#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/07/4000765.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000765
loop_
_publ_author_name
'Wang, Shuao'
'Alekseev, Evgeny V.'
'Diwu, Juan'
'Miller, Hannah M.'
'Oliver, Allen G.'
'Liu, Guokui'
'Depmeier, Wulf'
'Albrecht-Schmitt, Thomas E.'
_publ_section_title
;
 Functionalization of Borate Networks by the Incorporation of Fluoride:
 Syntheses, Crystal Structures, and Nonlinear Optical Properties of Novel
 Actinide Fluoroborates
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2931
_journal_paper_doi               10.1021/cm2004984
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         K11[(UO2)6B24O36F22)](H2BO3)
_chemical_formula_sum            'B25 F22 K11 O51 U6'
_chemical_formula_weight         3362.53
_chemical_melting_point          ?
_chemical_name_common            'Potassium Uranyl Fluoroborate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.0914(8)
_cell_length_b                   11.0914(8)
_cell_length_c                   26.577(3)
_cell_measurement_reflns_used    1941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.12
_cell_volume                     2831.5(4)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28957
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    18.104
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Yellow-green
_exptl_crystal_density_diffrn    3.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.008
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1941
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0056P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                1250
_reflns_number_total             1941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm2004984_si_001.cif
_cod_data_source_block           KUBOF-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

'_symmetry_cell_setting' value
'Hexagonal' changed to 'hexagonal' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'N/A' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2831.4(4)
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               4000765
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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
U1 U 0.333282(18) 0.328967(17) -0.128738(5) 0.00524(4) Uani 1 1 d .
K1 K 0.0000 0.0000 0.0000 0.0140(6) Uani 1 6 d S
K2 K -0.3333 0.3333 -0.2500 0.0167(7) Uani 1 6 d S
K3 K 0.05356(15) 0.25668(15) -0.2500 0.0159(4) Uani 1 2 d S
K4 K 0.29107(13) 0.44333(13) 0.01434(5) 0.0265(3) Uani 1 1 d .
B1 B 0.0000 0.0000 -0.1477(4) 0.014(2) Uani 1 3 d S
B2 B -0.3333 0.3333 -0.1200(4) 0.011(2) Uani 1 3 d SU
B3 B 0.0250(5) 0.2194(5) -0.1112(2) 0.0079(11) Uani 1 1 d U
B4 B 0.1008(5) 0.4666(5) -0.0989(2) 0.0097(13) Uani 1 1 d U
B5 B -0.1242(5) 0.3124(5) -0.1475(2) 0.0072(12) Uani 1 1 d U
B6 B 0.3333 0.6667 -0.1204(4) 0.016(2) Uani 1 3 d S
B7 B 0.3333 0.6667 -0.2500 0.019(4) Uani 1 6 d S
O1 O 0.0877(3) 0.1434(3) -0.13179(13) 0.0083(8) Uani 1 1 d .
O2 O -0.2732(3) 0.2496(3) -0.13756(13) 0.0091(8) Uani 1 1 d .
O3 O 0.3365(3) 0.3100(3) -0.06250(11) 0.0075(7) Uani 1 1 d .
O4 O 0.1363(3) 0.3636(3) -0.11526(13) 0.0102(8) Uani 1 1 d .
O5 O 0.3264(3) 0.3480(3) -0.19437(12) 0.0097(7) Uani 1 1 d .
O6 O 0.1916(3) 0.6070(3) -0.12009(12) 0.0103(8) Uani 1 1 d .
O7 O -0.0388(3) 0.4323(3) -0.11413(12) 0.0084(8) Uani 1 1 d .
O8 O -0.0977(3) 0.1973(3) -0.13932(12) 0.0103(8) Uani 1 1 d .
O9 O 0.2018(5) 0.5509(5) -0.2500 0.0210(14) Uani 1 2 d S
F1 F -0.0956(3) 0.3565(3) -0.19815(10) 0.0113(7) Uani 1 1 d .
F2 F -0.3333 0.3333 -0.06523(16) 0.0102(11) Uani 1 3 d S
F3 F -0.0096(3) 0.1861(3) -0.05921(10) 0.0106(7) Uani 1 1 d .
F4 F 0.1131(3) 0.4813(3) -0.04467(11) 0.0151(7) Uani 1 1 d .
F5 F 0.0000 0.0000 -0.20218(17) 0.0150(12) Uani 1 3 d S
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O5 U1 O3 178.64(15) . .
O5 U1 O8 90.97(13) . 3
O3 U1 O8 89.60(12) . 3
O5 U1 O4 91.77(13) . .
O3 U1 O4 86.88(13) . .
O8 U1 O4 119.66(10) 3 .
O5 U1 O1 88.37(12) . .
O3 U1 O1 90.76(12) . .
O8 U1 O1 64.61(11) 3 .
O4 U1 O1 55.25(10) . .
O5 U1 O7 97.90(12) . 2_665
O3 U1 O7 82.85(12) . 2_665
O8 U1 O7 121.62(10) 3 2_665
O4 U1 O7 117.58(10) . 2_665
O1 U1 O7 170.85(11) . 2_665
O5 U1 O2 91.67(13) . 3
O3 U1 O2 89.68(13) . 3
O8 U1 O2 56.03(10) 3 3
O4 U1 O2 174.54(10) . 3
O1 U1 O2 120.63(10) . 3
O7 U1 O2 66.09(9) 2_665 3
O5 U1 O6 87.66(13) . 2_665
O3 U1 O6 91.86(12) . 2_665
O8 U1 O6 175.69(10) 3 2_665
O4 U1 O6 64.49(9) . 2_665
O1 U1 O6 119.40(10) . 2_665
O7 U1 O6 54.61(9) 2_665 2_665
O2 U1 O6 119.91(9) 3 2_665
O5 U1 B3 95.31(15) . .
O3 U1 B3 83.44(15) . .
O8 U1 B3 91.61(13) 3 .
O4 U1 B3 28.17(12) . .
O1 U1 B3 27.98(13) . .
O7 U1 B3 143.76(13) 2_665 .
O2 U1 B3 147.04(12) 3 .
O6 U1 B3 92.59(12) 2_665 .
O5 U1 B5 89.00(15) . 3
O3 U1 B5 92.08(15) . 3
O8 U1 B5 27.96(13) 3 3
O4 U1 B5 147.61(12) . 3
O1 U1 B5 92.43(13) . 3
O7 U1 B5 94.33(12) 2_665 3
O2 U1 B5 28.27(12) 3 3
O6 U1 B5 147.86(12) 2_665 3
B3 U1 B5 119.56(14) . 3
O5 U1 B4 99.98(15) . 2_665
O3 U1 B4 80.14(14) . 2_665
O8 U1 B4 148.23(12) 3 2_665
O4 U1 B4 89.94(12) . 2_665
O1 U1 B4 144.61(12) . 2_665
O7 U1 B4 27.64(11) 2_665 2_665
O2 U1 B4 93.65(11) 3 2_665
O6 U1 B4 28.56(11) 2_665 2_665
B3 U1 B4 116.63(14) . 2_665
B5 U1 B4 121.80(14) 3 2_665
O5 U1 K4 149.33(11) . .
O3 U1 K4 29.66(10) . .
O8 U1 K4 116.89(8) 3 .
O4 U1 K4 64.14(8) . .
O1 U1 K4 92.26(8) . .
O7 U1 K4 78.94(8) 2_665 .
O2 U1 K4 113.95(8) 3 .
O6 U1 K4 65.44(8) 2_665 .
B3 U1 K4 72.68(11) . .
B5 U1 K4 121.58(11) 3 .
B4 U1 K4 63.48(11) 2_665 .
F3 K1 F3 88.11(8) 9 8
F3 K1 F3 91.89(8) 9 2
F3 K1 F3 180.00(10) 8 2
F3 K1 F3 88.11(8) 9 7
F3 K1 F3 88.11(8) 8 7
F3 K1 F3 91.89(8) 2 7
F3 K1 F3 91.89(8) 9 .
F3 K1 F3 91.89(8) 8 .
F3 K1 F3 88.11(8) 2 .
F3 K1 F3 180.0 7 .
F3 K1 F3 180.0 9 3
F3 K1 F3 91.89(8) 8 3
F3 K1 F3 88.11(8) 2 3
F3 K1 F3 91.89(8) 7 3
F3 K1 F3 88.11(8) . 3
F3 K1 K4 82.86(6) 9 7
F3 K1 K4 144.70(6) 8 7
F3 K1 K4 35.30(6) 2 7
F3 K1 K4 57.66(6) 7 7
F3 K1 K4 122.34(6) . 7
F3 K1 K4 97.14(6) 3 7
F3 K1 K4 97.14(6) 9 .
F3 K1 K4 35.30(6) 8 .
F3 K1 K4 144.70(6) 2 .
F3 K1 K4 122.34(6) 7 .
F3 K1 K4 57.66(6) . .
F3 K1 K4 82.86(6) 3 .
K4 K1 K4 180.00(4) 7 .
F3 K1 K4 122.34(6) 9 3
F3 K1 K4 97.14(6) 8 3
F3 K1 K4 82.86(6) 2 3
F3 K1 K4 35.30(6) 7 3
F3 K1 K4 144.70(6) . 3
F3 K1 K4 57.65(6) 3 3
K4 K1 K4 60.760(5) 7 3
K4 K1 K4 119.240(5) . 3
F3 K1 K4 144.70(6) 9 8
F3 K1 K4 57.66(6) 8 8
F3 K1 K4 122.34(6) 2 8
F3 K1 K4 82.86(6) 7 8
F3 K1 K4 97.14(6) . 8
F3 K1 K4 35.30(6) 3 8
K4 K1 K4 119.239(5) 7 8
K4 K1 K4 60.761(5) . 8
K4 K1 K4 60.760(5) 3 8
F3 K1 K4 57.66(6) 9 9
F3 K1 K4 82.86(6) 8 9
F3 K1 K4 97.14(6) 2 9
F3 K1 K4 144.70(6) 7 9
F3 K1 K4 35.30(6) . 9
F3 K1 K4 122.35(6) 3 9
K4 K1 K4 119.240(5) 7 9
K4 K1 K4 60.760(5) . 9
K4 K1 K4 180.0 3 9
K4 K1 K4 119.240(5) 8 9
F3 K1 K4 35.30(6) 9 2
F3 K1 K4 122.34(6) 8 2
F3 K1 K4 57.66(6) 2 2
F3 K1 K4 97.14(6) 7 2
F3 K1 K4 82.86(6) . 2
F3 K1 K4 144.70(6) 3 2
K4 K1 K4 60.761(5) 7 2
K4 K1 K4 119.239(5) . 2
K4 K1 K4 119.240(5) 3 2
K4 K1 K4 180.00(3) 8 2
K4 K1 K4 60.760(5) 9 2
F1 K2 F1 57.37(11) 12_455 3_455
F1 K2 F1 98.88(7) 12_455 10
F1 K2 F1 127.97(3) 3_455 10
F1 K2 F1 127.97(3) 12_455 .
F1 K2 F1 98.88(7) 3_455 .
F1 K2 F1 57.37(11) 10 .
F1 K2 F1 127.97(3) 12_455 2_565
F1 K2 F1 98.88(7) 3_455 2_565
F1 K2 F1 127.97(3) 10 2_565
F1 K2 F1 98.88(7) . 2_565
F1 K2 F1 98.88(7) 12_455 11_565
F1 K2 F1 127.97(3) 3_455 11_565
F1 K2 F1 98.88(7) 10 11_565
F1 K2 F1 127.97(3) . 11_565
F1 K2 F1 57.37(11) 2_565 11_565
F1 K2 O2 141.59(8) 12_455 2_565
F1 K2 O2 85.00(8) 3_455 2_565
F1 K2 O2 111.61(7) 10 2_565
F1 K2 O2 59.84(7) . 2_565
F1 K2 O2 44.23(7) 2_565 2_565
F1 K2 O2 98.87(8) 11_565 2_565
F1 K2 O2 85.00(8) 12_455 11_565
F1 K2 O2 141.59(8) 3_455 11_565
F1 K2 O2 59.84(7) 10 11_565
F1 K2 O2 111.61(7) . 11_565
F1 K2 O2 98.87(8) 2_565 11_565
F1 K2 O2 44.23(7) 11_565 11_565
O2 K2 O2 130.17(11) 2_565 11_565
F1 K2 O2 111.61(7) 12_455 .
F1 K2 O2 59.84(7) 3_455 .
F1 K2 O2 98.87(8) 10 .
F1 K2 O2 44.23(7) . .
F1 K2 O2 85.00(8) 2_565 .
F1 K2 O2 141.59(8) 11_565 .
O2 K2 O2 42.79(10) 2_565 .
O2 K2 O2 155.68(5) 11_565 .
F1 K2 O2 59.84(7) 12_455 10
F1 K2 O2 111.61(7) 3_455 10
F1 K2 O2 44.23(7) 10 10
F1 K2 O2 98.87(8) . 10
F1 K2 O2 141.59(8) 2_565 10
F1 K2 O2 85.00(8) 11_565 10
O2 K2 O2 155.68(5) 2_565 10
O2 K2 O2 42.79(10) 11_565 10
O2 K2 O2 130.17(11) . 10
F1 K2 O2 44.23(7) 12_455 12_455
F1 K2 O2 98.87(8) 3_455 12_455
F1 K2 O2 85.00(8) 10 12_455
F1 K2 O2 141.59(8) . 12_455
F1 K2 O2 111.61(7) 2_565 12_455
F1 K2 O2 59.84(7) 11_565 12_455
O2 K2 O2 155.68(5) 2_565 12_455
O2 K2 O2 42.79(10) 11_565 12_455
O2 K2 O2 155.68(5) . 12_455
O2 K2 O2 42.79(10) 10 12_455
F1 K2 O2 98.87(8) 12_455 3_455
F1 K2 O2 44.23(7) 3_455 3_455
F1 K2 O2 141.59(8) 10 3_455
F1 K2 O2 85.00(8) . 3_455
F1 K2 O2 59.84(7) 2_565 3_455
F1 K2 O2 111.61(7) 11_565 3_455
O2 K2 O2 42.79(10) 2_565 3_455
O2 K2 O2 155.68(5) 11_565 3_455
O2 K2 O2 42.79(10) . 3_455
O2 K2 O2 155.68(5) 10 3_455
O2 K2 O2 130.17(11) 12_455 3_455
F1 K3 F1 59.57(12) 10 .
F1 K3 O9 69.99(11) 10 .
F1 K3 O9 69.99(11) . .
F1 K3 F5 107.72(8) 10 10
F1 K3 F5 137.77(8) . 10
O9 K3 F5 148.25(9) . 10
F1 K3 F5 137.77(8) 10 .
F1 K3 F5 107.71(8) . .
O9 K3 F5 148.25(9) . .
F5 K3 F5 52.08(16) 10 .
F1 K3 O5 143.04(9) 10 .
F1 K3 O5 108.51(9) . .
O9 K3 O5 73.07(11) . .
F5 K3 O5 102.77(9) 10 .
F5 K3 O5 78.20(8) . .
F1 K3 O5 108.51(9) 10 10
F1 K3 O5 143.04(9) . 10
O9 K3 O5 73.07(11) . 10
F5 K3 O5 78.20(8) 10 10
F5 K3 O5 102.77(9) . 10
O5 K3 O5 57.99(12) . 10
F1 K3 O8 100.25(9) 10 .
F1 K3 O8 44.65(8) . .
O9 K3 O8 100.10(8) . .
F5 K3 O8 111.27(10) 10 .
F5 K3 O8 64.96(9) . .
O5 K3 O8 87.42(8) . .
O5 K3 O8 145.37(9) 10 .
F1 K3 O8 44.65(8) 10 10
F1 K3 O8 100.25(9) . 10
O9 K3 O8 100.10(8) . 10
F5 K3 O8 64.96(9) 10 10
F5 K3 O8 111.27(10) . 10
O5 K3 O8 145.37(9) . 10
O5 K3 O8 87.42(8) 10 10
O8 K3 O8 127.07(11) . 10
F1 K3 U1 145.48(7) 10 .
F1 K3 U1 94.17(6) . .
O9 K3 U1 80.46(7) . .
F5 K3 U1 106.80(7) 10 .
F5 K3 U1 67.99(6) . .
O5 K3 U1 20.46(6) . .
O5 K3 U1 78.23(7) 10 .
O8 K3 U1 67.14(5) . .
O8 K3 U1 164.86(7) 10 .
F1 K3 U1 94.17(6) 10 10
F1 K3 U1 145.48(7) . 10
O9 K3 U1 80.47(7) . 10
F5 K3 U1 67.99(6) 10 10
F5 K3 U1 106.80(7) . 10
O5 K3 U1 78.23(7) . 10
O5 K3 U1 20.46(6) 10 10
O8 K3 U1 164.86(7) . 10
O8 K3 U1 67.14(5) 10 10
U1 K3 U1 98.25(3) . 10
F1 K3 K3 100.45(7) 10 2
F1 K3 K3 100.45(7) . 2
O9 K3 K3 168.84(12) . 2
F5 K3 K3 38.91(5) 10 2
F5 K3 K3 38.91(5) . 2
O5 K3 K3 116.44(7) . 2
O5 K3 K3 116.44(7) 10 2
O8 K3 K3 75.44(6) . 2
O8 K3 K3 75.44(6) 10 2
U1 K3 K3 106.56(3) . 2
U1 K3 K3 106.56(3) 10 2
F2 K4 F3 121.06(11) 7_565 8
F2 K4 O3 154.10(10) 7_565 .
F3 K4 O3 83.10(9) 8 .
F2 K4 F4 87.27(9) 7_565 .
F3 K4 F4 116.17(9) 8 .
O3 K4 F4 89.85(10) . .
F2 K4 F4 109.26(9) 7_565 8
F3 K4 F4 64.09(8) 8 8
O3 K4 F4 71.06(10) . 8
F4 K4 F4 160.87(8) . 8
F2 K4 F4 85.21(9) 7_565 2_665
F3 K4 F4 141.35(9) 8 2_665
O3 K4 F4 69.10(9) . 2_665
F4 K4 F4 90.84(12) . 2_665
F4 K4 F4 81.33(10) 8 2_665
F2 K4 O3 79.86(8) 7_565 9
F3 K4 O3 62.89(8) 8 9
O3 K4 O3 122.91(12) . 9
F4 K4 O3 69.37(9) . 9
F4 K4 O3 121.83(10) 8 9
F4 K4 O3 155.57(9) 2_665 9
F2 K4 O7 67.40(10) 7_565 8
F3 K4 O7 69.47(9) 8 8
O3 K4 O7 119.28(10) . 8
F4 K4 O7 150.81(10) . 8
F4 K4 O7 48.31(8) 8 8
F4 K4 O7 100.77(9) 2_665 8
O3 K4 O7 91.24(9) 9 8
F2 K4 B4 92.51(13) 7_565 8
F3 K4 B4 56.45(11) 8 8
O3 K4 B4 94.28(13) . 8
F4 K4 B4 170.85(12) . 8
F4 K4 B4 25.03(12) 8 8
F4 K4 B4 98.27(12) 2_665 8
O3 K4 B4 101.58(12) 9 8
O7 K4 B4 25.71(12) 8 8
F2 K4 B5 61.86(12) 7_565 8
F3 K4 B5 62.11(11) 8 8
O3 K4 B5 134.95(12) . 8
F4 K4 B5 129.85(11) . 8
F4 K4 B5 68.39(10) 8 8
F4 K4 B5 121.76(11) 2_665 8
O3 K4 B5 67.08(10) 9 8
O7 K4 B5 24.35(9) 8 8
B4 K4 B5 43.40(13) 8 8
F2 K4 B3 102.85(13) 7_565 8
F3 K4 B3 20.92(11) 8 8
O3 K4 B3 98.73(12) . 8
F4 K4 B3 129.80(11) . 8
F4 K4 B3 57.37(10) 8 8
F4 K4 B3 138.42(11) 2_665 8
O3 K4 B3 64.55(10) 9 8
O7 K4 B3 49.24(11) 8 8
B4 K4 B3 41.44(13) 8 8
B5 K4 B3 41.81(13) 8 8
F2 K4 K4 41.86(6) 7_565 3_565
F3 K4 K4 129.46(7) 8 3_565
O3 K4 K4 130.92(7) . 3_565
F4 K4 K4 45.48(7) . 3_565
F4 K4 K4 150.59(7) 8 3_565
F4 K4 K4 89.17(6) 2_665 3_565
O3 K4 K4 66.84(7) 9 3_565
O7 K4 K4 107.46(6) 8 3_565
B4 K4 K4 133.17(10) 8 3_565
B5 K4 K4 94.06(8) 8 3_565
B3 K4 K4 124.00(9) 8 3_565
F5 B1 O1 106.9(4) . 3
F5 B1 O1 106.9(4) . .
O1 B1 O1 111.9(4) 3 .
F5 B1 O1 106.9(4) . 2
O1 B1 O1 111.9(4) 3 2
O1 B1 O1 111.9(4) . 2
F2 B2 O2 108.6(4) . 2_565
F2 B2 O2 108.6(4) . .
O2 B2 O2 110.3(4) 2_565 .
F2 B2 O2 108.6(4) . 3_455
O2 B2 O2 110.4(4) 2_565 3_455
O2 B2 O2 110.4(4) . 3_455
F2 B2 K2 180.0 . .
O2 B2 K2 71.4(4) 2_565 .
O2 B2 K2 71.4(4) . .
O2 B2 K2 71.4(4) 3_455 .
F3 B3 O1 111.2(4) . .
F3 B3 O4 109.0(4) . .
O1 B3 O4 102.8(4) . .
F3 B3 O8 110.1(4) . .
O1 B3 O8 112.9(4) . .
O4 B3 O8 110.6(4) . .
F3 B3 U1 110.8(3) . .
O1 B3 U1 53.1(2) . .
O4 B3 U1 51.9(2) . .
O8 B3 U1 139.1(3) . .
F3 B3 K4 41.7(2) . 9
O1 B3 K4 152.4(3) . 9
O4 B3 K4 93.9(3) . 9
O8 B3 K4 80.5(3) . 9
U1 B3 K4 131.15(18) . 9
O4 B4 F4 109.9(4) . .
O4 B4 O7 112.6(4) . .
F4 B4 O7 109.5(4) . .
O4 B4 O6 113.9(4) . .
F4 B4 O6 106.5(4) . .
O7 B4 O6 104.1(4) . .
O4 B4 U1 147.2(4) . 3_565
F4 B4 U1 102.9(3) . 3_565
O7 B4 U1 51.7(2) . 3_565
O6 B4 U1 56.4(2) . 3_565
O4 B4 K4 102.8(3) . 9
F4 B4 K4 53.4(2) . 9
O7 B4 K4 64.0(2) . 9
O6 B4 K4 142.9(3) . 9
U1 B4 K4 94.71(15) 3_565 9
F1 B5 O2 109.9(4) . .
F1 B5 O8 109.6(4) . .
O2 B5 O8 103.3(4) . .
F1 B5 O7 109.2(4) . .
O2 B5 O7 112.5(4) . .
O8 B5 O7 112.2(4) . .
F1 B5 U1 117.0(3) . 2
O2 B5 U1 53.6(2) . 2
O8 B5 U1 50.22(18) . 2
O7 B5 U1 133.7(3) . 2
F1 B5 K4 165.9(3) . 9
O2 B5 K4 75.4(3) . 9
O8 B5 K4 81.0(3) . 9
O7 B5 K4 57.2(2) . 9
U1 B5 K4 76.79(12) 2 9
O6 B6 O6 119.995(12) 3_565 .
O6 B6 O6 119.998(12) 3_565 2_665
O6 B6 O6 119.997(12) . 2_665
O9 B7 O9 120.000(1) 2_665 .
O9 B7 O9 119.999(1) 2_665 3_565
O9 B7 O9 120.001(1) . 3_565
B3 O1 B1 119.7(3) . .
B3 O1 U1 98.9(2) . .
B1 O1 U1 141.4(2) . .
B5 O2 B2 121.4(3) . .
B5 O2 U1 98.2(3) . 2
B2 O2 U1 136.2(2) . 2
B5 O2 K2 92.4(3) . .
B2 O2 K2 83.7(4) . .
U1 O2 K2 114.84(11) 2 .
U1 O3 K4 131.44(15) . .
U1 O3 K4 123.74(15) . 8
K4 O3 K4 104.09(10) . 8
B4 O4 B3 115.4(4) . .
B4 O4 U1 142.2(3) . .
B3 O4 U1 99.9(3) . .
U1 O5 K3 122.33(14) . .
B6 O6 B4 121.6(4) . .
B6 O6 U1 142.0(2) . 3_565
B4 O6 U1 95.0(3) . 3_565
B4 O7 B5 121.4(4) . .
B4 O7 U1 100.6(3) . 3_565
B5 O7 U1 123.1(3) . 3_565
B4 O7 K4 90.2(3) . 9
B5 O7 K4 98.4(3) . 9
U1 O7 K4 119.41(12) 3_565 9
B3 O8 B5 120.4(3) . .
B3 O8 U1 125.5(3) . 2
B5 O8 U1 101.8(2) . 2
B3 O8 K3 94.9(3) . .
B5 O8 K3 89.9(3) . .
U1 O8 K3 119.68(11) 2 .
B7 O9 K3 143.9(3) . .
B5 F1 K3 114.2(3) . .
B5 F1 K2 112.9(2) . .
K3 F1 K2 115.49(9) . .
B2 F2 K4 120.69(9) . 9
B2 F2 K4 120.69(9) . 8_455
K4 F2 K4 96.27(11) 9 8_455
B2 F2 K4 120.69(9) . 7_565
K4 F2 K4 96.27(11) 9 7_565
K4 F2 K4 96.28(11) 8_455 7_565
B3 F3 K1 131.8(3) . .
B3 F3 K4 117.4(3) . 9
K1 F3 K4 109.84(10) . 9
B4 F4 K4 126.3(3) . .
B4 F4 K4 101.6(2) . 9
K4 F4 K4 107.10(10) . 9
B4 F4 K4 128.2(3) . 3_565
K4 F4 K4 91.10(10) . 3_565
K4 F4 K4 98.67(10) 9 3_565
B1 F5 K3 116.04(8) . 2
B1 F5 K3 116.04(8) . .
K3 F5 K3 102.18(10) 2 .
B1 F5 K3 116.04(8) . 3
K3 F5 K3 102.18(10) 2 3
K3 F5 K3 102.18(10) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O5 1.763(3) .
U1 O3 1.775(3) .
U1 O8 2.398(3) 3
U1 O4 2.427(3) .
U1 O1 2.461(3) .
U1 O7 2.462(3) 2_665
U1 O2 2.481(3) 3
U1 O6 2.579(3) 2_665
U1 B3 3.038(5) .
U1 B5 3.054(5) 3
U1 B4 3.083(6) 2_665
U1 K4 4.1086(14) .
K1 F3 2.640(3) 9
K1 F3 2.640(3) 8
K1 F3 2.640(3) 2
K1 F3 2.640(3) 7
K1 F3 2.640(3) .
K1 F3 2.640(3) 3
K1 K4 4.3441(12) 7
K1 K4 4.3441(12) .
K1 K4 4.3441(12) 3
K1 K4 4.3441(12) 8
K1 K4 4.3441(12) 9
K1 K4 4.3441(12) 2
K2 F1 2.870(3) 12_455
K2 F1 2.870(3) 3_455
K2 F1 2.870(3) 10
K2 F1 2.870(3) .
K2 F1 2.870(3) 2_565
K2 F1 2.870(3) 11_565
K2 O2 3.295(3) 2_565
K2 O2 3.295(3) 11_565
K2 O2 3.295(3) .
K2 O2 3.295(3) 10
K2 O2 3.295(3) 12_455
K2 O2 3.295(3) 3_455
K3 F1 2.774(3) 10
K3 F1 2.774(3) .
K3 O9 2.826(5) .
K3 F5 2.895(2) 10
K3 F5 2.895(2) .
K3 O5 3.050(3) .
K3 O5 3.051(3) 10
K3 O8 3.286(3) .
K3 O8 3.286(3) 10
K3 U1 4.2623(11) 10
K3 K3 4.505(3) 2
K4 F2 2.650(3) 7_565
K4 F3 2.669(3) 8
K4 O3 2.712(3) .
K4 F4 2.714(3) .
K4 F4 2.749(3) 8
K4 F4 2.815(3) 2_665
K4 O3 2.859(3) 9
K4 O7 3.017(3) 8
K4 B4 3.355(6) 8
K4 B5 3.550(6) 8
K4 B3 3.561(6) 8
K4 K4 3.948(2) 3_565
B1 F5 1.448(11) .
B1 O1 1.451(4) 3
B1 O1 1.451(4) .
B1 O1 1.451(4) 2
B2 F2 1.456(10) .
B2 O2 1.464(4) 2_565
B2 O2 1.464(4) .
B2 O2 1.464(4) 3_455
B3 F3 1.432(7) .
B3 O1 1.443(6) .
B3 O4 1.456(6) .
B3 O8 1.462(6) .
B3 K4 3.562(6) 9
B4 O4 1.447(7) .
B4 F4 1.449(7) .
B4 O7 1.456(6) .
B4 O6 1.480(6) .
B4 U1 3.083(6) 3_565
B4 K4 3.355(6) 9
B5 F1 1.414(6) .
B5 O2 1.461(6) .
B5 O8 1.462(7) .
B5 O7 1.480(6) .
B5 U1 3.054(5) 2
B5 K4 3.550(6) 9
B6 O6 1.367(3) 3_565
B6 O6 1.367(3) .
B6 O6 1.367(3) 2_665
B7 O9 1.380(4) 2_665
B7 O9 1.380(4) .
B7 O9 1.380(4) 3_565
O2 U1 2.481(3) 2
O3 K4 2.860(3) 8
O6 U1 2.579(3) 3_565
O7 U1 2.462(3) 3_565
O7 K4 3.017(3) 9
O8 U1 2.398(3) 2
F2 K4 2.650(3) 9
F2 K4 2.650(3) 8_455
F2 K4 2.650(3) 7_565
F3 K4 2.669(3) 9
F4 K4 2.749(3) 9
F4 K4 2.815(3) 3_565
F5 K3 2.895(2) 2
F5 K3 2.895(2) 3
