# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2331222'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2024-02-06 deposited with the CCDC.	2024-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ce F (I O3)5 Rb2'
_chemical_formula_sum            'Ce F I5 O15 Rb2'
_chemical_formula_weight         1204.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_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'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   11.1518(6)
_cell_length_b                   8.1187(4)
_cell_length_c                   17.1581(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1553.46(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    3523
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      29.42

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.150
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    19.180
_shelx_estimated_absorpt_T_min   0.061
_shelx_estimated_absorpt_T_max   0.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2129
_exptl_absorpt_correction_T_max  0.4399
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7414
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.374
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2160
_reflns_number_gt                2032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.987

_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-2018/3 (Sheldrick, 2018)'
_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)] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00122(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 859 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2160
_refine_ls_number_parameters     120
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_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 1.000000 0.45308(14) 0.62400(7) 0.0142(3) Uani 1 2 d S T P . .
Rb1 Rb 0.500000 0.5022(3) 0.34985(13) 0.0184(5) Uani 1 2 d S T P . .
Rb2 Rb 1.000000 -0.0331(3) 0.60336(13) 0.0177(5) Uani 1 2 d S T P . .
I1 I 0.76274(12) 0.2487(2) 0.47429(6) 0.0268(3) Uani 1 1 d . . . . .
I2 I 1.000000 0.46927(18) 0.86655(6) 0.0148(3) Uani 1 2 d S T P . .
I3 I 0.73460(8) 0.21286(11) 0.73147(4) 0.0142(2) Uani 1 1 d . . . . .
O1 O 0.8306(11) -0.016(2) 0.4760(8) 0.063(5) Uani 1 1 d . . . . .
O2 O 0.8751(10) 0.3261(13) 0.5405(6) 0.024(2) Uani 1 1 d . . . . .
O3 O 0.8443(10) 0.2907(12) 0.3879(5) 0.019(2) Uani 1 1 d . . . . .
O4 O 0.8760(9) 0.3241(12) 0.8596(6) 0.020(2) Uani 1 1 d . . . . .
O5 O 1.000000 0.5549(16) 0.7670(7) 0.017(3) Uani 1 2 d S T P . .
O6 O 0.6576(9) 0.1386(12) 0.6431(5) 0.019(2) Uani 1 1 d . . . . .
O7 O 0.6684(8) 0.4147(11) 0.7313(6) 0.019(2) Uani 1 1 d . . . . .
O8 O 0.8812(8) 0.2589(12) 0.6907(6) 0.0168(19) Uani 1 1 d . . . . .
F1 F 1.000000 0.6250(13) 0.5257(6) 0.021(2) Uani 1 2 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 F1 2.190(11) . ?
Ce1 O2 2.248(10) 4_755 ?
Ce1 O2 2.248(10) . ?
Ce1 O6 2.338(10) 5 ?
Ce1 O6 2.338(10) 8_655 ?
Ce1 O8 2.356(9) . ?
Ce1 O8 2.356(9) 4_755 ?
Ce1 O5 2.590(12) . ?
Ce1 Rb2 3.963(3) . ?
Ce1 Rb2 4.186(3) 1_565 ?
Rb1 O1 2.876(13) 8_655 ?
Rb1 O1 2.876(13) 5_455 ?
Rb1 O7 2.849(10) 2_664 ?
Rb1 O7 2.849(10) 3_564 ?
Rb1 O3 2.987(10) 8_655 ?
Rb1 O3 2.987(10) 5_455 ?
Rb1 O4 2.993(10) 7_454 ?
Rb1 O4 2.993(10) 6_654 ?
Rb1 I2 3.839(2) 6_654 ?
Rb1 I1 3.945(2) 8_655 ?
Rb1 I1 3.945(2) 5_455 ?
Rb1 I3 3.9918(18) 7_454 ?
Rb2 O1 2.892(13) . ?
Rb2 O1 2.892(13) 4_755 ?
Rb2 O7 2.921(10) 5_545 ?
Rb2 O7 2.921(10) 8_645 ?
Rb2 F1 3.079(11) 1_545 ?
Rb2 O8 3.101(10) 4_755 ?
Rb2 O8 3.101(10) . ?
Rb2 O6 3.265(10) 8_645 ?
Rb2 O6 3.265(10) 5_545 ?
Rb2 O2 3.407(11) 4_755 ?
Rb2 O2 3.407(11) . ?
I1 O3 1.773(9) . ?
I1 O2 1.805(10) . ?
I1 O1 2.179(16) 8_655 ?
I2 O4 1.821(10) 4_755 ?
I2 O4 1.821(10) . ?
I2 O5 1.844(12) . ?
I3 O7 1.797(9) . ?
I3 O8 1.817(9) . ?
I3 O6 1.844(9) . ?

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 O2 78.5(4) . 4_755 ?
F1 Ce1 O2 78.5(4) . . ?
O2 Ce1 O2 76.6(6) 4_755 . ?
F1 Ce1 O6 72.4(3) . 5 ?
O2 Ce1 O6 85.4(4) 4_755 5 ?
O2 Ce1 O6 148.3(3) . 5 ?
F1 Ce1 O6 72.4(3) . 8_655 ?
O2 Ce1 O6 148.3(3) 4_755 8_655 ?
O2 Ce1 O6 85.4(4) . 8_655 ?
O6 Ce1 O6 97.5(5) 5 8_655 ?
F1 Ce1 O8 143.2(3) . . ?
O2 Ce1 O8 110.5(4) 4_755 . ?
O2 Ce1 O8 69.8(4) . . ?
O6 Ce1 O8 141.8(3) 5 . ?
O6 Ce1 O8 86.6(3) 8_655 . ?
F1 Ce1 O8 143.2(3) . 4_755 ?
O2 Ce1 O8 69.8(4) 4_755 4_755 ?
O2 Ce1 O8 110.5(4) . 4_755 ?
O6 Ce1 O8 86.6(3) 5 4_755 ?
O6 Ce1 O8 141.8(3) 8_655 4_755 ?
O8 Ce1 O8 68.4(5) . 4_755 ?
F1 Ce1 O5 121.8(4) . . ?
O2 Ce1 O5 138.6(3) 4_755 . ?
O2 Ce1 O5 138.6(3) . . ?
O6 Ce1 O5 70.2(3) 5 . ?
O6 Ce1 O5 70.2(3) 8_655 . ?
O8 Ce1 O5 75.7(3) . . ?
O8 Ce1 O5 75.7(3) 4_755 . ?
F1 Ce1 Rb2 124.5(3) . . ?
O2 Ce1 Rb2 59.1(3) 4_755 . ?
O2 Ce1 Rb2 59.1(3) . . ?
O6 Ce1 Rb2 130.9(2) 5 . ?
O6 Ce1 Rb2 130.9(2) 8_655 . ?
O8 Ce1 Rb2 51.4(2) . . ?
O8 Ce1 Rb2 51.4(2) 4_755 . ?
O5 Ce1 Rb2 113.7(3) . . ?
F1 Ce1 Rb2 45.6(3) . 1_565 ?
O2 Ce1 Rb2 113.8(3) 4_755 1_565 ?
O2 Ce1 Rb2 113.8(3) . 1_565 ?
O6 Ce1 Rb2 50.9(2) 5 1_565 ?
O6 Ce1 Rb2 50.9(2) 8_655 1_565 ?
O8 Ce1 Rb2 135.1(2) . 1_565 ?
O8 Ce1 Rb2 135.1(2) 4_755 1_565 ?
O5 Ce1 Rb2 76.2(3) . 1_565 ?
Rb2 Ce1 Rb2 170.02(8) . 1_565 ?
O1 Rb1 O1 82.1(5) 8_655 5_455 ?
O1 Rb1 O7 169.1(4) 8_655 2_664 ?
O1 Rb1 O7 96.7(3) 5_455 2_664 ?
O1 Rb1 O7 96.7(3) 8_655 3_564 ?
O1 Rb1 O7 169.1(4) 5_455 3_564 ?
O7 Rb1 O7 82.5(4) 2_664 3_564 ?
O1 Rb1 O3 59.6(4) 8_655 8_655 ?
O1 Rb1 O3 104.9(4) 5_455 8_655 ?
O7 Rb1 O3 110.7(3) 2_664 8_655 ?
O7 Rb1 O3 65.6(3) 3_564 8_655 ?
O1 Rb1 O3 104.9(4) 8_655 5_455 ?
O1 Rb1 O3 59.6(4) 5_455 5_455 ?
O7 Rb1 O3 65.6(3) 2_664 5_455 ?
O7 Rb1 O3 110.7(3) 3_564 5_455 ?
O3 Rb1 O3 71.1(4) 8_655 5_455 ?
O1 Rb1 O4 102.5(4) 8_655 7_454 ?
O1 Rb1 O4 67.0(4) 5_455 7_454 ?
O7 Rb1 O4 86.8(3) 2_664 7_454 ?
O7 Rb1 O4 123.7(3) 3_564 7_454 ?
O3 Rb1 O4 161.8(3) 8_655 7_454 ?
O3 Rb1 O4 114.4(3) 5_455 7_454 ?
O1 Rb1 O4 67.0(4) 8_655 6_654 ?
O1 Rb1 O4 102.5(4) 5_455 6_654 ?
O7 Rb1 O4 123.7(3) 2_664 6_654 ?
O7 Rb1 O4 86.8(3) 3_564 6_654 ?
O3 Rb1 O4 114.4(3) 8_655 6_654 ?
O3 Rb1 O4 161.8(3) 5_455 6_654 ?
O4 Rb1 O4 55.0(4) 7_454 6_654 ?
O1 Rb1 I2 83.9(4) 8_655 6_654 ?
O1 Rb1 I2 83.9(4) 5_455 6_654 ?
O7 Rb1 I2 106.82(19) 2_664 6_654 ?
O7 Rb1 I2 106.82(19) 3_564 6_654 ?
O3 Rb1 I2 139.9(2) 8_655 6_654 ?
O3 Rb1 I2 139.9(2) 5_455 6_654 ?
O4 Rb1 I2 27.52(19) 7_454 6_654 ?
O4 Rb1 I2 27.52(19) 6_654 6_654 ?
O1 Rb1 I1 34.7(4) 8_655 8_655 ?
O1 Rb1 I1 93.4(3) 5_455 8_655 ?
O7 Rb1 I1 135.10(19) 2_664 8_655 ?
O7 Rb1 I1 79.86(19) 3_564 8_655 ?
O3 Rb1 I1 25.10(18) 8_655 8_655 ?
O3 Rb1 I1 82.8(2) 5_455 8_655 ?
O4 Rb1 I1 136.8(2) 7_454 8_655 ?
O4 Rb1 I1 96.2(2) 6_654 8_655 ?
I2 Rb1 I1 117.74(4) 6_654 8_655 ?
O1 Rb1 I1 93.4(3) 8_655 5_455 ?
O1 Rb1 I1 34.7(4) 5_455 5_455 ?
O7 Rb1 I1 79.86(19) 2_664 5_455 ?
O7 Rb1 I1 135.10(19) 3_564 5_455 ?
O3 Rb1 I1 82.8(2) 8_655 5_455 ?
O3 Rb1 I1 25.10(18) 5_455 5_455 ?
O4 Rb1 I1 96.24(19) 7_454 5_455 ?
O4 Rb1 I1 136.8(2) 6_654 5_455 ?
I2 Rb1 I1 117.74(4) 6_654 5_455 ?
I1 Rb1 I1 84.24(5) 8_655 5_455 ?
O1 Rb1 I3 148.0(4) 8_655 7_454 ?
O1 Rb1 I3 82.8(3) 5_455 7_454 ?
O7 Rb1 I3 41.55(18) 2_664 7_454 ?
O7 Rb1 I3 103.3(2) 3_564 7_454 ?
O3 Rb1 I3 152.2(2) 8_655 7_454 ?
O3 Rb1 I3 91.3(2) 5_455 7_454 ?
O4 Rb1 I3 45.47(19) 7_454 7_454 ?
O4 Rb1 I3 89.1(2) 6_654 7_454 ?
I2 Rb1 I3 66.53(3) 6_654 7_454 ?
I1 Rb1 I3 174.01(5) 8_655 7_454 ?
I1 Rb1 I3 90.00(2) 5_455 7_454 ?
O1 Rb2 O1 81.6(5) . 4_755 ?
O1 Rb2 O7 174.5(4) . 5_545 ?
O1 Rb2 O7 98.9(3) 4_755 5_545 ?
O1 Rb2 O7 98.9(3) . 8_645 ?
O1 Rb2 O7 174.5(4) 4_755 8_645 ?
O7 Rb2 O7 80.1(4) 5_545 8_645 ?
O1 Rb2 F1 73.6(4) . 1_545 ?
O1 Rb2 F1 73.6(4) 4_755 1_545 ?
O7 Rb2 F1 101.2(2) 5_545 1_545 ?
O7 Rb2 F1 101.2(2) 8_645 1_545 ?
O1 Rb2 O8 127.3(4) . 4_755 ?
O1 Rb2 O8 92.8(4) 4_755 4_755 ?
O7 Rb2 O8 58.2(2) 5_545 4_755 ?
O7 Rb2 O8 91.3(3) 8_645 4_755 ?
F1 Rb2 O8 153.91(18) 1_545 4_755 ?
O1 Rb2 O8 92.8(4) . . ?
O1 Rb2 O8 127.3(4) 4_755 . ?
O7 Rb2 O8 91.3(3) 5_545 . ?
O7 Rb2 O8 58.2(2) 8_645 . ?
F1 Rb2 O8 153.91(18) 1_545 . ?
O8 Rb2 O8 50.6(4) 4_755 . ?
O1 Rb2 O6 81.2(4) . 8_645 ?
O1 Rb2 O6 123.3(4) 4_755 8_645 ?
O7 Rb2 O6 94.1(3) 5_545 8_645 ?
O7 Rb2 O6 51.6(2) 8_645 8_645 ?
F1 Rb2 O6 49.8(2) 1_545 8_645 ?
O8 Rb2 O6 138.9(2) 4_755 8_645 ?
O8 Rb2 O6 107.0(2) . 8_645 ?
O1 Rb2 O6 123.3(4) . 5_545 ?
O1 Rb2 O6 81.2(4) 4_755 5_545 ?
O7 Rb2 O6 51.6(2) 5_545 5_545 ?
O7 Rb2 O6 94.1(3) 8_645 5_545 ?
F1 Rb2 O6 49.8(2) 1_545 5_545 ?
O8 Rb2 O6 107.0(2) 4_755 5_545 ?
O8 Rb2 O6 138.9(2) . 5_545 ?
O6 Rb2 O6 65.1(3) 8_645 5_545 ?
O1 Rb2 O2 89.2(4) . 4_755 ?
O1 Rb2 O2 56.8(4) 4_755 4_755 ?
O7 Rb2 O2 95.7(3) 5_545 4_755 ?
O7 Rb2 O2 128.7(2) 8_645 4_755 ?
F1 Rb2 O2 129.4(3) 1_545 4_755 ?
O8 Rb2 O2 47.5(2) 4_755 4_755 ?
O8 Rb2 O2 70.9(2) . 4_755 ?
O6 Rb2 O2 170.1(2) 8_645 4_755 ?
O6 Rb2 O2 123.0(2) 5_545 4_755 ?
O1 Rb2 O2 56.8(4) . . ?
O1 Rb2 O2 89.2(4) 4_755 . ?
O7 Rb2 O2 128.7(2) 5_545 . ?
O7 Rb2 O2 95.7(3) 8_645 . ?
F1 Rb2 O2 129.4(3) 1_545 . ?
O8 Rb2 O2 70.9(2) 4_755 . ?
O8 Rb2 O2 47.5(2) . . ?
O6 Rb2 O2 123.0(2) 8_645 . ?
O6 Rb2 O2 170.1(2) 5_545 . ?
O2 Rb2 O2 48.2(3) 4_755 . ?
O1 Rb2 Ce1 91.1(4) . . ?
O1 Rb2 Ce1 91.1(4) 4_755 . ?
O7 Rb2 Ce1 94.44(18) 5_545 . ?
O7 Rb2 Ce1 94.44(18) 8_645 . ?
F1 Rb2 Ce1 159.5(2) 1_545 . ?
O8 Rb2 Ce1 36.44(17) 4_755 . ?
O8 Rb2 Ce1 36.44(17) . . ?
O6 Rb2 Ce1 142.61(17) 8_645 . ?
O6 Rb2 Ce1 142.61(17) 5_545 . ?
O2 Rb2 Ce1 34.48(17) 4_755 . ?
O2 Rb2 Ce1 34.48(17) . . ?
O3 I1 O2 95.9(5) . . ?
O3 I1 O1 95.0(5) . 8_655 ?
O2 I1 O1 91.0(5) . 8_655 ?
O3 I1 Rb1 45.6(3) . 5_545 ?
O2 I1 Rb1 93.0(4) . 5_545 ?
O1 I1 Rb1 140.7(3) 8_655 5_545 ?
O3 I1 Rb2 137.7(3) . 5_455 ?
O2 I1 Rb2 90.3(4) . 5_455 ?
O1 I1 Rb2 42.9(3) 8_655 5_455 ?
Rb1 I1 Rb2 175.00(5) 5_545 5_455 ?
O3 I1 Rb2 103.1(3) . . ?
O2 I1 Rb2 54.0(3) . . ?
O1 I1 Rb2 141.6(4) 8_655 . ?
Rb1 I1 Rb2 65.20(4) 5_545 . ?
Rb2 I1 Rb2 114.13(6) 5_455 . ?
O3 I1 Rb1 80.6(3) . . ?
O2 I1 Rb1 129.7(4) . . ?
O1 I1 Rb1 40.3(4) 8_655 . ?
Rb1 I1 Rb1 116.40(6) 5_545 . ?
Rb2 I1 Rb1 63.81(4) 5_455 . ?
Rb2 I1 Rb1 174.86(4) . . ?
O4 I2 O4 98.8(6) 4_755 . ?
O4 I2 O5 100.6(4) 4_755 . ?
O4 I2 O5 100.6(4) . . ?
O4 I2 Rb1 49.4(3) 4_755 6_655 ?
O4 I2 Rb1 49.4(3) . 6_655 ?
O5 I2 Rb1 107.9(4) . 6_655 ?
O4 I2 Rb1 129.9(3) 4_755 6_665 ?
O4 I2 Rb1 129.9(3) . 6_665 ?
O5 I2 Rb1 64.0(4) . 6_665 ?
Rb1 I2 Rb1 171.90(7) 6_655 6_665 ?
O7 I3 O8 100.5(4) . . ?
O7 I3 O6 96.1(4) . . ?
O8 I3 O6 99.7(4) . . ?
O7 I3 Rb2 42.2(3) . 5_455 ?
O8 I3 Rb2 105.7(3) . 5_455 ?
O6 I3 Rb2 53.9(3) . 5_455 ?
O7 I3 Rb1 134.7(3) . 6_655 ?
O8 I3 Rb1 67.6(3) . 6_655 ?
O6 I3 Rb1 128.4(3) . 6_655 ?
Rb2 I3 Rb1 172.88(4) 5_455 6_655 ?
O7 I3 Rb1 38.1(3) . 2_665 ?
O8 I3 Rb1 131.2(3) . 2_665 ?
O6 I3 Rb1 107.4(3) . 2_665 ?
Rb2 I3 Rb1 63.68(4) 5_455 2_665 ?
Rb1 I3 Rb1 118.34(6) 6_655 2_665 ?
O7 I3 Rb2 136.3(3) . . ?
O8 I3 Rb2 42.3(3) . . ?
O6 I3 Rb2 75.0(3) . . ?
Rb2 I3 Rb2 114.84(6) 5_455 . ?
Rb1 I3 Rb2 62.29(4) 6_655 . ?
Rb1 I3 Rb2 173.44(4) 2_665 . ?
I1 O1 Rb1 110.4(6) 8_645 5_545 ?
I1 O1 Rb2 106.2(6) 8_645 . ?
Rb1 O1 Rb2 98.2(4) 5_545 . ?
I1 O2 Ce1 172.3(6) . . ?
I1 O2 Rb2 100.7(4) . . ?
Ce1 O2 Rb2 86.4(3) . . ?
I1 O3 Rb1 109.3(4) . 5_545 ?
I2 O4 Rb1 103.0(4) . 6_655 ?
I2 O5 Ce1 139.2(6) . . ?
I3 O6 Ce1 132.5(5) . 5_445 ?
I3 O6 Rb2 98.9(4) . 5_455 ?
Ce1 O6 Rb2 95.3(3) 5_445 5_455 ?
I3 O7 Rb1 119.1(4) . 2_665 ?
I3 O7 Rb2 113.4(4) . 5_455 ?
Rb1 O7 Rb2 94.5(3) 2_665 5_455 ?
I3 O8 Ce1 146.2(5) . . ?
I3 O8 Rb2 114.4(4) . . ?
Ce1 O8 Rb2 92.1(3) . . ?
Ce1 F1 Rb2 103.9(4) . 1_565 ?

_refine_diff_density_max         1.975
_refine_diff_density_min         -2.190
_refine_diff_density_rms         0.447

