##############################################################################
###                                                                        ###
###        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      #
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# 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 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     'SHELXL97'
_journal_date_recd_electronic     2010-02-28
_journal_date_accepted     2010-03-17
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      4
_journal_page_first     m443
_journal_page_last     m444
_journal_paper_category     QM
_journal_coeditor_code     WM2312
_publ_contact_author_name     'Hongsheng Liu'
_publ_contact_author_address
;
School of Chemistry and Chemical Engineering
Daqing NormalUniversity
Daqing 163712
P.R.China
;
_publ_contact_author_email     liuhsdqnu@yahoo.cn
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Poly[bis{3,3'-[(biphenyl-4,4'-diyl)dimethylene]diimidazol-1-ium}
γ-octamolybdate(VI)]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Hongsheng Liu' .
;
School of Chemistry and Chemical Engineering
Daqing Normal University
Daqing 163712
People's Republic of China
;
    'Lianjiang Su' .
;
School of Chemistry and Chemical Engineering
Daqing Normal University
Daqing 163712
People's Republic of China
;
    'Limin Wang' .
;
School of Chemistry and Chemical Engineering
Daqing Normal University
Daqing 163712
People's Republic of China
;
    'Weihong Li' .
;
School of Chemistry and Chemical Engineering
Daqing Normal University
Daqing 163712
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[bis{3,3'-[(biphenyl-4,4'-diyl)dimethylene]diimidazol-1-ium}
γ-octamolybdate(VI)]
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C20 H20 N4 2+), Mo8 O26 4-'
_chemical_formula_sum     'C40 H40 Mo8 N8 O26'
_chemical_formula_iupac     '(C20 H20 N4)2 [Mo8 O26]'
_chemical_formula_weight     1816.32
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     9.6460(4)
_cell_length_b     17.3370(6)
_cell_length_c     16.6620(6)
_cell_angle_alpha     90.00
_cell_angle_beta     106.1450(10)
_cell_angle_gamma     90.00
_cell_volume     2676.54(17)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     139
_cell_measurement_theta_min     1.73
_cell_measurement_theta_max     28.32
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.27
_exptl_crystal_size_min     0.23
_exptl_crystal_density_diffrn     2.254
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1760
_exptl_absorpt_coefficient_mu     1.904
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.559
_exptl_absorpt_correction_T_max     0.616
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(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     'Bruker APEX CCD area-detector'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     16209
_diffrn_reflns_av_R_equivalents     0.0199
_diffrn_reflns_av_sigmaI/netI     0.0271
_diffrn_reflns_theta_min     1.73
_diffrn_reflns_theta_max     28.32
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.960
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -23
_diffrn_reflns_limit_k_max     23
_diffrn_reflns_limit_l_min     -21
_diffrn_reflns_limit_l_max     21
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_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     6405
_reflns_number_gt     5716
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0252
_refine_ls_R_factor_gt     0.0212
_refine_ls_wR_factor_gt     0.0488
_refine_ls_wR_factor_ref     0.0505
_refine_ls_goodness_of_fit_ref     1.034
_refine_ls_restrained_S_all     1.034
_refine_ls_number_reflns     6405
_refine_ls_number_parameters     378
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0254P)²+0.0270P] 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     1.012
_refine_diff_density_min     -0.566
_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
    'C' 'C' 0.0033 0.0016
                         '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'
    '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'
    'Mo' 'Mo' -1.6832 0.6857
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1997)'
_computing_cell_refinement     'SAINT (Bruker, 1997)'
_computing_data_reduction     'SAINT (Bruker, 1997)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Crystal Impact, 2008)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
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_disorder_assembly
    _atom_site_disorder_group
    Mo Mo3 0.589310(17) 0.411089(9) 0.498376(10) 0.02082(5) Uani d . 1 . .
    Mo Mo1 0.363467(17) 0.472925(10) 0.320138(10) 0.02348(5) Uani d . 1 . .
    Mo Mo2 0.172190(17) 0.433192(10) 0.449319(11) 0.02298(5) Uani d . 1 . .
    Mo Mo4 0.773555(17) 0.457531(10) 0.370756(11) 0.02573(5) Uani d . 1 . .
    C C8 0.1996(3) 0.51860(14) 0.97308(16) 0.0430(6) Uani d . 1 . .
    O O11 0.20748(15) 0.42795(8) 0.55905(9) 0.0297(3) Uani d . 1 . .
    O O7 0.56742(16) 0.31831(8) 0.46558(10) 0.0361(4) Uani d . 1 . .
    O O8 0.60243(15) 0.40726(8) 0.60437(9) 0.0287(3) Uani d . 1 . .
    C C14 0.4967(3) 0.33842(16) 1.08281(18) 0.0495(7) Uani d . 1 . .
    O O9 0.39012(13) 0.45144(8) 0.45911(8) 0.0226(3) Uani d . 1 . .
    O O2 0.34754(16) 0.38200(9) 0.28046(10) 0.0388(4) Uani d . 1 . .
    O O4 0.74877(17) 0.51414(10) 0.28339(10) 0.0410(4) Uani d . 1 . .
    C C7 0.1760(3) 0.57956(18) 1.02188(17) 0.0569(8) Uani d . 1 . .
    H H7 0.2222 0.5799 1.0789 0.068 Uiso calc R 1 . .
    O O10 0.17148(18) 0.33876(9) 0.42508(11) 0.0420(4) Uani d . 1 . .
    O O5 0.76131(17) 0.36631(10) 0.33422(11) 0.0441(4) Uani d . 1 . .
    C C17 0.6025(3) 0.27601(17) 1.1218(2) 0.0643(9) Uani d . 1 . .
    H H17A 0.6299 0.2481 1.0781 0.077 Uiso calc R 1 . .
    H H17B 0.6888 0.2995 1.1578 0.077 Uiso calc R 1 . .
    O O6 0.77906(14) 0.43579(8) 0.50051(9) 0.0251(3) Uani d . 1 . .
    C C11 0.3006(3) 0.45522(15) 1.01032(16) 0.0420(6) Uani d . 1 . .
    O O12 -0.01976(15) 0.46101(10) 0.41738(10) 0.0375(4) Uani d . 1 . .
    O O13 0.18052(14) 0.48333(8) 0.34039(9) 0.0264(3) Uani d . 1 . .
    O O3 0.57176(14) 0.46661(8) 0.37908(9) 0.0253(3) Uani d . 1 . .
    N N2 -0.0262(2) 0.75613(12) 0.81224(14) 0.0502(6) Uani d . 1 . .
    C C19 0.4540(3) 0.17163(17) 1.2659(2) 0.0614(8) Uani d . 1 . .
    H H19 0.4247 0.1639 1.3139 0.074 Uiso calc R 1 . .
    C C18 0.4929(3) 0.15197(14) 1.14441(19) 0.0488(7) Uani d . 1 . .
    H H18 0.4954 0.1293 1.0942 0.059 Uiso calc R 1 . .
    C C12 0.4210(3) 0.46984(15) 1.07717(16) 0.0471(6) Uani d . 1 . .
    H H12 0.4371 0.5196 1.0985 0.057 Uiso calc R 1 . .
    N N3 0.5424(2) 0.22120(11) 1.17101(14) 0.0443(5) Uani d . 1 . .
    C C10 0.0366(3) 0.57963(16) 0.85391(17) 0.0501(7) Uani d . 1 . .
    H H10 -0.0108 0.5790 0.7971 0.060 Uiso calc R 1 . .
    C C20 0.5186(3) 0.23459(16) 1.24635(19) 0.0596(8) Uani d . 1 . .
    H H20 0.5426 0.2791 1.2784 0.071 Uiso calc R 1 . .
    C C6 0.0857(3) 0.63925(18) 0.98732(18) 0.0605(8) Uani d . 1 . .
    H H6 0.0726 0.6796 1.0213 0.073 Uiso calc R 1 . .
    N N1 0.1007(3) 0.84206(16) 0.7726(3) 0.0811(9) Uani d D 1 . .
    C C16 0.2814(3) 0.37990(17) 0.9806(2) 0.0592(7) Uani d . 1 . .
    H H16 0.2019 0.3682 0.9360 0.071 Uiso calc R 1 . .
    C C2 0.0738(3) 0.81019(17) 0.8382(2) 0.0602(8) Uani d . 1 . .
    H H2 0.1175 0.8233 0.8936 0.072 Uiso calc R 1 . .
    C C4 -0.0864(3) 0.70583(17) 0.86535(18) 0.0559(7) Uani d . 1 . .
    H H4A -0.1776 0.6847 0.8322 0.067 Uiso calc R 1 . .
    H H4B -0.1054 0.7363 0.9100 0.067 Uiso calc R 1 . .
    C C15 0.3770(3) 0.32231(17) 1.0156(2) 0.0640(8) Uani d . 1 . .
    H H15 0.3619 0.2724 0.9944 0.077 Uiso calc R 1 . .
    N N4 0.4398(2) 0.12085(13) 1.20108(16) 0.0506(6) Uani d D 1 . .
    C C3 -0.0639(4) 0.7547(2) 0.7282(2) 0.0794(10) Uani d . 1 . .
    H H3 -0.1323 0.7225 0.6938 0.095 Uiso calc R 1 . .
    C C5 0.0136(3) 0.64072(15) 0.90269(17) 0.0473(6) Uani d . 1 . .
    O O1 0.35190(17) 0.53203(10) 0.23743(10) 0.0406(4) Uani d . 1 . .
    C C13 0.5162(3) 0.41255(16) 1.11222(17) 0.0496(6) Uani d . 1 . .
    H H13 0.5957 0.4242 1.1569 0.059 Uiso calc R 1 . .
    C C9 0.1282(3) 0.52027(15) 0.88812(17) 0.0493(6) Uani d . 1 . .
    H H9 0.1428 0.4805 0.8539 0.059 Uiso calc R 1 . .
    C C1 0.0152(5) 0.8082(2) 0.7031(3) 0.0932(12) Uani d . 1 . .
    H H1 0.0120 0.8199 0.6482 0.112 Uiso calc R 1 . .
    H H4N 0.396(3) 0.0737(9) 1.1971(17) 0.057(8) Uiso d D 1 . .
    H H1N 0.163(3) 0.8830(14) 0.777(2) 0.102(14) Uiso d D 1 . .
_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
    Mo3 O7 . 1.6929(15) y
    Mo3 O8 . 1.7365(14) y
    Mo3 O6 . 1.8705(13) y
    Mo3 O9 . 1.9774(13) y
    Mo3 O3 . 2.1723(14) y
    Mo3 O9 3_666 2.4785(13) y
    Mo1 O1 . 1.6958(16) y
    Mo1 O2 . 1.6996(15) y
    Mo1 O13 . 1.8952(13) y
    Mo1 O3 . 1.9789(13) y
    Mo1 O9 . 2.2882(14) y
    Mo1 O8 3_666 2.4032(14) y
    Mo2 O10 . 1.6858(15) y
    Mo2 O11 . 1.7665(15) y
    Mo2 O12 . 1.8428(14) y
    Mo2 O13 . 2.0340(14) y
    Mo2 O9 . 2.0869(12) y
    Mo2 O6 3_666 2.4210(14) y
    Mo4 O5 . 1.6870(16) y
    Mo4 O4 . 1.7163(16) y
    Mo4 O12 1_655 1.9289(14) y
    Mo4 O3 . 1.9958(13) y
    Mo4 O6 . 2.1806(14) y
    Mo4 O11 3_666 2.2857(15) y
    C8 C7 . 1.390(3) ?
    C8 C9 . 1.392(4) ?
    C8 C11 . 1.485(4) ?
    O11 Mo4 3_666 2.2857(15) ?
    O8 Mo1 3_666 2.4032(14) ?
    C14 C13 . 1.370(4) ?
    C14 C15 . 1.396(4) ?
    C14 C17 . 1.505(4) ?
    O9 Mo3 3_666 2.4785(13) ?
    C7 C6 . 1.372(4) ?
    C7 H7 . 0.9300 ?
    C17 N3 . 1.475(3) ?
    C17 H17A . 0.9700 ?
    C17 H17B . 0.9700 ?
    O6 Mo2 3_666 2.4210(14) ?
    C11 C12 . 1.390(4) ?
    C11 C16 . 1.391(4) ?
    O12 Mo4 1_455 1.9289(14) ?
    N2 C2 . 1.328(3) ?
    N2 C3 . 1.346(4) ?
    N2 C4 . 1.472(4) ?
    C19 C20 . 1.341(4) ?
    C19 N4 . 1.370(4) ?
    C19 H19 . 0.9300 ?
    C18 N4 . 1.309(4) ?
    C18 N3 . 1.322(3) ?
    C18 H18 . 0.9300 ?
    C12 C13 . 1.369(4) ?
    C12 H12 . 0.9300 ?
    N3 C20 . 1.357(3) ?
    C10 C9 . 1.373(4) ?
    C10 C5 . 1.390(4) ?
    C10 H10 . 0.9300 ?
    C20 H20 . 0.9300 ?
    C6 C5 . 1.388(4) ?
    C6 H6 . 0.9300 ?
    N1 C2 . 1.314(4) ?
    N1 C1 . 1.354(5) ?
    N1 H1N . 0.92(3) ?
    C16 C15 . 1.374(4) ?
    C16 H16 . 0.9300 ?
    C2 H2 . 0.9300 ?
    C4 C5 . 1.503(4) ?
    C4 H4A . 0.9700 ?
    C4 H4B . 0.9700 ?
    C15 H15 . 0.9300 ?
    N4 H4N . 0.92(3) ?
    C3 C1 . 1.339(5) ?
    C3 H3 . 0.9300 ?
    C13 H13 . 0.9300 ?
    C9 H9 . 0.9300 ?
    C1 H1 . 0.9300 ?
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
    O7 Mo3 O8 . . 105.02(7) ?
    O7 Mo3 O6 . . 104.90(7) ?
    O8 Mo3 O6 . . 101.26(6) ?
    O7 Mo3 O9 . . 101.94(7) ?
    O8 Mo3 O9 . . 98.01(6) ?
    O6 Mo3 O9 . . 141.35(6) ?
    O7 Mo3 O3 . . 98.90(7) ?
    O8 Mo3 O3 . . 155.88(6) ?
    O6 Mo3 O3 . . 75.10(6) ?
    O9 Mo3 O3 . . 73.69(5) ?
    O7 Mo3 O9 . 3_666 177.09(6) ?
    O8 Mo3 O9 . 3_666 76.63(6) ?
    O6 Mo3 O9 . 3_666 76.95(5) ?
    O9 Mo3 O9 . 3_666 75.38(5) ?
    O3 Mo3 O9 . 3_666 79.34(5) ?
    O1 Mo1 O2 . . 105.42(8) ?
    O1 Mo1 O13 . . 103.48(7) ?
    O2 Mo1 O13 . . 99.76(6) ?
    O1 Mo1 O3 . . 105.37(7) ?
    O2 Mo1 O3 . . 96.38(7) ?
    O13 Mo1 O3 . . 141.63(6) ?
    O1 Mo1 O9 . . 152.15(7) ?
    O2 Mo1 O9 . . 102.43(7) ?
    O13 Mo1 O9 . . 71.54(5) ?
    O3 Mo1 O9 . . 71.09(5) ?
    O1 Mo1 O8 . 3_666 82.62(7) ?
    O2 Mo1 O8 . 3_666 171.74(7) ?
    O13 Mo1 O8 . 3_666 79.82(5) ?
    O3 Mo1 O8 . 3_666 79.38(5) ?
    O9 Mo1 O8 . 3_666 69.54(5) ?
    O10 Mo2 O11 . . 100.65(8) ?
    O10 Mo2 O12 . . 104.37(8) ?
    O11 Mo2 O12 . . 101.62(7) ?
    O10 Mo2 O13 . . 101.52(7) ?
    O11 Mo2 O13 . . 154.35(6) ?
    O12 Mo2 O13 . . 85.20(6) ?
    O10 Mo2 O9 . . 95.90(7) ?
    O11 Mo2 O9 . . 91.54(6) ?
    O12 Mo2 O9 . . 153.16(7) ?
    O13 Mo2 O9 . . 73.51(5) ?
    O10 Mo2 O6 . 3_666 168.92(7) ?
    O11 Mo2 O6 . 3_666 74.21(6) ?
    O12 Mo2 O6 . 3_666 86.40(6) ?
    O13 Mo2 O6 . 3_666 81.67(5) ?
    O9 Mo2 O6 . 3_666 74.69(5) ?
    O5 Mo4 O4 . . 104.52(8) ?
    O5 Mo4 O12 . 1_655 97.79(7) ?
    O4 Mo4 O12 . 1_655 102.02(7) ?
    O5 Mo4 O3 . . 97.31(7) ?
    O4 Mo4 O3 . . 96.05(7) ?
    O12 Mo4 O3 1_655 . 152.67(6) ?
    O5 Mo4 O6 . . 100.12(7) ?
    O4 Mo4 O6 . . 154.02(7) ?
    O12 Mo4 O6 1_655 . 82.45(6) ?
    O3 Mo4 O6 . . 72.55(5) ?
    O5 Mo4 O11 . 3_666 170.62(7) ?
    O4 Mo4 O11 . 3_666 84.82(7) ?
    O12 Mo4 O11 1_655 3_666 80.80(6) ?
    O3 Mo4 O11 . 3_666 80.61(5) ?
    O6 Mo4 O11 . 3_666 70.51(5) ?
    C7 C8 C9 . . 117.6(2) ?
    C7 C8 C11 . . 120.9(2) ?
    C9 C8 C11 . . 121.5(2) ?
    Mo2 O11 Mo4 . 3_666 116.73(7) ?
    Mo3 O8 Mo1 . 3_666 117.38(7) ?
    C13 C14 C15 . . 118.4(3) ?
    C13 C14 C17 . . 120.7(3) ?
    C15 C14 C17 . . 120.9(3) ?
    Mo3 O9 Mo2 . . 146.85(7) ?
    Mo3 O9 Mo1 . . 102.58(5) ?
    Mo2 O9 Mo1 . . 96.79(5) ?
    Mo3 O9 Mo3 . 3_666 104.62(5) ?
    Mo2 O9 Mo3 . 3_666 99.61(5) ?
    Mo1 O9 Mo3 . 3_666 96.33(5) ?
    C6 C7 C8 . . 121.1(3) ?
    C6 C7 H7 . . 119.5 ?
    C8 C7 H7 . . 119.5 ?
    N3 C17 C14 . . 112.3(2) ?
    N3 C17 H17A . . 109.1 ?
    C14 C17 H17A . . 109.1 ?
    N3 C17 H17B . . 109.1 ?
    C14 C17 H17B . . 109.1 ?
    H17A C17 H17B . . 107.9 ?
    Mo3 O6 Mo4 . . 105.48(6) ?
    Mo3 O6 Mo2 . 3_666 108.45(6) ?
    Mo4 O6 Mo2 . 3_666 97.41(5) ?
    C12 C11 C16 . . 117.1(3) ?
    C12 C11 C8 . . 120.3(2) ?
    C16 C11 C8 . . 122.6(3) ?
    Mo2 O12 Mo4 . 1_455 162.00(10) ?
    Mo1 O13 Mo2 . . 112.83(7) ?
    Mo1 O3 Mo4 . . 147.69(8) ?
    Mo1 O3 Mo3 . . 106.78(6) ?
    Mo4 O3 Mo3 . . 101.50(6) ?
    C2 N2 C3 . . 108.3(3) ?
    C2 N2 C4 . . 126.5(3) ?
    C3 N2 C4 . . 125.3(3) ?
    C20 C19 N4 . . 106.5(3) ?
    C20 C19 H19 . . 126.8 ?
    N4 C19 H19 . . 126.8 ?
    N4 C18 N3 . . 108.0(2) ?
    N4 C18 H18 . . 126.0 ?
    N3 C18 H18 . . 126.0 ?
    C13 C12 C11 . . 121.4(2) ?
    C13 C12 H12 . . 119.3 ?
    C11 C12 H12 . . 119.3 ?
    C18 N3 C20 . . 109.1(2) ?
    C18 N3 C17 . . 124.0(3) ?
    C20 N3 C17 . . 126.7(2) ?
    C9 C10 C5 . . 121.2(2) ?
    C9 C10 H10 . . 119.4 ?
    C5 C10 H10 . . 119.4 ?
    C19 C20 N3 . . 107.1(3) ?
    C19 C20 H20 . . 126.4 ?
    N3 C20 H20 . . 126.4 ?
    C7 C6 C5 . . 121.4(3) ?
    C7 C6 H6 . . 119.3 ?
    C5 C6 H6 . . 119.3 ?
    C2 N1 C1 . . 108.3(3) ?
    C2 N1 H1N . . 123(3) ?
    C1 N1 H1N . . 129(3) ?
    C15 C16 C11 . . 121.6(3) ?
    C15 C16 H16 . . 119.2 ?
    C11 C16 H16 . . 119.2 ?
    N1 C2 N2 . . 108.6(3) ?
    N1 C2 H2 . . 125.7 ?
    N2 C2 H2 . . 125.7 ?
    N2 C4 C5 . . 112.3(2) ?
    N2 C4 H4A . . 109.2 ?
    C5 C4 H4A . . 109.2 ?
    N2 C4 H4B . . 109.2 ?
    C5 C4 H4B . . 109.2 ?
    H4A C4 H4B . . 107.9 ?
    C16 C15 C14 . . 120.2(3) ?
    C16 C15 H15 . . 119.9 ?
    C14 C15 H15 . . 119.9 ?
    C18 N4 C19 . . 109.3(2) ?
    C18 N4 H4N . . 125.6(17) ?
    C19 N4 H4N . . 125.0(17) ?
    C1 C3 N2 . . 107.4(3) ?
    C1 C3 H3 . . 126.3 ?
    N2 C3 H3 . . 126.3 ?
    C6 C5 C10 . . 117.6(3) ?
    C6 C5 C4 . . 121.1(2) ?
    C10 C5 C4 . . 121.3(2) ?
    C12 C13 C14 . . 121.3(3) ?
    C12 C13 H13 . . 119.4 ?
    C14 C13 H13 . . 119.4 ?
    C10 C9 C8 . . 121.2(2) ?
    C10 C9 H9 . . 119.4 ?
    C8 C9 H9 . . 119.4 ?
    C3 C1 N1 . . 107.4(4) ?
    C3 C1 H1 . . 126.3 ?
    N1 C1 H1 . . 126.3 ?
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_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O10 Mo2 O11 Mo4 . . . 3_666 178.62(8) ?
    O12 Mo2 O11 Mo4 . . . 3_666 -74.14(8) ?
    O13 Mo2 O11 Mo4 . . . 3_666 29.20(17) ?
    O9 Mo2 O11 Mo4 . . . 3_666 82.32(7) ?
    O6 Mo2 O11 Mo4 3_666 . . 3_666 8.70(5) ?
    O7 Mo3 O8 Mo1 . . . 3_666 179.62(7) ?
    O6 Mo3 O8 Mo1 . . . 3_666 70.66(8) ?
    O9 Mo3 O8 Mo1 . . . 3_666 -75.66(7) ?
    O3 Mo3 O8 Mo1 . . . 3_666 -7.98(18) ?
    O9 Mo3 O8 Mo1 3_666 . . 3_666 -2.85(6) ?
    O7 Mo3 O9 Mo2 . . . . 45.50(14) ?
    O8 Mo3 O9 Mo2 . . . . -61.79(14) ?
    O6 Mo3 O9 Mo2 . . . . 178.76(10) ?
    O3 Mo3 O9 Mo2 . . . . 141.41(14) ?
    O9 Mo3 O9 Mo2 3_666 . . . -135.65(16) ?
    O7 Mo3 O9 Mo1 . . . . -78.78(7) ?
    O8 Mo3 O9 Mo1 . . . . 173.93(6) ?
    O6 Mo3 O9 Mo1 . . . . 54.48(11) ?
    O3 Mo3 O9 Mo1 . . . . 17.13(5) ?
    O9 Mo3 O9 Mo1 3_666 . . . 100.07(6) ?
    O7 Mo3 O9 Mo3 . . . 3_666 -178.85(6) ?
    O8 Mo3 O9 Mo3 . . . 3_666 73.85(6) ?
    O6 Mo3 O9 Mo3 . . . 3_666 -45.59(11) ?
    O3 Mo3 O9 Mo3 . . . 3_666 -82.95(6) ?
    O9 Mo3 O9 Mo3 3_666 . . 3_666 0.0 ?
    O10 Mo2 O9 Mo3 . . . . -40.83(14) ?
    O11 Mo2 O9 Mo3 . . . . 60.04(13) ?
    O12 Mo2 O9 Mo3 . . . . 179.98(11) ?
    O13 Mo2 O9 Mo3 . . . . -141.13(14) ?
    O6 Mo2 O9 Mo3 3_666 . . . 133.21(14) ?
    O10 Mo2 O9 Mo1 . . . . 84.87(7) ?
    O11 Mo2 O9 Mo1 . . . . -174.26(6) ?
    O12 Mo2 O9 Mo1 . . . . -54.32(15) ?
    O13 Mo2 O9 Mo1 . . . . -15.43(5) ?
    O6 Mo2 O9 Mo1 3_666 . . . -101.10(6) ?
    O10 Mo2 O9 Mo3 . . . 3_666 -177.51(7) ?
    O11 Mo2 O9 Mo3 . . . 3_666 -76.64(6) ?
    O12 Mo2 O9 Mo3 . . . 3_666 43.30(15) ?
    O13 Mo2 O9 Mo3 . . . 3_666 82.19(6) ?
    O6 Mo2 O9 Mo3 3_666 . . 3_666 -3.47(4) ?
    O1 Mo1 O9 Mo3 . . . . -106.35(13) ?
    O2 Mo1 O9 Mo3 . . . . 73.42(7) ?
    O13 Mo1 O9 Mo3 . . . . 169.71(7) ?
    O3 Mo1 O9 Mo3 . . . . -19.15(6) ?
    O8 Mo1 O9 Mo3 3_666 . . . -104.55(6) ?
    O1 Mo1 O9 Mo2 . . . . 100.72(13) ?
    O2 Mo1 O9 Mo2 . . . . -79.51(7) ?
    O13 Mo1 O9 Mo2 . . . . 16.78(5) ?
    O3 Mo1 O9 Mo2 . . . . -172.08(7) ?
    O8 Mo1 O9 Mo2 3_666 . . . 102.52(6) ?
    O1 Mo1 O9 Mo3 . . . 3_666 0.21(15) ?
    O2 Mo1 O9 Mo3 . . . 3_666 179.98(6) ?
    O13 Mo1 O9 Mo3 . . . 3_666 -83.73(6) ?
    O3 Mo1 O9 Mo3 . . . 3_666 87.41(5) ?
    O8 Mo1 O9 Mo3 3_666 . . 3_666 2.01(4) ?
    C9 C8 C7 C6 . . . . -0.1(4) ?
    C11 C8 C7 C6 . . . . 178.2(3) ?
    C13 C14 C17 N3 . . . . 108.2(3) ?
    C15 C14 C17 N3 . . . . -72.2(4) ?
    O7 Mo3 O6 Mo4 . . . . 78.17(8) ?
    O8 Mo3 O6 Mo4 . . . . -172.77(6) ?
    O9 Mo3 O6 Mo4 . . . . -54.32(11) ?
    O3 Mo3 O6 Mo4 . . . . -17.26(5) ?
    O9 Mo3 O6 Mo4 3_666 . . . -99.52(6) ?
    O7 Mo3 O6 Mo2 . . . 3_666 -178.32(7) ?
    O8 Mo3 O6 Mo2 . . . 3_666 -69.27(7) ?
    O9 Mo3 O6 Mo2 . . . 3_666 49.18(12) ?
    O3 Mo3 O6 Mo2 . . . 3_666 86.24(6) ?
    O9 Mo3 O6 Mo2 3_666 . . 3_666 3.98(5) ?
    O5 Mo4 O6 Mo3 . . . . -75.45(8) ?
    O4 Mo4 O6 Mo3 . . . . 85.95(15) ?
    O12 Mo4 O6 Mo3 1_655 . . . -172.07(8) ?
    O3 Mo4 O6 Mo3 . . . . 19.10(6) ?
    O11 Mo4 O6 Mo3 3_666 . . . 105.07(7) ?
    O5 Mo4 O6 Mo2 . . . 3_666 173.01(6) ?
    O4 Mo4 O6 Mo2 . . . 3_666 -25.59(16) ?
    O12 Mo4 O6 Mo2 1_655 . . 3_666 76.39(6) ?
    O3 Mo4 O6 Mo2 . . . 3_666 -92.44(6) ?
    O11 Mo4 O6 Mo2 3_666 . . 3_666 -6.47(4) ?
    C7 C8 C11 C12 . . . . -31.8(4) ?
    C9 C8 C11 C12 . . . . 146.5(3) ?
    C7 C8 C11 C16 . . . . 148.8(3) ?
    C9 C8 C11 C16 . . . . -32.9(4) ?
    O10 Mo2 O12 Mo4 . . . 1_455 -5.7(3) ?
    O11 Mo2 O12 Mo4 . . . 1_455 -110.1(3) ?
    O13 Mo2 O12 Mo4 . . . 1_455 94.9(3) ?
    O9 Mo2 O12 Mo4 . . . 1_455 132.1(3) ?
    O6 Mo2 O12 Mo4 3_666 . . 1_455 176.9(3) ?
    O1 Mo1 O13 Mo2 . . . . -170.08(8) ?
    O2 Mo1 O13 Mo2 . . . . 81.34(8) ?
    O3 Mo1 O13 Mo2 . . . . -32.19(13) ?
    O9 Mo1 O13 Mo2 . . . . -18.61(6) ?
    O8 Mo1 O13 Mo2 3_666 . . . -90.29(7) ?
    O10 Mo2 O13 Mo1 . . . . -72.56(9) ?
    O11 Mo2 O13 Mo1 . . . . 76.76(15) ?
    O12 Mo2 O13 Mo1 . . . . -176.27(8) ?
    O9 Mo2 O13 Mo1 . . . . 20.25(6) ?
    O6 Mo2 O13 Mo1 3_666 . . . 96.67(7) ?
    O1 Mo1 O3 Mo4 . . . . -41.21(16) ?
    O2 Mo1 O3 Mo4 . . . . 66.75(15) ?
    O13 Mo1 O3 Mo4 . . . . -178.65(11) ?
    O9 Mo1 O3 Mo4 . . . . 167.74(16) ?
    O8 Mo1 O3 Mo4 3_666 . . . -120.42(15) ?
    O1 Mo1 O3 Mo3 . . . . 168.78(7) ?
    O2 Mo1 O3 Mo3 . . . . -83.27(8) ?
    O13 Mo1 O3 Mo3 . . . . 31.33(12) ?
    O9 Mo1 O3 Mo3 . . . . 17.72(5) ?
    O8 Mo1 O3 Mo3 3_666 . . . 89.56(6) ?
    O5 Mo4 O3 Mo1 . . . . -68.50(15) ?
    O4 Mo4 O3 Mo1 . . . . 37.03(15) ?
    O12 Mo4 O3 Mo1 1_655 . . . 168.42(12) ?
    O6 Mo4 O3 Mo1 . . . . -166.86(15) ?
    O11 Mo4 O3 Mo1 3_666 . . . 120.74(15) ?
    O5 Mo4 O3 Mo3 . . . . 82.27(8) ?
    O4 Mo4 O3 Mo3 . . . . -172.19(7) ?
    O12 Mo4 O3 Mo3 1_655 . . . -40.81(17) ?
    O6 Mo4 O3 Mo3 . . . . -16.09(5) ?
    O11 Mo4 O3 Mo3 3_666 . . . -88.48(6) ?
    O7 Mo3 O3 Mo1 . . . . 79.61(7) ?
    O8 Mo3 O3 Mo1 . . . . -92.96(14) ?
    O6 Mo3 O3 Mo1 . . . . -177.22(7) ?
    O9 Mo3 O3 Mo1 . . . . -20.31(6) ?
    O9 Mo3 O3 Mo1 3_666 . . . -98.04(6) ?
    O7 Mo3 O3 Mo4 . . . . -84.57(7) ?
    O8 Mo3 O3 Mo4 . . . . 102.86(14) ?
    O6 Mo3 O3 Mo4 . . . . 18.60(6) ?
    O9 Mo3 O3 Mo4 . . . . 175.51(7) ?
    O9 Mo3 O3 Mo4 3_666 . . . 97.78(6) ?
    C16 C11 C12 C13 . . . . -0.1(4) ?
    C8 C11 C12 C13 . . . . -179.6(2) ?
    N4 C18 N3 C20 . . . . -0.6(3) ?
    N4 C18 N3 C17 . . . . -176.1(2) ?
    C14 C17 N3 C18 . . . . 101.9(3) ?
    C14 C17 N3 C20 . . . . -72.8(4) ?
    N4 C19 C20 N3 . . . . -0.1(3) ?
    C18 N3 C20 C19 . . . . 0.4(3) ?
    C17 N3 C20 C19 . . . . 175.7(3) ?
    C8 C7 C6 C5 . . . . 0.6(5) ?
    C12 C11 C16 C15 . . . . -0.1(4) ?
    C8 C11 C16 C15 . . . . 179.4(3) ?
    C1 N1 C2 N2 . . . . 0.6(4) ?
    C3 N2 C2 N1 . . . . -0.7(3) ?
    C4 N2 C2 N1 . . . . 179.3(2) ?
    C2 N2 C4 C5 . . . . -78.1(3) ?
    C3 N2 C4 C5 . . . . 101.9(3) ?
    C11 C16 C15 C14 . . . . 0.3(5) ?
    C13 C14 C15 C16 . . . . -0.3(4) ?
    C17 C14 C15 C16 . . . . -180.0(3) ?
    N3 C18 N4 C19 . . . . 0.6(3) ?
    C20 C19 N4 C18 . . . . -0.3(3) ?
    C2 N2 C3 C1 . . . . 0.5(4) ?
    C4 N2 C3 C1 . . . . -179.4(3) ?
    C7 C6 C5 C10 . . . . -0.4(5) ?
    C7 C6 C5 C4 . . . . 179.3(3) ?
    C9 C10 C5 C6 . . . . -0.4(4) ?
    C9 C10 C5 C4 . . . . 179.9(3) ?
    N2 C4 C5 C6 . . . . 108.8(3) ?
    N2 C4 C5 C10 . . . . -71.5(3) ?
    C11 C12 C13 C14 . . . . 0.0(4) ?
    C15 C14 C13 C12 . . . . 0.2(4) ?
    C17 C14 C13 C12 . . . . 179.9(2) ?
    C5 C10 C9 C8 . . . . 0.9(4) ?
    C7 C8 C9 C10 . . . . -0.7(4) ?
    C11 C8 C9 C10 . . . . -179.0(2) ?
    N2 C3 C1 N1 . . . . -0.1(4) ?
    C2 N1 C1 C3 . . . . -0.3(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
    N1 H1N O4 4_576 0.92(3) 1.96(3) 2.854(4) 165(3)
    N4 H4N O13 2_546 0.92(3) 1.77(2) 2.658(3) 163(3)
