##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
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# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     'SHELXL97 '
_journal_date_recd_electronic     2004-05-12
_journal_date_accepted     2004-06-01
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2004
_journal_volume     60
_journal_issue      7
_journal_page_first     m921
_journal_page_last     m923
_journal_paper_category     EM
_publ_contact_author_name     'Professor Canzhong Lu'
_publ_contact_author_address
; State Key Laboratory of Structural Chemistry,
Fujian Institute of Research on thr Structure of Matter
The Chinese Academy of Science
Fuzhou, Fujian 350002, P.R. China
;
_publ_contact_author_email     czlu@ms.fjirsm.ac.cn
_publ_contact_author_fax     '+86-591-3714946'
_publ_contact_author_phone     '86 591 3705794'
_publ_section_title
;
A polyoxomolybdate coordinated by glycine ligands:
K₄[Mo₈O₂₆(NH₃CH₂COO)₂].6H₂O
;
loop_
    _publ_author_name
    _publ_author_address
    'Xiao-Yuan Wu'
;
State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the Structure of Matter
The Chinese Academy of Science
Fuzhou
Fujian 350002,
People's Republic of China
;
    'Jiu-Hui Liu'
;
State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the Structure of Matter
The Chinese Academy of Science
Fuzhou
Fujian 350002,
People's Republic of China
;
    'Quan-Zheng Zhang'
;
State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the Structure of Matter
The Chinese Academy of Science
Fuzhou
Fujian 350002,
People's Republic of China
;
    'Xiang He'
;
State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the Structure of Matter
The Chinese Academy of Science
Fuzhou
Fujian 350002,
People's Republic of China
;
    'Shu-Mei Chen'
;
State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the Structure of Matter
The Chinese Academy of Science
Fuzhou
Fujian 350002,
People's Republic of China
;
    'Can-Zhong Lu'
;
State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the Structure of Matter
The Chinese Academy of Science
Fuzhou
Fujian 350002,
People's Republic of China
;
data_I
loop_
    _chemical_name_systematic
;
Tetrapotassium bis(glycine)hexacosaoxooctamolybdenum(VI) hexahydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C4 H10 N2 O30 Mo6, 4K, 6H2 O'
_chemical_formula_sum     'C4 H22 K4 Mo8 N2 O36'
_chemical_formula_iupac     'K4 [Mo8 O26 (C2 H5 N1 O2)2], 6H2 O'
_chemical_formula_weight     1598.16
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.1065(3)
_cell_length_b     9.8767(2)
_cell_length_c     12.4936(5)
_cell_angle_alpha     98.638(2)
_cell_angle_beta     99.295(2)
_cell_angle_gamma     113.6060(10)
_cell_volume     878.66(5)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.22
_exptl_crystal_size_mid     0.14
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     3.020
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     760
_exptl_absorpt_coefficient_mu     3.354
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.523
_exptl_absorpt_correction_T_max     0.715
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4462
_diffrn_reflns_av_R_equivalents     0.0257
_diffrn_reflns_av_sigmaI/netI     0.0342
_diffrn_reflns_theta_min     1.70
_diffrn_reflns_theta_max     25.04
_diffrn_reflns_theta_full     25.04
_diffrn_measured_fraction_theta_max     0.972
_diffrn_measured_fraction_theta_full     0.972
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     .
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     3026
_reflns_number_gt     2740
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0476
_refine_ls_R_factor_gt     0.0413
_refine_ls_wR_factor_gt     0.1053
_refine_ls_wR_factor_ref     0.1118
_refine_ls_goodness_of_fit_ref     1.052
_refine_ls_restrained_S_all     1.052
_refine_ls_number_reflns     3026
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0581P)²+9.0351P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.010
_refine_ls_shift/su_mean     0.001
_refine_diff_density_max     0.795
_refine_diff_density_min     -1.025
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.0011(4)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         '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'
    'K' 'K' 0.2009 0.2494
                         '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'
_computing_data_collection     'SMART (Siemens, 1994)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT (Siemens, 1994)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97'
_computing_molecular_graphics     'SHELXL97'
_computing_publication_material     'SHELXL97'
loop_
    _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_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    K1 0.6497(3) 0.3573(2) 0.01667(16) 0.0303(4) Uani d . 1 . . K
    K2 -0.1223(3) 0.3490(2) 0.35463(18) 0.0361(5) Uani d . 1 . . K
    Mo1 0.20526(8) 0.35655(7) 0.16523(5) 0.01592(19) Uani d . 1 . . Mo
    Mo2 -0.14873(8) -0.11665(7) -0.32640(5) 0.01577(19) Uani d . 1 . . Mo
    Mo3 0.15764(8) 0.00546(7) -0.07868(5) 0.01348(19) Uani d . 1 . . Mo
    Mo4 -0.03268(9) 0.23935(7) -0.09631(5) 0.01641(19) Uani d . 1 . . Mo
    O1 -0.3136(7) -0.2506(6) -0.2553(4) 0.0183(11) Uani d . 1 . . O
    O2 0.1167(7) 0.1517(6) 0.0226(4) 0.0176(10) Uani d . 1 . . O
    O3 0.0327(7) -0.1672(5) -0.2013(4) 0.0168(10) Uani d . 1 . . O
    O4 0.0207(7) 0.3649(6) 0.0507(4) 0.0194(11) Uani d . 1 . . O
    O5 0.4017(7) 0.4528(6) 0.1232(5) 0.0261(12) Uani d . 1 . . O
    O6 0.2024(8) 0.4834(6) 0.2743(4) 0.0243(12) Uani d . 1 . . O
    O7 -0.0515(7) 0.0504(6) -0.1757(4) 0.0173(10) Uani d . 1 . . O
    O8 0.0915(7) 0.0462(6) -0.3509(4) 0.0246(12) Uani d . 1 . . O
    O9 -0.1512(7) -0.2525(6) -0.4312(4) 0.0243(12) Uani d . 1 . . O
    O10 -0.2952(8) -0.0495(6) -0.3878(4) 0.0252(12) Uani d . 1 . . O
    O11 0.3455(7) 0.1198(6) -0.1186(4) 0.0245(12) Uani d . 1 . . O
    O12 0.2486(7) -0.0725(6) 0.0176(4) 0.0195(11) Uani d . 1 . . O
    O13 0.1450(8) 0.3586(6) -0.1427(5) 0.0289(13) Uani d . 1 . . O
    O14 -0.2239(8) 0.2513(6) -0.1666(4) 0.0270(12) Uani d . 1 . . O
    O15 0.2714(8) -0.0686(7) -0.3951(6) 0.0357(14) Uani d . 1 . . O
    O16 0.5777(9) 0.1929(8) 0.1751(5) 0.0382(15) Uani d . 1 . . O
    O17 -0.3741(9) 0.4132(8) 0.4563(6) 0.0432(16) Uani d . 1 . . O
    O18 0.0106(11) 0.6684(8) 0.3841(6) 0.0479(18) Uani d . 1 . . O
    C1 0.2441(10) 0.0439(9) -0.3676(6) 0.0225(16) Uani d . 1 . . C
    C2 0.3973(11) 0.2020(9) -0.3536(7) 0.0247(17) Uani d . 1 . . C
    H2A 0.3507 0.2568 -0.3989 0.030 Uiso calc R 1 . . H
    H2B 0.4335 0.2572 -0.2762 0.030 Uiso calc R 1 . . H
    N1 0.5636(10) 0.1956(8) -0.3874(6) 0.0312(16) Uani d . 1 . . N
    H1A 0.6506 0.2897 -0.3784 0.047 Uiso calc R 1 . . H
    H1B 0.5311 0.1464 -0.4587 0.047 Uiso calc R 1 . . H
    H1C 0.6079 0.1470 -0.3451 0.047 Uiso calc R 1 . . H
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    K1 O13 2_665 2.685(6) ?
    K1 O11 . 2.696(6) ?
    K1 O16 . 2.733(7) ?
    K1 O5 2_665 2.850(6) ?
    K1 O14 1_655 2.879(6) ?
    K1 O4 1_655 2.937(5) ?
    K1 O5 . 2.951(6) ?
    K1 O12 2_655 3.223(5) ?
    K1 O4 2_665 3.305(6) ?
    K1 Mo4 1_655 3.614(2) ?
    K1 Mo4 2_665 3.7952(19) ?
    K1 Mo1 2_665 3.829(2) ?
    K2 O15 2 2.706(6) ?
    K2 O16 1_455 2.742(7) ?
    K2 O17 . 2.795(7) ?
    K2 O3 2 2.808(5) ?
    K2 O9 2 2.832(6) ?
    K2 O18 . 2.837(7) ?
    K2 O6 . 2.855(6) ?
    K2 O18 2_566 3.293(7) ?
    K2 Mo2 2 3.777(2) ?
    K2 Mo1 . 3.819(2) ?
    K2 K2 2_566 3.963(4) ?
    K2 K1 1_455 4.354(3) ?
    Mo1 O5 . 1.709(5) yes
    Mo1 O6 . 1.717(5) yes
    Mo1 O4 . 1.933(5) yes
    Mo1 O1 2 1.975(5) yes
    Mo1 O3 2 2.251(5) yes
    Mo1 O2 . 2.264(5) yes
    Mo1 K1 2_665 3.829(2) ?
    Mo2 O10 . 1.711(5) yes
    Mo2 O9 . 1.720(5) yes
    Mo2 O1 . 1.910(5) yes
    Mo2 O8 . 2.075(5) yes
    Mo2 O7 . 2.106(5) yes
    Mo2 O3 . 2.222(5) yes
    Mo2 K2 2 3.777(2) ?
    Mo3 O11 . 1.697(5) yes
    Mo3 O12 . 1.741(5) yes
    Mo3 O3 . 1.900(5) yes
    Mo3 O2 . 1.941(5) yes
    Mo3 O7 . 2.154(5) yes
    Mo3 O2 2 2.431(5) yes
    Mo4 O13 . 1.706(5) yes
    Mo4 O14 . 1.711(5) yes
    Mo4 O7 . 1.912(5) yes
    Mo4 O4 . 1.931(5) yes
    Mo4 O2 . 2.251(5) yes
    Mo4 O12 2 2.341(5) yes
    Mo4 K1 1_455 3.614(2) ?
    Mo4 K1 2_665 3.7952(19) ?
    O1 Mo1 2 1.975(5) ?
    O2 Mo3 2 2.431(5) ?
    O3 Mo1 2 2.251(5) ?
    O3 K2 2 2.808(5) ?
    O4 K1 1_455 2.937(5) ?
    O4 K1 2_665 3.305(6) ?
    O5 K1 2_665 2.850(6) ?
    O8 C1 . 1.296(10) ?
    O9 K2 2 2.832(6) ?
    O12 Mo4 2 2.341(5) ?
    O12 K1 2_655 3.223(5) ?
    O13 K1 2_665 2.685(6) ?
    O14 K1 1_455 2.879(6) ?
    O15 C1 . 1.228(10) ?
    O15 K2 2 2.706(6) ?
    O16 K2 1_655 2.742(7) ?
    O18 K2 2_566 3.293(7) ?
    C1 C2 . 1.518(11) ?
    C2 N1 . 1.497(10) ?
    C2 H2A . 0.9700 ?
    C2 H2B . 0.9700 ?
    N1 H1A . 0.8900 ?
    N1 H1B . 0.8900 ?
    N1 H1C . 0.8900 ?
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
    O13 K1 O11 2_665 . 157.01(19) ?
    O13 K1 O16 2_665 . 101.9(2) ?
    O11 K1 O16 . . 84.81(18) ?
    O13 K1 O5 2_665 2_665 75.59(17) ?
    O11 K1 O5 . 2_665 89.31(17) ?
    O16 K1 O5 . 2_665 155.85(18) ?
    O13 K1 O14 2_665 1_655 118.80(18) ?
    O11 K1 O14 . 1_655 74.90(17) ?
    O16 K1 O14 . 1_655 118.86(18) ?
    O5 K1 O14 2_665 1_655 81.78(17) ?
    O13 K1 O4 2_665 1_655 79.92(17) ?
    O11 K1 O4 . 1_655 122.48(16) ?
    O16 K1 O4 . 1_655 89.31(17) ?
    O5 K1 O4 2_665 1_655 113.40(16) ?
    O14 K1 O4 1_655 1_655 58.69(15) ?
    O13 K1 O5 2_665 . 72.40(17) ?
    O11 K1 O5 . . 88.35(17) ?
    O16 K1 O5 . . 75.62(17) ?
    O5 K1 O5 2_665 . 80.83(17) ?
    O14 K1 O5 1_655 . 155.92(17) ?
    O4 K1 O5 1_655 . 144.63(15) ?
    O13 K1 O12 2_665 2_655 129.43(17) ?
    O11 K1 O12 . 2_655 73.45(15) ?
    O16 K1 O12 . 2_655 66.27(16) ?
    O5 K1 O12 2_665 2_655 133.94(16) ?
    O14 K1 O12 1_655 2_655 52.77(14) ?
    O4 K1 O12 1_655 2_655 52.33(14) ?
    O5 K1 O12 . 2_655 138.74(15) ?
    O13 K1 O4 2_665 2_665 53.79(15) ?
    O11 K1 O4 . 2_665 128.85(15) ?
    O16 K1 O4 . 2_665 143.42(17) ?
    O5 K1 O4 2_665 2_665 53.46(14) ?
    O14 K1 O4 1_655 2_665 66.95(15) ?
    O4 K1 O4 1_655 2_665 61.98(16) ?
    O5 K1 O4 . 2_665 114.11(14) ?
    O12 K1 O4 2_655 2_665 105.97(13) ?
    O13 K1 Mo4 2_665 1_655 106.33(14) ?
    O11 K1 Mo4 . 1_655 93.63(13) ?
    O16 K1 Mo4 . 1_655 101.43(14) ?
    O5 K1 Mo4 2_665 1_655 102.31(13) ?
    O14 K1 Mo4 1_655 1_655 27.70(11) ?
    O4 K1 Mo4 1_655 1_655 32.22(9) ?
    O5 K1 Mo4 . 1_655 176.30(12) ?
    O12 K1 Mo4 2_655 1_655 39.52(9) ?
    O4 K1 Mo4 2_665 1_655 66.91(9) ?
    O13 K1 Mo4 2_665 2_665 23.42(12) ?
    O11 K1 Mo4 . 2_665 154.38(13) ?
    O16 K1 Mo4 . 2_665 120.09(15) ?
    O5 K1 Mo4 2_665 2_665 65.53(12) ?
    O14 K1 Mo4 1_655 2_665 95.74(12) ?
    O4 K1 Mo4 1_655 2_665 67.83(10) ?
    O5 K1 Mo4 . 2_665 92.09(11) ?
    O12 K1 Mo4 2_655 2_665 120.09(11) ?
    O4 K1 Mo4 2_665 2_665 30.58(8) ?
    Mo4 K1 Mo4 1_655 2_665 87.49(4) ?
    O13 K1 Mo1 2_665 2_665 68.87(13) ?
    O11 K1 Mo1 . 2_665 103.79(12) ?
    O16 K1 Mo1 . 2_665 170.73(15) ?
    O5 K1 Mo1 2_665 2_665 24.48(11) ?
    O14 K1 Mo1 1_655 2_665 67.56(12) ?
    O4 K1 Mo1 1_655 2_665 88.92(11) ?
    O5 K1 Mo1 . 2_665 100.85(11) ?
    O12 K1 Mo1 2_655 2_665 119.14(10) ?
    O4 K1 Mo1 2_665 2_665 30.32(9) ?
    Mo4 K1 Mo1 1_655 2_665 81.73(4) ?
    Mo4 K1 Mo1 2_665 2_665 51.00(3) ?
    O15 K2 O16 2 1_455 77.8(2) ?
    O15 K2 O17 2 . 87.8(2) ?
    O16 K2 O17 1_455 . 84.3(2) ?
    O15 K2 O3 2 2 74.99(18) ?
    O16 K2 O3 1_455 2 71.36(17) ?
    O17 K2 O3 . 2 152.52(19) ?
    O15 K2 O9 2 2 67.63(18) ?
    O16 K2 O9 1_455 2 125.86(18) ?
    O17 K2 O9 . 2 132.1(2) ?
    O3 K2 O9 2 2 60.47(15) ?
    O15 K2 O18 2 . 160.4(2) ?
    O16 K2 O18 1_455 . 111.8(2) ?
    O17 K2 O18 . . 76.6(2) ?
    O3 K2 O18 2 . 123.80(19) ?
    O9 K2 O18 2 . 114.7(2) ?
    O15 K2 O6 2 . 127.75(18) ?
    O16 K2 O6 1_455 . 108.65(18) ?
    O17 K2 O6 . . 143.52(19) ?
    O3 K2 O6 2 . 60.05(15) ?
    O9 K2 O6 2 . 67.78(16) ?
    O18 K2 O6 . . 66.92(18) ?
    O15 K2 O18 2 2_566 64.14(19) ?
    O16 K2 O18 1_455 2_566 136.6(2) ?
    O17 K2 O18 . 2_566 74.7(2) ?
    O3 K2 O18 2 2_566 114.67(17) ?
    O9 K2 O18 2 2_566 57.76(17) ?
    O18 K2 O18 . 2_566 99.81(18) ?
    O6 K2 O18 . 2_566 110.78(19) ?
    O15 K2 Mo2 2 2 63.07(14) ?
    O16 K2 Mo2 1_455 2 101.65(14) ?
    O17 K2 Mo2 . 2 147.63(16) ?
    O3 K2 Mo2 2 2 35.75(10) ?
    O9 K2 Mo2 2 2 25.38(11) ?
    O18 K2 Mo2 . 2 127.77(17) ?
    O6 K2 Mo2 . 2 64.90(11) ?
    O18 K2 Mo2 2_566 2 79.70(13) ?
    O15 K2 Mo1 2 . 108.62(15) ?
    O16 K2 Mo1 1_455 . 90.23(14) ?
    O17 K2 Mo1 . . 161.22(16) ?
    O3 K2 Mo1 2 . 35.76(10) ?
    O9 K2 Mo1 2 . 64.89(12) ?
    O18 K2 Mo1 . . 88.89(15) ?
    O6 K2 Mo1 . . 24.86(10) ?
    O18 K2 Mo1 2_566 . 120.21(14) ?
    Mo2 K2 Mo1 2 . 51.12(3) ?
    O15 K2 K2 2 2_566 108.19(17) ?
    O16 K2 K2 1_455 2_566 150.40(16) ?
    O17 K2 K2 . 2_566 67.34(15) ?
    O3 K2 K2 2 2_566 138.16(13) ?
    O9 K2 K2 2 2_566 81.69(12) ?
    O18 K2 K2 . 2_566 54.95(15) ?
    O6 K2 K2 . 2_566 90.81(12) ?
    O18 K2 K2 2_566 2_566 44.86(13) ?
    Mo2 K2 K2 2 2_566 106.84(8) ?
    Mo1 K2 K2 . 2_566 113.84(8) ?
    O15 K2 K1 2 1_455 112.85(15) ?
    O16 K2 K1 1_455 1_455 37.26(14) ?
    O17 K2 K1 . 1_455 97.69(16) ?
    O3 K2 K1 2 1_455 70.63(11) ?
    O9 K2 K1 2 1_455 129.31(12) ?
    O18 K2 K1 . 1_455 81.37(15) ?
    O6 K2 K1 . 1_455 77.33(12) ?
    O18 K2 K1 2_566 1_455 171.66(15) ?
    Mo2 K2 K1 2 1_455 106.21(5) ?
    Mo1 K2 K1 . 1_455 67.96(4) ?
    K2 K2 K1 2_566 1_455 135.61(8) ?
    O5 Mo1 O6 . . 105.8(3) ?
    O5 Mo1 O4 . . 100.2(2) ?
    O6 Mo1 O4 . . 98.4(2) ?
    O5 Mo1 O1 . 2 95.3(2) ?
    O6 Mo1 O1 . 2 97.4(2) ?
    O4 Mo1 O1 . 2 154.0(2) ?
    O5 Mo1 O3 . 2 161.6(2) ?
    O6 Mo1 O3 . 2 90.1(2) ?
    O4 Mo1 O3 . 2 86.2(2) ?
    O1 Mo1 O3 2 2 73.11(19) ?
    O5 Mo1 O2 . . 91.1(2) ?
    O6 Mo1 O2 . . 162.4(2) ?
    O4 Mo1 O2 . . 73.28(19) ?
    O1 Mo1 O2 2 . 85.67(19) ?
    O3 Mo1 O2 2 . 74.06(18) ?
    O5 Mo1 K2 . . 150.1(2) ?
    O6 Mo1 K2 . . 44.35(19) ?
    O4 Mo1 K2 . . 85.82(16) ?
    O1 Mo1 K2 2 . 91.13(15) ?
    O3 Mo1 K2 2 . 46.81(13) ?
    O2 Mo1 K2 . . 118.48(13) ?
    O5 Mo1 K1 . 2_665 43.71(19) ?
    O6 Mo1 K1 . 2_665 94.95(18) ?
    O4 Mo1 K1 . 2_665 59.66(16) ?
    O1 Mo1 K1 2 2_665 138.98(15) ?
    O3 Mo1 K1 2 2_665 145.89(13) ?
    O2 Mo1 K1 . 2_665 94.01(13) ?
    K2 Mo1 K1 . 2_665 123.75(4) ?
    O10 Mo2 O9 . . 105.2(3) ?
    O10 Mo2 O1 . . 98.5(2) ?
    O9 Mo2 O1 . . 97.9(2) ?
    O10 Mo2 O8 . . 95.9(2) ?
    O9 Mo2 O8 . . 91.1(2) ?
    O1 Mo2 O8 . . 160.3(2) ?
    O10 Mo2 O7 . . 94.0(2) ?
    O9 Mo2 O7 . . 159.0(2) ?
    O1 Mo2 O7 . . 87.4(2) ?
    O8 Mo2 O7 . . 78.3(2) ?
    O10 Mo2 O3 . . 163.0(2) ?
    O9 Mo2 O3 . . 91.3(2) ?
    O1 Mo2 O3 . . 74.97(19) ?
    O8 Mo2 O3 . . 87.5(2) ?
    O7 Mo2 O3 . . 70.37(18) ?
    O10 Mo2 K2 . 2 149.36(19) ?
    O9 Mo2 K2 . 2 44.90(18) ?
    O1 Mo2 K2 . 2 93.45(15) ?
    O8 Mo2 K2 . 2 80.67(15) ?
    O7 Mo2 K2 . 2 114.78(13) ?
    O3 Mo2 K2 . 2 47.60(13) ?
    O11 Mo3 O12 . . 103.9(2) ?
    O11 Mo3 O3 . . 104.0(2) ?
    O12 Mo3 O3 . . 100.0(2) ?
    O11 Mo3 O2 . . 101.9(2) ?
    O12 Mo3 O2 . . 99.6(2) ?
    O3 Mo3 O2 . . 142.4(2) ?
    O11 Mo3 O7 . . 99.1(2) ?
    O12 Mo3 O7 . . 156.9(2) ?
    O3 Mo3 O7 . . 75.7(2) ?
    O2 Mo3 O7 . . 73.7(2) ?
    O11 Mo3 O2 . 2 177.8(2) ?
    O12 Mo3 O2 . 2 78.0(2) ?
    O3 Mo3 O2 . 2 76.67(19) ?
    O2 Mo3 O2 . 2 76.5(2) ?
    O7 Mo3 O2 . 2 78.99(18) ?
    O11 Mo3 K1 . . 33.62(18) ?
    O12 Mo3 K1 . . 85.86(17) ?
    O3 Mo3 K1 . . 135.84(15) ?
    O2 Mo3 K1 . . 77.26(15) ?
    O7 Mo3 K1 . . 113.26(13) ?
    O2 Mo3 K1 2 . 146.27(12) ?
    O13 Mo4 O14 . . 103.8(3) ?
    O13 Mo4 O7 . . 98.2(2) ?
    O14 Mo4 O7 . . 103.5(2) ?
    O13 Mo4 O4 . . 98.8(2) ?
    O14 Mo4 O4 . . 102.9(2) ?
    O7 Mo4 O4 . . 144.0(2) ?
    O13 Mo4 O2 . . 101.7(2) ?
    O14 Mo4 O2 . . 154.5(2) ?
    O7 Mo4 O2 . . 72.03(19) ?
    O4 Mo4 O2 . . 73.62(19) ?
    O13 Mo4 O12 . 2 173.0(2) ?
    O14 Mo4 O12 . 2 83.1(2) ?
    O7 Mo4 O12 . 2 80.57(19) ?
    O4 Mo4 O12 . 2 78.8(2) ?
    O2 Mo4 O12 . 2 71.36(18) ?
    O13 Mo4 K1 . 1_455 122.7(2) ?
    O14 Mo4 K1 . 1_455 51.48(19) ?
    O7 Mo4 K1 . 1_455 134.48(15) ?
    O4 Mo4 K1 . 1_455 54.20(15) ?
    O2 Mo4 K1 . 1_455 113.33(13) ?
    O12 Mo4 K1 2 1_455 61.19(13) ?
    O13 Mo4 K1 . 2_665 38.72(19) ?
    O14 Mo4 K1 . 2_665 105.12(19) ?
    O7 Mo4 K1 . 2_665 132.87(15) ?
    O4 Mo4 K1 . 2_665 60.54(16) ?
    O2 Mo4 K1 . 2_665 95.15(13) ?
    O12 Mo4 K1 2 2_665 139.29(13) ?
    K1 Mo4 K1 1_455 2_665 92.51(4) ?
    Mo2 O1 Mo1 . 2 115.0(2) ?
    Mo3 O2 Mo4 . . 102.1(2) ?
    Mo3 O2 Mo1 . . 154.6(3) ?
    Mo4 O2 Mo1 . . 93.29(18) ?
    Mo3 O2 Mo3 . 2 103.5(2) ?
    Mo4 O2 Mo3 . 2 95.33(18) ?
    Mo1 O2 Mo3 . 2 94.99(18) ?
    Mo3 O3 Mo2 . . 108.3(2) ?
    Mo3 O3 Mo1 . 2 112.8(2) ?
    Mo2 O3 Mo1 . 2 94.25(18) ?
    Mo3 O3 K2 . 2 138.4(2) ?
    Mo2 O3 K2 . 2 96.65(17) ?
    Mo1 O3 K2 2 2 97.43(17) ?
    Mo4 O4 Mo1 . . 116.3(2) ?
    Mo4 O4 K1 . 1_455 93.57(18) ?
    Mo1 O4 K1 . 1_455 140.0(2) ?
    Mo4 O4 K1 . 2_665 88.89(18) ?
    Mo1 O4 K1 . 2_665 90.02(18) ?
    K1 O4 K1 1_455 2_665 118.02(16) ?
    Mo1 O5 K1 . 2_665 111.8(3) ?
    Mo1 O5 K1 . . 133.4(3) ?
    K1 O5 K1 2_665 . 99.17(17) ?
    Mo1 O6 K2 . . 110.8(2) ?
    Mo4 O7 Mo2 . . 148.4(3) ?
    Mo4 O7 Mo3 . . 106.7(2) ?
    Mo2 O7 Mo3 . . 103.5(2) ?
    C1 O8 Mo2 . . 133.0(5) ?
    Mo2 O9 K2 . 2 109.7(2) ?
    Mo3 O11 K1 . . 126.0(3) ?
    Mo3 O12 Mo4 . 2 115.3(2) ?
    Mo3 O12 K1 . 2_655 131.2(2) ?
    Mo4 O12 K1 2 2_655 79.29(14) ?
    Mo4 O13 K1 . 2_665 117.9(3) ?
    Mo4 O14 K1 . 1_455 100.8(2) ?
    C1 O15 K2 . 2 131.5(5) ?
    K1 O16 K2 . 1_655 105.3(2) ?
    K2 O18 K2 . 2_566 80.19(18) ?
    O15 C1 O8 . . 127.2(7) ?
    O15 C1 C2 . . 120.1(7) ?
    O8 C1 C2 . . 112.7(7) ?
    N1 C2 C1 . . 111.6(7) ?
    N1 C2 H2A . . 109.3 ?
    C1 C2 H2A . . 109.3 ?
    N1 C2 H2B . . 109.3 ?
    C1 C2 H2B . . 109.3 ?
    H2A C2 H2B . . 108.0 ?
    C2 N1 H1A . . 109.5 ?
    C2 N1 H1B . . 109.5 ?
    H1A N1 H1B . . 109.5 ?
    C2 N1 H1C . . 109.5 ?
    H1A N1 H1C . . 109.5 ?
    H1B N1 H1C . . 109.5 ?
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
    N1 H1A O6 2_665 0.89 2.15 2.936(9) 147
    N1 H1B O10 2_554 0.89 2.25 3.000(9) 142
    N1 H1C O14 1_655 0.89 2.26 2.851(9) 124
    N1 H1C O10 1_655 0.89 2.39 3.064(9) 133
