#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/17/2211745.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_2211745
loop_
_publ_author_name
'Lee, Uk'
_publ_section_title
;
 Dipotassium heptahydrogenhexamolybdochromate(III) octahydrate, the
 first heptaprotonated Anderson-type polyoxometalate
;
_journal_coeditor_code           BT2216
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i5
_journal_page_last               i7
_journal_paper_doi               10.1107/S1600536806052883
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'K2 [H7 Cr Mo6 O24], 8H2 O'
_chemical_formula_moiety         'K2, H7 Cr Mo6 O24, 8(H2 O)'
_chemical_formula_sum            'Cr H23 K2 Mo6 O32'
_chemical_formula_weight         1241.02
_chemical_name_systematic
;
Dipotassium heptahydrogenhexamolybdochromate(III) octahydrate
;
_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                99.3090(10)
_cell_angle_beta                 94.4650(10)
_cell_angle_gamma                99.2560(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4733(6)
_cell_length_b                   10.8698(6)
_cell_length_c                   12.6540(7)
_cell_measurement_reflns_used    5418
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.30
_cell_volume                     1395.08(14)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_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      173(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10855
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.403
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.849
_refine_ls_extinction_coef       0.0065(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5360
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0228P)²+4.6144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                5200
_reflns_number_total             5360
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2216.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_1
_cod_original_formula_sum        'H23 Cr K2 Mo6 O32'
_cod_database_code               2211745
_cod_database_fobs_code          2211745
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
Cr Cr1 0.5000 0.0000 1.0000 0.00920(19) Uani d S 1
Cr Cr2 0.5000 0.5000 0.5000 0.00872(19) Uani d S 1
Mo Mo1 0.23269(4) 0.13635(3) 0.99553(3) 0.01225(10) Uani d . 1
Mo Mo2 0.20800(3) -0.17242(3) 0.90584(3) 0.01183(10) Uani d . 1
Mo Mo3 0.47641(4) -0.31122(3) 0.92196(3) 0.01144(10) Uani d . 1
Mo Mo4 0.79231(3) 0.42377(3) 0.46277(3) 0.01091(10) Uani d . 1
Mo Mo5 0.52137(3) 0.19390(3) 0.43521(3) 0.01023(10) Uani d . 1
Mo Mo6 0.23141(3) 0.27475(3) 0.46833(3) 0.01041(10) Uani d . 1
K K1 0.06889(10) 0.02286(10) 0.66879(8) 0.0206(2) Uani d . 1
K K2 0.92829(10) 0.58480(10) 0.77802(8) 0.0225(2) Uani d . 1
O O1C 0.4159(3) 0.1136(3) 1.0986(2) 0.0117(6) Uani d D 1
H H1 0.409(5) 0.102(5) 1.153(4) 0.010(13) Uiso d D 1
O O2C 0.3523(3) 0.0068(3) 0.8952(2) 0.0118(6) Uani d D 1
H H2 0.362(6) 0.027(6) 0.844(5) 0.034(18) Uiso d D 1
O O3C 0.3919(3) -0.1596(3) 1.0194(2) 0.0119(6) Uani d D 1
H H3 0.383(7) -0.164(7) 1.086(5) 0.05(2) Uiso d D 1
O O4B 0.1717(3) -0.0379(3) 1.0105(2) 0.0152(6) Uani d . 1
O O5B 0.3370(3) -0.2593(3) 0.8306(2) 0.0135(6) Uani d D 1
H H5 0.324(11) -0.275(11) 0.774(6) 0.020 Uiso d PD 0.50
O O6B 0.6223(3) -0.2659(3) 1.0259(2) 0.0143(6) Uani d . 1
O O7T 0.1322(3) 0.1465(3) 0.8859(3) 0.0207(7) Uani d . 1
O O8T 0.1740(3) 0.2123(3) 1.1050(3) 0.0208(7) Uani d . 1
O O9T 0.1159(3) -0.1627(3) 0.7908(2) 0.0191(7) Uani d . 1
O O10T 0.1270(3) -0.2973(3) 0.9531(3) 0.0205(7) Uani d . 1
O O11T 0.3865(3) -0.4278(3) 0.9733(2) 0.0187(7) Uani d . 1
O O12T 0.5387(3) -0.3859(3) 0.8116(2) 0.0171(6) Uani d . 1
O O13C 0.4145(3) 0.3517(3) 0.3921(2) 0.0109(6) Uani d D 1
H H13 0.4041 0.3617 0.3165 0.016 Uiso calc RD 1
O O14C 0.3524(3) 0.4486(3) 0.5815(2) 0.0108(6) Uani d D 1
H H14 0.362(6) 0.438(6) 0.637(5) 0.037(19) Uiso d D 1
O O15C 0.3914(3) 0.6196(3) 0.4554(2) 0.0108(6) Uani d D 1
H H15 0.373(6) 0.613(6) 0.383(4) 0.034(16) Uiso d D 1
O O16B 0.6638(3) 0.2881(3) 0.3675(2) 0.0133(6) Uani d D 1
H H16 0.667(10) 0.282(10) 0.302(6) 0.020 Uiso d PD 0.50
O O17B 0.8274(3) 0.5774(3) 0.5674(2) 0.0124(6) Uani d . 1
O O18B 0.3752(3) 0.1933(3) 0.5152(2) 0.0127(6) Uani d . 1
O O19T 0.8820(3) 0.4577(3) 0.3616(2) 0.0184(7) Uani d . 1
O O20T 0.8744(3) 0.3341(3) 0.5323(3) 0.0200(7) Uani d . 1
O O21T 0.6089(3) 0.1094(3) 0.5063(2) 0.0170(6) Uani d . 1
O O22T 0.4578(3) 0.0957(3) 0.3161(2) 0.0164(6) Uani d . 1
O O23T 0.1364(3) 0.2370(3) 0.5654(2) 0.0166(6) Uani d . 1
O O24T 0.1677(3) 0.1714(3) 0.3530(2) 0.0185(7) Uani d . 1
O O25W 0.8718(3) 0.0732(3) 0.5303(3) 0.0214(7) Uani d D 1
H H25A 0.8723 0.1635 0.5379 0.032 Uiso calc RD 1
H H25B 0.7872 0.0314 0.5438 0.032 Uiso calc R 1
O O26W 0.8491(3) 0.0647(3) 0.7784(3) 0.0246(7) Uani d D 1
H H26A 0.8808 0.1035 0.8519 0.037 Uiso d RD 1
H H26B 0.8053 -0.0148 0.7763 0.037 Uiso d RD 1
O O27W 0.3571(4) 0.1166(4) 0.7136(3) 0.0281(8) Uani d D 1
H H27A 0.371(6) 0.115(6) 0.652(5) 0.030(16) Uiso d D 1
H H27B 0.338(7) 0.180(6) 0.731(5) 0.04(2) Uiso d D 1
O O28W 0.6801(3) 0.4221(3) 0.7521(2) 0.0209(7) Uani d D 1
H H28A 0.6207 0.4640 0.7924 0.031 Uiso d RD 1
H H28B 0.6894 0.3454 0.7781 0.031 Uiso d RD 1
O O29W 0.8744(4) 0.5441(4) 0.9819(3) 0.0391(10) Uani d D 1
H H29A 0.7856 0.5513 0.9906 0.059 Uiso d RD 1
H H29B 0.8879 0.4607 0.9902 0.059 Uiso d RD 1
O O30W 0.0205(5) 0.3482(5) 0.7820(5) 0.0644(15) Uani d D 1
H H30A -0.0690 0.2835 0.7878 0.097 Uiso d RD 1
H H30B 0.0844 0.3584 0.8429 0.097 Uiso d RD 1
O O31W 0.3600(3) 0.8232(3) 1.2193(2) 0.0221(7) Uani d . 1
O O32W 0.3037(3) 0.3652(3) 0.7740(3) 0.0252(7) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
_geom_angle_publ_flag
Mo1 O1C Mo3 . 2_657 91.44(11) yes
Mo2 O2C Mo1 . . 92.13(11) yes
Mo3 O3C Mo2 . . 97.78(11) yes
Mo2 O4B Mo1 . . 119.10(15) yes
Mo2 O5B Mo3 . . 117.37(14) yes
Mo3 O6B Mo1 . 2_657 118.93(14) yes
Mo5 O13C Mo6 . . 92.44(10) yes
Mo6 O14C Mo4 . 2_666 91.62(10) yes
Mo5 O15C Mo4 2_666 2_666 97.58(11) yes
Mo4 O16B Mo5 . . 117.88(14) yes
Mo6 O17B Mo4 2_666 . 118.96(14) yes
Mo5 O18B Mo6 . . 119.15(14) yes
O1C Cr1 O1C 2_657 . 180.0000(10) ?
O1C Cr1 O3C 2_657 . 83.63(12) ?
O1C Cr1 O3C . . 96.37(13) ?
O1C Cr1 O3C 2_657 2_657 96.37(12) ?
O1C Cr1 O3C . 2_657 83.63(13) ?
O3C Cr1 O3C . 2_657 180.0000(10) ?
O1C Cr1 O2C 2_657 2_657 83.71(12) ?
O1C Cr1 O2C . 2_657 96.29(12) ?
O3C Cr1 O2C . 2_657 96.13(12) ?
O3C Cr1 O2C 2_657 2_657 83.87(12) ?
O1C Cr1 O2C 2_657 . 96.29(12) ?
O1C Cr1 O2C . . 83.71(12) ?
O3C Cr1 O2C . . 83.87(12) ?
O3C Cr1 O2C 2_657 . 96.13(12) ?
O2C Cr1 O2C 2_657 . 180.0000(10) ?
O13C Cr2 O13C 2_666 . 180.0000(10) ?
O13C Cr2 O15C 2_666 2_666 96.38(11) ?
O13C Cr2 O15C . 2_666 83.62(11) ?
O13C Cr2 O15C 2_666 . 83.62(11) ?
O13C Cr2 O15C . . 96.38(11) ?
O15C Cr2 O15C 2_666 . 180.0000(10) ?
O13C Cr2 O14C 2_666 2_666 83.40(12) ?
O13C Cr2 O14C . 2_666 96.60(12) ?
O15C Cr2 O14C 2_666 2_666 83.76(12) ?
O15C Cr2 O14C . 2_666 96.24(12) ?
O13C Cr2 O14C 2_666 . 96.60(12) ?
O13C Cr2 O14C . . 83.40(12) ?
O15C Cr2 O14C 2_666 . 96.24(12) ?
O15C Cr2 O14C . . 83.76(12) ?
O14C Cr2 O14C 2_666 . 180.00(11) ?
O8T Mo1 O7T . . 106.52(16) ?
O8T Mo1 O4B . . 99.27(14) ?
O7T Mo1 O4B . . 100.29(14) ?
O8T Mo1 O6B . 2_657 101.48(14) ?
O7T Mo1 O6B . 2_657 96.72(14) ?
O4B Mo1 O6B . 2_657 148.09(13) ?
O8T Mo1 O1C . . 91.76(13) ?
O7T Mo1 O1C . . 160.24(14) ?
O4B Mo1 O1C . . 83.67(12) ?
O6B Mo1 O1C 2_657 . 71.78(11) ?
O8T Mo1 O2C . . 159.40(13) ?
O7T Mo1 O2C . . 93.41(14) ?
O4B Mo1 O2C . . 71.45(11) ?
O6B Mo1 O2C 2_657 . 80.81(12) ?
O1C Mo1 O2C . . 69.32(10) ?
O10T Mo2 O9T . . 105.43(15) ?
O10T Mo2 O4B . . 98.82(14) ?
O9T Mo2 O4B . . 104.08(14) ?
O10T Mo2 O5B . . 98.71(14) ?
O9T Mo2 O5B . . 95.24(14) ?
O4B Mo2 O5B . . 149.31(13) ?
O10T Mo2 O3C . . 93.19(13) ?
O9T Mo2 O3C . . 157.66(13) ?
O4B Mo2 O3C . . 84.68(12) ?
O5B Mo2 O3C . . 69.36(11) ?
O10T Mo2 O2C . . 161.85(13) ?
O9T Mo2 O2C . . 92.30(13) ?
O4B Mo2 O2C . . 72.58(12) ?
O5B Mo2 O2C . . 83.17(12) ?
O3C Mo2 O2C . . 70.45(10) ?
O11T Mo3 O12T . . 106.23(15) ?
O11T Mo3 O6B . . 100.54(14) ?
O12T Mo3 O6B . . 102.62(14) ?
O11T Mo3 O5B . . 100.34(14) ?
O12T Mo3 O5B . . 92.81(13) ?
O6B Mo3 O5B . . 149.31(12) ?
O11T Mo3 O3C . . 92.55(13) ?
O12T Mo3 O3C . . 156.84(12) ?
O6B Mo3 O3C . . 86.70(12) ?
O5B Mo3 O3C . . 70.13(11) ?
O11T Mo3 O1C . 2_657 161.70(13) ?
O12T Mo3 O1C . 2_657 91.94(13) ?
O6B Mo3 O1C . 2_657 72.69(11) ?
O5B Mo3 O1C . 2_657 80.51(12) ?
O3C Mo3 O1C . 2_657 70.39(11) ?
O19T Mo4 O20T . . 106.36(16) ?
O19T Mo4 O17B . . 104.21(14) ?
O20T Mo4 O17B . . 98.14(14) ?
O19T Mo4 O16B . . 94.10(14) ?
O20T Mo4 O16B . . 100.09(14) ?
O17B Mo4 O16B . . 149.28(12) ?
O19T Mo4 O15C . 2_666 156.72(13) ?
O20T Mo4 O15C . 2_666 93.37(13) ?
O17B Mo4 O15C . 2_666 84.60(11) ?
O16B Mo4 O15C . 2_666 69.87(11) ?
O19T Mo4 O14C . 2_666 91.55(13) ?
O20T Mo4 O14C . 2_666 161.40(14) ?
O17B Mo4 O14C . 2_666 72.02(11) ?
O16B Mo4 O14C . 2_666 83.20(11) ?
O15C Mo4 O14C 2_666 2_666 70.41(10) ?
O21T Mo5 O22T . . 106.71(15) ?
O21T Mo5 O18B . . 99.36(14) ?
O22T Mo5 O18B . . 102.69(14) ?
O21T Mo5 O16B . . 100.02(14) ?
O22T Mo5 O16B . . 93.28(13) ?
O18B Mo5 O16B . . 150.08(12) ?
O21T Mo5 O15C . 2_666 92.90(13) ?
O22T Mo5 O15C . 2_666 156.32(12) ?
O18B Mo5 O15C . 2_666 86.64(12) ?
O16B Mo5 O15C . 2_666 69.83(11) ?
O21T Mo5 O13C . . 161.40(12) ?
O22T Mo5 O13C . . 91.56(12) ?
O18B Mo5 O13C . . 72.53(11) ?
O16B Mo5 O13C . . 82.01(11) ?
O15C Mo5 O13C 2_666 . 70.28(10) ?
O23T Mo6 O24T . . 106.31(15) ?
O23T Mo6 O17B . 2_666 102.60(14) ?
O24T Mo6 O17B . 2_666 98.23(14) ?
O23T Mo6 O18B . . 95.69(13) ?
O24T Mo6 O18B . . 100.28(14) ?
O17B Mo6 O18B 2_666 . 149.09(12) ?
O23T Mo6 O14C . . 92.67(13) ?
O24T Mo6 O14C . . 160.38(13) ?
O17B Mo6 O14C 2_666 . 72.23(11) ?
O18B Mo6 O14C . . 82.33(11) ?
O23T Mo6 O13C . . 158.86(13) ?
O24T Mo6 O13C . . 92.69(13) ?
O17B Mo6 O13C 2_666 . 83.28(11) ?
O18B Mo6 O13C . . 71.36(11) ?
O14C Mo6 O13C . . 69.54(10) ?
O25W K1 O25W 1_455 2_656 76.51(11) ?
O25W K1 O9T 1_455 . 139.33(10) ?
O9T K1 O26W . 1_455 90.95(10) ?
O25W K1 O7T 1_455 . 123.85(10) ?
O25W K1 O23T 1_455 . 64.16(10) ?
O25W K1 O24T 1_455 2_556 68.54(9) ?
O25W K1 O27W 1_455 . 134.42(10) ?
O29W K2 O17B . . 146.21(11) ?
O29W K2 O19T . 2_766 138.11(12) ?
O29W K2 O8T . 2_667 67.46(11) ?
O29W K2 O28W . . 73.30(11) ?
O29W K2 O30W . 1_655 79.63(15) ?
O29W K2 O10T . 1_665 63.81(11) ?
O29W K2 O9T . 1_665 110.84(11) ?
O17B K2 O9T . 1_665 94.22(9) ?
Cr1 O1C Mo1 . . 103.93(12) ?
Cr1 O1C Mo3 . 2_657 101.43(13) ?
Cr1 O2C Mo2 . . 102.60(13) ?
Cr1 O2C Mo1 . . 103.03(12) ?
Cr1 O3C Mo3 . . 104.36(13) ?
Cr1 O3C Mo2 . . 103.07(12) ?
Cr2 O13C Mo5 . . 102.45(11) ?
Cr2 O13C Mo6 . . 103.46(12) ?
Cr2 O14C Mo6 . . 103.57(12) ?
Cr2 O14C Mo4 . 2_666 102.28(12) ?
Cr2 O15C Mo5 . 2_666 103.53(12) ?
Cr2 O15C Mo4 . 2_666 103.53(12) ?
H25A O25W H25B . . 109.0 ?
H26A O26W H26B . . 109.9 ?
H27A O27W H27B . . 105(7) ?
H28A O28W H28B . . 109.5 ?
H29A O29W H29B . . 109.5 ?
H30A O30W H30B . . 113.4 ?
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
Cr1 O1C . 1.969(3) yes
Cr1 O2C . 1.976(3) yes
Cr1 O3C . 1.975(3) yes
Cr2 O13C . 1.974(3) yes
Cr2 O14C . 1.980(3) yes
Cr2 O15C . 1.978(3) yes
Cr1 O1C 2_657 1.969(3) ?
Cr1 O3C 2_657 1.975(3) ?
Cr1 O2C 2_657 1.976(3) ?
Cr2 O13C 2_666 1.974(3) ?
Cr2 O15C 2_666 1.978(3) ?
Cr2 O14C 2_666 1.980(3) ?
Mo1 O8T . 1.704(3) ?
Mo1 O7T . 1.704(3) ?
Mo1 O1C . 2.305(3) yes
Mo1 O2C . 2.324(3) yes
Mo1 O4B . 1.943(3) yes
Mo1 O6B 2_657 1.965(3) yes
Mo2 O2C . 2.295(3) yes
Mo2 O3C . 2.283(3) yes
Mo2 O4B . 1.915(3) yes
Mo2 O5B . 1.986(3) yes
Mo2 O10T . 1.700(3) ?
Mo2 O9T . 1.710(3) ?
Mo3 O11T . 1.701(3) ?
Mo3 O12T . 1.726(3) ?
Mo3 O1C 2_657 2.324(3) yes
Mo3 O3C . 2.236(3) yes
Mo3 O5B . 2.000(3) yes
Mo3 O6B . 1.882(3) yes
Mo4 O19T . 1.699(3) ?
Mo4 O20T . 1.701(3) ?
Mo4 O16B . 1.993(3) yes
Mo4 O17B . 1.921(3) yes
Mo4 O14C 2_666 2.309(3) yes
Mo4 O15C 2_666 2.275(3) yes
Mo5 O21T . 1.703(3) ?
Mo5 O22T . 1.717(3) ?
Mo5 O13C . 2.306(3) yes
Mo5 O15C 2_666 2.272(3) yes
Mo5 O16B . 2.000(3) yes
Mo5 O18B . 1.900(3) yes
Mo6 O23T . 1.700(3) ?
Mo6 O24T . 1.707(3) ?
Mo6 O13C . 2.310(3) yes
Mo6 O14C . 2.302(3) yes
Mo6 O17B 2_666 1.917(3) yes
Mo6 O18B . 1.965(3) yes
K1 O25W 1_455 2.783(3) ?
K1 O25W 2_656 2.724(3) ?
K1 O9T . 2.812(3) ?
K1 O26W 1_455 2.839(3) ?
K1 O7T . 2.833(3) ?
K1 O23T . 2.869(3) ?
K1 O24T 2_556 2.949(3) ?
K1 O27W . 3.004(4) ?
K1 H27B . 3.03(7) ?
K2 O29W . 2.773(4) ?
K2 O17B . 2.773(3) ?
K2 O19T 2_766 2.804(3) ?
K2 O8T 2_667 2.855(3) ?
K2 O28W . 2.862(4) ?
K2 O30W 1_655 2.895(5) ?
K2 O10T 1_665 2.896(3) ?
K2 O9T 1_665 3.081(3) ?
O1C H1 . 0.73(5) ?
O2C H2 . 0.72(5) ?
O3C H3 . 0.86(6) ?
O5B H5 . 0.71(8) ?
O13C H13 . 0.9800 ?
O14C H14 . 0.73(6) ?
O15C H15 . 0.91(5) ?
O16B H16 . 0.83(8) ?
O25W H25A . 0.9700 ?
O25W H25B . 0.9700 ?
O26W H26A . 0.9666 ?
O26W H26B . 0.9064 ?
O27W H27A . 0.80(5) ?
O27W H27B . 0.75(6) ?
O28W H28A . 0.9600 ?
O28W H28B . 0.9600 ?
O29W H29A . 0.9600 ?
O29W H29B . 0.9600 ?
O30W H30A . 1.0930 ?
O30W H30B . 0.9600 ?
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
O1C H1 O22T 1_556 0.73(5) 2.10(5) 2.796(4) 160(5)
O5B H5 O16B 2_656 0.71(8) 1.79(8) 2.475(4) 163(13)
O13C H13 O12T 2_656 0.98 1.81 2.733(4) 154.8
O16B H16 O5B 2_656 0.83(8) 1.65(8) 2.475(4) 175(11)
O25W H25B O21T . 0.97 2.22 2.844(4) 120.9
O25W H25A O20T . 0.97 1.86 2.828(4) 172.2
O26W H26A O4B 2_657 0.97 2.07 2.755(4) 126.8
O27W H27B O32W . 0.75(6) 2.10(6) 2.842(6) 174(7)
O28W H28B O31W 2_667 0.96 1.83 2.719(5) 152.8
O28W H28A O12T 1_565 0.96 1.95 2.789(4) 144.3
O29W H29A O11T 2_657 0.96 2.19 2.957(5) 135.9
O29W H29B O29W 2_767 0.96 2.50 2.968(8) 110.2
O29W H29B O10T 2_657 0.96 2.01 2.928(5) 159.8
O30W H30B O32W . 0.96 2.51 2.953(6) 107.8
O30W H30B O7T . 0.96 2.57 3.069(6) 112.9
