_455 ?
O3 S1 K1 62.05(8) . 2_575 ?
O3 S1 K1 56.08(8) . 2_675 ?
O3 S1 O1 110.67(12) . . ?
O3 S1 O2 111.32(12) . . ?
O3 S1 O4 109.36(11) . . ?
O4 S1 Ce1 120.20(8) . 1_455 ?
O4 S1 K1 56.23(8) . 2_675 ?
O4 S1 K1 146.89(8) . 2_575 ?
O4 S1 O1 108.99(12) . . ?
Ce1 S2 K1 160.89(2) . 2_776 ?
Ce1 S2 K1 81.319(18) . . ?
Ce1 S2 K1 78.447(17) . 2_676 ?
K1 S2 K1 79.99(2) . 2_776 ?
K1 S2 K1 79.74(2) . 2_676 ?
K1 S2 K1 94.27(2) 2_676 2_776 ?
O5 S2 Ce1 50.73(8) . . ?
O5 S2 K1 53.26(8) . . ?
O5 S2 K1 113.26(8) . 2_776 ?
O5 S2 K1 39.81(8) . 2_676 ?
O6 S2 Ce1 55.17(8) . . ?
O6 S2 K1 139.02(8) . 2_776 ?
O6 S2 K1 116.54(8) . . ?
O6 S2 K1 124.44(9) . 2_676 ?
O6 S2 O5 105.90(11) . . ?
O7 S2 Ce1 126.44(9) . . ?
O7 S2 K1 69.72(8) . 2_676 ?
O7 S2 K1 130.71(9) . . ?
O7 S2 K1 65.27(9) . 2_776 ?
O7 S2 O5 109.47(11) . . ?
O7 S2 O6 112.60(12) . . ?
O7 S2 O8 109.79(12) . . ?
O8 S2 Ce1 123.61(8) . . ?
O8 S2 K1 122.11(8) . 2_676 ?
O8 S2 K1 56.72(8) . . ?
O8 S2 K1 46.30(8) . 2_776 ?
O8 S2 O5 109.66(11) . . ?
O8 S2 O6 109.33(12) . . ?
Ce1 O1 Ce1 121.04(7) 2_565 1_455 ?
Ce1 O1 K1 102.21(7) 2_565 2_575 ?
Ce1 O1 K1 96.99(6) 1_455 2_575 ?
S1 O1 Ce1 92.95(9) . 1_455 ?
S1 O1 Ce1 134.46(12) . 2_565 ?
S1 O1 K1 102.54(10) . 2_575 ?
Ce1 O2 K1 107.46(7) 1_455 1_455 ?
S1 O2 Ce1 110.11(11) . 1_455 ?
S1 O2 K1 142.07(12) . 1_455 ?
Ce1 O3 K1 113.80(7) 2_575 2_675 ?
Ce1 O3 K1 92.86(6) 2_575 2_575 ?
K1 O3 K1 124.63(7) 2_675 2_575 ?
S1 O3 Ce1 133.78(11) . 2_575 ?
S1 O3 K1 98.69(9) . 2_675 ?
S1 O3 K1 94.68(9) . 2_575 ?
Ce1 O4 K1 115.32(7) . 2_675 ?
S1 O4 Ce1 138.07(12) . . ?
S1 O4 K1 98.23(9) . 2_675 ?
Ce1 O5 K1 108.12(7) . . ?
Ce1 O5 K1 113.01(7) . 2_676 ?
K1 O5 K1 111.63(7) 2_676 . ?
S2 O5 Ce1 101.77(9) . . ?
S2 O5 K1 101.57(9) . . ?
S2 O5 K1 119.51(10) . 2_676 ?
Ce1 O6 K1 111.74(7) . 1_545 ?
S2 O6 Ce1 97.08(9) . . ?
S2 O6 K1 131.32(11) . 1_545 ?
Ce1 O7 K1 110.81(7) 2_666 2_776 ?
S2 O7 Ce1 156.30(13) . 2_666 ?
S2 O7 K1 91.72(9) . 2_776 ?
Ce1 O8 K1 114.96(7) 1_655 . ?
Ce1 O8 K1 104.86(6) 1_655 2_776 ?
K1 O8 K1 105.03(6) . 2_776 ?
S2 O8 Ce1 120.98(11) . 1_655 ?
S2 O8 K1 112.21(10) . 2_776 ?
S2 O8 K1 97.96(9) . . ?

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
Ce1 S1 O1 Ce1 -140.71(18) 1_455 . . 2_565 ?
Ce1 S1 O1 K1 97.84(8) 1_455 . . 2_575 ?
Ce1 S1 O2 K1 171.7(2) 1_455 . . 1_455 ?
Ce1 S1 O3 Ce1 55.03(19) 1_455 . . 2_575 ?
Ce1 S1 O3 K1 -169.57(4) 1_455 . . 2_675 ?
Ce1 S1 O3 K1 -43.47(11) 1_455 . . 2_575 ?
Ce1 S1 O4 Ce1 -47.49(19) 1_455 . . . ?
Ce1 S1 O4 K1 168.66(3) 1_455 . . 2_675 ?
Ce1 S2 O5 K1 125.22(13) . . . 2_676 ?
Ce1 S2 O5 K1 -111.53(10) . . . . ?
Ce1 S2 O6 K1 -127.31(17) . . . 1_545 ?
Ce1 S2 O7 Ce1 35.3(4) . . . 2_666 ?
Ce1 S2 O7 K1 -162.37(4) . . . 2_776 ?
Ce1 S2 O8 Ce1 -76.28(12) . . . 1_655 ?
Ce1 S2 O8 K1 49.22(10) . . . . ?
Ce1 S2 O8 K1 159.09(4) . . . 2_776 ?
K1 S1 O1 Ce1 121.45(18) 2_575 . . 2_565 ?
K1 S1 O1 Ce1 33.96(17) 2_675 . . 2_565 ?
K1 S1 O1 Ce1 174.67(3) 2_675 . . 1_455 ?
K1 S1 O1 Ce1 -97.84(8) 2_575 . . 1_455 ?
K1 S1 O1 K1 -87.49(7) 2_675 . . 2_575 ?
K1 S1 O2 Ce1 -173.13(5) 2_675 . . 1_455 ?
K1 S1 O2 Ce1 61.20(9) 2_575 . . 1_455 ?
K1 S1 O2 K1 -1.4(3) 2_675 . . 1_455 ?
K1 S1 O2 K1 -127.08(16) 2_575 . . 1_455 ?
K1 S1 O3 Ce1 98.50(15) 2_575 . . 2_575 ?
K1 S1 O3 Ce1 -135.40(18) 2_675 . . 2_575 ?
K1 S1 O3 K1 -126.11(9) 2_575 . . 2_675 ?
K1 S1 O3 K1 126.11(9) 2_675 . . 2_575 ?
K1 S1 O4 Ce1 143.9(2) 2_675 . . . ?
K1 S1 O4 Ce1 -166.70(6) 2_575 . . . ?
K1 S1 O4 K1 49.44(17) 2_575 . . 2_675 ?
K1 S2 O5 Ce1 -125.22(13) 2_676 . . . ?
K1 S2 O5 Ce1 167.69(4) 2_776 . . . ?
K1 S2 O5 Ce1 111.53(10) . . . . ?
K1 S2 O5 K1 123.25(13) 2_676 . . . ?
K1 S2 O5 K1 -123.25(13) . . . 2_676 ?
K1 S2 O5 K1 56.15(8) 2_776 . . . ?
K1 S2 O5 K1 -67.09(11) 2_776 . . 2_676 ?
K1 S2 O6 Ce1 -56.42(9) . . . . ?
K1 S2 O6 Ce1 39.38(11) 2_676 . . . ?
K1 S2 O6 Ce1 -162.62(6) 2_776 . . . ?
K1 S2 O6 K1 -87.93(14) 2_676 . . 1_545 ?
K1 S2 O6 K1 70.07(19) 2_776 . . 1_545 ?
K1 S2 O6 K1 176.27(9) . . . 1_545 ?
K1 S2 O7 Ce1 148.1(2) . . . 2_666 ?
K1 S2 O7 Ce1 -162.3(3) 2_776 . . 2_666 ?
K1 S2 O7 Ce1 92.8(3) 2_676 . . 2_666 ?
K1 S2 O7 K1 -49.56(10) . . . 2_776 ?
K1 S2 O7 K1 -104.92(6) 2_676 . . 2_776 ?
K1 S2 O8 Ce1 -173.94(5) 2_676 . . 1_655 ?
K1 S2 O8 Ce1 124.63(15) 2_776 . . 1_655 ?
K1 S2 O8 Ce1 -125.51(14) . . . 1_655 ?
K1 S2 O8 K1 -48.43(10) 2_676 . . . ?
K1 S2 O8 K1 -109.87(10) 2_776 . . . ?
K1 S2 O8 K1 109.87(10) . . . 2_776 ?
K1 S2 O8 K1 61.44(11) 2_676 . . 2_776 ?
O1 S1 O2 Ce1 5.32(13) . . . 1_455 ?
O1 S1 O2 K1 177.04(17) . . . 1_455 ?
O1 S1 O3 Ce1 123.36(15) . . . 2_575 ?
O1 S1 O3 K1 24.86(12) . . . 2_575 ?
O1 S1 O3 K1 -101.25(11) . . . 2_675 ?
O1 S1 O4 Ce1 -113.84(17) . . . . ?
O1 S1 O4 K1 102.31(11) . . . 2_675 ?
O2 S1 O1 Ce1 -4.35(11) . . . 1_455 ?
O2 S1 O1 Ce1 -145.06(15) . . . 2_565 ?
O2 S1 O1 K1 93.49(11) . . . 2_575 ?
O2 S1 O3 Ce1 5.95(19) . . . 2_575 ?
O2 S1 O3 K1 -92.54(11) . . . 2_575 ?
O2 S1 O3 K1 141.35(10) . . . 2_675 ?
O2 S1 O4 Ce1 2.1(2) . . . . ?
O2 S1 O4 K1 -141.74(10) . . . 2_675 ?
O3 S1 O1 Ce1 94.22(17) . . . 2_565 ?
O3 S1 O1 Ce1 -125.08(10) . . . 1_455 ?
O3 S1 O1 K1 -27.24(13) . . . 2_575 ?
O3 S1 O2 Ce1 125.62(11) . . . 1_455 ?
O3 S1 O2 K1 -62.7(2) . . . 1_455 ?
O3 S1 O4 Ce1 125.05(17) . . . . ?
O3 S1 O4 K1 -18.81(12) . . . 2_675 ?
O4 S1 O1 Ce1 114.62(10) . . . 1_455 ?
O4 S1 O1 Ce1 -26.09(19) . . . 2_565 ?
O4 S1 O1 K1 -147.54(9) . . . 2_575 ?
O4 S1 O2 Ce1 -112.58(11) . . . 1_455 ?
O4 S1 O2 K1 59.1(2) . . . 1_455 ?
O4 S1 O3 Ce1 -116.56(15) . . . 2_575 ?
O4 S1 O3 K1 18.84(12) . . . 2_675 ?
O4 S1 O3 K1 144.95(9) . . . 2_575 ?
O5 S2 O6 Ce1 0.01(12) . . . . ?
O5 S2 O6 K1 -127.30(14) . . . 1_545 ?
O5 S2 O7 Ce1 90.3(3) . . . 2_666 ?
O5 S2 O7 K1 -107.36(9) . . . 2_776 ?
O5 S2 O8 Ce1 -131.57(12) . . . 1_655 ?
O5 S2 O8 K1 -6.06(12) . . . . ?
O5 S2 O8 K1 103.81(11) . . . 2_776 ?
O6 S2 O5 Ce1 -0.01(12) . . . . ?
O6 S2 O5 K1 125.21(12) . . . 2_676 ?
O6 S2 O5 K1 -111.54(10) . . . . ?
O6 S2 O7 Ce1 -27.2(3) . . . 2_666 ?
O6 S2 O7 K1 135.12(10) . . . 2_776 ?
O6 S2 O8 Ce1 -15.86(16) . . . 1_655 ?
O6 S2 O8 K1 -140.49(10) . . . 2_776 ?
O6 S2 O8 K1 109.65(10) . . . . ?
O7 S2 O5 Ce1 -121.65(11) . . . . ?
O7 S2 O5 K1 126.82(10) . . . . ?
O7 S2 O5 K1 3.58(15) . . . 2_676 ?
O7 S2 O6 Ce1 119.61(10) . . . . ?
O7 S2 O6 K1 -7.70(19) . . . 1_545 ?
O7 S2 O8 Ce1 108.13(13) . . . 1_655 ?
O7 S2 O8 K1 -16.50(14) . . . 2_776 ?
O7 S2 O8 K1 -126.37(10) . . . . ?
O8 S2 O5 Ce1 117.85(10) . . . . ?
O8 S2 O5 K1 -116.93(12) . . . 2_676 ?
O8 S2 O5 K1 6.32(12) . . . . ?
O8 S2 O6 Ce1 -118.07(10) . . . . ?
O8 S2 O6 K1 114.62(15) . . . 1_545 ?
O8 S2 O7 Ce1 -149.2(3) . . . 2_666 ?
O8 S2 O7 K1 13.06(11) . . . 2_776 ?


####################################################################### 
# 
# 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 2417966'
loop_
_audit_author_name
_audit_author_address
'Ying Wang'
;College of Chemistry and Materials Science, Hebei University
China
;
_audit_update_record             
;
2025-01-18 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Ce K O8 S2'
_chemical_formula_moiety         'Ce K O8 S2'
_diffrn_source_power             0.07
_chemical_formula_weight         371.34
_chemical_melting_point          ?
_olex2_refinement_description    
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                   8.5579(9)
_cell_length_b                   7.2112(7)
_cell_length_c                   10.7675(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.569(4)
_cell_angle_gamma                90
_cell_volume                     663.82(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    273.15
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.44
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.716
_exptl_crystal_F_000             692
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    8.119
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5960
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2023 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.7994.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      273.15
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            32521
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_theta_min         2.382
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1523
_reflns_number_gt                1442
_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 BIS V6.2.16/2021-10-22 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0107P)²+1.0929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         1523
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0129
_refine_ls_wR_factor_ref         0.0302
_refine_ls_wR_factor_gt          0.0297
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_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_
_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 0.55906(2) 0.17079(2) 0.34957(2) 0.00822(5) Uani 1 1 d . . . . .
K1 K 1.06250(6) 0.14702(8) -0.15580(5) 0.01786(11) Uani 1 1 d . . . . .
S1 S 0.77982(6) 0.34318(7) 0.09271(5) 0.00927(10) Uani 1 1 d . . . . .
S2 S 0.31127(6) 0.33272(7) 0.60930(5) 0.00887(11) Uani 1 1 d . . . . .
O1 O 0.80762(19) 0.2509(2) -0.02668(14) 0.0139(3) Uani 1 1 d . . . . .
O2 O 0.62533(18) 0.4387(2) 0.06637(15) 0.0140(3) Uani 1 1 d . . . . .
O3 O 0.8984(2) 0.4736(2) 0.13070(16) 0.0191(4) Uani 1 1 d . . . . .
O4 O 0.7577(2) 0.2020(2) 0.18988(15) 0.0167(3) Uani 1 1 d . . . . .
O5 O 0.3674(2) 0.3172(2) 0.48351(15) 0.0156(3) Uani 1 1 d . . . . .
O6 O 0.14515(19) 0.3607(2) 0.60795(16) 0.0158(3) Uani 1 1 d . . . . .
O7 O 0.40008(18) 0.4861(2) 0.67494(14) 0.0130(3) Uani 1 1 d . . . . .
O8 O 0.35692(19) 0.1661(2) 0.68715(15) 0.0131(3) 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 K1 4.4459(7) 4_466 ?
Ce1 S1 3.1608(6) 4_566 ?
Ce1 S2 3.2709(6) 4_565 ?
Ce1 O1 2.5229(16) 4_566 ?
Ce1 O2 2.4976(16) 2_645 ?
Ce1 O2 2.5052(16) 4_566 ?
Ce1 O4 2.4816(16) . ?
Ce1 O5 2.4689(16) . ?
Ce1 O7 2.5372(16) 4_565 ?
Ce1 O7 2.5143(16) 3_666 ?
Ce1 O8 2.5692(15) 3_656 ?
Ce1 O8 2.6764(16) 4_565 ?
K1 S1 3.5500(8) 4_565 ?
K1 S2 3.4867(8) 4_665 ?
K1 O1 2.7430(16) . ?
K1 O3 2.7681(19) 3_765 ?
K1 O3 2.7792(18) 4_565 ?
K1 O4 2.9815(18) 3_755 ?
K1 O4 3.2189(19) 4_565 ?
K1 O5 2.9625(18) 4_665 ?
K1 O6 3.0834(18) 1_654 ?
K1 O6 2.7871(17) 2_645 ?
K1 O6 2.8963(18) 4_665 ?
K1 O8 3.0998(17) 1_654 ?
S1 O1 1.4763(16) . ?
S1 O2 1.5065(16) . ?
S1 O3 1.4297(17) . ?
S1 O4 1.4778(17) . ?
S2 O5 1.4616(16) . ?
S2 O6 1.4353(17) . ?
S2 O7 1.5009(16) . ?
S2 O8 1.5065(16) . ?

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
S1 Ce1 K1 123.756(13) 4_566 4_466 ?
S1 Ce1 S2 175.677(13) 4_566 4_565 ?
S2 Ce1 K1 53.601(12) 4_565 4_466 ?
O1 Ce1 K1 136.34(4) 4_566 4_466 ?
O1 Ce1 S1 27.27(4) 4_566 4_566 ?
O1 Ce1 S2 157.05(4) 4_566 4_565 ?
O1 Ce1 O7 154.51(5) 4_566 4_565 ?
O1 Ce1 O8 93.31(5) 4_566 3_656 ?
O1 Ce1 O8 138.74(5) 4_566 4_565 ?
O2 Ce1 K1 65.40(4) 2_645 4_466 ?
O2 Ce1 K1 106.36(4) 4_566 4_466 ?
O2 Ce1 S1 92.43(4) 2_645 4_566 ?
O2 Ce1 S1 27.89(4) 4_566 4_566 ?
O2 Ce1 S2 83.32(4) 2_645 4_565 ?
O2 Ce1 S2 147.81(4) 4_566 4_565 ?
O2 Ce1 O1 55.12(5) 4_566 4_566 ?
O2 Ce1 O1 119.34(5) 2_645 4_566 ?
O2 Ce1 O2 64.62(6) 2_645 4_566 ?
O2 Ce1 O7 112.41(5) 4_566 3_666 ?
O2 Ce1 O7 69.10(5) 2_645 4_565 ?
O2 Ce1 O7 142.23(5) 2_645 3_666 ?
O2 Ce1 O7 129.90(5) 4_566 4_565 ?
O2 Ce1 O8 66.92(5) 2_645 3_656 ?
O2 Ce1 O8 78.00(5) 4_566 3_656 ?
O2 Ce1 O8 149.33(5) 4_566 4_565 ?
O2 Ce1 O8 97.52(5) 2_645 4_565 ?
O4 Ce1 K1 130.40(4) . 4_466 ?
O4 Ce1 S1 100.04(4) . 4_566 ?
O4 Ce1 S2 83.83(4) . 4_565 ?
O4 Ce1 O1 76.00(5) . 4_566 ?
O4 Ce1 O2 122.74(5) . 4_566 ?
O4 Ce1 O2 140.85(6) . 2_645 ?
O4 Ce1 O7 74.64(5) . 3_666 ?
O4 Ce1 O7 83.58(6) . 4_565 ?
O4 Ce1 O8 76.95(5) . 3_656 ?
O4 Ce1 O8 87.14(5) . 4_565 ?
O5 Ce1 K1 38.90(4) . 4_466 ?
O5 Ce1 S1 85.28(4) . 4_566 ?
O5 Ce1 S2 92.37(4) . 4_565 ?
O5 Ce1 O1 99.33(6) . 4_566 ?
O5 Ce1 O2 68.15(5) . 2_645 ?
O5 Ce1 O2 73.68(5) . 4_566 ?
O5 Ce1 O4 149.25(5) . . ?
O5 Ce1 O7 74.91(5) . 3_666 ?
O5 Ce1 O7 105.99(5) . 4_565 ?
O5 Ce1 O8 76.53(5) . 4_565 ?
O5 Ce1 O8 133.79(5) . 3_656 ?
O7 Ce1 K1 81.09(4) 3_666 4_466 ?
O7 Ce1 K1 69.00(4) 4_565 4_466 ?
O7 Ce1 S1 151.69(4) 4_565 4_566 ?
O7 Ce1 S1 92.15(4) 3_666 4_566 ?
O7 Ce1 S2 90.74(4) 3_666 4_565 ?
O7 Ce1 S2 26.27(4) 4_565 4_565 ?
O7 Ce1 O1 73.57(5) 3_666 4_566 ?
O7 Ce1 O7 115.69(4) 3_666 4_565 ?
O7 Ce1 O8 150.83(5) 3_666 3_656 ?
O7 Ce1 O8 65.66(5) 3_666 4_565 ?
O7 Ce1 O8 66.97(5) 4_565 3_656 ?
O7 Ce1 O8 53.29(5) 4_565 4_565 ?
O8 Ce1 K1 43.30(3) 4_565 4_466 ?
O8 Ce1 K1 123.46(4) 3_656 4_466 ?
O8 Ce1 S1 154.17(3) 4_565 4_566 ?
O8 Ce1 S1 86.35(4) 3_656 4_566 ?
O8 Ce1 S2 27.06(3) 4_565 4_565 ?
O8 Ce1 S2 92.69(4) 3_656 4_565 ?
O8 Ce1 O8 119.48(4) 3_656 4_565 ?
S2 K1 S1 173.64(2) 4_665 4_565 ?
O1 K1 S1 81.43(4) . 4_565 ?
O1 K1 S2 92.51(4) . 4_665 ?
O1 K1 O3 77.06(5) . 3_765 ?
O1 K1 O3 96.94(5) . 4_565 ?
O1 K1 O4 136.01(5) . 3_755 ?
O1 K1 O4 61.63(5) . 4_565 ?
O1 K1 O5 114.96(5) . 4_665 ?
O1 K1 O6 119.91(5) . 1_654 ?
O1 K1 O6 65.20(5) . 2_645 ?
O1 K1 O6 70.92(5) . 4_665 ?
O1 K1 O8 161.56(5) . 1_654 ?
O3 K1 S1 97.48(4) 3_765 4_565 ?
O3 K1 S1 22.10(4) 4_565 4_565 ?
O3 K1 S2 163.27(4) 4_565 4_665 ?
O3 K1 S2 79.16(4) 3_765 4_665 ?
O3 K1 O3 116.39(5) 3_765 4_565 ?
O3 K1 O4 78.92(5) 3_765 4_565 ?
O3 K1 O4 46.45(5) 4_565 4_565 ?
O3 K1 O4 83.02(5) 4_565 3_755 ?
O3 K1 O4 141.78(5) 3_765 3_755 ?
O3 K1 O5 76.38(5) 3_765 4_665 ?
O3 K1 O5 147.90(5) 4_565 4_665 ?
O3 K1 O6 142.13(5) 3_765 2_645 ?
O3 K1 O6 153.79(5) 4_565 4_665 ?
O3 K1 O6 66.43(5) 4_565 1_654 ?
O3 K1 O6 84.27(5) 3_765 4_665 ?
O3 K1 O6 63.60(5) 3_765 1_654 ?
O3 K1 O6 67.57(5) 4_565 2_645 ?
O3 K1 O8 87.46(5) 4_565 1_654 ?
O3 K1 O8 84.93(5) 3_765 1_654 ?
O4 K1 S1 105.12(4) 3_755 4_565 ?
O4 K1 S1 24.60(3) 4_565 4_565 ?
O4 K1 S2 149.25(3) 4_565 4_665 ?
O4 K1 S2 80.59(4) 3_755 4_665 ?
O4 K1 O4 129.25(4) 3_755 4_565 ?
O4 K1 O6 100.47(5) 3_755 1_654 ?
O4 K1 O8 62.21(4) 3_755 1_654 ?
O5 K1 S1 159.92(4) 4_665 4_565 ?
O5 K1 S2 24.51(3) 4_665 4_665 ?
O5 K1 O4 155.09(5) 4_665 4_565 ?
O5 K1 O4 71.83(5) 4_665 3_755 ?
O5 K1 O6 98.32(5) 4_665 1_654 ?
O5 K1 O8 63.46(4) 4_665 1_654 ?
O6 K1 S1 151.22(4) 4_665 4_565 ?
O6 K1 S1 74.78(4) 2_645 4_565 ?
O6 K1 S1 62.25(3) 1_654 4_565 ?
O6 K1 S2 104.52(4) 2_645 4_665 ?
O6 K1 S2 120.01(4) 1_654 4_665 ?
O6 K1 S2 23.76(3) 4_665 4_665 ?
O6 K1 O4 67.40(4) 1_654 4_565 ?
O6 K1 O4 74.59(5) 2_645 3_755 ?
O6 K1 O4 89.98(5) 4_665 3_755 ?
O6 K1 O4 132.01(5) 4_665 4_565 ?
O6 K1 O4 80.63(5) 2_645 4_565 ?
O6 K1 O5 121.70(5) 2_645 4_665 ?
O6 K1 O5 48.26(4) 4_665 4_665 ?
O6 K1 O6 133.99(3) 2_645 1_654 ?
O6 K1 O6 139.78(5) 4_665 1_654 ?
O6 K1 O6 86.23(5) 2_645 4_665 ?
O6 K1 O8 46.02(4) 1_654 1_654 ?
O6 K1 O8 132.40(5) 2_645 1_654 ?
O6 K1 O8 111.53(5) 4_665 1_654 ?
O8 K1 S1 97.23(3) 1_654 4_565 ?
O8 K1 S2 87.90(3) 1_654 4_665 ?
O8 K1 O4 111.29(4) 1_654 4_565 ?
Ce1 S1 K1 173.736(19) 4_565 4_566 ?
O1 S1 Ce1 51.54(6) . 4_565 ?
O1 S1 K1 122.84(7) . 4_566 ?
O1 S1 O2 102.50(9) . . ?
O1 S1 O4 109.69(10) . . ?
O2 S1 Ce1 51.08(6) . 4_565 ?
O2 S1 K1 134.17(7) . 4_566 ?
O3 S1 Ce1 130.40(8) . 4_565 ?
O3 S1 K1 47.00(7) . 4_566 ?
O3 S1 O1 113.93(10) . . ?
O3 S1 O2 111.02(10) . . ?
O3 S1 O4 111.24(10) . . ?
O4 S1 Ce1 118.27(7) . 4_565 ?
O4 S1 K1 65.06(7) . 4_566 ?
O4 S1 O2 108.00(10) . . ?
Ce1 S2 K1 176.633(19) 4_566 4_466 ?
Ce1 S2 K1 79.974(15) 4_566 1_456 ?
K1 S2 K1 103.30(2) 4_466 1_456 ?
O5 S2 Ce1 120.25(7) . 4_566 ?
O5 S2 K1 57.23(7) . 4_466 ?
O5 S2 K1 147.56(7) . 1_456 ?
O5 S2 O7 108.20(10) . . ?
O5 S2 O8 111.51(9) . . ?
O6 S2 Ce1 128.01(7) . 4_566 ?
O6 S2 K1 54.39(7) . 4_466 ?
O6 S2 K1 56.49(7) . 1_456 ?
O6 S2 O5 111.61(10) . . ?
O6 S2 O7 112.42(10) . . ?
O6 S2 O8 110.48(10) . . ?
O7 S2 Ce1 48.44(6) . 4_566 ?
O7 S2 K1 129.23(7) . 4_466 ?
O7 S2 K1 104.12(6) . 1_456 ?
O7 S2 O8 102.27(9) . . ?
O8 S2 Ce1 53.91(6) . 4_566 ?
O8 S2 K1 57.60(6) . 1_456 ?
O8 S2 K1 128.51(7) . 4_466 ?
Ce1 O1 K1 117.66(6) 4_565 . ?
S1 O1 Ce1 101.19(8) . 4_565 ?
S1 O1 K1 136.66(9) . . ?
Ce1 O2 Ce1 115.38(6) 2_655 4_565 ?
S1 O2 Ce1 143.29(9) . 2_655 ?
S1 O2 Ce1 101.03(8) . 4_565 ?
K1 O3 K1 100.03(5) 3_765 4_566 ?
S1 O3 K1 110.90(10) . 4_566 ?
S1 O3 K1 139.40(11) . 3_765 ?
Ce1 O4 K1 103.74(6) . 4_566 ?
Ce1 O4 K1 112.45(6) . 3_755 ?
K1 O4 K1 86.46(4) 3_755 4_566 ?
S1 O4 Ce1 131.80(10) . . ?
S1 O4 K1 90.34(8) . 4_566 ?
S1 O4 K1 114.27(8) . 3_755 ?
Ce1 O5 K1 109.55(6) . 4_466 ?
S2 O5 Ce1 145.97(10) . . ?
S2 O5 K1 98.26(8) . 4_466 ?
K1 O6 K1 138.10(6) 4_466 1_456 ?
K1 O6 K1 93.77(5) 2_655 4_466 ?
K1 O6 K1 92.63(5) 2_655 1_456 ?
S2 O6 K1 100.67(8) . 1_456 ?
S2 O6 K1 137.88(10) . 2_655 ?
S2 O6 K1 101.85(8) . 4_466 ?
Ce1 O7 Ce1 116.37(6) 3_666 4_566 ?
S2 O7 Ce1 105.29(8) . 4_566 ?
S2 O7 Ce1 138.22(9) . 3_666 ?
Ce1 O8 Ce1 109.81(6) 3_656 4_566 ?
Ce1 O8 K1 100.40(5) 4_566 1_456 ?
Ce1 O8 K1 106.37(5) 3_656 1_456 ?
S2 O8 Ce1 137.38(9) . 3_656 ?
S2 O8 Ce1 99.04(8) . 4_566 ?
S2 O8 K1 98.17(8) . 1_456 ?

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
Ce1 S1 O1 K1 154.06(17) 4_565 . . . ?
Ce1 S1 O2 Ce1 -172.7(2) 4_565 . . 2_655 ?
Ce1 S1 O3 K1 50.61(18) 4_565 . . 3_765 ?
Ce1 S1 O3 K1 -172.36(3) 4_565 . . 4_566 ?
Ce1 S1 O4 Ce1 -77.04(13) 4_565 . . . ?
Ce1 S1 O4 K1 174.06(2) 4_565 . . 4_566 ?
Ce1 S1 O4 K1 87.80(8) 4_565 . . 3_755 ?
Ce1 S2 O5 Ce1 37.6(2) 4_566 . . . ?
Ce1 S2 O5 K1 -177.38(2) 4_566 . . 4_466 ?
Ce1 S2 O6 K1 177.04(3) 4_566 . . 4_466 ?
Ce1 S2 O6 K1 -38.52(10) 4_566 . . 1_456 ?
Ce1 S2 O6 K1 67.63(16) 4_566 . . 2_655 ?
Ce1 S2 O7 Ce1 175.58(18) 4_566 . . 3_666 ?
Ce1 S2 O8 Ce1 -132.82(16) 4_566 . . 3_656 ?
Ce1 S2 O8 K1 101.97(6) 4_566 . . 1_456 ?
K1 S1 O1 Ce1 -176.59(2) 4_566 . . 4_565 ?
K1 S1 O1 K1 -22.54(17) 4_566 . . . ?
K1 S1 O2 Ce1 2.7(2) 4_566 . . 2_655 ?
K1 S1 O2 Ce1 175.42(3) 4_566 . . 4_565 ?
K1 S1 O3 K1 -137.03(19) 4_566 . . 3_765 ?
K1 S1 O4 Ce1 108.90(13) 4_566 . . . ?
K1 S1 O4 K1 -86.27(7) 4_566 . . 3_755 ?
K1 S2 O5 Ce1 -145.0(2) 4_466 . . . ?
K1 S2 O5 Ce1 -85.2(2) 1_456 . . . ?
K1 S2 O5 K1 59.81(14) 1_456 . . 4_466 ?
K1 S2 O6 K1 -144.44(9) 1_456 . . 4_466 ?
K1 S2 O6 K1 -109.42(15) 4_466 . . 2_655 ?
K1 S2 O6 K1 106.15(15) 1_456 . . 2_655 ?
K1 S2 O6 K1 144.44(9) 4_466 . . 1_456 ?
K1 S2 O7 Ce1 -122.00(12) 1_456 . . 3_666 ?
K1 S2 O7 Ce1 62.43(7) 1_456 . . 4_566 ?
K1 S2 O7 Ce1 -176.82(2) 4_466 . . 4_566 ?
K1 S2 O7 Ce1 -1.24(18) 4_466 . . 3_666 ?
K1 S2 O8 Ce1 -101.97(6) 1_456 . . 4_566 ?
K1 S2 O8 Ce1 125.21(15) 1_456 . . 3_656 ?
K1 S2 O8 Ce1 177.05(3) 4_466 . . 4_566 ?
K1 S2 O8 Ce1 44.23(17) 4_466 . . 3_656 ?
K1 S2 O8 K1 -80.98(7) 4_466 . . 1_456 ?
O1 S1 O2 Ce1 -169.10(15) . . . 2_655 ?
O1 S1 O2 Ce1 3.59(10) . . . 4_565 ?
O1 S1 O3 K1 -113.42(10) . . . 4_566 ?
O1 S1 O3 K1 109.55(15) . . . 3_765 ?
O1 S1 O4 Ce1 -133.14(12) . . . . ?
O1 S1 O4 K1 31.69(12) . . . 3_755 ?
O1 S1 O4 K1 117.96(8) . . . 4_566 ?
O2 S1 O1 Ce1 -3.56(10) . . . 4_565 ?
O2 S1 O1 K1 150.49(13) . . . . ?
O2 S1 O3 K1 131.48(9) . . . 4_566 ?
O2 S1 O3 K1 -5.55(18) . . . 3_765 ?
O2 S1 O4 Ce1 -22.16(16) . . . . ?
O2 S1 O4 K1 -131.06(7) . . . 4_566 ?
O2 S1 O4 K1 142.67(9) . . . 3_755 ?
O3 S1 O1 Ce1 -123.58(10) . . . 4_565 ?
O3 S1 O1 K1 30.48(18) . . . . ?
O3 S1 O2 Ce1 -47.08(19) . . . 2_655 ?
O3 S1 O2 Ce1 125.61(9) . . . 4_565 ?
O3 S1 O4 Ce1 99.90(14) . . . . ?
O3 S1 O4 K1 -95.27(11) . . . 3_755 ?
O3 S1 O4 K1 -9.00(10) . . . 4_566 ?
O4 S1 O1 Ce1 110.99(9) . . . 4_565 ?
O4 S1 O1 K1 -94.95(15) . . . . ?
O4 S1 O2 Ce1 75.12(18) . . . 2_655 ?
O4 S1 O2 Ce1 -112.19(9) . . . 4_565 ?
O4 S1 O3 K1 11.18(12) . . . 4_566 ?
O4 S1 O3 K1 -125.85(14) . . . 3_765 ?
O5 S2 O6 K1 -108.12(14) . . . 2_655 ?
O5 S2 O6 K1 145.73(8) . . . 1_456 ?
O5 S2 O6 K1 1.30(11) . . . 4_466 ?
O5 S2 O7 Ce1 -114.66(9) . . . 4_566 ?
O5 S2 O7 Ce1 60.91(15) . . . 3_666 ?
O5 S2 O8 Ce1 -20.31(17) . . . 3_656 ?
O5 S2 O8 Ce1 112.51(9) . . . 4_566 ?
O5 S2 O8 K1 -145.52(8) . . . 1_456 ?
O6 S2 O5 Ce1 -146.25(17) . . . . ?
O6 S2 O5 K1 -1.25(11) . . . 4_466 ?
O6 S2 O7 Ce1 121.63(9) . . . 4_566 ?
O6 S2 O7 Ce1 -62.79(16) . . . 3_666 ?
O6 S2 O8 Ce1 104.41(14) . . . 3_656 ?
O6 S2 O8 Ce1 -122.77(9) . . . 4_566 ?
O6 S2 O8 K1 -20.79(10) . . . 1_456 ?
O7 S2 O5 Ce1 89.55(19) . . . . ?
O7 S2 O5 K1 -125.45(8) . . . 4_466 ?
O7 S2 O6 K1 -92.48(9) . . . 1_456 ?
O7 S2 O6 K1 123.09(8) . . . 4_466 ?
O7 S2 O6 K1 13.67(17) . . . 2_655 ?
O7 S2 O8 Ce1 -135.72(13) . . . 3_656 ?
O7 S2 O8 Ce1 -2.90(9) . . . 4_566 ?
O7 S2 O8 K1 99.07(8) . . . 1_456 ?
O8 S2 O5 Ce1 -22.2(2) . . . . ?
O8 S2 O5 K1 122.84(8) . . . 4_466 ?
O8 S2 O6 K1 -123.37(8) . . . 4_466 ?
O8 S2 O6 K1 127.21(13) . . . 2_655 ?
O8 S2 O6 K1 21.07(10) . . . 1_456 ?
O8 S2 O7 Ce1 3.14(10) . . . 4_566 ?
O8 S2 O7 Ce1 178.71(12) . . . 3_666 ?


