# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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. 
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data_p20201001c_sq
_database_code_depnum_ccdc_archive 'CCDC 2057289'
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H13 Ce O11 S'
_chemical_formula_sum            'C12 H13 Ce O11 S'
_chemical_formula_weight         505.40
_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'
Ce Ce -0.2486 2.6331 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   9.7395(3)
_cell_length_b                   22.0398(6)
_cell_length_c                   6.9923(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1500.94(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2549
_cell_measurement_temperature    135.85(10)
_cell_measurement_theta_max      28.4850
_cell_measurement_theta_min      3.6990
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.455
_exptl_absorpt_coefficient_mu    3.234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    2.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4967
_diffrn_reflns_point_group_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.736
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.102
_diffrn_reflns_theta_min         3.056
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      135.85(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  48.00   1.00   10.00    --   18.63  77.00 -90.00   49
  2  ω     -6.00  21.00   1.00   10.00    --  -19.56  77.00  60.00   27
  3  ω    -49.00  47.00   1.00   10.00    --  -19.56  77.00-180.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0533503000
_diffrn_orient_matrix_UB_12      0.0080932000
_diffrn_orient_matrix_UB_13      0.0643499000
_diffrn_orient_matrix_UB_21      0.0403552000
_diffrn_orient_matrix_UB_22      -0.0104234000
_diffrn_orient_matrix_UB_23      0.0777272000
_diffrn_orient_matrix_UB_31      0.0288891000
_diffrn_orient_matrix_UB_32      0.0293590000
_diffrn_orient_matrix_UB_33      0.0096559000
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.583
_reflns_Friedel_fraction_full    0.756
_reflns_Friedel_fraction_max     0.589
_reflns_number_gt                2827
_reflns_number_total             2978
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Flack x determined using 937 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2978
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.104
_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)+(0.0236P)²+2.6729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0684
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2
 0.85 with sigma of 0.01
 Ce1-H2
 3.229206 with sigma of 0.02
 C1-H2
 1.912374 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C4 \\sim C10 \\sim C5 \\sim C1 \\sim C12 \\sim C3 \\sim C8 \\sim C9 \\sim C7
\\sim C6 \\sim C2 \\sim C11: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
4.a Rotating group:
 O1(H1A,H1B)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C12(H12A,H12B), C3(H3A,H3B), C2(H2A,H2B), C11(H11A,H11B)
;
_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
Ce1 Ce 0.87069(3) 0.47439(2) 0.72661(12) 0.00983(10) Uani 1 1 d D . . . .
S1 S 0.66659(19) 0.20572(7) 0.7446(4) 0.0177(4) Uani 1 1 d . . . . .
O10 O 0.7125(7) 0.0620(3) 0.4228(10) 0.0166(14) Uani 1 1 d . . . . .
O5 O 0.9087(8) 0.4441(3) 0.0724(9) 0.0205(15) Uani 1 1 d . . . . .
O11 O 0.5987(5) 0.0781(2) 0.6976(10) 0.0149(14) Uani 1 1 d . . . . .
O6 O 0.8369(5) 0.3659(2) 0.7020(12) 0.0236(15) Uani 1 1 d . . . . .
O3 O 0.6810(6) 0.4424(3) 0.4629(8) 0.0240(13) Uani 1 1 d . . . . .
O8 O 0.9049(6) 0.2897(2) 0.3842(8) 0.0224(13) Uani 1 1 d . . . . .
C4 C 0.8640(6) 0.4429(3) 0.2404(18) 0.0102(13) Uani 1 1 d . U . . .
O9 O 0.8484(5) 0.1668(2) 0.2611(9) 0.0237(17) Uani 1 1 d . . . . .
O4 O 0.9314(7) 0.4626(3) 0.3810(9) 0.0147(13) Uani 1 1 d . . . . .
O2 O 0.6268(6) 0.4487(3) 0.8459(9) 0.0269(14) Uani 1 1 d D . . . .
H2 H 0.603(3) 0.421(3) 0.927(8) 0.040 Uiso 1 1 d D U . . .
C10 C 0.6738(8) 0.0949(3) 0.5570(11) 0.0136(14) Uani 1 1 d . U . . .
O1 O 0.7679(8) 0.5648(3) 0.5434(11) 0.0231(17) Uani 1 1 d . . . . .
H1A H 0.830731 0.581684 0.472874 0.035 Uiso 1 1 d R U . . .
H1B H 0.744194 0.593397 0.622421 0.035 Uiso 1 1 d R U . . .
C5 C 0.7571(8) 0.3244(3) 0.7607(12) 0.0227(17) Uani 1 1 d . U . . .
C1 C 0.5172(8) 0.4531(4) 0.7075(17) 0.0321(18) Uani 1 1 d D U . . .
H1C H 0.500607 0.495502 0.678264 0.039 Uiso 1 1 calc R U . . .
H1D H 0.433798 0.436476 0.762234 0.039 Uiso 1 1 calc R U . . .
O7 O 0.6743(7) 0.3298(3) 0.8988(8) 0.0273(14) Uani 1 1 d . . . . .
C12 C 0.9768(10) 0.2604(4) 0.235(2) 0.0441(19) Uani 1 1 d . U . . .
H12A H 1.000701 0.290491 0.139162 0.053 Uiso 1 1 calc R U . . .
H12B H 1.061888 0.244336 0.286096 0.053 Uiso 1 1 calc R U . . .
C3 C 0.7229(8) 0.4189(4) 0.2857(11) 0.0209(16) Uani 1 1 d . U . . .
H3A H 0.658767 0.430968 0.186645 0.025 Uiso 1 1 calc R U . . .
H3B H 0.724847 0.374878 0.290891 0.025 Uiso 1 1 calc R U . . .
C8 C 0.8007(8) 0.1901(3) 0.4329(11) 0.0163(14) Uani 1 1 d . U . . .
C9 C 0.7185(8) 0.1590(3) 0.5598(11) 0.0168(15) Uani 1 1 d . U . . .
C7 C 0.8259(9) 0.2513(3) 0.4900(12) 0.0182(14) Uani 1 1 d . U . . .
C6 C 0.7614(8) 0.2653(3) 0.6573(11) 0.0192(15) Uani 1 1 d . U . . .
C2 C 0.5506(9) 0.4197(4) 0.5255(14) 0.0304(18) Uani 1 1 d . U . . .
H2A H 0.555613 0.376346 0.548863 0.036 Uiso 1 1 calc R U . . .
H2B H 0.480766 0.427188 0.429438 0.036 Uiso 1 1 calc R U . . .
C11 C 0.9070(11) 0.2133(4) 0.1443(14) 0.043(2) Uani 1 1 d . U . . .
H11A H 0.970013 0.194139 0.055528 0.051 Uiso 1 1 calc R U . . .
H11B H 0.833623 0.231088 0.068956 0.051 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
Ce1 O10 2.503(7) 4_655 ?
Ce1 O5 2.536(6) 1_556 ?
Ce1 O11 2.512(4) 3 ?
Ce1 O6 2.420(5) . ?
Ce1 O3 2.704(6) . ?
Ce1 O4 2.502(6) . ?
Ce1 O4 2.609(6) 2_765 ?
Ce1 O2 2.580(6) . ?
Ce1 O1 2.571(7) . ?
S1 C9 1.728(8) . ?
S1 C6 1.718(7) . ?
O10 C10 1.245(10) . ?
O5 C4 1.253(14) . ?
O11 C10 1.280(10) . ?
O6 C5 1.269(9) . ?
O3 C3 1.404(9) . ?
O3 C2 1.433(10) . ?
O8 C12 1.415(14) . ?
O8 C7 1.362(9) . ?
C4 O4 1.259(12) . ?
C4 C3 1.506(9) . ?
O9 C8 1.386(9) . ?
O9 C11 1.429(10) . ?
O2 H2 0.864(13) . ?
O2 C1 1.444(12) . ?
C10 C9 1.478(10) . ?
O1 H1A 0.8694 . ?
O1 H1B 0.8700 . ?
C5 O7 1.263(10) . ?
C5 C6 1.490(10) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.506(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.392(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C8 C9 1.378(10) . ?
C8 C7 1.428(10) . ?
C7 C6 1.364(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?

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
O10 Ce1 O5 74.2(2) 4_655 1_556 ?
O10 Ce1 O11 133.3(2) 4_655 3 ?
O10 Ce1 O3 110.7(2) 4_655 . ?
O10 Ce1 O4 66.6(2) 4_655 2_765 ?
O10 Ce1 O2 72.2(2) 4_655 . ?
O10 Ce1 O1 63.22(16) 4_655 . ?
O5 Ce1 O3 132.9(2) 1_556 . ?
O5 Ce1 O4 68.8(2) 1_556 2_765 ?
O5 Ce1 O2 76.6(2) 1_556 . ?
O5 Ce1 O1 137.4(2) 1_556 . ?
O11 Ce1 O5 80.0(2) 3 1_556 ?
O11 Ce1 O3 115.38(19) 3 . ?
O11 Ce1 O4 68.02(19) 3 2_765 ?
O11 Ce1 O2 137.60(18) 3 . ?
O11 Ce1 O1 131.4(2) 3 . ?
O6 Ce1 O10 139.2(2) . 4_655 ?
O6 Ce1 O5 80.1(2) . 1_556 ?
O6 Ce1 O11 70.06(16) . 3 ?
O6 Ce1 O3 66.5(2) . . ?
O6 Ce1 O4 82.0(2) . . ?
O6 Ce1 O4 131.0(2) . 2_765 ?
O6 Ce1 O2 71.4(2) . . ?
O6 Ce1 O1 132.6(2) . . ?
O4 Ce1 O10 133.3(2) . 4_655 ?
O4 Ce1 O5 149.25(16) . 1_556 ?
O4 Ce1 O11 70.4(2) . 3 ?
O4 Ce1 O3 157.78(19) 2_765 . ?
O4 Ce1 O3 58.38(18) . . ?
O4 Ce1 O4 106.27(14) . 2_765 ?
O4 Ce1 O2 120.5(2) . . ?
O4 Ce1 O1 72.0(2) . . ?
O2 Ce1 O3 62.24(19) . . ?
O2 Ce1 O4 131.5(2) . 2_765 ?
O1 Ce1 O3 66.2(2) . . ?
O1 Ce1 O4 94.7(2) . 2_765 ?
O1 Ce1 O2 88.4(2) . . ?
C6 S1 C9 91.9(4) . . ?
C10 O10 Ce1 139.9(6) . 4_644 ?
C4 O5 Ce1 148.1(6) . 1_554 ?
C10 O11 Ce1 134.4(5) . 3_455 ?
C5 O6 Ce1 140.6(5) . . ?
C3 O3 Ce1 120.0(5) . . ?
C3 O3 C2 113.5(6) . . ?
C2 O3 Ce1 119.2(5) . . ?
C7 O8 C12 113.4(6) . . ?
O5 C4 O4 122.9(6) . . ?
O5 C4 C3 121.4(9) . . ?
O4 C4 C3 115.7(9) . . ?
C8 O9 C11 111.4(6) . . ?
Ce1 O4 Ce1 121.3(2) . 2_764 ?
C4 O4 Ce1 104.3(5) . 2_764 ?
C4 O4 Ce1 131.8(6) . . ?
Ce1 O2 H2 128(3) . . ?
C1 O2 Ce1 116.7(5) . . ?
C1 O2 H2 107(2) . . ?
O10 C10 O11 125.7(7) . . ?
O10 C10 C9 118.5(7) . . ?
O11 C10 C9 115.7(7) . . ?
Ce1 O1 H1A 109.9 . . ?
Ce1 O1 H1B 110.4 . . ?
H1A O1 H1B 103.7 . . ?
O6 C5 C6 117.1(7) . . ?
O7 C5 O6 124.8(7) . . ?
O7 C5 C6 118.1(7) . . ?
O2 C1 H1C 109.2 . . ?
O2 C1 H1D 109.2 . . ?
O2 C1 C2 112.0(7) . . ?
H1C C1 H1D 107.9 . . ?
C2 C1 H1C 109.2 . . ?
C2 C1 H1D 109.2 . . ?
O8 C12 H12A 108.3 . . ?
O8 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C11 C12 O8 115.7(8) . . ?
C11 C12 H12A 108.3 . . ?
C11 C12 H12B 108.3 . . ?
O3 C3 C4 108.7(7) . . ?
O3 C3 H3A 109.9 . . ?
O3 C3 H3B 109.9 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O9 C8 C7 122.2(7) . . ?
C9 C8 O9 124.7(6) . . ?
C9 C8 C7 112.9(7) . . ?
C10 C9 S1 119.6(6) . . ?
C8 C9 S1 110.8(5) . . ?
C8 C9 C10 129.6(7) . . ?
O8 C7 C8 122.2(7) . . ?
O8 C7 C6 125.8(7) . . ?
C6 C7 C8 112.1(7) . . ?
C5 C6 S1 118.7(6) . . ?
C7 C6 S1 112.3(6) . . ?
C7 C6 C5 128.9(7) . . ?
O3 C2 C1 106.2(7) . . ?
O3 C2 H2A 110.5 . . ?
O3 C2 H2B 110.5 . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
O9 C11 H11A 107.8 . . ?
O9 C11 H11B 107.8 . . ?
C12 C11 O9 118.0(10) . . ?
C12 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?

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 O10 C10 O11 34.0(14) 4_644 . . . ?
Ce1 O10 C10 C9 -146.9(7) 4_644 . . . ?
Ce1 O5 C4 O4 -127.2(9) 1_554 . . . ?
Ce1 O5 C4 C3 51.1(13) 1_554 . . . ?
Ce1 O11 C10 O10 -53.0(11) 3_455 . . . ?
Ce1 O11 C10 C9 128.0(6) 3_455 . . . ?
Ce1 O6 C5 O7 -15.9(15) . . . . ?
Ce1 O6 C5 C6 163.6(7) . . . . ?
Ce1 O3 C3 C4 -26.8(8) . . . . ?
Ce1 O3 C2 C1 34.3(9) . . . . ?
Ce1 O2 C1 C2 50.0(8) . . . . ?
O10 C10 C9 S1 -179.9(7) . . . . ?
O10 C10 C9 C8 -0.4(13) . . . . ?
O5 C4 O4 Ce1 175.0(6) . . . . ?
O5 C4 O4 Ce1 14.0(7) . . . 2_764 ?
O5 C4 C3 O3 -158.7(7) . . . . ?
O11 C10 C9 S1 -0.8(10) . . . . ?
O11 C10 C9 C8 178.8(8) . . . . ?
O6 C5 C6 S1 174.3(6) . . . . ?
O6 C5 C6 C7 -10.1(13) . . . . ?
O8 C12 C11 O9 -51.4(14) . . . . ?
O8 C7 C6 S1 178.0(7) . . . . ?
O8 C7 C6 C5 2.1(14) . . . . ?
O9 C8 C9 S1 -173.9(6) . . . . ?
O9 C8 C9 C10 6.5(14) . . . . ?
O9 C8 C7 O8 -3.8(13) . . . . ?
O9 C8 C7 C6 175.7(7) . . . . ?
O4 C4 C3 O3 19.6(9) . . . . ?
O2 C1 C2 O3 -53.4(9) . . . . ?
O7 C5 C6 S1 -6.1(10) . . . . ?
O7 C5 C6 C7 169.6(8) . . . . ?
C12 O8 C7 C8 -10.3(12) . . . . ?
C12 O8 C7 C6 170.3(9) . . . . ?
C3 O3 C2 C1 -175.6(7) . . . . ?
C3 C4 O4 Ce1 -164.3(5) . . . 2_764 ?
C3 C4 O4 Ce1 -3.3(9) . . . . ?
C8 O9 C11 C12 34.7(12) . . . . ?
C8 C7 C6 S1 -1.5(9) . . . . ?
C8 C7 C6 C5 -177.4(8) . . . . ?
C9 S1 C6 C5 178.8(7) . . . . ?
C9 S1 C6 C7 2.4(7) . . . . ?
C9 C8 C7 O8 179.9(8) . . . . ?
C9 C8 C7 C6 -0.6(11) . . . . ?
C7 O8 C12 C11 36.5(14) . . . . ?
C7 C8 C9 S1 2.4(9) . . . . ?
C7 C8 C9 C10 -177.2(8) . . . . ?
C6 S1 C9 C10 176.9(7) . . . . ?
C6 S1 C9 C8 -2.7(7) . . . . ?
C2 O3 C3 C4 -176.7(7) . . . . ?
C11 O9 C8 C9 168.2(9) . . . . ?
C11 O9 C8 C7 -7.7(11) . . . . ?

_olex2_date_sample_data_collection 2020-10-01
_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 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.800
####################################################################### 
# 
# 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_p20241017e_auto
_database_code_depnum_ccdc_archive 'CCDC 2417687'
loop_
_audit_author_name
_audit_author_address
'xiaowen wang'
;Nankai University
China
;
_audit_update_record             
;
2025-01-17 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;
_audit_creation_date             2025-01-17
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H16 Ce2 O19 S2, 1.25(H2 O)'
_chemical_formula_sum            'C20 H18.50 Ce2 O20.25 S2'
_chemical_formula_weight         927.21
_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 0.0181 0.0091 '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 -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   20.3480(2)
_cell_length_b                   7.84580(10)
_cell_length_c                   17.0422(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.1180(10)
_cell_angle_gamma                90
_cell_volume                     2705.23(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14457
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.1000
_cell_measurement_theta_min      2.1570
_shelx_estimated_absorpt_T_max   0.767
_shelx_estimated_absorpt_T_min   0.166
_exptl_absorpt_coefficient_mu    27.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1794
_exptl_crystal_size_max          0.1
_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  0.0258
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19145
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.250
_diffrn_reflns_theta_min         2.184
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(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 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  66.00   0.50    0.05    --  105.29-125.00  30.00   54
  2  ω     78.00 104.00   0.50    0.05    --  105.29-125.00  30.00   52
  3  ω     36.00  61.00   0.50    0.05    --  105.29-125.00-180.00   50
  4  ω     79.00 111.00   0.50    0.05    --  105.29-125.00-180.00   64
  5  ω     50.00  76.00   0.50    0.05    --  105.29 -95.00-180.00   52
  6  ω     33.00 103.00   0.50    0.05    --  105.29 -77.00-150.00  140
  7  ω     42.00  70.00   0.50    0.05    --  105.29 -61.00-150.00   56
  8  ω     38.00  74.00   0.50    0.05    --  105.29 -61.00  90.00   72
  9  ω     36.00  74.00   0.50    0.05    --  105.29 -61.00 120.00   76
 10  ω      5.00  42.00   0.50    0.05    --   47.15 -42.00 121.00   74
 11  ω     93.00 155.00   0.50    0.05    --  105.29  42.00 -86.00  124
 12  ω     85.00 125.00   0.50    0.05    --  105.29 125.00  60.00   80
 13  ω    150.00 175.00   0.50    0.05    --  105.29 125.00  60.00   50
 14  ω     35.00 119.00   0.50    0.05    --   47.15  42.00 -86.00  168
 15  ω    -23.00  15.00   0.50    0.05    --  -47.15  42.00 -86.00   76
 16  ω    -65.00 -37.00   0.50    0.05    -- -104.50  61.00-120.00   56
 17  ω    -64.00 -32.00   0.50    0.05    -- -104.50  61.00   0.00   64
 18  ω    -66.00 -32.00   0.50    0.05    -- -104.50  61.00  30.00   68
 19  ω    -63.00 -33.00   0.50    0.05    -- -104.50  61.00  90.00   60
 20  ω    -39.00   1.00   0.50    0.05    --  -47.15  38.00  90.00   80
 21  ω    -22.00  28.00   0.50    0.05    --  -47.15  19.00  60.00  100
 22  ω    -60.00 -32.00   0.50    0.05    -- -104.50  61.00 120.00   56
 23  ω    -68.00 -43.00   0.50    0.05    -- -104.50  61.00  60.00   50
 24  ω   -157.00-132.00   0.50    0.05    -- -104.50 -42.00 121.00   50
 25  ω   -172.00 -90.00   0.50    0.05    -- -104.50 -77.00  60.00  164
 26  ω   -120.00 -93.00   0.50    0.05    -- -104.50 -45.00  60.00   54
 27  ω   -107.00 -35.00   0.50    0.05    --  -47.15 -42.00 121.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0343513000
_diffrn_orient_matrix_UB_12      -0.0995308000
_diffrn_orient_matrix_UB_13      -0.0707420000
_diffrn_orient_matrix_UB_21      0.0675068000
_diffrn_orient_matrix_UB_22      -0.0311757000
_diffrn_orient_matrix_UB_23      -0.0308037000
_diffrn_orient_matrix_UB_31      0.0079584000
_diffrn_orient_matrix_UB_32      -0.1662576000
_diffrn_orient_matrix_UB_33      0.0481145000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5297
_reflns_number_total             5484
_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 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.831
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5484
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+5.8807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0604
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1B-H00F
 2.1 with sigma of 0.02
 H00E-O2
 2 with sigma of 0.02
 Ce-H1A \\sim Ce-H1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O00K) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Fixed Sof: O2(0.25) H2A(0.25) H2B(0.25)
5.a Free rotating group:
 O00K(H00E,H00F), O1(H1A,H1B), O2(H2A,H2B)
5.b Rotating group:
 O00M(H00A,H00B)
5.c Secondary CH2 refined with riding coordinates:
 C00X(H00C,H00D), C011(H01A,H01B), C013(H01C,H01D), C015(H01E,H01F), C016(H01G,
 H01H), C018(H01I,H01J)
;
_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
Ce1 Ce 0.76641(2) 0.27257(2) 0.77546(2) 0.00708(6) Uani 1 1 d . . . . .
Ce Ce 0.72016(2) 0.36512(3) 0.51130(2) 0.01545(6) Uani 1 1 d D . . . .
S003 S 0.97283(3) 0.59209(10) 0.70036(4) 0.01208(15) Uani 1 1 d . . . . .
S004 S 0.51249(3) 0.58452(10) 0.62035(4) 0.01040(14) Uani 1 1 d . . . . .
O005 O 1.12869(10) 0.8141(3) 0.62867(12) 0.0107(4) Uani 1 1 d . . . . .
O006 O 0.59736(11) 0.5659(3) 0.83661(13) 0.0146(5) Uani 1 1 d . . . . .
O007 O 1.02113(11) 0.7892(3) 0.50536(13) 0.0136(5) Uani 1 1 d . . . . .
O008 O 0.45764(11) 0.6448(3) 0.83020(13) 0.0155(5) Uani 1 1 d . . . . .
O009 O 0.68949(10) 0.4882(3) 0.72136(12) 0.0110(4) Uani 1 1 d . . . . .
O00A O 1.11954(11) 0.6384(3) 0.72788(14) 0.0169(5) Uani 1 1 d . . . . .
O00B O 0.34843(10) 0.6812(3) 0.71079(13) 0.0145(5) Uani 1 1 d . . . . .
O00C O 0.74172(10) 0.1907(3) 0.63771(12) 0.0134(4) Uani 1 1 d . . . . .
O00D O 0.76950(10) 0.0606(3) 0.88432(12) 0.0120(4) Uani 1 1 d . . . . .
O00E O 0.64378(11) 0.4787(3) 0.59567(13) 0.0167(5) Uani 1 1 d . . . . .
O00F O 0.79448(11) 0.5428(3) 0.59211(15) 0.0218(5) Uani 1 1 d . . . . .
O00G O 0.88501(12) 0.6769(3) 0.48983(14) 0.0211(5) Uani 1 1 d . . . . .
O00H O 0.83830(11) 0.4779(3) 0.71451(15) 0.0231(6) Uani 1 1 d . . . . .
O00J O 0.71887(15) -0.1569(4) 0.93407(15) 0.0317(7) Uani 1 1 d . . . . .
O00K O 0.89125(13) 0.0130(3) 0.62849(14) 0.0240(5) Uani 1 1 d G U . . .
H00E H 0.856957 -0.050100 0.613780 0.036 Uiso 1 1 d DG U . . .
H00F H 0.884103 0.070373 0.670456 0.036 Uiso 1 1 d DG U . . .
O00L O 0.37366(12) 0.6595(4) 0.58674(14) 0.0238(6) Uani 1 1 d . . . . .
O00M O 0.72838(12) 0.4382(4) 0.89258(16) 0.0283(6) Uani 1 1 d . . . . .
H00A H 0.690648 0.487049 0.878052 0.042 Uiso 1 1 d R U . . .
H00B H 0.755508 0.522204 0.904633 0.042 Uiso 1 1 d R U . . .
O00N O 0.67509(17) 0.0630(4) 0.54598(16) 0.0407(8) Uani 1 1 d . . . . .
C00O C 1.02448(15) 0.6862(4) 0.63916(18) 0.0108(6) Uani 1 1 d . . . . .
C00Q C 1.09484(14) 0.7152(4) 0.66687(17) 0.0091(6) Uani 1 1 d . . . . .
C00R C 0.48868(15) 0.6187(4) 0.76507(18) 0.0101(6) Uani 1 1 d . . . . .
C00S C 0.55746(14) 0.5799(4) 0.76716(18) 0.0110(6) Uani 1 1 d . . . . .
C00T C 0.64161(14) 0.5038(4) 0.66873(18) 0.0114(6) Uani 1 1 d . . . . .
C00U C 0.99266(15) 0.7158(4) 0.56500(18) 0.0100(6) Uani 1 1 d . . . . .
C00V C 0.38821(15) 0.6585(4) 0.66072(19) 0.0121(6) Uani 1 1 d . . . . .
C00W C 0.45809(15) 0.6266(4) 0.68882(18) 0.0108(6) Uani 1 1 d . . . . .
C00X C 0.49741(16) 0.5952(5) 0.90210(19) 0.0176(7) Uani 1 1 d . . . . .
H00C H 0.495088 0.469954 0.908391 0.021 Uiso 1 1 calc R U . . .
H00D H 0.479209 0.648488 0.947799 0.021 Uiso 1 1 calc R U . . .
C00Y C 0.57698(14) 0.5559(4) 0.69301(18) 0.0104(6) Uani 1 1 d . . . . .
C00Z C 0.84174(15) 0.5331(4) 0.6459(2) 0.0166(7) Uani 1 1 d . . . . .
C010 C 0.90748(15) 0.5943(4) 0.62754(19) 0.0129(6) Uani 1 1 d . . . . .
C011 C 0.91026(18) 0.7985(5) 0.4368(2) 0.0241(8) Uani 1 1 d . . . . .
H01A H 0.903560 0.915417 0.456359 0.029 Uiso 1 1 calc R U . . .
H01B H 0.885257 0.787885 0.383951 0.029 Uiso 1 1 calc R U . . .
C012 C 0.92535(15) 0.6609(4) 0.55764(19) 0.0130(6) Uani 1 1 d . . . . .
C013 C 0.56838(16) 0.6477(5) 0.90149(19) 0.0168(7) Uani 1 1 d . . . . .
H01C H 0.570975 0.773054 0.895868 0.020 Uiso 1 1 calc R U . . .
H01D H 0.593672 0.615413 0.952158 0.020 Uiso 1 1 calc R U . . .
C014 C 0.70642(18) 0.0635(5) 0.61279(19) 0.0207(7) Uani 1 1 d . . . . .
C015 C 0.7049(2) -0.0893(5) 0.6655(2) 0.0255(8) Uani 1 1 d . . . . .
H01E H 0.658896 -0.113779 0.675954 0.031 Uiso 1 1 calc R U . . .
H01F H 0.722400 -0.190303 0.639783 0.031 Uiso 1 1 calc R U . . .
C016 C 0.98247(18) 0.7708(5) 0.4301(2) 0.0205(7) Uani 1 1 d . . . . .
H01G H 0.989057 0.655110 0.409156 0.025 Uiso 1 1 calc R U . . .
H01H H 0.997772 0.854309 0.392479 0.025 Uiso 1 1 calc R U . . .
C017 C 0.74181(17) -0.0862(5) 0.87814(19) 0.0178(7) Uani 1 1 d . . . . .
C018 C 0.7354(2) -0.1726(5) 0.7982(2) 0.0233(8) Uani 1 1 d . . . . .
H01I H 0.768663 -0.264541 0.798014 0.028 Uiso 1 1 calc R U . . .
H01J H 0.690964 -0.224536 0.787785 0.028 Uiso 1 1 calc R U . . .
O3 O 0.74486(12) -0.0525(3) 0.73793(13) 0.0172(5) Uani 1 1 d . . . . .
O1 O 0.82591(15) 0.2048(5) 0.51382(16) 0.0426(9) Uani 1 1 d G . . . .
H1A H 0.853678 0.207990 0.478397 0.064 Uiso 1 1 d DG U . . .
H1B H 0.847727 0.156352 0.554457 0.064 Uiso 1 1 d DG U . . .
O2 O 0.7850(5) -0.1085(13) 0.5240(6) 0.022(2) Uiso 0.25 1 d DG . P . .
H2A H 0.799600 -0.199214 0.502052 0.033 Uiso 0.25 1 d G U P . .
H2B H 0.742350 -0.122137 0.520118 0.033 Uiso 0.25 1 d G U P . .


_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
Ce1 O005 2.567(2) 2_746 ?
Ce1 O009 2.419(2) . ?
Ce1 O00A 2.555(2) 2_746 ?
Ce1 O00B 2.479(2) 2_646 ?
Ce1 O00C 2.434(2) . ?
Ce1 O00D 2.487(2) . ?
Ce1 O00H 2.478(2) . ?
Ce1 O00M 2.569(3) . ?
Ce1 O3 2.654(2) . ?
Ce O00C 2.551(2) . ?
Ce O00D 2.548(2) 4_565 ?
Ce O00E 2.399(2) . ?
Ce O00F 2.384(3) . ?
Ce O00J 2.639(3) 4_565 ?
Ce O00L 2.407(2) 3_666 ?
Ce O00N 2.632(3) . ?
Ce O1 2.489(3) . ?
S003 C00O 1.724(3) . ?
S003 C010 1.720(3) . ?
S004 C00W 1.724(3) . ?
S004 C00Y 1.720(3) . ?
O005 C00Q 1.263(4) . ?
O006 C00S 1.366(4) . ?
O006 C013 1.457(4) . ?
O007 C00U 1.351(4) . ?
O007 C016 1.438(4) . ?
O008 C00R 1.350(4) . ?
O008 C00X 1.448(4) . ?
O009 C00T 1.258(4) . ?
O00A C00Q 1.259(4) . ?
O00B C00V 1.250(4) . ?
O00C C014 1.276(4) . ?
O00D C017 1.281(4) . ?
O00E C00T 1.266(4) . ?
O00F C00Z 1.258(4) . ?
O00G C011 1.446(4) . ?
O00G C012 1.350(4) . ?
O00H C00Z 1.255(4) . ?
O00J C017 1.236(4) . ?
O00K H00E 0.8702 . ?
O00K H00F 0.8704 . ?
O00L C00V 1.264(4) . ?
O00M H00A 0.8703 . ?
O00M H00B 0.8704 . ?
O00N C014 1.244(4) . ?
C00O C00Q 1.477(4) . ?
C00O C00U 1.377(4) . ?
C00R C00S 1.429(4) . ?
C00R C00W 1.381(4) . ?
C00S C00Y 1.378(4) . ?
C00T C00Y 1.478(4) . ?
C00U C012 1.428(4) . ?
C00V C00W 1.473(4) . ?
C00X H00C 0.9900 . ?
C00X H00D 0.9900 . ?
C00X C013 1.503(5) . ?
C00Z C010 1.486(4) . ?
C010 C012 1.384(5) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C016 1.502(5) . ?
C013 H01C 0.9900 . ?
C013 H01D 0.9900 . ?
C014 C015 1.499(5) . ?
C015 H01E 0.9900 . ?
C015 H01F 0.9900 . ?
C015 O3 1.434(4) . ?
C016 H01G 0.9900 . ?
C016 H01H 0.9900 . ?
C017 C018 1.515(5) . ?
C018 H01I 0.9900 . ?
C018 H01J 0.9900 . ?
C018 O3 1.422(4) . ?
O1 H1A 0.8701 . ?
O1 H1B 0.8694 . ?
O2 H2A 0.8700 . ?
O2 H2B 0.8705 . ?

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 Ce1 O00M 74.94(7) 2_746 . ?
O005 Ce1 O3 112.34(7) 2_746 . ?
O009 Ce1 O005 127.90(7) . 2_746 ?
O009 Ce1 O00A 146.31(8) . 2_746 ?
O009 Ce1 O00B 70.13(8) . 2_646 ?
O009 Ce1 O00C 76.02(7) . . ?
O009 Ce1 O00D 135.70(7) . . ?
O009 Ce1 O00H 76.85(7) . . ?
O009 Ce1 O00M 72.92(8) . . ?
O009 Ce1 O3 119.76(7) . . ?
O00A Ce1 O005 51.00(7) 2_746 2_746 ?
O00A Ce1 O00M 125.12(8) 2_746 . ?
O00A Ce1 O3 74.08(8) 2_746 . ?
O00B Ce1 O005 134.81(7) 2_646 2_746 ?
O00B Ce1 O00A 138.65(8) 2_646 2_746 ?
O00B Ce1 O00D 71.66(7) 2_646 . ?
O00B Ce1 O00M 73.01(8) 2_646 . ?
O00B Ce1 O3 67.16(8) 2_646 . ?
O00C Ce1 O005 136.02(7) . 2_746 ?
O00C Ce1 O00A 87.95(7) . 2_746 ?
O00C Ce1 O00B 85.13(7) . 2_646 ?
O00C Ce1 O00D 121.94(7) . . ?
O00C Ce1 O00H 80.66(8) . . ?
O00C Ce1 O00M 146.57(8) . . ?
O00C Ce1 O3 60.15(7) . . ?
O00D Ce1 O005 69.93(7) . 2_746 ?
O00D Ce1 O00A 77.89(7) . 2_746 ?
O00D Ce1 O00M 75.20(9) . . ?
O00D Ce1 O3 61.81(7) . . ?
O00H Ce1 O005 72.32(8) . 2_746 ?
O00H Ce1 O00A 71.35(8) . 2_746 ?
O00H Ce1 O00B 146.33(8) . 2_646 ?
O00H Ce1 O00D 141.11(7) . . ?
O00H Ce1 O00M 103.72(9) . . ?
O00H Ce1 O3 127.84(8) . . ?
O00M Ce1 O3 128.13(8) . . ?
O00C Ce O00J 151.44(8) . 4_565 ?
O00C Ce O00N 50.18(7) . . ?
O00D Ce O00C 142.39(7) 4_565 . ?
O00D Ce O00J 50.35(7) 4_565 4_565 ?
O00D Ce O00N 125.10(9) 4_565 . ?
O00E Ce O00C 75.94(7) . . ?
O00E Ce O00D 139.74(8) . 4_565 ?
O00E Ce O00J 90.24(8) . 4_565 ?
O00E Ce O00L 85.94(8) . 3_666 ?
O00E Ce O00N 86.36(10) . . ?
O00E Ce O1 142.34(8) . . ?
O00F Ce O00C 77.54(8) . . ?
O00F Ce O00D 94.23(8) . 4_565 ?
O00F Ce O00E 81.26(8) . . ?
O00F Ce O00J 75.70(9) . 4_565 ?
O00F Ce O00L 148.80(9) . 3_666 ?
O00F Ce O00N 127.72(8) . . ?
O00F Ce O1 77.96(11) . . ?
O00L Ce O00C 126.55(9) 3_666 . ?
O00L Ce O00D 77.53(8) 3_666 4_565 ?
O00L Ce O00J 76.02(10) 3_666 4_565 ?
O00L Ce O00N 79.28(10) 3_666 . ?
O00L Ce O1 126.28(10) 3_666 . ?
O00N Ce O00J 155.25(9) . 4_565 ?
O1 Ce O00C 69.13(8) . . ?
O1 Ce O00D 73.27(8) . 4_565 ?
O1 Ce O00J 114.17(10) . 4_565 ?
O1 Ce O00N 82.08(13) . . ?
C010 S003 C00O 91.92(15) . . ?
C00Y S004 C00W 91.92(15) . . ?
C00Q O005 Ce1 93.21(17) . 2_756 ?
C00S O006 C013 111.8(2) . . ?
C00U O007 C016 113.0(2) . . ?
C00R O008 C00X 112.8(2) . . ?
C00T O009 Ce1 139.5(2) . . ?
C00Q O00A Ce1 93.89(18) . 2_756 ?
C00V O00B Ce1 142.3(2) . 2_656 ?
Ce1 O00C Ce 132.24(9) . . ?
C014 O00C Ce1 125.4(2) . . ?
C014 O00C Ce 95.66(19) . . ?
Ce1 O00D Ce 119.96(9) . 4_566 ?
C017 O00D Ce1 124.32(19) . . ?
C017 O00D Ce 93.77(18) . 4_566 ?
C00T O00E Ce 137.8(2) . . ?
C00Z O00F Ce 140.7(2) . . ?
C012 O00G C011 111.8(3) . . ?
C00Z O00H Ce1 135.1(2) . . ?
C017 O00J Ce 90.6(2) . 4_566 ?
H00E O00K H00F 109.4 . . ?
C00V O00L Ce 140.9(2) . 3_666 ?
Ce1 O00M H00A 109.4 . . ?
Ce1 O00M H00B 109.3 . . ?
H00A O00M H00B 104.6 . . ?
C014 O00N Ce 92.6(2) . . ?
C00Q C00O S003 120.3(2) . . ?
C00U C00O S003 111.7(2) . . ?
C00U C00O C00Q 127.8(3) . . ?
O005 C00Q Ce1 61.23(15) . 2_756 ?
O005 C00Q C00O 119.5(3) . . ?
O00A C00Q Ce1 60.66(16) . 2_756 ?
O00A C00Q O005 121.9(3) . . ?
O00A C00Q C00O 118.6(3) . . ?
C00O C00Q Ce1 179.0(2) . 2_756 ?
O008 C00R C00S 123.7(3) . . ?
O008 C00R C00W 124.3(3) . . ?
C00W C00R C00S 112.0(3) . . ?
O006 C00S C00R 121.9(3) . . ?
O006 C00S C00Y 125.5(3) . . ?
C00Y C00S C00R 112.6(3) . . ?
O009 C00T O00E 125.5(3) . . ?
O009 C00T C00Y 118.2(3) . . ?
O00E C00T C00Y 116.3(3) . . ?
O007 C00U C00O 124.4(3) . . ?
O007 C00U C012 123.1(3) . . ?
C00O C00U C012 112.5(3) . . ?
O00B C00V O00L 125.5(3) . . ?
O00B C00V C00W 118.4(3) . . ?
O00L C00V C00W 116.1(3) . . ?
C00R C00W S004 111.8(2) . . ?
C00R C00W C00V 129.5(3) . . ?
C00V C00W S004 118.7(2) . . ?
O008 C00X H00C 109.3 . . ?
O008 C00X H00D 109.3 . . ?
O008 C00X C013 111.8(3) . . ?
H00C C00X H00D 107.9 . . ?
C013 C00X H00C 109.3 . . ?
C013 C00X H00D 109.3 . . ?
C00S C00Y S004 111.7(2) . . ?
C00S C00Y C00T 130.3(3) . . ?
C00T C00Y S004 117.9(2) . . ?
O00F C00Z C010 117.5(3) . . ?
O00H C00Z O00F 125.8(3) . . ?
O00H C00Z C010 116.7(3) . . ?
C00Z C010 S003 119.3(2) . . ?
C012 C010 S003 111.8(2) . . ?
C012 C010 C00Z 128.9(3) . . ?
O00G C011 H01A 109.3 . . ?
O00G C011 H01B 109.3 . . ?
O00G C011 C016 111.6(3) . . ?
H01A C011 H01B 108.0 . . ?
C016 C011 H01A 109.3 . . ?
C016 C011 H01B 109.3 . . ?
O00G C012 C00U 122.5(3) . . ?
O00G C012 C010 125.5(3) . . ?
C010 C012 C00U 112.1(3) . . ?
O006 C013 C00X 110.6(3) . . ?
O006 C013 H01C 109.5 . . ?
O006 C013 H01D 109.5 . . ?
C00X C013 H01C 109.5 . . ?
C00X C013 H01D 109.5 . . ?
H01C C013 H01D 108.1 . . ?
O00C C014 C015 118.2(3) . . ?
O00N C014 O00C 121.5(3) . . ?
O00N C014 C015 120.3(3) . . ?
C014 C015 H01E 110.1 . . ?
C014 C015 H01F 110.1 . . ?
H01E C015 H01F 108.4 . . ?
O3 C015 C014 108.0(3) . . ?
O3 C015 H01E 110.1 . . ?
O3 C015 H01F 110.1 . . ?
O007 C016 C011 111.4(3) . . ?
O007 C016 H01G 109.4 . . ?
O007 C016 H01H 109.4 . . ?
C011 C016 H01G 109.4 . . ?
C011 C016 H01H 109.4 . . ?
H01G C016 H01H 108.0 . . ?
O00D C017 Ce 60.32(16) . 4_566 ?
O00D C017 C018 118.1(3) . . ?
O00J C017 Ce 64.4(2) . 4_566 ?
O00J C017 O00D 122.6(3) . . ?
O00J C017 C018 119.3(3) . . ?
C018 C017 Ce 163.1(3) . 4_566 ?
C017 C018 H01I 109.6 . . ?
C017 C018 H01J 109.6 . . ?
H01I C018 H01J 108.1 . . ?
O3 C018 C017 110.4(3) . . ?
O3 C018 H01I 109.6 . . ?
O3 C018 H01J 109.6 . . ?
C015 O3 Ce1 117.7(2) . . ?
C018 O3 Ce1 119.62(19) . . ?
C018 O3 C015 112.4(3) . . ?
Ce O1 H1A 126.7 . . ?
Ce O1 H1B 127.0 . . ?
H1A O1 H1B 104.5 . . ?
H2A O2 H2B 104.5 . . ?

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
Ce1 O005 C00Q O00A -1.5(3) 2_756 . . . ?
Ce1 O005 C00Q C00O 179.3(2) 2_756 . . . ?
Ce1 O009 C00T O00E -60.0(5) . . . . ?
Ce1 O009 C00T C00Y 120.0(3) . . . . ?
Ce1 O00A C00Q O005 1.5(3) 2_756 . . . ?
Ce1 O00A C00Q C00O -179.3(2) 2_756 . . . ?
Ce1 O00B C00V O00L -10.6(6) 2_656 . . . ?
Ce1 O00B C00V C00W 169.8(2) 2_656 . . . ?
Ce1 O00C C014 O00N 152.0(3) . . . . ?
Ce1 O00C C014 C015 -29.6(4) . . . . ?
Ce1 O00D C017 Ce -130.6(2) . . . 4_566 ?
Ce1 O00D C017 O00J -147.9(3) . . . . ?
Ce1 O00D C017 C018 30.1(4) . . . . ?
Ce1 O00H C00Z O00F 27.1(6) . . . . ?
Ce1 O00H C00Z C010 -153.8(2) . . . . ?
Ce O00C C014 O00N -2.0(4) . . . . ?
Ce O00C C014 C015 176.4(3) . . . . ?
Ce O00D C017 O00J -17.3(4) 4_566 . . . ?
Ce O00D C017 C018 160.8(3) 4_566 . . . ?
Ce O00E C00T O009 9.1(5) . . . . ?
Ce O00E C00T C00Y -170.8(2) . . . . ?
Ce O00F C00Z O00H -65.7(5) . . . . ?
Ce O00F C00Z C010 115.2(3) . . . . ?
Ce O00J C017 O00D 16.6(4) 4_566 . . . ?
Ce O00J C017 C018 -161.4(3) 4_566 . . . ?
Ce O00L C00V O00B -18.1(6) 3_666 . . . ?
Ce O00L C00V C00W 161.5(3) 3_666 . . . ?
Ce O00N C014 O00C 1.9(4) . . . . ?
Ce O00N C014 C015 -176.4(3) . . . . ?
Ce C017 C018 O3 63.3(9) 4_566 . . . ?
S003 C00O C00Q O005 -165.5(2) . . . . ?
S003 C00O C00Q O00A 15.2(4) . . . . ?
S003 C00O C00U O007 179.6(2) . . . . ?
S003 C00O C00U C012 -0.1(4) . . . . ?
S003 C010 C012 O00G 179.1(3) . . . . ?
S003 C010 C012 C00U -2.0(4) . . . . ?
O006 C00S C00Y S004 179.9(3) . . . . ?
O006 C00S C00Y C00T 2.9(6) . . . . ?
O007 C00U C012 O00G 0.7(5) . . . . ?
O007 C00U C012 C010 -178.3(3) . . . . ?
O008 C00R C00S O006 0.2(5) . . . . ?
O008 C00R C00S C00Y 178.8(3) . . . . ?
O008 C00R C00W S004 -179.4(3) . . . . ?
O008 C00R C00W C00V -1.8(5) . . . . ?
O008 C00X C013 O006 -61.2(4) . . . . ?
O009 C00T C00Y S004 177.7(2) . . . . ?
O009 C00T C00Y C00S -5.4(5) . . . . ?
O00B C00V C00W S004 176.8(2) . . . . ?
O00B C00V C00W C00R -0.7(5) . . . . ?
O00C C014 C015 O3 1.8(5) . . . . ?
O00D C017 C018 O3 -16.7(5) . . . . ?
O00E C00T C00Y S004 -2.3(4) . . . . ?
O00E C00T C00Y C00S 174.5(3) . . . . ?
O00F C00Z C010 S003 177.3(3) . . . . ?
O00F C00Z C010 C012 -0.7(6) . . . . ?
O00G C011 C016 O007 -60.4(4) . . . . ?
O00H C00Z C010 S003 -1.9(4) . . . . ?
O00H C00Z C010 C012 -179.9(3) . . . . ?
O00J C017 C018 O3 161.5(3) . . . . ?
O00L C00V C00W S004 -2.8(4) . . . . ?
O00L C00V C00W C00R 179.7(3) . . . . ?
O00N C014 C015 O3 -179.9(4) . . . . ?
C00O S003 C010 C00Z -176.7(3) . . . . ?
C00O S003 C010 C012 1.7(3) . . . . ?
C00O C00U C012 O00G -179.7(3) . . . . ?
C00O C00U C012 C010 1.4(4) . . . . ?
C00Q C00O C00U O007 -4.8(5) . . . . ?
C00Q C00O C00U C012 175.6(3) . . . . ?
C00R O008 C00X C013 41.5(4) . . . . ?
C00R C00S C00Y S004 1.3(4) . . . . ?
C00R C00S C00Y C00T -175.7(3) . . . . ?
C00S O006 C013 C00X 47.7(4) . . . . ?
C00S C00R C00W S004 0.7(4) . . . . ?
C00S C00R C00W C00V 178.4(3) . . . . ?
C00U O007 C016 C011 41.8(4) . . . . ?
C00U C00O C00Q O005 19.1(5) . . . . ?
C00U C00O C00Q O00A -160.1(3) . . . . ?
C00W S004 C00Y C00S -0.7(3) . . . . ?
C00W S004 C00Y C00T 176.7(3) . . . . ?
C00W C00R C00S O006 -180.0(3) . . . . ?
C00W C00R C00S C00Y -1.3(4) . . . . ?
C00X O008 C00R C00S -12.1(4) . . . . ?
C00X O008 C00R C00W 168.1(3) . . . . ?
C00Y S004 C00W C00R 0.0(3) . . . . ?
C00Y S004 C00W C00V -177.9(3) . . . . ?
C00Z C010 C012 O00G -2.8(6) . . . . ?
C00Z C010 C012 C00U 176.1(3) . . . . ?
C010 S003 C00O C00Q -176.9(3) . . . . ?
C010 S003 C00O C00U -0.9(3) . . . . ?
C011 O00G C012 C00U -17.9(5) . . . . ?
C011 O00G C012 C010 160.9(3) . . . . ?
C012 O00G C011 C016 46.4(4) . . . . ?
C013 O006 C00S C00R -18.9(4) . . . . ?
C013 O006 C00S C00Y 162.5(3) . . . . ?
C014 C015 O3 Ce1 22.1(4) . . . . ?
C014 C015 O3 C018 167.1(3) . . . . ?
C016 O007 C00U C00O 166.9(3) . . . . ?
C016 O007 C00U C012 -13.5(4) . . . . ?
C017 C018 O3 Ce1 -1.7(4) . . . . ?
C017 C018 O3 C015 -146.0(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 1.452
_oxdiff_exptl_absorpt_empirical_full_min 0.747
