# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1517914'
_audit_update_record             
;
2016-11-18 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce2 I18 K8 O53'
_chemical_formula_weight         3725.24

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'
K K 0.2009 0.2494 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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'
'-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                   18.2793(7)
_cell_length_b                   11.4855(7)
_cell_length_c                   13.2212(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.471(2)
_cell_angle_gamma                90.00
_cell_volume                     2729.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(1)
_cell_measurement_reflns_used    5229
_cell_measurement_theta_min      2.1091
_cell_measurement_theta_max      31.5074

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3292
_exptl_absorpt_coefficient_mu    12.564
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(1)
_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  Molybdenum
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8559
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.09
_reflns_number_total             2410
_reflns_number_gt                2172
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0410P)²+249.4564P] 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     SHELXL
_refine_ls_extinction_coef       0.000152(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2410
_refine_ls_number_parameters     194
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.072
_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 0.0000 0.13442(8) 0.7500 0.0099(2) Uani 1 2 d S . .
I1 I 0.0000 0.62122(12) 0.7500 0.0379(4) Uani 1 2 d S . .
I2 I 0.92919(4) 0.88098(7) 0.55381(6) 0.0179(2) Uani 1 1 d . . .
I3 I 0.12950(4) 0.36539(7) 0.65479(6) 0.0161(2) Uani 1 1 d U . .
I4 I 0.70529(4) 0.60777(6) 0.84771(6) 0.0127(2) Uani 1 1 d . . .
I5 I 0.91652(5) 0.64287(8) 0.04191(7) 0.0265(3) Uani 1 1 d . . .
K1 K 0.84788(19) 0.8731(3) 0.8381(2) 0.0333(7) Uani 1 1 d . . .
K2 K 0.78623(16) 0.6240(3) 0.6081(2) 0.0308(8) Uani 1 1 d . . .
O1 O 0.9409(8) 0.7349(12) 0.9328(11) 0.065(4) Uani 1 1 d . . .
O2 O 0.9247(9) 0.5173(14) 0.6947(12) 0.073(4) Uani 1 1 d U . .
O3 O 0.6205(4) 0.5649(7) 0.7590(6) 0.0175(18) Uani 1 1 d . . .
O4 O 0.9699(17) 0.684(3) 0.862(2) 0.015(7) Uani 0.25 1 d PU . .
O5 O 0.9943(4) 0.9904(8) 0.6214(6) 0.0204(19) Uani 1 1 d . . .
O6 O 0.7326(5) 0.7274(8) 0.7764(7) 0.025(2) Uani 1 1 d . . .
O7 O 0.9024(6) 0.8046(9) 0.6592(7) 0.032(2) Uani 1 1 d . . .
O8 O 0.0497(5) 0.2650(8) 0.6527(7) 0.0216(19) Uani 1 1 d . . .
O9 O 0.1668(6) 0.2930(10) 0.5562(8) 0.039(3) Uani 1 1 d . . .
O10 O 0.7606(5) 0.4967(8) 0.8007(7) 0.027(2) Uani 1 1 d . . .
O11 O 0.9095(5) 0.7697(8) 0.1250(7) 0.026(2) Uani 1 1 d . . .
O12 O 0.8487(5) 0.9705(8) 0.5101(7) 0.025(2) Uani 1 1 d . . .
O13 O 0.0722(5) 0.4771(8) 0.5830(7) 0.0277(13) Uani 1 1 d U . .
O14 O 0.8188(7) 0.6319(10) 0.9971(9) 0.046(3) Uani 1 1 d U . .


_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 2.270(8) . ?
Ce1 O8 2.270(8) 2_556 ?
Ce1 O3 2.325(8) 4_546 ?
Ce1 O3 2.325(8) 3_445 ?
Ce1 O5 2.361(8) 1_445 ?
Ce1 O5 2.361(8) 2_646 ?
Ce1 O11 2.385(8) 5_666 ?
Ce1 O11 2.385(8) 6_466 ?
Ce1 K1 4.390(3) 2_646 ?
Ce1 K1 4.390(3) 1_445 ?
I1 O4 1.82(3) 1_455 ?
I1 O4 1.82(3) 2_656 ?
I1 O2 1.868(16) 1_455 ?
I1 O2 1.868(16) 2_656 ?
I1 K2 4.015(3) 2_656 ?
I1 K2 4.015(3) 1_455 ?
I2 O7 1.789(10) . ?
I2 O12 1.802(9) . ?
I2 O5 1.846(8) . ?
I2 K1 4.067(3) 2_756 ?
I2 K2 4.092(3) . ?
I2 K1 4.096(3) 6_575 ?
I3 O9 1.783(10) . ?
I3 O13 1.812(9) . ?
I3 O8 1.855(8) . ?
I3 K2 4.052(3) 5_666 ?
I4 O6 1.788(9) . ?
I4 O10 1.807(9) . ?
I4 O3 1.834(8) . ?
I4 K1 3.657(3) 4_646 ?
I4 K2 3.736(3) . ?
I4 K1 4.027(3) . ?
I5 O14 1.781(12) 1_554 ?
I5 O11 1.843(8) . ?
I5 O1 1.905(15) 1_554 ?
I5 K1 3.821(3) 1_554 ?
I5 K2 4.073(3) 6_565 ?
K1 O1 2.491(14) . ?
K1 O3 2.665(9) 4_656 ?
K1 O6 2.699(9) . ?
K1 O10 2.828(10) 4_656 ?
K1 O7 2.839(11) . ?
K1 O12 2.896(10) 6_576 ?
K1 O4 3.09(3) . ?
K1 O5 3.140(9) 2_756 ?
K1 I4 3.657(3) 4_656 ?
K1 I5 3.821(3) 1_556 ?
K1 K2 3.931(5) 4_656 ?
K2 O9 2.654(10) 5_666 ?
K2 O6 2.848(10) . ?
K2 O2 2.857(16) . ?
K2 O12 2.882(10) 7_666 ?
K2 O9 2.908(13) 3 ?
K2 O7 2.957(10) . ?
K2 O10 3.045(10) . ?
K2 O14 3.386(12) 6_565 ?
K2 K1 3.931(5) 4_646 ?
K2 I1 4.015(3) 1_655 ?
K2 I3 4.052(3) 5_666 ?
O1 O4 1.30(3) . ?
O1 I5 1.905(15) 1_556 ?
O2 I1 1.868(16) 1_655 ?
O3 Ce1 2.325(8) 3 ?
O3 K1 2.665(9) 4_646 ?
O4 I1 1.82(3) 1_655 ?
O5 Ce1 2.361(8) 1_665 ?
O5 K1 3.140(9) 2_756 ?
O9 K2 2.654(10) 5_666 ?
O9 K2 2.908(13) 3_445 ?
O10 K1 2.828(10) 4_646 ?
O11 Ce1 2.385(8) 5_666 ?
O12 K2 2.882(9) 7_666 ?
O12 K1 2.896(10) 6_575 ?
O14 I5 1.781(12) 1_556 ?
O14 K2 3.386(12) 6_566 ?

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 O8 97.3(5) . 2_556 ?
O8 Ce1 O3 132.1(3) . 4_546 ?
O8 Ce1 O3 77.5(3) 2_556 4_546 ?
O8 Ce1 O3 77.5(3) . 3_445 ?
O8 Ce1 O3 132.1(3) 2_556 3_445 ?
O3 Ce1 O3 139.8(4) 4_546 3_445 ?
O8 Ce1 O5 91.4(3) . 1_445 ?
O8 Ce1 O5 154.3(3) 2_556 1_445 ?
O3 Ce1 O5 78.8(3) 4_546 1_445 ?
O3 Ce1 O5 73.3(3) 3_445 1_445 ?
O8 Ce1 O5 154.3(3) . 2_646 ?
O8 Ce1 O5 91.4(3) 2_556 2_646 ?
O3 Ce1 O5 73.3(3) 4_546 2_646 ?
O3 Ce1 O5 78.8(3) 3_445 2_646 ?
O5 Ce1 O5 91.0(4) 1_445 2_646 ?
O8 Ce1 O11 77.8(3) . 5_666 ?
O8 Ce1 O11 66.5(3) 2_556 5_666 ?
O3 Ce1 O11 136.5(3) 4_546 5_666 ?
O3 Ce1 O11 65.9(3) 3_445 5_666 ?
O5 Ce1 O11 139.2(3) 1_445 5_666 ?
O5 Ce1 O11 83.7(3) 2_646 5_666 ?
O8 Ce1 O11 66.5(3) . 6_466 ?
O8 Ce1 O11 77.8(3) 2_556 6_466 ?
O3 Ce1 O11 65.9(3) 4_546 6_466 ?
O3 Ce1 O11 136.5(3) 3_445 6_466 ?
O5 Ce1 O11 83.7(3) 1_445 6_466 ?
O5 Ce1 O11 139.2(3) 2_646 6_466 ?
O11 Ce1 O11 125.0(5) 5_666 6_466 ?
O8 Ce1 K1 87.9(2) . 2_646 ?
O8 Ce1 K1 160.0(2) 2_556 2_646 ?
O3 Ce1 K1 113.0(2) 4_546 2_646 ?
O3 Ce1 K1 30.6(2) 3_445 2_646 ?
O5 Ce1 K1 43.7(2) 1_445 2_646 ?
O5 Ce1 K1 76.4(2) 2_646 2_646 ?
O11 Ce1 K1 96.1(2) 5_666 2_646 ?
O11 Ce1 K1 121.7(2) 6_466 2_646 ?
O8 Ce1 K1 160.0(2) . 1_445 ?
O8 Ce1 K1 87.9(2) 2_556 1_445 ?
O3 Ce1 K1 30.6(2) 4_546 1_445 ?
O3 Ce1 K1 113.0(2) 3_445 1_445 ?
O5 Ce1 K1 76.4(2) 1_445 1_445 ?
O5 Ce1 K1 43.7(2) 2_646 1_445 ?
O11 Ce1 K1 121.7(2) 5_666 1_445 ?
O11 Ce1 K1 96.1(2) 6_466 1_445 ?
K1 Ce1 K1 93.74(10) 2_646 1_445 ?
O4 I1 O4 133(2) 1_455 2_656 ?
O4 I1 O2 105.1(11) 1_455 1_455 ?
O4 I1 O2 104.3(11) 2_656 1_455 ?
O4 I1 O2 104.3(11) 1_455 2_656 ?
O4 I1 O2 105.1(11) 2_656 2_656 ?
O2 I1 O2 100.6(10) 1_455 2_656 ?
O4 I1 K2 91.7(10) 1_455 2_656 ?
O4 I1 K2 87.9(10) 2_656 2_656 ?
O2 I1 K2 140.7(5) 1_455 2_656 ?
O2 I1 K2 40.2(5) 2_656 2_656 ?
O4 I1 K2 87.9(10) 1_455 1_455 ?
O4 I1 K2 91.7(10) 2_656 1_455 ?
O2 I1 K2 40.2(5) 1_455 1_455 ?
O2 I1 K2 140.7(5) 2_656 1_455 ?
K2 I1 K2 179.10(11) 2_656 1_455 ?
O7 I2 O12 101.9(4) . . ?
O7 I2 O5 101.6(4) . . ?
O12 I2 O5 100.6(4) . . ?
O7 I2 K1 96.6(3) . 2_756 ?
O12 I2 K1 146.4(3) . 2_756 ?
O5 I2 K1 47.8(3) . 2_756 ?
O7 I2 K2 40.1(3) . . ?
O12 I2 K2 87.6(3) . . ?
O5 I2 K2 141.5(3) . . ?
K1 I2 K2 123.60(7) 2_756 . ?
O7 I2 K1 139.8(3) . 6_575 ?
O12 I2 K1 38.0(3) . 6_575 ?
O5 I2 K1 89.3(3) . 6_575 ?
K1 I2 K1 118.27(5) 2_756 6_575 ?
K2 I2 K1 117.21(7) . 6_575 ?
O9 I3 O13 102.1(5) . . ?
O9 I3 O8 95.9(4) . . ?
O13 I3 O8 93.1(4) . . ?
O9 I3 K2 29.7(4) . 5_666 ?
O13 I3 K2 78.7(3) . 5_666 ?
O8 I3 K2 115.2(3) . 5_666 ?
O6 I4 O10 97.7(4) . . ?
O6 I4 O3 98.8(4) . . ?
O10 I4 O3 93.0(4) . . ?
O6 I4 K1 106.1(3) . 4_646 ?
O10 I4 K1 49.2(3) . 4_646 ?
O3 I4 K1 44.1(3) . 4_646 ?
O6 I4 K2 47.4(3) . . ?
O10 I4 K2 53.9(3) . . ?
O3 I4 K2 83.7(3) . . ?
K1 I4 K2 64.22(8) 4_646 . ?
O6 I4 K1 32.6(3) . . ?
O10 I4 K1 96.7(3) . . ?
O3 I4 K1 131.3(3) . . ?
K1 I4 K1 129.12(3) 4_646 . ?
K2 I4 K1 64.99(7) . . ?
O14 I5 O11 94.6(5) 1_554 . ?
O14 I5 O1 98.4(6) 1_554 1_554 ?
O11 I5 O1 93.7(5) . 1_554 ?
O14 I5 K1 68.5(4) 1_554 1_554 ?
O11 I5 K1 79.9(3) . 1_554 ?
O1 I5 K1 34.3(4) 1_554 1_554 ?
O14 I5 K2 55.1(4) 1_554 6_565 ?
O11 I5 K2 111.1(3) . 6_565 ?
O1 I5 K2 143.8(4) 1_554 6_565 ?
K1 I5 K2 122.85(7) 1_554 6_565 ?
O1 K1 O3 125.5(4) . 4_656 ?
O1 K1 O6 100.4(4) . . ?
O3 K1 O6 126.4(3) 4_656 . ?
O1 K1 O10 168.7(4) . 4_656 ?
O3 K1 O10 57.4(2) 4_656 4_656 ?
O6 K1 O10 72.4(3) . 4_656 ?
O1 K1 O7 86.1(4) . . ?
O3 K1 O7 71.8(3) 4_656 . ?
O6 K1 O7 87.1(3) . . ?
O10 K1 O7 84.8(3) 4_656 . ?
O1 K1 O12 95.4(4) . 6_576 ?
O3 K1 O12 84.0(3) 4_656 6_576 ?
O6 K1 O12 120.9(3) . 6_576 ?
O10 K1 O12 95.8(3) 4_656 6_576 ?
O7 K1 O12 150.9(3) . 6_576 ?
O1 K1 O4 24.0(7) . . ?
O3 K1 O4 114.4(6) 4_656 . ?
O6 K1 O4 96.0(6) . . ?
O10 K1 O4 145.8(6) 4_656 . ?
O7 K1 O4 62.2(6) . . ?
O12 K1 O4 117.1(6) 6_576 . ?
O1 K1 O5 70.5(4) . 2_756 ?
O3 K1 O5 56.9(2) 4_656 2_756 ?
O6 K1 O5 163.8(3) . 2_756 ?
O10 K1 O5 114.2(2) 4_656 2_756 ?
O7 K1 O5 79.1(3) . 2_756 ?
O12 K1 O5 74.1(2) 6_576 2_756 ?
O4 K1 O5 70.1(6) . 2_756 ?
O1 K1 I4 151.8(4) . 4_656 ?
O3 K1 I4 28.60(17) 4_656 4_656 ?
O6 K1 I4 99.0(2) . 4_656 ?
O10 K1 I4 28.90(18) 4_656 4_656 ?
O7 K1 I4 74.7(2) . 4_656 ?
O12 K1 I4 91.9(2) 6_576 4_656 ?
O4 K1 I4 133.2(6) . 4_656 ?
O5 K1 I4 85.54(16) 2_756 4_656 ?
O1 K1 I5 25.5(4) . 1_556 ?
O3 K1 I5 147.1(2) 4_656 1_556 ?
O6 K1 I5 85.5(2) . 1_556 ?
O10 K1 I5 155.1(2) 4_656 1_556 ?
O7 K1 I5 106.0(2) . 1_556 ?
O12 K1 I5 85.5(2) 6_576 1_556 ?
O4 K1 I5 45.9(6) . 1_556 ?
O5 K1 I5 90.16(17) 2_756 1_556 ?
I4 K1 I5 175.45(10) 4_656 1_556 ?
O1 K1 K2 140.1(4) . 4_656 ?
O3 K1 K2 71.2(2) 4_656 4_656 ?
O6 K1 K2 91.8(2) . 4_656 ?
O10 K1 K2 50.4(2) 4_656 4_656 ?
O7 K1 K2 132.7(2) . 4_656 ?
O12 K1 K2 46.98(19) 6_576 4_656 ?
O4 K1 K2 163.7(6) . 4_656 ?
O5 K1 K2 103.79(18) 2_756 4_656 ?
I4 K1 K2 58.86(7) 4_656 4_656 ?
I5 K1 K2 121.02(10) 1_556 4_656 ?
O1 K1 I4 83.6(4) . . ?
O3 K1 I4 147.0(2) 4_656 . ?
O6 K1 I4 20.92(19) . . ?
O10 K1 I4 91.08(19) 4_656 . ?
O7 K1 I4 98.3(2) . . ?
O12 K1 I4 110.8(2) 6_576 . ?
O4 K1 I4 85.7(6) . . ?
O5 K1 I4 154.02(18) 2_756 . ?
I4 K1 I4 118.97(8) 4_656 . ?
I5 K1 I4 65.51(5) 1_556 . ?
K2 K1 I4 96.92(9) 4_656 . ?
O9 K2 O6 134.2(3) 5_666 . ?
O9 K2 O2 95.0(4) 5_666 . ?
O6 K2 O2 105.8(4) . . ?
O9 K2 O12 93.6(3) 5_666 7_666 ?
O6 K2 O12 101.4(3) . 7_666 ?
O2 K2 O12 131.6(4) . 7_666 ?
O9 K2 O9 84.7(3) 5_666 3 ?
O6 K2 O9 63.6(3) . 3 ?
O2 K2 O9 162.3(4) . 3 ?
O12 K2 O9 65.9(3) 7_666 3 ?
O9 K2 O7 67.0(3) 5_666 . ?
O6 K2 O7 82.2(3) . . ?
O2 K2 O7 70.3(4) . . ?
O12 K2 O7 153.7(3) 7_666 . ?
O9 K2 O7 93.6(3) 3 . ?
O9 K2 O10 168.2(3) 5_666 . ?
O6 K2 O10 54.6(3) . . ?
O2 K2 O10 73.7(4) . . ?
O12 K2 O10 91.5(3) 7_666 . ?
O9 K2 O10 107.2(3) 3 . ?
O7 K2 O10 111.0(3) . . ?
O9 K2 O14 81.3(3) 5_666 6_565 ?
O6 K2 O14 144.4(3) . 6_565 ?
O2 K2 O14 65.7(4) . 6_565 ?
O12 K2 O14 68.8(3) 7_666 6_565 ?
O9 K2 O14 131.3(3) 3 6_565 ?
O7 K2 O14 122.2(3) . 6_565 ?
O10 K2 O14 90.7(3) . 6_565 ?
O9 K2 I4 161.5(3) 5_666 . ?
O6 K2 I4 27.52(18) . . ?
O2 K2 I4 95.6(3) . . ?
O12 K2 I4 90.54(19) 7_666 . ?
O9 K2 I4 80.7(2) 3 . ?
O7 K2 I4 102.7(2) . . ?
O10 K2 I4 28.65(17) . . ?
O14 K2 I4 116.9(2) 6_565 . ?
O9 K2 K1 135.8(2) 5_666 4_646 ?
O6 K2 K1 81.37(19) . 4_646 ?
O2 K2 K1 98.6(3) . 4_646 ?
O12 K2 K1 47.29(19) 7_666 4_646 ?
O9 K2 K1 93.8(2) 3 4_646 ?
O7 K2 K1 156.7(2) . 4_646 ?
O10 K2 K1 45.68(18) . 4_646 ?
O14 K2 K1 66.8(2) 6_565 4_646 ?
I4 K2 K1 56.92(6) . 4_646 ?
O9 K2 I1 87.3(3) 5_666 1_655 ?
O6 K2 I1 94.73(19) . 1_655 ?
O2 K2 I1 25.0(3) . 1_655 ?
O12 K2 I1 156.2(2) 7_666 1_655 ?
O9 K2 I1 137.8(2) 3 1_655 ?
O7 K2 I1 45.7(2) . 1_655 ?
O10 K2 I1 83.69(17) . 1_655 ?
O14 K2 I1 87.9(2) 6_565 1_655 ?
I4 K2 I1 96.05(7) . 1_655 ?
K1 K2 I1 119.72(9) 4_646 1_655 ?
O9 K2 I3 19.4(2) 5_666 5_666 ?
O6 K2 I3 153.6(2) . 5_666 ?
O2 K2 I3 84.8(3) . 5_666 ?
O12 K2 I3 88.12(19) 7_666 5_666 ?
O9 K2 I3 99.4(2) 3 5_666 ?
O7 K2 I3 78.8(2) . 5_666 ?
O10 K2 I3 150.7(2) . 5_666 ?
O14 K2 I3 62.0(2) 6_565 5_666 ?
I4 K2 I3 178.51(10) . 5_666 ?
K1 K2 I3 121.61(10) 4_646 5_666 ?
I1 K2 I3 84.92(6) 1_655 5_666 ?
O4 O1 I5 118.8(17) . 1_556 ?
O4 O1 K1 104.7(16) . . ?
I5 O1 K1 120.1(7) 1_556 . ?
I1 O2 K2 114.8(7) 1_655 . ?
I4 O3 Ce1 128.6(4) . 3 ?
I4 O3 K1 107.3(3) . 4_646 ?
Ce1 O3 K1 123.1(3) 3 4_646 ?
O1 O4 I1 172(3) . 1_655 ?
O1 O4 K1 51.3(13) . . ?
I1 O4 K1 121.2(14) 1_655 . ?
I2 O5 Ce1 140.0(4) . 1_665 ?
I2 O5 K1 106.4(4) . 2_756 ?
Ce1 O5 K1 105.0(3) 1_665 2_756 ?
I4 O6 K1 126.5(4) . . ?
I4 O6 K2 105.1(4) . . ?
K1 O6 K2 97.7(3) . . ?
I2 O7 K1 134.5(5) . . ?
I2 O7 K2 116.9(4) . . ?
K1 O7 K2 92.2(3) . . ?
I3 O8 Ce1 142.8(4) . . ?
I3 O9 K2 130.9(6) . 5_666 ?
I3 O9 K2 120.6(5) . 3_445 ?
K2 O9 K2 95.3(3) 5_666 3_445 ?
I4 O10 K1 102.0(4) . 4_646 ?
I4 O10 K2 97.4(4) . . ?
K1 O10 K2 83.9(3) 4_646 . ?
I5 O11 Ce1 131.5(4) . 5_666 ?
I2 O12 K2 121.8(4) . 7_666 ?
I2 O12 K1 119.5(4) . 6_575 ?
K2 O12 K1 85.7(3) 7_666 6_575 ?
I5 O14 K2 99.3(5) 1_556 6_566 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.423
_refine_diff_density_min         -3.768
_refine_diff_density_rms         0.323
