# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_KUBO-4
_database_code_depnum_ccdc_archive 'CCDC 1478485'
_audit_update_record             
;
2016-07-22 deposited with the CCDC.
2016-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Potassium uranyl borate hydrate'
_chemical_name_common            'Potassium uranyl borate hydrate'
_chemical_melting_point          N/a
_chemical_formula_moiety         K[(UO2)B6O11H]
_chemical_formula_sum            'B6 K O13 U'
_chemical_formula_weight         549.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 '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      orthorhombic
_space_group_IT_number           40
_space_group_name_H-M_alt        'A m a 2'
_space_group_name_Hall           'A 2 -2a'

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

_cell_length_a                   32.347(7)
_cell_length_b                   6.4311(13)
_cell_length_c                   11.143(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2318.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2879
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.88

_exptl_crystal_description       Tablet
_exptl_crystal_colour            Yellow-green
_exptl_crystal_density_meas      N/a
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.152
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    14.430
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Imus microfocused'
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12316
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.519
_diffrn_reflns_theta_max         28.875
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2879
_reflns_number_gt                2499
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_max     0.902
_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-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)+35.4478P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 997 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2879
_refine_ls_number_parameters     98
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.107
_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_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 0.62802(2) 0.15063(6) 0.36846(11) 0.00509(15) Uani 1 1 d . U . . .
K1 K 0.7500 0.1508(7) 0.5509(5) 0.0165(10) Uani 1 2 d S TU P . .
K2 K 0.5047(5) 0.381(2) 0.7848(15) 0.075(4) Uiso 0.5 1 d . . P . .
B1 B 0.6296(5) 0.154(3) 0.7029(17) 0.009(3) Uiso 1 1 d . . . . .
B2 B 0.5367(5) 0.553(3) 0.4835(18) 0.016(4) Uiso 1 1 d . . . . .
B3 B 0.7091(5) -0.322(2) 0.5757(16) 0.007(3) Uiso 1 1 d . . . . .
B4 B 0.6087(5) 0.686(3) 0.4218(16) 0.009(3) Uiso 1 1 d . . . . .
B5 B 0.6494(5) -0.044(3) 0.0691(15) 0.008(3) Uiso 1 1 d . . . . .
B6 B 0.6401(5) -0.186(2) 0.6106(15) 0.003(3) Uiso 1 1 d . . . . .
O1 O 0.6826(2) 0.1362(11) 0.369(2) 0.0074(15) Uiso 1 1 d . . . . .
O2 O 0.5734(2) 0.1657(12) 0.366(2) 0.0097(16) Uiso 1 1 d . . . . .
O3 O 0.6326(3) 0.4968(15) 0.4478(10) 0.0038(19) Uiso 1 1 d . . . . .
O4 O 0.6232(3) -0.2243(16) 0.3023(9) 0.0052(19) Uiso 1 1 d . . . . .
O5 O 0.6262(3) 0.4452(18) 0.2135(10) 0.007(2) Uiso 1 1 d . . . . .
O6 O 0.6299(3) 0.1012(15) 0.1533(10) 0.006(2) Uiso 1 1 d . . . . .
O7 O 0.6170(3) -0.1390(15) 0.5013(9) 0.0062(19) Uiso 1 1 d . . . . .
O8 O 0.6375(3) 0.2352(16) 0.5936(10) 0.006(2) Uiso 1 1 d . . . . .
O9 O 0.6843(3) -0.1601(15) 0.5923(9) 0.008(2) Uiso 1 1 d . . . . .
O10 O 0.6948(3) 0.4760(15) 0.5710(9) 0.007(2) Uiso 1 1 d . . . . .
O11 O 0.5649(3) 0.6416(16) 0.4073(9) 0.012(2) Uiso 1 1 d . . . . .
O12 O 0.7500 -0.273(3) 0.5586(16) 0.023(4) Uiso 1 2 d S . P . .
O13 O 0.5000 0.5000 0.4295(14) 0.014(3) Uiso 1 2 d S . P . .
O14 O 0.5466(5) 0.496(2) 0.5973(16) 0.044(4) Uiso 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
U1 O1 1.768(7) . ?
U1 O2 1.770(8) . ?
U1 O7 2.406(10) . ?
U1 O3 2.400(10) . ?
U1 O6 2.419(11) . ?
U1 O4 2.526(10) . ?
U1 O5 2.564(11) . ?
U1 O8 2.585(11) . ?
U1 B5 3.055(17) 5 ?
U1 B6 3.083(18) 5_554 ?
U1 B4 3.113(18) 1_545 ?
U1 K2 4.396(15) 6_654 ?
K1 O12 2.728(18) . ?
K1 O10 2.760(10) . ?
K1 O10 2.760(10) 4_655 ?
K1 O9 2.954(10) 4_655 ?
K1 O9 2.954(10) . ?
K1 O1 2.978(18) . ?
K1 O1 2.978(18) 4_655 ?
K1 B3 3.325(16) 4_655 ?
K1 B3 3.325(16) . ?
K1 U1 4.439(3) 4_655 ?
K2 K2 1.56(3) 2_665 ?
K2 O14 2.60(2) . ?
K2 O2 2.699(19) 6_655 ?
K2 O14 2.78(2) 2_665 ?
K2 O11 2.836(18) 5_545 ?
K2 O13 2.939(18) 5_545 ?
K2 O2 3.018(18) 5 ?
K2 B2 3.23(3) 5_545 ?
K2 U1 4.396(15) 6_655 ?
K2 U1 4.449(15) 5 ?
K2 K2 4.91(3) 2_655 ?
B1 O8 1.35(2) . ?
B1 O5 1.353(18) 5_545 ?
B1 O4 1.37(2) 5 ?
B2 O14 1.36(3) . ?
B2 O13 1.37(2) . ?
B2 O11 1.37(2) . ?
B2 K2 3.23(3) 5_554 ?
B3 O9 1.325(19) . ?
B3 O12 1.372(17) . ?
B3 O10 1.383(18) 1_545 ?
B4 O7 1.46(2) 1_565 ?
B4 O11 1.45(2) . ?
B4 O3 1.468(19) . ?
B4 O4 1.528(19) 1_565 ?
B4 U1 3.113(18) 1_565 ?
B5 O6 1.467(19) . ?
B5 O3 1.48(2) 5_544 ?
B5 O10 1.473(18) 5_544 ?
B5 O8 1.50(2) 5_544 ?
B5 U1 3.055(17) 5_544 ?
B6 O7 1.462(19) . ?
B6 O9 1.454(18) . ?
B6 O6 1.483(18) 5_545 ?
B6 O5 1.495(19) 5_545 ?
B6 U1 3.083(18) 5_545 ?
O2 K2 2.699(19) 6_654 ?
O2 K2 3.018(18) 5_544 ?
O3 B5 1.48(2) 5 ?
O4 B1 1.37(2) 5_544 ?
O4 B4 1.528(19) 1_545 ?
O5 B1 1.353(18) 5_554 ?
O5 B6 1.495(19) 5_554 ?
O6 B6 1.483(18) 5_554 ?
O7 B4 1.46(2) 1_545 ?
O8 B5 1.50(2) 5 ?
O10 B3 1.383(18) 1_565 ?
O10 B5 1.473(18) 5 ?
O11 K2 2.836(18) 5_554 ?
O12 B3 1.372(17) 4_655 ?
O13 B2 1.37(2) 2_665 ?
O13 K2 2.939(18) 6_654 ?
O13 K2 2.939(18) 5_554 ?
O14 K2 2.78(2) 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
O1 U1 O2 179.3(14) . . ?
O1 U1 O7 96.1(6) . . ?
O2 U1 O7 84.5(6) . . ?
O1 U1 O3 89.2(4) . . ?
O2 U1 O3 90.9(4) . . ?
O7 U1 O3 120.0(3) . . ?
O1 U1 O6 88.4(8) . . ?
O2 U1 O6 91.0(8) . . ?
O7 U1 O6 120.8(3) . . ?
O3 U1 O6 119.0(3) . . ?
O1 U1 O4 90.7(4) . . ?
O2 U1 O4 89.2(4) . . ?
O7 U1 O4 55.4(4) . . ?
O3 U1 O4 175.4(3) . . ?
O6 U1 O4 65.6(3) . . ?
O1 U1 O5 93.7(6) . . ?
O2 U1 O5 85.8(6) . . ?
O7 U1 O5 169.4(3) . . ?
O3 U1 O5 64.2(4) . . ?
O6 U1 O5 55.3(3) . . ?
O4 U1 O5 120.5(3) . . ?
O1 U1 O8 83.6(8) . . ?
O2 U1 O8 97.0(8) . . ?
O7 U1 O8 65.4(3) . . ?
O3 U1 O8 55.9(3) . . ?
O6 U1 O8 170.5(3) . . ?
O4 U1 O8 119.4(3) . . ?
O5 U1 O8 120.1(3) . . ?
O1 U1 B5 78.7(7) . 5 ?
O2 U1 B5 101.6(7) . 5 ?
O7 U1 B5 94.6(4) . 5 ?
O3 U1 B5 28.4(4) . 5 ?
O6 U1 B5 143.5(4) . 5 ?
O4 U1 B5 147.2(4) . 5 ?
O5 U1 B5 91.4(4) . 5 ?
O8 U1 B5 29.3(4) . 5 ?
O1 U1 B6 83.9(8) . 5_554 ?
O2 U1 B6 95.4(8) . 5_554 ?
O7 U1 B6 148.8(4) . 5_554 ?
O3 U1 B6 91.2(4) . 5_554 ?
O6 U1 B6 28.1(4) . 5_554 ?
O4 U1 B6 93.4(4) . 5_554 ?
O5 U1 B6 28.9(4) . 5_554 ?
O8 U1 B6 144.9(4) . 5_554 ?
B5 U1 B6 115.8(4) 5 5_554 ?
O1 U1 B4 98.6(4) . 1_545 ?
O2 U1 B4 81.6(4) . 1_545 ?
O7 U1 B4 27.0(4) . 1_545 ?
O3 U1 B4 146.4(4) . 1_545 ?
O6 U1 B4 93.9(4) . 1_545 ?
O4 U1 B4 29.1(4) . 1_545 ?
O5 U1 B4 146.5(4) . 1_545 ?
O8 U1 B4 92.3(4) . 1_545 ?
B5 U1 B4 121.5(5) 5 1_545 ?
B6 U1 B4 122.0(4) 5_554 1_545 ?
O1 U1 K2 166.7(7) . 6_654 ?
O2 U1 K2 12.8(8) . 6_654 ?
O7 U1 K2 87.1(3) . 6_654 ?
O3 U1 K2 100.5(3) . 6_654 ?
O6 U1 K2 79.0(3) . 6_654 ?
O4 U1 K2 80.4(3) . 6_654 ?
O5 U1 K2 82.5(3) . 6_654 ?
O8 U1 K2 109.3(3) . 6_654 ?
B5 U1 K2 114.0(4) 5 6_654 ?
B6 U1 K2 86.7(3) 5_554 6_654 ?
B4 U1 K2 78.4(4) 1_545 6_654 ?
O12 K1 O10 139.0(2) . . ?
O12 K1 O10 139.0(2) . 4_655 ?
O10 K1 O10 80.7(4) . 4_655 ?
O12 K1 O9 47.0(2) . 4_655 ?
O10 K1 O9 165.0(4) . 4_655 ?
O10 K1 O9 92.0(3) 4_655 4_655 ?
O12 K1 O9 47.0(2) . . ?
O10 K1 O9 92.0(3) . . ?
O10 K1 O9 165.0(4) 4_655 . ?
O9 K1 O9 92.0(4) 4_655 . ?
O12 K1 O1 89.4(3) . . ?
O10 K1 O1 66.7(3) . . ?
O10 K1 O1 123.6(4) 4_655 . ?
O9 K1 O1 127.7(3) 4_655 . ?
O9 K1 O1 63.8(3) . . ?
O12 K1 O1 89.4(3) . 4_655 ?
O10 K1 O1 123.6(4) . 4_655 ?
O10 K1 O1 66.7(3) 4_655 4_655 ?
O9 K1 O1 63.8(3) 4_655 4_655 ?
O9 K1 O1 127.7(3) . 4_655 ?
O1 K1 O1 94.2(7) . 4_655 ?
O12 K1 B3 23.7(3) . 4_655 ?
O10 K1 B3 160.6(4) . 4_655 ?
O10 K1 B3 115.4(3) 4_655 4_655 ?
O9 K1 B3 23.4(3) 4_655 4_655 ?
O9 K1 B3 69.8(4) . 4_655 ?
O1 K1 B3 108.6(4) . 4_655 ?
O1 K1 B3 74.7(4) 4_655 4_655 ?
O12 K1 B3 23.7(3) . . ?
O10 K1 B3 115.4(3) . . ?
O10 K1 B3 160.6(4) 4_655 . ?
O9 K1 B3 69.8(4) 4_655 . ?
O9 K1 B3 23.4(3) . . ?
O1 K1 B3 74.7(4) . . ?
O1 K1 B3 108.6(4) 4_655 . ?
B3 K1 B3 46.9(6) 4_655 . ?
O12 K1 U1 90.8(2) . 4_655 ?
O10 K1 U1 127.8(2) . 4_655 ?
O10 K1 U1 57.4(2) 4_655 4_655 ?
O9 K1 U1 55.4(2) 4_655 4_655 ?
O9 K1 U1 135.3(2) . 4_655 ?
O1 K1 U1 109.8(4) . 4_655 ?
O1 K1 U1 15.7(4) 4_655 4_655 ?
B3 K1 U1 71.6(3) 4_655 4_655 ?
B3 K1 U1 113.0(3) . 4_655 ?
O12 K1 U1 90.8(2) . . ?
O10 K1 U1 57.4(2) . . ?
O10 K1 U1 127.8(2) 4_655 . ?
O9 K1 U1 135.3(2) 4_655 . ?
O9 K1 U1 55.4(2) . . ?
O1 K1 U1 15.7(4) . . ?
O1 K1 U1 109.8(4) 4_655 . ?
B3 K1 U1 113.0(3) 4_655 . ?
B3 K1 U1 71.6(3) . . ?
U1 K1 U1 125.49(13) 4_655 . ?
K2 K2 O14 79.8(8) 2_665 . ?
K2 K2 O2 85.9(11) 2_665 6_655 ?
O14 K2 O2 142.2(9) . 6_655 ?
K2 K2 O14 66.8(7) 2_665 2_665 ?
O14 K2 O14 68.1(8) . 2_665 ?
O2 K2 O14 74.1(7) 6_655 2_665 ?
K2 K2 O11 131.8(10) 2_665 5_545 ?
O14 K2 O11 100.5(6) . 5_545 ?
O2 K2 O11 114.9(7) 6_655 5_545 ?
O14 K2 O11 157.8(7) 2_665 5_545 ?
K2 K2 O13 144.0(6) 2_665 5_545 ?
O14 K2 O13 134.8(7) . 5_545 ?
O2 K2 O13 71.0(5) 6_655 5_545 ?
O14 K2 O13 128.2(6) 2_665 5_545 ?
O11 K2 O13 47.0(3) 5_545 5_545 ?
K2 K2 O2 63.1(10) 2_665 5 ?
O14 K2 O2 71.6(7) . 5 ?
O2 K2 O2 131.0(9) 6_655 5 ?
O14 K2 O2 119.5(7) 2_665 5 ?
O11 K2 O2 71.2(5) 5_545 5 ?
O13 K2 O2 112.3(6) 5_545 5 ?
K2 K2 B2 134.7(6) 2_665 5_545 ?
O14 K2 B2 124.7(7) . 5_545 ?
O2 K2 B2 89.8(7) 6_655 5_545 ?
O14 K2 B2 153.1(7) 2_665 5_545 ?
O11 K2 B2 25.1(4) 5_545 5_545 ?
O13 K2 B2 25.2(4) 5_545 5_545 ?
O2 K2 B2 87.4(6) 5 5_545 ?
K2 K2 U1 81.8(11) 2_665 6_655 ?
O14 K2 U1 133.9(6) . 6_655 ?
O2 K2 U1 8.3(5) 6_655 6_655 ?
O14 K2 U1 65.8(4) 2_665 6_655 ?
O11 K2 U1 122.9(5) 5_545 6_655 ?
O13 K2 U1 78.1(3) 5_545 6_655 ?
O2 K2 U1 133.2(5) 5 6_655 ?
B2 K2 U1 97.9(5) 5_545 6_655 ?
K2 K2 U1 78.0(11) 2_665 5 ?
O14 K2 U1 65.7(5) . 5 ?
O2 K2 U1 144.3(7) 6_655 5 ?
O14 K2 U1 125.6(6) 2_665 5 ?
O11 K2 U1 59.6(3) 5_545 5 ?
O13 K2 U1 104.8(4) 5_545 5 ?
O2 K2 U1 16.3(2) 5 5 ?
B2 K2 U1 79.8(5) 5_545 5 ?
U1 K2 U1 148.1(4) 6_655 5 ?
K2 K2 K2 165.3(14) 2_665 2_655 ?
O14 K2 K2 108.4(5) . 2_655 ?
O2 K2 K2 80.3(4) 6_655 2_655 ?
O14 K2 K2 104.3(5) 2_665 2_655 ?
O11 K2 K2 60.0(4) 5_545 2_655 ?
O13 K2 K2 33.3(4) 5_545 2_655 ?
O2 K2 K2 130.5(6) 5 2_655 ?
B2 K2 K2 50.8(4) 5_545 2_655 ?
U1 K2 K2 83.9(4) 6_655 2_655 ?
U1 K2 K2 116.3(5) 5 2_655 ?
O8 B1 O5 118.6(15) . 5_545 ?
O8 B1 O4 122.4(14) . 5 ?
O5 B1 O4 119.0(15) 5_545 5 ?
O14 B2 O13 123.1(17) . . ?
O14 B2 O11 122.1(16) . . ?
O13 B2 O11 114.1(16) . . ?
O14 B2 K2 153.3(14) . 5_554 ?
O13 B2 K2 65.5(9) . 5_554 ?
O11 B2 K2 61.2(9) . 5_554 ?
O9 B3 O12 115.1(14) . . ?
O9 B3 O10 122.6(13) . 1_545 ?
O12 B3 O10 122.2(14) . 1_545 ?
O9 B3 K1 62.4(7) . . ?
O12 B3 K1 53.0(9) . . ?
O10 B3 K1 172.1(11) 1_545 . ?
O7 B4 O11 113.4(12) 1_565 . ?
O7 B4 O3 115.0(13) 1_565 . ?
O11 B4 O3 112.0(13) . . ?
O7 B4 O4 100.3(11) 1_565 1_565 ?
O11 B4 O4 106.1(12) . 1_565 ?
O3 B4 O4 108.9(12) . 1_565 ?
O7 B4 U1 48.4(7) 1_565 1_565 ?
O11 B4 U1 111.2(9) . 1_565 ?
O3 B4 U1 136.6(10) . 1_565 ?
O4 B4 U1 53.6(6) 1_565 1_565 ?
O6 B5 O3 108.3(12) . 5_544 ?
O6 B5 O10 111.2(12) . 5_544 ?
O3 B5 O10 111.3(12) 5_544 5_544 ?
O6 B5 O8 112.1(12) . 5_544 ?
O3 B5 O8 103.9(11) 5_544 5_544 ?
O10 B5 O8 109.7(12) 5_544 5_544 ?
O6 B5 U1 141.3(10) . 5_544 ?
O3 B5 U1 50.4(6) 5_544 5_544 ?
O10 B5 U1 107.0(9) 5_544 5_544 ?
O8 B5 U1 57.7(7) 5_544 5_544 ?
O7 B6 O9 111.3(13) . . ?
O7 B6 O6 110.2(11) . 5_545 ?
O9 B6 O6 111.8(11) . 5_545 ?
O7 B6 O5 111.4(11) . 5_545 ?
O9 B6 O5 109.8(11) . 5_545 ?
O6 B6 O5 102.0(12) 5_545 5_545 ?
O7 B6 U1 141.4(9) . 5_545 ?
O9 B6 U1 107.2(9) . 5_545 ?
O6 B6 U1 50.2(7) 5_545 5_545 ?
O5 B6 U1 55.9(7) 5_545 5_545 ?
U1 O1 K1 137.1(11) . . ?
U1 O2 K2 158.9(12) . 6_654 ?
U1 O2 K2 135.0(6) . 5_544 ?
K2 O2 K2 30.9(6) 6_654 5_544 ?
B4 O3 B5 121.4(12) . 5 ?
B4 O3 U1 131.4(9) . . ?
B5 O3 U1 101.2(8) 5 . ?
B1 O4 B4 122.2(11) 5_544 1_545 ?
B1 O4 U1 140.5(10) 5_544 . ?
B4 O4 U1 97.3(8) 1_545 . ?
B1 O5 B6 118.1(13) 5_554 5_554 ?
B1 O5 U1 142.2(11) 5_554 . ?
B6 O5 U1 95.2(8) 5_554 . ?
B5 O6 B6 106.6(11) . 5_554 ?
B5 O6 U1 136.8(9) . . ?
B6 O6 U1 101.7(8) 5_554 . ?
B4 O7 B6 116.0(11) 1_545 . ?
B4 O7 U1 104.6(9) 1_545 . ?
B6 O7 U1 126.7(8) . . ?
B1 O8 B5 125.5(13) . 5 ?
B1 O8 U1 140.5(10) . . ?
B5 O8 U1 93.0(8) 5 . ?
B3 O9 B6 121.5(11) . . ?
B3 O9 K1 94.2(8) . . ?
B6 O9 K1 143.9(8) . . ?
B3 O10 B5 114.7(11) 1_565 5 ?
B3 O10 K1 119.9(9) 1_565 . ?
B5 O10 K1 125.2(8) 5 . ?
B2 O11 B4 131.4(13) . . ?
B2 O11 K2 93.7(10) . 5_554 ?
B4 O11 K2 128.2(9) . 5_554 ?
B3 O12 B3 149(2) 4_655 . ?
B3 O12 K1 103.4(10) 4_655 . ?
B3 O12 K1 103.4(10) . . ?
B2 O13 B2 128(2) 2_665 . ?
B2 O13 K2 89.3(9) 2_665 6_654 ?
B2 O13 K2 119.5(9) . 6_654 ?
B2 O13 K2 119.5(9) 2_665 5_554 ?
B2 O13 K2 89.3(9) . 5_554 ?
K2 O13 K2 113.5(8) 6_654 5_554 ?
B2 O14 K2 134.6(12) . . ?
B2 O14 K2 118.8(12) . 2_665 ?
K2 O14 K2 33.4(7) . 2_665 ?

_refine_diff_density_max         2.853
_refine_diff_density_min         -2.119
_refine_diff_density_rms         0.301


_chemical_compound_source        N/A
_chemical_properties_physical    ', Heat-sensitive'
_exptl_crystal_preparation       ', Luminescent'
