#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/20/2232043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2232043
loop_
_publ_author_name
'Gao, Yi-Hong'
_publ_section_title
;
 Potassium decaborate monohydrate
;
_journal_coeditor_code           RU2014
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i57
_journal_paper_doi               10.1107/S1600536811039109
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'H6 B10 K2 O19'
_chemical_formula_structural     'K2[B10 O14 (O H)4] , H2 O'
_chemical_formula_sum            'B10 H6 K2 O19'
_chemical_formula_weight         496.35
_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                99.038(6)
_cell_angle_beta                 106.595(6)
_cell_angle_gamma                91.314(6)
_cell_formula_units_Z            2
_cell_length_a                   7.5612(7)
_cell_length_b                   9.2236(10)
_cell_length_c                   11.7298(13)
_cell_measurement_reflns_used    1883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.60
_cell_volume                     772.26(14)
_computing_cell_refinement       'SAINT  (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT  (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'combination of ω and φ-scans '
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11219
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.9621
_exptl_absorpt_correction_T_min  0.8951
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS, Sheldrick, 2008a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3148
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0546P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                2141
_reflns_number_total             3148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ru2014.cif
_cod_data_source_block           I
_cod_original_formula_sum        'H6 B10 K2 O19'
_cod_database_code               2232043
_cod_database_fobs_code          2232043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
K K1 0.02003(11) -0.04398(8) 0.24158(6) 0.0193(2) Uani d . 1 1
K K2 0.57020(11) 0.25524(8) 0.28774(7) 0.0228(2) Uani d . 1 1
O O1 0.1964(3) -0.0442(2) 0.46853(19) 0.0157(5) Uani d D 1 1
H H1 0.132(4) -0.108(3) 0.492(3) 0.019 Uiso d D 1 1
O O2 0.4077(3) 0.1569(2) 0.51318(18) 0.0135(5) Uani d . 1 1
O O3 0.6155(3) 0.3561(2) 0.54323(18) 0.0133(5) Uani d . 1 1
O O4 0.3447(3) 0.0566(2) 0.67480(18) 0.0137(5) Uani d . 1 1
O O5 0.5940(3) 0.2474(2) 0.71450(18) 0.0129(5) Uani d . 1 1
O O6 0.4224(3) 0.2380(2) 0.85610(18) 0.0135(5) Uani d . 1 1
O O7 0.6184(3) 0.1485(2) 1.02546(18) 0.0133(5) Uani d . 1 1
O O8 0.6280(3) 0.0473(2) 0.82680(18) 0.0137(5) Uani d . 1 1
O O9 0.4452(3) 0.3433(2) 1.06130(19) 0.0158(5) Uani d D 1 1
H H9 0.372(4) 0.410(3) 1.037(3) 0.019 Uiso d D 1 1
O O10 0.8021(3) 0.5425(2) 0.51410(18) 0.0142(5) Uani d . 1 1
O O11 0.9851(3) 0.7373(2) 0.48289(19) 0.0162(5) Uani d D 1 1
H H11 0.948(4) 0.698(3) 0.4022(17) 0.019 Uiso d D 1 1
O O12 0.7542(3) 0.5525(2) 0.70700(18) 0.0134(5) Uani d . 1 1
O O13 0.9867(3) 0.7205(2) 0.67953(18) 0.0148(5) Uani d . 1 1
O O14 0.8285(3) 0.7940(2) 0.82488(18) 0.0129(5) Uani d . 1 1
O O15 0.9989(3) 0.7625(2) 1.02361(18) 0.0131(5) Uani d . 1 1
O O16 1.0478(3) 0.6058(2) 0.85501(19) 0.0144(5) Uani d . 1 1
O O17 0.7994(3) 0.9505(2) 1.00052(18) 0.0122(5) Uani d . 1 1
O O18 1.2111(3) 0.5743(2) 1.04997(19) 0.0149(5) Uani d D 1 1
H H18 1.247(4) 0.615(3) 1.1280(17) 0.018 Uiso d D 1 1
O O19 -0.0980(4) -0.3366(3) 0.2539(2) 0.0208(6) Uani d D 1 1
H H19A -0.213(4) -0.315(4) 0.214(3) 0.025 Uiso d D 1 1
H H19B -0.079(5) -0.424(3) 0.213(3) 0.025 Uiso d D 1 1
B B1 0.3158(5) 0.0559(4) 0.5553(3) 0.0130(8) Uani d . 1 1
B B2 0.5436(5) 0.2550(4) 0.5960(3) 0.0114(8) Uani d . 1 1
B B3 0.4978(5) 0.1472(4) 0.7673(3) 0.0133(8) Uani d . 1 1
B B4 0.4912(5) 0.2461(4) 0.9766(3) 0.0130(8) Uani d . 1 1
B B5 0.6787(5) 0.0482(4) 0.9462(3) 0.0126(8) Uani d . 1 1
B B6 0.7263(5) 0.4844(4) 0.5928(3) 0.0144(8) Uani d . 1 1
B B7 0.9241(5) 0.6669(4) 0.5601(3) 0.0145(8) Uani d . 1 1
B B8 0.9041(5) 0.6680(4) 0.7659(3) 0.0125(8) Uani d . 1 1
B B9 0.8708(5) 0.8327(4) 0.9451(3) 0.0139(8) Uani d . 1 1
B B10 1.0838(5) 0.6471(4) 0.9752(3) 0.0131(8) Uani d . 1 1
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'
H H 0.0000 0.0000 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 K1 O17 . 1_444 174.90(7)
O1 K1 O15 . 1_444 133.58(7)
O17 K1 O15 1_444 1_444 48.29(6)
O1 K1 O19 . . 82.07(7)
O17 K1 O19 1_444 . 95.19(7)
O15 K1 O19 1_444 . 69.42(7)
O1 K1 O14 . 2_666 106.78(7)
O17 K1 O14 1_444 2_666 76.92(6)
O15 K1 O14 1_444 2_666 95.24(6)
O19 K1 O14 . 2_666 163.93(7)
O1 K1 O13 . 2_666 84.58(7)
O17 K1 O13 1_444 2_666 95.68(6)
O15 K1 O13 1_444 2_666 137.05(6)
O19 K1 O13 . 2_666 148.03(7)
O14 K1 O13 2_666 2_666 47.83(6)
O1 K1 O8 . 2_656 92.13(7)
O17 K1 O8 1_444 2_656 92.85(6)
O15 K1 O8 1_444 2_656 65.98(6)
O19 K1 O8 . 2_656 109.80(7)
O14 K1 O8 2_666 2_656 57.44(6)
O13 K1 O8 2_666 2_656 99.57(6)
O1 K1 O4 . 2_556 85.11(7)
O17 K1 O4 1_444 2_556 89.86(6)
O15 K1 O4 1_444 2_556 114.24(6)
O19 K1 O4 . 2_556 67.25(6)
O14 K1 O4 2_666 2_556 125.91(6)
O13 K1 O4 2_666 2_556 82.81(6)
O8 K1 O4 2_656 2_556 176.19(6)
O1 K1 B9 . 1_444 157.71(9)
O17 K1 B9 1_444 1_444 24.12(8)
O15 K1 B9 1_444 1_444 24.22(8)
O19 K1 B9 . 1_444 82.81(8)
O14 K1 B9 2_666 1_444 84.64(8)
O13 K1 B9 2_666 1_444 116.44(8)
O8 K1 B9 2_656 1_444 77.75(8)
O4 K1 B9 2_556 1_444 103.92(8)
O1 K1 B9 . 2_666 127.37(8)
O17 K1 B9 1_444 2_666 56.94(8)
O15 K1 B9 1_444 2_666 73.78(8)
O19 K1 B9 . 2_666 143.12(8)
O14 K1 B9 2_666 2_666 22.67(7)
O13 K1 B9 2_666 2_666 65.68(8)
O8 K1 B9 2_656 2_666 54.80(8)
O4 K1 B9 2_556 2_666 129.01(8)
B9 K1 B9 1_444 2_666 62.00(11)
O1 K1 B8 . 2_666 98.97(8)
O17 K1 B8 1_444 2_666 83.04(7)
O15 K1 B8 1_444 2_666 115.06(8)
O19 K1 B8 . 2_666 170.63(8)
O14 K1 B8 2_666 2_666 23.88(7)
O13 K1 B8 2_666 2_666 24.34(7)
O8 K1 B8 2_656 2_666 79.52(8)
O4 K1 B8 2_556 2_666 103.49(7)
B9 K1 B8 1_444 2_666 98.62(9)
B9 K1 B8 2_666 2_666 41.76(8)
O1 K1 B5 . 2_656 113.22(8)
O17 K1 B5 1_444 2_656 71.76(7)
O15 K1 B5 1_444 2_656 51.42(7)
O19 K1 B5 . 2_656 111.08(8)
O14 K1 B5 2_666 2_656 53.30(7)
O13 K1 B5 2_666 2_656 100.87(7)
O8 K1 B5 2_656 2_656 21.09(7)
O4 K1 B5 2_556 2_656 161.47(7)
B9 K1 B5 1_444 2_656 58.07(9)
B9 K1 B5 2_666 2_656 41.61(9)
B8 K1 B5 2_666 2_656 77.18(8)
O1 K1 H1 . . 16.6(4)
O17 K1 H1 1_444 . 158.9(5)
O15 K1 H1 1_444 . 128.2(6)
O19 K1 H1 . . 67.4(5)
O14 K1 H1 2_666 . 122.9(5)
O13 K1 H1 2_666 . 94.0(6)
O8 K1 H1 2_656 . 104.0(6)
O4 K1 H1 2_556 . 72.8(6)
B9 K1 H1 1_444 . 149.0(5)
B9 K1 H1 2_666 . 143.9(5)
B8 K1 H1 2_666 . 112.2(5)
B5 K1 H1 2_656 . 124.6(6)
O1 K1 H19A . . 94.6(6)
O17 K1 H19A 1_444 . 81.8(6)
O15 K1 H19A 1_444 . 68.3(7)
O19 K1 H19A . . 17.8(5)
O14 K1 H19A 2_666 . 158.6(6)
O13 K1 H19A 2_666 . 138.3(6)
O8 K1 H19A 2_656 . 122.1(6)
O4 K1 H19A 2_556 . 55.7(6)
B9 K1 H19A 1_444 . 74.9(6)
B9 K1 H19A 2_666 . 136.6(6)
B8 K1 H19A 2_666 . 154.1(5)
B5 K1 H19A 2_656 . 117.3(7)
H1 K1 H19A . . 78.5(7)
O9 K2 O3 1_554 . 141.92(7)
O9 K2 O14 1_554 2_666 65.70(6)
O3 K2 O14 . 2_666 105.21(6)
O9 K2 O4 1_554 2_656 124.58(6)
O3 K2 O4 . 2_656 92.81(6)
O14 K2 O4 2_666 2_656 98.79(6)
O9 K2 O8 1_554 2_656 88.70(6)
O3 K2 O8 . 2_656 117.87(6)
O14 K2 O8 2_666 2_656 56.20(6)
O4 K2 O8 2_656 2_656 45.99(6)
O9 K2 O12 1_554 2_666 72.67(6)
O3 K2 O12 . 2_666 75.21(6)
O14 K2 O12 2_666 2_666 47.02(6)
O4 K2 O12 2_656 2_666 135.50(6)
O8 K2 O12 2_656 2_666 102.11(6)
O9 K2 O7 1_554 1_554 44.43(6)
O3 K2 O7 . 1_554 167.31(6)
O14 K2 O7 2_666 1_554 87.46(6)
O4 K2 O7 2_656 1_554 84.39(6)
O8 K2 O7 2_656 1_554 68.47(6)
O12 K2 O7 2_666 1_554 115.24(6)
O9 K2 O13 1_554 2_766 98.63(7)
O3 K2 O13 . 2_766 93.83(6)
O14 K2 O13 2_666 2_766 160.94(6)
O4 K2 O13 2_656 2_766 80.88(6)
O8 K2 O13 2_656 2_766 115.44(6)
O12 K2 O13 2_666 2_766 141.42(6)
O7 K2 O13 1_554 2_766 73.52(6)
O9 K2 B4 1_554 1_554 21.30(7)
O3 K2 B4 . 1_554 162.61(8)
O14 K2 B4 2_666 1_554 72.97(8)
O4 K2 B4 2_656 1_554 104.57(7)
O8 K2 B4 2_656 1_554 76.05(7)
O12 K2 B4 2_666 1_554 92.23(8)
O7 K2 B4 1_554 1_554 23.41(7)
O13 K2 B4 2_766 1_554 88.60(8)
O9 K2 B8 1_554 2_666 71.35(8)
O3 K2 B8 . 2_666 87.22(7)
O14 K2 B8 2_666 2_666 23.57(7)
O4 K2 B8 2_656 2_666 115.36(8)
O8 K2 B8 2_656 2_666 77.97(7)
O12 K2 B8 2_666 2_666 24.15(7)
O7 K2 B8 1_554 2_666 105.18(7)
O13 K2 B8 2_766 2_666 163.68(7)
B4 K2 B8 1_554 2_666 85.73(9)
O9 K2 K1 1_554 1_655 102.67(5)
O3 K2 K1 . 1_655 110.21(5)
O14 K2 K1 2_666 1_655 128.57(5)
O4 K2 K1 2_656 1_655 44.62(4)
O8 K2 K1 2_656 1_655 74.44(4)
O12 K2 K1 2_666 1_655 174.44(5)
O7 K2 K1 1_554 1_655 59.57(4)
O13 K2 K1 2_766 1_655 41.24(4)
B4 K2 K1 1_554 1_655 82.73(7)
B8 K2 K1 2_666 1_655 151.92(6)
O9 K2 K1 1_554 . 95.28(5)
O3 K2 K1 . . 92.11(5)
O14 K2 K1 2_666 . 33.68(4)
O4 K2 K1 2_656 . 68.36(5)
O8 K2 K1 2_656 . 37.13(4)
O12 K2 K1 2_666 . 69.44(4)
O7 K2 K1 1_554 . 98.32(4)
O13 K2 K1 2_766 . 148.91(4)
B4 K2 K1 1_554 . 94.67(6)
B8 K2 K1 2_666 . 47.09(6)
K1 K2 K1 1_655 . 108.49(2)
B1 O1 K1 . . 133.0(2)
B1 O1 H1 . . 118(2)
K1 O1 H1 . . 105(2)
B1 O2 B2 . . 118.7(3)
B6 O3 B2 . . 131.3(3)
B6 O3 K2 . . 114.9(2)
B2 O3 K2 . . 113.08(18)
B1 O4 B3 . . 122.0(3)
B1 O4 K2 . 2_656 105.55(18)
B3 O4 K2 . 2_656 103.33(17)
B1 O4 K1 . 2_556 115.2(2)
B3 O4 K1 . 2_556 111.89(18)
K2 O4 K1 2_656 2_556 93.40(6)
B2 O5 B3 . . 123.1(3)
B4 O6 B3 . . 123.6(3)
B5 O7 B4 . . 117.8(3)
B5 O7 K2 . 1_556 150.4(2)
B4 O7 K2 . 1_556 90.76(18)
B5 O8 B3 . . 123.5(3)
B5 O8 K1 . 2_656 105.5(2)
B3 O8 K1 . 2_656 113.16(19)
B5 O8 K2 . 2_656 105.48(19)
B3 O8 K2 . 2_656 102.58(18)
K1 O8 K2 2_656 2_656 104.84(6)
B4 O9 K2 . 1_556 110.0(2)
B4 O9 H9 . . 118(2)
K2 O9 H9 1_556 . 131(2)
B6 O10 B7 . . 117.7(3)
B7 O11 H11 . . 118(2)
B6 O12 B8 . . 122.0(3)
B6 O12 K2 . 2_666 107.8(2)
B8 O12 K2 . 2_666 97.29(18)
B7 O13 B8 . . 121.6(3)
B7 O13 K1 . 2_666 117.81(19)
B8 O13 K1 . 2_666 98.63(17)
B7 O13 K2 . 2_766 99.5(2)
B8 O13 K2 . 2_766 124.05(19)
K1 O13 K2 2_666 2_766 92.77(6)
B9 O14 B8 . . 123.0(3)
B9 O14 K1 . 2_666 101.92(19)
B8 O14 K1 . 2_666 104.07(18)
B9 O14 K2 . 2_666 111.8(2)
B8 O14 K2 . 2_666 103.88(18)
K1 O14 K2 2_666 2_666 111.90(7)
B9 O15 B10 . . 118.2(3)
B9 O15 K1 . 1_666 98.35(19)
B10 O15 K1 . 1_666 142.67(19)
B10 O16 B8 . . 123.4(3)
B9 O17 B5 . 1_565 127.9(3)
B9 O17 K1 . 1_666 98.70(19)
B5 O17 K1 1_565 1_666 132.52(19)
B10 O18 H18 . . 116(2)
K1 O19 H19A . . 87(2)
K1 O19 H19B . . 129(2)
H19A O19 H19B . . 106(3)
O4 B1 O1 . . 122.8(3)
O4 B1 O2 . . 122.0(3)
O1 B1 O2 . . 115.2(3)
O5 B2 O3 . . 125.8(3)
O5 B2 O2 . . 121.4(3)
O3 B2 O2 . . 112.9(3)
O8 B3 O4 . . 107.8(3)
O8 B3 O5 . . 109.8(3)
O4 B3 O5 . . 111.9(3)
O8 B3 O6 . . 110.3(3)
O4 B3 O6 . . 109.0(3)
O5 B3 O6 . . 108.0(3)
O6 B4 O9 . . 125.4(3)
O6 B4 O7 . . 121.1(3)
O9 B4 O7 . . 113.5(3)
O6 B4 K2 . 1_556 167.7(2)
O9 B4 K2 . 1_556 48.70(16)
O7 B4 K2 . 1_556 65.83(16)
O8 B5 O7 . . 122.7(3)
O8 B5 O17 . 1_545 122.6(3)
O7 B5 O17 . 1_545 114.7(3)
O8 B5 K1 . 2_656 53.38(16)
O7 B5 K1 . 2_656 138.7(2)
O17 B5 K1 1_545 2_656 83.00(19)
O12 B6 O3 . . 123.4(3)
O12 B6 O10 . . 121.7(3)
O3 B6 O10 . . 114.8(3)
O13 B7 O11 . . 118.4(3)
O13 B7 O10 . . 122.2(3)
O11 B7 O10 . . 119.4(3)
O13 B8 O14 . . 107.9(3)
O13 B8 O12 . . 112.3(3)
O14 B8 O12 . . 108.8(3)
O13 B8 O16 . . 109.0(3)
O14 B8 O16 . . 111.0(3)
O12 B8 O16 . . 107.9(3)
O13 B8 K1 . 2_666 57.03(15)
O14 B8 K1 . 2_666 52.05(14)
O12 B8 K1 . 2_666 136.1(2)
O16 B8 K1 . 2_666 115.82(19)
O13 B8 K2 . 2_666 112.4(2)
O14 B8 K2 . 2_666 52.56(15)
O12 B8 K2 . 2_666 58.56(15)
O16 B8 K2 . 2_666 138.4(2)
K1 B8 K2 2_666 2_666 85.00(8)
O14 B9 O17 . . 123.1(3)
O14 B9 O15 . . 122.4(3)
O17 B9 O15 . . 114.4(3)
O14 B9 K1 . 1_666 172.8(2)
O17 B9 K1 . 1_666 57.17(16)
O15 B9 K1 . 1_666 57.43(16)
O14 B9 K1 . 2_666 55.40(16)
O17 B9 K1 . 2_666 90.79(19)
O15 B9 K1 . 2_666 123.9(2)
K1 B9 K1 1_666 2_666 118.00(11)
O16 B10 O18 . . 118.4(3)
O16 B10 O15 . . 121.5(3)
O18 B10 O15 . . 120.0(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
K1 O1 . 2.615(2)
K1 O17 1_444 2.835(2)
K1 O15 1_444 2.841(2)
K1 O19 . 2.861(3)
K1 O14 2_666 2.862(2)
K1 O13 2_666 2.988(2)
K1 O8 2_656 2.990(2)
K1 O4 2_556 3.185(2)
K1 B9 1_444 3.335(4)
K1 B9 2_666 3.402(4)
K1 B8 2_666 3.521(4)
K1 B5 2_656 3.589(4)
K1 H1 . 2.97(3)
K1 H19A . 2.95(4)
K2 O9 1_554 2.808(2)
K2 O3 . 2.913(2)
K2 O14 2_666 2.918(2)
K2 O4 2_656 3.033(2)
K2 O8 2_656 3.052(2)
K2 O12 2_666 3.069(2)
K2 O7 1_554 3.205(2)
K2 O13 2_766 3.260(2)
K2 B4 1_554 3.513(4)
K2 B8 2_666 3.568(4)
K2 K1 1_655 4.5268(12)
O1 B1 . 1.358(4)
O1 H1 . 0.881(18)
O2 B1 . 1.380(4)
O2 B2 . 1.389(4)
O3 B6 . 1.378(4)
O3 B2 . 1.378(4)
O4 B1 . 1.355(4)
O4 B3 . 1.473(4)
O4 K2 2_656 3.033(2)
O4 K1 2_556 3.185(2)
O5 B2 . 1.346(4)
O5 B3 . 1.474(4)
O6 B4 . 1.349(4)
O6 B3 . 1.483(4)
O7 B5 . 1.386(4)
O7 B4 . 1.396(4)
O7 K2 1_556 3.205(2)
O8 B5 . 1.341(4)
O8 B3 . 1.469(4)
O8 K1 2_656 2.990(2)
O8 K2 2_656 3.052(2)
O9 B4 . 1.358(4)
O9 K2 1_556 2.808(2)
O9 H9 . 0.865(18)
O10 B6 . 1.383(4)
O10 B7 . 1.390(4)
O11 B7 . 1.366(4)
O11 H11 . 0.918(18)
O12 B6 . 1.342(4)
O12 B8 . 1.472(4)
O12 K2 2_666 3.069(2)
O13 B7 . 1.350(4)
O13 B8 . 1.468(4)
O13 K1 2_666 2.988(2)
O13 K2 2_766 3.260(2)
O14 B9 . 1.340(4)
O14 B8 . 1.469(4)
O14 K1 2_666 2.862(2)
O14 K2 2_666 2.918(2)
O15 B9 . 1.383(4)
O15 B10 . 1.385(4)
O15 K1 1_666 2.840(2)
O16 B10 . 1.347(4)
O16 B8 . 1.473(4)
O17 B9 . 1.379(4)
O17 B5 1_565 1.392(4)
O17 K1 1_666 2.835(2)
O18 B10 . 1.370(4)
O18 H18 . 0.892(18)
O19 H19A . 0.90(2)
O19 H19B . 0.91(2)
B4 K2 1_556 3.513(4)
B5 O17 1_545 1.392(4)
B5 K1 2_656 3.589(4)
B8 K1 2_666 3.521(4)
B8 K2 2_666 3.567(4)
B9 K1 1_666 3.335(4)
B9 K1 2_666 3.402(4)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 O11 1_445 0.881(18) 1.76(2) 2.599(3) 159(3)
O9 H9 O18 1_455 0.865(18) 1.98(2) 2.797(3) 157(3)
O11 H11 O19 1_665 0.918(18) 1.651(19) 2.553(3) 167(3)
O18 H18 O5 2_767 0.892(18) 2.10(2) 2.940(3) 157(3)
O18 H18 O12 2_767 0.892(18) 2.66(3) 3.193(3) 119(3)
O19 H19A O6 2_556 0.90(2) 1.79(3) 2.678(3) 169(3)
O19 H19B O16 2_656 0.91(2) 1.79(3) 2.696(3) 173(3)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 K1 K2 O9 . 1_554 -171.23(7)
O17 K1 K2 O9 1_444 1_554 6.68(7)
O15 K1 K2 O9 1_444 1_554 56.06(7)
O19 K1 K2 O9 . 1_554 126.23(9)
O14 K1 K2 O9 2_666 1_554 -27.88(9)
O13 K1 K2 O9 2_666 1_554 -81.77(7)
O8 K1 K2 O9 2_656 1_554 80.80(8)
O4 K1 K2 O9 2_556 1_554 -105.08(9)
B9 K1 K2 O9 1_444 1_554 31.46(8)
B9 K1 K2 O9 2_666 1_554 -1.60(10)
B8 K1 K2 O9 2_666 1_554 -58.36(9)
B5 K1 K2 O9 2_656 1_554 54.42(9)
O1 K1 K2 O3 . . -28.62(7)
O17 K1 K2 O3 1_444 . 149.28(6)
O15 K1 K2 O3 1_444 . -161.33(6)
O19 K1 K2 O3 . . -91.17(9)
O14 K1 K2 O3 2_666 . 114.72(9)
O13 K1 K2 O3 2_666 . 60.83(6)
O8 K1 K2 O3 2_656 . -136.60(8)
O4 K1 K2 O3 2_556 . 37.52(9)
B9 K1 K2 O3 1_444 . 174.06(8)
B9 K1 K2 O3 2_666 . 141.00(10)
B8 K1 K2 O3 2_666 . 84.24(9)
B5 K1 K2 O3 2_656 . -162.98(9)
O1 K1 K2 O14 . 2_666 -143.35(9)
O17 K1 K2 O14 1_444 2_666 34.55(9)
O15 K1 K2 O14 1_444 2_666 83.94(9)
O19 K1 K2 O14 . 2_666 154.10(11)
O13 K1 K2 O14 2_666 2_666 -53.89(9)
O8 K1 K2 O14 2_656 2_666 108.68(10)
O4 K1 K2 O14 2_556 2_666 -77.20(10)
B9 K1 K2 O14 1_444 2_666 59.34(10)
B9 K1 K2 O14 2_666 2_666 26.28(11)
B8 K1 K2 O14 2_666 2_666 -30.49(10)
B5 K1 K2 O14 2_656 2_666 82.30(11)
O1 K1 K2 O4 . 2_656 63.57(7)
O17 K1 K2 O4 1_444 2_656 -118.53(6)
O15 K1 K2 O4 1_444 2_656 -69.14(6)
O19 K1 K2 O4 . 2_656 1.02(9)
O14 K1 K2 O4 2_666 2_656 -153.08(9)
O13 K1 K2 O4 2_666 2_656 153.02(6)
O8 K1 K2 O4 2_656 2_656 -44.41(8)
O4 K1 K2 O4 2_556 2_656 129.71(10)
B9 K1 K2 O4 1_444 2_656 -93.75(8)
B9 K1 K2 O4 2_666 2_656 -126.81(10)
B8 K1 K2 O4 2_666 2_656 176.43(9)
B5 K1 K2 O4 2_656 2_656 -70.79(9)
O1 K1 K2 O8 . 2_656 107.97(9)
O17 K1 K2 O8 1_444 2_656 -74.12(8)
O15 K1 K2 O8 1_444 2_656 -24.74(8)
O19 K1 K2 O8 . 2_656 45.42(10)
O14 K1 K2 O8 2_666 2_656 -108.68(10)
O13 K1 K2 O8 2_666 2_656 -162.57(8)
O4 K1 K2 O8 2_556 2_656 174.12(10)
B9 K1 K2 O8 1_444 2_656 -49.34(9)
B9 K1 K2 O8 2_666 2_656 -82.40(11)
B8 K1 K2 O8 2_666 2_656 -139.17(10)
B5 K1 K2 O8 2_656 2_656 -26.38(10)
O1 K1 K2 O12 . 2_666 -101.97(7)
O17 K1 K2 O12 1_444 2_666 75.94(6)
O15 K1 K2 O12 1_444 2_666 125.32(6)
O19 K1 K2 O12 . 2_666 -164.51(9)
O14 K1 K2 O12 2_666 2_666 41.38(8)
O13 K1 K2 O12 2_666 2_666 -12.51(6)
O8 K1 K2 O12 2_656 2_666 150.06(8)
O4 K1 K2 O12 2_556 2_666 -35.82(8)
B9 K1 K2 O12 1_444 2_666 100.72(8)
B9 K1 K2 O12 2_666 2_666 67.66(9)
B8 K1 K2 O12 2_666 2_666 10.89(9)
B5 K1 K2 O12 2_656 2_666 123.68(9)
O1 K1 K2 O7 . 1_554 144.12(7)
O17 K1 K2 O7 1_444 1_554 -37.98(6)
O15 K1 K2 O7 1_444 1_554 11.41(6)
O19 K1 K2 O7 . 1_554 81.57(9)
O14 K1 K2 O7 2_666 1_554 -72.53(8)
O13 K1 K2 O7 2_666 1_554 -126.43(6)
O8 K1 K2 O7 2_656 1_554 36.14(8)
O4 K1 K2 O7 2_556 1_554 -149.74(8)
B9 K1 K2 O7 1_444 1_554 -13.20(8)
B9 K1 K2 O7 2_666 1_554 -46.26(9)
B8 K1 K2 O7 2_666 1_554 -103.02(9)
B5 K1 K2 O7 2_656 1_554 9.76(9)
O1 K1 K2 O13 . 2_766 72.35(10)
O17 K1 K2 O13 1_444 2_766 -109.75(9)
O15 K1 K2 O13 1_444 2_766 -60.36(9)
O19 K1 K2 O13 . 2_766 9.80(12)
O14 K1 K2 O13 2_666 2_766 -144.30(11)
O13 K1 K2 O13 2_666 2_766 161.81(12)
O8 K1 K2 O13 2_656 2_766 -35.62(10)
O4 K1 K2 O13 2_556 2_766 138.49(10)
B9 K1 K2 O13 1_444 2_766 -84.97(11)
B9 K1 K2 O13 2_666 2_766 -118.03(12)
B8 K1 K2 O13 2_666 2_766 -174.79(12)
B5 K1 K2 O13 2_656 2_766 -62.00(11)
O1 K1 K2 B4 . 1_554 167.40(8)
O17 K1 K2 B4 1_444 1_554 -14.70(8)
O15 K1 K2 B4 1_444 1_554 34.69(8)
O19 K1 K2 B4 . 1_554 104.85(10)
O14 K1 K2 B4 2_666 1_554 -49.25(10)
O13 K1 K2 B4 2_666 1_554 -103.14(8)
O8 K1 K2 B4 2_656 1_554 59.43(9)
O4 K1 K2 B4 2_556 1_554 -126.46(9)
B9 K1 K2 B4 1_444 1_554 10.08(9)
B9 K1 K2 B4 2_666 1_554 -22.97(11)
B8 K1 K2 B4 2_666 1_554 -79.74(10)
B5 K1 K2 B4 2_656 1_554 33.05(10)
O1 K1 K2 B8 . 2_666 -112.86(10)
O17 K1 K2 B8 1_444 2_666 65.04(9)
O15 K1 K2 B8 1_444 2_666 114.43(9)
O19 K1 K2 B8 . 2_666 -175.41(11)
O14 K1 K2 B8 2_666 2_666 30.49(10)
O13 K1 K2 B8 2_666 2_666 -23.40(9)
O8 K1 K2 B8 2_656 2_666 139.17(10)
O4 K1 K2 B8 2_556 2_666 -46.71(11)
B9 K1 K2 B8 1_444 2_666 89.82(11)
B9 K1 K2 B8 2_666 2_666 56.77(11)
B5 K1 K2 B8 2_656 2_666 112.79(11)
O1 K1 K2 K1 . 1_655 83.51(6)
O17 K1 K2 K1 1_444 1_655 -98.58(5)
O15 K1 K2 K1 1_444 1_655 -49.20(5)
O19 K1 K2 K1 . 1_655 20.96(9)
O14 K1 K2 K1 2_666 1_655 -133.14(8)
O13 K1 K2 K1 2_666 1_655 172.97(5)
O8 K1 K2 K1 2_656 1_655 -24.46(7)
O4 K1 K2 K1 2_556 1_655 149.66(7)
B9 K1 K2 K1 1_444 1_655 -73.80(7)
B9 K1 K2 K1 2_666 1_655 -106.86(9)
B8 K1 K2 K1 2_666 1_655 -163.63(8)
B5 K1 K2 K1 2_656 1_655 -50.84(8)
O17 K1 O1 B1 1_444 . -125.6(7)
O15 K1 O1 B1 1_444 . 125.2(3)
O19 K1 O1 B1 . . 176.7(3)
O14 K1 O1 B1 2_666 . 10.5(3)
O13 K1 O1 B1 2_666 . -32.4(3)
O8 K1 O1 B1 2_656 . 67.0(3)
O4 K1 O1 B1 2_556 . -115.6(3)
B9 K1 O1 B1 1_444 . 129.0(3)
B9 K1 O1 B1 2_666 . 21.2(3)
B8 K1 O1 B1 2_666 . -12.7(3)
B5 K1 O1 B1 2_656 . 67.1(3)
O9 K2 O3 B6 1_554 . -58.7(2)
O14 K2 O3 B6 2_666 . -128.5(2)
O4 K2 O3 B6 2_656 . 131.6(2)
O8 K2 O3 B6 2_656 . 172.0(2)
O12 K2 O3 B6 2_666 . -91.9(2)
O7 K2 O3 B6 1_554 . 54.7(4)
O13 K2 O3 B6 2_766 . 50.5(2)
B4 K2 O3 B6 1_554 . -47.0(4)
B8 K2 O3 B6 2_666 . -113.1(2)
K1 K2 O3 B6 1_655 . 89.4(2)
K1 K2 O3 B6 . . -160.0(2)
O9 K2 O3 B2 1_554 . 130.2(2)
O14 K2 O3 B2 2_666 . 60.3(2)
O4 K2 O3 B2 2_656 . -39.5(2)
O8 K2 O3 B2 2_656 . 0.9(2)
O12 K2 O3 B2 2_666 . 97.0(2)
O7 K2 O3 B2 1_554 . -116.4(3)
O13 K2 O3 B2 2_766 . -120.6(2)
B4 K2 O3 B2 1_554 . 141.9(3)
B8 K2 O3 B2 2_666 . 75.7(2)
K1 K2 O3 B2 1_655 . -81.7(2)
K1 K2 O3 B2 . . 28.9(2)
B3 O4 B1 O1 . . 168.5(3)
K2 O4 B1 O1 2_656 . 51.4(4)
K1 O4 B1 O1 2_556 . -50.1(4)
B3 O4 B1 O2 . . -10.9(5)
K2 O4 B1 O2 2_656 . -128.0(3)
K1 O4 B1 O2 2_556 . 130.5(3)
K1 O1 B1 O4 . . 157.5(2)
K1 O1 B1 O2 . . -23.0(4)
B2 O2 B1 O4 . . 4.9(5)
B2 O2 B1 O1 . . -174.6(3)
B3 O5 B2 O3 . . 173.0(3)
B3 O5 B2 O2 . . -6.7(5)
B6 O3 B2 O5 . . -12.3(6)
K2 O3 B2 O5 . . 156.9(3)
B6 O3 B2 O2 . . 167.4(3)
K2 O3 B2 O2 . . -23.3(3)
B1 O2 B2 O5 . . 3.9(4)
B1 O2 B2 O3 . . -175.8(3)
B5 O8 B3 O4 . . -123.3(3)
K1 O8 B3 O4 2_656 . 107.5(2)
K2 O8 B3 O4 2_656 . -4.9(3)
B5 O8 B3 O5 . . 114.5(3)
K1 O8 B3 O5 2_656 . -14.7(3)
K2 O8 B3 O5 2_656 . -127.1(2)
B5 O8 B3 O6 . . -4.4(4)
K1 O8 B3 O6 2_656 . -133.6(2)
K2 O8 B3 O6 2_656 . 114.0(2)
B1 O4 B3 O8 . . -113.3(3)
K2 O4 B3 O8 2_656 . 5.0(3)
K1 O4 B3 O8 2_556 . 104.2(2)
B1 O4 B3 O5 . . 7.6(4)
K2 O4 B3 O5 2_656 . 125.8(2)
K1 O4 B3 O5 2_556 . -134.9(2)
B1 O4 B3 O6 . . 126.9(3)
K2 O4 B3 O6 2_656 . -114.8(2)
K1 O4 B3 O6 2_556 . -15.6(3)
B2 O5 B3 O8 . . 120.7(3)
B2 O5 B3 O4 . . 1.0(4)
B2 O5 B3 O6 . . -118.9(3)
B4 O6 B3 O8 . . 11.5(4)
B4 O6 B3 O4 . . 129.8(3)
B4 O6 B3 O5 . . -108.5(3)
B3 O6 B4 O9 . . 169.7(3)
B3 O6 B4 O7 . . -11.6(5)
B3 O6 B4 K2 . 1_556 -132.9(10)
K2 O9 B4 O6 1_556 . 166.1(3)
K2 O9 B4 O7 1_556 . -12.7(3)
B5 O7 B4 O6 . . 3.3(5)
K2 O7 B4 O6 1_556 . -168.5(3)
B5 O7 B4 O9 . . -177.9(3)
K2 O7 B4 O9 1_556 . 10.4(3)
B5 O7 B4 K2 . 1_556 171.7(3)
B3 O8 B5 O7 . . -2.9(5)
K1 O8 B5 O7 2_656 . 129.4(3)
K2 O8 B5 O7 2_656 . -119.9(3)
B3 O8 B5 O17 . 1_545 178.6(3)
K1 O8 B5 O17 2_656 1_545 -49.1(4)
K2 O8 B5 O17 2_656 1_545 61.6(3)
B3 O8 B5 K1 . 2_656 -132.3(3)
K2 O8 B5 K1 2_656 2_656 110.65(13)
B4 O7 B5 O8 . . 3.9(5)
K2 O7 B5 O8 1_556 . 166.9(2)
B4 O7 B5 O17 . 1_545 -177.5(3)
K2 O7 B5 O17 1_556 1_545 -14.5(6)
B4 O7 B5 K1 . 2_656 73.8(4)
K2 O7 B5 K1 1_556 2_656 -123.2(3)
B8 O12 B6 O3 . . 165.6(3)
K2 O12 B6 O3 2_666 . -83.5(3)
B8 O12 B6 O10 . . -17.2(5)
K2 O12 B6 O10 2_666 . 93.8(3)
B2 O3 B6 O12 . . -15.1(6)
K2 O3 B6 O12 . . 175.8(2)
B2 O3 B6 O10 . . 167.5(3)
K2 O3 B6 O10 . . -1.6(4)
B7 O10 B6 O12 . . 6.3(5)
B7 O10 B6 O3 . . -176.2(3)
B8 O13 B7 O11 . . 169.1(3)
K1 O13 B7 O11 2_666 . 47.5(4)
K2 O13 B7 O11 2_766 . -50.7(3)
B8 O13 B7 O10 . . -11.6(5)
K1 O13 B7 O10 2_666 . -133.2(3)
K2 O13 B7 O10 2_766 . 128.6(3)
B6 O10 B7 O13 . . 8.2(5)
B6 O10 B7 O11 . . -172.5(3)
B7 O13 B8 O14 . . -118.7(3)
K1 O13 B8 O14 2_666 . 11.6(3)
K2 O13 B8 O14 2_766 . 110.9(2)
B7 O13 B8 O12 . . 1.2(4)
K1 O13 B8 O12 2_666 . 131.5(2)
K2 O13 B8 O12 2_766 . -129.2(2)
B7 O13 B8 O16 . . 120.7(3)
K1 O13 B8 O16 2_666 . -109.0(2)
K2 O13 B8 O16 2_766 . -9.7(3)
B7 O13 B8 K1 . 2_666 -130.3(3)
K2 O13 B8 K1 2_766 2_666 99.29(16)
B7 O13 B8 K2 . 2_666 -62.6(3)
K1 O13 B8 K2 2_666 2_666 67.70(15)
K2 O13 B8 K2 2_766 2_666 166.99(8)
B9 O14 B8 O13 . . -127.0(3)
K1 O14 B8 O13 2_666 . -12.4(3)
K2 O14 B8 O13 2_666 . 104.9(2)
B9 O14 B8 O12 . . 110.9(3)
K1 O14 B8 O12 2_666 . -134.4(2)
K2 O14 B8 O12 2_666 . -17.1(3)
B9 O14 B8 O16 . . -7.6(4)
K1 O14 B8 O16 2_666 . 107.0(2)
K2 O14 B8 O16 2_666 . -135.7(2)
B9 O14 B8 K1 . 2_666 -114.6(3)
K2 O14 B8 K1 2_666 2_666 117.26(12)
B9 O14 B8 K2 . 2_666 128.1(3)
K1 O14 B8 K2 2_666 2_666 -117.26(12)
B6 O12 B8 O13 . . 12.9(4)
K2 O12 B8 O13 2_666 . -103.4(2)
B6 O12 B8 O14 . . 132.3(3)
K2 O12 B8 O14 2_666 . 15.9(2)
B6 O12 B8 O16 . . -107.2(3)
K2 O12 B8 O16 2_666 . 136.4(2)
B6 O12 B8 K1 . 2_666 77.9(4)
K2 O12 B8 K1 2_666 2_666 -38.4(3)
B6 O12 B8 K2 . 2_666 116.4(3)
B10 O16 B8 O13 . . 127.4(3)
B10 O16 B8 O14 . . 8.7(4)
B10 O16 B8 O12 . . -110.5(3)
B10 O16 B8 K1 . 2_666 65.6(3)
B10 O16 B8 K2 . 2_666 -48.0(4)
B8 O14 B9 O17 . . -179.7(3)
K1 O14 B9 O17 2_666 . 64.6(3)
K2 O14 B9 O17 2_666 . -55.1(4)
B8 O14 B9 O15 . . 4.2(5)
K1 O14 B9 O15 2_666 . -111.5(3)
K2 O14 B9 O15 2_666 . 128.9(3)
B8 O14 B9 K1 . 1_666 90.4(19)
K1 O14 B9 K1 2_666 1_666 -25(2)
K2 O14 B9 K1 2_666 1_666 -145.0(19)
B8 O14 B9 K1 . 2_666 115.7(3)
K2 O14 B9 K1 2_666 2_666 -119.68(15)
B5 O17 B9 O14 1_565 . -1.0(5)
K1 O17 B9 O14 1_666 . -171.4(3)
B5 O17 B9 O15 1_565 . 175.3(3)
K1 O17 B9 O15 1_666 . 4.9(3)
B5 O17 B9 K1 1_565 1_666 170.3(3)
B5 O17 B9 K1 1_565 2_666 47.0(3)
K1 O17 B9 K1 1_666 2_666 -123.35(8)
B10 O15 B9 O14 . . -0.8(5)
K1 O15 B9 O14 1_666 . 171.4(3)
B10 O15 B9 O17 . . -177.1(3)
K1 O15 B9 O17 1_666 . -4.9(3)
B10 O15 B9 K1 . 1_666 -172.2(3)
B10 O15 B9 K1 . 2_666 -68.3(3)
K1 O15 B9 K1 1_666 2_666 103.98(19)
B8 O16 B10 O18 . . 175.3(3)
B8 O16 B10 O15 . . -6.3(5)
B9 O15 B10 O16 . . 1.8(5)
K1 O15 B10 O16 1_666 . -165.4(2)
B9 O15 B10 O18 . . -179.8(3)
K1 O15 B10 O18 1_666 . 13.0(5)
