# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_yy

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H45 Cu Mo12 N20 O40 P, 4(O)'
_chemical_formula_sum            'C48 H53 Cu Mo12 N20 O44 P'
_chemical_formula_weight         2859.86

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           'monoclinic   '
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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'

_cell_length_a                   22.040(5)
_cell_length_b                   14.850(5)
_cell_length_c                   24.821(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 100.605(5)
_cell_angle_gamma                90.000
_cell_volume                     7985(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4915
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5488.0
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22622
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         24.75
_reflns_number_total             6843
_reflns_number_gt                5253
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
During the refinement, a highest residual peak 4.088 eA-3 is close to the Mo1 position, which is featureless, and should be due to the "series termination errors". And the restraint command 'ISOR' is used to refine the non-H atoms (Mo1 and Mo2) with ADP problems. These restraint refinement leads to a restraint value 12.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+927.4582P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6778
_refine_ls_number_parameters     593
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.2189
_refine_ls_wR_factor_gt          0.2100
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.5000 0.5782(4) 1.2500 0.0321(13) Uani 1 2 d S . .
Cu1 Cu 0.5000 0.07618(19) 1.2500 0.0297(6) Uani 1 2 d S . .
N1 N 0.5265(7) 0.0778(9) 1.1772(6) 0.035(3) Uani 1 1 d . . .
N2 N 0.4128(7) 0.0778(10) 1.2081(6) 0.039(3) Uani 1 1 d . . .
N3 N 0.8542(9) 0.0653(16) 0.9419(8) 0.075(6) Uani 1 1 d . . .
N4 N 0.7851(8) 0.1006(13) 0.9898(7) 0.058(5) Uani 1 1 d . . .
N5 N 0.3310(9) 0.0377(12) 1.1432(8) 0.058(5) Uani 1 1 d . . .
N6 N 0.3351(7) 0.1291(10) 1.1478(6) 0.042(4) Uani 1 1 d . . .
N7 N 0.5328(10) 0.0335(12) 1.0899(7) 0.061(5) Uani 1 1 d . . .
N8 N 0.5426(8) 0.1285(12) 1.0971(6) 0.051(4) Uani 1 1 d . . .
N9 N 0.3229(10) 0.0148(17) 0.8186(10) 0.081(6) Uani 1 1 d . . .
N10 N 0.3257(8) 0.1007(11) 0.8925(8) 0.054(5) Uani 1 1 d . . .
C1 C 0.5507(11) 0.1805(18) 1.0490(10) 0.073(8) Uani 1 1 d . . .
H1A H 0.5472 0.2442 1.0565 0.087 Uiso 1 1 calc R . .
H1B H 0.5184 0.1649 1.0183 0.087 Uiso 1 1 calc R . .
C2 C 0.2633(9) 0.1052(14) 0.9626(8) 0.051(5) Uani 1 1 d . . .
H2A H 0.2313 0.0782 0.9383 0.061 Uiso 1 1 calc R . .
C3 C 0.3020(9) 0.1731(15) 1.0502(8) 0.051(5) Uani 1 1 d . . .
C4 C 0.6127(9) 0.1618(15) 1.0345(8) 0.049(5) Uani 1 1 d . . .
C5 C 0.3185(10) 0.1247(15) 0.9465(8) 0.055(5) Uani 1 1 d . . .
C6 C 0.3442(14) 0.101(2) 0.8071(11) 0.083(9) Uani 1 1 d . . .
H6A H 0.3547 0.1195 0.7742 0.100 Uiso 1 1 calc R . .
C7 C 0.8397(10) 0.0992(18) 1.0238(9) 0.062(6) Uani 1 1 d . . .
H7A H 0.8468 0.1122 1.0610 0.074 Uiso 1 1 calc R . .
C8 C 0.2563(11) 0.1267(15) 1.0158(8) 0.057(6) Uani 1 1 d . . .
H8A H 0.2206 0.1096 1.0282 0.069 Uiso 1 1 calc R . .
C9 C 0.8821(9) 0.0758(17) 0.9946(9) 0.063(6) Uani 1 1 d . . .
H9A H 0.9239 0.0680 1.0083 0.075 Uiso 1 1 calc R . .
C10 C 0.6150(10) 0.1092(16) 0.9873(9) 0.058(6) Uani 1 1 d . . .
H10A H 0.5787 0.0881 0.9658 0.069 Uiso 1 1 calc R . .
C11 C 0.5226(11) 0.0086(15) 1.1381(8) 0.057(6) Uani 1 1 d . . .
H11A H 0.5134 -0.0506 1.1459 0.069 Uiso 1 1 calc R . .
C12 C 0.6683(12) 0.1955(16) 1.0656(10) 0.068(7) Uani 1 1 d . . .
H12A H 0.6677 0.2296 1.0970 0.082 Uiso 1 1 calc R . .
C13 C 0.6729(10) 0.0889(15) 0.9730(9) 0.058(6) Uani 1 1 d . . .
H13A H 0.6750 0.0533 0.9426 0.069 Uiso 1 1 calc R . .
C14 C 0.3121(11) 0.0189(15) 0.8720(10) 0.062(6) Uani 1 1 d . . .
H14A H 0.2977 -0.0285 0.8906 0.074 Uiso 1 1 calc R . .
C15 C 0.3464(12) 0.1509(17) 0.8520(11) 0.072(7) Uani 1 1 d . . .
H15A H 0.3598 0.2103 0.8558 0.087 Uiso 1 1 calc R . .
C16 C 0.3649(11) 0.172(2) 0.9808(12) 0.087(9) Uani 1 1 d . . .
H16A H 0.4009 0.1881 0.9688 0.105 Uiso 1 1 calc R . .
C17 C 0.5407(9) 0.1517(13) 1.1480(8) 0.046(5) Uani 1 1 d . . .
H17A H 0.5480 0.2094 1.1623 0.056 Uiso 1 1 calc R . .
C18 C 0.3565(10) 0.194(2) 1.0339(10) 0.075(8) Uani 1 1 d . . .
H18A H 0.3877 0.2229 1.0579 0.090 Uiso 1 1 calc R . .
C19 C 0.7238(11) 0.1771(16) 1.0488(9) 0.061(6) Uani 1 1 d . . .
H19A H 0.7601 0.2022 1.0679 0.073 Uiso 1 1 calc R . .
C20 C 0.2935(10) 0.1861(15) 1.1095(8) 0.056(6) Uani 1 1 d . . .
H20A H 0.3009 0.2487 1.1197 0.067 Uiso 1 1 calc R . .
H20B H 0.2511 0.1721 1.1122 0.067 Uiso 1 1 calc R . .
C21 C 0.3771(9) 0.0086(15) 1.1807(8) 0.053(6) Uani 1 1 d . . .
H21A H 0.3851 -0.0521 1.1881 0.064 Uiso 1 1 calc R . .
C22 C 0.7259(8) 0.1224(13) 1.0046(7) 0.038(4) Uani 1 1 d . . .
C23 C 0.3849(8) 0.1538(13) 1.1847(7) 0.041(4) Uani 1 1 d . . .
H23A H 0.3981 0.2126 1.1928 0.049 Uiso 1 1 calc R . .
C24 C 0.7926(10) 0.0820(16) 0.9383(9) 0.061(6) Uani 1 1 d . . .
H24A H 0.7622 0.0807 0.9069 0.073 Uiso 1 1 calc R . .
Mo1 Mo 0.5000 0.81123(11) 1.2500 0.0174(4) Uani 1 2 d SU . .
Mo2 Mo 0.4966(2) 0.34494(12) 1.24161(11) 0.0049(6) Uani 0.50 1 d PU . .
Mo3 Mo 0.63518(6) 0.69772(9) 1.31040(5) 0.0214(3) Uani 1 1 d . . .
Mo4 Mo 0.62980(5) 0.57839(9) 1.18679(5) 0.0204(3) Uani 1 1 d . . .
Mo5 Mo 0.50475(6) 0.45831(8) 1.37460(5) 0.0192(3) Uani 1 1 d . . .
Mo6 Mo 0.63453(6) 0.46106(9) 1.31032(6) 0.0280(4) Uani 1 1 d . . .
Mo7 Mo 0.49596(7) 0.69617(9) 1.12560(5) 0.0278(4) Uani 1 1 d . . .
O1W O 0.2975(9) -0.1462(15) 0.7676(9) 0.100(7) Uani 1 1 d . . .
O1 O 0.5851(7) 0.3619(14) 1.2756(8) 0.097(7) Uani 1 1 d . . .
O2 O 0.5000 0.2284(10) 1.2500 0.039(4) Uani 1 2 d S . .
O2W O 0.6637(12) 0.3097(16) 1.1853(10) 0.124(8) Uani 1 1 d . . .
O3 O 0.6972(8) 0.7545(13) 1.3381(6) 0.084(6) Uani 1 1 d . . .
O4 O 0.4947(7) 0.7525(11) 1.0683(6) 0.068(4) Uani 1 1 d . . .
O5 O 0.5296(10) 0.4912(16) 1.2867(9) 0.036(6) Uani 0.50 1 d P . .
O6 O 0.5879(9) 0.4516(15) 1.3684(9) 0.114(9) Uani 1 1 d . . .
O7 O 0.5879(8) 0.7041(14) 1.3677(8) 0.106(8) Uani 1 1 d . . .
O8 O 0.5244(10) 0.5767(14) 1.1940(8) 0.029(5) Uani 0.50 1 d P . .
O9 O 0.4193(8) 0.4861(10) 1.3570(8) 0.081(6) Uani 1 1 d . . .
O10 O 0.6529(11) 0.4898(10) 1.2402(6) 0.098(7) Uani 1 1 d . . .
O11 O 0.6563(10) 0.6663(10) 1.2410(6) 0.082(6) Uani 1 1 d . . .
O12 O 0.6582(9) 0.5782(10) 1.3332(6) 0.076(5) Uani 1 1 d . . .
O13 O 0.5104(8) 0.7902(15) 1.1776(8) 0.104(8) Uani 1 1 d . . .
O14 O 0.4886(8) 0.3622(14) 1.3244(9) 0.107(8) Uani 1 1 d . . .
O15 O 0.5804(8) 0.6664(10) 1.1441(8) 0.089(6) Uani 1 1 d . . .
O16 O 0.5201(8) 0.5773(10) 1.4000(8) 0.088(6) Uani 1 1 d . . .
O17 O 0.5269(10) 0.6647(14) 1.2836(8) 0.028(5) Uani 0.50 1 d P . .
O18 O 0.5058(9) 0.4032(14) 1.4334(6) 0.088(6) Uani 1 1 d . . .
O19 O 0.4296(10) 0.5797(16) 1.2415(9) 0.033(5) Uani 0.50 1 d P . .
O20 O 0.5000 0.9243(14) 1.2500 0.055(5) Uani 1 2 d S . .
O21 O 0.6916(9) 0.5765(12) 1.1579(10) 0.106(8) Uani 1 1 d . . .
O22 O 0.6958(7) 0.4004(10) 1.3384(6) 0.065(4) Uani 1 1 d . . .
O23 O 0.4140(9) 0.7952(13) 1.2246(7) 0.090(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.031(3) 0.032(3) 0.033(3) 0.000 0.004(2) 0.000
Cu1 0.0323(15) 0.0252(15) 0.0317(15) 0.000 0.0064(11) 0.000
N1 0.047(9) 0.023(7) 0.035(8) 0.004(6) 0.009(6) -0.006(7)
N2 0.035(8) 0.024(8) 0.058(10) -0.006(7) 0.006(7) 0.002(7)
N3 0.051(11) 0.116(19) 0.067(13) -0.026(12) 0.031(10) 0.009(12)
N4 0.059(11) 0.074(13) 0.044(10) 0.017(9) 0.018(8) 0.007(10)
N5 0.058(11) 0.044(10) 0.066(12) 0.000(9) -0.001(9) 0.007(9)
N6 0.035(8) 0.035(9) 0.054(10) -0.008(7) 0.001(7) -0.008(7)
N7 0.097(15) 0.049(11) 0.043(10) -0.010(8) 0.027(10) -0.016(10)
N8 0.061(11) 0.058(11) 0.037(9) 0.015(8) 0.018(8) 0.017(9)
N9 0.065(14) 0.085(17) 0.096(17) 0.014(14) 0.021(12) 0.015(12)
N10 0.055(11) 0.037(10) 0.073(12) 0.017(9) 0.015(9) -0.008(8)
C1 0.073(16) 0.091(19) 0.064(15) 0.043(14) 0.040(13) 0.033(14)
C2 0.044(11) 0.054(13) 0.049(12) 0.017(10) -0.006(9) 0.001(9)
C3 0.044(12) 0.050(13) 0.052(12) -0.003(10) -0.008(9) 0.003(10)
C4 0.048(12) 0.054(13) 0.043(11) 0.023(10) 0.005(9) 0.001(10)
C5 0.059(14) 0.057(14) 0.046(12) 0.012(10) 0.004(10) 0.001(11)
C6 0.12(2) 0.08(2) 0.065(16) -0.010(15) 0.056(16) 0.020(17)
C7 0.040(12) 0.097(19) 0.042(11) 0.006(12) -0.007(9) -0.003(12)
C8 0.068(15) 0.050(13) 0.055(13) 0.025(11) 0.014(11) -0.007(11)
C9 0.027(10) 0.085(17) 0.068(15) -0.013(13) -0.013(10) 0.003(11)
C10 0.040(11) 0.069(15) 0.062(13) -0.011(12) 0.003(10) 0.001(10)
C11 0.090(17) 0.044(12) 0.041(11) -0.009(9) 0.020(11) 0.008(12)
C12 0.09(2) 0.054(15) 0.066(15) 0.010(12) 0.039(14) 0.009(13)
C13 0.063(14) 0.060(15) 0.047(12) -0.013(10) 0.004(10) 0.005(12)
C14 0.073(16) 0.037(12) 0.084(17) 0.006(11) 0.034(13) 0.012(11)
C15 0.080(18) 0.047(14) 0.090(19) 0.013(13) 0.016(14) -0.016(13)
C16 0.036(13) 0.12(3) 0.11(2) 0.018(19) 0.008(13) -0.014(14)
C17 0.055(12) 0.031(10) 0.057(12) 0.001(9) 0.022(10) -0.006(9)
C18 0.039(12) 0.12(2) 0.073(16) -0.029(15) 0.022(11) -0.013(13)
C19 0.065(15) 0.073(16) 0.050(12) -0.022(11) 0.026(11) -0.024(12)
C20 0.053(13) 0.057(14) 0.051(12) 0.002(10) -0.005(10) 0.009(11)
C21 0.046(12) 0.048(12) 0.054(12) -0.029(10) -0.021(10) -0.012(10)
C22 0.028(9) 0.053(12) 0.033(9) 0.000(8) 0.005(7) -0.001(8)
C23 0.035(10) 0.040(11) 0.041(10) 0.008(8) -0.009(8) 0.000(8)
C24 0.053(13) 0.077(16) 0.057(13) -0.022(12) 0.018(10) -0.001(12)
Mo1 0.0246(7) 0.0046(7) 0.0255(7) 0.000 0.0112(6) 0.000
Mo2 0.0079(8) 0.0007(7) 0.0050(13) 0.0008(7) -0.0019(10) -0.0005(8)
Mo3 0.0168(6) 0.0184(7) 0.0270(7) 0.0048(5) -0.0018(5) -0.0056(5)
Mo4 0.0188(6) 0.0228(7) 0.0220(6) 0.0032(5) 0.0100(5) 0.0005(5)
Mo5 0.0262(7) 0.0172(6) 0.0159(6) 0.0006(5) 0.0084(5) -0.0045(5)
Mo6 0.0181(7) 0.0236(7) 0.0376(8) -0.0078(6) -0.0071(6) 0.0082(6)
Mo7 0.0442(9) 0.0250(8) 0.0142(6) 0.0038(5) 0.0054(6) -0.0123(6)
O1W 0.086(14) 0.100(16) 0.121(17) -0.017(13) 0.034(12) -0.021(12)
O1 0.052(10) 0.132(17) 0.121(15) -0.091(14) 0.052(10) -0.045(11)
O2 0.054(11) 0.008(8) 0.056(11) 0.000 0.014(9) 0.000
O2W 0.14(2) 0.097(17) 0.15(2) -0.016(15) 0.067(17) 0.035(15)
O3 0.083(12) 0.102(14) 0.054(9) 0.023(9) -0.020(8) -0.039(11)
O4 0.070(10) 0.077(12) 0.055(9) 0.014(8) 0.005(8) -0.018(9)
O5 0.031(12) 0.033(13) 0.033(12) -0.010(10) -0.020(9) 0.003(10)
O6 0.091(14) 0.133(18) 0.138(17) -0.103(15) 0.070(13) -0.080(13)
O7 0.085(13) 0.127(17) 0.121(15) 0.099(14) 0.061(12) 0.064(12)
O8 0.042(13) 0.016(11) 0.027(11) 0.004(9) -0.001(9) 0.003(10)
O9 0.067(11) 0.035(8) 0.120(14) -0.024(9) -0.036(10) 0.004(8)
O10 0.21(2) 0.028(8) 0.046(9) -0.002(7) 0.000(11) 0.030(11)
O11 0.167(19) 0.032(8) 0.046(9) 0.003(7) 0.019(10) 0.006(10)
O12 0.142(16) 0.040(9) 0.043(8) 0.005(7) 0.014(9) -0.005(10)
O13 0.077(12) 0.149(19) 0.100(14) -0.081(14) 0.052(11) -0.066(13)
O14 0.076(12) 0.122(17) 0.135(17) -0.106(15) 0.048(12) -0.045(12)
O15 0.067(11) 0.027(8) 0.152(17) 0.014(9) -0.037(11) -0.011(8)
O16 0.066(11) 0.038(9) 0.134(16) -0.007(9) -0.047(10) 0.002(8)
O17 0.038(13) 0.017(11) 0.028(11) 0.007(9) 0.006(9) 0.014(9)
O18 0.092(13) 0.114(16) 0.050(9) 0.035(10) -0.008(9) -0.030(11)
O19 0.032(12) 0.035(13) 0.032(12) -0.007(10) 0.005(9) 0.004(11)
O20 0.046(11) 0.051(12) 0.076(14) 0.000 0.030(10) 0.000
O21 0.102(14) 0.077(13) 0.17(2) -0.030(13) 0.115(15) -0.029(11)
O22 0.076(11) 0.057(10) 0.066(10) 0.011(8) 0.024(8) 0.030(8)
O23 0.104(14) 0.101(14) 0.078(12) -0.059(11) 0.048(10) -0.058(12)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O19 1.53(2) . ?
P1 O19 1.53(2) 2_657 ?
P1 O8 1.58(2) 2_657 ?
P1 O8 1.58(2) . ?
P1 O17 1.59(2) . ?
P1 O17 1.59(2) 2_657 ?
P1 O5 1.64(2) 2_657 ?
P1 O5 1.64(2) . ?
Cu1 N1 1.999(14) 2_657 ?
Cu1 N1 1.999(14) . ?
Cu1 N2 2.011(15) . ?
Cu1 N2 2.011(15) 2_657 ?
Cu1 O20 2.26(2) 1_545 ?
Cu1 O2 2.260(15) . ?
N1 C17 1.38(2) . ?
N1 C11 1.40(2) . ?
N2 C23 1.36(2) . ?
N2 C21 1.39(2) . ?
N3 C9 1.35(3) . ?
N3 C24 1.37(3) . ?
N4 C24 1.35(3) . ?
N4 C7 1.34(3) . ?
N4 C22 1.46(2) . ?
N5 C21 1.32(3) . ?
N5 N6 1.37(2) . ?
N6 C23 1.34(2) . ?
N6 C20 1.46(2) . ?
N7 C11 1.31(3) . ?
N7 N8 1.43(2) . ?
N8 C17 1.32(2) . ?
N8 C1 1.46(2) . ?
N9 C14 1.39(3) . ?
N9 C6 1.41(4) . ?
N10 C14 1.33(3) . ?
N10 C15 1.39(3) . ?
N10 C5 1.42(3) . ?
C1 C4 1.50(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C5 1.38(3) . ?
C2 C8 1.40(3) . ?
C2 H2A 0.9300 . ?
C3 C18 1.37(3) . ?
C3 C8 1.38(3) . ?
C3 C20 1.53(3) . ?
C4 C12 1.42(3) . ?
C4 C10 1.42(3) . ?
C5 C16 1.39(3) . ?
C6 C15 1.33(3) . ?
C6 H6A 0.9300 . ?
C7 C9 1.33(3) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C13 1.42(3) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C19 1.39(3) . ?
C12 H12A 0.9300 . ?
C13 C22 1.37(3) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C18 1.40(4) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C22 1.37(3) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
Mo1 O20 1.68(2) . ?
Mo1 O13 1.879(16) 2_657 ?
Mo1 O13 1.879(16) . ?
Mo1 O23 1.900(19) . ?
Mo1 O23 1.900(19) 2_657 ?
Mo1 O17 2.37(2) 2_657 ?
Mo1 O17 2.366(19) . ?
Mo2 Mo2 0.416(5) 2_657 ?
Mo2 O2 1.743(15) . ?
Mo2 O14 1.747(18) 2_657 ?
Mo2 O1 1.789(16) 2_657 ?
Mo2 O1 1.994(17) . ?
Mo2 O14 2.109(19) . ?
Mo2 O5 2.32(2) 2_657 ?
Mo2 O5 2.49(2) . ?
Mo3 O3 1.645(16) . ?
Mo3 O12 1.903(15) . ?
Mo3 O7 1.914(17) . ?
Mo3 O11 1.923(16) . ?
Mo3 O23 1.918(15) 2_657 ?
Mo3 O17 2.41(2) . ?
Mo3 O19 2.47(2) 2_657 ?
Mo4 O21 1.652(14) . ?
Mo4 O10 1.871(15) . ?
Mo4 O11 1.888(16) . ?
Mo4 O15 1.895(15) . ?
Mo4 O9 1.948(16) 2_657 ?
Mo4 O8 2.36(2) . ?
Mo4 O19 2.40(2) 2_657 ?
Mo5 O18 1.670(15) . ?
Mo5 O6 1.871(18) . ?
Mo5 O16 1.886(16) . ?
Mo5 O14 1.886(15) . ?
Mo5 O9 1.899(16) . ?
Mo5 O5 2.39(2) . ?
Mo5 O8 2.45(2) 2_657 ?
Mo6 O22 1.666(15) . ?
Mo6 O12 1.874(15) . ?
Mo6 O10 1.906(18) . ?
Mo6 O6 1.922(18) . ?
Mo6 O1 1.937(16) . ?
Mo6 O5 2.32(2) . ?
Mo6 O19 2.47(2) 2_657 ?
Mo7 O4 1.647(15) . ?
Mo7 O15 1.887(17) . ?
Mo7 O7 1.890(17) 2_657 ?
Mo7 O16 1.888(16) 2_657 ?
Mo7 O13 1.888(16) . ?
Mo7 O17 2.44(2) 2_657 ?
Mo7 O8 2.46(2) . ?
O1 Mo2 1.789(16) 2_657 ?
O2 Mo2 1.743(15) 2_657 ?
O5 O19 1.80(3) 2_657 ?
O5 Mo2 2.32(2) 2_657 ?
O7 Mo7 1.890(17) 2_657 ?
O8 O19 1.73(3) 2_657 ?
O8 Mo5 2.45(2) 2_657 ?
O9 Mo4 1.948(16) 2_657 ?
O14 Mo2 1.747(18) 2_657 ?
O16 Mo7 1.888(16) 2_657 ?
O17 O19 1.77(3) 2_657 ?
O17 Mo7 2.44(2) 2_657 ?
O19 O8 1.73(3) 2_657 ?
O19 O17 1.77(3) 2_657 ?
O19 O5 1.80(3) 2_657 ?
O19 Mo4 2.40(2) 2_657 ?
O19 Mo6 2.47(2) 2_657 ?
O19 Mo3 2.47(2) 2_657 ?
O20 Cu1 2.26(2) 1_565 ?
O23 Mo3 1.918(15) 2_657 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O19 P1 O19 178.3(19) . 2_657 ?
O19 P1 O8 67.7(11) . 2_657 ?
O19 P1 O8 112.4(11) 2_657 2_657 ?
O19 P1 O8 112.4(11) . . ?
O19 P1 O8 67.7(11) 2_657 . ?
O8 P1 O8 178.4(16) 2_657 . ?
O19 P1 O17 109.5(12) . . ?
O19 P1 O17 69.1(12) 2_657 . ?
O8 P1 O17 72.8(11) 2_657 . ?
O8 P1 O17 108.6(11) . . ?
O19 P1 O17 69.1(12) . 2_657 ?
O19 P1 O17 109.5(12) 2_657 2_657 ?
O8 P1 O17 108.6(11) 2_657 2_657 ?
O8 P1 O17 72.8(11) . 2_657 ?
O17 P1 O17 71.8(14) . 2_657 ?
O19 P1 O5 69.3(12) . 2_657 ?
O19 P1 O5 112.1(13) 2_657 2_657 ?
O8 P1 O5 108.2(12) 2_657 2_657 ?
O8 P1 O5 70.5(12) . 2_657 ?
O17 P1 O5 177.7(11) . 2_657 ?
O17 P1 O5 105.8(10) 2_657 2_657 ?
O19 P1 O5 112.1(13) . . ?
O19 P1 O5 69.3(12) 2_657 . ?
O8 P1 O5 70.5(12) 2_657 . ?
O8 P1 O5 108.2(12) . . ?
O17 P1 O5 105.8(10) . . ?
O17 P1 O5 177.7(11) 2_657 . ?
O5 P1 O5 76.5(15) 2_657 . ?
N1 Cu1 N1 178.6(8) 2_657 . ?
N1 Cu1 N2 93.3(6) 2_657 . ?
N1 Cu1 N2 86.7(6) . . ?
N1 Cu1 N2 86.7(6) 2_657 2_657 ?
N1 Cu1 N2 93.3(6) . 2_657 ?
N2 Cu1 N2 178.6(8) . 2_657 ?
N1 Cu1 O20 90.7(4) 2_657 1_545 ?
N1 Cu1 O20 90.7(4) . 1_545 ?
N2 Cu1 O20 90.7(4) . 1_545 ?
N2 Cu1 O20 90.7(4) 2_657 1_545 ?
N1 Cu1 O2 89.3(4) 2_657 . ?
N1 Cu1 O2 89.3(4) . . ?
N2 Cu1 O2 89.3(4) . . ?
N2 Cu1 O2 89.3(4) 2_657 . ?
O20 Cu1 O2 180.000(8) 1_545 . ?
C17 N1 C11 102.1(15) . . ?
C17 N1 Cu1 128.0(12) . . ?
C11 N1 Cu1 128.7(13) . . ?
C23 N2 C21 103.5(15) . . ?
C23 N2 Cu1 122.9(12) . . ?
C21 N2 Cu1 130.1(13) . . ?
C9 N3 C24 108.2(18) . . ?
C24 N4 C7 110.0(19) . . ?
C24 N4 C22 123.8(18) . . ?
C7 N4 C22 126.2(17) . . ?
C21 N5 N6 103.6(17) . . ?
C23 N6 N5 111.2(16) . . ?
C23 N6 C20 128.4(17) . . ?
N5 N6 C20 119.7(16) . . ?
C11 N7 N8 102.3(16) . . ?
C17 N8 N7 110.2(15) . . ?
C17 N8 C1 133(2) . . ?
N7 N8 C1 117.3(18) . . ?
C14 N9 C6 106(2) . . ?
C14 N10 C15 107(2) . . ?
C14 N10 C5 122.3(18) . . ?
C15 N10 C5 131(2) . . ?
N8 C1 C4 110.6(17) . . ?
N8 C1 H1A 109.5 . . ?
C4 C1 H1A 109.5 . . ?
N8 C1 H1B 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C5 C2 C8 119(2) . . ?
C5 C2 H2A 120.5 . . ?
C8 C2 H2A 120.5 . . ?
C18 C3 C8 121(2) . . ?
C18 C3 C20 121.8(19) . . ?
C8 C3 C20 117(2) . . ?
C12 C4 C10 119(2) . . ?
C12 C4 C1 123(2) . . ?
C10 C4 C1 118(2) . . ?
C2 C5 C16 121(2) . . ?
C2 C5 N10 118.5(19) . . ?
C16 C5 N10 120(2) . . ?
C15 C6 N9 107(2) . . ?
C15 C6 H6A 126.4 . . ?
N9 C6 H6A 126.4 . . ?
C9 C7 N4 107.6(19) . . ?
C9 C7 H7A 126.2 . . ?
N4 C7 H7A 126.2 . . ?
C3 C8 C2 120(2) . . ?
C3 C8 H8A 119.9 . . ?
C2 C8 H8A 119.9 . . ?
C7 C9 N3 108.5(18) . . ?
C7 C9 H9A 125.7 . . ?
N3 C9 H9A 125.7 . . ?
C13 C10 C4 120(2) . . ?
C13 C10 H10A 120.2 . . ?
C4 C10 H10A 120.2 . . ?
N7 C11 N1 115.2(19) . . ?
N7 C11 H11A 122.4 . . ?
N1 C11 H11A 122.4 . . ?
C19 C12 C4 119(2) . . ?
C19 C12 H12A 120.4 . . ?
C4 C12 H12A 120.4 . . ?
C22 C13 C10 119.3(19) . . ?
C22 C13 H13A 120.3 . . ?
C10 C13 H13A 120.3 . . ?
N10 C14 N9 110(2) . . ?
N10 C14 H14A 125.1 . . ?
N9 C14 H14A 125.1 . . ?
C6 C15 N10 110(2) . . ?
C6 C15 H15A 125.1 . . ?
N10 C15 H15A 125.1 . . ?
C18 C16 C5 119(2) . . ?
C18 C16 H16A 120.5 . . ?
C5 C16 H16A 120.5 . . ?
N8 C17 N1 110.2(17) . . ?
N8 C17 H17A 124.9 . . ?
N1 C17 H17A 124.9 . . ?
C3 C18 C16 120(2) . . ?
C3 C18 H18A 120.0 . . ?
C16 C18 H18A 120.0 . . ?
C22 C19 C12 121(2) . . ?
C22 C19 H19A 119.4 . . ?
C12 C19 H19A 119.4 . . ?
N6 C20 C3 112.2(17) . . ?
N6 C20 H20A 109.2 . . ?
C3 C20 H20A 109.2 . . ?
N6 C20 H20B 109.2 . . ?
C3 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N5 C21 N2 113.3(19) . . ?
N5 C21 H21A 123.3 . . ?
N2 C21 H21A 123.3 . . ?
C19 C22 C13 121.3(19) . . ?
C19 C22 N4 119.8(17) . . ?
C13 C22 N4 118.9(17) . . ?
N6 C23 N2 108.1(16) . . ?
N6 C23 H23A 125.9 . . ?
N2 C23 H23A 125.9 . . ?
N4 C24 N3 106(2) . . ?
N4 C24 H24A 127.2 . . ?
N3 C24 H24A 127.2 . . ?
O20 Mo1 O13 99.6(7) . 2_657 ?
O20 Mo1 O13 99.6(7) . . ?
O13 Mo1 O13 160.9(14) 2_657 . ?
O20 Mo1 O23 97.2(6) . . ?
O13 Mo1 O23 90.3(8) 2_657 . ?
O13 Mo1 O23 87.3(7) . . ?
O20 Mo1 O23 97.2(6) . 2_657 ?
O13 Mo1 O23 87.3(7) 2_657 2_657 ?
O13 Mo1 O23 90.3(8) . 2_657 ?
O23 Mo1 O23 165.6(12) . 2_657 ?
O20 Mo1 O17 156.8(5) . 2_657 ?
O13 Mo1 O17 96.7(9) 2_657 2_657 ?
O13 Mo1 O17 65.0(8) . 2_657 ?
O23 Mo1 O17 66.3(8) . 2_657 ?
O23 Mo1 O17 99.9(8) 2_657 2_657 ?
O20 Mo1 O17 156.8(5) . . ?
O13 Mo1 O17 65.0(8) 2_657 . ?
O13 Mo1 O17 96.7(9) . . ?
O23 Mo1 O17 99.9(9) . . ?
O23 Mo1 O17 66.3(8) 2_657 . ?
O17 Mo1 O17 46.3(10) 2_657 . ?
Mo2 Mo2 O2 83.14(12) 2_657 . ?
Mo2 Mo2 O14 147.3(15) 2_657 2_657 ?
O2 Mo2 O14 104.2(7) . 2_657 ?
Mo2 Mo2 O1 113.9(14) 2_657 2_657 ?
O2 Mo2 O1 100.8(7) . 2_657 ?
O14 Mo2 O1 96.3(8) 2_657 2_657 ?
Mo2 Mo2 O1 55.1(13) 2_657 . ?
O2 Mo2 O1 93.3(7) . . ?
O14 Mo2 O1 92.3(9) 2_657 . ?
O1 Mo2 O1 161.1(11) 2_657 . ?
Mo2 Mo2 O14 26.6(12) 2_657 . ?
O2 Mo2 O14 90.8(6) . . ?
O14 Mo2 O14 163.5(13) 2_657 . ?
O1 Mo2 O14 87.4(8) 2_657 . ?
O1 Mo2 O14 79.8(7) . . ?
Mo2 Mo2 O5 109.1(6) 2_657 2_657 ?
O2 Mo2 O5 165.4(5) . 2_657 ?
O14 Mo2 O5 70.0(9) 2_657 2_657 ?
O1 Mo2 O5 67.3(8) 2_657 2_657 ?
O1 Mo2 O5 100.3(9) . 2_657 ?
O14 Mo2 O5 96.9(9) . 2_657 ?
Mo2 Mo2 O5 61.8(6) 2_657 . ?
O2 Mo2 O5 144.1(5) . . ?
O14 Mo2 O5 101.8(10) 2_657 . ?
O1 Mo2 O5 100.5(9) 2_657 . ?
O1 Mo2 O5 61.1(7) . . ?
O14 Mo2 O5 61.7(8) . . ?
O5 Mo2 O5 49.9(10) 2_657 . ?
O3 Mo3 O12 101.5(9) . . ?
O3 Mo3 O7 100.9(10) . . ?
O12 Mo3 O7 88.7(7) . . ?
O3 Mo3 O11 100.3(9) . . ?
O12 Mo3 O11 86.9(7) . . ?
O7 Mo3 O11 158.8(10) . . ?
O3 Mo3 O23 99.1(10) . 2_657 ?
O12 Mo3 O23 159.4(9) . 2_657 ?
O7 Mo3 O23 87.7(6) . 2_657 ?
O11 Mo3 O23 89.2(7) . 2_657 ?
O3 Mo3 O17 157.7(9) . . ?
O12 Mo3 O17 95.1(8) . . ?
O7 Mo3 O17 64.4(9) . . ?
O11 Mo3 O17 95.4(8) . . ?
O23 Mo3 O17 65.2(8) 2_657 . ?
O3 Mo3 O19 159.8(9) . 2_657 ?
O12 Mo3 O19 65.8(7) . 2_657 ?
O7 Mo3 O19 94.7(9) . 2_657 ?
O11 Mo3 O19 64.7(8) . 2_657 ?
O23 Mo3 O19 94.3(9) 2_657 2_657 ?
O17 Mo3 O19 42.5(7) . 2_657 ?
O21 Mo4 O10 99.0(11) . . ?
O21 Mo4 O11 98.6(10) . . ?
O10 Mo4 O11 88.5(7) . . ?
O21 Mo4 O15 101.7(11) . . ?
O10 Mo4 O15 159.2(10) . . ?
O11 Mo4 O15 89.5(7) . . ?
O21 Mo4 O9 99.4(9) . 2_657 ?
O10 Mo4 O9 87.3(7) . 2_657 ?
O11 Mo4 O9 162.0(9) . 2_657 ?
O15 Mo4 O9 88.3(6) . 2_657 ?
O21 Mo4 O8 159.0(10) . . ?
O10 Mo4 O8 94.7(9) . . ?
O11 Mo4 O8 97.6(8) . . ?
O15 Mo4 O8 65.1(8) . . ?
O9 Mo4 O8 65.3(8) 2_657 . ?
O21 Mo4 O19 158.4(11) . 2_657 ?
O10 Mo4 O19 66.0(8) . 2_657 ?
O11 Mo4 O19 66.8(8) . 2_657 ?
O15 Mo4 O19 94.2(9) . 2_657 ?
O9 Mo4 O19 95.6(8) 2_657 2_657 ?
O8 Mo4 O19 42.6(7) . 2_657 ?
O18 Mo5 O6 101.0(11) . . ?
O18 Mo5 O16 101.2(10) . . ?
O6 Mo5 O16 87.7(8) . . ?
O18 Mo5 O14 100.2(11) . . ?
O6 Mo5 O14 88.5(7) . . ?
O16 Mo5 O14 158.6(10) . . ?
O18 Mo5 O9 99.2(9) . . ?
O6 Mo5 O9 159.8(10) . . ?
O16 Mo5 O9 89.0(7) . . ?
O14 Mo5 O9 87.4(8) . . ?
O18 Mo5 O5 158.1(9) . . ?
O6 Mo5 O5 62.9(9) . . ?
O16 Mo5 O5 93.3(9) . . ?
O14 Mo5 O5 66.4(9) . . ?
O9 Mo5 O5 97.4(8) . . ?
O18 Mo5 O8 156.8(9) . 2_657 ?
O6 Mo5 O8 96.7(10) . 2_657 ?
O16 Mo5 O8 64.4(7) . 2_657 ?
O14 Mo5 O8 95.2(9) . 2_657 ?
O9 Mo5 O8 64.0(8) . 2_657 ?
O5 Mo5 O8 45.2(7) . 2_657 ?
O22 Mo6 O12 102.5(8) . . ?
O22 Mo6 O10 102.2(8) . . ?
O12 Mo6 O10 88.6(7) . . ?
O22 Mo6 O6 98.6(10) . . ?
O12 Mo6 O6 89.8(7) . . ?
O10 Mo6 O6 159.0(10) . . ?
O22 Mo6 O1 97.0(9) . . ?
O12 Mo6 O1 160.5(9) . . ?
O10 Mo6 O1 87.8(8) . . ?
O6 Mo6 O1 86.7(7) . . ?
O22 Mo6 O5 154.5(9) . . ?
O12 Mo6 O5 96.1(8) . . ?
O10 Mo6 O5 95.5(9) . . ?
O6 Mo6 O5 63.8(10) . . ?
O1 Mo6 O5 65.3(8) . . ?
O22 Mo6 O19 161.3(8) . 2_657 ?
O12 Mo6 O19 66.2(8) . 2_657 ?
O10 Mo6 O19 64.0(8) . 2_657 ?
O6 Mo6 O19 96.2(10) . 2_657 ?
O1 Mo6 O19 95.1(9) . 2_657 ?
O5 Mo6 O19 44.1(8) . 2_657 ?
O4 Mo7 O15 100.9(8) . . ?
O4 Mo7 O7 100.5(10) . 2_657 ?
O15 Mo7 O7 158.6(10) . 2_657 ?
O4 Mo7 O16 102.2(9) . 2_657 ?
O15 Mo7 O16 88.7(7) . 2_657 ?
O7 Mo7 O16 87.9(8) 2_657 2_657 ?
O4 Mo7 O13 100.9(9) . . ?
O15 Mo7 O13 88.4(8) . . ?
O7 Mo7 O13 86.5(7) 2_657 . ?
O16 Mo7 O13 156.8(10) 2_657 . ?
O4 Mo7 O17 157.0(8) . 2_657 ?
O15 Mo7 O17 95.3(8) . 2_657 ?
O7 Mo7 O17 63.9(9) 2_657 2_657 ?
O16 Mo7 O17 94.3(8) 2_657 2_657 ?
O13 Mo7 O17 63.1(8) . 2_657 ?
O4 Mo7 O8 157.8(8) . . ?
O15 Mo7 O8 63.1(8) . . ?
O7 Mo7 O8 96.5(9) 2_657 . ?
O16 Mo7 O8 64.2(7) 2_657 . ?
O13 Mo7 O8 94.1(9) . . ?
O17 Mo7 O8 45.1(7) 2_657 . ?
Mo2 O1 Mo6 132.2(10) 2_657 . ?
Mo2 O1 Mo2 11.0(2) 2_657 . ?
Mo6 O1 Mo2 135.3(11) . . ?
Mo2 O2 Mo2 13.7(2) 2_657 . ?
Mo2 O2 Cu1 173.14(10) 2_657 . ?
Mo2 O2 Cu1 173.14(10) . . ?
P1 O5 O19 52.3(10) . 2_657 ?
P1 O5 Mo2 121.1(10) . 2_657 ?
O19 O5 Mo2 132.6(14) 2_657 2_657 ?
P1 O5 Mo6 124.5(13) . . ?
O19 O5 Mo6 72.2(11) 2_657 . ?
Mo2 O5 Mo6 94.4(8) 2_657 . ?
P1 O5 Mo5 122.1(12) . . ?
O19 O5 Mo5 135.7(13) 2_657 . ?
Mo2 O5 Mo5 90.0(9) 2_657 . ?
Mo6 O5 Mo5 96.6(8) . . ?
P1 O5 Mo2 112.5(10) . . ?
O19 O5 Mo2 125.8(14) 2_657 . ?
Mo2 O5 Mo2 9.09(14) 2_657 . ?
Mo6 O5 Mo2 98.1(8) . . ?
Mo5 O5 Mo2 97.7(9) . . ?
Mo5 O6 Mo6 136.5(14) . . ?
Mo7 O7 Mo3 137.5(13) 2_657 . ?
P1 O8 O19 54.7(10) . 2_657 ?
P1 O8 Mo4 124.4(11) . . ?
O19 O8 Mo4 69.7(10) 2_657 . ?
P1 O8 Mo5 122.2(11) . 2_657 ?
O19 O8 Mo5 134.1(13) 2_657 2_657 ?
Mo4 O8 Mo5 95.2(8) . 2_657 ?
P1 O8 Mo7 120.9(11) . . ?
O19 O8 Mo7 130.7(13) 2_657 . ?
Mo4 O8 Mo7 94.0(8) . . ?
Mo5 O8 Mo7 92.1(7) 2_657 . ?
Mo5 O9 Mo4 135.0(11) . 2_657 ?
Mo4 O10 Mo6 136.7(11) . . ?
Mo4 O11 Mo3 135.4(11) . . ?
Mo6 O12 Mo3 137.0(10) . . ?
Mo1 O13 Mo7 137.9(12) . . ?
Mo2 O14 Mo5 133.3(13) 2_657 . ?
Mo2 O14 Mo2 6.1(3) 2_657 . ?
Mo5 O14 Mo2 134.1(12) . . ?
Mo7 O15 Mo4 137.5(10) . . ?
Mo7 O16 Mo5 138.8(10) 2_657 . ?
P1 O17 O19 53.8(10) . 2_657 ?
P1 O17 Mo1 120.9(11) . . ?
O19 O17 Mo1 130.6(13) 2_657 . ?
P1 O17 Mo3 124.5(11) . . ?
O19 O17 Mo3 70.7(10) 2_657 . ?
Mo1 O17 Mo3 94.7(8) . . ?
P1 O17 Mo7 121.3(11) . 2_657 ?
O19 O17 Mo7 132.8(12) 2_657 2_657 ?
Mo1 O17 Mo7 93.9(7) . 2_657 ?
Mo3 O17 Mo7 93.9(7) . 2_657 ?
P1 O19 O8 57.6(11) . 2_657 ?
P1 O19 O17 57.1(11) . 2_657 ?
O8 O19 O17 94.7(15) 2_657 2_657 ?
P1 O19 O5 58.4(10) . 2_657 ?
O8 O19 O5 95.2(14) 2_657 2_657 ?
O17 O19 O5 92.4(14) 2_657 2_657 ?
P1 O19 Mo4 125.3(12) . 2_657 ?
O8 O19 Mo4 67.7(10) 2_657 2_657 ?
O17 O19 Mo4 132.3(13) 2_657 2_657 ?
O5 O19 Mo4 131.5(14) 2_657 2_657 ?
P1 O19 Mo6 122.1(12) . 2_657 ?
O8 O19 Mo6 130.2(14) 2_657 2_657 ?
O17 O19 Mo6 128.5(13) 2_657 2_657 ?
O5 O19 Mo6 63.7(10) 2_657 2_657 ?
Mo4 O19 Mo6 92.4(8) 2_657 2_657 ?
P1 O19 Mo3 123.9(13) . 2_657 ?
O8 O19 Mo3 133.2(13) 2_657 2_657 ?
O17 O19 Mo3 66.9(10) 2_657 2_657 ?
O5 O19 Mo3 126.6(13) 2_657 2_657 ?
Mo4 O19 Mo3 92.9(7) 2_657 2_657 ?
Mo6 O19 Mo3 90.8(7) 2_657 2_657 ?
Mo1 O20 Cu1 180.000(2) . 1_565 ?
Mo1 O23 Mo3 133.7(11) . 2_657 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        24.75
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         3.150
_refine_diff_density_min         -2.819
_refine_diff_density_rms         0.257
_database_code_depnum_ccdc_archive 'CCDC 921587'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_y

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H45 Co Mo8 N20 O42 P V6'
_chemical_formula_sum            'C48 H45 Co Mo8 N20 O42 P V6'
_chemical_formula_weight         2737.07

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'


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'

_cell_length_a                   32.193(5)
_cell_length_b                   15.456(5)
_cell_length_c                   22.188(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 132.357(5)
_cell_angle_gamma                90.000
_cell_volume                     8158(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.27

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5280.0
_exptl_absorpt_coefficient_mu    2.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;


_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            21981
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8018
_reflns_number_gt                6742
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
During the refinement, a highest residual peak 2.556 eA-3 is close to the V3 position, which is featureless, and should be due to the "series termination errors". And the restraint command 'ISOR' is used to refine the non-H atoms (O8, O9, O10, O12, O13, O23, N6 and N8) with NPD or ADP problems. These restraint refinement leads to a restraint value 48.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+125.4026P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7984
_refine_ls_number_parameters     589
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1551
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.54356(2) -0.54279(3) 0.18356(3) 0.02404(15) Uani 1 1 d . . .
Mo2 Mo 0.45676(2) -0.23317(3) 0.31786(3) 0.02651(16) Uani 1 1 d . . .
Mo3 Mo 0.60187(2) -0.23193(3) 0.39692(3) 0.02440(15) Uani 1 1 d . . .
Mo4 Mo 0.60221(2) -0.54341(3) 0.39684(3) 0.02651(16) Uani 1 1 d . . .
V3 V 0.55696(4) -0.38854(5) 0.45601(5) 0.0134(2) Uani 1 1 d . . .
V2 V 0.5000 -0.12896(9) 0.2500 0.0212(3) Uani 1 2 d S . .
Co1 Co 0.5000 0.11230(6) 0.2500 0.0202(2) Uani 1 2 d S . .
V4 V 0.63950(4) -0.38678(5) 0.32632(5) 0.0135(2) Uani 1 1 d . . .
V1 V 0.5000 -0.64586(9) 0.2500 0.0223(3) Uani 1 2 d S . .
P1 P 0.5000 -0.38762(11) 0.2500 0.0139(4) Uani 1 2 d S . .
O1 O 0.6451(2) -0.1514(3) 0.4590(3) 0.0459(13) Uani 1 1 d . . .
O2 O 0.4380(2) -0.1535(3) 0.3460(3) 0.0362(11) Uani 1 1 d . . .
O3 O 0.70208(19) -0.3868(3) 0.3613(3) 0.0385(12) Uani 1 1 d . . .
O4 O 0.5688(2) -0.5949(4) 0.2885(3) 0.0405(13) Uani 1 1 d . . .
O5 O 0.52754(19) -0.1796(4) 0.3507(3) 0.0406(13) Uani 1 1 d . . .
O6 O 0.4807(3) -0.4451(4) 0.1780(4) 0.0141(14) Uani 0.50 1 d P . .
O7 O 0.3946(3) -0.3003(4) 0.2565(3) 0.071(2) Uani 1 1 d . . .
O8 O 0.4992(2) -0.3025(4) 0.4051(4) 0.0632(17) Uani 1 1 d U . .
O9 O 0.6472(3) -0.2982(4) 0.3949(3) 0.0613(17) Uani 1 1 d U . .
O10 O 0.6457(3) -0.4728(4) 0.3942(3) 0.0626(17) Uani 1 1 d U . .
O11 O 0.52742(19) -0.5958(4) 0.3509(3) 0.0420(13) Uani 1 1 d . . .
O12 O 0.6021(2) -0.3008(5) 0.4619(5) 0.073(2) Uani 1 1 d . . .
O13 O 0.6047(3) -0.4742(4) 0.2436(3) 0.0589(16) Uani 1 1 d U . .
O14 O 0.4311(2) -0.1791(4) 0.2121(3) 0.0404(13) Uani 1 1 d . . .
O15 O 0.5839(2) -0.3897(4) 0.5483(3) 0.0423(13) Uani 1 1 d . . .
O16 O 0.5623(3) -0.6239(3) 0.1573(4) 0.0456(14) Uani 1 1 d . . .
O17 O 0.5493(3) -0.3312(4) 0.2776(4) 0.0118(13) Uani 0.50 1 d P . .
O18 O 0.6467(2) -0.6215(3) 0.4604(3) 0.0386(12) Uani 1 1 d . . .
O19 O 0.5205(3) -0.3302(5) 0.3227(4) 0.0164(14) Uani 0.50 1 d P . .
O20 O 0.4512(3) -0.4441(5) 0.2244(4) 0.0157(14) Uani 0.50 1 d P . .
O21 O 0.5000 -0.7522(4) 0.2500 0.0271(13) Uani 1 2 d S . .
O22 O 0.5015(2) -0.4748(4) 0.0931(4) 0.064(2) Uani 1 1 d . . .
O23 O 0.6015(2) -0.4754(5) 0.4622(4) 0.0698(19) Uani 1 1 d U . .
O24 O 0.5000 -0.0225(4) 0.2500 0.0286(13) Uani 1 2 d S . .
N6 N 0.6675(4) 0.1670(5) 0.4738(5) 0.105(5) Uani 1 1 d . . .
N8 N 0.4291(6) 0.0629(5) 0.3556(9) 0.115(5) Uani 1 1 d . . .
N1 N 0.4678(3) 0.1113(3) 0.3088(4) 0.0347(13) Uani 1 1 d . . .
N2 N 0.1598(3) 0.1569(4) 0.1384(4) 0.0429(14) Uani 1 1 d . . .
N3 N 0.5845(2) 0.1153(3) 0.3631(4) 0.0333(13) Uani 1 1 d . . .
N4 N 0.6680(2) 0.0807(4) 0.4755(3) 0.0383(14) Uani 1 1 d . . .
N5 N 0.0780(3) 0.1077(5) 0.0817(5) 0.0537(18) Uani 1 1 d . . .
N7 N 0.4265(3) 0.1498(4) 0.3507(4) 0.0443(15) Uani 1 1 d . . .
N9 N 0.7383(3) 0.1013(4) 0.8208(4) 0.0448(15) Uani 1 1 d . . .
N10 N 0.7732(4) 0.1133(9) 0.9435(6) 0.106(5) Uani 1 1 d . . .
C23 C 0.4532(6) 0.0438(6) 0.3275(10) 0.093(5) Uani 1 1 d . . .
C1 C 0.7330(3) 0.0823(5) 0.7521(5) 0.0431(17) Uani 1 1 d . . .
C2 C 0.3053(4) 0.1851(6) 0.2257(6) 0.056(2) Uani 1 1 d . . .
H2A H 0.3241 0.1899 0.2076 0.067 Uiso 1 1 calc R . .
C3 C 0.2480(4) 0.1770(7) 0.1697(5) 0.055(2) Uani 1 1 d . . .
H3A H 0.2281 0.1776 0.1141 0.067 Uiso 1 1 calc R . .
C4 C 0.6169(5) 0.1838(5) 0.4044(6) 0.096(5) Uani 1 1 d . . .
H4A H 0.6044 0.2399 0.3853 0.116 Uiso 1 1 calc R . .
C5 C 0.3362(3) 0.1865(5) 0.3097(5) 0.0390(16) Uani 1 1 d . . .
C6 C 0.7220(6) 0.1465(11) 0.8958(9) 0.096(4) Uani 1 1 d . . .
H6A H 0.7044 0.1693 0.9124 0.115 Uiso 1 1 calc R . .
C7 C 0.2203(3) 0.1678(5) 0.1967(5) 0.0408(16) Uani 1 1 d . . .
C8 C 0.7226(3) 0.0518(5) 0.6196(4) 0.0402(17) Uani 1 1 d . . .
C9 C 0.0696(4) 0.1706(7) 0.0341(6) 0.064(3) Uani 1 1 d . . .
H9A H 0.0350 0.1894 -0.0141 0.077 Uiso 1 1 calc R . .
C10 C 0.2492(3) 0.1703(6) 0.2790(5) 0.0465(18) Uani 1 1 d . . .
H10A H 0.2300 0.1658 0.2966 0.056 Uiso 1 1 calc R . .
C11 C 0.1327(4) 0.1005(6) 0.1455(6) 0.051(2) Uani 1 1 d . . .
H11A H 0.1492 0.0619 0.1885 0.061 Uiso 1 1 calc R . .
C12 C 0.6997(5) 0.1411(10) 0.8172(7) 0.087(4) Uani 1 1 d . . .
H12A H 0.6647 0.1612 0.7706 0.104 Uiso 1 1 calc R . .
C13 C 0.6775(3) 0.0415(6) 0.6141(5) 0.056(2) Uani 1 1 d . . .
H13A H 0.6430 0.0243 0.5647 0.067 Uiso 1 1 calc R . .
C14 C 0.7737(3) 0.0776(5) 0.6935(5) 0.0426(17) Uani 1 1 d . . .
H14A H 0.8047 0.0838 0.6987 0.051 Uiso 1 1 calc R . .
C15 C 0.7791(3) 0.0943(5) 0.7604(5) 0.0429(17) Uani 1 1 d . . .
H15A H 0.8131 0.1131 0.8096 0.052 Uiso 1 1 calc R . .
C16 C 0.7165(3) 0.0350(5) 0.5473(4) 0.0456(19) Uani 1 1 d . . .
H16A H 0.7502 0.0539 0.5595 0.055 Uiso 1 1 calc R . .
H16B H 0.7122 -0.0266 0.5362 0.055 Uiso 1 1 calc R . .
C17 C 0.4503(3) 0.1756(4) 0.3241(4) 0.0348(15) Uani 1 1 d . . .
C18 C 0.3985(3) 0.1987(5) 0.3715(5) 0.0427(17) Uani 1 1 d . . .
H18A H 0.4070 0.2597 0.3752 0.051 Uiso 1 1 calc R . .
H18B H 0.4130 0.1801 0.4244 0.051 Uiso 1 1 calc R . .
C19 C 0.1209(4) 0.2029(7) 0.0681(5) 0.060(2) Uani 1 1 d . . .
H19A H 0.1279 0.2472 0.0476 0.072 Uiso 1 1 calc R . .
C20 C 0.6187(3) 0.0516(4) 0.4102(4) 0.0373(16) Uani 1 1 d . . .
H20A H 0.6092 -0.0067 0.3987 0.045 Uiso 1 1 calc R . .
C21 C 0.6820(3) 0.0559(7) 0.6793(5) 0.057(2) Uani 1 1 d . . .
H21A H 0.6513 0.0480 0.6744 0.068 Uiso 1 1 calc R . .
C22 C 0.3068(4) 0.1796(5) 0.3344(5) 0.0447(18) Uani 1 1 d . . .
H22A H 0.3263 0.1813 0.3898 0.054 Uiso 1 1 calc R . .
C24 C 0.7821(4) 0.0852(10) 0.8960(6) 0.089(4) Uani 1 1 d . . .
H24A H 0.8147 0.0583 0.9143 0.107 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.0331(3) 0.0171(3) 0.0324(3) 0.00000(19) 0.0263(3) 0.00220(19)
Mo2 0.0381(3) 0.0169(3) 0.0381(3) -0.0014(2) 0.0312(3) 0.0009(2)
Mo3 0.0239(3) 0.0175(3) 0.0246(3) -0.00221(18) 0.0134(2) -0.00244(18)
Mo4 0.0255(3) 0.0168(3) 0.0265(3) 0.00282(19) 0.0132(2) 0.00250(19)
V3 0.0156(4) 0.0180(5) 0.0080(4) 0.0007(3) 0.0086(4) 0.0025(3)
V2 0.0260(7) 0.0122(6) 0.0254(7) 0.000 0.0173(6) 0.000
Co1 0.0226(5) 0.0122(5) 0.0240(5) 0.000 0.0150(5) 0.000
V4 0.0095(4) 0.0177(5) 0.0162(4) 0.0045(3) 0.0098(4) 0.0020(3)
V1 0.0272(7) 0.0149(6) 0.0268(7) 0.000 0.0190(6) 0.000
P1 0.0163(9) 0.0099(9) 0.0160(9) 0.000 0.0111(8) 0.000
O1 0.040(3) 0.022(2) 0.037(3) -0.005(2) 0.010(2) -0.004(2)
O2 0.051(3) 0.021(2) 0.055(3) -0.005(2) 0.043(3) 0.000(2)
O3 0.021(2) 0.061(3) 0.036(3) 0.001(2) 0.020(2) 0.003(2)
O4 0.039(3) 0.058(3) 0.020(2) -0.010(2) 0.018(2) -0.029(2)
O5 0.028(2) 0.054(3) 0.043(3) 0.027(2) 0.025(2) 0.011(2)
O6 0.018(3) 0.012(3) 0.017(4) 0.001(3) 0.013(3) 0.002(3)
O7 0.119(6) 0.065(4) 0.042(3) -0.030(3) 0.059(4) -0.068(4)
O8 0.046(3) 0.062(3) 0.093(4) 0.045(3) 0.051(3) 0.015(2)
O9 0.082(3) 0.065(3) 0.037(2) 0.016(2) 0.039(2) 0.045(3)
O10 0.080(3) 0.060(3) 0.034(2) -0.008(2) 0.032(2) -0.044(3)
O11 0.027(2) 0.062(3) 0.039(3) -0.028(2) 0.023(2) -0.009(2)
O12 0.037(3) 0.081(4) 0.110(5) 0.076(4) 0.053(4) 0.034(3)
O13 0.079(3) 0.057(3) 0.037(2) -0.004(2) 0.038(2) -0.038(3)
O14 0.040(3) 0.055(3) 0.026(2) -0.012(2) 0.022(2) -0.027(2)
O15 0.044(3) 0.065(4) 0.021(2) -0.002(2) 0.023(2) -0.005(2)
O16 0.083(4) 0.019(2) 0.079(4) 0.001(2) 0.072(4) 0.005(2)
O17 0.013(3) 0.010(3) 0.012(3) 0.001(3) 0.008(3) 0.001(3)
O18 0.035(3) 0.022(2) 0.036(3) 0.0066(19) 0.014(2) 0.0047(19)
O19 0.018(4) 0.015(3) 0.019(4) 0.003(3) 0.014(3) 0.003(3)
O20 0.017(4) 0.018(4) 0.015(3) 0.003(3) 0.012(3) 0.003(3)
O21 0.031(3) 0.019(3) 0.034(3) 0.000 0.023(3) 0.000
O22 0.033(3) 0.071(4) 0.089(5) 0.058(4) 0.041(3) 0.018(3)
O23 0.037(3) 0.072(3) 0.089(4) -0.053(3) 0.038(3) -0.013(2)
O24 0.037(3) 0.014(3) 0.039(3) 0.000 0.027(3) 0.000
N6 0.066(5) 0.025(4) 0.066(5) 0.002(3) -0.019(4) -0.008(4)
N8 0.223(13) 0.029(4) 0.260(15) 0.019(6) 0.230(14) 0.017(6)
N1 0.054(4) 0.022(3) 0.049(4) 0.002(2) 0.042(3) -0.001(2)
N2 0.051(4) 0.040(3) 0.052(4) -0.004(3) 0.041(3) -0.005(3)
N3 0.028(3) 0.022(3) 0.031(3) -0.001(2) 0.012(3) 0.002(2)
N4 0.031(3) 0.027(3) 0.027(3) 0.001(2) 0.007(2) 0.004(2)
N5 0.059(5) 0.048(4) 0.074(5) -0.001(3) 0.053(4) 0.001(3)
N7 0.063(4) 0.030(3) 0.069(4) 0.001(3) 0.057(4) -0.002(3)
N9 0.034(3) 0.050(4) 0.037(3) 0.007(3) 0.018(3) 0.007(3)
N10 0.057(6) 0.196(15) 0.045(5) -0.017(6) 0.027(5) -0.011(7)
C23 0.168(13) 0.026(4) 0.204(15) 0.010(6) 0.174(13) 0.008(6)
C1 0.035(4) 0.040(4) 0.035(4) 0.007(3) 0.015(3) 0.002(3)
C2 0.066(6) 0.075(6) 0.062(5) -0.013(5) 0.057(5) -0.019(5)
C3 0.057(5) 0.079(6) 0.048(5) -0.017(4) 0.043(4) -0.023(5)
C4 0.073(7) 0.019(4) 0.060(6) 0.000(4) -0.011(5) 0.008(4)
C5 0.053(4) 0.031(4) 0.055(4) -0.001(3) 0.045(4) -0.003(3)
C6 0.089(9) 0.132(12) 0.098(10) -0.040(9) 0.075(9) -0.019(9)
C7 0.052(4) 0.033(4) 0.055(4) -0.002(3) 0.043(4) -0.005(3)
C8 0.035(4) 0.028(3) 0.032(4) 0.004(3) 0.012(3) 0.003(3)
C9 0.051(5) 0.088(7) 0.047(5) 0.005(5) 0.031(4) 0.001(5)
C10 0.050(4) 0.058(5) 0.054(5) 0.001(4) 0.044(4) -0.003(4)
C11 0.048(5) 0.050(5) 0.069(6) 0.011(4) 0.045(5) 0.005(4)
C12 0.049(6) 0.134(11) 0.068(7) 0.013(7) 0.036(6) 0.029(7)
C13 0.033(4) 0.070(6) 0.035(4) -0.001(4) 0.011(3) -0.015(4)
C14 0.028(3) 0.038(4) 0.043(4) 0.001(3) 0.016(3) 0.004(3)
C15 0.028(3) 0.047(4) 0.033(4) -0.007(3) 0.011(3) -0.001(3)
C16 0.033(4) 0.040(4) 0.033(4) 0.003(3) 0.010(3) 0.012(3)
C17 0.045(4) 0.025(3) 0.046(4) 0.000(3) 0.036(4) -0.002(3)
C18 0.057(5) 0.038(4) 0.058(5) -0.008(3) 0.049(4) -0.003(3)
C19 0.063(6) 0.069(6) 0.047(5) 0.009(4) 0.037(5) -0.007(5)
C20 0.031(3) 0.021(3) 0.035(4) -0.001(3) 0.012(3) 0.000(3)
C21 0.032(4) 0.080(6) 0.040(4) -0.002(4) 0.016(4) -0.014(4)
C22 0.059(5) 0.047(4) 0.047(4) 0.002(3) 0.043(4) 0.001(4)
C24 0.047(6) 0.159(12) 0.037(5) -0.011(6) 0.019(5) 0.018(7)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O16 1.659(5) . ?
Mo1 O13 1.799(5) . ?
Mo1 O22 1.818(5) . ?
Mo1 O11 2.031(5) 2_655 ?
Mo1 O4 2.045(5) . ?
Mo1 O20 2.462(7) 2_655 ?
Mo1 O6 2.460(7) . ?
Mo1 V1 3.0762(10) . ?
Mo2 O2 1.669(4) . ?
Mo2 O8 1.789(6) . ?
Mo2 O7 1.806(6) . ?
Mo2 O5 2.042(5) . ?
Mo2 O14 2.066(5) . ?
Mo2 O19 2.485(7) . ?
Mo2 O17 2.502(7) 2_655 ?
Mo2 V2 3.1021(10) . ?
Mo3 O1 1.673(5) . ?
Mo3 O12 1.787(5) . ?
Mo3 O9 1.808(6) . ?
Mo3 O5 2.031(5) . ?
Mo3 O14 2.046(5) 2_655 ?
Mo3 O19 2.462(7) . ?
Mo3 O17 2.489(7) . ?
Mo3 V2 3.0836(10) . ?
Mo4 O18 1.666(4) . ?
Mo4 O23 1.805(6) . ?
Mo4 O10 1.807(5) . ?
Mo4 O4 2.020(5) . ?
Mo4 O11 2.045(5) . ?
Mo4 O6 2.494(7) 2_655 ?
Mo4 O20 2.513(7) 2_655 ?
Mo4 V1 3.0828(10) . ?
V3 O15 1.597(5) . ?
V3 O23 1.899(6) . ?
V3 O8 1.916(6) . ?
V3 O12 1.928(6) . ?
V3 O22 1.936(6) 2_655 ?
V2 O24 1.645(6) . ?
V2 O5 1.930(4) 2_655 ?
V2 O5 1.930(4) . ?
V2 O14 1.928(4) . ?
V2 O14 1.928(4) 2_655 ?
V2 Mo3 3.0836(10) 2_655 ?
V2 Mo2 3.1021(10) 2_655 ?
Co1 O24 2.084(6) . ?
Co1 O21 2.094(6) 1_565 ?
Co1 N3 2.122(6) 2_655 ?
Co1 N3 2.122(6) . ?
Co1 N1 2.145(6) . ?
Co1 N1 2.145(6) 2_655 ?
V4 O3 1.598(4) . ?
V4 O7 1.911(5) 2_655 ?
V4 O10 1.916(5) . ?
V4 O13 1.919(6) . ?
V4 O9 1.935(6) . ?
V4 O17 2.471(7) . ?
V1 O21 1.644(6) . ?
V1 O4 1.925(5) . ?
V1 O4 1.925(5) 2_655 ?
V1 O11 1.930(5) . ?
V1 O11 1.930(5) 2_655 ?
V1 Mo1 3.0762(10) 2_655 ?
V1 Mo4 3.0828(10) 2_655 ?
P1 O17 1.531(7) . ?
P1 O17 1.531(7) 2_655 ?
P1 O20 1.533(7) . ?
P1 O20 1.533(7) 2_655 ?
P1 O6 1.546(7) . ?
P1 O6 1.546(7) 2_655 ?
P1 O19 1.547(7) . ?
P1 O19 1.547(7) 2_655 ?
O6 O20 1.761(10) 2_655 ?
O6 O19 1.776(10) 2_655 ?
O6 O20 1.812(10) . ?
O6 Mo4 2.494(7) 2_655 ?
O7 V4 1.911(5) 2_655 ?
O11 Mo1 2.031(5) 2_655 ?
O14 Mo3 2.046(5) 2_655 ?
O17 O20 1.744(10) 2_655 ?
O17 O19 1.764(10) . ?
O17 O19 1.807(10) 2_655 ?
O17 Mo2 2.502(7) 2_655 ?
O19 O6 1.776(10) 2_655 ?
O19 O17 1.807(10) 2_655 ?
O20 O17 1.744(10) 2_655 ?
O20 O6 1.761(10) 2_655 ?
O20 Mo1 2.462(7) 2_655 ?
O20 Mo4 2.513(7) 2_655 ?
O21 Co1 2.094(6) 1_545 ?
O22 V3 1.936(6) 2_655 ?
N6 C4 1.309(11) . ?
N6 N4 1.334(10) . ?
N8 C23 1.316(12) . ?
N8 N7 1.346(10) . ?
N1 C17 1.295(9) . ?
N1 C23 1.321(10) . ?
N2 C11 1.317(10) . ?
N2 C19 1.369(11) . ?
N2 C7 1.450(10) . ?
N3 C20 1.312(9) . ?
N3 C4 1.326(10) . ?
N4 C20 1.312(9) . ?
N4 C16 1.456(8) . ?
N5 C9 1.324(12) . ?
N5 C11 1.326(12) . ?
N7 C17 1.307(9) . ?
N7 C18 1.469(9) . ?
N9 C24 1.290(12) . ?
N9 C12 1.339(13) . ?
N9 C1 1.446(11) . ?
N10 C6 1.322(17) . ?
N10 C24 1.337(15) . ?
C23 C17 2.039(12) . ?
C1 C21 1.377(11) . ?
C1 C15 1.380(11) . ?
C2 C3 1.367(13) . ?
C2 C5 1.402(11) . ?
C2 H2A 0.9300 . ?
C3 C7 1.377(10) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 C22 1.384(10) . ?
C5 C18 1.492(11) . ?
C6 C12 1.369(17) . ?
C6 H6A 0.9300 . ?
C7 C10 1.383(11) . ?
C8 C13 1.382(12) . ?
C8 C14 1.386(10) . ?
C8 C16 1.504(11) . ?
C9 C19 1.366(13) . ?
C9 H9A 0.9300 . ?
C10 C22 1.377(11) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C21 1.368(13) . ?
C13 H13A 0.9300 . ?
C14 C15 1.396(12) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C24 H24A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16 Mo1 O13 103.3(3) . . ?
O16 Mo1 O22 103.0(3) . . ?
O13 Mo1 O22 96.1(3) . . ?
O16 Mo1 O11 98.4(3) . 2_655 ?
O13 Mo1 O11 155.3(3) . 2_655 ?
O22 Mo1 O11 90.4(2) . 2_655 ?
O16 Mo1 O4 98.2(3) . . ?
O13 Mo1 O4 89.5(2) . . ?
O22 Mo1 O4 156.1(3) . . ?
O11 Mo1 O4 75.68(18) 2_655 . ?
O16 Mo1 O20 157.2(3) . 2_655 ?
O13 Mo1 O20 65.9(3) . 2_655 ?
O22 Mo1 O20 98.2(3) . 2_655 ?
O11 Mo1 O20 89.6(2) 2_655 2_655 ?
O4 Mo1 O20 63.0(2) . 2_655 ?
O16 Mo1 O6 158.2(3) . . ?
O13 Mo1 O6 97.4(3) . . ?
O22 Mo1 O6 67.4(3) . . ?
O11 Mo1 O6 63.2(2) 2_655 . ?
O4 Mo1 O6 88.9(2) . . ?
O20 Mo1 O6 41.9(2) 2_655 . ?
O16 Mo1 V1 99.70(17) . . ?
O13 Mo1 V1 125.08(16) . . ?
O22 Mo1 V1 126.05(16) . . ?
O11 Mo1 V1 37.87(13) 2_655 . ?
O4 Mo1 V1 37.82(13) . . ?
O20 Mo1 V1 73.87(17) 2_655 . ?
O6 Mo1 V1 73.56(16) . . ?
O2 Mo2 O8 104.0(3) . . ?
O2 Mo2 O7 102.1(3) . . ?
O8 Mo2 O7 97.0(3) . . ?
O2 Mo2 O5 99.6(2) . . ?
O8 Mo2 O5 90.0(2) . . ?
O7 Mo2 O5 154.8(3) . . ?
O2 Mo2 O14 99.1(2) . . ?
O8 Mo2 O14 154.2(3) . . ?
O7 Mo2 O14 89.1(2) . . ?
O5 Mo2 O14 74.82(18) . . ?
O2 Mo2 O19 157.9(2) . . ?
O8 Mo2 O19 65.5(3) . . ?
O7 Mo2 O19 98.6(3) . . ?
O5 Mo2 O19 62.5(2) . . ?
O14 Mo2 O19 88.9(2) . . ?
O2 Mo2 O17 157.4(2) . 2_655 ?
O8 Mo2 O17 96.9(3) . 2_655 ?
O7 Mo2 O17 66.4(3) . 2_655 ?
O5 Mo2 O17 88.8(2) . 2_655 ?
O14 Mo2 O17 62.7(2) . 2_655 ?
O19 Mo2 O17 42.5(2) . 2_655 ?
O2 Mo2 V2 101.14(16) . . ?
O8 Mo2 V2 124.79(17) . . ?
O7 Mo2 V2 124.32(16) . . ?
O5 Mo2 V2 37.37(13) . . ?
O14 Mo2 V2 37.47(12) . . ?
O19 Mo2 V2 72.94(17) . . ?
O17 Mo2 V2 73.05(15) 2_655 . ?
O1 Mo3 O12 103.2(3) . . ?
O1 Mo3 O9 101.8(3) . . ?
O12 Mo3 O9 96.7(3) . . ?
O1 Mo3 O5 99.3(3) . . ?
O12 Mo3 O5 90.5(2) . . ?
O9 Mo3 O5 155.4(3) . . ?
O1 Mo3 O14 99.1(3) . 2_655 ?
O12 Mo3 O14 155.3(3) . 2_655 ?
O9 Mo3 O14 88.9(2) . 2_655 ?
O5 Mo3 O14 75.44(18) . 2_655 ?
O1 Mo3 O19 158.2(3) . . ?
O12 Mo3 O19 66.2(3) . . ?
O9 Mo3 O19 98.4(3) . . ?
O5 Mo3 O19 63.1(2) . . ?
O14 Mo3 O19 89.1(2) 2_655 . ?
O1 Mo3 O17 158.0(3) . . ?
O12 Mo3 O17 97.0(3) . . ?
O9 Mo3 O17 66.8(3) . . ?
O5 Mo3 O17 89.0(2) . . ?
O14 Mo3 O17 63.2(2) 2_655 . ?
O19 Mo3 O17 41.7(2) . . ?
O1 Mo3 V2 100.87(17) . . ?
O12 Mo3 V2 125.73(16) . . ?
O9 Mo3 V2 124.55(17) . . ?
O5 Mo3 V2 37.71(13) . . ?
O14 Mo3 V2 37.75(13) 2_655 . ?
O19 Mo3 V2 73.57(17) . . ?
O17 Mo3 V2 73.56(15) . . ?
O18 Mo4 O23 102.2(3) . . ?
O18 Mo4 O10 102.9(3) . . ?
O23 Mo4 O10 95.9(3) . . ?
O18 Mo4 O4 100.8(3) . . ?
O23 Mo4 O4 154.3(3) . . ?
O10 Mo4 O4 90.2(2) . . ?
O18 Mo4 O11 100.8(3) . . ?
O23 Mo4 O11 89.0(2) . . ?
O10 Mo4 O11 154.2(3) . . ?
O4 Mo4 O11 75.31(18) . . ?
O18 Mo4 O6 158.3(3) . 2_655 ?
O23 Mo4 O6 65.9(3) . 2_655 ?
O10 Mo4 O6 96.6(3) . 2_655 ?
O4 Mo4 O6 88.6(2) . 2_655 ?
O11 Mo4 O6 62.4(2) . 2_655 ?
O18 Mo4 O20 157.9(3) . 2_655 ?
O23 Mo4 O20 97.7(3) . 2_655 ?
O10 Mo4 O20 65.3(3) . 2_655 ?
O4 Mo4 O20 62.3(2) . 2_655 ?
O11 Mo4 O20 89.0(2) . 2_655 ?
O6 Mo4 O20 42.4(2) 2_655 2_655 ?
O18 Mo4 V1 102.65(17) . . ?
O23 Mo4 V1 124.50(18) . . ?
O10 Mo4 V1 125.10(17) . . ?
O4 Mo4 V1 37.52(13) . . ?
O11 Mo4 V1 37.81(13) . . ?
O6 Mo4 V1 73.01(16) 2_655 . ?
O20 Mo4 V1 73.11(16) 2_655 . ?
O15 V3 O23 99.7(3) . . ?
O15 V3 O8 103.7(3) . . ?
O23 V3 O8 156.7(3) . . ?
O15 V3 O12 100.8(3) . . ?
O23 V3 O12 89.7(3) . . ?
O8 V3 O12 86.5(2) . . ?
O15 V3 O22 101.3(3) . 2_655 ?
O23 V3 O22 87.4(2) . 2_655 ?
O8 V3 O22 87.5(3) . 2_655 ?
O12 V3 O22 157.9(3) . 2_655 ?
O24 V2 O5 113.94(18) . 2_655 ?
O24 V2 O5 113.94(18) . . ?
O5 V2 O5 132.1(4) 2_655 . ?
O24 V2 O14 113.72(18) . . ?
O5 V2 O14 80.58(19) 2_655 . ?
O5 V2 O14 80.6(2) . . ?
O24 V2 O14 113.72(18) . 2_655 ?
O5 V2 O14 80.6(2) 2_655 2_655 ?
O5 V2 O14 80.58(19) . 2_655 ?
O14 V2 O14 132.6(4) . 2_655 ?
O24 V2 Mo3 121.07(3) . 2_655 ?
O5 V2 Mo3 40.07(14) 2_655 2_655 ?
O5 V2 Mo3 110.27(17) . 2_655 ?
O14 V2 Mo3 40.53(14) . 2_655 ?
O14 V2 Mo3 110.18(17) 2_655 2_655 ?
O24 V2 Mo3 121.07(3) . . ?
O5 V2 Mo3 110.27(17) 2_655 . ?
O5 V2 Mo3 40.07(14) . . ?
O14 V2 Mo3 110.18(17) . . ?
O14 V2 Mo3 40.53(14) 2_655 . ?
Mo3 V2 Mo3 117.86(5) 2_655 . ?
O24 V2 Mo2 121.28(2) . . ?
O5 V2 Mo2 110.19(17) 2_655 . ?
O5 V2 Mo2 39.96(14) . . ?
O14 V2 Mo2 40.69(14) . . ?
O14 V2 Mo2 109.91(17) 2_655 . ?
Mo3 V2 Mo2 74.92(3) 2_655 . ?
Mo3 V2 Mo2 73.99(3) . . ?
O24 V2 Mo2 121.28(2) . 2_655 ?
O5 V2 Mo2 39.96(14) 2_655 2_655 ?
O5 V2 Mo2 110.19(17) . 2_655 ?
O14 V2 Mo2 109.91(17) . 2_655 ?
O14 V2 Mo2 40.69(14) 2_655 2_655 ?
Mo3 V2 Mo2 73.99(3) 2_655 2_655 ?
Mo3 V2 Mo2 74.92(3) . 2_655 ?
Mo2 V2 Mo2 117.44(5) . 2_655 ?
O24 Co1 O21 180.000(1) . 1_565 ?
O24 Co1 N3 91.24(14) . 2_655 ?
O21 Co1 N3 88.76(14) 1_565 2_655 ?
O24 Co1 N3 91.24(14) . . ?
O21 Co1 N3 88.76(14) 1_565 . ?
N3 Co1 N3 177.5(3) 2_655 . ?
O24 Co1 N1 89.58(14) . . ?
O21 Co1 N1 90.42(14) 1_565 . ?
N3 Co1 N1 87.7(3) 2_655 . ?
N3 Co1 N1 92.3(3) . . ?
O24 Co1 N1 89.58(14) . 2_655 ?
O21 Co1 N1 90.42(14) 1_565 2_655 ?
N3 Co1 N1 92.3(3) 2_655 2_655 ?
N3 Co1 N1 87.7(3) . 2_655 ?
N1 Co1 N1 179.2(3) . 2_655 ?
O3 V4 O7 100.8(3) . 2_655 ?
O3 V4 O10 100.9(3) . . ?
O7 V4 O10 158.3(3) 2_655 . ?
O3 V4 O13 101.4(3) . . ?
O7 V4 O13 89.2(3) 2_655 . ?
O10 V4 O13 87.0(2) . . ?
O3 V4 O9 99.6(3) . . ?
O7 V4 O9 87.0(2) 2_655 . ?
O10 V4 O9 89.0(3) . . ?
O13 V4 O9 159.1(3) . . ?
O3 V4 O17 159.7(2) . . ?
O7 V4 O17 65.9(3) 2_655 . ?
O10 V4 O17 93.1(3) . . ?
O13 V4 O17 94.0(3) . . ?
O9 V4 O17 65.7(3) . . ?
O21 V1 O4 114.17(19) . . ?
O21 V1 O4 114.17(19) . 2_655 ?
O4 V1 O4 131.7(4) . 2_655 ?
O21 V1 O11 113.6(2) . . ?
O4 V1 O11 80.2(2) . . ?
O4 V1 O11 80.9(2) 2_655 . ?
O21 V1 O11 113.6(2) . 2_655 ?
O4 V1 O11 80.9(2) . 2_655 ?
O4 V1 O11 80.2(2) 2_655 2_655 ?
O11 V1 O11 132.7(4) . 2_655 ?
O21 V1 Mo1 121.19(3) . . ?
O4 V1 Mo1 40.65(13) . . ?
O4 V1 Mo1 109.55(17) 2_655 . ?
O11 V1 Mo1 110.37(18) . . ?
O11 V1 Mo1 40.24(14) 2_655 . ?
O21 V1 Mo1 121.19(3) . 2_655 ?
O4 V1 Mo1 109.55(17) . 2_655 ?
O4 V1 Mo1 40.65(13) 2_655 2_655 ?
O11 V1 Mo1 40.24(14) . 2_655 ?
O11 V1 Mo1 110.37(18) 2_655 2_655 ?
Mo1 V1 Mo1 117.62(5) . 2_655 ?
O21 V1 Mo4 120.91(3) . . ?
O4 V1 Mo4 39.73(14) . . ?
O4 V1 Mo4 110.39(17) 2_655 . ?
O11 V1 Mo4 40.52(14) . . ?
O11 V1 Mo4 110.38(17) 2_655 . ?
Mo1 V1 Mo4 74.57(3) . . ?
Mo1 V1 Mo4 74.58(3) 2_655 . ?
O21 V1 Mo4 120.91(3) . 2_655 ?
O4 V1 Mo4 110.39(17) . 2_655 ?
O4 V1 Mo4 39.73(14) 2_655 2_655 ?
O11 V1 Mo4 110.38(18) . 2_655 ?
O11 V1 Mo4 40.52(14) 2_655 2_655 ?
Mo1 V1 Mo4 74.58(3) . 2_655 ?
Mo1 V1 Mo4 74.57(3) 2_655 2_655 ?
Mo4 V1 Mo4 118.18(5) . 2_655 ?
O17 P1 O17 110.6(5) . 2_655 ?
O17 P1 O20 178.7(3) . . ?
O17 P1 O20 69.4(4) 2_655 . ?
O17 P1 O20 69.4(4) . 2_655 ?
O17 P1 O20 178.7(3) 2_655 2_655 ?
O20 P1 O20 110.6(5) . 2_655 ?
O17 P1 O6 109.0(4) . . ?
O17 P1 O6 109.1(4) 2_655 . ?
O20 P1 O6 72.1(4) . . ?
O20 P1 O6 69.8(4) 2_655 . ?
O17 P1 O6 109.1(4) . 2_655 ?
O17 P1 O6 109.0(4) 2_655 2_655 ?
O20 P1 O6 69.8(4) . 2_655 ?
O20 P1 O6 72.1(4) 2_655 2_655 ?
O6 P1 O6 109.9(5) . 2_655 ?
O17 P1 O19 69.9(4) . . ?
O17 P1 O19 71.9(4) 2_655 . ?
O20 P1 O19 108.9(4) . . ?
O20 P1 O19 109.2(4) 2_655 . ?
O6 P1 O19 178.8(4) . . ?
O6 P1 O19 70.1(4) 2_655 . ?
O17 P1 O19 71.9(4) . 2_655 ?
O17 P1 O19 69.9(4) 2_655 2_655 ?
O20 P1 O19 109.2(4) . 2_655 ?
O20 P1 O19 108.9(4) 2_655 2_655 ?
O6 P1 O19 70.1(4) . 2_655 ?
O6 P1 O19 178.8(4) 2_655 2_655 ?
O19 P1 O19 109.9(5) . 2_655 ?
V1 O4 Mo4 102.7(2) . . ?
V1 O4 Mo1 101.5(2) . . ?
Mo4 O4 Mo1 133.2(3) . . ?
V2 O5 Mo3 102.2(2) . . ?
V2 O5 Mo2 102.7(2) . . ?
Mo3 O5 Mo2 132.1(3) . . ?
P1 O6 O20 54.8(3) . 2_655 ?
P1 O6 O19 55.0(3) . 2_655 ?
O20 O6 O19 90.2(5) 2_655 2_655 ?
P1 O6 O20 53.6(3) . . ?
O20 O6 O20 89.8(4) 2_655 . ?
O19 O6 O20 88.8(4) 2_655 . ?
P1 O6 Mo1 123.8(4) . . ?
O20 O6 Mo1 69.1(3) 2_655 . ?
O19 O6 Mo1 128.8(4) 2_655 . ?
O20 O6 Mo1 134.9(4) . . ?
P1 O6 Mo4 122.9(4) . 2_655 ?
O20 O6 Mo4 135.4(4) 2_655 2_655 ?
O19 O6 Mo4 126.6(4) 2_655 2_655 ?
O20 O6 Mo4 69.3(3) . 2_655 ?
Mo1 O6 Mo4 97.7(2) . 2_655 ?
Mo2 O7 V4 138.9(4) . 2_655 ?
Mo2 O8 V3 141.7(4) . . ?
Mo3 O9 V4 138.0(4) . . ?
Mo4 O10 V4 140.5(4) . . ?
V1 O11 Mo1 101.9(2) . 2_655 ?
V1 O11 Mo4 101.7(2) . . ?
Mo1 O11 Mo4 132.5(3) 2_655 . ?
Mo3 O12 V3 140.4(4) . . ?
Mo1 O13 V4 139.9(4) . . ?
V2 O14 Mo3 101.7(2) . 2_655 ?
V2 O14 Mo2 101.8(2) . . ?
Mo3 O14 Mo2 132.3(3) 2_655 . ?
P1 O17 O20 55.4(3) . 2_655 ?
P1 O17 O19 55.4(3) . . ?
O20 O17 O19 91.4(4) 2_655 . ?
P1 O17 O19 54.5(3) . 2_655 ?
O20 O17 O19 89.8(4) 2_655 2_655 ?
O19 O17 O19 90.3(4) . 2_655 ?
P1 O17 V4 125.0(4) . . ?
O20 O17 V4 69.6(3) 2_655 . ?
O19 O17 V4 131.8(4) . . ?
O19 O17 V4 131.5(4) 2_655 . ?
P1 O17 Mo3 123.7(4) . . ?
O20 O17 Mo3 129.1(4) 2_655 . ?
O19 O17 Mo3 68.3(3) . . ?
O19 O17 Mo3 134.0(4) 2_655 . ?
V4 O17 Mo3 89.6(2) . . ?
P1 O17 Mo2 122.5(3) . 2_655 ?
O20 O17 Mo2 126.2(4) 2_655 2_655 ?
O19 O17 Mo2 134.7(4) . 2_655 ?
O19 O17 Mo2 68.2(3) 2_655 2_655 ?
V4 O17 Mo2 88.8(2) . 2_655 ?
Mo3 O17 Mo2 97.8(2) . 2_655 ?
P1 O19 O17 54.6(3) . . ?
P1 O19 O6 54.9(3) . 2_655 ?
O17 O19 O6 90.2(4) . 2_655 ?
P1 O19 O17 53.6(3) . 2_655 ?
O17 O19 O17 89.6(4) . 2_655 ?
O6 O19 O17 88.7(4) 2_655 2_655 ?
P1 O19 Mo3 124.5(4) . . ?
O17 O19 Mo3 69.9(3) . . ?
O6 O19 Mo3 129.1(4) 2_655 . ?
O17 O19 Mo3 135.2(4) 2_655 . ?
P1 O19 Mo2 122.8(4) . . ?
O17 O19 Mo2 135.7(4) . . ?
O6 O19 Mo2 126.1(4) 2_655 . ?
O17 O19 Mo2 69.3(3) 2_655 . ?
Mo3 O19 Mo2 97.6(3) . . ?
P1 O20 O17 55.2(3) . 2_655 ?
P1 O20 O6 55.5(3) . 2_655 ?
O17 O20 O6 91.3(5) 2_655 2_655 ?
P1 O20 O6 54.3(3) . . ?
O17 O20 O6 89.6(4) 2_655 . ?
O6 O20 O6 90.2(4) 2_655 . ?
P1 O20 Mo1 124.4(4) . 2_655 ?
O17 O20 Mo1 129.4(4) 2_655 2_655 ?
O6 O20 Mo1 69.0(3) 2_655 2_655 ?
O6 O20 Mo1 134.2(4) . 2_655 ?
P1 O20 Mo4 122.4(4) . 2_655 ?
O17 O20 Mo4 126.6(4) 2_655 2_655 ?
O6 O20 Mo4 134.3(4) 2_655 2_655 ?
O6 O20 Mo4 68.2(3) . 2_655 ?
Mo1 O20 Mo4 97.2(3) 2_655 2_655 ?
V1 O21 Co1 180.0 . 1_545 ?
Mo1 O22 V3 137.5(4) . 2_655 ?
Mo4 O23 V3 140.5(4) . . ?
V2 O24 Co1 180.000(1) . . ?
C4 N6 N4 102.3(7) . . ?
C23 N8 N7 102.1(7) . . ?
C17 N1 C23 102.4(7) . . ?
C17 N1 Co1 128.8(4) . . ?
C23 N1 Co1 128.1(5) . . ?
C11 N2 C19 108.0(7) . . ?
C11 N2 C7 124.8(7) . . ?
C19 N2 C7 127.2(7) . . ?
C20 N3 C4 101.7(6) . . ?
C20 N3 Co1 130.1(5) . . ?
C4 N3 Co1 128.2(5) . . ?
C20 N4 N6 109.2(6) . . ?
C20 N4 C16 130.5(6) . . ?
N6 N4 C16 119.9(6) . . ?
C9 N5 C11 108.9(8) . . ?
C17 N7 N8 108.5(6) . . ?
C17 N7 C18 131.0(6) . . ?
N8 N7 C18 120.4(6) . . ?
C24 N9 C12 109.1(9) . . ?
C24 N9 C1 125.0(8) . . ?
C12 N9 C1 125.8(8) . . ?
C6 N10 C24 107.9(10) . . ?
N8 C23 N1 114.9(8) . . ?
N8 C23 C17 76.5(6) . . ?
N1 C23 C17 38.4(4) . . ?
C21 C1 C15 121.4(8) . . ?
C21 C1 N9 119.9(8) . . ?
C15 C1 N9 118.7(7) . . ?
C3 C2 C5 121.7(7) . . ?
C3 C2 H2A 119.2 . . ?
C5 C2 H2A 119.2 . . ?
C2 C3 C7 119.0(8) . . ?
C2 C3 H3A 120.5 . . ?
C7 C3 H3A 120.5 . . ?
N6 C4 N3 115.4(7) . . ?
N6 C4 H4A 122.3 . . ?
N3 C4 H4A 122.3 . . ?
C22 C5 C2 117.6(7) . . ?
C22 C5 C18 120.0(7) . . ?
C2 C5 C18 122.3(6) . . ?
N10 C6 C12 107.3(10) . . ?
N10 C6 H6A 126.3 . . ?
C12 C6 H6A 126.3 . . ?
C3 C7 C10 121.1(8) . . ?
C3 C7 N2 119.9(7) . . ?
C10 C7 N2 119.0(6) . . ?
C13 C8 C14 118.5(8) . . ?
C13 C8 C16 120.9(7) . . ?
C14 C8 C16 120.6(7) . . ?
N5 C9 C19 107.9(9) . . ?
N5 C9 H9A 126.0 . . ?
C19 C9 H9A 126.0 . . ?
C22 C10 C7 119.0(7) . . ?
C22 C10 H10A 120.5 . . ?
C7 C10 H10A 120.5 . . ?
N2 C11 N5 109.1(8) . . ?
N2 C11 H11A 125.4 . . ?
N5 C11 H11A 125.4 . . ?
N9 C12 C6 106.4(10) . . ?
N9 C12 H12A 126.8 . . ?
C6 C12 H12A 126.8 . . ?
C21 C13 C8 121.9(7) . . ?
C21 C13 H13A 119.0 . . ?
C8 C13 H13A 119.0 . . ?
C8 C14 C15 120.5(7) . . ?
C8 C14 H14A 119.8 . . ?
C15 C14 H14A 119.7 . . ?
C1 C15 C14 118.8(7) . . ?
C1 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
N4 C16 C8 110.9(6) . . ?
N4 C16 H16A 109.5 . . ?
C8 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
C8 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
N1 C17 N7 112.0(6) . . ?
N1 C17 C23 39.3(4) . . ?
N7 C17 C23 72.8(5) . . ?
N7 C18 C5 112.0(6) . . ?
N7 C18 H18A 109.2 . . ?
C5 C18 H18A 109.2 . . ?
N7 C18 H18B 109.2 . . ?
C5 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N2 C19 C9 106.1(8) . . ?
N2 C19 H19A 127.0 . . ?
C9 C19 H19A 127.0 . . ?
N4 C20 N3 111.3(6) . . ?
N4 C20 H20A 124.3 . . ?
N3 C20 H20A 124.3 . . ?
C13 C21 C1 118.9(8) . . ?
C13 C21 H21A 120.6 . . ?
C1 C21 H21A 120.6 . . ?
C10 C22 C5 121.6(7) . . ?
C10 C22 H22A 119.2 . . ?
C5 C22 H22A 119.2 . . ?
N9 C24 N10 109.2(10) . . ?
N9 C24 H24A 125.4 . . ?
N10 C24 H24A 125.4 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.556
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.177
_database_code_depnum_ccdc_archive 'CCDC 933914'