# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1947665'
loop_
_audit_author_name
_audit_author_address
'Hong-Xin Tang'
;State Key Laboratory of Structural Chemistry,  Fujian Institute of Research on the Structure of Matt
China
;
_audit_update_record             
;
2019-08-17 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ce9 I36 K3 O108'
_chemical_formula_sum            'Ce9 I36 K3 O108'
_chemical_formula_weight         7674.78

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.1079(13)
_cell_length_b                   22.1079(13)
_cell_length_c                   13.2561(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5611.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7810
_cell_measurement_theta_min      1.8423
_cell_measurement_theta_max      33.3107

_exptl_crystal_description       Block
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.543
_exptl_crystal_F_000             6702
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    13.717
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5219
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Graphite Monochromator'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            15137
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.192
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             2796
_reflns_number_gt                2771
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.965

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+688.3273P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1269 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2796
_refine_ls_number_parameters     157
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1217
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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_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 -0.49872(8) -0.63200(7) -0.17032(9) 0.0190(3) Uani 1 1 d . . . . .
I1 I -0.44732(8) -0.52247(8) -0.41001(11) 0.0194(3) Uani 1 1 d . . . . .
I3 I -0.66310(8) -0.63374(8) -0.04576(13) 0.0209(3) Uani 1 1 d . . . . .
I2 I -0.62241(8) -0.78445(8) 0.01804(12) 0.0195(3) Uani 1 1 d . . . . .
I4 I -0.29355(11) -0.48381(12) -0.22578(17) 0.0385(5) Uani 1 1 d . . . . .
O8 O -0.5685(12) -0.7444(11) -0.0960(18) 0.039(5) Uani 1 1 d . . . . .
O3 O -0.4823(12) -0.6063(11) -0.3456(14) 0.032(5) Uani 1 1 d . . . . .
O7 O -0.5822(11) -0.8326(11) 0.0567(19) 0.037(5) Uani 1 1 d . . . . .
O2 O -0.4236(17) -0.5567(12) -0.5187(18) 0.050(7) Uani 1 1 d . . . . .
O4 O -0.6614(13) -0.6069(13) 0.0836(16) 0.037(5) Uani 1 1 d . . . . .
O1 O -0.5277(11) -0.5327(12) -0.457(2) 0.039(5) Uani 1 1 d . . . . .
O9 O -0.7000(11) -0.8545(10) -0.0463(16) 0.031(4) Uani 1 1 d . . . . .
O12 O -0.3730(13) -0.5623(18) -0.195(2) 0.057(8) Uani 1 1 d . . . . .
O6 O -0.5780(10) -0.6255(10) -0.0451(15) 0.025(4) Uani 1 1 d . . . . .
O11 O -0.2381(11) -0.5217(14) -0.248(2) 0.047(6) Uani 1 1 d . . . . .
O5 O -0.7130(11) -0.7257(13) -0.028(2) 0.046(6) Uani 1 1 d . . . . .
O10 O -0.3130(12) -0.4784(15) -0.354(2) 0.049(6) Uani 1 1 d . . . . .
K1 K -0.3333 -0.6667 -0.1517(8) 0.0212(18) Uani 1 3 d S T 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 O2 2.36(2) 6_445 ?
Ce1 O11 2.37(2) 2_445 ?
Ce1 O3 2.376(19) . ?
Ce1 O8 2.39(2) . ?
Ce1 O9 2.41(2) 10_454 ?
Ce1 O12 2.43(3) . ?
Ce1 O4 2.44(2) 15_434 ?
Ce1 O6 2.470(18) . ?
Ce1 K1 4.1010(16) . ?
I1 O1 1.79(2) . ?
I1 O2 1.82(2) . ?
I1 O3 1.82(2) . ?
I3 O5 1.78(2) . ?
I3 O6 1.797(19) . ?
I3 O4 1.81(2) . ?
I2 O7 1.77(2) . ?
I2 O9 1.847(19) . ?
I2 O8 1.85(2) . ?
I4 O10 1.77(3) . ?
I4 O12 1.79(3) . ?
I4 O11 1.82(2) . ?
I4 K1 3.811(4) . ?
O2 Ce1 2.36(2) 6_444 ?
O4 Ce1 2.44(2) 8_345 ?
O9 Ce1 2.41(2) 16_444 ?
O12 K1 2.91(3) . ?
O11 Ce1 2.37(2) 3_545 ?
O11 K1 3.10(3) . ?
K1 O12 2.91(3) 3_545 ?
K1 O12 2.91(3) 2_445 ?
K1 O11 3.10(3) 3_545 ?
K1 O11 3.10(3) 2_445 ?
K1 I4 3.811(4) 3_545 ?
K1 I4 3.811(4) 2_445 ?
K1 Ce1 4.1009(16) 2_445 ?
K1 Ce1 4.1009(16) 3_545 ?

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
O2 Ce1 O11 122.0(10) 6_445 2_445 ?
O2 Ce1 O3 137.1(9) 6_445 . ?
O11 Ce1 O3 72.2(8) 2_445 . ?
O2 Ce1 O8 95.0(10) 6_445 . ?
O11 Ce1 O8 68.8(8) 2_445 . ?
O3 Ce1 O8 126.5(8) . . ?
O2 Ce1 O9 84.7(9) 6_445 10_454 ?
O11 Ce1 O9 137.7(8) 2_445 10_454 ?
O3 Ce1 O9 66.5(7) . 10_454 ?
O8 Ce1 O9 147.2(8) . 10_454 ?
O2 Ce1 O12 69.6(9) 6_445 . ?
O11 Ce1 O12 80.4(10) 2_445 . ?
O3 Ce1 O12 74.2(8) . . ?
O8 Ce1 O12 130.8(9) . . ?
O9 Ce1 O12 79.8(9) 10_454 . ?
O2 Ce1 O4 136.8(8) 6_445 15_434 ?
O11 Ce1 O4 95.3(9) 2_445 15_434 ?
O3 Ce1 O4 70.8(8) . 15_434 ?
O8 Ce1 O4 77.8(9) . 15_434 ?
O9 Ce1 O4 80.1(8) 10_454 15_434 ?
O12 Ce1 O4 144.4(8) . 15_434 ?
O2 Ce1 O6 66.1(7) 6_445 . ?
O11 Ce1 O6 139.5(7) 2_445 . ?
O3 Ce1 O6 132.2(7) . . ?
O8 Ce1 O6 71.0(7) . . ?
O9 Ce1 O6 79.1(7) 10_454 . ?
O12 Ce1 O6 132.2(9) . . ?
O4 Ce1 O6 71.4(7) 15_434 . ?
O2 Ce1 K1 76.5(6) 6_445 . ?
O11 Ce1 K1 48.7(7) 2_445 . ?
O3 Ce1 K1 93.4(6) . . ?
O8 Ce1 K1 87.3(6) . . ?
O9 Ce1 K1 124.0(5) 10_454 . ?
O12 Ce1 K1 44.2(7) . . ?
O4 Ce1 K1 144.0(6) 15_434 . ?
O6 Ce1 K1 134.1(5) . . ?
O1 I1 O2 98.2(14) . . ?
O1 I1 O3 98.4(10) . . ?
O2 I1 O3 90.7(9) . . ?
O5 I3 O6 97.8(9) . . ?
O5 I3 O4 98.7(12) . . ?
O6 I3 O4 96.5(10) . . ?
O7 I2 O9 99.5(10) . . ?
O7 I2 O8 97.3(11) . . ?
O9 I2 O8 97.4(10) . . ?
O10 I4 O12 97.5(12) . . ?
O10 I4 O11 96.7(12) . . ?
O12 I4 O11 98.7(12) . . ?
O10 I4 K1 112.6(10) . . ?
O12 I4 K1 47.1(8) . . ?
O11 I4 K1 53.6(9) . . ?
I2 O8 Ce1 139.5(12) . . ?
I1 O3 Ce1 129.6(10) . . ?
I1 O2 Ce1 130.0(11) . 6_444 ?
I3 O4 Ce1 132.2(12) . 8_345 ?
I2 O9 Ce1 137.7(11) . 16_444 ?
I4 O12 Ce1 154.0(15) . . ?
I4 O12 K1 106.0(9) . . ?
Ce1 O12 K1 100.0(11) . . ?
I3 O6 Ce1 136.7(10) . . ?
I4 O11 Ce1 131.4(12) . 3_545 ?
I4 O11 K1 98.2(10) . . ?
Ce1 O11 K1 96.4(10) 3_545 . ?
O12 K1 O12 116.2(4) 3_545 2_445 ?
O12 K1 O12 116.2(4) 3_545 . ?
O12 K1 O12 116.2(4) 2_445 . ?
O12 K1 O11 54.3(7) 3_545 3_545 ?
O12 K1 O11 62.0(8) 2_445 3_545 ?
O12 K1 O11 144.0(8) . 3_545 ?
O12 K1 O11 62.0(8) 3_545 . ?
O12 K1 O11 144.0(8) 2_445 . ?
O12 K1 O11 54.3(7) . . ?
O11 K1 O11 104.1(6) 3_545 . ?
O12 K1 O11 144.0(8) 3_545 2_445 ?
O12 K1 O11 54.2(7) 2_445 2_445 ?
O12 K1 O11 62.0(8) . 2_445 ?
O11 K1 O11 104.1(6) 3_545 2_445 ?
O11 K1 O11 104.1(6) . 2_445 ?
O12 K1 I4 26.9(6) 3_545 3_545 ?
O12 K1 I4 89.6(6) 2_445 3_545 ?
O12 K1 I4 138.3(5) . 3_545 ?
O11 K1 I4 28.2(4) 3_545 3_545 ?
O11 K1 I4 85.4(5) . 3_545 ?
O11 K1 I4 130.0(5) 2_445 3_545 ?
O12 K1 I4 138.3(5) 3_545 2_445 ?
O12 K1 I4 26.9(6) 2_445 2_445 ?
O12 K1 I4 89.6(6) . 2_445 ?
O11 K1 I4 85.4(5) 3_545 2_445 ?
O11 K1 I4 130.0(5) . 2_445 ?
O11 K1 I4 28.2(4) 2_445 2_445 ?
I4 K1 I4 113.60(12) 3_545 2_445 ?
O12 K1 I4 89.6(6) 3_545 . ?
O12 K1 I4 138.3(5) 2_445 . ?
O12 K1 I4 26.9(6) . . ?
O11 K1 I4 130.0(5) 3_545 . ?
O11 K1 I4 28.2(4) . . ?
O11 K1 I4 85.4(5) 2_445 . ?
I4 K1 I4 113.60(12) 3_545 . ?
I4 K1 I4 113.60(12) 2_445 . ?
O12 K1 Ce1 84.2(6) 3_545 2_445 ?
O12 K1 Ce1 35.8(6) 2_445 2_445 ?
O12 K1 Ce1 151.2(6) . 2_445 ?
O11 K1 Ce1 35.0(4) 3_545 2_445 ?
O11 K1 Ce1 139.0(5) . 2_445 ?
O11 K1 Ce1 89.4(4) 2_445 2_445 ?
I4 K1 Ce1 57.64(4) 3_545 2_445 ?
I4 K1 Ce1 62.66(4) 2_445 2_445 ?
I4 K1 Ce1 161.4(3) . 2_445 ?
O12 K1 Ce1 35.8(6) 3_545 3_545 ?
O12 K1 Ce1 151.2(6) 2_445 3_545 ?
O12 K1 Ce1 84.2(6) . 3_545 ?
O11 K1 Ce1 89.4(4) 3_545 3_545 ?
O11 K1 Ce1 35.0(4) . 3_545 ?
O11 K1 Ce1 139.0(5) 2_445 3_545 ?
I4 K1 Ce1 62.66(4) 3_545 3_545 ?
I4 K1 Ce1 161.4(3) 2_445 3_545 ?
I4 K1 Ce1 57.64(4) . 3_545 ?
Ce1 K1 Ce1 119.64(3) 2_445 3_545 ?
O12 K1 Ce1 151.2(6) 3_545 . ?
O12 K1 Ce1 84.2(6) 2_445 . ?
O12 K1 Ce1 35.8(6) . . ?
O11 K1 Ce1 139.0(5) 3_545 . ?
O11 K1 Ce1 89.4(4) . . ?
O11 K1 Ce1 35.0(4) 2_445 . ?
I4 K1 Ce1 161.4(3) 3_545 . ?
I4 K1 Ce1 57.64(4) 2_445 . ?
I4 K1 Ce1 62.66(4) . . ?
Ce1 K1 Ce1 119.64(3) 2_445 . ?
Ce1 K1 Ce1 119.64(3) 3_545 . ?

_refine_diff_density_max         4.228
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.369



####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1947666'
loop_
_audit_author_name
_audit_author_address
'Hong-Xin Tang'
;State Key Laboratory of Structural Chemistry,  Fujian Institute of Research on the Structure of Matt
China
;
_audit_update_record             
;
2019-08-17 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ce9 I36 La0.30 O108'
_chemical_formula_sum            'Ce9 I36 La0.30 O108'
_chemical_formula_weight         7599.15

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'
La La -0.2871 2.4523 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.9793(11)
_cell_length_b                   21.9793(11)
_cell_length_c                   13.0846(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5474.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6252
_cell_measurement_theta_min      2.6464
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.610
_exptl_crystal_F_000             6622
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    14.059
_shelx_estimated_absorpt_T_min   0.6808
_shelx_estimated_absorpt_T_max   1.0000
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Graphite Monochromator'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            15100
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.211
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2762
_reflns_number_gt                2640
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.981
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.985

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1135 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2762
_refine_ls_number_parameters     157
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_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_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 0.13401(5) 0.50118(5) 0.92764(7) 0.0146(2) Uani 1 1 d . . . . .
I1 I 0.03224(6) 0.36213(6) 1.13699(10) 0.0169(2) Uani 1 1 d . . . . .
I2 I 0.07494(7) 0.52346(6) 0.66671(9) 0.0196(3) Uani 1 1 d . . . . .
I3 I -0.04397(6) 0.50397(6) 0.90567(9) 0.0159(2) Uani 1 1 d . . . . .
I4 I 0.29581(7) 0.48655(7) 0.98094(10) 0.0264(3) Uani 1 1 d . . . . .
O7 O 0.1250(7) 0.6081(6) 0.6055(10) 0.021(3) Uani 1 1 d . . . . .
O3 O 0.0614(8) 0.3876(7) 1.0059(10) 0.026(3) Uani 1 1 d . U . . .
O6 O 0.0332(7) 0.5109(8) 0.9708(12) 0.028(3) Uani 1 1 d . . . . .
O5 O -0.0841(8) 0.4143(8) 0.8722(14) 0.036(4) Uani 1 1 d . . . . .
O4 O -0.0946(8) 0.4929(8) 1.0218(11) 0.031(3) Uani 1 1 d . . . . .
O1 O -0.0618(8) 0.3176(8) 1.1155(13) 0.040(4) Uani 1 1 d . U . . .
O8 O 0.1356(10) 0.5568(9) 0.7766(14) 0.051(5) Uani 1 1 d . U . . .
O2 O 0.0414(7) 0.2849(7) 1.1352(9) 0.020(3) Uani 1 1 d . . . . .
O9 O 0.0030(9) 0.5322(8) 0.7063(15) 0.049(5) Uani 1 1 d . U . . .
O10 O 0.3143(7) 0.4768(8) 1.1109(12) 0.031(3) Uani 1 1 d . . . . .
O11 O 0.3757(8) 0.5685(10) 0.9550(13) 0.045(4) Uani 1 1 d . . . . .
O12 O 0.2383(7) 0.5225(8) 1.0035(11) 0.032(3) Uani 1 1 d . U . . .
La1 La 0.3333 0.6667 0.904(3) 0.057(8) Uani 0.1 3 d S T 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 O8 2.315(17) . ?
Ce1 O12 2.322(14) . ?
Ce1 O11 2.371(16) 3_565 ?
Ce1 O7 2.375(13) 5_565 ?
Ce1 O4 2.381(14) 12_554 ?
Ce1 O6 2.398(14) . ?
Ce1 O3 2.417(13) . ?
Ce1 O2 2.442(12) 14_554 ?
Ce1 La1 4.072(3) . ?
I1 O2 1.807(12) . ?
I1 O1 1.812(15) . ?
I1 O3 1.818(14) . ?
I2 O9 1.764(16) . ?
I2 O7 1.807(12) . ?
I2 O8 1.845(16) . ?
I3 O5 1.766(15) . ?
I3 O4 1.825(13) . ?
I3 O6 1.834(13) . ?
I4 O10 1.786(15) . ?
I4 O11 1.811(17) . ?
I4 O12 1.817(14) . ?
O7 Ce1 2.375(13) 5_564 ?
O4 Ce1 2.381(14) 18_554 ?
O2 Ce1 2.442(12) 9_455 ?
O11 Ce1 2.371(16) 2_665 ?
O11 La1 2.825(18) . ?
La1 O11 2.825(18) 3_565 ?
La1 O11 2.825(18) 2_665 ?
La1 Ce1 4.072(3) 3_565 ?
La1 Ce1 4.072(3) 2_665 ?

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
O8 Ce1 O12 120.4(6) . . ?
O8 Ce1 O11 70.8(6) . 3_565 ?
O12 Ce1 O11 77.7(6) . 3_565 ?
O8 Ce1 O7 137.8(6) . 5_565 ?
O12 Ce1 O7 72.4(5) . 5_565 ?
O11 Ce1 O7 74.0(5) 3_565 5_565 ?
O8 Ce1 O4 95.9(6) . 12_554 ?
O12 Ce1 O4 69.3(5) . 12_554 ?
O11 Ce1 O4 131.1(6) 3_565 12_554 ?
O7 Ce1 O4 125.1(5) 5_565 12_554 ?
O8 Ce1 O6 85.7(6) . . ?
O12 Ce1 O6 138.2(5) . . ?
O11 Ce1 O6 82.1(5) 3_565 . ?
O7 Ce1 O6 66.9(5) 5_565 . ?
O4 Ce1 O6 145.4(5) 12_554 . ?
O8 Ce1 O3 137.3(5) . . ?
O12 Ce1 O3 95.9(5) . . ?
O11 Ce1 O3 144.7(5) 3_565 . ?
O7 Ce1 O3 71.0(5) 5_565 . ?
O4 Ce1 O3 75.3(5) 12_554 . ?
O6 Ce1 O3 80.2(5) . . ?
O8 Ce1 O2 66.3(5) . 14_554 ?
O12 Ce1 O2 140.0(5) . 14_554 ?
O11 Ce1 O2 133.8(6) 3_565 14_554 ?
O7 Ce1 O2 132.2(4) 5_565 14_554 ?
O4 Ce1 O2 70.8(5) 12_554 14_554 ?
O6 Ce1 O2 78.4(5) . 14_554 ?
O3 Ce1 O2 71.4(4) . 14_554 ?
O8 Ce1 La1 74.8(6) . . ?
O12 Ce1 La1 48.6(5) . . ?
O11 Ce1 La1 42.6(4) 3_565 . ?
O7 Ce1 La1 94.3(6) 5_565 . ?
O4 Ce1 La1 88.8(4) 12_554 . ?
O6 Ce1 La1 124.6(4) . . ?
O3 Ce1 La1 144.5(5) . . ?
O2 Ce1 La1 133.1(6) 14_554 . ?
O2 I1 O1 97.1(6) . . ?
O2 I1 O3 95.1(6) . . ?
O1 I1 O3 98.7(7) . . ?
O9 I2 O7 97.8(7) . . ?
O9 I2 O8 103.7(10) . . ?
O7 I2 O8 89.4(7) . . ?
O5 I3 O4 97.2(7) . . ?
O5 I3 O6 97.7(7) . . ?
O4 I3 O6 95.8(7) . . ?
O10 I4 O11 97.6(7) . . ?
O10 I4 O12 98.5(7) . . ?
O11 I4 O12 97.9(7) . . ?
I2 O7 Ce1 127.4(6) . 5_564 ?
I1 O3 Ce1 131.8(7) . . ?
I3 O6 Ce1 137.7(8) . . ?
I3 O4 Ce1 139.6(8) . 18_554 ?
I2 O8 Ce1 129.7(9) . . ?
I1 O2 Ce1 135.9(6) . 9_455 ?
I4 O11 Ce1 150.7(9) . 2_665 ?
I4 O11 La1 106.1(7) . . ?
Ce1 O11 La1 102.9(6) 2_665 . ?
I4 O12 Ce1 132.4(7) . . ?
O11 La1 O11 114.6(6) 3_565 2_665 ?
O11 La1 O11 114.6(6) 3_565 . ?
O11 La1 O11 114.6(6) 2_665 . ?
O11 La1 Ce1 85.3(4) 3_565 3_565 ?
O11 La1 Ce1 34.6(3) 2_665 3_565 ?
O11 La1 Ce1 148.4(8) . 3_565 ?
O11 La1 Ce1 34.6(3) 3_565 . ?
O11 La1 Ce1 148.4(8) 2_665 . ?
O11 La1 Ce1 85.3(4) . . ?
Ce1 La1 Ce1 119.43(13) 3_565 . ?
O11 La1 Ce1 148.4(8) 3_565 2_665 ?
O11 La1 Ce1 85.3(4) 2_665 2_665 ?
O11 La1 Ce1 34.6(3) . 2_665 ?
Ce1 La1 Ce1 119.43(13) 3_565 2_665 ?
Ce1 La1 Ce1 119.43(13) . 2_665 ?

_refine_diff_density_max         2.320
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.255

