# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2079580'
loop_
_audit_author_name
_audit_author_address
'wu tianhui'
;Tongji University
China
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce F2 I2 O6'
_chemical_formula_weight         527.92

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'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21

loop_
_symmetry_equiv_pos_as_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                   8.076(3)
_cell_length_b                   6.900(2)
_cell_length_c                   11.787(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     656.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    288(2)
_cell_measurement_reflns_used    8573
_cell_measurement_theta_min      3.0600
_cell_measurement_theta_max      27.2834

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    16.356
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.1169
_exptl_absorpt_correction_T_max  0.7356
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      288(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            15186
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0325
_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       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         30.68
_reflns_number_total             2011
_reflns_number_gt                2003
_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)+(0.0395P)²+1.3232P] 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       0.0362(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_number_reflns         2011
_refine_ls_number_parameters     101
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0597
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.053
_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 0.32436(4) 0.62016(4) 0.39636(3) 0.00557(10) Uani 1 1 d . . .
O1 O 0.3288(6) 0.8921(6) 0.7979(5) 0.0135(9) Uani 1 1 d . . .
I1 I 0.29845(4) 0.66464(5) 0.72412(4) 0.00704(10) Uani 1 1 d . . .
F1 F 0.5785(4) 0.7335(5) 0.4032(4) 0.0149(7) Uani 1 1 d . . .
O2 O 0.4977(6) 0.5628(7) 0.7510(4) 0.0195(9) Uani 1 1 d . . .
I2 I 0.42456(5) 0.12988(5) 0.54014(3) 0.00812(10) Uani 1 1 d . . .
F2 F 0.3087(4) 0.7638(6) 0.2388(4) 0.0179(8) Uani 1 1 d . . .
O3 O 0.3469(5) 0.7616(6) 0.5829(4) 0.0110(7) Uani 1 1 d . . .
O6 O 0.3372(5) 0.0266(7) 0.4139(4) 0.0134(8) Uani 1 1 d . . .
O5 O 0.6365(5) 0.0452(6) 0.5357(4) 0.0135(8) Uani 1 1 d U . .
O4 O 0.4626(6) 0.3738(6) 0.4901(5) 0.0154(10) 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 0.00304(14) 0.00700(15) 0.00667(15) 0.00066(10) -0.00047(11) 0.00016(9)
O1 0.014(2) 0.012(2) 0.015(2) -0.0077(16) -0.0022(16) 0.0002(14)
I1 0.00696(15) 0.00756(15) 0.00659(17) 0.00030(14) -0.00010(12) -0.00038(10)
F1 0.0059(13) 0.0132(16) 0.026(2) -0.0027(15) 0.0043(12) -0.0041(11)
O2 0.013(2) 0.026(2) 0.019(2) 0.0015(19) 0.0000(16) 0.0121(18)
I2 0.00735(17) 0.00899(16) 0.00801(19) 0.00076(12) 0.00204(12) 0.00249(10)
F2 0.0272(19) 0.0145(18) 0.012(2) 0.0028(15) 0.0019(13) 0.0004(13)
O3 0.0153(18) 0.0088(17) 0.0089(16) -0.0004(15) 0.0023(15) -0.0054(15)
O6 0.0108(17) 0.015(2) 0.014(2) 0.0007(17) -0.0018(15) 0.0025(16)
O5 0.0091(17) 0.0159(19) 0.0154(18) -0.0056(17) -0.0031(15) 0.0094(15)
O4 0.012(2) 0.0088(19) 0.025(3) 0.0067(16) -0.0030(19) 0.0023(13)

_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 F2 2.109(4) . ?
Ce1 F1 2.198(3) . ?
Ce1 F1 2.229(3) 3_465 ?
Ce1 O1 2.314(5) 4_544 ?
Ce1 O4 2.314(4) . ?
Ce1 O3 2.413(5) . ?
Ce1 O5 2.510(4) 3_455 ?
Ce1 O2 2.568(4) 2_664 ?
Ce1 O6 2.814(5) 1_565 ?
O1 I1 1.811(4) . ?
O1 Ce1 2.314(5) 4 ?
I1 O2 1.784(4) . ?
I1 O3 1.836(4) . ?
F1 Ce1 2.229(3) 3_565 ?
O2 Ce1 2.568(4) 2_665 ?
I2 O6 1.794(5) . ?
I2 O4 1.810(4) . ?
I2 O5 1.809(4) . ?
O6 Ce1 2.814(5) 1_545 ?
O5 Ce1 2.510(4) 3 ?

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
F2 Ce1 F1 85.49(15) . . ?
F2 Ce1 F1 76.44(15) . 3_465 ?
F1 Ce1 F1 132.01(3) . 3_465 ?
F2 Ce1 O1 81.14(17) . 4_544 ?
F1 Ce1 O1 139.46(16) . 4_544 ?
F1 Ce1 O1 81.37(15) 3_465 4_544 ?
F2 Ce1 O4 142.62(18) . . ?
F1 Ce1 O4 78.08(16) . . ?
F1 Ce1 O4 138.15(17) 3_465 . ?
O1 Ce1 O4 89.87(17) 4_544 . ?
F2 Ce1 O3 128.10(15) . . ?
F1 Ce1 O3 75.63(15) . . ?
F1 Ce1 O3 81.43(15) 3_465 . ?
O1 Ce1 O3 140.58(16) 4_544 . ?
O4 Ce1 O3 79.95(18) . . ?
F2 Ce1 O5 138.88(14) . 3_455 ?
F1 Ce1 O5 134.60(15) . 3_455 ?
F1 Ce1 O5 69.12(15) 3_465 3_455 ?
O1 Ce1 O5 72.28(17) 4_544 3_455 ?
O4 Ce1 O5 69.23(16) . 3_455 ?
O3 Ce1 O5 68.49(14) . 3_455 ?
F2 Ce1 O2 71.17(15) . 2_664 ?
F1 Ce1 O2 71.16(16) . 2_664 ?
F1 Ce1 O2 138.20(15) 3_465 2_664 ?
O1 Ce1 O2 68.30(17) 4_544 2_664 ?
O4 Ce1 O2 71.79(18) . 2_664 ?
O3 Ce1 O2 139.88(15) . 2_664 ?
O5 Ce1 O2 123.45(16) 3_455 2_664 ?
F2 Ce1 O6 66.33(15) . 1_565 ?
F1 Ce1 O6 66.94(13) . 1_565 ?
F1 Ce1 O6 65.09(13) 3_465 1_565 ?
O1 Ce1 O6 137.25(14) 4_544 1_565 ?
O4 Ce1 O6 132.78(16) . 1_565 ?
O3 Ce1 O6 61.78(14) . 1_565 ?
O5 Ce1 O6 115.29(15) 3_455 1_565 ?
O2 Ce1 O6 121.23(15) 2_664 1_565 ?
I1 O1 Ce1 139.3(2) . 4 ?
O2 I1 O1 97.7(2) . . ?
O2 I1 O3 96.4(2) . . ?
O1 I1 O3 95.2(2) . . ?
Ce1 F1 Ce1 172.6(2) . 3_565 ?
I1 O2 Ce1 144.8(3) . 2_665 ?
O6 I2 O4 99.5(2) . . ?
O6 I2 O5 102.70(19) . . ?
O4 I2 O5 97.5(2) . . ?
I1 O3 Ce1 131.5(2) . . ?
I2 O6 Ce1 118.1(2) . 1_545 ?
I2 O5 Ce1 137.5(2) . 3 ?
I2 O4 Ce1 139.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.68
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.793
_refine_diff_density_min         -2.114
_refine_diff_density_rms         0.299
####################################################################### 
# 
# 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 2079581'
loop_
_audit_author_name
_audit_author_address
'wu tianhui'
;Tongji University
China
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce I4 O12 P0'
_chemical_formula_weight         839.72

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'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'x, x-y, z+1/2'
'-x+y, y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'

_cell_length_a                   21.9556(3)
_cell_length_b                   21.9556(3)
_cell_length_c                   12.9905(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5423.09(16)
_cell_formula_units_Z            18
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      3.2143
_cell_measurement_theta_max      27.0770

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6588
_exptl_absorpt_coefficient_mu    14.076
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.3947
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      290(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            21720
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         27.08
_reflns_number_total             2667
_reflns_number_gt                2638
_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)+(0.0361P)²+115.5297P] 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   0.00(3)
_refine_ls_number_reflns         2667
_refine_ls_number_parameters     155
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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 -0.53193(2) 0.16810(2) 0.32859(3) 0.01218(10) Uani 1 1 d . . .
I1 I -0.59194(3) 0.21705(3) 0.56774(4) 0.01727(12) Uani 1 1 d . . .
I2 I -0.37050(3) 0.15345(3) 0.38222(4) 0.02121(13) Uani 1 1 d . . .
I3 I -0.50422(3) 0.04300(3) 0.14028(4) 0.01342(11) Uani 1 1 d . . .
I4 I -0.69501(3) 0.00363(3) 0.20529(4) 0.01439(11) Uani 1 1 d . . .
O1 O -0.5410(3) 0.1829(4) 0.5068(5) 0.0200(13) Uani 1 1 d . . .
O2 O -0.5368(7) 0.2400(7) 0.6810(7) 0.070(4) Uani 1 1 d . . .
O3 O -0.6644(5) 0.1353(4) 0.6062(8) 0.047(2) Uani 1 1 d . . .
O4 O -0.4288(4) 0.1884(4) 0.4062(6) 0.0314(17) Uani 1 1 d . . .
O5 O -0.4731(4) 0.2906(4) 0.3583(6) 0.0324(17) Uani 1 1 d . . .
O6 O -0.3527(4) 0.1421(4) 0.5143(6) 0.0312(17) Uani 1 1 d . . .
O7 O -0.4940(4) 0.0925(4) 0.2572(5) 0.0258(15) Uani 1 1 d . . .
O8 O -0.4143(4) 0.0832(4) 0.1061(7) 0.0320(17) Uani 1 1 d . . .
O9 O -0.6319(3) 0.1782(4) 0.3716(5) 0.0238(14) Uani 1 1 d . . .
O10 O -0.6182(3) 0.0912(3) 0.2033(4) 0.0181(12) Uani 1 1 d . . .
O11 O -0.6040(4) 0.0547(3) 0.4073(5) 0.0237(14) Uani 1 1 d . . .
O12 O -0.6506(4) -0.0449(4) 0.1845(6) 0.0336(18) 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 0.0133(2) 0.0132(2) 0.01155(19) -0.00204(16) -0.00193(16) 0.00772(18)
I1 0.0256(3) 0.0221(3) 0.0113(2) 0.00106(19) 0.0023(2) 0.0173(2)
I2 0.0145(3) 0.0281(3) 0.0240(3) -0.0089(2) -0.0057(2) 0.0129(2)
I3 0.0150(2) 0.0134(2) 0.0138(2) -0.00109(18) -0.00035(19) 0.00864(19)
I4 0.0132(2) 0.0108(2) 0.0163(2) 0.00027(18) 0.00055(19) 0.00377(19)
O1 0.026(3) 0.031(4) 0.013(3) -0.003(3) 0.002(2) 0.022(3)
O2 0.113(9) 0.128(11) 0.034(5) -0.037(6) -0.036(6) 0.109(9)
O3 0.040(5) 0.035(4) 0.075(6) 0.037(4) 0.042(5) 0.025(4)
O4 0.018(3) 0.043(4) 0.039(4) -0.021(3) -0.011(3) 0.020(3)
O5 0.037(4) 0.017(3) 0.030(4) -0.005(3) -0.002(3) 0.004(3)
O6 0.022(4) 0.034(4) 0.036(4) 0.007(3) -0.001(3) 0.012(3)
O7 0.032(4) 0.034(4) 0.020(3) -0.015(3) -0.011(3) 0.023(3)
O8 0.019(3) 0.024(3) 0.051(5) 0.007(3) 0.010(3) 0.009(3)
O9 0.015(3) 0.031(4) 0.031(3) -0.009(3) -0.008(3) 0.016(3)
O10 0.023(3) 0.014(3) 0.010(3) 0.001(2) -0.001(2) 0.004(3)
O11 0.043(4) 0.013(3) 0.012(3) 0.005(2) 0.001(3) 0.012(3)
O12 0.029(4) 0.018(3) 0.056(5) 0.000(3) 0.002(4) 0.014(3)

_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 O4 2.309(7) . ?
Ce1 O2 2.298(9) 5_564 ?
Ce1 O1 2.360(6) . ?
Ce1 O5 2.361(7) . ?
Ce1 O7 2.385(7) . ?
Ce1 O9 2.381(6) . ?
Ce1 O11 2.410(6) . ?
Ce1 O10 2.427(6) . ?
I1 O3 1.774(8) . ?
I1 O2 1.809(9) . ?
I1 O1 1.810(6) . ?
I2 O6 1.805(7) . ?
I2 O5 1.815(8) 2_565 ?
I2 O4 1.818(7) . ?
I3 O8 1.770(7) . ?
I3 O7 1.815(6) . ?
I3 O9 1.836(6) 10_444 ?
I4 O12 1.787(7) . ?
I4 O10 1.816(6) . ?
I4 O11 1.819(6) 14_454 ?
O2 Ce1 2.298(9) 5_565 ?
O5 I2 1.815(8) 3_455 ?
O9 I3 1.836(6) 16_444 ?
O11 I4 1.820(6) 9_345 ?

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
O4 Ce1 O2 124.2(4) . 5_564 ?
O4 Ce1 O1 71.8(2) . . ?
O2 Ce1 O1 135.8(4) 5_564 . ?
O4 Ce1 O5 77.5(3) . . ?
O2 Ce1 O5 71.3(3) 5_564 . ?
O1 Ce1 O5 73.6(3) . . ?
O4 Ce1 O7 69.8(2) . . ?
O2 Ce1 O7 99.5(4) 5_564 . ?
O1 Ce1 O7 124.1(2) . . ?
O5 Ce1 O7 132.3(3) . . ?
O4 Ce1 O9 137.8(2) . . ?
O2 Ce1 O9 81.9(4) 5_564 . ?
O1 Ce1 O9 67.2(2) . . ?
O5 Ce1 O9 81.9(3) . . ?
O7 Ce1 O9 144.6(2) . . ?
O4 Ce1 O11 95.0(3) . . ?
O2 Ce1 O11 135.9(3) 5_564 . ?
O1 Ce1 O11 70.7(2) . . ?
O5 Ce1 O11 144.1(2) . . ?
O7 Ce1 O11 73.9(3) . . ?
O9 Ce1 O11 80.6(3) . . ?
O4 Ce1 O10 140.9(2) . . ?
O2 Ce1 O10 65.2(3) 5_564 . ?
O1 Ce1 O10 131.6(2) . . ?
O5 Ce1 O10 134.0(2) . . ?
O7 Ce1 O10 71.2(2) . . ?
O9 Ce1 O10 77.7(2) . . ?
O11 Ce1 O10 71.6(2) . . ?
O3 I1 O2 100.9(6) . . ?
O3 I1 O1 97.6(3) . . ?
O2 I1 O1 90.3(3) . . ?
O6 I2 O5 97.7(3) . 2_565 ?
O6 I2 O4 98.2(3) . . ?
O5 I2 O4 98.0(4) 2_565 . ?
O8 I3 O7 97.9(4) . . ?
O8 I3 O9 97.8(3) . 10_444 ?
O7 I3 O9 95.8(3) . 10_444 ?
O12 I4 O10 97.7(3) . . ?
O12 I4 O11 99.9(4) . 14_454 ?
O10 I4 O11 94.7(3) . 14_454 ?
I1 O1 Ce1 126.7(3) . . ?
I1 O2 Ce1 132.2(5) . 5_565 ?
I2 O4 Ce1 132.3(4) . . ?
I2 O5 Ce1 150.0(4) 3_455 . ?
I3 O7 Ce1 139.5(4) . . ?
I3 O9 Ce1 138.1(4) 16_444 . ?
I4 O10 Ce1 135.7(3) . . ?
I4 O11 Ce1 132.3(3) 9_345 . ?

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
O3 I1 O1 Ce1 101.1(5) . . . . ?
O2 I1 O1 Ce1 -157.9(6) . . . . ?
O4 Ce1 O1 I1 151.0(5) . . . . ?
O2 Ce1 O1 I1 30.3(7) 5_564 . . . ?
O5 Ce1 O1 I1 69.0(4) . . . . ?
O7 Ce1 O1 I1 -160.5(4) . . . . ?
O9 Ce1 O1 I1 -19.0(4) . . . . ?
O11 Ce1 O1 I1 -106.7(5) . . . . ?
O10 Ce1 O1 I1 -65.9(5) . . . . ?
O3 I1 O2 Ce1 -88.4(10) . . . 5_565 ?
O1 I1 O2 Ce1 173.9(10) . . . 5_565 ?
O6 I2 O4 Ce1 -138.9(6) . . . . ?
O5 I2 O4 Ce1 122.1(6) 2_565 . . . ?
O2 Ce1 O4 I2 -83.3(7) 5_564 . . . ?
O1 Ce1 O4 I2 143.2(7) . . . . ?
O5 Ce1 O4 I2 -140.2(6) . . . . ?
O7 Ce1 O4 I2 4.6(5) . . . . ?
O9 Ce1 O4 I2 157.0(4) . . . . ?
O11 Ce1 O4 I2 75.4(6) . . . . ?
O10 Ce1 O4 I2 8.5(9) . . . . ?
O4 Ce1 O5 I2 -151.9(9) . . . 3_455 ?
O2 Ce1 O5 I2 75.1(9) 5_564 . . 3_455 ?
O1 Ce1 O5 I2 -77.5(8) . . . 3_455 ?
O7 Ce1 O5 I2 161.0(7) . . . 3_455 ?
O9 Ce1 O5 I2 -9.0(8) . . . 3_455 ?
O11 Ce1 O5 I2 -70.7(10) . . . 3_455 ?
O10 Ce1 O5 I2 55.2(10) . . . 3_455 ?
O8 I3 O7 Ce1 121.5(6) . . . . ?
O9 I3 O7 Ce1 -139.7(6) 10_444 . . . ?
O4 Ce1 O7 I3 -156.7(7) . . . . ?
O2 Ce1 O7 I3 -33.6(7) 5_564 . . . ?
O1 Ce1 O7 I3 154.0(5) . . . . ?
O5 Ce1 O7 I3 -107.0(6) . . . . ?
O9 Ce1 O7 I3 55.8(8) . . . . ?
O11 Ce1 O7 I3 101.6(6) . . . . ?
O10 Ce1 O7 I3 26.0(6) . . . . ?
O4 Ce1 O9 I3 172.0(5) . . . 16_444 ?
O2 Ce1 O9 I3 38.6(6) 5_564 . . 16_444 ?
O1 Ce1 O9 I3 -173.7(7) . . . 16_444 ?
O5 Ce1 O9 I3 110.7(6) . . . 16_444 ?
O7 Ce1 O9 I3 -56.5(8) . . . 16_444 ?
O11 Ce1 O9 I3 -100.8(6) . . . 16_444 ?
O10 Ce1 O9 I3 -27.7(5) . . . 16_444 ?
O12 I4 O10 Ce1 -86.0(5) . . . . ?
O11 I4 O10 Ce1 173.3(5) 14_454 . . . ?
O4 Ce1 O10 I4 82.8(6) . . . . ?
O2 Ce1 O10 I4 -162.8(7) 5_564 . . . ?
O1 Ce1 O10 I4 -32.5(6) . . . . ?
O5 Ce1 O10 I4 -142.0(4) . . . . ?
O7 Ce1 O10 I4 86.7(5) . . . . ?
O9 Ce1 O10 I4 -76.1(5) . . . . ?
O11 Ce1 O10 I4 8.0(5) . . . . ?
O4 Ce1 O11 I4 71.4(5) . . . 9_345 ?
O2 Ce1 O11 I4 -134.2(6) 5_564 . . 9_345 ?
O1 Ce1 O11 I4 2.7(5) . . . 9_345 ?
O5 Ce1 O11 I4 -4.3(8) . . . 9_345 ?
O7 Ce1 O11 I4 138.6(6) . . . 9_345 ?
O9 Ce1 O11 I4 -66.3(5) . . . 9_345 ?
O10 Ce1 O11 I4 -146.3(6) . . . 9_345 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.08
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.666
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.220
