# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2094057'
loop_
_audit_author_name
_audit_author_address
'Gabriel Murphy'
;Forschungszentrum Juelich
Germany
;
_audit_update_record             
;
2021-07-02 deposited with the CCDC.	2021-11-05 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         ?
_chemical_formula_sum            'I K O14 Rb U3'
_chemical_formula_weight         1189.56

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'
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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_H-M_alt        'P 3 1 m'
_space_group_name_Hall           'P 3 -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'
'-y, x-y, z'
'y, x, z'
'-x+y, -x, z'
'-x, -x+y, z'
'x-y, -y, z'

_cell_length_a                   7.1406(5)
_cell_length_b                   7.1406(5)
_cell_length_c                   7.4646(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     329.61(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3469
_cell_measurement_theta_min      2.729
_cell_measurement_theta_max      32.544

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.993
_exptl_crystal_F_000             497
_exptl_transmission_factor_min   0
_exptl_transmission_factor_max   0
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.6
_exptl_absorpt_coefficient_mu    43.152
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3315
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.729
_diffrn_reflns_theta_max         30.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_reflns_number_total             755
_reflns_number_gt                665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_max     0.976
_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.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+2.1869P] 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 268 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         755
_refine_ls_number_parameters     50
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002

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
U1 U 0.61859(17) 0.000000 0.5475(6) 0.0142(3) Uani 1 2 d S T P . .
I1 I 1.000000 0.000000 0.0931(15) 0.025(2) Uani 0.5 6 d S T P . .
I2 I 1.000000 0.000000 1.0039(15) 0.025(2) Uani 0.4998 6 d S T P . .
Rb1 Rb 0.666667 0.333333 1.0479(10) 0.0275(15) Uani 0.5 3 d S TU P . .
K1 K 0.666667 0.333333 1.0479(10) 0.0275(15) Uani 0.5 3 d S TU P . .
O1 O 0.585(7) 0.000000 0.783(7) 0.062(3) Uani 1 2 d S TU P . .
O2 O 0.645(5) 0.000000 0.315(5) 0.040(8) Uani 1 2 d S TU P . .
O3 O 0.666667 0.333333 0.538(7) 0.027(8) Uani 1 3 d S T P . .
O4A O 1.233(9) 0.000000 0.987(9) 0.024(12) Uiso 0.5 2 d S . P . .
O4B O 1.234(9) 0.000000 0.106(9) 0.025(13) Uiso 0.5 2 d S . P . .
O5A O 1.000000 0.271(8) 0.487(8) 0.022(12) Uiso 0.5 2 d S . P . .
O5B O 1.000000 0.263(9) 0.613(8) 0.024(12) Uiso 0.5 2 d S . 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
U1 O2 1.74(4) . ?
U1 O1 1.77(6) . ?
U1 O3 2.2295(17) . ?
U1 O3 2.2295(17) 3_545 ?
U1 O5B 2.464(17) 2_645 ?
U1 O5B 2.464(18) . ?
U1 O5A 2.470(17) . ?
U1 O5A 2.470(17) 2_645 ?
U1 O5A 2.52(6) 3_545 ?
U1 O5B 2.59(6) 3_545 ?
U1 U1 3.8598(8) 2_545 ?
U1 U1 3.8598(8) 4_665 ?
I1 I2 0.666(10) 1_554 ?
I1 O4B 1.67(6) 4_765 ?
I1 O4B 1.67(6) 2_645 ?
I1 O4B 1.67(6) . ?
I1 O4A 1.84(6) 4_764 ?
I1 O4A 1.84(6) 2_644 ?
I1 O4A 1.84(6) 1_554 ?
I1 Rb1 4.1364(13) 1_544 ?
I1 Rb1 4.1364(13) 3_544 ?
I1 Rb1 4.1364(13) 3_654 ?
I1 Rb1 4.1364(13) 1_654 ?
I1 Rb1 4.1365(13) 1_554 ?
I2 O4A 1.67(6) 4_765 ?
I2 O4A 1.67(6) 2_645 ?
I2 O4A 1.67(6) . ?
I2 O4B 1.84(6) 2_646 ?
I2 O4B 1.84(6) 1_556 ?
I2 O4B 1.84(6) 4_766 ?
I2 Rb1 4.1357(13) 1_655 ?
I2 Rb1 4.1357(13) 3_655 ?
I2 Rb1 4.1357(13) 3_545 ?
I2 Rb1 4.1357(13) 1_545 ?
I2 Rb1 4.1357(13) . ?
Rb1 O4B 2.84(4) 2_646 ?
Rb1 O4B 2.84(4) 1_456 ?
Rb1 O4B 2.84(4) 4_776 ?
Rb1 O4A 2.84(4) 2_645 ?
Rb1 O4A 2.84(4) 1_455 ?
Rb1 O4A 2.84(4) 4_775 ?
Rb1 O1 2.92(4) . ?
Rb1 O1 2.92(4) 2_655 ?
Rb1 O1 2.92(4) 4_665 ?
Rb1 O2 3.05(3) 2_656 ?
Rb1 O2 3.05(3) 1_556 ?
Rb1 O2 3.05(3) 4_666 ?
K1 O4B 2.84(4) 2_646 ?
K1 O4B 2.84(4) 1_456 ?
K1 O4B 2.84(4) 4_776 ?
K1 O4A 2.84(4) 2_645 ?
K1 O4A 2.84(4) 1_455 ?
K1 O4A 2.84(4) 4_775 ?
K1 O1 2.92(4) . ?
K1 O1 2.92(4) 2_655 ?
K1 O1 2.92(4) 4_665 ?
K1 O2 3.05(3) 2_656 ?
K1 O2 3.05(3) 1_556 ?
K1 O2 3.05(3) 4_666 ?
O4A O4B 0.89(5) 1_556 ?
O5A O5B 0.95(6) . ?

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 U1 O1 178.3(18) . . ?
O2 U1 O3 90.6(13) . . ?
O1 U1 O3 88.8(14) . . ?
O2 U1 O3 90.6(13) . 3_545 ?
O1 U1 O3 88.8(14) . 3_545 ?
O3 U1 O3 135.2(2) . 3_545 ?
O2 U1 O5B 97.0(16) . 2_645 ?
O1 U1 O5B 84.3(18) . 2_645 ?
O3 U1 O5B 153.0(14) . 2_645 ?
O3 U1 O5B 70.8(16) 3_545 2_645 ?
O2 U1 O5B 97.0(16) . . ?
O1 U1 O5B 84.3(18) . . ?
O3 U1 O5B 70.8(16) . . ?
O3 U1 O5B 153.0(13) 3_545 . ?
O5B U1 O5B 82(3) 2_645 . ?
O2 U1 O5A 75.0(16) . . ?
O1 U1 O5A 106.2(18) . . ?
O3 U1 O5A 68.7(15) . . ?
O3 U1 O5A 153.1(13) 3_545 . ?
O5B U1 O5A 88.2(16) 2_645 . ?
O5B U1 O5A 22.2(13) . . ?
O2 U1 O5A 75.0(16) . 2_645 ?
O1 U1 O5A 106.2(18) . 2_645 ?
O3 U1 O5A 153.1(13) . 2_645 ?
O3 U1 O5A 68.7(15) 3_545 2_645 ?
O5B U1 O5A 22.2(13) 2_645 2_645 ?
O5B U1 O5A 88.2(16) . 2_645 ?
O5A U1 O5A 85(3) . 2_645 ?
O2 U1 O5A 85.7(18) . 3_545 ?
O1 U1 O5A 93(2) . 3_545 ?
O3 U1 O5A 67.7(2) . 3_545 ?
O3 U1 O5A 67.7(2) 3_545 3_545 ?
O5B U1 O5A 138.5(15) 2_645 3_545 ?
O5B U1 O5A 138.5(15) . 3_545 ?
O5A U1 O5A 131.8(16) . 3_545 ?
O5A U1 O5A 131.8(16) 2_645 3_545 ?
O2 U1 O5B 107.0(18) . 3_545 ?
O1 U1 O5B 71(2) . 3_545 ?
O3 U1 O5B 68.5(3) . 3_545 ?
O3 U1 O5B 68.5(3) 3_545 3_545 ?
O5B U1 O5B 132.4(18) 2_645 3_545 ?
O5B U1 O5B 132.4(18) . 3_545 ?
O5A U1 O5B 137.1(14) . 3_545 ?
O5A U1 O5B 137.1(14) 2_645 3_545 ?
O5A U1 O5B 21.3(13) 3_545 3_545 ?
O2 U1 U1 94.8(10) . 2_545 ?
O1 U1 U1 83.9(12) . 2_545 ?
O3 U1 U1 105.33(6) . 2_545 ?
O3 U1 U1 30.05(7) 3_545 2_545 ?
O5B U1 U1 99.8(15) 2_645 2_545 ?
O5B U1 U1 167.6(13) . 2_545 ?
O5A U1 U1 167.8(13) . 2_545 ?
O5A U1 U1 98.5(13) 2_645 2_545 ?
O5A U1 U1 38.9(3) 3_545 2_545 ?
O5B U1 U1 39.0(3) 3_545 2_545 ?
O2 U1 U1 94.8(9) . 4_665 ?
O1 U1 U1 83.9(12) . 4_665 ?
O3 U1 U1 30.05(7) . 4_665 ?
O3 U1 U1 105.33(6) 3_545 4_665 ?
O5B U1 U1 167.6(13) 2_645 4_665 ?
O5B U1 U1 99.8(14) . 4_665 ?
O5A U1 U1 98.5(13) . 4_665 ?
O5A U1 U1 167.8(13) 2_645 4_665 ?
O5A U1 U1 38.9(3) 3_545 4_665 ?
O5B U1 U1 39.0(3) 3_545 4_665 ?
U1 U1 U1 75.33(6) 2_545 4_665 ?
I2 I1 O4B 93(2) 1_554 4_765 ?
I2 I1 O4B 93(2) 1_554 2_645 ?
O4B I1 O4B 119.7(5) 4_765 2_645 ?
I2 I1 O4B 93(2) 1_554 . ?
O4B I1 O4B 119.7(5) 4_765 . ?
O4B I1 O4B 119.7(5) 2_645 . ?
I2 I1 O4A 65(2) 1_554 4_764 ?
O4B I1 O4A 28.7(19) 4_765 4_764 ?
O4B I1 O4A 118.4(14) 2_645 4_764 ?
O4B I1 O4A 118.4(14) . 4_764 ?
I2 I1 O4A 65(2) 1_554 2_644 ?
O4B I1 O4A 118.4(14) 4_765 2_644 ?
O4B I1 O4A 28.7(19) 2_645 2_644 ?
O4B I1 O4A 118.4(14) . 2_644 ?
O4A I1 O4A 103(3) 4_764 2_644 ?
I2 I1 O4A 65(2) 1_554 1_554 ?
O4B I1 O4A 118.4(14) 4_765 1_554 ?
O4B I1 O4A 118.4(14) 2_645 1_554 ?
O4B I1 O4A 28.7(19) . 1_554 ?
O4A I1 O4A 103(3) 4_764 1_554 ?
O4A I1 O4A 103(3) 2_644 1_554 ?
I2 I1 Rb1 85.3(2) 1_554 1_544 ?
O4B I1 Rb1 31.0(6) 4_765 1_544 ?
O4B I1 Rb1 150.04(15) 2_645 1_544 ?
O4B I1 Rb1 90.3(2) . 1_544 ?
O4A I1 Rb1 35.4(11) 4_764 1_544 ?
O4A I1 Rb1 138.2(14) 2_644 1_544 ?
O4A I1 Rb1 88.00(16) 1_554 1_544 ?
I2 I1 Rb1 85.3(2) 1_554 3_544 ?
O4B I1 Rb1 31.0(6) 4_765 3_544 ?
O4B I1 Rb1 90.3(2) 2_645 3_544 ?
O4B I1 Rb1 150.04(15) . 3_544 ?
O4A I1 Rb1 35.4(11) 4_764 3_544 ?
O4A I1 Rb1 88.00(17) 2_644 3_544 ?
O4A I1 Rb1 138.2(14) 1_554 3_544 ?
Rb1 I1 Rb1 59.78(2) 1_544 3_544 ?
I2 I1 Rb1 85.3(2) 1_554 3_654 ?
O4B I1 Rb1 150.04(16) 4_765 3_654 ?
O4B I1 Rb1 31.0(6) 2_645 3_654 ?
O4B I1 Rb1 90.3(2) . 3_654 ?
O4A I1 Rb1 138.2(14) 4_764 3_654 ?
O4A I1 Rb1 35.4(11) 2_644 3_654 ?
O4A I1 Rb1 88.00(16) 1_554 3_654 ?
Rb1 I1 Rb1 170.6(4) 1_544 3_654 ?
Rb1 I1 Rb1 119.34(6) 3_544 3_654 ?
I2 I1 Rb1 85.3(2) 1_554 1_654 ?
O4B I1 Rb1 150.04(15) 4_765 1_654 ?
O4B I1 Rb1 90.3(2) 2_645 1_654 ?
O4B I1 Rb1 31.0(6) . 1_654 ?
O4A I1 Rb1 138.2(14) 4_764 1_654 ?
O4A I1 Rb1 88.00(16) 2_644 1_654 ?
O4A I1 Rb1 35.4(11) 1_554 1_654 ?
Rb1 I1 Rb1 119.34(6) 1_544 1_654 ?
Rb1 I1 Rb1 170.6(4) 3_544 1_654 ?
Rb1 I1 Rb1 59.78(2) 3_654 1_654 ?
I2 I1 Rb1 85.3(2) 1_554 1_554 ?
O4B I1 Rb1 90.3(2) 4_765 1_554 ?
O4B I1 Rb1 31.0(6) 2_645 1_554 ?
O4B I1 Rb1 150.04(15) . 1_554 ?
O4A I1 Rb1 88.00(17) 4_764 1_554 ?
O4A I1 Rb1 35.4(11) 2_644 1_554 ?
O4A I1 Rb1 138.2(14) 1_554 1_554 ?
Rb1 I1 Rb1 119.34(6) 1_544 1_554 ?
Rb1 I1 Rb1 59.78(2) 3_544 1_554 ?
Rb1 I1 Rb1 59.78(2) 3_654 1_554 ?
Rb1 I1 Rb1 119.34(6) 1_654 1_554 ?
I1 I2 O4A 94(2) 1_556 4_765 ?
I1 I2 O4A 94(2) 1_556 2_645 ?
O4A I2 O4A 119.5(6) 4_765 2_645 ?
I1 I2 O4A 94(2) 1_556 . ?
O4A I2 O4A 119.5(6) 4_765 . ?
O4A I2 O4A 119.5(6) 2_645 . ?
I1 I2 O4B 65(2) 1_556 2_646 ?
O4A I2 O4B 119.0(13) 4_765 2_646 ?
O4A I2 O4B 28.8(19) 2_645 2_646 ?
O4A I2 O4B 119.0(13) . 2_646 ?
I1 I2 O4B 65(2) 1_556 1_556 ?
O4A I2 O4B 119.0(13) 4_765 1_556 ?
O4A I2 O4B 119.0(13) 2_645 1_556 ?
O4A I2 O4B 28.8(19) . 1_556 ?
O4B I2 O4B 104(2) 2_646 1_556 ?
I1 I2 O4B 65(2) 1_556 4_766 ?
O4A I2 O4B 28.8(19) 4_765 4_766 ?
O4A I2 O4B 119.0(13) 2_645 4_766 ?
O4A I2 O4B 119.0(13) . 4_766 ?
O4B I2 O4B 104(2) 2_646 4_766 ?
O4B I2 O4B 104(2) 1_556 4_766 ?
I1 I2 Rb1 85.4(2) 1_556 1_655 ?
O4A I2 Rb1 150.09(7) 4_765 1_655 ?
O4A I2 Rb1 90.3(2) 2_645 1_655 ?
O4A I2 Rb1 31.2(7) . 1_655 ?
O4B I2 Rb1 88.11(17) 2_646 1_655 ?
O4B I2 Rb1 35.1(11) 1_556 1_655 ?
O4B I2 Rb1 138.8(14) 4_766 1_655 ?
I1 I2 Rb1 85.4(2) 1_556 3_655 ?
O4A I2 Rb1 150.09(8) 4_765 3_655 ?
O4A I2 Rb1 31.2(7) 2_645 3_655 ?
O4A I2 Rb1 90.3(2) . 3_655 ?
O4B I2 Rb1 35.1(11) 2_646 3_655 ?
O4B I2 Rb1 88.11(17) 1_556 3_655 ?
O4B I2 Rb1 138.8(14) 4_766 3_655 ?
Rb1 I2 Rb1 59.79(2) 1_655 3_655 ?
I1 I2 Rb1 85.4(2) 1_556 3_545 ?
O4A I2 Rb1 31.2(7) 4_765 3_545 ?
O4A I2 Rb1 90.3(2) 2_645 3_545 ?
O4A I2 Rb1 150.09(9) . 3_545 ?
O4B I2 Rb1 88.11(17) 2_646 3_545 ?
O4B I2 Rb1 138.8(14) 1_556 3_545 ?
O4B I2 Rb1 35.1(11) 4_766 3_545 ?
Rb1 I2 Rb1 170.9(4) 1_655 3_545 ?
Rb1 I2 Rb1 119.38(6) 3_655 3_545 ?
I1 I2 Rb1 85.4(2) 1_556 1_545 ?
O4A I2 Rb1 31.2(7) 4_765 1_545 ?
O4A I2 Rb1 150.09(9) 2_645 1_545 ?
O4A I2 Rb1 90.3(2) . 1_545 ?
O4B I2 Rb1 138.8(14) 2_646 1_545 ?
O4B I2 Rb1 88.11(17) 1_556 1_545 ?
O4B I2 Rb1 35.1(11) 4_766 1_545 ?
Rb1 I2 Rb1 119.38(6) 1_655 1_545 ?
Rb1 I2 Rb1 170.9(4) 3_655 1_545 ?
Rb1 I2 Rb1 59.79(2) 3_545 1_545 ?
I1 I2 Rb1 85.4(2) 1_556 . ?
O4A I2 Rb1 90.34(19) 4_765 . ?
O4A I2 Rb1 31.2(7) 2_645 . ?
O4A I2 Rb1 150.09(9) . . ?
O4B I2 Rb1 35.1(11) 2_646 . ?
O4B I2 Rb1 138.8(14) 1_556 . ?
O4B I2 Rb1 88.11(16) 4_766 . ?
Rb1 I2 Rb1 119.38(6) 1_655 . ?
Rb1 I2 Rb1 59.79(2) 3_655 . ?
Rb1 I2 Rb1 59.79(2) 3_545 . ?
Rb1 I2 Rb1 119.38(6) 1_545 . ?
O4B Rb1 O4B 117.7(8) 2_646 1_456 ?
O4B Rb1 O4B 117.7(8) 2_646 4_776 ?
O4B Rb1 O4B 117.7(7) 1_456 4_776 ?
O4B Rb1 O4A 18.0(11) 2_646 2_645 ?
O4B Rb1 O4A 120.7(15) 1_456 2_645 ?
O4B Rb1 O4A 120.9(15) 4_776 2_645 ?
O4B Rb1 O4A 120.9(15) 2_646 1_455 ?
O4B Rb1 O4A 18.0(11) 1_456 1_455 ?
O4B Rb1 O4A 120.7(15) 4_776 1_455 ?
O4A Rb1 O4A 117.5(8) 2_645 1_455 ?
O4B Rb1 O4A 120.7(15) 2_646 4_775 ?
O4B Rb1 O4A 120.9(15) 1_456 4_775 ?
O4B Rb1 O4A 18.0(11) 4_776 4_775 ?
O4A Rb1 O4A 117.5(8) 2_645 4_775 ?
O4A Rb1 O4A 117.5(8) 1_455 4_775 ?
O4B Rb1 O1 75.6(16) 2_646 . ?
O4B Rb1 O1 74.3(15) 1_456 . ?
O4B Rb1 O1 146.2(17) 4_776 . ?
O4A Rb1 O1 62.5(15) 2_645 . ?
O4A Rb1 O1 61.3(15) 1_455 . ?
O4A Rb1 O1 128.2(17) 4_775 . ?
O4B Rb1 O1 74.3(15) 2_646 2_655 ?
O4B Rb1 O1 146.2(17) 1_456 2_655 ?
O4B Rb1 O1 75.6(16) 4_776 2_655 ?
O4A Rb1 O1 61.3(15) 2_645 2_655 ?
O4A Rb1 O1 128.2(17) 1_455 2_655 ?
O4A Rb1 O1 62.5(15) 4_775 2_655 ?
O1 Rb1 O1 79.2(13) . 2_655 ?
O4B Rb1 O1 146.2(17) 2_646 4_665 ?
O4B Rb1 O1 75.6(16) 1_456 4_665 ?
O4B Rb1 O1 74.3(15) 4_776 4_665 ?
O4A Rb1 O1 128.2(17) 2_645 4_665 ?
O4A Rb1 O1 62.5(15) 1_455 4_665 ?
O4A Rb1 O1 61.3(15) 4_775 4_665 ?
O1 Rb1 O1 79.2(13) . 4_665 ?
O1 Rb1 O1 79.2(13) 2_655 4_665 ?
O4B Rb1 O2 68.6(13) 2_646 2_656 ?
O4B Rb1 O2 129.6(16) 1_456 2_656 ?
O4B Rb1 O2 55.0(13) 4_776 2_656 ?
O4A Rb1 O2 80.8(13) 2_645 2_656 ?
O4A Rb1 O2 147.2(15) 1_455 2_656 ?
O4A Rb1 O2 68.4(14) 4_775 2_656 ?
O1 Rb1 O2 143.3(11) . 2_656 ?
O1 Rb1 O2 84.0(7) 2_655 2_656 ?
O1 Rb1 O2 129.2(11) 4_665 2_656 ?
O4B Rb1 O2 55.0(13) 2_646 1_556 ?
O4B Rb1 O2 68.6(13) 1_456 1_556 ?
O4B Rb1 O2 129.6(15) 4_776 1_556 ?
O4A Rb1 O2 68.4(14) 2_645 1_556 ?
O4A Rb1 O2 80.8(13) 1_455 1_556 ?
O4A Rb1 O2 147.2(15) 4_775 1_556 ?
O1 Rb1 O2 84.0(7) . 1_556 ?
O1 Rb1 O2 129.2(11) 2_655 1_556 ?
O1 Rb1 O2 143.3(12) 4_665 1_556 ?
O2 Rb1 O2 81.8(9) 2_656 1_556 ?
O4B Rb1 O2 129.6(15) 2_646 4_666 ?
O4B Rb1 O2 55.0(13) 1_456 4_666 ?
O4B Rb1 O2 68.6(13) 4_776 4_666 ?
O4A Rb1 O2 147.2(15) 2_645 4_666 ?
O4A Rb1 O2 68.4(14) 1_455 4_666 ?
O4A Rb1 O2 80.8(13) 4_775 4_666 ?
O1 Rb1 O2 129.2(11) . 4_666 ?
O1 Rb1 O2 143.3(11) 2_655 4_666 ?
O1 Rb1 O2 84.0(7) 4_665 4_666 ?
O2 Rb1 O2 81.8(9) 2_656 4_666 ?
O2 Rb1 O2 81.8(9) 1_556 4_666 ?
O4B K1 O4B 117.7(8) 2_646 1_456 ?
O4B K1 O4B 117.7(8) 2_646 4_776 ?
O4B K1 O4B 117.7(7) 1_456 4_776 ?
O4B K1 O4A 18.0(11) 2_646 2_645 ?
O4B K1 O4A 120.7(15) 1_456 2_645 ?
O4B K1 O4A 120.9(15) 4_776 2_645 ?
O4B K1 O4A 120.9(15) 2_646 1_455 ?
O4B K1 O4A 18.0(11) 1_456 1_455 ?
O4B K1 O4A 120.7(15) 4_776 1_455 ?
O4A K1 O4A 117.5(8) 2_645 1_455 ?
O4B K1 O4A 120.7(15) 2_646 4_775 ?
O4B K1 O4A 120.9(15) 1_456 4_775 ?
O4B K1 O4A 18.0(11) 4_776 4_775 ?
O4A K1 O4A 117.5(8) 2_645 4_775 ?
O4A K1 O4A 117.5(8) 1_455 4_775 ?
O4B K1 O1 75.6(16) 2_646 . ?
O4B K1 O1 74.3(15) 1_456 . ?
O4B K1 O1 146.2(17) 4_776 . ?
O4A K1 O1 62.5(15) 2_645 . ?
O4A K1 O1 61.3(15) 1_455 . ?
O4A K1 O1 128.2(17) 4_775 . ?
O4B K1 O1 74.3(15) 2_646 2_655 ?
O4B K1 O1 146.2(17) 1_456 2_655 ?
O4B K1 O1 75.6(16) 4_776 2_655 ?
O4A K1 O1 61.3(15) 2_645 2_655 ?
O4A K1 O1 128.2(17) 1_455 2_655 ?
O4A K1 O1 62.5(15) 4_775 2_655 ?
O1 K1 O1 79.2(13) . 2_655 ?
O4B K1 O1 146.2(17) 2_646 4_665 ?
O4B K1 O1 75.6(16) 1_456 4_665 ?
O4B K1 O1 74.3(15) 4_776 4_665 ?
O4A K1 O1 128.2(17) 2_645 4_665 ?
O4A K1 O1 62.5(15) 1_455 4_665 ?
O4A K1 O1 61.3(15) 4_775 4_665 ?
O1 K1 O1 79.2(13) . 4_665 ?
O1 K1 O1 79.2(13) 2_655 4_665 ?
O4B K1 O2 68.6(13) 2_646 2_656 ?
O4B K1 O2 129.6(16) 1_456 2_656 ?
O4B K1 O2 55.0(13) 4_776 2_656 ?
O4A K1 O2 80.8(13) 2_645 2_656 ?
O4A K1 O2 147.2(15) 1_455 2_656 ?
O4A K1 O2 68.4(14) 4_775 2_656 ?
O1 K1 O2 143.3(11) . 2_656 ?
O1 K1 O2 84.0(7) 2_655 2_656 ?
O1 K1 O2 129.2(11) 4_665 2_656 ?
O4B K1 O2 55.0(13) 2_646 1_556 ?
O4B K1 O2 68.6(13) 1_456 1_556 ?
O4B K1 O2 129.6(15) 4_776 1_556 ?
O4A K1 O2 68.4(14) 2_645 1_556 ?
O4A K1 O2 80.8(13) 1_455 1_556 ?
O4A K1 O2 147.2(15) 4_775 1_556 ?
O1 K1 O2 84.0(7) . 1_556 ?
O1 K1 O2 129.2(11) 2_655 1_556 ?
O1 K1 O2 143.3(12) 4_665 1_556 ?
O2 K1 O2 81.8(9) 2_656 1_556 ?
O4B K1 O2 129.6(15) 2_646 4_666 ?
O4B K1 O2 55.0(13) 1_456 4_666 ?
O4B K1 O2 68.6(13) 4_776 4_666 ?
O4A K1 O2 147.2(15) 2_645 4_666 ?
O4A K1 O2 68.4(14) 1_455 4_666 ?
O4A K1 O2 80.8(13) 4_775 4_666 ?
O1 K1 O2 129.2(11) . 4_666 ?
O1 K1 O2 143.3(11) 2_655 4_666 ?
O1 K1 O2 84.0(7) 4_665 4_666 ?
O2 K1 O2 81.8(9) 2_656 4_666 ?
O2 K1 O2 81.8(9) 1_556 4_666 ?
U1 O1 K1 134.4(9) . . ?
U1 O1 Rb1 134.4(9) . . ?
K1 O1 Rb1 0.000(1) . . ?
U1 O1 Rb1 134.4(9) . 3_545 ?
K1 O1 Rb1 89.8(15) . 3_545 ?
Rb1 O1 Rb1 89.8(15) . 3_545 ?
U1 O2 Rb1 127.9(10) . 3_544 ?
U1 O2 Rb1 127.9(10) . 1_554 ?
Rb1 O2 Rb1 85.1(10) 3_544 1_554 ?
U1 O3 U1 119.91(14) . 2_655 ?
U1 O3 U1 119.91(13) . 4_665 ?
U1 O3 U1 119.91(14) 2_655 4_665 ?
O4B O4A I2 86(7) 1_556 . ?
O4B O4A I1 65(6) 1_556 1_556 ?
I2 O4A I1 21.1(9) . 1_556 ?
O4B O4A Rb1 81(5) 1_556 1_655 ?
I2 O4A Rb1 131.0(13) . 1_655 ?
I1 O4A Rb1 122.5(18) 1_556 1_655 ?
O4B O4A Rb1 81(5) 1_556 3_645 ?
I2 O4A Rb1 131.0(13) . 3_645 ?
I1 O4A Rb1 122.5(18) 1_556 3_645 ?
Rb1 O4A Rb1 93.0(19) 1_655 3_645 ?
O4A O4B I1 86(7) 1_554 . ?
O4A O4B I2 65(6) 1_554 1_554 ?
I1 O4B I2 21.2(9) . 1_554 ?
O4A O4B Rb1 81(5) 1_554 1_654 ?
I1 O4B Rb1 131.3(13) . 1_654 ?
I2 O4B Rb1 123.1(18) 1_554 1_654 ?
O4A O4B Rb1 81(5) 1_554 3_644 ?
I1 O4B Rb1 131.3(13) . 3_644 ?
I2 O4B Rb1 123.1(18) 1_554 3_644 ?
Rb1 O4B Rb1 93.2(19) 1_654 3_644 ?
O5B O5A U1 78.5(18) . 4_765 ?
O5B O5A U1 78.5(18) . . ?
U1 O5A U1 146(3) 4_765 . ?
O5B O5A U1 83(6) . 2_655 ?
U1 O5A U1 101.3(14) 4_765 2_655 ?
U1 O5A U1 101.3(14) . 2_655 ?
O5A O5B U1 79.3(18) . 4_765 ?
O5A O5B U1 79.3(18) . . ?
U1 O5B U1 146(3) 4_765 . ?
O5A O5B U1 75(6) . 2_655 ?
U1 O5B U1 99.6(15) 4_765 2_655 ?
U1 O5B U1 99.6(15) . 2_655 ?

_refine_diff_density_max         2.609
_refine_diff_density_min         -3.087
_refine_diff_density_rms         0.432



