# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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 2179763'
loop_
_audit_author_name
_audit_author_address
'wu tianhui'
;Tongji University
China
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H4 Ce2 F2 O14 S3'
_chemical_formula_weight         642.48

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   21.8658(8)
_cell_length_b                   6.5623(2)
_cell_length_c                   8.2248(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1180.18(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4477
_cell_measurement_theta_min      3.0995
_cell_measurement_theta_max      27.1053

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    8.255
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.4938
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       'w scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6598
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         27.11
_reflns_number_total             1302
_reflns_number_gt                1232
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1302
_refine_ls_number_parameters     96
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0587
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   2.259
_refine_ls_restrained_S_all      2.259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce -0.144433(10) -0.38580(3) 0.24276(2) 0.00634(10) Uani 1 1 d . . .
S1 S -0.19364(4) -0.11349(13) 0.60609(11) 0.0066(2) Uani 1 1 d . . .
S2 S 0.0000 -0.6574(2) 0.2500 0.0129(3) Uani 1 2 d S . .
F1 F -0.13586(11) -0.4572(4) -0.0229(3) 0.0150(5) Uani 1 1 d . . .
O1 O -0.19863(12) -0.1894(4) 0.4387(3) 0.0119(6) Uani 1 1 d . . .
O1W O -0.07109(14) -0.1581(5) 0.3597(4) 0.0236(7) Uani 1 1 d . . .
H1 H -0.0780 -0.0356 0.3554 0.035 Uiso 1 1 d R . .
H2 H -0.0413 -0.1926 0.4133 0.035 Uiso 1 1 d R . .
O2 O -0.15980(13) 0.0810(4) 0.6074(3) 0.0133(6) Uani 1 1 d . . .
O3 O -0.16160(13) -0.2582(4) 0.7104(3) 0.0128(6) Uani 1 1 d . . .
O4 O -0.25556(12) -0.0761(4) 0.6693(3) 0.0138(6) Uani 1 1 d . . .
O5 O -0.05197(13) -0.5196(5) 0.2104(4) 0.0202(7) Uani 1 1 d . . .
O6 O 0.01464(15) -0.7780(5) 0.1080(4) 0.0285(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ce1 0.00684(15) 0.00654(15) 0.00562(15) -0.00001(7) -0.00051(7) 0.00042(8)
S1 0.0061(4) 0.0052(4) 0.0085(5) -0.0009(3) 0.0007(3) 0.0001(4)
S2 0.0077(7) 0.0095(7) 0.0215(8) 0.000 -0.0014(5) 0.000
F1 0.0250(13) 0.0104(11) 0.0095(12) -0.0009(9) 0.0014(9) -0.0018(11)
O1 0.0144(13) 0.0124(14) 0.0088(14) -0.0024(11) -0.0008(10) 0.0012(12)
O1W 0.0201(16) 0.0164(15) 0.0341(19) -0.0016(14) -0.0086(13) -0.0038(14)
O2 0.0154(14) 0.0079(13) 0.0165(15) -0.0007(11) 0.0038(11) -0.0036(12)
O3 0.0173(14) 0.0092(13) 0.0120(13) -0.0002(12) -0.0064(12) 0.0020(13)
O4 0.0105(14) 0.0152(14) 0.0157(15) -0.0024(12) 0.0043(11) 0.0011(12)
O5 0.0087(14) 0.0216(17) 0.0303(17) 0.0047(14) -0.0006(12) 0.0037(13)
O6 0.0312(17) 0.0220(18) 0.032(2) -0.0105(15) -0.0040(15) 0.0062(16)

_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 F1 2.194(2) 8_546 ?
Ce1 O5 2.220(3) . ?
Ce1 F1 2.242(2) . ?
Ce1 O4 2.282(3) 2_444 ?
Ce1 O2 2.314(3) 8 ?
Ce1 O1 2.379(3) . ?
Ce1 O3 2.381(3) 8_545 ?
Ce1 O1W 2.394(3) . ?
S1 O3 1.459(3) . ?
S1 O1 1.468(3) . ?
S1 O4 1.471(3) . ?
S1 O2 1.475(3) . ?
S2 O6 1.447(3) 4 ?
S2 O6 1.447(3) . ?
S2 O5 1.488(3) . ?
S2 O5 1.488(3) 4 ?
F1 Ce1 2.194(2) 8_545 ?
O1W H1 0.8186 . ?
O1W H2 0.8194 . ?
O2 Ce1 2.314(3) 8_556 ?
O3 Ce1 2.381(3) 8_546 ?
O4 Ce1 2.282(3) 2_445 ?

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
F1 Ce1 O5 80.90(10) 8_546 . ?
F1 Ce1 F1 138.66(3) 8_546 . ?
O5 Ce1 F1 74.00(10) . . ?
F1 Ce1 O4 105.26(9) 8_546 2_444 ?
O5 Ce1 O4 142.88(11) . 2_444 ?
F1 Ce1 O4 78.42(10) . 2_444 ?
F1 Ce1 O2 147.28(9) 8_546 8 ?
O5 Ce1 O2 114.60(11) . 8 ?
F1 Ce1 O2 73.97(9) . 8 ?
O4 Ce1 O2 80.10(10) 2_444 8 ?
F1 Ce1 O1 72.66(9) 8_546 . ?
O5 Ce1 O1 138.50(10) . . ?
F1 Ce1 O1 144.56(9) . . ?
O4 Ce1 O1 76.20(10) 2_444 . ?
O2 Ce1 O1 77.61(9) 8 . ?
F1 Ce1 O3 69.57(9) 8_546 8_545 ?
O5 Ce1 O3 75.06(11) . 8_545 ?
F1 Ce1 O3 72.50(9) . 8_545 ?
O4 Ce1 O3 73.25(10) 2_444 8_545 ?
O2 Ce1 O3 140.49(10) 8 8_545 ?
O1 Ce1 O3 121.91(10) . 8_545 ?
F1 Ce1 O1W 83.28(10) 8_546 . ?
O5 Ce1 O1W 71.64(11) . . ?
F1 Ce1 O1W 117.76(10) . . ?
O4 Ce1 O1W 144.75(10) 2_444 . ?
O2 Ce1 O1W 75.58(10) 8 . ?
O1 Ce1 O1W 73.95(10) . . ?
O3 Ce1 O1W 139.74(10) 8_545 . ?
O3 S1 O1 111.48(16) . . ?
O3 S1 O4 110.05(17) . . ?
O1 S1 O4 108.63(16) . . ?
O3 S1 O2 108.55(17) . . ?
O1 S1 O2 109.73(16) . . ?
O4 S1 O2 108.36(16) . . ?
O6 S2 O6 113.7(3) 4 . ?
O6 S2 O5 109.90(18) 4 . ?
O6 S2 O5 108.92(18) . . ?
O6 S2 O5 108.92(18) 4 4 ?
O6 S2 O5 109.90(18) . 4 ?
O5 S2 O5 105.2(3) . 4 ?
Ce1 F1 Ce1 161.28(12) 8_545 . ?
S1 O1 Ce1 141.43(16) . . ?
Ce1 O1W H1 118.1 . . ?
Ce1 O1W H2 125.3 . . ?
H1 O1W H2 116.2 . . ?
S1 O2 Ce1 145.50(17) . 8_556 ?
S1 O3 Ce1 141.27(17) . 8_546 ?
S1 O4 Ce1 163.18(18) . 2_445 ?
S2 O5 Ce1 155.4(2) . . ?

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
F1 Ce1 F1 Ce1 44.0(5) 8_546 . . 8_545 ?
O5 Ce1 F1 Ce1 98.9(4) . . . 8_545 ?
O4 Ce1 F1 Ce1 -56.0(4) 2_444 . . 8_545 ?
O2 Ce1 F1 Ce1 -138.9(4) 8 . . 8_545 ?
O1 Ce1 F1 Ce1 -100.9(4) . . . 8_545 ?
O3 Ce1 F1 Ce1 19.9(4) 8_545 . . 8_545 ?
O1W Ce1 F1 Ce1 157.5(4) . . . 8_545 ?
O3 S1 O1 Ce1 -34.2(3) . . . . ?
O4 S1 O1 Ce1 -155.6(2) . . . . ?
O2 S1 O1 Ce1 86.1(3) . . . . ?
F1 Ce1 O1 S1 42.6(3) 8_546 . . . ?
O5 Ce1 O1 S1 -10.3(4) . . . . ?
F1 Ce1 O1 S1 -160.8(2) . . . . ?
O4 Ce1 O1 S1 153.8(3) 2_444 . . . ?
O2 Ce1 O1 S1 -123.5(3) 8 . . . ?
O3 Ce1 O1 S1 93.9(3) 8_545 . . . ?
O1W Ce1 O1 S1 -45.2(3) . . . . ?
O3 S1 O2 Ce1 -84.4(3) . . . 8_556 ?
O1 S1 O2 Ce1 153.5(3) . . . 8_556 ?
O4 S1 O2 Ce1 35.1(4) . . . 8_556 ?
O1 S1 O3 Ce1 -30.4(3) . . . 8_546 ?
O4 S1 O3 Ce1 90.2(3) . . . 8_546 ?
O2 S1 O3 Ce1 -151.4(3) . . . 8_546 ?
O3 S1 O4 Ce1 -69.5(7) . . . 2_445 ?
O1 S1 O4 Ce1 52.8(7) . . . 2_445 ?
O2 S1 O4 Ce1 171.9(6) . . . 2_445 ?
O6 S2 O5 Ce1 -1.2(6) 4 . . . ?
O6 S2 O5 Ce1 123.9(5) . . . . ?
O5 S2 O5 Ce1 -118.3(5) 4 . . . ?
F1 Ce1 O5 S2 13.8(5) 8_546 . . . ?
F1 Ce1 O5 S2 -133.1(5) . . . . ?
O4 Ce1 O5 S2 -89.5(5) 2_444 . . . ?
O2 Ce1 O5 S2 163.5(5) 8 . . . ?
O1 Ce1 O5 S2 64.2(6) . . . . ?
O3 Ce1 O5 S2 -57.4(5) 8_545 . . . ?
O1W Ce1 O5 S2 99.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.11
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.859
_refine_diff_density_min         -3.001
_refine_diff_density_rms         0.303

# start Validation Reply Form
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O3       ..O4       .       2.78 Ang.  
RESPONSE: O3 and O4 is the oxygen atom of [SO4] molecular.
There are no hydrogen bonds between them, and the distance between
them is reasonable.
;
_vrf_PLAT431_1                   
;
PROBLEM: Short Inter HL..A Contact  F1       ..O3       .       2.61 Ang.  
RESPONSE: O3 and O4 is the oxygen atom of [SO4] molecular.
There are no hydrogen bonds between them, and the distance between
them is reasonable.
;
# end Validation Reply Form

####################################################################### 
# 
# 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 2179764'
loop_
_audit_author_name
_audit_author_address
'wu tianhui'
;Tongji University
China
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce3 F4 O16 S4'
_chemical_formula_weight         880.60

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   12.0820(11)
_cell_length_b                   5.5974(5)
_cell_length_c                   10.7886(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.773(3)
_cell_angle_gamma                90.00
_cell_volume                     724.52(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    279(2)
_cell_measurement_reflns_used    6175
_cell_measurement_theta_min      3.3963
_cell_measurement_theta_max      27.0781

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             804
_exptl_absorpt_coefficient_mu    9.980
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.4384
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      279(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       'w scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6641
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         27.11
_reflns_number_total             1569
_reflns_number_gt                1557
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0454P)²+21.7236P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_number_reflns         1569
_refine_ls_number_parameters     124
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   0.793
_refine_ls_restrained_S_all      0.798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce -0.19916(3) 0.44595(5) -0.34176(3) 0.00521(10) Uani 1 1 d . . .
Ce2 Ce 0.0000 -0.30643(11) 0.0000 0.00452(11) Uani 1 2 d S . .
S1 S -0.26442(11) -0.0609(4) -0.14189(12) 0.0058(3) Uani 1 1 d . . .
S2 S 0.00176(11) -0.0529(4) -0.30900(12) 0.0085(3) Uani 1 1 d . . .
F1 F -0.2417(4) 0.1706(13) -0.4903(4) 0.0252(12) Uani 1 1 d . . .
F2 F -0.0889(3) 0.4917(7) -0.1552(4) 0.0126(9) Uani 1 1 d . . .
O1 O -0.2483(4) 0.1572(10) -0.2129(5) 0.0156(12) Uani 1 1 d . . .
O2 O -0.2755(4) -0.2637(11) -0.2298(5) 0.0162(12) Uani 1 1 d . . .
O3 O -0.1692(4) -0.0983(9) -0.0466(4) 0.0118(11) Uani 1 1 d . . .
O4 O -0.3674(3) -0.0387(11) -0.0841(4) 0.0129(9) Uani 1 1 d . . .
O5 O 0.0271(4) -0.0792(12) -0.1727(4) 0.0147(10) Uani 1 1 d . . .
O6 O -0.0446(4) 0.1863(16) -0.3395(5) 0.0207(11) Uani 1 1 d . . .
O7 O -0.3983(4) 0.4167(11) -0.3707(4) 0.0102(9) Uani 1 1 d . . .
O8 O -0.0763(5) 0.7585(10) -0.3558(5) 0.0202(13) Uani 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ce1 0.00664(15) 0.00414(15) 0.00437(15) -0.00019(13) -0.00131(10) 0.00052(13)
Ce2 0.00388(19) 0.0063(2) 0.00323(19) 0.000 -0.00028(14) 0.000
S1 0.0046(6) 0.0064(6) 0.0062(6) 0.0006(7) 0.0001(5) 0.0013(7)
S2 0.0049(6) 0.0143(7) 0.0062(6) 0.0030(8) 0.0003(5) -0.0018(8)
F1 0.026(2) 0.029(3) 0.0168(19) -0.015(2) -0.0132(16) 0.019(2)
F2 0.0134(19) 0.010(3) 0.0126(19) -0.0038(15) -0.0046(15) 0.0004(15)
O1 0.018(2) 0.010(3) 0.019(2) 0.008(2) 0.002(2) -0.003(2)
O2 0.011(2) 0.021(4) 0.015(2) -0.012(2) -0.0023(18) 0.003(2)
O3 0.011(2) 0.012(3) 0.011(2) -0.0031(18) -0.0038(18) 0.0032(18)
O4 0.008(2) 0.014(2) 0.018(2) -0.003(2) 0.0058(17) 0.001(2)
O5 0.014(2) 0.022(3) 0.008(2) 0.003(2) 0.0003(17) -0.004(2)
O6 0.015(2) 0.028(3) 0.019(2) -0.004(3) 0.0041(19) 0.008(3)
O7 0.0043(18) 0.015(3) 0.012(2) -0.002(2) 0.0016(16) 0.000(2)
O8 0.0200(15) 0.0215(16) 0.0188(15) 0.0019(9) 0.0016(10) -0.0048(9)

_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 F1 2.239(6) . ?
Ce1 F1 2.251(6) 4_454 ?
Ce1 O1 2.256(5) . ?
Ce1 O2 2.284(5) 1_565 ?
Ce1 F2 2.293(4) . ?
Ce1 O8 2.311(6) . ?
Ce1 O6 2.365(6) . ?
Ce1 O7 2.395(4) . ?
Ce2 F2 2.193(4) 1_545 ?
Ce2 F2 2.193(4) 2_545 ?
Ce2 O5 2.311(5) 2 ?
Ce2 O5 2.311(5) . ?
Ce2 O4 2.328(5) 4_445 ?
Ce2 O4 2.328(5) 3_545 ?
Ce2 O3 2.355(5) 2 ?
Ce2 O3 2.355(5) . ?
S1 O4 1.462(4) . ?
S1 O3 1.465(5) . ?
S1 O1 1.467(5) . ?
S1 O2 1.475(6) . ?
S2 O7 1.456(5) 3_545 ?
S2 O6 1.474(8) . ?
S2 O8 1.465(6) 1_545 ?
S2 O5 1.474(5) . ?
F1 Ce1 2.251(6) 4_444 ?
F2 Ce2 2.193(4) 1_565 ?
O2 Ce1 2.284(5) 1_545 ?
O4 Ce2 2.328(5) 3_455 ?
O7 S2 1.456(5) 3_455 ?
O8 S2 1.465(6) 1_565 ?

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
F1 Ce1 F1 77.54(3) . 4_454 ?
F1 Ce1 O1 83.9(2) . . ?
F1 Ce1 O1 144.50(18) 4_454 . ?
F1 Ce1 O2 142.72(17) . 1_565 ?
F1 Ce1 O2 85.3(2) 4_454 1_565 ?
O1 Ce1 O2 91.84(18) . 1_565 ?
F1 Ce1 F2 139.97(17) . . ?
F1 Ce1 F2 137.76(19) 4_454 . ?
O1 Ce1 F2 72.96(17) . . ?
O2 Ce1 F2 71.65(16) 1_565 . ?
F1 Ce1 O8 124.7(2) . . ?
F1 Ce1 O8 70.71(19) 4_454 . ?
O1 Ce1 O8 143.2(2) . . ?
O2 Ce1 O8 78.4(2) 1_565 . ?
F2 Ce1 O8 70.25(18) . . ?
F1 Ce1 O6 72.5(2) . . ?
F1 Ce1 O6 121.8(2) 4_454 . ?
O1 Ce1 O6 79.5(2) . . ?
O2 Ce1 O6 143.12(19) 1_565 . ?
F2 Ce1 O6 71.54(17) . . ?
O8 Ce1 O6 87.3(3) . . ?
F1 Ce1 O7 73.60(18) . . ?
F1 Ce1 O7 73.41(18) 4_454 . ?
O1 Ce1 O7 72.43(19) . . ?
O2 Ce1 O7 69.83(18) 1_565 . ?
F2 Ce1 O7 126.33(15) . . ?
O8 Ce1 O7 133.3(2) . . ?
O6 Ce1 O7 137.7(2) . . ?
F2 Ce2 F2 118.0(2) 1_545 2_545 ?
F2 Ce2 O5 142.72(16) 1_545 2 ?
F2 Ce2 O5 76.79(18) 2_545 2 ?
F2 Ce2 O5 76.79(18) 1_545 . ?
F2 Ce2 O5 142.72(16) 2_545 . ?
O5 Ce2 O5 113.2(3) 2 . ?
F2 Ce2 O4 73.26(17) 1_545 4_445 ?
F2 Ce2 O4 73.30(16) 2_545 4_445 ?
O5 Ce2 O4 79.86(19) 2 4_445 ?
O5 Ce2 O4 142.27(16) . 4_445 ?
F2 Ce2 O4 73.30(16) 1_545 3_545 ?
F2 Ce2 O4 73.26(17) 2_545 3_545 ?
O5 Ce2 O4 142.27(16) 2 3_545 ?
O5 Ce2 O4 79.86(19) . 3_545 ?
O4 Ce2 O4 112.1(3) 4_445 3_545 ?
F2 Ce2 O3 138.81(16) 1_545 2 ?
F2 Ce2 O3 75.94(16) 2_545 2 ?
O5 Ce2 O3 75.99(18) 2 2 ?
O5 Ce2 O3 72.40(17) . 2 ?
O4 Ce2 O3 144.38(16) 4_445 2 ?
O4 Ce2 O3 74.90(18) 3_545 2 ?
F2 Ce2 O3 75.94(16) 1_545 . ?
F2 Ce2 O3 138.81(16) 2_545 . ?
O5 Ce2 O3 72.40(17) 2 . ?
O5 Ce2 O3 75.99(18) . . ?
O4 Ce2 O3 74.90(18) 4_445 . ?
O4 Ce2 O3 144.38(16) 3_545 . ?
O3 Ce2 O3 120.7(2) 2 . ?
O4 S1 O3 110.5(3) . . ?
O4 S1 O1 108.9(3) . . ?
O3 S1 O1 110.1(3) . . ?
O4 S1 O2 108.8(3) . . ?
O3 S1 O2 110.2(3) . . ?
O1 S1 O2 108.2(3) . . ?
O7 S2 O6 108.5(3) 3_545 . ?
O7 S2 O8 107.1(4) 3_545 1_545 ?
O6 S2 O8 111.4(4) . 1_545 ?
O7 S2 O5 111.0(3) 3_545 . ?
O6 S2 O5 110.0(3) . . ?
O8 S2 O5 108.8(3) 1_545 . ?
Ce1 F1 Ce1 170.0(3) . 4_444 ?
Ce2 F2 Ce1 155.4(2) 1_565 . ?
S1 O1 Ce1 168.2(4) . . ?
S1 O2 Ce1 151.2(3) . 1_545 ?
S1 O3 Ce2 144.1(3) . . ?
S1 O4 Ce2 150.8(4) . 3_455 ?
S2 O5 Ce2 145.8(4) . . ?
S2 O6 Ce1 147.1(4) . . ?
S2 O7 Ce1 143.8(3) 3_455 . ?
S2 O8 Ce1 156.2(4) 1_565 . ?

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
F1 Ce1 F1 Ce1 -16.2(17) 4_454 . . 4_444 ?
O1 Ce1 F1 Ce1 133.4(18) . . . 4_444 ?
O2 Ce1 F1 Ce1 48(2) 1_565 . . 4_444 ?
F2 Ce1 F1 Ce1 -172.5(16) . . . 4_444 ?
O8 Ce1 F1 Ce1 -71.8(18) . . . 4_444 ?
O6 Ce1 F1 Ce1 -145.7(19) . . . 4_444 ?
O7 Ce1 F1 Ce1 60.0(18) . . . 4_444 ?
F1 Ce1 F2 Ce2 162.3(4) . . . 1_565 ?
F1 Ce1 F2 Ce2 18.1(6) 4_454 . . 1_565 ?
O1 Ce1 F2 Ce2 -140.3(5) . . . 1_565 ?
O2 Ce1 F2 Ce2 -42.4(5) 1_565 . . 1_565 ?
O8 Ce1 F2 Ce2 41.5(5) . . . 1_565 ?
O6 Ce1 F2 Ce2 135.4(5) . . . 1_565 ?
O7 Ce1 F2 Ce2 -88.4(5) . . . 1_565 ?
O4 S1 O1 Ce1 -161.9(17) . . . . ?
O3 S1 O1 Ce1 76.7(18) . . . . ?
O2 S1 O1 Ce1 -43.8(18) . . . . ?
F1 Ce1 O1 S1 51.0(17) . . . . ?
F1 Ce1 O1 S1 109.4(17) 4_454 . . . ?
O2 Ce1 O1 S1 -166.1(17) 1_565 . . . ?
F2 Ce1 O1 S1 -95.9(17) . . . . ?
O8 Ce1 O1 S1 -93.2(18) . . . . ?
O6 Ce1 O1 S1 -22.2(17) . . . . ?
O7 Ce1 O1 S1 125.7(18) . . . . ?
O4 S1 O2 Ce1 -157.3(7) . . . 1_545 ?
O3 S1 O2 Ce1 -36.0(9) . . . 1_545 ?
O1 S1 O2 Ce1 84.4(8) . . . 1_545 ?
O4 S1 O3 Ce2 141.4(5) . . . . ?
O1 S1 O3 Ce2 -98.2(6) . . . . ?
O2 S1 O3 Ce2 21.1(6) . . . . ?
F2 Ce2 O3 S1 -18.5(5) 1_545 . . . ?
F2 Ce2 O3 S1 -135.1(5) 2_545 . . . ?
O5 Ce2 O3 S1 -178.5(6) 2 . . . ?
O5 Ce2 O3 S1 61.1(5) . . . . ?
O4 Ce2 O3 S1 -94.6(5) 4_445 . . . ?
O4 Ce2 O3 S1 12.4(7) 3_545 . . . ?
O3 Ce2 O3 S1 120.4(6) 2 . . . ?
O3 S1 O4 Ce2 92.5(6) . . . 3_455 ?
O1 S1 O4 Ce2 -28.6(7) . . . 3_455 ?
O2 S1 O4 Ce2 -146.4(6) . . . 3_455 ?
O7 S2 O5 Ce2 -113.8(6) 3_545 . . . ?
O6 S2 O5 Ce2 126.1(6) . . . . ?
O8 S2 O5 Ce2 3.7(7) 1_545 . . . ?
F2 Ce2 O5 S2 2.9(6) 1_545 . . . ?
F2 Ce2 O5 S2 122.0(5) 2_545 . . . ?
O5 Ce2 O5 S2 -139.2(6) 2 . . . ?
O4 Ce2 O5 S2 -35.3(8) 4_445 . . . ?
O4 Ce2 O5 S2 77.9(6) 3_545 . . . ?
O3 Ce2 O5 S2 155.2(6) 2 . . . ?
O3 Ce2 O5 S2 -75.7(6) . . . . ?
O7 S2 O6 Ce1 164.9(5) 3_545 . . . ?
O8 S2 O6 Ce1 47.2(7) 1_545 . . . ?
O5 S2 O6 Ce1 -73.5(7) . . . . ?
F1 Ce1 O6 S2 -71.6(6) . . . . ?
F1 Ce1 O6 S2 -134.0(6) 4_454 . . . ?
O1 Ce1 O6 S2 15.2(6) . . . . ?
O2 Ce1 O6 S2 94.1(8) 1_565 . . . ?
F2 Ce1 O6 S2 90.6(6) . . . . ?
O8 Ce1 O6 S2 160.7(6) . . . . ?
O7 Ce1 O6 S2 -33.5(7) . . . . ?
F1 Ce1 O7 S2 152.6(7) . . . 3_455 ?
F1 Ce1 O7 S2 -125.8(7) 4_454 . . 3_455 ?
O1 Ce1 O7 S2 64.0(6) . . . 3_455 ?
O2 Ce1 O7 S2 -34.8(6) 1_565 . . 3_455 ?
F2 Ce1 O7 S2 11.9(7) . . . 3_455 ?
O8 Ce1 O7 S2 -84.9(7) . . . 3_455 ?
O6 Ce1 O7 S2 114.8(6) . . . 3_455 ?
F1 Ce1 O8 S2 -157.4(9) . . . 1_565 ?
F1 Ce1 O8 S2 143.9(10) 4_454 . . 1_565 ?
O1 Ce1 O8 S2 -22.4(12) . . . 1_565 ?
O2 Ce1 O8 S2 54.9(9) 1_565 . . 1_565 ?
F2 Ce1 O8 S2 -19.6(9) . . . 1_565 ?
O6 Ce1 O8 S2 -90.9(9) . . . 1_565 ?
O7 Ce1 O8 S2 102.2(9) . . . 1_565 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.11
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.367
_refine_diff_density_min         -2.569
_refine_diff_density_rms         0.256


