#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/04/2210401.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_2210401
loop_
_publ_author_name
'Lee, Uk'
_publ_section_title
;
 Dipotassium tetrasodium decavanadate octadecahydrate
;
_journal_coeditor_code           WM2025
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i176
_journal_page_last               i178
_journal_paper_doi               10.1107/S1600536806029382
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Na4 K2 [V10 O28] , 18H2 O'
_chemical_formula_moiety         '2K + , 4Na + , O28 V10 6- , 18H2 O'
_chemical_formula_structural     'Na4 K2 [V10 O28] , 18H2 O'
_chemical_formula_sum            'H36 K2 Na4 O46 V10'
_chemical_formula_weight         1451.85
_chemical_name_systematic
;
Dipotassium tetrasodium decavanadate octadecahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.114(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.738(2)
_cell_length_b                   12.6360(10)
_cell_length_c                   20.042(5)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      9.5
_cell_volume                     4033.6(12)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe STADI-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4595
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        3.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  0.234
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1996)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.53
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.545
_refine_ls_extinction_coef       0.00091(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0413P)²+29.2336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                3143
_reflns_number_total             4595
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2025.cif
_cod_data_source_block           I
_cod_original_cell_volume        4033.6(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210401
_cod_database_fobs_code          2210401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
V V1 0.52690(4) 0.49792(6) 0.43100(4) 0.01568(16) Uani d . 1
V V2 0.52442(5) 0.25460(6) 0.43701(4) 0.0210(2) Uani d . 1
V V3 0.47614(5) 0.25820(6) 0.56753(4) 0.01915(19) Uani d . 1
V V4 0.36507(5) 0.37808(6) 0.42046(4) 0.01821(19) Uani d . 1
V V5 0.63575(5) 0.37977(6) 0.58140(4) 0.01875(19) Uani d . 1
O OH1 0.50019(19) 0.3941(2) 0.50115(17) 0.0167(5) Uani d . 1
O OC2 0.40401(16) 0.4975(2) 0.38011(15) 0.0176(5) Uani d . 1
O OC3 0.63349(16) 0.4990(2) 0.51421(15) 0.0168(5) Uani d . 1
O OB4 0.5399(2) 0.3887(2) 0.38830(17) 0.0214(7) Uani d . 1
O OB5 0.5012(2) 0.1772(2) 0.50346(18) 0.0213(6) Uani d . 1
O OB6 0.40890(19) 0.2831(2) 0.37966(16) 0.0219(7) Uani d . 1
O OB7 0.36882(18) 0.2869(2) 0.49485(16) 0.0203(6) Uani d . 1
O OB8 0.63195(18) 0.2859(2) 0.50994(17) 0.0217(7) Uani d . 1
O OB9 0.59210(18) 0.2880(2) 0.62502(16) 0.0205(6) Uani d . 1
O OB10 0.53889(18) 0.6047(2) 0.38505(16) 0.0183(6) Uani d . 1
O OT11 0.5431(2) 0.1650(3) 0.3894(2) 0.0304(8) Uani d . 1
O OT12 0.4576(2) 0.1712(3) 0.61737(18) 0.0261(7) Uani d . 1
O OT13 0.2662(2) 0.3767(3) 0.36515(18) 0.0275(8) Uani d . 1
O OT14 0.73496(19) 0.3799(3) 0.63701(19) 0.0271(8) Uani d . 1
K K 0.82755(7) 0.50071(11) 0.57208(7) 0.0404(3) Uani d . 1
Na Na1 0.75089(12) 0.50114(17) 0.36301(11) 0.0336(4) Uani d . 1
Na Na2 0.5000 0.5828(2) 0.2500 0.0334(7) Uani d S 1
Na Na3 0.5000 0.8605(2) 0.2500 0.0322(6) Uani d S 1
O OW1 0.9083(3) 0.5009(4) 0.7401(3) 0.0613(13) Uani d . 1
H HW1A 0.8692 0.5186 0.7604 0.092 Uiso calc R 1
H HW1B 0.9372 0.4353 0.7615 0.092 Uiso calc R 1
O OW2 0.7333(3) 0.6411(4) 0.4346(3) 0.0479(12) Uani d . 1
H HW2A 0.704(5) 0.654(6) 0.452(4) 0.057 Uiso d . 1
H HW2B 0.770(4) 0.684(6) 0.458(4) 0.057 Uiso d . 1
O OW3 0.8900(2) 0.5030(3) 0.4615(2) 0.0370(8) Uani d . 1
H HW3A 0.9210 0.5667 0.4626 0.055 Uiso calc R 1
H HW3B 0.9223 0.4405 0.4626 0.055 Uiso calc R 1
O OW4 0.7399(3) 0.3681(3) 0.4438(2) 0.0446(10) Uani d . 1
H HW4A 0.7698 0.3034 0.4447 0.067 Uiso calc R 1
H HW4B 0.6825 0.3528 0.4343 0.067 Uiso calc R 1
O OW5 0.8017(3) 0.3840(3) 0.2977(2) 0.0508(12) Uani d . 1
H HW5A 0.7564 0.3659 0.2505 0.076 Uiso d R 1
H HW5B 0.8234 0.3209 0.3267 0.076 Uiso d R 1
O OW6 0.7732(3) 0.6435(3) 0.2930(2) 0.0464(10) Uani d . 1
H HW6A 0.8165 0.6244 0.2799 0.070 Uiso d R 1
H HW6B 0.7884 0.7068 0.3230 0.070 Uiso d R 1
O OW7 0.6128(2) 0.4687(3) 0.2662(2) 0.0379(9) Uani d . 1
H HW7A 0.6171 0.4676 0.2196 0.057 Uiso calc R 1
H HW7B 0.5968 0.3979 0.2738 0.057 Uiso calc R 1
O OW8 0.3997(2) 0.7224(3) 0.2272(2) 0.0358(8) Uani d . 1
H HW8A 0.3556 0.7225 0.1767 0.043 Uiso calc R 1
H HW8B 0.3756 0.7225 0.2623 0.043 Uiso calc R 1
O OW9 0.5924(4) 0.2424(4) 0.2711(3) 0.0745(16) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
V V 0.3005 0.5294 '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'
Na Na 0.0362 0.0249 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
V2 V1 V5 . . 60.16(3)
V3 V1 V5 5_666 . 118.07(3)
V1 V2 V3 . . 91.87(3)
V1 V2 V4 . . 61.55(2)
V1 V2 V5 . . 61.06(2)
V3 V2 V5 . . 60.38(3)
V4 V2 V5 . . 91.09(3)
V1 V3 V4 5_666 . 61.16(2)
V2 V3 V4 . . 60.19(3)
V1 V3 V5 5_666 . 61.74(2)
V2 V3 V5 . . 60.30(3)
V4 V3 V5 . . 90.91(3)
V5 V4 V2 5_666 . 120.08(3)
V5 V4 V1 5_666 . 61.47(3)
V2 V4 V1 . . 58.64(3)
V3 V4 V1 . . 89.56(3)
V4 V5 V2 5_666 . 119.85(3)
V4 V5 V3 5_666 . 119.43(3)
V2 V5 V3 . . 59.31(3)
OB4 V1 OB10 . . 107.21(14)
OB4 V1 OC3 . . 98.40(14)
OB10 V1 OC3 . . 99.04(14)
OB4 V1 OC2 . . 95.90(14)
OB10 V1 OC2 . . 95.53(14)
OC3 V1 OC2 . . 155.55(12)
OB4 V1 OH1 . . 87.21(14)
OB10 V1 OH1 . . 165.28(13)
OC3 V1 OH1 . . 81.28(12)
OC2 V1 OH1 . . 79.70(12)
OB4 V1 OH1 . 5_666 165.17(14)
OB10 V1 OH1 . 5_666 87.40(13)
OC3 V1 OH1 . 5_666 81.42(12)
OC2 V1 OH1 . 5_666 79.73(12)
OH1 V1 OH1 . 5_666 78.08(12)
OT11 V2 OB5 . . 103.03(16)
OT11 V2 OB8 . . 101.99(17)
OB5 V2 OB8 . . 91.32(14)
OT11 V2 OB6 . . 102.97(17)
OB5 V2 OB6 . . 90.76(14)
OB8 V2 OB6 . . 153.78(14)
OT11 V2 OB4 . . 101.28(15)
OB5 V2 OB4 . . 155.68(13)
OB8 V2 OB4 . . 83.81(14)
OB6 V2 OB4 . . 83.61(13)
OT11 V2 OH1 . . 175.67(15)
OB5 V2 OH1 . . 81.29(12)
OB8 V2 OH1 . . 77.37(12)
OB6 V2 OH1 . . 77.13(12)
OB4 V2 OH1 . . 74.40(11)
OT12 V3 OB5 . . 103.28(16)
OT12 V3 OB7 . . 101.63(16)
OB5 V3 OB7 . . 92.33(14)
OT12 V3 OB9 . . 102.74(16)
OB5 V3 OB9 . . 90.24(14)
OB7 V3 OB9 . . 154.19(14)
OT12 V3 OB10 . 5_666 100.73(14)
OB5 V3 OB10 . 5_666 155.95(13)
OB7 V3 OB10 . 5_666 84.27(13)
OB9 V3 OB10 . 5_666 83.01(13)
OT12 V3 OH1 . . 175.33(15)
OB5 V3 OH1 . . 81.39(12)
OB7 V3 OH1 . . 77.80(12)
OB9 V3 OH1 . . 77.21(12)
OB10 V3 OH1 5_666 . 74.62(11)
OT13 V4 OB6 . . 103.66(16)
OT13 V4 OB7 . . 100.87(16)
OB6 V4 OB7 . . 94.62(14)
OT13 V4 OC2 . . 101.42(15)
OB6 V4 OC2 . . 91.42(13)
OB7 V4 OC2 . . 154.79(13)
OT13 V4 OC3 . 5_666 98.82(15)
OB6 V4 OC3 . 5_666 156.31(13)
OB7 V4 OC3 . 5_666 88.31(13)
OC2 V4 OC3 . 5_666 76.78(12)
OT13 V4 OH1 . . 174.74(15)
OB6 V4 OH1 . . 81.37(12)
OB7 V4 OH1 . . 80.04(12)
OC2 V4 OH1 . . 76.70(11)
OC3 V4 OH1 5_666 . 75.99(11)
OT14 V5 OB9 . . 103.53(16)
OT14 V5 OB8 . . 101.15(16)
OB9 V5 OB8 . . 94.94(14)
OT14 V5 OC2 . 5_666 101.26(15)
OB9 V5 OC2 . 5_666 90.67(13)
OB8 V5 OC2 . 5_666 154.91(13)
OT14 V5 OC3 . . 98.96(15)
OB9 V5 OC3 . . 156.00(13)
OB8 V5 OC3 . . 88.77(13)
OC2 V5 OC3 5_666 . 76.71(12)
OT14 V5 OH1 . . 174.81(15)
OB9 V5 OH1 . . 81.19(12)
OB8 V5 OH1 . . 80.39(12)
OC2 V5 OH1 5_666 . 76.33(11)
OC3 V5 OH1 . . 76.06(11)
OW3 K OW4 . . 63.80(11)
OW3 K OT13 . 5_666 143.86(11)
OW4 K OT13 . 5_666 120.32(11)
OW3 K OT14 . . 145.75(11)
OW4 K OT14 . . 84.64(11)
OT13 K OT14 5_666 . 63.28(9)
OW3 K OT11 . 7_656 71.95(10)
OW4 K OT11 . 7_656 82.73(11)
OT13 K OT11 5_666 7_656 141.87(10)
OT14 K OT11 . 7_656 92.16(10)
OW3 K OT12 . 3 73.72(10)
OW4 K OT12 . 3 136.87(11)
OT13 K OT12 5_666 3 89.82(10)
OT14 K OT12 . 3 138.41(10)
OT11 K OT12 7_656 3 91.37(10)
OW3 K OW1 . . 134.63(11)
OW4 K OW1 . . 143.02(12)
OT13 K OW1 5_666 . 66.55(11)
OT14 K OW1 . . 65.76(11)
OT11 K OW1 7_656 . 77.05(11)
OT12 K OW1 3 . 74.77(10)
OW3 K OW2 . . 63.18(10)
OW4 K OW2 . . 70.71(13)
OT13 K OW2 5_666 . 83.83(13)
OT14 K OW2 . . 120.51(10)
OT11 K OW2 7_656 . 134.21(14)
OT12 K OW2 3 . 84.09(10)
OW1 K OW2 . . 143.19(15)
OW3 K OC3 . . 116.76(9)
OW4 K OC3 . . 65.79(10)
OT13 K OC3 5_666 . 54.55(9)
OT14 K OC3 . . 54.42(8)
OT11 K OC3 7_656 . 134.35(10)
OT12 K OC3 3 . 134.23(10)
OW1 K OC3 . . 108.61(10)
OW2 K OC3 . . 66.09(9)
OW3 Na1 OW2 . . 81.75(18)
OW3 Na1 OW7 . . 170.67(17)
OW2 Na1 OW7 . . 104.85(19)
OW3 Na1 OW4 . . 79.10(15)
OW2 Na1 OW4 . . 92.44(18)
OW7 Na1 OW4 . . 93.88(16)
OW3 Na1 OW5 . . 87.53(15)
OW2 Na1 OW5 . . 165.08(18)
OW7 Na1 OW5 . . 87.04(16)
OW4 Na1 OW5 . . 95.60(16)
OW3 Na1 OW6 . . 95.68(15)
OW2 Na1 OW6 . . 84.00(18)
OW7 Na1 OW6 . . 91.60(15)
OW4 Na1 OW6 . . 174.10(18)
OW5 Na1 OW6 . . 86.86(16)
OW7 Na2 OW7 2_655 . 104.9(2)
OW7 Na2 OW8 2_655 2_655 169.44(16)
OW7 Na2 OW8 . 2_655 84.93(13)
OW7 Na2 OW8 2_655 . 84.93(13)
OW7 Na2 OW8 . . 169.44(16)
OW8 Na2 OW8 2_655 . 85.5(2)
OW7 Na2 OB10 2_655 . 91.70(12)
OW7 Na2 OB10 . . 96.04(12)
OW8 Na2 OB10 2_655 . 83.40(12)
OW8 Na2 OB10 . . 87.28(13)
OW7 Na2 OB10 2_655 2_655 96.04(12)
OW7 Na2 OB10 . 2_655 91.70(12)
OW8 Na2 OB10 2_655 2_655 87.28(13)
OW8 Na2 OB10 . 2_655 83.40(12)
OB10 Na2 OB10 . 2_655 167.3(2)
OW1 Na3 OW1 7_666 8_465 83.0(2)
OW1 Na3 OW8 7_666 . 174.36(17)
OW1 Na3 OW8 8_465 . 95.70(14)
OW1 Na3 OW8 7_666 2_655 95.70(14)
OW1 Na3 OW8 8_465 2_655 174.36(17)
OW8 Na3 OW8 . 2_655 86.1(2)
OW1 Na3 OT12 7_666 6_565 94.72(16)
OW1 Na3 OT12 8_465 6_565 99.30(16)
OW8 Na3 OT12 . 6_565 80.05(13)
OW8 Na3 OT12 2_655 6_565 86.27(13)
OW1 Na3 OT12 7_666 5_666 99.30(17)
OW1 Na3 OT12 8_465 5_666 94.72(16)
OW8 Na3 OT12 . 5_666 86.27(13)
OW8 Na3 OT12 2_655 5_666 80.05(13)
OT12 Na3 OT12 6_565 5_666 161.3(2)
HW1A OW1 HW1B . . 110.4
HW2A OW2 HW2B . . 97(7)
HW3A OW3 HW3B . . 110.7
HW4A OW4 HW4B . . 110.7
HW5A OW5 HW5B . . 109.6
HW6A OW6 HW6B . . 110.2
HW7A OW7 HW7B . . 106.8
HW8A OW8 HW8B . . 110.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V1 V2 . 3.0780(10) yes
V1 V3 5_666 3.0830(10) yes
V1 V4 . 3.1690(10) yes
V1 V5 . 3.1500(10) yes
V2 V3 . 3.0900(10) yes
V2 V4 . 3.1160(10) yes
V2 V5 . 3.1220(10) yes
V3 V4 . 3.1230(10) yes
V3 V5 . 3.1240(10) yes
V4 V5 5_666 3.0600(10) yes
V1 OH1 . 2.123(3) yes
V1 OH1 5_666 2.125(3) yes
V1 OC2 . 1.958(3) yes
V1 OC3 . 1.892(3) yes
V1 OB4 . 1.692(3) yes
V1 OB10 . 1.699(3) yes
V2 OH1 . 2.331(3) yes
V2 OB4 . 2.034(3) yes
V2 OB5 . 1.839(3) yes
V2 OB6 . 1.891(3) yes
V2 OB8 . 1.865(3) yes
V2 OT11 . 1.607(3) yes
V3 OH1 . 2.324(3) yes
V3 OB5 . 1.843(3) yes
V3 OB7 . 1.853(3) yes
V3 OB9 . 1.901(3) yes
V3 OB10 5_666 2.049(3) yes
V3 OT12 . 1.614(3) yes
V4 OH1 . 2.233(3) yes
V4 OC2 . 1.975(3) yes
V4 OC3 5_666 2.025(3) yes
V4 OB6 . 1.809(3) yes
V4 OB7 . 1.862(3) yes
V4 OT13 . 1.610(3) yes
V5 OH1 . 2.236(3) yes
V5 OC2 5_666 1.994(3) yes
V5 OC3 . 2.009(3) yes
V5 OB8 . 1.839(3) yes
V5 OB9 . 1.818(3) yes
V5 OT14 . 1.617(3) yes
K OW3 . 2.882(4) y
K OW4 . 2.885(5) y
K OT13 5_666 2.931(4) y
K OT11 7_656 2.947(4) y
K OT12 3 2.990(4) y
K OW1 . 3.028(6) y
K OW2 . 3.079(6) y
K OT14 . 2.933(4) y
K OC3 . 3.111(3) y
Na1 OW3 . 2.387(4) y
Na1 OW2 . 2.383(6) y
Na1 OW7 . 2.399(4) y
Na1 OW4 . 2.399(4) y
Na1 OW5 . 2.400(4) y
Na1 OW6 . 2.419(5) y
Na2 OW7 2_655 2.370(4) ?
Na2 OW7 . 2.370(4) y
Na2 OW8 2_655 2.402(4) ?
Na2 OW8 . 2.402(4) y
Na2 OB10 . 2.497(3) y
Na2 OB10 2_655 2.497(3) ?
Na3 OW1 7_666 2.338(5) y
Na3 OW1 8_465 2.338(5) ?
Na3 OW8 . 2.389(4) y
Na3 OW8 2_655 2.389(4) ?
Na3 OT12 6_565 2.456(3) y
Na3 OT12 5_666 2.456(3) ?
OW1 HW1A . 0.9700 ?
OW1 HW1B . 0.9700 ?
OW2 HW2A . 0.77(7) ?
OW2 HW2B . 0.82(7) ?
OW3 HW3A . 0.9700 ?
OW3 HW3B . 0.9700 ?
OW4 HW4A . 0.9700 ?
OW4 HW4B . 0.9700 ?
OW5 HW5A . 0.9600 ?
OW5 HW5B . 0.9600 ?
OW6 HW6A . 0.9500 ?
OW6 HW6B . 0.9700 ?
OW7 HW7A . 0.9700 ?
OW7 HW7B . 0.9700 ?
OW8 HW8A . 0.9700 ?
OW8 HW8B . 0.9700 ?
OW9 OB6 2_655 3.055(6) ?
OW9 OT14 7_656 3.193(6) ?
OW9 OT11 2_655 3.205(7) ?
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
OW1 HW1A OW5 6_566 0.97 2.07 2.989(7) 156.9
OW1 HW1B OW9 7_656 0.97 2.33 3.082(7) 133.6
OW2 HW2B OB7 3 0.82(7) 2.04(7) 2.842(5) 165(7)
OW2 HW2A OB7 5_666 0.77(7) 2.13(7) 2.892(5) 171(7)
OW3 HW3A OB5 3 0.97 1.90 2.826(5) 158.2
OW3 HW3B OB5 7_656 0.97 1.92 2.864(5) 162.7
OW4 HW4A OB8 7_656 0.97 1.93 2.820(5) 150.7
OW4 HW4B OB8 . 0.97 2.24 2.956(5) 129.9
OW5 HW5B OB9 7_656 0.96 1.95 2.847(5) 154.2
OW5 HW5A OT13 2_655 0.96 2.18 2.941(5) 135.6
OW6 HW6B OB6 3 0.97 2.16 2.871(5) 129.7
OW6 HW6A OT14 6_565 0.95 2.58 2.908(5) 100.8
OW7 HW7A OC2 2_655 0.97 1.90 2.838(5) 161.1
OW7 HW7B OW9 . 0.97 1.97 2.889(7) 158.1
OW8 HW8B OB9 5_666 0.97 2.08 2.903(5) 142.2
