##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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.                                        #
#                                                                            #
# 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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#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     'manual editing of form.cif'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2002-09-13
_journal_date_accepted     2002-09-23
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2002
_journal_volume     58
_journal_issue     10
_journal_page_first     m599
_journal_page_last     m601
_journal_paper_category     EM
_publ_contact_author_name     'Uk Lee'
_publ_contact_author_address
;
Department of Chemistry
Pukyong National University
599-1 Daeyeon-dong Nam-ku
Pusan 608-737
South Korea
;
_publ_contact_author_email     uklee@mail.pknu.ac.kr
_publ_contact_author_fax     '+82-51-628-8147'
_publ_contact_author_phone     '+82-51-620-6374'
_publ_section_title
;
Hexaaquacobalt(II) diethylenediaminetetraacetato(4-)cobaltate(III)
tetrapotassium  β-octamolybdate hexahydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Lee, Uk'
; Department of Chemistry
 Pukyong National University
 599-1 Daeyeon-3dong Nam-ku
 Pusan 608-737
 South Korea
;
    'Joo, Hea-Chung'
; Department of Chemistry
 Pukyong National University
 599-1 Daeyeon-3dong Nam-ku
 Pusan 608-737
 South Korea
;
    'Cho, Mi-Ae'
; Department of Chemistry
 Pusan National University
 24, Chang jeon-dong,
 Kumjeong-ku, Pusan 660-701
 South Korea
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common     ?
_chemical_formula_moiety
                 '4K 1+, H12 Co O6 2+, 2C10 H12 Co1 N2 O8 1+, Mo8 O26 4-, 6H2 O'
_chemical_formula_sum     'C20 H48 Co3 K4 Mo8 N4 O54'
_chemical_formula_iupac
                        'K4 [Co (H2 O)6] [Co (C10 H12 N2 O8)]2 [Mo8 O26], 6H2 O'
_chemical_formula_weight     2309.34
_chemical_melting_point     ?
_symmetry_cell_setting     'triclinic'
_symmetry_space_group_name_H-M     'P -1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.3607(8)
_cell_length_b     10.685(2)
_cell_length_c     16.9220(10)
_cell_angle_alpha     90.320(10)
_cell_angle_beta     95.86(2)
_cell_angle_gamma     100.790(10)
_cell_volume     1476.8(3)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     30
_cell_measurement_theta_min     9.6
_cell_measurement_theta_max     10.5
_cell_measurement_temperature     298(2)
_exptl_crystal_description     'tetragonal prism'
_exptl_crystal_colour     'violet'
_exptl_crystal_size_max     0.60
_exptl_crystal_size_mid     0.40
_exptl_crystal_size_min     0.30
_exptl_crystal_density_diffrn     2.597
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1121
_exptl_absorpt_coefficient_mu     2.866
_exptl_absorpt_correction_type     'psi-scan'
_exptl_absorpt_process_details     'X-SHAPE (STOE, 1996)'
_exptl_absorpt_correction_T_min     0.273
_exptl_absorpt_correction_T_max     0.425
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'STOE STADI4'
_diffrn_measurement_method     'ω/2-θ scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6733
_diffrn_reflns_av_R_equivalents     0.0000
_diffrn_reflns_av_sigmaI/netI     0.0355
_diffrn_reflns_theta_min     1.94
_diffrn_reflns_theta_max     27.45
_diffrn_reflns_theta_full     27.45
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     21
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     3.2
_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     6733
_reflns_number_gt     5391
_reflns_threshold_expression     >2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0557
_refine_ls_R_factor_gt     0.0364
_refine_ls_wR_factor_gt     0.0740
_refine_ls_wR_factor_ref     0.0852
_refine_ls_goodness_of_fit_ref     1.147
_refine_ls_restrained_S_all     1.147
_refine_ls_number_reflns     6733
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0288P)²+3.9688P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.718
_refine_diff_density_min     -0.908
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Co' 'Co' 0.3494 0.9721
                         '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'
    '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'
    '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'
_computing_data_collection     'STADI4 (STOE, 1996)'
_computing_cell_refinement     'STADI4 (STOE, 1996)'
_computing_data_reduction     'X-RED (STOE, 1996)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics
              'ORTEP III v1.07 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material     ?
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
    Mo1 -0.09770(5) 0.38571(4) 0.34579(2) 0.01765(10) Uani d . 1 . . Mo
    Mo2 0.19776(5) 0.47095(4) 0.48433(2) 0.01480(9) Uani d . 1 . . Mo
    Mo3 -0.00696(5) 0.29620(4) 0.60799(2) 0.01653(10) Uani d . 1 . . Mo
    Mo4 0.31080(5) 0.79095(4) 0.52893(3) 0.01824(10) Uani d . 1 . . Mo
    Co1 0.54332(8) 0.16447(6) 0.83476(4) 0.01701(14) Uani d . 1 . . Co
    Co2 0.0000 0.0000 0.0000 0.0238(2) Uani d S 1 . . Co
    K1 0.86572(16) 0.91456(12) 0.57504(8) 0.0317(3) Uani d . 1 . . K
    K2 0.13553(19) 0.60755(13) 0.90842(8) 0.0398(3) Uani d . 1 . . K
    Of1 0.0567(4) 0.6279(3) 0.51790(19) 0.0153(7) Uani d . 1 . . O
    Oc2 0.1014(4) 0.5168(3) 0.38044(19) 0.0161(7) Uani d . 1 . . O
    Oc3 0.1804(4) 0.4399(3) 0.5962(2) 0.0165(7) Uani d . 1 . . O
    Ob4 0.3626(4) 0.5986(3) 0.4942(2) 0.0204(7) Uani d . 1 . . O
    Ob5 0.2325(4) 0.7764(3) 0.4174(2) 0.0201(7) Uani d . 1 . . O
    Ob6 0.3046(4) 0.7056(3) 0.6289(2) 0.0213(7) Uani d . 1 . . O
    Ot7 0.0003(5) 0.2630(4) 0.3290(2) 0.0268(8) Uani d . 1 . . O
    Ot8 -0.1511(5) 0.4393(4) 0.2548(2) 0.0288(9) Uani d . 1 . . O
    Ot9 0.2730(4) 0.3433(3) 0.4557(2) 0.0236(8) Uani d . 1 . . O
    Ot10 0.0185(5) 0.2876(4) 0.7080(2) 0.0271(8) Uani d . 1 . . O
    Ot11 0.0768(4) 0.1755(3) 0.5726(2) 0.0237(8) Uani d . 1 . . O
    Ot12 0.2123(5) 0.9108(3) 0.5531(2) 0.0263(8) Uani d . 1 . . O
    Ot13 0.5107(5) 0.8610(4) 0.5296(3) 0.0315(9) Uani d . 1 . . O
    O14 0.3492(4) 0.1912(3) 0.8754(2) 0.0233(8) Uani d . 1 . . O
    O15 0.7410(4) 0.1361(3) 0.8004(2) 0.0237(8) Uani d . 1 . . O
    O16 0.5160(5) 0.0022(3) 0.8845(2) 0.0250(8) Uani d . 1 . . O
    O17 0.6736(5) 0.2731(3) 0.9169(2) 0.0240(8) Uani d . 1 . . O
    O18 0.2209(6) 0.3475(4) 0.9048(3) 0.0379(10) Uani d . 1 . . O
    O19 0.8394(5) 0.0105(4) 0.7203(3) 0.0347(10) Uani d . 1 . . O
    O20 0.3557(6) -0.1897(4) 0.8720(3) 0.0476(12) Uani d . 1 . . O
    O21 0.8553(5) 0.4537(4) 0.9285(3) 0.0365(10) Uani d . 1 . . O
    OW1 0.2503(5) 0.0599(4) 0.0063(2) 0.0356(10) Uani d . 1 . . O
    Ow2 0.0265(5) -0.1929(4) 0.0208(3) 0.0343(10) Uani d . 1 . . O
    Ow3 0.0053(5) 0.0299(5) 0.1220(3) 0.0401(11) Uani d . 1 . . O
    Ow4 0.1390(9) 0.2713(5) 0.1652(3) 0.0721(18) Uani d . 1 . . O
    Ow5 0.3950(7) 0.3452(7) 0.2980(3) 0.0696(18) Uani d . 1 . . O
    Ow6 0.4253(10) 0.3555(6) 0.0751(4) 0.087(2) Uani d . 1 . . O
    N1 0.4317(5) 0.0676(4) 0.7427(3) 0.0212(9) Uani d . 1 . . N
    N2 0.5407(5) 0.3211(4) 0.7787(2) 0.0189(8) Uani d . 1 . . N
    C1 0.5558(7) 0.0106(5) 0.7029(3) 0.0267(12) Uani d . 1 . . C
    H1A 0.5275 -0.0816 0.7042 0.032 Uiso calc R 1 . . H
    H1B 0.5521 0.0347 0.6476 0.032 Uiso calc R 1 . . H
    C2 0.7257(7) 0.0539(5) 0.7425(3) 0.0249(11) Uani d . 1 . . C
    C3 0.3111(7) -0.0343(5) 0.7747(3) 0.0272(12) Uani d . 1 . . C
    H3A 0.2747 -0.1035 0.7359 0.033 Uiso calc R 1 . . H
    H3B 0.2165 -0.0009 0.7877 0.033 Uiso calc R 1 . . H
    C4 0.3973(7) -0.0812(5) 0.8489(4) 0.0291(12) Uani d . 1 . . C
    C5 0.7514(6) 0.3768(5) 0.8887(3) 0.0239(11) Uani d . 1 . . C
    C6 0.7065(6) 0.3980(5) 0.8007(3) 0.0225(11) Uani d . 1 . . C
    H6A 0.7064 0.4876 0.7917 0.027 Uiso calc R 1 . . H
    H6B 0.7849 0.3710 0.7691 0.027 Uiso calc R 1 . . H
    C7 0.3182(6) 0.3056(5) 0.8683(3) 0.0237(11) Uani d . 1 . . C
    C8 0.4144(7) 0.3867(5) 0.8099(3) 0.0241(11) Uani d . 1 . . C
    H8A 0.3397 0.4054 0.7658 0.029 Uiso calc R 1 . . H
    H8B 0.4685 0.4668 0.8358 0.029 Uiso calc R 1 . . H
    C9 0.4961(7) 0.2826(5) 0.6930(3) 0.0242(11) Uani d . 1 . . C
    H9A 0.5912 0.2661 0.6694 0.029 Uiso calc R 1 . . H
    H9B 0.4541 0.3496 0.6640 0.029 Uiso calc R 1 . . H
    C10 0.3660(7) 0.1628(5) 0.6905(3) 0.0272(12) Uani d . 1 . . C
    H10A 0.2671 0.1817 0.7093 0.033 Uiso calc R 1 . . H
    H10B 0.3396 0.1291 0.6364 0.033 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
    Mo1 Mo2 . 3.2217(9) yes
    Mo1 Mo4 2_566 3.2846(8) yes
    Mo1 Mo3 2_566 3.4126(9) yes
    Mo1 Mo2 2_566 3.4972(7) yes
    Mo2 Mo3 . 3.2207(8) yes
    Mo2 Mo4 . 3.4307(9) yes
    Mo1 Ot8 . 1.692(4) yes
    Mo1 Ot7 . 1.708(4) yes
    Mo1 Ob6 2_566 1.911(4) yes
    Mo1 Oc2 . 1.999(3) yes
    Mo1 Of1 2_566 2.307(3) yes
    Mo1 Oc3 2_566 2.348(3) yes
    Mo2 Ot9 . 1.693(3) yes
    Mo2 Ob4 . 1.742(3) yes
    Mo2 Oc3 . 1.939(3) yes
    Mo2 Oc2 . 1.962(3) yes
    Mo2 Of1 2_566 2.187(3) yes
    Mo2 Of1 . 2.323(3) yes
    Mo3 Ot10 . 1.690(4) yes
    Mo3 Ot11 . 1.711(4) yes
    Mo3 Ob5 2_566 1.904(4) yes
    Mo3 Oc3 . 2.004(3) yes
    Mo3 Oc2 2_566 2.296(3) yes
    Mo3 Of1 2_566 2.309(3) yes
    Mo3 Mo4 2_566 3.2522(9) yes
    Mo3 K1 1_445 4.0375(15) ?
    Mo4 Ot13 . 1.698(4) yes
    Mo4 Ot12 . 1.716(4) yes
    Mo4 Ob6 . 1.926(4) yes
    Mo4 Ob5 . 1.929(3) yes
    Mo4 Ob4 . 2.265(3) yes
    Mo4 Of1 . 2.472(3) yes
    Mo4 K1 2_676 4.0553(15) ?
    Co1 O15 . 1.882(4) yes
    Co1 O14 . 1.894(4) yes
    Co1 O17 . 1.915(4) yes
    Co1 O16 . 1.917(4) yes
    Co1 N1 . 1.922(4) yes
    Co1 N2 . 1.931(4) yes
    Co2 OW1 2 2.062(4) ?
    Co2 OW1 . 2.062(4) yes
    Co2 Ow3 2 2.082(4) ?
    Co2 Ow3 . 2.082(4) yes
    Co2 Ow2 2 2.141(4) ?
    Co2 Ow2 . 2.141(4) yes
    K1 O19 1_565 2.704(4) ?
    K1 Ot11 2_666 2.792(4) ?
    K1 Ot9 2_666 2.806(4) ?
    K1 Ot7 2_666 2.819(4) ?
    K1 Ot13 . 2.936(4) ?
    K1 Ot12 1_655 2.966(4) ?
    K1 Ot12 2_676 2.970(4) ?
    K1 Ot11 1_665 3.011(4) ?
    K1 K1 2_776 3.809(3) ?
    K2 O21 1_455 2.652(4) ?
    K2 O20 1_565 2.686(5) ?
    K2 Ot8 2_566 2.825(4) ?
    K2 O21 2_667 2.837(4) ?
    K2 O18 . 2.997(4) ?
    K2 Ow4 2_566 3.008(7) ?
    K2 Ow2 1_566 3.167(5) ?
    K2 O17 2_667 3.338(4) ?
    K2 C5 2_667 3.462(6) ?
    K2 K2 2_567 4.426(3) ?
    O14 C7 . 1.300(6) ?
    O15 C2 . 1.292(7) ?
    O16 C4 . 1.298(7) ?
    O17 C5 . 1.295(6) ?
    O18 C7 . 1.216(7) ?
    O19 C2 . 1.222(6) ?
    O20 C4 . 1.224(7) ?
    O21 C5 . 1.221(6) ?
    N1 C3 . 1.484(7) ?
    N1 C10 . 1.495(6) ?
    N1 C1 . 1.509(7) ?
    N2 C6 . 1.483(6) ?
    N2 C9 . 1.495(6) ?
    N2 C8 . 1.507(6) ?
    C1 C2 . 1.496(8) ?
    C3 C4 . 1.518(8) ?
    C5 C6 . 1.526(7) ?
    C5 K2 2_667 3.462(6) ?
    C7 C8 . 1.512(7) ?
    C9 C10 . 1.514(8) ?
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
    Mo3 Mo2 Mo1 . . 90.155(17) ?
    Mo3 Mo2 Mo4 . . 117.482(19) ?
    Mo1 Mo2 Mo4 . . 116.957(19) ?
    Mo2 Mo1 Mo2 . 2_566 63.980(17) ?
    Mo4 Mo1 Mo2 2_566 2_566 60.681(17) ?
    Mo3 Mo1 Mo2 2_566 2_566 55.547(15) ?
    Mo2 Mo3 Mo4 . 2_566 90.967(17) ?
    Ot8 Mo1 Ot7 . . 105.50(19) ?
    Ot8 Mo1 Ob6 . 2_566 100.78(18) ?
    Ot7 Mo1 Ob6 . 2_566 100.91(17) ?
    Ot8 Mo1 Oc2 . . 100.33(17) ?
    Ot7 Mo1 Oc2 . . 97.42(16) ?
    Ob6 Mo1 Oc2 2_566 . 147.08(14) ?
    Ot8 Mo1 Of1 . 2_566 160.84(16) ?
    Ot7 Mo1 Of1 . 2_566 93.51(15) ?
    Ob6 Mo1 Of1 2_566 2_566 77.44(13) ?
    Oc2 Mo1 Of1 . 2_566 74.34(12) ?
    Ot8 Mo1 Oc3 . 2_566 89.37(16) ?
    Ot7 Mo1 Oc3 . 2_566 163.04(15) ?
    Ob6 Mo1 Oc3 2_566 2_566 83.87(13) ?
    Oc2 Mo1 Oc3 . 2_566 71.40(12) ?
    Of1 Mo1 Oc3 2_566 2_566 71.47(11) ?
    Ot9 Mo2 Ob4 . . 106.12(17) ?
    Ot9 Mo2 Oc3 . . 101.76(16) ?
    Ob4 Mo2 Oc3 . . 98.38(15) ?
    Ot9 Mo2 Oc2 . . 99.12(16) ?
    Ob4 Mo2 Oc2 . . 96.42(15) ?
    Oc3 Mo2 Oc2 . . 149.85(14) ?
    Ot9 Mo2 Of1 . 2_566 96.26(15) ?
    Ob4 Mo2 Of1 . 2_566 157.54(14) ?
    Oc3 Mo2 Of1 . 2_566 78.46(13) ?
    Oc2 Mo2 Of1 . 2_566 77.85(13) ?
    Ot9 Mo2 Of1 . . 171.54(15) ?
    Ob4 Mo2 Of1 . . 82.08(14) ?
    Oc3 Mo2 Of1 . . 78.71(13) ?
    Oc2 Mo2 Of1 . . 77.51(12) ?
    Of1 Mo2 Of1 2_566 . 75.49(13) ?
    Ot10 Mo3 Ot11 . . 105.61(18) ?
    Ot10 Mo3 Ob5 . 2_566 102.86(17) ?
    Ot11 Mo3 Ob5 . 2_566 98.96(16) ?
    Ot10 Mo3 Oc3 . . 97.82(16) ?
    Ot11 Mo3 Oc3 . . 97.93(16) ?
    Ob5 Mo3 Oc3 2_566 . 148.57(14) ?
    Ot10 Mo3 Oc2 . 2_566 90.00(15) ?
    Ot11 Mo3 Oc2 . 2_566 162.87(15) ?
    Ob5 Mo3 Oc2 2_566 2_566 84.02(13) ?
    Oc3 Mo3 Oc2 . 2_566 72.48(13) ?
    Ot10 Mo3 Of1 . 2_566 161.46(15) ?
    Ot11 Mo3 Of1 . 2_566 92.24(15) ?
    Ob5 Mo3 Of1 2_566 2_566 78.72(13) ?
    Oc3 Mo3 Of1 . 2_566 74.32(12) ?
    Oc2 Mo3 Of1 2_566 2_566 71.70(11) ?
    Ot13 Mo4 Ot12 . . 105.31(19) ?
    Ot13 Mo4 Ob6 . . 103.30(17) ?
    Ot12 Mo4 Ob6 . . 97.42(17) ?
    Ot13 Mo4 Ob5 . . 103.44(18) ?
    Ot12 Mo4 Ob5 . . 97.23(17) ?
    Ob6 Mo4 Ob5 . . 144.74(15) ?
    Ot13 Mo4 Ob4 . . 92.03(16) ?
    Ot12 Mo4 Ob4 . . 162.65(16) ?
    Ob6 Mo4 Ob4 . . 78.77(14) ?
    Ob5 Mo4 Ob4 . . 77.72(14) ?
    Ot13 Mo4 Of1 . . 161.47(15) ?
    Ot12 Mo4 Of1 . . 93.21(15) ?
    Ob6 Mo4 Of1 . . 73.11(13) ?
    Ob5 Mo4 Of1 . . 74.21(13) ?
    Ob4 Mo4 Of1 . . 69.45(11) ?
    O15 Co1 O14 . . 176.73(16) ?
    O15 Co1 O17 . . 87.18(17) ?
    O14 Co1 O17 . . 90.62(17) ?
    O15 Co1 O16 . . 89.68(16) ?
    O14 Co1 O16 . . 88.40(16) ?
    O17 Co1 O16 . . 101.64(15) ?
    O15 Co1 N1 . . 87.66(17) ?
    O14 Co1 N1 . . 94.77(18) ?
    O17 Co1 N1 . . 172.28(18) ?
    O16 Co1 N1 . . 84.07(17) ?
    O15 Co1 N2 . . 95.47(17) ?
    O14 Co1 N2 . . 86.71(17) ?
    O17 Co1 N2 . . 84.32(17) ?
    O16 Co1 N2 . . 172.33(17) ?
    N1 Co1 N2 . . 90.46(18) ?
    OW1 Co2 OW1 2 . 180.0 ?
    OW1 Co2 Ow3 2 2 90.81(17) ?
    OW1 Co2 Ow3 . 2 89.19(17) ?
    OW1 Co2 Ow3 2 . 89.19(17) ?
    OW1 Co2 Ow3 . . 90.81(17) ?
    Ow3 Co2 Ow3 2 . 180.0 ?
    OW1 Co2 Ow2 2 2 91.48(17) ?
    OW1 Co2 Ow2 . 2 88.52(17) ?
    Ow3 Co2 Ow2 2 2 89.27(18) ?
    Ow3 Co2 Ow2 . 2 90.73(18) ?
    OW1 Co2 Ow2 2 . 88.52(17) ?
    C3 N1 C10 . . 117.4(4) ?
    C3 N1 C1 . . 110.4(4) ?
    C10 N1 C1 . . 110.8(4) ?
    C3 N1 Co1 . . 104.6(3) ?
    C10 N1 Co1 . . 104.9(3) ?
    C1 N1 Co1 . . 108.0(3) ?
    C6 N2 C9 . . 117.0(4) ?
    C6 N2 C8 . . 109.6(4) ?
    C9 N2 C8 . . 111.4(4) ?
    C6 N2 Co1 . . 104.1(3) ?
    C9 N2 Co1 . . 105.7(3) ?
    C8 N2 Co1 . . 108.5(3) ?
    C2 C1 N1 . . 111.9(4) ?
    O19 C2 O15 . . 124.1(5) ?
    O19 C2 C1 . . 120.1(5) ?
    O15 C2 C1 . . 115.8(5) ?
    N1 C3 C4 . . 106.8(4) ?
    O20 C4 O16 . . 123.9(6) ?
    O20 C4 C3 . . 121.4(5) ?
    O16 C4 C3 . . 114.6(5) ?
    O21 C5 O17 . . 123.3(5) ?
    O21 C5 C6 . . 120.9(5) ?
    O17 C5 C6 . . 115.8(4) ?
    N2 C6 C5 . . 106.9(4) ?
    O18 C7 O14 . . 124.5(5) ?
    O18 C7 C8 . . 121.0(5) ?
    O14 C7 C8 . . 114.6(4) ?
    N2 C8 C7 . . 111.9(4) ?
    N2 C9 C10 . . 106.7(4) ?
    N1 C10 C9 . . 107.9(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
    _geom_hbond_publ_flag
    OW1 ? O16 2_656 ? ? 2.726(5) ? yes
    OW1 ? O14 1_554 ? ? 2.745(5) ? yes
    OW2 ? O18 2_556 ? ? 2.805(6) ? yes
    OW2 ? O17 2_656 ? ? 2.899(5) ? yes
    OW3 ? OW4 . ? ? 2.677(7) ? yes
    OW3 ? O19 2_656 ? ? 2.918(6) ? yes
    OW4 ? OW5 . ? ? 2.935(8) ? yes
    OW4 ? OW6 . ? ? 2.970(11) ? yes
    OW5 ? OB6 2_666 ? ? 2.832(6) ? yes
    OW6 ? O20 2_656 ? ? 2.862(8) ? yes
    OW6 ? O18 1_554 ? ? 3.188(8) ? yes
