#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/60/4336052.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_4336052
loop_
_publ_author_name
'Han-Qing Wu'
'Ping Ju'
'Huan He'
'Bai-Feng Yang'
'Guo-Yu Yang'
_publ_contact_author_email       ygy@bit.edu.cn
_publ_contact_author_name        'Prof. Guo-Yu Yang'
_publ_section_title
;
 Three New Mixed-Alkali- and Alkaline-Earth-Metal Borates: From 1D Chain
 to 2D Layer to 3D Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10566
_journal_page_last               10570
_journal_paper_doi               10.1021/ic4015465
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'B14 Ba2 H16 K4 O33'
_chemical_formula_weight         1126.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.889(6)
_cell_angle_beta                 95.075(4)
_cell_angle_gamma                105.890(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0768(3)
_cell_length_b                   12.9220(8)
_cell_length_c                   13.3452(9)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.2
_cell_volume                     1416.32(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11608
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    3.484
_exptl_absorpt_correction_T_max  0.6412
_exptl_absorpt_correction_T_min  0.4885
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.642
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0231
_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)+(0.0247P)²+0.2076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                4304
_reflns_number_total             5089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4015465_si_002_2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1416.32(14)
_cod_original_formula_sum        ' B14  Ba2 H16 K4  O33 '
_cod_database_code               4336052
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
B1 B -0.3696(4) 0.6268(3) 1.1396(3) 0.0113(8) Uani 1 1 d .
B2 B -0.2115(4) 0.5044(3) 1.1606(3) 0.0124(8) Uani 1 1 d .
B3 B -0.0854(4) 0.7158(3) 1.2421(3) 0.0097(8) Uani 1 1 d .
B4 B 0.0787(4) 0.8578(3) 1.4116(3) 0.0094(8) Uani 1 1 d .
B5 B 0.1582(4) 0.8810(3) 1.2418(3) 0.0076(7) Uani 1 1 d .
B6 B 0.3889(4) 0.8829(3) 1.1509(3) 0.0102(8) Uani 1 1 d .
B7 B 0.2156(4) 0.9835(3) 1.1081(3) 0.0085(7) Uani 1 1 d .
B8 B 0.0831(4) 0.8516(3) 0.9114(3) 0.0084(7) Uani 1 1 d .
B9 B -0.0856(4) 0.7081(3) 0.7420(3) 0.0092(7) Uani 1 1 d .
B10 B -0.2177(4) 0.5004(3) 0.6957(3) 0.0120(8) Uani 1 1 d .
B11 B -0.3863(4) 0.6257(3) 0.7000(3) 0.0135(8) Uani 1 1 d .
B12 B 0.1627(4) 0.8676(3) 0.7382(3) 0.0072(7) Uani 1 1 d .
B13 B 0.2163(4) 0.9772(3) 0.6087(3) 0.0085(7) Uani 1 1 d .
B14 B 0.3846(4) 0.8675(3) 0.6406(3) 0.0113(8) Uani 1 1 d .
Ba1 Ba 0.82144(2) 0.858729(16) 0.594289(14) 0.01082(7) Uani 1 1 d .
Ba2 Ba 0.82862(2) 0.872590(16) 1.099632(14) 0.00956(7) Uani 1 1 d .
K1 K -0.20033(10) 0.41419(8) 1.37842(7) 0.0325(2) Uani 1 1 d .
K2 K -0.15837(9) 0.36971(7) 0.91199(6) 0.02202(18) Uani 1 1 d .
K3 K 0.43961(9) 0.83512(7) 0.39739(6) 0.01958(18) Uani 1 1 d .
K4 K 0.44207(8) 0.83332(7) 0.89986(6) 0.01682(17) Uani 1 1 d .
O1 O -0.5242(3) 0.6305(2) 1.16158(19) 0.0171(5) Uani 1 1 d D
O2 O -0.3589(3) 0.6456(2) 1.03563(18) 0.0161(5) Uani 1 1 d D
O3 O -0.3545(2) 0.51227(19) 1.13194(18) 0.0145(5) Uani 1 1 d .
O4 O -0.2465(2) 0.71692(18) 1.21974(16) 0.0098(5) Uani 1 1 d .
O5 O -0.2005(3) 0.3953(2) 1.1409(2) 0.0213(6) Uani 1 1 d D
O6 O -0.0819(2) 0.59537(19) 1.20490(17) 0.0122(5) Uani 1 1 d .
O7 O -0.0344(2) 0.75694(18) 1.35811(16) 0.0113(5) Uani 1 1 d .
O8 O 0.0933(2) 0.8924(2) 1.51918(17) 0.0139(5) Uani 1 1 d .
O9 O 0.1729(2) 0.91984(18) 1.36005(16) 0.0090(5) Uani 1 1 d .
O10 O 0.0168(2) 0.78497(18) 1.19246(16) 0.0090(5) Uani 1 1 d .
O11 O 0.2975(2) 0.84473(18) 1.21640(16) 0.0102(5) Uani 1 1 d .
O12 O 0.5036(3) 0.8339(2) 1.1211(2) 0.0183(6) Uani 1 1 d D
O13 O 0.3673(2) 0.95906(19) 1.10436(17) 0.0117(5) Uani 1 1 d .
O14 O 0.2360(3) 1.0929(2) 1.09266(18) 0.0140(5) Uani 1 1 d D
O15 O 0.1584(2) 0.97859(18) 1.20600(15) 0.0079(5) Uani 1 1 d .
O16 O 0.0979(2) 0.8926(2) 1.01832(16) 0.0142(5) Uani 1 1 d .
O17 O -0.0352(2) 0.75332(19) 0.85930(17) 0.0128(5) Uani 1 1 d .
O18 O -0.0839(2) 0.58694(18) 0.71038(17) 0.0114(5) Uani 1 1 d .
O19 O -0.2144(3) 0.3916(2) 0.6850(2) 0.0249(6) Uani 1 1 d D
O20 O -0.3627(2) 0.51289(19) 0.68972(18) 0.0153(5) Uani 1 1 d .
O21 O -0.4681(3) 0.6573(2) 0.7863(2) 0.0329(7) Uani 1 1 d D
O22 O -0.4930(3) 0.6124(2) 0.6017(2) 0.0261(6) Uani 1 1 d D
O23 O -0.2408(2) 0.71317(19) 0.71154(17) 0.0117(5) Uani 1 1 d .
O24 O 0.0205(2) 0.77205(18) 0.68976(16) 0.0099(5) Uani 1 1 d .
O25 O 0.2987(2) 0.82882(19) 0.70759(16) 0.0099(5) Uani 1 1 d .
O26 O 0.4999(3) 0.8207(2) 0.6053(2) 0.0179(5) Uani 1 1 d D
O27 O 0.3635(2) 0.94748(19) 0.59887(17) 0.0130(5) Uani 1 1 d .
O28 O 0.2423(3) 1.0896(2) 0.59954(18) 0.0146(5) Uani 1 1 d .
O29 O 0.1623(2) 0.96748(18) 0.70628(16) 0.0082(5) Uani 1 1 d .
O30 O 0.1824(2) 0.90607(18) 0.85693(16) 0.0092(5) Uani 1 1 d .
O1W O 0.0224(4) 0.3749(2) 1.5118(2) 0.0410(8) Uani 1 1 d D
H1W H -0.0175 0.3258 1.4506 0.062 Uiso 1 1 d RD
H2W H 0.0275 0.3363 1.5531 0.062 Uiso 1 1 d RD
O2W O -0.1192(3) 0.5866(2) 0.94915(19) 0.0235(6) Uani 1 1 d D
H3W H -0.2034 0.5949 0.9679 0.035 Uiso 1 1 d RD
H4W H -0.0800 0.6432 0.9291 0.035 Uiso 1 1 d RD
O3W O 0.6313(3) 0.6712(2) 0.4104(2) 0.0349(7) Uani 1 1 d D
H5W H 0.6791 0.6806 0.3601 0.052 Uiso 1 1 d RD
H6W H 0.5517 0.6130 0.3809 0.052 Uiso 1 1 d RD
H1 H -0.547(5) 0.598(4) 1.203(3) 0.052 Uiso 1 1 d D
H2 H -0.439(4) 0.608(3) 0.993(3) 0.052 Uiso 1 1 d D
H19 H -0.124(3) 0.397(4) 0.700(4) 0.052 Uiso 1 1 d D
H21 H -0.513(5) 0.603(3) 0.803(4) 0.052 Uiso 1 1 d D
H14 H 0.243(6) 1.145(3) 1.148(2) 0.052 Uiso 1 1 d D
H28 H 0.247(6) 1.138(4) 0.657(4) 0.052 Uiso 1 1 d .
H26 H 0.495(5) 0.760(2) 0.614(4) 0.052 Uiso 1 1 d D
H12 H 0.502(5) 0.784(3) 1.145(4) 0.052 Uiso 1 1 d D
H22 H -0.450(5) 0.593(4) 0.554(3) 0.052 Uiso 1 1 d D
H5 H -0.116(3) 0.400(4) 1.170(3) 0.041(14) Uiso 1 1 d D
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'
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'
H H 0.0000 0.0000 '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
O4 B1 O1 111.4(3) . .
O4 B1 O2 108.3(3) . .
O1 B1 O2 106.4(3) . .
O4 B1 O3 111.0(3) . .
O1 B1 O3 110.0(3) . .
O2 B1 O3 109.6(3) . .
O4 B1 Ba2 57.31(15) . 1_455
O1 B1 Ba2 109.9(2) . 1_455
O2 B1 Ba2 53.28(15) . 1_455
O3 B1 Ba2 139.8(2) . 1_455
O6 B2 O3 123.9(3) . .
O6 B2 O5 119.2(3) . .
O3 B2 O5 116.8(3) . .
O10 B3 O7 111.2(3) . .
O10 B3 O4 111.2(2) . .
O7 B3 O4 108.1(3) . .
O10 B3 O6 110.8(3) . .
O7 B3 O6 105.7(2) . .
O4 B3 O6 109.6(3) . .
O10 B3 K2 54.85(14) . 2_567
O7 B3 K2 118.39(19) . 2_567
O4 B3 K2 133.5(2) . 2_567
O6 B3 K2 56.34(14) . 2_567
O10 B3 Ba2 51.43(13) . 1_455
O7 B3 Ba2 124.9(2) . 1_455
O4 B3 Ba2 59.84(14) . 1_455
O6 B3 Ba2 129.4(2) . 1_455
K2 B3 Ba2 93.52(9) 2_567 1_455
O8 B4 O7 115.5(3) . .
O8 B4 O9 122.2(3) . .
O7 B4 O9 122.3(3) . .
O8 B4 K3 97.86(18) . 1_556
O7 B4 K3 111.6(2) . 1_556
O9 B4 K3 61.20(15) . 1_556
O10 B5 O15 111.7(2) . .
O10 B5 O9 110.4(2) . .
O15 B5 O9 107.8(3) . .
O10 B5 O11 109.5(3) . .
O15 B5 O11 109.9(2) . .
O9 B5 O11 107.3(2) . .
O10 B5 K2 56.65(15) . 2_567
O15 B5 K2 125.31(19) . 2_567
O9 B5 K2 126.69(19) . 2_567
O11 B5 K2 52.97(14) . 2_567
O10 B5 Ba2 51.06(13) . 1_455
O15 B5 Ba2 61.60(14) . 1_455
O9 B5 Ba2 116.91(18) . 1_455
O11 B5 Ba2 135.5(2) . 1_455
K2 B5 Ba2 94.18(9) 2_567 1_455
O10 B5 Ba1 126.24(19) . 2_677
O15 B5 Ba1 55.74(14) . 2_677
O9 B5 Ba1 52.06(14) . 2_677
O11 B5 Ba1 124.0(2) . 2_677
K2 B5 Ba1 176.85(12) 2_567 2_677
Ba2 B5 Ba1 88.88(8) 1_455 2_677
O10 B5 K3 116.44(19) . 1_556
O15 B5 K3 131.5(2) . 1_556
O9 B5 K3 59.77(13) . 1_556
O11 B5 K3 48.50(13) . 1_556
K2 B5 K3 79.84(8) 2_567 1_556
Ba2 B5 K3 166.57(12) 1_455 1_556
Ba1 B5 K3 97.32(9) 2_677 1_556
O13 B6 O11 124.4(3) . .
O13 B6 O12 116.6(3) . .
O11 B6 O12 118.7(3) . .
O13 B6 K2 123.5(2) . 2_567
O11 B6 K2 56.31(16) . 2_567
O12 B6 K2 86.6(2) . 2_567
O13 B6 K3 144.0(2) . 1_556
O11 B6 K3 42.32(14) . 1_556
O12 B6 K3 89.27(18) . 1_556
K2 B6 K3 79.94(8) 2_567 1_556
O14 B7 O15 112.8(3) . .
O14 B7 O16 109.3(2) . .
O15 B7 O16 106.8(3) . .
O14 B7 O13 108.0(3) . .
O15 B7 O13 112.1(2) . .
O16 B7 O13 107.6(3) . .
O14 B7 K4 54.33(15) . 2_677
O15 B7 K4 124.2(2) . 2_677
O16 B7 K4 129.00(19) . 2_677
O13 B7 K4 54.17(14) . 2_677
O14 B7 Ba2 105.59(19) . 1_455
O15 B7 Ba2 60.38(15) . 1_455
O16 B7 Ba2 52.13(14) . 1_455
O13 B7 Ba2 145.4(2) . 1_455
K4 B7 Ba2 159.92(12) 2_677 1_455
O16 B8 O17 116.7(3) . .
O16 B8 O30 122.0(3) . .
O17 B8 O30 121.3(3) . .
O16 B8 Ba2 90.22(19) . 2_677
O17 B8 Ba2 133.3(2) . 2_677
O30 B8 Ba2 49.04(14) . 2_677
O24 B9 O23 108.2(2) . .
O24 B9 O17 111.4(3) . .
O23 B9 O17 111.0(3) . .
O24 B9 O18 110.2(2) . .
O23 B9 O18 111.1(3) . .
O17 B9 O18 105.0(2) . .
O24 B9 Ba1 54.46(14) . 1_455
O23 B9 Ba1 53.89(14) . 1_455
O17 B9 Ba1 124.3(2) . 1_455
O18 B9 Ba1 130.7(2) . 1_455
O18 B10 O20 123.9(3) . .
O18 B10 O19 120.9(3) . .
O20 B10 O19 115.2(3) . .
O21 B11 O23 112.0(3) . .
O21 B11 O22 105.1(3) . .
O23 B11 O22 109.1(3) . .
O21 B11 O20 110.5(3) . .
O23 B11 O20 111.7(3) . .
O22 B11 O20 108.2(3) . .
O24 B12 O29 112.4(2) . .
O24 B12 O30 111.0(2) . .
O29 B12 O30 106.4(2) . .
O24 B12 O25 108.4(3) . .
O29 B12 O25 110.6(2) . .
O30 B12 O25 108.1(2) . .
O24 B12 Ba2 124.00(19) . 2_677
O29 B12 Ba2 53.26(14) . 2_677
O30 B12 Ba2 53.33(14) . 2_677
O25 B12 Ba2 127.6(2) . 2_677
O24 B12 Ba1 50.70(13) . 1_455
O29 B12 Ba1 62.28(14) . 1_455
O30 B12 Ba1 118.11(18) . 1_455
O25 B12 Ba1 133.49(19) . 1_455
Ba2 B12 Ba1 86.98(8) 2_677 1_455
O28 B13 O29 113.4(3) . .
O28 B13 O8 109.4(3) . 1_554
O29 B13 O8 106.3(2) . 1_554
O28 B13 O27 108.2(3) . .
O29 B13 O27 111.6(2) . .
O8 B13 O27 107.8(3) 1_554 .
O28 B13 K3 52.31(14) . 2_676
O29 B13 K3 124.1(2) . 2_676
O8 B13 K3 129.60(19) 1_554 2_676
O27 B13 K3 56.41(14) . 2_676
O28 B13 Ba1 107.77(19) . 1_455
O29 B13 Ba1 62.22(15) . 1_455
O8 B13 Ba1 48.86(13) 1_554 1_455
O27 B13 Ba1 142.4(2) . 1_455
K3 B13 Ba1 159.94(12) 2_676 1_455
O25 B14 O27 124.7(3) . .
O25 B14 O26 120.1(3) . .
O27 B14 O26 115.1(3) . .
O25 B14 K1 51.81(16) . 2_567
O27 B14 K1 139.9(2) . 2_567
O26 B14 K1 81.17(19) . 2_567
O8 Ba1 O9 94.25(6) 1_654 2_677
O8 Ba1 O23 118.57(6) 1_654 1_655
O9 Ba1 O23 130.95(6) 2_677 1_655
O8 Ba1 O24 69.55(6) 1_654 1_655
O9 Ba1 O24 128.39(6) 2_677 1_655
O23 Ba1 O24 50.48(6) 1_655 1_655
O8 Ba1 O15 113.27(6) 1_654 2_677
O9 Ba1 O15 50.98(6) 2_677 2_677
O23 Ba1 O15 81.58(6) 1_655 2_677
O24 Ba1 O15 89.78(6) 1_655 2_677
O8 Ba1 O26 161.38(7) 1_654 .
O9 Ba1 O26 83.00(6) 2_677 .
O23 Ba1 O26 75.69(6) 1_655 .
O24 Ba1 O26 126.12(6) 1_655 .
O15 Ba1 O26 79.23(7) 2_677 .
O8 Ba1 O3W 97.46(7) 1_654 .
O9 Ba1 O3W 125.22(7) 2_677 .
O23 Ba1 O3W 87.79(7) 1_655 .
O24 Ba1 O3W 105.74(7) 1_655 .
O15 Ba1 O3W 148.94(7) 2_677 .
O26 Ba1 O3W 69.86(7) . .
O8 Ba1 O28 74.49(6) 1_654 2_676
O9 Ba1 O28 69.15(6) 2_677 2_676
O23 Ba1 O28 150.19(7) 1_655 2_676
O24 Ba1 O28 140.54(6) 1_655 2_676
O15 Ba1 O28 119.61(6) 2_677 2_676
O26 Ba1 O28 87.39(6) . 2_676
O3W Ba1 O28 63.15(7) . 2_676
O8 Ba1 O29 47.68(6) 1_654 1_655
O9 Ba1 O29 83.25(6) 2_677 1_655
O23 Ba1 O29 92.84(6) 1_655 1_655
O24 Ba1 O29 49.07(6) 1_655 1_655
O15 Ba1 O29 70.44(6) 2_677 1_655
O26 Ba1 O29 148.89(6) . 1_655
O3W Ba1 O29 139.57(7) . 1_655
O28 Ba1 O29 113.28(6) 2_676 1_655
O8 Ba1 B9 94.40(8) 1_654 1_655
O9 Ba1 B9 133.57(8) 2_677 1_655
O23 Ba1 B9 25.26(7) 1_655 1_655
O24 Ba1 B9 25.28(7) 1_655 1_655
O15 Ba1 B9 83.94(7) 2_677 1_655
O26 Ba1 B9 100.84(8) . 1_655
O3W Ba1 B9 98.60(8) . 1_655
O28 Ba1 B9 156.28(8) 2_676 1_655
O29 Ba1 B9 69.83(7) 1_655 1_655
O8 Ba1 B5 104.66(8) 1_654 2_677
O9 Ba1 B5 25.52(7) 2_677 2_677
O23 Ba1 B5 106.45(7) 1_655 2_677
O24 Ba1 B5 109.68(7) 1_655 2_677
O15 Ba1 B5 25.46(7) 2_677 2_677
O26 Ba1 B5 80.60(8) . 2_677
O3W Ba1 B5 142.95(8) . 2_677
O28 Ba1 B5 94.48(7) 2_676 2_677
O29 Ba1 B5 75.04(7) 1_655 2_677
B9 Ba1 B5 108.74(9) 1_655 2_677
O8 Ba1 B12 58.03(7) 1_654 1_655
O9 Ba1 B12 105.78(7) 2_677 1_655
O23 Ba1 B12 69.59(7) 1_655 1_655
O24 Ba1 B12 24.03(7) 1_655 1_655
O15 Ba1 B12 77.51(7) 2_677 1_655
O26 Ba1 B12 140.43(7) . 1_655
O3W Ba1 B12 125.65(8) . 1_655
O28 Ba1 B12 132.04(7) 2_676 1_655
O29 Ba1 B12 25.23(7) 1_655 1_655
B9 Ba1 B12 45.29(8) 1_655 1_655
B5 Ba1 B12 91.38(8) 2_677 1_655
O8 Ba1 H26 162.1(9) 1_654 .
O9 Ba1 H26 98.1(5) 2_677 .
O23 Ba1 H26 61.3(6) 1_655 .
O24 Ba1 H26 111.6(5) 1_655 .
O15 Ba1 H26 84.6(9) 2_677 .
O26 Ba1 H26 16.0(4) . .
O3W Ba1 H26 64.8(9) . .
O28 Ba1 H26 97.8(7) 2_676 .
O29 Ba1 H26 146.8(9) 1_655 .
B9 Ba1 H26 86.5(6) 1_655 .
B5 Ba1 H26 91.9(7) 2_677 .
B12 Ba1 H26 129.5(7) 1_655 .
O10 Ba2 O16 69.16(6) 1_655 1_655
O10 Ba2 O14 139.08(6) 1_655 2_677
O16 Ba2 O14 74.39(6) 1_655 2_677
O10 Ba2 O30 131.71(6) 1_655 2_677
O16 Ba2 O30 99.97(6) 1_655 2_677
O14 Ba2 O30 71.98(6) 2_677 2_677
O10 Ba2 O29 91.71(6) 1_655 2_677
O16 Ba2 O29 117.83(6) 1_655 2_677
O14 Ba2 O29 122.09(6) 2_677 2_677
O30 Ba2 O29 50.57(6) 2_677 2_677
O10 Ba2 O2 80.09(7) 1_655 1_655
O16 Ba2 O2 111.06(7) 1_655 1_655
O14 Ba2 O2 96.60(7) 2_677 1_655
O30 Ba2 O2 142.80(6) 2_677 1_655
O29 Ba2 O2 123.35(6) 2_677 1_655
O10 Ba2 O4 50.93(6) 1_655 1_655
O16 Ba2 O4 117.77(6) 1_655 1_655
O14 Ba2 O4 145.69(7) 2_677 1_655
O30 Ba2 O4 130.39(6) 2_677 1_655
O29 Ba2 O4 82.41(6) 2_677 1_655
O2 Ba2 O4 49.37(6) 1_655 1_655
O10 Ba2 O12 122.87(6) 1_655 .
O16 Ba2 O12 163.28(7) 1_655 .
O14 Ba2 O12 90.08(7) 2_677 .
O30 Ba2 O12 80.55(6) 2_677 .
O29 Ba2 O12 75.53(7) 2_677 .
O2 Ba2 O12 63.82(7) 1_655 .
O4 Ba2 O12 72.08(6) 1_655 .
O10 Ba2 O15 50.63(6) 1_655 1_655
O16 Ba2 O15 49.02(6) 1_655 1_655
O14 Ba2 O15 114.12(6) 2_677 1_655
O30 Ba2 O15 85.93(6) 2_677 1_655
O29 Ba2 O15 72.65(6) 2_677 1_655
O2 Ba2 O15 129.96(6) 1_655 1_655
O4 Ba2 O15 95.13(6) 1_655 1_655
O12 Ba2 O15 147.02(6) . 1_655
O10 Ba2 B3 24.90(7) 1_655 1_655
O16 Ba2 B3 93.11(8) 1_655 1_655
O14 Ba2 B3 151.59(8) 2_677 1_655
O30 Ba2 B3 136.13(8) 2_677 1_655
O29 Ba2 B3 86.32(8) 2_677 1_655
O2 Ba2 B3 63.66(8) 1_655 1_655
O4 Ba2 B3 26.04(7) 1_655 1_655
O12 Ba2 B3 98.00(8) . 1_655
O15 Ba2 B3 71.67(7) 1_655 1_655
O10 Ba2 B5 24.94(8) 1_655 1_655
O16 Ba2 B5 58.76(7) 1_655 1_655
O14 Ba2 B5 132.76(8) 2_677 1_655
O30 Ba2 B5 108.49(8) 2_677 1_655
O29 Ba2 B5 79.07(7) 2_677 1_655
O2 Ba2 B5 105.00(8) 1_655 1_655
O4 Ba2 B5 70.81(7) 1_655 1_655
O12 Ba2 B5 137.15(7) . 1_655
O15 Ba2 B5 25.99(7) 1_655 1_655
B3 Ba2 B5 46.08(9) 1_655 1_655
O10 Ba2 B7 63.59(7) 1_655 1_655
O16 Ba2 B7 25.46(8) 1_655 1_655
O14 Ba2 B7 90.32(8) 2_677 1_655
O30 Ba2 B7 86.42(8) 2_677 1_655
O29 Ba2 B7 92.60(8) 2_677 1_655
O2 Ba2 B7 129.83(8) 1_655 1_655
O4 Ba2 B7 113.97(7) 1_655 1_655
O12 Ba2 B7 166.16(8) . 1_655
O15 Ba2 B7 25.45(7) 1_655 1_655
B3 Ba2 B7 88.14(9) 1_655 1_655
B5 Ba2 B7 43.94(8) 1_655 1_655
O1W K1 O22 110.46(9) 2_568 2_467
O1W K1 O1W 78.49(9) 2_568 .
O22 K1 O1W 125.99(9) 2_467 .
O1W K1 O25 159.59(8) 2_568 2_567
O22 K1 O25 85.27(7) 2_467 2_567
O1W K1 O25 81.72(7) . 2_567
O1W K1 O18 80.75(8) 2_568 2_567
O22 K1 O18 162.84(8) 2_467 2_567
O1W K1 O18 67.88(7) . 2_567
O25 K1 O18 87.27(6) 2_567 2_567
O1W K1 O5 105.02(8) 2_568 .
O22 K1 O5 103.62(8) 2_467 .
O1W K1 O5 126.04(8) . .
O25 K1 O5 82.74(6) 2_567 .
O18 K1 O5 60.03(6) 2_567 .
O1W K1 O24 115.95(8) 2_568 2_567
O22 K1 O24 130.73(7) 2_467 2_567
O1W K1 O24 53.04(7) . 2_567
O25 K1 O24 45.90(6) 2_567 2_567
O18 K1 O24 46.04(6) 2_567 2_567
O5 K1 O24 79.93(6) . 2_567
O1W K1 O21 125.72(8) 2_568 2_467
O22 K1 O21 44.28(7) 2_467 2_467
O1W K1 O21 154.74(8) . 2_467
O25 K1 O21 74.59(6) 2_567 2_467
O18 K1 O21 118.70(7) 2_567 2_467
O5 K1 O21 59.86(6) . 2_467
O24 K1 O21 111.88(7) 2_567 2_467
O1W K1 B14 151.55(8) 2_568 2_567
O22 K1 B14 70.93(9) 2_467 2_567
O1W K1 B14 78.57(8) . 2_567
O25 K1 B14 21.82(7) 2_567 2_567
O18 K1 B14 105.69(8) 2_567 2_567
O5 K1 B14 102.01(8) . 2_567
O24 K1 B14 60.49(7) 2_567 2_567
O21 K1 B14 76.19(8) 2_467 2_567
O1W K1 K4 151.75(6) 2_568 2_567
O22 K1 K4 76.68(6) 2_467 2_567
O1W K1 K4 120.48(6) . 2_567
O25 K1 K4 42.28(4) 2_567 2_567
O18 K1 K4 87.43(5) 2_567 2_567
O5 K1 K4 47.40(5) . 2_567
O24 K1 K4 70.51(4) 2_567 2_567
O21 K1 K4 41.50(5) 2_467 2_567
B14 K1 K4 56.56(6) 2_567 2_567
O1W K1 K1 40.69(6) 2_568 2_568
O22 K1 K1 127.56(7) 2_467 2_568
O1W K1 K1 37.79(6) . 2_568
O25 K1 K1 119.36(5) 2_567 2_568
O18 K1 K1 69.44(5) 2_567 2_568
O5 K1 K1 123.61(6) . 2_568
O24 K1 K1 82.73(5) 2_567 2_568
O21 K1 K1 165.22(6) 2_467 2_568
B14 K1 K1 114.70(7) 2_567 2_568
K4 K1 K1 152.67(4) 2_567 2_568
O1W K1 H1W 93.3 2_568 .
O22 K1 H1W 128.2 2_467 .
O1W K1 H1W 17.2 . .
O25 K1 H1W 66.4 2_567 .
O18 K1 H1W 61.5 2_567 .
O5 K1 H1W 113.9 . .
O24 K1 H1W 36.5 2_567 .
O21 K1 H1W 141.0 2_467 .
B14 K1 H1W 67.4 2_567 .
K4 K1 H1W 103.5 2_567 .
K1 K1 H1W 53.1 2_568 .
O1W K1 H5 99.3(8) 2_568 .
O22 K1 H5 118.4(4) 2_467 .
O1W K1 H5 111.7(5) . .
O25 K1 H5 83.4(9) 2_567 .
O18 K1 H5 45.1(4) 2_567 .
O5 K1 H5 14.9(4) . .
O24 K1 H5 69.7(7) 2_567 .
O21 K1 H5 74.4(4) 2_467 .
B14 K1 H5 104.6(9) 2_567 .
K4 K1 H5 55.5(7) 2_567 .
K1 K1 H5 110.4(5) 2_568 .
H1W K1 H5 101.0 . .
O2W K2 O11 147.85(7) . 2_567
O2W K2 O10 135.97(7) . 2_567
O11 K2 O10 52.55(6) 2_567 2_567
O2W K2 O6 84.46(7) . 2_567
O11 K2 O6 93.02(7) 2_567 2_567
O10 K2 O6 51.59(6) 2_567 2_567
O2W K2 O2W 92.72(7) . 2_567
O11 K2 O2W 117.38(7) 2_567 2_567
O10 K2 O2W 74.28(7) 2_567 2_567
O6 K2 O2W 73.68(7) 2_567 2_567
O2W K2 O1 77.70(7) . 2_467
O11 K2 O1 76.84(7) 2_567 2_467
O10 K2 O1 125.10(7) 2_567 2_467
O6 K2 O1 122.63(7) 2_567 2_467
O2W K2 O1 159.36(7) 2_567 2_467
O2W K2 O5 90.34(7) . .
O11 K2 O5 111.13(7) 2_567 .
O10 K2 O5 119.98(6) 2_567 .
O6 K2 O5 139.47(7) 2_567 .
O2W K2 O5 66.44(7) 2_567 .
O1 K2 O5 95.07(7) 2_467 .
O2W K2 O19 75.77(7) . .
O11 K2 O19 75.86(7) 2_567 .
O10 K2 O19 81.64(6) 2_567 .
O6 K2 O19 57.84(6) 2_567 .
O2W K2 O19 130.78(7) 2_567 .
O1 K2 O19 64.98(6) 2_467 .
O5 K2 O19 157.47(7) . .
O2W K2 B6 148.87(9) . 2_567
O11 K2 B6 25.03(8) 2_567 2_567
O10 K2 B6 69.83(8) 2_567 2_567
O6 K2 B6 116.77(8) 2_567 2_567
O2W K2 B6 114.29(8) 2_567 2_567
O1 K2 B6 71.68(8) 2_467 2_567
O5 K2 B6 86.94(8) . 2_567
O19 K2 B6 95.82(8) . 2_567
O2W K2 B5 151.63(8) . 2_567
O11 K2 B5 26.54(7) 2_567 2_567
O10 K2 B5 26.04(7) 2_567 2_567
O6 K2 B5 71.88(8) 2_567 2_567
O2W K2 B5 95.31(8) 2_567 2_567
O1 K2 B5 101.76(8) 2_467 2_567
O5 K2 B5 117.78(8) . 2_567
O19 K2 B5 78.42(8) . 2_567
B6 K2 B5 45.56(9) 2_567 2_567
O2W K2 B3 110.89(8) . 2_567
O11 K2 B3 70.47(8) 2_567 2_567
O10 K2 B3 25.27(7) 2_567 2_567
O6 K2 B3 26.44(8) 2_567 2_567
O2W K2 B3 74.00(8) 2_567 2_567
O1 K2 B3 126.42(8) 2_467 2_567
O5 K2 B3 135.81(8) . 2_567
O19 K2 B3 66.57(7) . 2_567
B6 K2 B3 92.09(9) 2_567 2_567
B5 K2 B3 46.53(9) 2_567 2_567
O2W K2 O12 125.55(7) . 2_567
O11 K2 O12 43.97(6) 2_567 2_567
O10 K2 O12 93.65(6) 2_567 2_567
O6 K2 O12 136.12(7) 2_567 2_567
O2W K2 O12 127.49(7) 2_567 2_567
O1 K2 O12 51.46(6) 2_467 2_567
O5 K2 O12 77.72(7) . 2_567
O19 K2 O12 95.82(6) . 2_567
B6 K2 O12 24.15(8) 2_567 2_567
B5 K2 O12 68.49(7) 2_567 2_567
B3 K2 O12 114.33(8) 2_567 2_567
O2W K2 H3W 16.3 . .
O11 K2 H3W 140.5 2_567 .
O10 K2 H3W 151.3 2_567 .
O6 K2 H3W 99.8 2_567 .
O2W K2 H3W 102.1 2_567 .
O1 K2 H3W 64.7 2_467 .
O5 K2 H3W 82.2 . .
O19 K2 H3W 79.8 . .
B6 K2 H3W 133.6 2_567 .
B5 K2 H3W 157.8 2_567 .
B3 K2 H3W 126.1 2_567 .
O12 K2 H3W 109.8 2_567 .
O2W K2 H19 77.1(9) . .
O11 K2 H19 79.4(9) 2_567 .
O10 K2 H19 72.0(8) 2_567 .
O6 K2 H19 42.9(4) 2_567 .
O2W K2 H19 116.1(4) 2_567 .
O1 K2 H19 79.9(4) 2_467 .
O5 K2 H19 167.1(9) . .
O19 K2 H19 14.9(4) . .
B6 K2 H19 102.5(9) 2_567 .
B5 K2 H19 75.0(9) 2_567 .
B3 K2 H19 53.6(6) 2_567 .
O12 K2 H19 107.4(7) 2_567 .
H3W K2 H19 85.0 . .
O11 K3 O28 106.80(7) 1_554 2_676
O11 K3 O26 162.70(7) 1_554 .
O28 K3 O26 89.84(7) 2_676 .
O11 K3 O27 80.97(7) 1_554 2_676
O28 K3 O27 49.91(6) 2_676 2_676
O26 K3 O27 107.35(7) . 2_676
O11 K3 O19 79.77(7) 1_554 2_566
O28 K3 O19 131.17(7) 2_676 2_566
O26 K3 O19 92.99(8) . 2_566
O27 K3 O19 159.62(7) 2_676 2_566
O11 K3 O27 119.19(6) 1_554 .
O28 K3 O27 111.09(7) 2_676 .
O26 K3 O27 47.64(6) . .
O27 K3 O27 88.89(6) 2_676 .
O19 K3 O27 106.32(7) 2_566 .
O11 K3 O9 49.99(6) 1_554 1_554
O28 K3 O9 135.60(7) 2_676 1_554
O26 K3 O9 114.30(6) . 1_554
O27 K3 O9 86.44(6) 2_676 1_554
O19 K3 O9 86.28(7) 2_566 1_554
O27 K3 O9 69.74(6) . 1_554
O11 K3 O3W 125.23(7) 1_554 .
O28 K3 O3W 61.66(7) 2_676 .
O26 K3 O3W 66.69(7) . .
O27 K3 O3W 111.49(7) 2_676 .
O19 K3 O3W 75.02(7) 2_566 .
O27 K3 O3W 114.31(6) . .
O9 K3 O3W 161.27(7) 1_554 .
O11 K3 B4 67.11(7) 1_554 1_554
O28 K3 B4 156.57(9) 2_676 1_554
O26 K3 B4 95.73(8) . 1_554
O27 K3 B4 106.88(8) 2_676 1_554
O19 K3 B4 71.37(8) 2_566 1_554
O27 K3 B4 59.14(8) . 1_554
O9 K3 B4 23.92(7) 1_554 1_554
O3W K3 B4 141.01(8) . 1_554
O11 K3 B13 92.62(8) 1_554 2_676
O28 K3 B13 24.42(8) 2_676 2_676
O26 K3 B13 101.22(8) . 2_676
O27 K3 B13 25.68(7) 2_676 2_676
O19 K3 B13 149.59(9) 2_566 2_676
O27 K3 B13 103.10(8) . 2_676
O9 K3 B13 111.33(8) 1_554 2_676
O3W K3 B13 86.06(8) . 2_676
B4 K3 B13 132.55(9) 1_554 2_676
O11 K3 B5 24.65(7) 1_554 1_554
O28 K3 B5 125.63(8) 2_676 1_554
O26 K3 B5 138.71(8) . 1_554
O27 K3 B5 85.94(8) 2_676 1_554
O19 K3 B5 79.32(8) 2_566 1_554
O27 K3 B5 95.39(7) . 1_554
O9 K3 B5 25.67(7) 1_554 1_554
O3W K3 B5 145.01(8) . 1_554
B4 K3 B5 43.24(8) 1_554 1_554
B13 K3 B5 105.58(8) 2_676 1_554
O11 K3 B6 19.92(7) 1_554 1_554
O28 K3 B6 86.88(7) 2_676 1_554
O26 K3 B6 174.06(9) . 1_554
O27 K3 B6 66.79(8) 2_676 1_554
O19 K3 B6 92.89(8) 2_566 1_554
O27 K3 B6 129.44(7) . 1_554
O9 K3 B6 65.33(7) 1_554 1_554
O3W K3 B6 115.74(8) . 1_554
B4 K3 B6 85.41(8) 1_554 1_554
B13 K3 B6 73.92(8) 2_676 1_554
B5 K3 B6 42.17(8) 1_554 1_554
O21 K4 O25 86.53(8) 1_655 .
O21 K4 O13 111.32(7) 1_655 2_677
O25 K4 O13 81.70(7) . 2_677
O21 K4 O14 70.45(8) 1_655 2_677
O25 K4 O14 107.72(6) . 2_677
O13 K4 O14 50.60(6) 2_677 2_677
O21 K4 O30 131.55(8) 1_655 .
O25 K4 O30 51.39(6) . .
O13 K4 O30 87.82(6) 2_677 .
O14 K4 O30 137.85(7) 2_677 .
O21 K4 O12 103.52(8) 1_655 .
O25 K4 O12 163.06(7) . .
O13 K4 O12 106.56(7) 2_677 .
O14 K4 O12 88.64(7) 2_677 .
O30 K4 O12 113.19(6) . .
O21 K4 O13 148.96(7) 1_655 .
O25 K4 O13 121.02(6) . .
O13 K4 O13 88.35(6) 2_677 .
O14 K4 O13 109.50(7) 2_677 .
O30 K4 O13 70.36(6) . .
O12 K4 O13 46.31(6) . .
O21 K4 O5 67.53(8) 1_655 2_567
O25 K4 O5 86.11(7) . 2_567
O13 K4 O5 167.81(7) 2_677 2_567
O14 K4 O5 134.67(7) 2_677 2_567
O30 K4 O5 84.69(7) . 2_567
O12 K4 O5 85.27(7) . 2_567
O13 K4 O5 98.13(7) . 2_567
O21 K4 B7 89.30(9) 1_655 2_677
O25 K4 B7 93.46(7) . 2_677
O13 K4 B7 25.83(7) 2_677 2_677
O14 K4 B7 24.94(8) 2_677 2_677
O30 K4 B7 113.00(8) . 2_677
O12 K4 B7 100.17(8) . 2_677
O13 K4 B7 101.87(8) . 2_677
O5 K4 B7 156.82(8) 2_567 2_677
O21 K4 Ba2 79.46(7) 1_655 .
O25 K4 Ba2 150.73(5) . .
O13 K4 Ba2 79.72(5) 2_677 .
O14 K4 Ba2 43.31(4) 2_677 .
O30 K4 Ba2 148.97(5) . .
O12 K4 Ba2 46.09(5) . .
O13 K4 Ba2 80.89(4) . .
O5 K4 Ba2 111.40(5) 2_567 .
B7 K4 Ba2 61.07(6) 2_677 .
O21 K4 K1 53.59(7) 1_655 2_567
O25 K4 K1 44.35(5) . 2_567
O13 K4 K1 119.76(5) 2_677 2_567
O14 K4 K1 113.76(5) 2_677 2_567
O30 K4 K1 78.09(5) . 2_567
O12 K4 K1 132.96(6) . 2_567
O13 K4 K1 136.73(5) . 2_567
O5 K4 K1 49.15(5) 2_567 2_567
B7 K4 K1 117.61(6) 2_677 2_567
Ba2 K4 K1 132.66(2) . 2_567
O21 K4 K4 149.56(7) 1_655 2_677
O25 K4 K4 105.92(5) . 2_677
O13 K4 K4 46.09(5) 2_677 2_677
O14 K4 K4 79.25(5) 2_677 2_677
O30 K4 K4 74.47(5) . 2_677
O12 K4 K4 72.18(5) . 2_677
O13 K4 K4 42.26(4) . 2_677
O5 K4 K4 139.43(6) 2_567 2_677
B7 K4 K4 62.79(6) 2_677 2_677
Ba2 K4 K4 76.46(2) . 2_677
K1 K4 K4 149.18(3) 2_567 2_677
B1 O1 K2 149.81(19) . 2_467
B1 O1 H1 109(3) . .
K2 O1 H1 96(3) 2_467 .
B1 O2 Ba2 101.49(19) . 1_455
B1 O2 H2 111(3) . .
Ba2 O2 H2 134(3) 1_455 .
B2 O3 B1 119.0(3) . .
B1 O4 B3 124.6(3) . .
B1 O4 Ba2 97.80(17) . 1_455
B3 O4 Ba2 94.11(17) . 1_455
B2 O5 K4 132.3(2) . 2_567
B2 O5 K2 93.00(18) . .
K4 O5 K2 98.34(8) 2_567 .
B2 O5 K1 91.42(19) . .
K4 O5 K1 83.45(6) 2_567 .
K2 O5 K1 172.09(9) . .
B2 O5 H5 109(3) . .
K4 O5 H5 113(3) 2_567 .
K2 O5 H5 103(3) . .
K1 O5 H5 69(3) . .
B2 O6 B3 123.1(3) . .
B2 O6 K2 118.8(2) . 2_567
B3 O6 K2 97.22(16) . 2_567
B4 O7 B3 123.1(2) . .
B4 O8 B13 134.3(3) . 1_556
B4 O8 Ba1 115.53(19) . 1_456
B13 O8 Ba1 106.82(17) 1_556 1_456
B4 O9 B5 122.2(3) . .
B4 O9 Ba1 115.59(18) . 2_677
B5 O9 Ba1 102.42(16) . 2_677
B4 O9 K3 94.88(17) . 1_556
B5 O9 K3 94.56(16) . 1_556
Ba1 O9 K3 127.39(8) 2_677 1_556
B3 O10 B5 128.8(2) . .
B3 O10 Ba2 103.67(17) . 1_455
B5 O10 Ba2 104.01(17) . 1_455
B3 O10 K2 99.88(17) . 2_567
B5 O10 K2 97.31(17) . 2_567
Ba2 O10 K2 126.09(8) 1_455 2_567
B6 O11 B5 122.7(2) . .
B6 O11 K2 98.67(19) . 2_567
B5 O11 K2 100.48(18) . 2_567
B6 O11 K3 117.76(19) . 1_556
B5 O11 K3 106.85(16) . 1_556
K2 O11 K3 107.32(7) 2_567 1_556
B6 O12 Ba2 146.6(2) . .
B6 O12 K4 92.99(18) . .
Ba2 O12 K4 86.92(6) . .
B6 O12 K2 69.27(18) . 2_567
Ba2 O12 K2 144.17(9) . 2_567
K4 O12 K2 92.49(7) . 2_567
B6 O12 H12 112(4) . .
Ba2 O12 H12 93(3) . .
K4 O12 H12 132(4) . .
K2 O12 H12 62(3) 2_567 .
B6 O13 B7 116.5(2) . .
B6 O13 K4 133.79(19) . 2_677
B7 O13 K4 100.00(17) . 2_677
B6 O13 K4 92.45(19) . .
B7 O13 K4 121.24(17) . .
K4 O13 K4 91.65(6) 2_677 .
B7 O14 Ba2 126.04(19) . 2_677
B7 O14 K4 100.72(18) . 2_677
Ba2 O14 K4 92.83(7) 2_677 2_677
B7 O14 H14 113(3) . .
Ba2 O14 H14 118(3) 2_677 .
K4 O14 H14 92(4) 2_677 .
B7 O15 B5 118.8(2) . .
B7 O15 Ba1 134.77(19) . 2_677
B5 O15 Ba1 98.80(16) . 2_677
B7 O15 Ba2 94.18(17) . 1_455
B5 O15 Ba2 92.41(17) . 1_455
Ba1 O15 Ba2 109.30(6) 2_677 1_455
B8 O16 B7 136.3(3) . .
B8 O16 Ba2 117.09(19) . 1_455
B7 O16 Ba2 102.40(17) . 1_455
B8 O17 B9 123.6(2) . .
B10 O18 B9 120.1(2) . .
B10 O18 K1 130.1(2) . 2_567
B9 O18 K1 106.13(16) . 2_567
B10 O19 K3 135.5(2) . 2_566
B10 O19 K2 108.9(2) . .
K3 O19 K2 91.30(7) 2_566 .
B10 O19 H19 106(3) . .
K3 O19 H19 118(3) 2_566 .
K2 O19 H19 71(3) . .
B10 O20 B11 121.8(3) . .
B11 O21 K4 141.6(2) . 1_455
B11 O21 K1 92.5(2) . 2_467
K4 O21 K1 84.91(8) 1_455 2_467
B11 O21 H21 112(4) . .
K4 O21 H21 105(4) 1_455 .
K1 O21 H21 83(3) 2_467 .
B11 O22 K1 115.4(2) . 2_467
B11 O22 H22 106(4) . .
K1 O22 H22 134(4) 2_467 .
B11 O23 B9 126.1(2) . .
B11 O23 Ba1 126.71(18) . 1_455
B9 O23 Ba1 100.85(17) . 1_455
B9 O24 B12 128.4(2) . .
B9 O24 Ba1 100.25(17) . 1_455
B12 O24 Ba1 105.28(17) . 1_455
B9 O24 K1 94.79(17) . 2_567
B12 O24 K1 94.41(17) . 2_567
Ba1 O24 K1 138.83(8) 1_455 2_567
B14 O25 B12 121.9(2) . .
B14 O25 K4 120.24(19) . .
B12 O25 K4 101.69(16) . .
B14 O25 K1 106.36(19) . 2_567
B12 O25 K1 109.50(17) . 2_567
K4 O25 K1 93.37(6) . 2_567
B14 O26 Ba1 147.2(2) . .
B14 O26 K3 93.59(18) . .
Ba1 O26 K3 90.42(6) . .
B14 O26 H26 115(3) . .
Ba1 O26 H26 89(3) . .
K3 O26 H26 122(3) . .
B14 O27 B13 117.6(3) . .
B14 O27 K3 134.0(2) . 2_676
B13 O27 K3 97.91(17) . 2_676
B14 O27 K3 92.24(19) . .
B13 O27 K3 123.70(17) . .
K3 O27 K3 91.11(6) 2_676 .
B13 O28 K3 103.28(17) . 2_676
B13 O28 Ba1 126.43(19) . 2_676
K3 O28 Ba1 90.82(7) 2_676 2_676
B13 O28 H28 112(3) . .
K3 O28 H28 94(3) 2_676 .
Ba1 O28 H28 118(3) 2_676 .
B13 O29 B12 119.7(2) . .
B13 O29 Ba2 133.03(19) . 2_677
B12 O29 Ba2 101.64(16) . 2_677
B13 O29 Ba1 92.83(17) . 1_455
B12 O29 Ba1 92.49(16) . 1_455
Ba2 O29 Ba1 107.60(6) 2_677 1_455
B8 O30 B12 123.3(3) . .
B8 O30 Ba2 108.97(18) . 2_677
B12 O30 Ba2 101.13(16) . 2_677
B8 O30 K4 99.04(17) . .
B12 O30 K4 98.09(16) . .
Ba2 O30 K4 128.37(8) 2_677 .
K1 O1W K1 101.51(9) 2_568 .
K1 O1W H1W 146.5 2_568 .
K1 O1W H1W 61.3 . .
K1 O1W H2W 105.4 2_568 .
K1 O1W H2W 140.2 . .
H1W O1W H2W 105.1 . .
K2 O2W K2 87.28(7) . 2_567
K2 O2W H3W 104.0 . .
K2 O2W H3W 125.5 2_567 .
K2 O2W H4W 144.3 . .
K2 O2W H4W 92.3 2_567 .
H3W O2W H4W 105.1 . .
Ba1 O3W K3 84.43(7) . .
Ba1 O3W H5W 103.0 . .
K3 O3W H5W 95.4 . .
Ba1 O3W H6W 151.8 . .
K3 O3W H6W 91.5 . .
H5W O3W H6W 105.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O4 1.449(4) .
B1 O1 1.469(4) .
B1 O2 1.483(4) .
B1 O3 1.498(4) .
B1 Ba2 3.411(4) 1_455
B2 O6 1.354(4) .
B2 O3 1.360(4) .
B2 O5 1.390(4) .
B3 O10 1.449(4) .
B3 O7 1.467(4) .
B3 O4 1.471(4) .
B3 O6 1.500(4) .
B3 K2 3.342(4) 2_567
B3 Ba2 3.343(3) 1_455
B4 O8 1.356(4) .
B4 O7 1.363(4) .
B4 O9 1.377(4) .
B4 K3 3.385(3) 1_556
B5 O10 1.458(4) .
B5 O15 1.472(4) .
B5 O9 1.492(4) .
B5 O11 1.497(4) .
B5 K2 3.294(4) 2_567
B5 Ba2 3.355(3) 1_455
B5 Ba1 3.383(4) 2_677
B5 K3 3.435(3) 1_556
B6 O13 1.353(4) .
B6 O11 1.360(4) .
B6 O12 1.390(4) .
B6 K2 3.178(4) 2_567
B6 K3 3.533(4) 1_556
B7 O14 1.452(4) .
B7 O15 1.460(4) .
B7 O16 1.492(4) .
B7 O13 1.497(4) .
B7 K4 3.383(4) 2_677
B7 Ba2 3.389(4) 1_455
B8 O16 1.350(4) .
B8 O17 1.363(4) .
B8 O30 1.379(4) .
B8 Ba2 3.482(4) 2_677
B9 O24 1.454(4) .
B9 O23 1.455(4) .
B9 O17 1.483(4) .
B9 O18 1.503(4) .
B9 Ba1 3.349(3) 1_455
B10 O18 1.360(4) .
B10 O20 1.367(4) .
B10 O19 1.381(4) .
B11 O21 1.445(5) .
B11 O23 1.446(4) .
B11 O22 1.497(4) .
B11 O20 1.500(4) .
B12 O24 1.457(4) .
B12 O29 1.473(4) .
B12 O30 1.495(4) .
B12 O25 1.500(4) .
B12 Ba2 3.401(4) 2_677
B12 Ba1 3.453(3) 1_455
B13 O28 1.450(4) .
B13 O29 1.459(4) .
B13 O8 1.486(4) 1_554
B13 O27 1.494(4) .
B13 K3 3.414(4) 2_676
B13 Ba1 3.454(3) 1_455
B14 O25 1.352(4) .
B14 O27 1.356(4) .
B14 O26 1.397(4) .
B14 K1 3.488(4) 2_567
Ba1 O8 2.717(2) 1_654
Ba1 O9 2.732(2) 2_677
Ba1 O23 2.755(2) 1_655
Ba1 O24 2.770(2) 1_655
Ba1 O15 2.829(2) 2_677
Ba1 O26 2.848(2) .
Ba1 O3W 2.895(3) .
Ba1 O28 2.902(2) 2_676
Ba1 O29 3.059(2) 1_655
Ba1 B9 3.349(3) 1_655
Ba1 B5 3.383(4) 2_677
Ba1 B12 3.453(3) 1_655
Ba1 H26 2.96(4) .
Ba2 O10 2.689(2) 1_655
Ba2 O16 2.739(2) 1_655
Ba2 O14 2.769(2) 2_677
Ba2 O30 2.780(2) 2_677
Ba2 O29 2.783(2) 2_677
Ba2 O2 2.790(2) 1_655
Ba2 O4 2.898(2) 1_655
Ba2 O12 2.909(2) .
Ba2 O15 2.954(2) 1_655
Ba2 B3 3.343(3) 1_655
Ba2 B5 3.355(3) 1_655
Ba2 B7 3.389(4) 1_655
K1 O1W 2.652(3) 2_568
K1 O22 2.756(3) 2_467
K1 O1W 2.822(3) .
K1 O25 2.857(2) 2_567
K1 O18 2.935(2) 2_567
K1 O5 3.107(3) .
K1 O24 3.229(2) 2_567
K1 O21 3.297(3) 2_467
K1 B14 3.488(4) 2_567
K1 K4 4.0804(13) 2_567
K1 K1 4.2413(18) 2_568
K1 H1W 2.5258 .
K1 H5 2.92(4) .
K2 O2W 2.615(3) .
K2 O11 2.674(2) 2_567
K2 O10 2.774(2) 2_567
K2 O6 2.804(2) 2_567
K2 O2W 2.808(3) 2_567
K2 O1 2.960(2) 2_467
K2 O5 3.046(3) .
K2 O19 3.134(3) .
K2 B6 3.178(4) 2_567
K2 B5 3.294(4) 2_567
K2 B3 3.342(4) 2_567
K2 H3W 2.9389 .
K2 H19 2.98(5) .
K3 O11 2.688(2) 1_554
K3 O28 2.775(2) 2_676
K3 O26 2.850(2) .
K3 O27 2.871(2) 2_676
K3 O19 2.902(3) 2_566
K3 O27 2.903(2) .
K3 O9 2.977(2) 1_554
K3 O3W 3.119(3) .
K3 B4 3.385(3) 1_554
K3 B13 3.414(4) 2_676
K3 B5 3.435(3) 1_554
K3 B6 3.533(4) 1_554
K4 O21 2.715(3) 1_655
K4 O25 2.750(2) .
K4 O13 2.785(2) 2_677
K4 O14 2.797(2) 2_677
K4 O30 2.838(2) .
K4 O12 2.953(2) .
K4 O13 2.984(2) .
K4 O5 3.023(3) 2_567
K4 B7 3.383(4) 2_677
K4 K1 4.0804(13) 2_567
K4 K4 4.1398(16) 2_677
O1 K2 2.960(2) 2_467
O1 H1 0.797(19) .
O2 Ba2 2.790(2) 1_455
O2 H2 0.812(19) .
O4 Ba2 2.898(2) 1_455
O5 K4 3.023(3) 2_567
O5 H5 0.803(19) .
O6 K2 2.804(2) 2_567
O8 B13 1.486(4) 1_556
O8 Ba1 2.717(2) 1_456
O9 Ba1 2.732(2) 2_677
O9 K3 2.977(2) 1_556
O10 Ba2 2.689(2) 1_455
O10 K2 2.774(2) 2_567
O11 K2 2.674(2) 2_567
O11 K3 2.688(2) 1_556
O12 K2 3.391(3) 2_567
O12 H12 0.794(19) .
O13 K4 2.785(2) 2_677
O14 Ba2 2.769(2) 2_677
O14 K4 2.797(2) 2_677
O14 H14 0.822(19) .
O15 Ba1 2.829(2) 2_677
O15 Ba2 2.954(2) 1_455
O16 Ba2 2.739(2) 1_455
O18 K1 2.935(2) 2_567
O19 K3 2.902(3) 2_566
O19 H19 0.809(19) .
O21 K4 2.714(3) 1_455
O21 K1 3.297(3) 2_467
O21 H21 0.805(19) .
O22 K1 2.756(3) 2_467
O22 H22 0.794(19) .
O23 Ba1 2.755(2) 1_455
O24 Ba1 2.770(2) 1_455
O24 K1 3.229(2) 2_567
O25 K1 2.857(2) 2_567
O26 H26 0.816(19) .
O27 K3 2.871(2) 2_676
O28 K3 2.775(2) 2_676
O28 Ba1 2.902(2) 2_676
O28 H28 0.83(5) .
O29 Ba2 2.783(2) 2_677
O29 Ba1 3.059(2) 1_455
O30 Ba2 2.780(2) 2_677
O1W K1 2.652(3) 2_568
O1W H1W 0.8499 .
O1W H2W 0.8501 .
O2W K2 2.808(3) 2_567
O2W H3W 0.8499 .
O2W H4W 0.8500 .
O3W H5W 0.8500 .
O3W H6W 0.8499 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12 H12 O2 0.794(19) 2.64(5) 3.014(3) 111(4) 1_655
O12 H12 O1 0.794(19) 2.01(2) 2.785(3) 164(5) 1_655
O26 H26 O22 0.816(19) 1.90(2) 2.696(4) 165(5) 1_655
O28 H28 O4 0.83(5) 2.10(5) 2.914(3) 166(4) 2_577
O14 H14 O21 0.822(19) 2.65(4) 3.180(4) 124(4) 2_577
O14 H14 O17 0.822(19) 2.59(4) 3.021(3) 114(4) 2_577
O14 H14 O23 0.822(19) 2.22(2) 3.037(3) 174(4) 2_577
O21 H21 O3 0.805(19) 2.10(2) 2.890(3) 168(5) 2_467
O2 H2 O3 0.812(19) 2.25(2) 3.057(3) 173(5) 2_467
O1 H1 O20 0.797(19) 2.35(2) 3.143(3) 174(5) 2_467
O3W H6W O20 0.85 1.94 2.791(3) 175.9 2_566
O3W H5W O7 0.85 2.52 3.147(3) 131.1 1_654
O3W H5W O4 0.85 2.18 3.011(3) 166.2 1_654
O1W H2W O7 0.85 1.93 2.777(3) 177.6 2_568
O5 H5 O18 0.803(19) 2.25(2) 3.026(3) 164(4) 2_567
O19 H19 O6 0.809(19) 2.12(2) 2.886(3) 158(4) 2_567
O2W H4W O17 0.85 1.89 2.725(3) 166.5 .
O2W H3W O2 0.85 1.90 2.737(3) 166.2 .
