# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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 2189231'
loop_
_audit_author_name
_audit_author_address
'Nan Ma'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2022-09-09 downloaded from the CCDC.
;
_audit_creation_date             2022-05-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ca Ce F2 I4 O12'
_chemical_formula_sum            'Ca Ce F2 I4 O12'
_chemical_formula_weight         917.80
_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
Ca Ca 0.2262 0.3064 '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'
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'

_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                   11.0676(10)
_cell_length_b                   18.1507(15)
_cell_length_c                   6.0301(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1211.35(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3738
_cell_measurement_temperature    293.53(10)
_cell_measurement_theta_max      29.2160
_cell_measurement_theta_min      2.8310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    5.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.0500
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9826
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.682
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.53(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  79.00   1.00    1.62    --   10.38  38.00 -90.00   93
  2  ω    -57.00  35.00   1.00    1.62    --   10.38 -38.00  90.00   92
  3  ω    -20.00  35.00   1.00    1.62    --   10.38 -77.00 -30.00   55
  4  ω    -32.00  21.00   1.00    1.62    --  -11.16 -77.00 -30.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0308084000
_diffrn_orient_matrix_UB_12      0.0707987000
_diffrn_orient_matrix_UB_13      0.0249113000
_diffrn_orient_matrix_UB_21      -0.0233014000
_diffrn_orient_matrix_UB_22      -0.0618017000
_diffrn_orient_matrix_UB_23      0.0300831000
_diffrn_orient_matrix_UB_31      0.0511290000
_diffrn_orient_matrix_UB_32      -0.0707456000
_diffrn_orient_matrix_UB_33      -0.0013070000
_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         0.739
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                2538
_reflns_number_total             2875
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.341
_refine_diff_density_min         -1.877
_refine_diff_density_rms         0.338
_refine_ls_abs_structure_details 
;
 Flack x determined using 929 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2875
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.041
_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)+(0.0298P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0765
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(I3A) = Uanis(I3B)
2. Others
 Sof(I3B)=1-FVAR(1)
 Sof(I3A)=FVAR(1)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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 0.46813(6) 0.75625(3) 0.25369(19) 0.00690(17) Uani 1 1 d . . . . .
Ca1 Ca 0.2422(2) 0.56832(16) 0.4353(5) 0.0121(7) Uani 1 1 d . . . . .
I1 I 0.49240(7) 0.92359(4) 0.00637(14) 0.0074(2) Uani 1 1 d . . . . .
I2 I 0.25435(7) 0.91573(4) 0.5050(3) 0.00781(19) Uani 1 1 d . . . . .
I3A I 0.7016(3) 0.77032(17) 0.7550(6) 0.0116(4) Uani 0.536(4) 1 d . . P A 1
I3B I 0.7374(4) 0.7777(2) 0.8141(6) 0.0116(4) Uani 0.464(4) 1 d . . P A 2
I4 I 0.50175(7) 0.57095(4) 0.01694(15) 0.0098(2) Uani 1 1 d . . . . .
O1 O 0.4114(7) 0.8365(5) -0.0323(16) 0.012(2) Uani 1 1 d . . . . .
O2 O 0.3754(8) 0.9764(5) 0.1393(16) 0.014(2) Uani 1 1 d . U . . .
O3 O 0.5668(7) 0.8853(4) 0.2560(19) 0.0099(18) Uani 1 1 d . . . . .
O4 O 0.3381(8) 0.8325(5) 0.4388(18) 0.014(2) Uani 1 1 d . . . . .
O5 O 0.3684(8) 0.9669(5) 0.6555(16) 0.014(2) Uani 1 1 d . . . . .
O6 O 0.1756(7) 0.8786(4) 0.7399(19) 0.0126(19) Uani 1 1 d . . . . .
O7 O 0.6820(7) 0.8699(4) 0.763(2) 0.0120(19) Uani 1 1 d . . . . .
O8 O 0.6365(8) 0.7507(5) 1.0293(19) 0.016(2) Uani 1 1 d . U . . .
O9 O 0.5755(8) 0.7540(4) 0.5464(17) 0.010(2) Uani 1 1 d . U . . .
O10 O 0.5946(9) 0.4942(5) 0.1055(17) 0.018(2) Uani 1 1 d . . . . .
O11 O 0.3593(8) 0.5368(6) 0.1227(18) 0.017(2) Uani 1 1 d . . . . .
O12 O 0.5450(7) 0.6310(4) 0.244(2) 0.0124(18) Uani 1 1 d . . . . .
F1 F 0.8774(7) 0.8073(5) 0.9777(16) 0.026(2) Uani 1 1 d . . . . .
F2 F 0.3326(7) 0.6817(4) 0.4300(15) 0.020(2) Uani 1 1 d . . . . .


_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 I1 3.3943(11) . ?
Ce1 O1 2.343(9) . ?
Ce1 O3 2.585(8) . ?
Ce1 O4 2.288(9) . ?
Ce1 O8 2.305(10) 1_554 ?
Ce1 O9 2.128(9) . ?
Ce1 O12 2.429(8) . ?
Ce1 F1 2.260(9) 3_464 ?
Ce1 F2 2.283(8) . ?
Ca1 I1 3.718(3) 4_545 ?
Ca1 I1 3.789(3) 3_465 ?
Ca1 I2 3.795(3) 4_544 ?
Ca1 I3A 3.535(5) 3_465 ?
Ca1 I3B 3.611(5) 3_465 ?
Ca1 O2 2.448(10) 4_545 ?
Ca1 O3 2.376(9) 3_465 ?
Ca1 O5 2.780(10) 4_544 ?
Ca1 O7 2.366(11) 3_465 ?
Ca1 O10 2.368(10) 2_665 ?
Ca1 O11 2.358(10) . ?
Ca1 F2 2.288(8) . ?
I1 O1 1.833(9) . ?
I1 O2 1.799(9) . ?
I1 O3 1.851(10) . ?
I2 O4 1.816(9) . ?
I2 O5 1.811(9) . ?
I2 O6 1.795(10) . ?
I3A O7 1.821(8) . ?
I3A O8 1.839(12) . ?
I3A O9 1.902(10) . ?
I3A F1 2.457(9) . ?
I3B O7 1.810(8) . ?
I3B O8 1.780(11) . ?
I3B O9 2.450(10) . ?
I3B F1 1.914(9) . ?
I4 O10 1.811(10) . ?
I4 O11 1.811(9) . ?
I4 O12 1.815(10) . ?

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
O1 Ce1 I1 30.9(2) . . ?
O1 Ce1 O3 63.5(3) . . ?
O1 Ce1 O12 131.2(4) . . ?
O3 Ce1 I1 32.6(2) . . ?
O4 Ce1 I1 73.9(2) . . ?
O4 Ce1 O1 79.3(3) . . ?
O4 Ce1 O3 73.4(3) . . ?
O4 Ce1 O8 145.2(3) . 1_554 ?
O4 Ce1 O12 143.0(4) . . ?
O8 Ce1 I1 73.6(2) 1_554 . ?
O8 Ce1 O1 79.1(3) 1_554 . ?
O8 Ce1 O3 72.6(3) 1_554 . ?
O8 Ce1 O12 70.3(3) 1_554 . ?
O9 Ce1 I1 109.7(2) . . ?
O9 Ce1 O1 140.6(3) . . ?
O9 Ce1 O3 77.1(3) . . ?
O9 Ce1 O4 87.6(4) . . ?
O9 Ce1 O8 92.0(4) . 1_554 ?
O9 Ce1 O12 78.8(3) . . ?
O9 Ce1 F1 148.1(3) . 3_464 ?
O9 Ce1 F2 88.2(3) . . ?
O12 Ce1 I1 143.1(3) . . ?
O12 Ce1 O3 134.5(3) . . ?
F1 Ce1 I1 99.7(2) 3_464 . ?
F1 Ce1 O1 69.9(3) 3_464 . ?
F1 Ce1 O3 130.9(3) 3_464 . ?
F1 Ce1 O4 112.9(3) 3_464 . ?
F1 Ce1 O8 84.5(4) 3_464 1_554 ?
F1 Ce1 O12 70.2(3) 3_464 . ?
F1 Ce1 F2 75.4(3) 3_464 . ?
F2 Ce1 I1 141.9(2) . . ?
F2 Ce1 O1 122.4(3) . . ?
F2 Ce1 O3 144.3(3) . . ?
F2 Ce1 O4 73.6(3) . . ?
F2 Ce1 O8 141.1(3) . 1_554 ?
F2 Ce1 O12 71.7(3) . . ?
I1 Ca1 I1 66.21(5) 4_545 3_465 ?
I1 Ca1 I2 64.55(6) 4_545 4_544 ?
I1 Ca1 I2 64.47(6) 3_465 4_544 ?
I3A Ca1 I1 115.71(9) 3_465 4_545 ?
I3A Ca1 I1 104.33(8) 3_465 3_465 ?
I3A Ca1 I2 168.16(11) 3_465 4_544 ?
I3A Ca1 I3B 8.73(5) 3_465 3_465 ?
O2 Ca1 I1 24.4(2) 4_545 4_545 ?
O2 Ca1 I1 88.9(2) 4_545 3_465 ?
O2 Ca1 I2 81.5(2) 4_545 4_544 ?
O2 Ca1 I3A 102.9(3) 4_545 3_465 ?
O2 Ca1 I3B 101.7(3) 4_545 3_465 ?
O2 Ca1 O5 67.7(3) 4_545 4_544 ?
O3 Ca1 I1 23.0(2) 3_465 3_465 ?
O3 Ca1 I1 74.5(2) 3_465 4_545 ?
O3 Ca1 I2 87.5(2) 3_465 4_544 ?
O3 Ca1 I3A 81.4(2) 3_465 3_465 ?
O3 Ca1 I3B 90.1(2) 3_465 3_465 ?
O3 Ca1 O2 92.1(3) 3_465 4_545 ?
O3 Ca1 O5 66.3(3) 3_465 4_544 ?
O5 Ca1 I1 44.8(2) 4_544 3_465 ?
O5 Ca1 I1 45.2(2) 4_544 4_545 ?
O5 Ca1 I2 26.69(18) 4_544 4_544 ?
O5 Ca1 I3A 145.4(2) 4_544 3_465 ?
O5 Ca1 I3B 152.9(2) 4_544 3_465 ?
O7 Ca1 I1 92.4(2) 3_465 4_545 ?
O7 Ca1 I1 110.2(2) 3_465 3_465 ?
O7 Ca1 I2 156.8(2) 3_465 4_544 ?
O7 Ca1 I3A 27.9(2) 3_465 3_465 ?
O7 Ca1 I3B 26.0(2) 3_465 3_465 ?
O7 Ca1 O2 75.8(3) 3_465 4_545 ?
O7 Ca1 O3 88.9(4) 3_465 3_465 ?
O7 Ca1 O5 134.1(3) 3_465 4_544 ?
O7 Ca1 O10 94.6(4) 3_465 2_665 ?
O10 Ca1 I1 150.6(3) 2_665 3_465 ?
O10 Ca1 I1 98.3(3) 2_665 4_545 ?
O10 Ca1 I2 86.5(3) 2_665 4_544 ?
O10 Ca1 I3A 104.9(3) 2_665 3_465 ?
O10 Ca1 I3B 96.2(3) 2_665 3_465 ?
O10 Ca1 O2 82.0(3) 2_665 4_545 ?
O10 Ca1 O3 172.1(3) 2_665 3_465 ?
O10 Ca1 O5 106.3(3) 2_665 4_544 ?
O11 Ca1 I1 107.7(3) . 4_545 ?
O11 Ca1 I1 82.2(3) . 3_465 ?
O11 Ca1 I2 43.2(2) . 4_544 ?
O11 Ca1 I3A 135.0(3) . 3_465 ?
O11 Ca1 I3B 134.6(3) . 3_465 ?
O11 Ca1 O2 121.9(3) . 4_545 ?
O11 Ca1 O3 99.9(4) . 3_465 ?
O11 Ca1 O5 66.2(3) . 4_544 ?
O11 Ca1 O7 159.5(3) . 3_465 ?
O11 Ca1 O10 79.1(4) . 2_665 ?
F2 Ca1 I1 105.9(2) . 3_465 ?
F2 Ca1 I1 160.4(2) . 4_545 ?
F2 Ca1 I2 130.0(2) . 4_544 ?
F2 Ca1 I3A 47.0(2) . 3_465 ?
F2 Ca1 I3B 47.1(2) . 3_465 ?
F2 Ca1 O2 148.5(4) . 4_545 ?
F2 Ca1 O3 91.9(3) . 3_465 ?
F2 Ca1 O5 141.2(3) . 4_544 ?
F2 Ca1 O7 73.0(3) . 3_465 ?
F2 Ca1 O10 95.9(3) . 2_665 ?
F2 Ca1 O11 88.1(3) . . ?
Ce1 I1 Ca1 78.02(5) . 3_565 ?
Ce1 I1 Ca1 128.87(5) . 4_554 ?
Ca1 I1 Ca1 124.11(6) 4_554 3_565 ?
O1 I1 Ce1 41.0(3) . . ?
O1 I1 Ca1 104.7(3) . 4_554 ?
O1 I1 Ca1 118.5(3) . 3_565 ?
O1 I1 O3 89.9(4) . . ?
O2 I1 Ce1 102.9(3) . . ?
O2 I1 Ca1 34.2(3) . 4_554 ?
O2 I1 Ca1 101.6(3) . 3_565 ?
O2 I1 O1 99.4(4) . . ?
O2 I1 O3 99.1(4) . . ?
O3 I1 Ce1 48.9(2) . . ?
O3 I1 Ca1 30.1(2) . 3_565 ?
O3 I1 Ca1 132.0(3) . 4_554 ?
O4 I2 Ca1 138.8(3) . 4 ?
O5 I2 Ca1 43.6(3) . 4 ?
O5 I2 O4 100.5(4) . . ?
O6 I2 Ca1 74.9(3) . 4 ?
O6 I2 O4 96.3(4) . . ?
O6 I2 O5 97.8(4) . . ?
O7 I3A Ca1 37.5(4) . 3_565 ?
O7 I3A O8 97.1(5) . . ?
O7 I3A O9 94.8(4) . . ?
O7 I3A F1 79.0(4) . . ?
O8 I3A Ca1 134.5(3) . 3_565 ?
O8 I3A O9 106.1(5) . . ?
O8 I3A F1 82.6(4) . . ?
O9 I3A Ca1 82.1(3) . 3_565 ?
O9 I3A F1 170.0(4) . . ?
F1 I3A Ca1 88.4(2) . 3_565 ?
O7 I3B Ca1 34.9(4) . 3_565 ?
O7 I3B O9 78.5(4) . . ?
O7 I3B F1 95.9(4) . . ?
O8 I3B Ca1 133.1(3) . 3_565 ?
O8 I3B O7 99.6(5) . . ?
O8 I3B O9 88.5(5) . . ?
O8 I3B F1 102.1(5) . . ?
O9 I3B Ca1 74.3(2) . 3_565 ?
F1 I3B Ca1 95.6(3) . 3_565 ?
F1 I3B O9 168.8(4) . . ?
O10 I4 O12 95.1(4) . . ?
O11 I4 O10 97.3(5) . . ?
O11 I4 O12 99.7(4) . . ?
I1 O1 Ce1 108.1(4) . . ?
I1 O2 Ca1 121.4(5) . 4_554 ?
Ca1 O3 Ce1 132.0(4) 3_565 . ?
I1 O3 Ce1 98.5(4) . . ?
I1 O3 Ca1 126.9(4) . 3_565 ?
I2 O4 Ce1 158.7(5) . . ?
I2 O5 Ca1 109.7(4) . 4 ?
I3A O7 Ca1 114.6(5) . 3_565 ?
I3A O8 Ce1 146.8(5) . 1_556 ?
Ce1 O9 I3B 162.1(5) . . ?
I3A O9 Ce1 162.8(5) . . ?
I4 O10 Ca1 132.4(5) . 2_664 ?
I4 O11 Ca1 132.6(5) . . ?
I4 O12 Ce1 119.1(5) . . ?
Ce1 F1 I3A 128.0(4) 3_566 . ?
Ce1 F2 Ca1 145.8(4) . . ?

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 I1 O2 Ca1 -143.9(4) . . . 4_554 ?
Ce1 I1 O3 Ca1 163.3(7) . . . 3_565 ?
Ca1 I1 O1 Ce1 -133.5(3) 4_554 . . . ?
Ca1 I1 O1 Ce1 9.9(5) 3_565 . . . ?
Ca1 I1 O2 Ca1 135.9(4) 3_565 . . 4_554 ?
Ca1 I1 O3 Ce1 109.5(3) 4_554 . . . ?
Ca1 I1 O3 Ce1 -163.3(7) 3_565 . . . ?
Ca1 I1 O3 Ca1 -87.2(6) 4_554 . . 3_565 ?
Ca1 I2 O4 Ce1 -106.5(15) 4 . . . ?
Ca1 I3A O8 Ce1 59.3(11) 3_565 . . 1_556 ?
Ca1 I3B O8 Ce1 3.2(19) 3_565 . . 1_556 ?
O1 I1 O2 Ca1 -102.3(5) . . . 4_554 ?
O1 I1 O3 Ce1 -0.3(4) . . . . ?
O1 I1 O3 Ca1 163.0(6) . . . 3_565 ?
O2 I1 O1 Ce1 -98.9(5) . . . . ?
O2 I1 O3 Ce1 99.3(4) . . . . ?
O2 I1 O3 Ca1 -97.4(6) . . . 3_565 ?
O3 I1 O1 Ce1 0.3(4) . . . . ?
O3 I1 O2 Ca1 166.4(5) . . . 4_554 ?
O4 I2 O5 Ca1 -156.2(4) . . . 4 ?
O5 I2 O4 Ce1 -81.6(15) . . . . ?
O6 I2 O4 Ce1 179.3(15) . . . . ?
O6 I2 O5 Ca1 -58.3(4) . . . 4 ?
O7 I3A O8 Ce1 61.7(10) . . . 1_556 ?
O7 I3B O8 Ce1 14.6(17) . . . 1_556 ?
O8 I3A O7 Ca1 -177.1(5) . . . 3_565 ?
O8 I3B O7 Ca1 -165.4(5) . . . 3_565 ?
O9 I3A O7 Ca1 -70.3(5) . . . 3_565 ?
O9 I3A O8 Ce1 -35.3(10) . . . 1_556 ?
O9 I3B O7 Ca1 -79.0(5) . . . 3_565 ?
O9 I3B O8 Ce1 -63.5(16) . . . 1_556 ?
O10 I4 O11 Ca1 104.0(7) . . . . ?
O10 I4 O12 Ce1 176.7(5) . . . . ?
O11 I4 O10 Ca1 140.7(7) . . . 2_664 ?
O11 I4 O12 Ce1 -85.0(6) . . . . ?
O12 I4 O10 Ca1 -118.7(7) . . . 2_664 ?
O12 I4 O11 Ca1 7.5(8) . . . . ?
F1 I3A O7 Ca1 101.8(4) . . . 3_565 ?
F1 I3A O8 Ce1 139.7(9) . . . 1_556 ?
F1 I3B O7 Ca1 91.2(6) . . . 3_565 ?
F1 I3B O8 Ce1 112.9(15) . . . 1_556 ?

_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 1.713
_oxdiff_exptl_absorpt_empirical_full_min 0.557
