#------------------------------------------------------------------------------
#$Date: 2019-07-05 03:02:52 +0300 (Fri, 05 Jul 2019) $
#$Revision: 216754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/37/7123776.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_7123776
loop_
_publ_author_name
'Li, Yahui'
'Yu, Hongwei'
'Han, Guopeng'
'Li, Hao'
'Yang, Zhihua'
'Pan, Shilie'
_publ_section_title
;
 Ba3B10O17F2·0.1KF: The First Mixed Alkali/Alkaline-Earth Metal
 Fluorooxoborate with Unprecedented Double-layered B-O/F Anionic
 Arrangement
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02808K
_journal_year                    2019
_chemical_formula_moiety         'B10 Ba3 F2.09 K0.09 O17'
_chemical_formula_sum            'B10 Ba3 F2.09 K0.09 O17'
_chemical_formula_weight         835.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-11-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2019-02-26 deposited with the CCDC.    2019-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                108.909(4)
_cell_angle_beta                 94.499(4)
_cell_angle_gamma                90.543(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6187(3)
_cell_length_b                   11.2123(6)
_cell_length_c                   11.3236(6)
_cell_measurement_reflns_used    3030
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      3.49
_cell_volume                     791.99(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10007
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         1.921
_exptl_absorpt_coefficient_mu    7.517
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0633 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.8294.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             749
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0169P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3021
_reflns_number_total             3626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02808k2.cif
_cod_data_source_block           112121222
_cod_database_code               7123776
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(K1) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
2. Others
 Fixed Sof: K1(0.08524) F3(0.08524)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ba1 Ba 1.33723(4) 0.87585(3) 0.58904(3) 0.01116(8) Uani 1 1 d . . .
Ba2 Ba 1.25832(4) 0.16535(3) 0.97546(3) 0.01146(8) Uani 1 1 d . . .
Ba3 Ba 0.87978(5) 0.44424(3) 0.81546(3) 0.01307(8) Uani 1 1 d . . .
B1 B 1.3451(8) 0.6065(6) 0.7730(5) 0.0095(12) Uani 1 1 d . . .
B2 B 1.0080(8) 0.6961(6) 0.7523(5) 0.0117(12) Uani 1 1 d . . .
B3 B 0.6405(8) 0.6710(5) 0.6709(5) 0.0085(12) Uani 1 1 d . . .
B4 B 0.8743(8) 0.7679(6) 0.5760(5) 0.0103(12) Uani 1 1 d . . .
B5 B 0.7943(8) 0.8188(5) 0.3804(5) 0.0079(12) Uani 1 1 d . . .
B6 B 0.6083(9) 0.6272(6) 0.2435(5) 0.0124(13) Uani 1 1 d . . .
B7 B 0.4454(8) 0.8343(6) 0.2916(5) 0.0085(12) Uani 1 1 d . . .
B8 B 0.2549(9) 0.8087(6) -0.0719(5) 0.0096(12) Uani 1 1 d . . .
B9 B 0.3126(8) 0.9629(6) 0.1529(5) 0.0085(12) Uani 1 1 d . . .
B10 B 0.0836(9) 0.8948(6) 0.2814(5) 0.0105(12) Uani 1 1 d . . .
O1 O 1.1303(4) 0.5898(3) 0.7426(3) 0.0079(7) Uani 1 1 d . . .
O2 O 0.7923(5) 0.6570(3) 0.7535(3) 0.0108(8) Uani 1 1 d . . .
O3 O 1.0298(5) 0.7508(3) 0.6517(3) 0.0135(8) Uani 1 1 d . . .
O4 O 0.4418(5) 0.6429(3) 0.6746(3) 0.0129(8) Uani 1 1 d . . .
O5 O 0.9154(5) 0.8354(3) 0.4993(3) 0.0109(8) Uani 1 1 d . . .
O6 O 0.7876(5) 0.6827(3) 0.3061(3) 0.0110(8) Uani 1 1 d . . .
O7 O 0.6798(5) 0.7217(3) 0.5778(3) 0.0112(8) Uani 1 1 d . . .
O8 O 0.5599(5) 0.5031(3) 0.2060(3) 0.0122(8) Uani 1 1 d . . .
O9 O 0.5899(4) 0.8661(3) 0.4011(3) 0.0078(7) Uani 1 1 d . . .
O10 O 0.4606(5) 0.7016(3) 0.2147(3) 0.0164(8) Uani 1 1 d . . .
O11 O 0.2380(5) 0.8457(3) 0.3362(3) 0.0121(8) Uani 1 1 d . . .
O12 O 0.4750(5) 0.9171(3) 0.2176(3) 0.0093(7) Uani 1 1 d . . .
O13 O 0.1134(5) 0.9404(3) 0.1859(3) 0.0120(8) Uani 1 1 d . . .
O14 O -0.1112(5) 0.8934(3) 0.3108(3) 0.0103(7) Uani 1 1 d . . .
O15 O 0.3226(5) 0.9213(3) 0.0183(3) 0.0111(8) Uani 1 1 d . . .
O16 O 0.3911(5) 0.7159(3) -0.1072(3) 0.0097(7) Uani 1 1 d . . .
O17 O 0.0634(5) 0.8000(3) -0.1267(3) 0.0129(8) Uani 1 1 d . . .
F1 F 0.3571(4) 1.0986(3) 0.1902(2) 0.0163(7) Uani 1 1 d . . .
F2 F 1.0988(5) 0.3721(3) 0.9738(3) 0.0223(7) Uani 1 1 d . . .
K1 K 1.000000 0.500000 0.500000 0.025(2) Uani 0.1705 2 d S TU P
F3 F 1.234(7) 0.623(5) 0.429(4) 0.050(13) Uani 0.0852 1 d . U .
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'
Ba Ba -0.3244 2.2819 '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'
K K 0.2009 0.2494 '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'
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
O3 Ba1 B4 23.86(12) . .
O3 Ba1 O4 61.62(9) . 1_655
O3 Ba1 O5 48.57(9) . .
O3 Ba1 O7 105.63(10) . 1_655
O3 Ba1 O9 134.42(10) . 2_776
O3 Ba1 O9 143.72(10) . 1_655
O3 Ba1 O11 104.30(10) . 1_655
O3 Ba1 O12 116.48(9) . 2_776
O3 Ba1 O14 86.88(10) . 2_676
O3 Ba1 F1 99.46(9) . 2_776
O3 Ba1 F3 62.6(9) . .
O4 Ba1 B4 82.54(12) 1_655 .
O5 Ba1 B4 24.70(11) . .
O5 Ba1 O4 104.47(9) . 1_655
O5 Ba1 O9 101.51(9) . 2_776
O5 Ba1 O14 68.78(9) . 2_676
O5 Ba1 F1 145.08(8) . 2_776
O7 Ba1 B4 122.57(13) 1_655 .
O7 Ba1 O4 45.14(8) 1_655 1_655
O7 Ba1 O5 135.96(10) 1_655 .
O7 Ba1 O9 117.51(9) 1_655 2_776
O7 Ba1 O14 154.43(9) 1_655 2_676
O7 Ba1 F1 56.27(8) 1_655 2_776
O7 Ba1 F3 69.8(9) 1_655 .
O9 Ba1 B4 119.84(12) 2_776 .
O9 Ba1 B4 131.37(12) 1_655 .
O9 Ba1 O4 151.70(9) 2_776 1_655
O9 Ba1 O4 105.68(9) 1_655 1_655
O9 Ba1 O5 113.05(9) 1_655 .
O9 Ba1 O7 63.98(9) 1_655 1_655
O9 Ba1 O9 73.60(10) 1_655 2_776
O9 Ba1 O11 50.33(9) 1_655 1_655
O9 Ba1 O12 99.32(9) 1_655 2_776
O9 Ba1 O14 117.75(9) 1_655 2_676
O9 Ba1 O14 47.66(8) 2_776 2_676
O9 Ba1 F1 101.46(8) 1_655 2_776
O9 Ba1 F1 92.88(8) 2_776 2_776
O9 Ba1 F3 81.6(9) 1_655 .
O11 Ba1 B4 83.76(11) 1_655 .
O11 Ba1 O4 120.71(9) 1_655 1_655
O11 Ba1 O5 62.81(9) 1_655 .
O11 Ba1 O7 102.01(9) 1_655 1_655
O11 Ba1 O9 81.35(9) 1_655 2_776
O11 Ba1 O12 129.97(10) 1_655 2_776
O11 Ba1 O14 96.14(9) 1_655 2_676
O11 Ba1 F1 151.74(8) 1_655 2_776
O11 Ba1 F3 64.2(9) 1_655 .
O12 Ba1 B4 125.59(12) 2_776 .
O12 Ba1 O4 104.13(9) 2_776 1_655
O12 Ba1 O5 128.22(9) 2_776 .
O12 Ba1 O7 93.98(9) 2_776 1_655
O12 Ba1 O9 49.63(9) 2_776 2_776
O12 Ba1 O14 60.46(9) 2_776 2_676
O12 Ba1 F1 45.98(9) 2_776 2_776
O12 Ba1 F3 161.7(9) 2_776 .
O14 Ba1 B4 76.93(12) 2_676 .
O14 Ba1 O4 135.29(8) 2_676 1_655
O14 Ba1 F1 100.25(8) 2_676 2_776
F1 Ba1 B4 122.27(11) 2_776 .
F1 Ba1 O4 59.16(8) 2_776 1_655
F3 Ba1 B4 61.8(9) . .
F3 Ba1 O4 58.5(9) . 1_655
F3 Ba1 O5 66.4(9) . .
F3 Ba1 O9 145.4(9) . 2_776
F3 Ba1 O14 135.1(9) . 2_676
F3 Ba1 F1 115.8(9) . 2_776
B8 Ba2 B9 45.00(13) 2_766 2_766
O2 Ba2 B8 84.13(11) 2_767 2_766
O2 Ba2 B9 129.03(11) 2_767 2_766
O2 Ba2 O14 144.49(9) 2_767 2_666
O12 Ba2 B8 64.82(11) 2_766 2_766
O12 Ba2 B9 24.65(11) 2_766 2_766
O12 Ba2 O2 145.87(9) 2_766 2_767
O12 Ba2 O13 95.56(9) 2_766 2_666
O12 Ba2 O14 57.54(9) 2_766 2_666
O12 Ba2 O15 86.72(9) 2_766 1_646
O12 Ba2 O15 49.20(9) 2_766 2_766
O13 Ba2 B8 157.58(12) 2_666 2_766
O13 Ba2 B9 112.99(11) 2_666 2_766
O13 Ba2 O2 117.31(9) 2_666 2_767
O13 Ba2 O14 44.08(8) 2_666 2_666
O13 Ba2 O15 90.20(9) 2_666 1_646
O13 Ba2 O15 133.16(9) 2_666 2_766
O14 Ba2 B8 121.20(11) 2_666 2_766
O14 Ba2 B9 80.99(11) 2_666 2_766
O15 Ba2 B8 78.48(12) 1_646 2_766
O15 Ba2 B8 24.82(12) 2_766 2_766
O15 Ba2 B9 70.33(11) 1_646 2_766
O15 Ba2 B9 25.04(11) 2_766 2_766
O15 Ba2 O2 101.27(9) 1_646 2_767
O15 Ba2 O2 105.44(9) 2_766 2_767
O15 Ba2 O14 107.63(9) 1_646 2_666
O15 Ba2 O14 106.02(8) 2_766 2_666
O15 Ba2 O15 62.33(10) 2_766 1_646
O16 Ba2 B8 23.87(12) 2_766 2_766
O16 Ba2 B9 66.26(12) 2_766 2_766
O16 Ba2 O2 64.98(8) 2_766 2_767
O16 Ba2 O12 81.26(9) 2_766 2_766
O16 Ba2 O13 172.48(9) 2_766 2_666
O16 Ba2 O14 129.66(9) 2_766 2_666
O16 Ba2 O15 48.66(9) 2_766 2_766
O16 Ba2 O15 96.40(10) 2_766 1_646
O16 Ba2 O17 111.83(9) 2_766 2_666
O16 Ba2 F1 67.37(9) 2_766 1_646
O17 Ba2 B8 126.20(11) 2_666 2_766
O17 Ba2 B9 157.46(12) 2_666 2_766
O17 Ba2 O2 47.68(9) 2_666 2_767
O17 Ba2 O12 166.37(10) 2_666 2_766
O17 Ba2 O13 71.90(9) 2_666 2_666
O17 Ba2 O14 112.55(9) 2_666 2_666
O17 Ba2 O15 137.06(9) 2_666 2_766
O17 Ba2 O15 88.00(9) 2_666 1_646
O17 Ba2 F1 68.25(9) 2_666 1_646
F1 Ba2 B8 64.83(11) 1_646 2_766
F1 Ba2 B9 91.56(11) 1_646 2_766
F1 Ba2 O2 56.46(8) 1_646 2_767
F1 Ba2 O12 115.93(9) 1_646 2_766
F1 Ba2 O13 120.07(9) 1_646 2_666
F1 Ba2 O14 153.80(9) 1_646 2_666
F1 Ba2 O15 46.58(8) 1_646 1_646
F1 Ba2 O15 68.81(8) 1_646 2_766
F2 Ba2 B8 114.75(13) . 2_766
F2 Ba2 B9 128.32(12) . 2_766
F2 Ba2 O2 68.70(9) . 2_767
F2 Ba2 O12 110.54(9) . 2_766
F2 Ba2 O13 81.31(10) . 2_666
F2 Ba2 O14 77.60(9) . 2_666
F2 Ba2 O15 134.53(10) . 2_766
F2 Ba2 O15 161.32(9) . 1_646
F2 Ba2 O16 93.38(10) . 2_766
F2 Ba2 O17 73.58(10) . 2_666
F2 Ba2 F1 125.08(9) . 1_646
B2 Ba3 B6 112.85(14) . 2_666
B2 Ba3 K1 47.65(10) . .
B6 Ba3 K1 100.27(10) 2_666 .
O1 Ba3 B2 25.55(12) . .
O1 Ba3 B6 133.48(12) . 2_666
O1 Ba3 O2 51.76(9) . .
O1 Ba3 O6 65.64(10) . 2_766
O1 Ba3 O8 116.03(9) . 2_666
O1 Ba3 O10 152.78(10) . 2_666
O1 Ba3 O11 125.04(9) . 2_666
O1 Ba3 K1 42.15(7) . .
O1 Ba3 F3 78.6(10) . 2_766
O2 Ba3 B2 27.20(12) . .
O2 Ba3 B6 86.05(12) . 2_666
O2 Ba3 O6 112.33(9) . 2_766
O2 Ba3 O8 64.85(9) . 2_666
O2 Ba3 O11 129.76(9) . 2_666
O2 Ba3 K1 54.59(7) . .
O6 Ba3 B2 90.41(12) 2_766 .
O6 Ba3 B6 129.95(12) 2_766 2_666
O6 Ba3 O8 146.96(9) 2_766 2_666
O6 Ba3 O11 68.67(9) 2_766 2_666
O6 Ba3 K1 62.89(7) 2_766 .
O8 Ba3 B2 92.02(12) 2_666 .
O8 Ba3 B6 24.17(12) 2_666 2_666
O8 Ba3 O11 87.92(9) 2_666 2_666
O8 Ba3 K1 95.50(6) 2_666 .
O10 Ba3 B2 136.57(13) 2_666 .
O10 Ba3 B6 24.21(12) 2_666 2_666
O10 Ba3 O2 110.16(10) 2_666 .
O10 Ba3 O6 114.92(10) 2_666 2_766
O10 Ba3 O8 47.43(10) 2_666 2_666
O10 Ba3 O11 46.28(9) 2_666 2_666
O10 Ba3 K1 111.97(7) 2_666 .
O11 Ba3 B2 137.55(11) 2_666 .
O11 Ba3 B6 64.42(12) 2_666 2_666
O11 Ba3 K1 90.08(5) 2_666 .
F2 Ba3 B2 120.66(13) . .
F2 Ba3 B2 73.81(12) 2_767 .
F2 Ba3 B6 121.83(12) . 2_666
F2 Ba3 B6 103.31(12) 2_767 2_666
F2 Ba3 O1 104.50(10) . .
F2 Ba3 O1 85.19(10) 2_767 .
F2 Ba3 O2 74.52(9) 2_767 .
F2 Ba3 O2 141.17(10) . .
F2 Ba3 O6 72.11(9) . 2_766
F2 Ba3 O6 126.07(10) 2_767 2_766
F2 Ba3 O8 132.38(9) . 2_666
F2 Ba3 O8 86.05(9) 2_767 2_666
F2 Ba3 O10 111.22(10) 2_767 2_666
F2 Ba3 O10 101.13(10) . 2_666
F2 Ba3 O11 148.31(9) 2_767 2_666
F2 Ba3 O11 88.57(9) . 2_666
F2 Ba3 F2 73.05(11) . 2_767
F2 Ba3 K1 131.99(7) . .
F2 Ba3 K1 121.45(7) 2_767 .
F2 Ba3 F3 141.2(10) . 2_766
F2 Ba3 F3 144.8(10) 2_767 2_766
F3 Ba3 B2 78.4(10) 2_766 .
F3 Ba3 B6 68.4(10) 2_766 2_666
F3 Ba3 O2 70.9(10) 2_766 .
F3 Ba3 O6 74.5(10) 2_766 2_766
F3 Ba3 O8 73.8(10) 2_766 2_666
F3 Ba3 O10 75.7(10) 2_766 2_666
F3 Ba3 O11 60.9(10) 2_766 2_666
F3 Ba3 K1 36.5(10) 2_766 .
O1 B1 O4 109.9(4) . 1_655
O1 B1 O8 113.6(4) . 2_766
O1 B1 O16 109.8(4) . 1_656
O1 B1 K1 42.0(2) . .
O4 B1 O16 105.5(4) 1_655 1_656
O4 B1 K1 74.2(2) 1_655 .
O8 B1 O4 111.2(4) 2_766 1_655
O8 B1 O16 106.3(4) 2_766 1_656
O8 B1 K1 108.7(3) 2_766 .
O16 B1 K1 142.3(3) 1_656 .
O1 B2 Ba3 53.8(2) . .
O1 B2 O2 108.4(4) . .
O1 B2 O3 113.5(4) . .
O1 B2 O17 110.8(4) . 1_656
O1 B2 K1 63.4(2) . .
O2 B2 Ba3 57.4(2) . .
O2 B2 O17 107.0(4) . 1_656
O2 B2 K1 86.7(3) . .
O3 B2 Ba3 145.1(4) . .
O3 B2 O2 110.6(4) . .
O3 B2 O17 106.3(4) . 1_656
O3 B2 K1 67.5(3) . .
O17 B2 Ba3 108.5(3) 1_656 .
O17 B2 K1 166.2(3) 1_656 .
K1 B2 Ba3 78.71(14) . .
Ba1 B3 K1 126.19(16) 1_455 .
O2 B3 Ba1 145.7(4) . 1_455
O2 B3 O7 121.1(4) . .
O2 B3 K1 72.8(3) . .
O4 B3 Ba1 68.3(3) . 1_455
O4 B3 O2 124.3(4) . .
O4 B3 O7 114.5(4) . .
O4 B3 K1 130.8(3) . .
O7 B3 Ba1 56.6(2) . 1_455
O7 B3 K1 71.4(3) . .
O3 B4 Ba1 55.2(2) . .
O3 B4 O5 116.9(4) . .
O3 B4 O7 121.6(4) . .
O3 B4 K1 67.7(3) . .
O5 B4 Ba1 61.7(2) . .
O5 B4 O7 121.5(5) . .
O5 B4 K1 117.1(3) . .
O7 B4 Ba1 176.5(3) . .
O7 B4 K1 86.9(3) . .
K1 B4 Ba1 92.68(15) . .
O5 B5 Ba1 102.1(3) . 2_776
O5 B5 O6 107.8(4) . .
O5 B5 O14 110.0(4) . 1_655
O6 B5 Ba1 150.1(3) . 2_776
O6 B5 O14 110.0(4) . 1_655
O9 B5 Ba1 55.7(2) . 2_776
O9 B5 O5 111.5(4) . .
O9 B5 O6 111.4(4) . .
O9 B5 O14 106.1(4) . 1_655
O14 B5 Ba1 57.7(2) 1_655 2_776
O6 B6 Ba3 160.0(4) . 2_666
O6 B6 O10 119.2(5) . .
O8 B6 Ba3 65.2(3) . 2_666
O8 B6 O6 125.5(5) . .
O8 B6 O10 115.3(5) . .
O10 B6 Ba3 53.6(2) . 2_666
Ba1 B7 Ba1 84.96(13) 2_776 1_455
O9 B7 Ba1 59.3(2) . 2_776
O9 B7 Ba1 53.8(2) . 1_455
O9 B7 O10 110.6(4) . .
O9 B7 O11 107.6(4) . .
O9 B7 O12 111.1(4) . .
O10 B7 Ba1 114.1(3) . 1_455
O10 B7 Ba1 148.4(3) . 2_776
O10 B7 O11 106.1(4) . .
O11 B7 Ba1 54.6(2) . 1_455
O11 B7 Ba1 105.5(3) . 2_776
O12 B7 Ba1 56.5(2) . 2_776
O12 B7 Ba1 135.3(3) . 1_455
O12 B7 O10 110.5(4) . .
O12 B7 O11 110.9(4) . .
O15 B8 Ba2 63.4(3) . 2_766
O16 B8 Ba2 54.3(2) . 2_766
O16 B8 O15 117.6(5) . .
O17 B8 Ba2 171.8(3) . 2_766
O17 B8 O15 118.6(5) . .
O17 B8 O16 123.6(5) . .
Ba2 B9 Ba2 94.29(13) 2_766 1_464
O12 B9 Ba2 137.8(3) . 1_464
O12 B9 Ba2 55.2(2) . 2_766
O12 B9 O15 113.0(4) . .
O12 B9 F1 104.1(4) . .
O13 B9 Ba2 106.9(3) . 1_464
O13 B9 Ba2 146.9(4) . 2_766
O13 B9 O12 114.1(4) . .
O13 B9 O15 111.7(4) . .
O13 B9 F1 109.7(4) . .
O15 B9 Ba2 59.5(2) . 2_766
O15 B9 Ba2 56.9(2) . 1_464
O15 B9 F1 103.3(4) . .
F1 B9 Ba2 103.4(3) . 2_766
F1 B9 Ba2 50.6(2) . 1_464
O11 B10 Ba2 144.2(4) . 2_666
O13 B10 Ba2 58.1(3) . 2_666
O13 B10 O11 121.5(4) . .
O14 B10 Ba2 67.6(3) . 2_666
O14 B10 O11 123.0(4) . .
O14 B10 O13 115.4(5) . .
B1 O1 Ba3 126.4(3) . .
B1 O1 K1 117.0(3) . .
B2 O1 Ba3 100.6(3) . .
B2 O1 B1 120.4(4) . .
B2 O1 K1 88.0(3) . .
K1 O1 Ba3 95.70(10) . .
Ba2 O2 K1 161.16(11) 2_767 .
Ba3 O2 Ba2 96.78(9) . 2_767
Ba3 O2 K1 81.94(9) . .
B2 O2 Ba2 95.5(3) . 2_767
B2 O2 Ba3 95.4(3) . .
B2 O2 K1 66.1(2) . .
B3 O2 Ba2 111.2(3) . 2_767
B3 O2 Ba3 127.8(3) . .
B3 O2 B2 123.2(4) . .
B3 O2 K1 83.6(3) . .
Ba1 O3 K1 110.67(11) . .
B2 O3 Ba1 134.1(3) . .
B2 O3 K1 83.2(3) . .
B4 O3 Ba1 100.9(3) . .
B4 O3 B2 124.2(4) . .
B4 O3 K1 85.7(3) . .
B1 O4 Ba1 126.1(3) 1_455 1_455
B3 O4 Ba1 87.9(3) . 1_455
B3 O4 B1 128.1(4) . 1_455
B4 O5 Ba1 93.6(3) . .
B4 O5 B5 122.3(4) . .
B5 O5 Ba1 136.6(3) . .
B5 O6 Ba3 123.8(3) . 2_766
B6 O6 Ba3 110.7(3) . 2_766
B6 O6 B5 118.9(4) . .
Ba1 O7 K1 164.96(12) 1_455 .
B3 O7 Ba1 99.3(3) . 1_455
B3 O7 K1 84.5(3) . .
B4 O7 Ba1 121.4(3) . 1_455
B4 O7 B3 118.8(4) . .
B4 O7 K1 67.7(3) . .
B1 O8 Ba3 128.7(3) 2_766 2_666
B6 O8 Ba3 90.6(3) . 2_666
B6 O8 B1 134.4(4) . 2_766
Ba1 O9 Ba1 106.40(10) 1_455 2_776
B5 O9 Ba1 99.6(3) . 2_776
B5 O9 Ba1 131.6(3) . 1_455
B7 O9 Ba1 101.4(2) . 1_455
B7 O9 Ba1 95.1(3) . 2_776
B7 O9 B5 116.3(4) . .
B6 O10 Ba3 102.2(3) . 2_666
B6 O10 B7 121.4(4) . .
B7 O10 Ba3 115.3(3) . 2_666
Ba1 O11 Ba3 109.82(10) 1_455 2_666
B7 O11 Ba1 99.6(3) . 1_455
B7 O11 Ba3 92.3(3) . 2_666
B10 O11 Ba1 129.8(3) . 1_455
B10 O11 Ba3 96.3(3) . 2_666
B10 O11 B7 122.0(4) . .
Ba1 O12 Ba2 108.61(10) 2_776 2_766
B7 O12 Ba1 97.9(3) . 2_776
B7 O12 Ba2 116.7(3) . 2_766
B9 O12 Ba1 108.4(3) . 2_776
B9 O12 Ba2 100.2(2) . 2_766
B9 O12 B7 124.3(4) . .
B9 O13 Ba2 129.9(3) . 2_666
B10 O13 Ba2 98.7(3) . 2_666
B10 O13 B9 122.5(4) . .
Ba1 O14 Ba2 97.68(9) 2_676 2_666
B5 O14 Ba1 97.0(3) 1_455 2_676
B5 O14 Ba2 118.2(3) 1_455 2_666
B10 O14 Ba1 123.0(3) . 2_676
B10 O14 Ba2 89.0(3) . 2_666
B10 O14 B5 128.8(4) . 1_455
Ba2 O15 Ba2 117.67(10) 2_766 1_464
B8 O15 Ba2 91.8(3) . 2_766
B8 O15 Ba2 120.9(3) . 1_464
B8 O15 B9 129.9(4) . .
B9 O15 Ba2 98.9(3) . 1_464
B9 O15 Ba2 95.4(3) . 2_766
B1 O16 Ba2 133.9(3) 1_454 2_766
B8 O16 Ba2 101.8(3) . 2_766
B8 O16 B1 119.7(4) . 1_454
B2 O17 Ba2 109.6(3) 1_454 2_666
B8 O17 Ba2 118.4(3) . 2_666
B8 O17 B2 118.9(4) . 1_454
Ba2 F1 Ba1 146.51(11) 1_464 2_776
B9 F1 Ba1 98.6(3) . 2_776
B9 F1 Ba2 105.6(2) . 1_464
Ba2 F2 Ba3 117.01(11) . 2_767
Ba3 F2 Ba2 135.68(12) . .
Ba3 F2 Ba3 106.95(11) . 2_767
B2 K1 B2 180.0(2) 2_766 .
B2 K1 B4 130.76(16) . 2_766
B2 K1 B4 49.24(16) 2_766 2_766
B2 K1 B4 49.24(16) . .
B2 K1 B4 130.76(16) 2_766 .
B2 K1 O7 124.49(13) . 2_766
B2 K1 O7 55.51(13) . .
B2 K1 O7 55.51(13) 2_766 2_766
B2 K1 O7 124.49(13) 2_766 .
B4 K1 B4 180.0(2) 2_766 .
B4 K1 O7 25.41(12) 2_766 2_766
B4 K1 O7 154.59(12) 2_766 .
B4 K1 O7 154.60(12) . 2_766
B4 K1 O7 25.40(12) . .
O1 K1 B2 151.46(13) . 2_766
O1 K1 B2 28.54(13) . .
O1 K1 B2 28.54(13) 2_766 2_766
O1 K1 B2 151.46(13) 2_766 .
O1 K1 B4 76.81(13) . .
O1 K1 B4 76.81(13) 2_766 2_766
O1 K1 B4 103.19(13) 2_766 .
O1 K1 B4 103.19(13) . 2_766
O1 K1 O1 180.0 . 2_766
O1 K1 O3 127.15(10) 2_766 .
O1 K1 O3 127.14(10) . 2_766
O1 K1 O3 52.86(10) . .
O1 K1 O3 52.86(10) 2_766 2_766
O1 K1 O7 83.39(9) 2_766 2_766
O1 K1 O7 96.61(9) . 2_766
O1 K1 O7 83.39(9) . .
O1 K1 O7 96.61(9) 2_766 .
O3 K1 B2 29.36(13) . .
O3 K1 B2 150.64(13) . 2_766
O3 K1 B2 29.36(13) 2_766 2_766
O3 K1 B2 150.64(13) 2_766 .
O3 K1 B4 153.40(12) 2_766 .
O3 K1 B4 26.60(12) 2_766 2_766
O3 K1 B4 153.40(12) . 2_766
O3 K1 B4 26.60(12) . .
O3 K1 O3 180.0 . 2_766
O3 K1 O7 46.00(9) . .
O3 K1 O7 134.00(9) . 2_766
O3 K1 O7 134.00(9) 2_766 .
O3 K1 O7 46.00(9) 2_766 2_766
O7 K1 O7 180.0 2_766 .
F3 K1 B2 92.0(11) . .
F3 K1 B2 88.0(11) . 2_766
F3 K1 B2 88.0(11) 2_766 .
F3 K1 B2 92.0(11) 2_766 2_766
F3 K1 B4 70.8(11) . .
F3 K1 B4 109.2(11) . 2_766
F3 K1 B4 70.8(11) 2_766 2_766
F3 K1 B4 109.2(11) 2_766 .
F3 K1 O1 96.7(11) 2_766 2_766
F3 K1 O1 83.3(11) 2_766 .
F3 K1 O1 83.3(11) . 2_766
F3 K1 O1 96.7(11) . .
F3 K1 O3 67.8(11) . .
F3 K1 O3 112.2(11) 2_766 .
F3 K1 O3 67.8(11) 2_766 2_766
F3 K1 O3 112.2(11) . 2_766
F3 K1 O7 94.1(11) 2_766 2_766
F3 K1 O7 94.1(11) . .
F3 K1 O7 85.9(11) 2_766 .
F3 K1 O7 85.9(11) . 2_766
F3 K1 F3 180.0 2_766 .
Ba3 F3 Ba1 125.0(17) 2_766 .
K1 F3 Ba1 117.8(16) . .
K1 F3 Ba3 102.3(17) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 B4 3.259(6) .
Ba1 O3 2.725(3) .
Ba1 O4 3.132(3) 1_655
Ba1 O5 2.875(3) .
Ba1 O7 2.850(3) 1_655
Ba1 O9 2.784(3) 1_655
Ba1 O9 2.893(3) 2_776
Ba1 O11 2.796(3) 1_655
Ba1 O12 2.820(3) 2_776
Ba1 O14 2.942(3) 2_676
Ba1 F1 3.026(3) 2_776
Ba1 F3 2.87(5) .
Ba2 B8 3.299(6) 2_766
Ba2 B9 3.408(5) 2_766
Ba2 O2 3.116(3) 2_767
Ba2 O12 2.842(3) 2_766
Ba2 O13 2.938(3) 2_666
Ba2 O14 3.162(3) 2_666
Ba2 O15 2.951(3) 2_766
Ba2 O15 2.959(3) 1_646
Ba2 O16 2.738(3) 2_766
Ba2 O17 2.788(3) 2_666
Ba2 F1 2.800(3) 1_646
Ba2 F2 2.561(3) .
Ba3 B2 3.250(6) .
Ba3 B6 3.285(6) 2_666
Ba3 O1 2.670(3) .
Ba3 O2 2.751(3) .
Ba3 O6 2.834(3) 2_766
Ba3 O8 2.982(3) 2_666
Ba3 O10 2.705(3) 2_666
Ba3 O11 3.202(4) 2_666
Ba3 F2 2.554(3) .
Ba3 F2 2.591(3) 2_767
Ba3 K1 3.9583(3) .
Ba3 F3 2.67(4) 2_766
B1 O1 1.432(6) .
B1 O4 1.489(6) 1_655
B1 O8 1.464(7) 2_766
B1 O16 1.512(6) 1_656
B1 K1 3.556(6) .
B2 O1 1.426(7) .
B2 O2 1.492(6) .
B2 O3 1.473(6) .
B2 O17 1.499(7) 1_656
B2 K1 2.983(6) .
B3 O2 1.363(6) .
B3 O4 1.356(6) .
B3 O7 1.391(6) .
B3 K1 3.389(5) .
B4 O3 1.343(6) .
B4 O5 1.364(6) .
B4 O7 1.387(6) .
B4 K1 2.990(6) .
B5 O5 1.467(6) .
B5 O6 1.484(6) .
B5 O9 1.466(6) .
B5 O14 1.485(6) 1_655
B6 O6 1.366(7) .
B6 O8 1.345(7) .
B6 O10 1.378(7) .
B7 O9 1.449(6) .
B7 O10 1.469(7) .
B7 O11 1.492(6) .
B7 O12 1.459(6) .
B8 O15 1.386(6) .
B8 O16 1.364(7) .
B8 O17 1.356(6) .
B9 O12 1.444(6) .
B9 O13 1.440(6) .
B9 O15 1.449(6) .
B9 F1 1.461(6) .
B10 O11 1.366(7) .
B10 O13 1.362(6) .
B10 O14 1.358(6) .
O1 K1 2.669(3) .
O2 K1 3.259(3) .
O3 K1 2.776(4) .
O7 K1 3.228(3) .
K1 F3 2.41(5) 2_766
K1 F3 2.41(5) .
