# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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
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#  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_x

_vrf_PLAT306_x                   
;
PROBLEM:Isolated Oxygen Atom (H-atoms Missing ?) .......        O03 Check 
RESPONSE:The hydrogen atoms of the water molecules could not 
be directly located from the difference Fourier maps 
because of the presence of too many heavy atoms in the structures. 
When we provide the formula in CIF files, 
these hydrogen atoms are directly added according to the 
principle of charge balance and the case that one 
water molecule have two hydrogen atoms. 
However, there are not the atomic coordinates 
of these hydrogen atoms in CIF texts, which results 
in the discrepancy between the proposed formula and 
the formula obtained from single crystal analyses. 
This phenomenon is also very common in polyoxometalate chemistry 
(such as Chem. Eur. J. 2008, 14, 9223-9239; 
Inorg. Chem. 2007, 46, 4569 C4574; 
Inorg. Chem. 2006, 45, 4313 C4315). 

;
_vrf_PLAT395_x                   
;
PLAT395_ALERT_2_B Deviating  X-O-Y  Angle from 120 Deg for   *O24W      179.2 Degree
RESPONSE:These alerts are generated because there is a large 
amount of disorder in the structure. 

PLAT395_ALERT_2_B Deviating  X-O-Y  Angle from 120 Deg for   *O25B      177.8 Degree
RESPONSE:These alerts are generated because there is a large 
amount of disorder in the structure.
;

# end Validation Reply Form  
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H290 Cu17 Mo46 N19 Na O317 V18'
_chemical_formula_weight         12063.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
V V 0.3005 0.5294 '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'
Na Na 0.0362 0.0249 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pnnm '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   28.2107(14)
_cell_length_b                   23.9375(12)
_cell_length_c                   26.1899(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     17685.9(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7150
_cell_measurement_theta_min      2.223
_cell_measurement_theta_max      21.1

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11178
_exptl_absorpt_coefficient_mu    3.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            90153
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.00
_reflns_number_total             15938
_reflns_number_gt                9973
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.
The command °omit-2 50+- was used to omit the weak reflections above 50 degree.
The contributions of the seriously disordered solvent molecules to the X-ray 
diffraction patterns were estimated by using PLATON/SQUEEZE tool, that is 145 electrons
per formula unit, Lattice solvent water molecules (10 electrons/H2O) was present, and the electrons 
recovered by SQUEEZE have been assigned as 14.5 water molecules per formula unit, these water molecules 
have been included in the formula for the calculation of intensive properties.
The 'sadi' command was used to make v5-o58, v5b-o58b, v5-o59, v5b-o59b have 
approximate distance. The 'simu' command was used to make the atoms move in similar 
directions with approximately similar amplitudes. The 'isor' command was used to restrain 
atoms with ADP and NPD problems. The °EADP+- command was used to make the v5 and v5b atoms 
have the same ADP values. The H atoms on O atoms were not located but 
included in the molecular formulae directly. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+350.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15938
_refine_ls_number_parameters     940
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.001

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 0.34486(6) 0.84031(6) 0.0000 0.0332(4) Uani 1 2 d S . .
Mo2 Mo 0.28545(4) 0.93568(4) 0.06922(4) 0.0355(3) Uani 1 1 d . A .
Mo3 Mo 0.09430(6) 0.83296(7) 0.0000 0.0346(4) Uani 1 2 d S . .
Mo4 Mo 0.21547(7) 1.01621(6) 0.0000 0.0409(4) Uani 1 2 d S . .
Mo5 Mo 0.32911(4) 0.62078(5) 0.25967(4) 0.0407(3) Uani 1 1 d . A .
Mo6 Mo 0.14946(4) 0.93207(5) 0.06931(4) 0.0363(3) Uani 1 1 d . A .
Mo7 Mo 0.28425(4) 0.64998(5) 0.14726(4) 0.0386(3) Uani 1 1 d . A .
Mo8 Mo 0.32209(4) 0.72829(5) 0.34228(4) 0.0389(3) Uani 1 1 d . A .
Mo9 Mo 0.16669(4) 0.64225(5) 0.14428(4) 0.0412(3) Uani 1 1 d . A .
Mo10 Mo 0.12057(4) 0.60449(5) 0.25452(5) 0.0425(3) Uani 1 1 d . A .
Mo11 Mo 0.11322(4) 0.70983(5) 0.33838(4) 0.0429(3) Uani 1 1 d . A .
Mo12 Mo 0.15339(5) 0.83145(6) 0.29042(5) 0.0507(3) Uani 1 1 d . A .
Mo13 Mo 0.26988(5) 0.84019(6) 0.29136(5) 0.0600(4) Uani 1 1 d . A .
Cu1 Cu 0.27717(5) 0.79591(6) 0.10848(5) 0.0295(3) Uani 1 1 d . A .
Cu2 Cu 0.21408(5) 0.87614(6) 0.17419(5) 0.0316(3) Uani 1 1 d . A .
Cu3 Cu 0.16300(5) 0.79038(6) 0.10705(5) 0.0308(3) Uani 1 1 d . A .
Cu4 Cu -0.03079(5) 0.73640(7) 0.24392(6) 0.0447(4) Uani 1 1 d . . .
Cu5 Cu 0.2081(10) 0.8426(6) 0.5000 0.044(3) Uani 0.50 2 d SP . .
Na1 Na 0.210(3) 0.830(2) 0.5000 0.044(3) Uani 0.50 2 d SP . .
V1 V 0.21944(10) 0.83156(11) 0.0000 0.0275(6) Uani 1 2 d S . .
V2 V 0.21978(7) 0.70224(8) 0.25945(7) 0.0289(4) Uani 1 1 d . A .
V3 V 0.09160(7) 0.73969(9) 0.20928(8) 0.0361(5) Uani 1 1 d . A .
V4 V 0.34709(7) 0.75798(9) 0.21539(8) 0.0328(5) Uani 1 1 d . A .
O1 O 0.1692(3) 0.5913(3) 0.2083(3) 0.039(2) Uani 1 1 d D . .
O2 O 0.1190(3) 0.6741(3) 0.1943(3) 0.038(2) Uani 1 1 d . . .
O3 O 0.2699(3) 0.6795(3) 0.2904(3) 0.0322(19) Uani 1 1 d . . .
O4 O 0.2837(3) 0.5996(3) 0.2109(3) 0.042(2) Uani 1 1 d D . .
O5 O 0.3589(3) 0.6830(3) 0.2967(3) 0.038(2) Uani 1 1 d . . .
O6 O 0.2687(3) 0.7790(3) 0.3519(3) 0.040(2) Uani 1 1 d . . .
O7 O 0.1601(3) 0.7687(4) 0.3501(3) 0.040(2) Uani 1 1 d . . .
O8 O 0.3162(3) 0.7822(3) 0.2719(3) 0.0334(19) Uani 1 1 d . . .
O9 O 0.2152(3) 0.7722(3) 0.2630(3) 0.0346(19) Uani 1 1 d . . .
O10 O 0.0829(3) 0.6612(3) 0.2909(3) 0.040(2) Uani 1 1 d . . .
O11 O 0.1143(3) 0.7658(3) 0.2691(3) 0.0339(19) Uani 1 1 d . . .
O12 O 0.1317(3) 0.5992(4) 0.1103(4) 0.054(3) Uani 1 1 d . . .
O13 O 0.2272(3) 0.6147(4) 0.1250(3) 0.042(2) Uani 1 1 d . . .
O14 O 0.2812(3) 0.7114(3) 0.1120(3) 0.039(2) Uani 1 1 d . . .
O15 O 0.2189(3) 0.7979(3) 0.1534(3) 0.0295(18) Uani 1 1 d . . .
O16 O 0.1145(3) 0.7928(3) 0.0530(3) 0.0342(19) Uani 1 1 d . . .
O17 O 0.1568(3) 0.8624(4) 0.2313(3) 0.047(2) Uani 1 1 d . . .
O18 O 0.2102(3) 0.8586(3) 0.3209(3) 0.037(2) Uani 1 1 d . . .
O19 O 0.2222(3) 0.6877(3) 0.1952(3) 0.0348(19) Uani 1 1 d . . .
O20 O 0.3262(3) 0.6892(3) 0.1989(3) 0.035(2) Uani 1 1 d . . .
O21 O 0.3319(3) 0.7984(4) 0.1684(3) 0.045(2) Uani 1 1 d . . .
O22 O 0.1658(3) 0.8786(3) 0.1139(3) 0.041(2) Uani 1 1 d . . .
O23 O 0.2718(3) 0.8816(3) 0.1130(3) 0.038(2) Uani 1 1 d . . .
O24 O 0.2198(3) 0.7903(3) 0.0511(3) 0.0359(19) Uani 1 1 d . . .
O25 O 0.1302(3) 0.6653(4) 0.3855(3) 0.051(2) Uani 1 1 d . . .
O26 O 0.1369(3) 0.5619(4) 0.3039(4) 0.053(3) Uani 1 1 d . . .
O27 O 0.1716(3) 0.6710(3) 0.2875(3) 0.0336(19) Uani 1 1 d . . .
O28 O 0.3084(3) 0.6827(4) 0.3902(3) 0.049(2) Uani 1 1 d . . .
O29 O 0.3158(3) 0.5768(4) 0.3088(3) 0.050(2) Uani 1 1 d . . .
O30 O 0.0334(3) 0.7349(4) 0.2095(4) 0.050(2) Uani 1 1 d . . .
O31 O 0.3262(3) 0.7996(3) 0.0538(3) 0.0342(19) Uani 1 1 d . . .
O32 O 0.3431(3) 0.9106(3) 0.0479(3) 0.041(2) Uani 1 1 d . . .
O33 O 0.4052(4) 0.8345(6) 0.0000 0.052(4) Uani 1 2 d S . .
O34 O 0.2701(4) 0.8748(4) 0.0000 0.030(3) Uani 1 2 d S . .
O35 O 0.3799(3) 0.5956(4) 0.2345(4) 0.056(3) Uani 1 1 d . . .
O36 O 0.3048(3) 0.8842(4) 0.3211(3) 0.047(2) Uani 1 1 d . . .
O37 O 0.1065(3) 0.7832(4) 0.1641(3) 0.052(3) Uani 1 1 d . . .
O38 O 0.2624(3) 0.8694(3) 0.2314(3) 0.040(2) Uani 1 1 d . . .
O39 O 0.1650(3) 0.7037(4) 0.1092(3) 0.046(2) Uani 1 1 d . . .
O40 O 0.0735(3) 0.5718(4) 0.2265(4) 0.058(3) Uani 1 1 d . . .
O41 O 0.0644(3) 0.7417(4) 0.3620(3) 0.053(3) Uani 1 1 d . . .
O43 O 0.0933(3) 0.9034(3) 0.0487(3) 0.042(2) Uani 1 1 d . . .
O42 O 0.2110(4) 0.9566(3) 0.1878(3) 0.051(2) Uani 1 1 d . . .
O44 O 0.1674(4) 0.8719(4) 0.0000 0.030(3) Uani 1 2 d S . .
O45 O 0.3666(3) 0.7676(4) 0.3670(3) 0.052(2) Uani 1 1 d . . .
O46 O 0.3247(3) 0.6120(4) 0.1151(3) 0.051(2) Uani 1 1 d . . .
O47 O 0.4051(3) 0.7605(4) 0.2213(4) 0.051(2) Uani 1 1 d . . .
O48 O 0.1127(3) 0.8683(4) 0.3219(4) 0.053(3) Uani 1 1 d . . .
O49 O 0.0336(4) 0.8241(6) 0.0000 0.050(3) Uani 1 2 d S . .
O50 O 0.1342(4) 0.9866(4) 0.1065(3) 0.054(3) Uani 1 1 d . . .
O53 O 0.2167(3) 0.9490(3) 0.0573(3) 0.036(2) Uani 1 1 d . . .
O54 O 0.1516(4) 0.9834(4) 0.0000 0.041(3) Uani 1 2 d S . .
O55 O 0.2803(5) 0.9875(5) 0.0000 0.041(3) Uani 1 2 d S . .
O56 O 0.2146(4) 1.0618(3) 0.0506(3) 0.054(3) Uani 1 1 d . . .
O57 O 0.2999(3) 0.9900(3) 0.1068(3) 0.050(2) Uani 1 1 d . . .
O1W O -0.0478(3) 0.8007(4) 0.2011(4) 0.056(3) Uani 1 1 d . . .
O2W O -0.0608(4) 0.6731(5) 0.1839(5) 0.083(4) Uani 1 1 d . . .
O3W O -0.0125(3) 0.6707(4) 0.2855(4) 0.058(3) Uani 1 1 d . . .
O4W O -0.0015(4) 0.7992(6) 0.3027(5) 0.095(4) Uani 1 1 d . . .
O5W O 0.1385(8) 0.8186(16) 0.5000 0.193(15) Uani 1 2 d S A .
O14W O 0.2802(9) 0.821(2) 0.5000 0.27(2) Uani 1 2 d S A .
O15W O 0.2043(16) 0.9347(19) 0.5000 0.29(2) Uiso 1 2 d S A .
O6W O 0.0187(5) 0.6207(7) 0.1403(6) 0.041(4) Uani 0.50 1 d P . .
O7W O 0.3323(7) 0.8726(11) 0.4274(6) 0.078(7) Uani 0.50 1 d P . .
O8W O 0.4013(7) 0.7214(11) 0.0784(9) 0.106(11) Uani 0.50 1 d P . .
O9W O 0.0561(9) 1.0465(11) 0.1801(10) 0.099(9) Uani 0.50 1 d P . .
O10W O 0.1082(6) 1.1042(6) 0.0986(8) 0.151(7) Uani 1 1 d . . .
O11W O 0.4290(5) 0.6450(7) 0.1468(6) 0.041(4) Uani 0.50 1 d P . .
O12W O 0.2756(4) 1.1039(4) 0.1318(4) 0.078(3) Uani 1 1 d . . .
O13W O 0.1523(5) 0.4330(6) 0.2996(7) 0.137(6) Uani 1 1 d . . .
V5 V 0.21363(10) 0.77940(13) 0.39007(10) 0.0465(8) Uani 0.853(4) 1 d PD A 1
O58 O 0.2088(4) 0.8333(5) 0.4270(4) 0.066(3) Uani 0.853(4) 1 d PD A 1
O59 O 0.2164(4) 0.7255(5) 0.4262(4) 0.066(4) Uani 0.853(4) 1 d PD A 1
O60 O 0.2354(7) 0.4981(8) 0.2367(7) 0.135(7) Uiso 0.853(4) 1 d P A 1
V5B V 0.2283(5) 0.5528(7) 0.2149(5) 0.0465(8) Uani 0.147(4) 1 d PD A 2
O58B O 0.2319(7) 0.5063(12) 0.1699(13) 0.066(3) Uani 0.147(4) 1 d PD A 2
O59B O 0.2287(7) 0.5193(15) 0.2680(11) 0.066(4) Uani 0.147(4) 1 d PD A 2
O16W O 0.0000 0.5000 0.271(3) 0.04(2) Uani 0.147(4) 2 d SPU A 2
O17W O 0.190(3) 0.616(4) 0.5000 0.06(3) Uani 0.147(4) 2 d SPU A 2
O18W O 0.2034(11) 0.9558(13) 0.3787(12) 0.121(10) Uiso 0.50 1 d P . .
O19W O 0.0462(8) 0.7027(10) 0.0717(9) 0.089(8) Uani 0.50 1 d P . .
O20W O 0.0836(8) 0.8548(10) 0.4239(9) 0.084(7) Uiso 0.50 1 d P . .
O21W O 0.4257(9) 0.8497(11) 0.1325(10) 0.100(8) Uiso 0.50 1 d P . .
O22W O 0.0842(8) 0.4280(10) 0.2283(9) 0.083(7) Uiso 0.50 1 d P . .
O23W O 0.2889(8) 0.6785(8) 0.5000 0.108(7) Uani 1 2 d S . .
O24W O 0.1948(16) 0.6794(18) 0.0000 0.112(13) Uiso 0.50 2 d SP . .
O25W O 0.2966(16) 0.6851(18) 0.0000 0.117(14) Uiso 0.50 2 d SP . .
O24B O 0.1464(17) 0.6752(19) 0.0000 0.123(15) Uiso 0.50 2 d SP . .
O25B O 0.249(2) 0.681(2) 0.0000 0.141(17) Uiso 0.50 2 d SP . .
O26W O 0.1263(14) 0.6924(17) 0.5000 0.254(17) Uiso 1 2 d S . .
O27W O 0.1054(10) 0.9687(11) 0.2331(11) 0.255(12) Uiso 1 1 d . . .
O28W O 0.1261(12) 0.4808(14) 0.1528(13) 0.138(12) Uiso 0.50 1 d P . .
O29W O 0.0057(11) 0.9035(13) 0.2533(12) 0.132(11) Uiso 0.50 1 d P . .
O30W O 0.0709(15) 1.0576(18) 0.0000 0.121(14) Uiso 0.50 2 d SP . .
O31W O 0.0807(12) 0.5491(14) 0.4008(13) 0.139(12) Uiso 0.50 1 d P . .
O32W O 0.0609(14) 0.8931(16) 0.1778(15) 0.163(14) Uiso 0.50 1 d P . .
O33W O 0.0080(14) 0.8283(16) 0.1225(15) 0.171(15) Uiso 0.50 1 d P . .
O34W O 0.125(2) 0.544(3) 0.5000 0.20(3) Uiso 0.50 2 d SP . .
O35W O 0.1246(14) 0.9996(17) 0.3388(15) 0.179(16) Uiso 0.50 1 d P . .
O38W O 0.003(2) 0.941(2) 0.081(2) 0.28(3) Uiso 0.50 1 d P . .
O39W O -0.041(2) 0.784(2) 0.082(2) 0.25(2) Uiso 0.50 1 d P . .
O40W O 0.496(2) 0.782(2) 0.059(2) 0.28(3) Uiso 0.50 1 d P . .
O36W O 0.238(3) 0.578(4) 0.0000 0.28(4) Uiso 0.50 2 d SP . .
O41W O 0.391(4) 0.712(4) 0.5000 0.33(5) Uiso 0.50 2 d SP . .
O42W O 0.2184(18) 0.498(2) 0.083(2) 0.24(2) Uiso 0.50 1 d P . .


_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 O33 1.707(12) . ?
Mo1 O31 1.791(8) 6 ?
Mo1 O31 1.791(8) . ?
Mo1 O32 2.100(8) . ?
Mo1 O32 2.100(8) 6 ?
Mo1 O34 2.265(11) . ?
Mo2 O57 1.683(8) . ?
Mo2 O23 1.772(7) . ?
Mo2 O32 1.821(9) . ?
Mo2 O53 1.989(9) . ?
Mo2 O55 2.201(7) . ?
Mo2 O34 2.366(7) . ?
Mo3 O49 1.726(13) . ?
Mo3 O16 1.783(7) 6 ?
Mo3 O16 1.783(7) . ?
Mo3 O43 2.114(8) . ?
Mo3 O43 2.114(8) 6 ?
Mo3 O44 2.262(11) . ?
Mo4 O56 1.717(8) . ?
Mo4 O56 1.717(8) 6 ?
Mo4 O55 1.953(13) . ?
Mo4 O54 1.966(13) . ?
Mo4 O53 2.201(7) 6 ?
Mo4 O53 2.201(7) . ?
Mo5 O35 1.688(9) . ?
Mo5 O29 1.705(8) . ?
Mo5 O4 1.879(8) . ?
Mo5 O5 1.966(8) . ?
Mo5 O20 2.285(8) . ?
Mo5 O3 2.327(8) . ?
Mo6 O50 1.686(8) . ?
Mo6 O22 1.793(8) . ?
Mo6 O43 1.809(9) . ?
Mo6 O53 1.966(9) . ?
Mo6 O54 2.193(6) . ?
Mo6 O44 2.371(7) . ?
Mo7 O46 1.685(9) . ?
Mo7 O14 1.738(8) . ?
Mo7 O13 1.909(8) . ?
Mo7 O20 2.029(8) . ?
Mo7 O4 2.057(8) . ?
Mo7 O19 2.336(8) . ?
Mo8 O45 1.698(9) . ?
Mo8 O28 1.708(8) . ?
Mo8 O5 1.918(8) . ?
Mo8 O6 1.950(8) . ?
Mo8 O8 2.256(8) . ?
Mo8 O3 2.317(8) . ?
Mo9 O12 1.682(8) . ?
Mo9 O39 1.735(9) . ?
Mo9 O13 1.899(8) . ?
Mo9 O2 2.026(8) . ?
Mo9 O1 2.074(8) . ?
Mo9 O19 2.327(8) . ?
Mo10 O26 1.709(8) . ?
Mo10 O40 1.706(9) . ?
Mo10 O1 1.857(8) . ?
Mo10 O10 1.970(9) . ?
Mo10 O2 2.295(8) . ?
Mo10 O27 2.314(8) . ?
Mo11 O41 1.692(9) . ?
Mo11 O25 1.699(8) . ?
Mo11 O10 1.905(8) . ?
Mo11 O7 1.957(8) . ?
Mo11 O11 2.255(8) . ?
Mo11 O27 2.314(8) . ?
Mo12 O48 1.666(9) . ?
Mo12 O17 1.720(8) . ?
Mo12 O18 1.906(8) . ?
Mo12 O11 1.999(8) . ?
Mo12 O7 2.177(8) . ?
Mo12 O9 2.361(8) . ?
Mo13 O36 1.640(8) . ?
Mo13 O38 1.732(8) . ?
Mo13 O18 1.904(8) . ?
Mo13 O8 1.973(8) . ?
Mo13 O6 2.158(8) . ?
Mo13 O9 2.363(8) . ?
Cu1 O31 1.993(8) . ?
Cu1 O14 2.028(8) . ?
Cu1 O15 2.022(8) . ?
Cu1 O23 2.060(8) . ?
Cu1 O21 2.203(9) . ?
Cu1 O24 2.213(8) . ?
Cu2 O15 1.954(7) . ?
Cu2 O42 1.961(8) . ?
Cu2 O38 2.032(8) . ?
Cu2 O22 2.085(8) . ?
Cu2 O17 2.226(9) . ?
Cu2 O23 2.287(8) . ?
Cu3 O16 1.968(8) . ?
Cu3 O15 1.998(7) . ?
Cu3 O39 2.077(9) . ?
Cu3 O22 2.121(8) . ?
Cu3 O24 2.171(8) . ?
Cu3 O37 2.191(10) . ?
Cu4 O1W 1.964(9) . ?
Cu4 O3W 1.980(9) . ?
Cu4 O30 2.023(9) . ?
Cu4 O47 2.026(9) 4_465 ?
Cu4 O4W 2.304(13) . ?
Cu4 O2W 2.342(12) . ?
Cu5 O58 1.924(11) . ?
Cu5 O58 1.924(11) 6_556 ?
Cu5 O5W 2.05(4) . ?
Cu5 O15W 2.21(5) . ?
Cu5 O14W 2.10(4) . ?
Na1 O58 1.913(11) . ?
Na1 O58 1.913(11) 6_556 ?
Na1 O5W 2.03(10) . ?
Na1 O14W 2.00(10) . ?
Na1 O15W 2.51(7) . ?
Na1 V5 3.12(2) . ?
Na1 V5 3.12(2) 6_556 ?
V1 O24 1.664(7) 6 ?
V1 O24 1.664(7) . ?
V1 O44 1.759(11) . ?
V1 O34 1.765(11) . ?
V2 O9 1.681(8) . ?
V2 O19 1.720(8) . ?
V2 O27 1.716(8) . ?
V2 O3 1.720(7) . ?
V3 O37 1.631(9) . ?
V3 O30 1.645(8) . ?
V3 O2 1.794(9) . ?
V3 O11 1.805(8) . ?
V4 O21 1.622(8) . ?
V4 O47 1.645(9) . ?
V4 O20 1.800(8) . ?
V4 O8 1.813(8) . ?
O1 V5B 1.912(18) . ?
O4 V5B 1.925(18) . ?
O6 V5 1.848(8) . ?
O7 V5 1.855(8) . ?
O34 Mo2 2.366(7) 6 ?
O44 Mo6 2.371(7) 6 ?
O47 Cu4 2.026(9) 4_565 ?
O54 Mo6 2.193(6) 6 ?
O55 Mo2 2.201(7) 6 ?
V5 O59 1.602(11) . ?
V5 O58 1.619(12) . ?
V5B O59B 1.605(15) . ?
V5B O58B 1.625(15) . ?
O24W O24B 1.37(5) . ?
O24W O25B 1.53(6) . ?
O25W O25B 1.35(6) . ?

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
O33 Mo1 O31 104.4(4) . 6 ?
O33 Mo1 O31 104.4(4) . . ?
O31 Mo1 O31 103.6(5) 6 . ?
O33 Mo1 O32 95.1(4) . . ?
O31 Mo1 O32 153.9(3) 6 . ?
O31 Mo1 O32 87.7(3) . . ?
O33 Mo1 O32 95.1(4) . 6 ?
O31 Mo1 O32 87.7(3) 6 6 ?
O31 Mo1 O32 153.9(3) . 6 ?
O32 Mo1 O32 73.3(4) . 6 ?
O33 Mo1 O34 163.3(5) . . ?
O31 Mo1 O34 85.6(3) 6 . ?
O31 Mo1 O34 85.6(3) . . ?
O32 Mo1 O34 71.7(3) . . ?
O32 Mo1 O34 71.7(3) 6 . ?
O57 Mo2 O23 103.8(4) . . ?
O57 Mo2 O32 102.6(4) . . ?
O23 Mo2 O32 98.8(4) . . ?
O57 Mo2 O53 101.8(4) . . ?
O23 Mo2 O53 90.4(4) . . ?
O32 Mo2 O53 151.0(3) . . ?
O57 Mo2 O55 93.6(4) . . ?
O23 Mo2 O55 158.5(4) . . ?
O32 Mo2 O55 89.5(4) . . ?
O53 Mo2 O55 73.5(4) . . ?
O57 Mo2 O34 165.8(4) . . ?
O23 Mo2 O34 90.4(3) . . ?
O32 Mo2 O34 74.1(4) . . ?
O53 Mo2 O34 78.5(3) . . ?
O55 Mo2 O34 72.8(3) . . ?
O49 Mo3 O16 104.6(4) . 6 ?
O49 Mo3 O16 104.6(4) . . ?
O16 Mo3 O16 102.4(5) 6 . ?
O49 Mo3 O43 94.9(4) . . ?
O16 Mo3 O43 154.7(4) 6 . ?
O16 Mo3 O43 87.9(3) . . ?
O49 Mo3 O43 94.9(4) . 6 ?
O16 Mo3 O43 87.9(3) 6 6 ?
O16 Mo3 O43 154.7(4) . 6 ?
O43 Mo3 O43 74.2(4) . 6 ?
O49 Mo3 O44 162.7(5) . . ?
O16 Mo3 O44 86.0(3) 6 . ?
O16 Mo3 O44 86.0(3) . . ?
O43 Mo3 O44 71.5(3) . . ?
O43 Mo3 O44 71.5(3) 6 . ?
O56 Mo4 O56 101.0(6) . 6 ?
O56 Mo4 O55 103.7(4) . . ?
O56 Mo4 O55 103.7(4) 6 . ?
O56 Mo4 O54 103.9(4) . . ?
O56 Mo4 O54 103.9(4) 6 . ?
O55 Mo4 O54 135.8(4) . . ?
O56 Mo4 O53 172.5(4) . 6 ?
O56 Mo4 O53 86.5(3) 6 6 ?
O55 Mo4 O53 74.2(3) . 6 ?
O54 Mo4 O53 73.9(3) . 6 ?
O56 Mo4 O53 86.5(3) . . ?
O56 Mo4 O53 172.5(4) 6 . ?
O55 Mo4 O53 74.2(3) . . ?
O54 Mo4 O53 73.9(3) . . ?
O53 Mo4 O53 86.0(4) 6 . ?
O35 Mo5 O29 105.1(5) . . ?
O35 Mo5 O4 102.5(4) . . ?
O29 Mo5 O4 101.3(4) . . ?
O35 Mo5 O5 95.8(4) . . ?
O29 Mo5 O5 100.9(4) . . ?
O4 Mo5 O5 146.2(3) . . ?
O35 Mo5 O20 90.9(4) . . ?
O29 Mo5 O20 163.9(4) . . ?
O4 Mo5 O20 72.3(3) . . ?
O5 Mo5 O20 79.4(3) . . ?
O35 Mo5 O3 163.7(4) . . ?
O29 Mo5 O3 87.4(4) . . ?
O4 Mo5 O3 84.8(3) . . ?
O5 Mo5 O3 71.2(3) . . ?
O20 Mo5 O3 77.4(3) . . ?
O50 Mo6 O22 104.0(4) . . ?
O50 Mo6 O43 104.1(4) . . ?
O22 Mo6 O43 98.6(4) . . ?
O50 Mo6 O53 100.3(4) . . ?
O22 Mo6 O53 90.2(4) . . ?
O43 Mo6 O53 151.1(3) . . ?
O50 Mo6 O54 93.0(4) . . ?
O22 Mo6 O54 158.8(4) . . ?
O43 Mo6 O54 89.4(4) . . ?
O53 Mo6 O54 74.1(4) . . ?
O50 Mo6 O44 165.3(4) . . ?
O22 Mo6 O44 90.6(3) . . ?
O43 Mo6 O44 74.2(4) . . ?
O53 Mo6 O44 78.3(3) . . ?
O54 Mo6 O44 72.6(3) . . ?
O46 Mo7 O14 102.9(4) . . ?
O46 Mo7 O13 100.4(4) . . ?
O14 Mo7 O13 99.9(4) . . ?
O46 Mo7 O20 100.9(4) . . ?
O14 Mo7 O20 89.5(3) . . ?
O13 Mo7 O20 154.2(3) . . ?
O46 Mo7 O4 95.4(4) . . ?
O14 Mo7 O4 157.8(4) . . ?
O13 Mo7 O4 88.9(3) . . ?
O20 Mo7 O4 74.7(3) . . ?
O46 Mo7 O19 170.1(4) . . ?
O14 Mo7 O19 85.5(3) . . ?
O13 Mo7 O19 72.7(3) . . ?
O20 Mo7 O19 84.2(3) . . ?
O4 Mo7 O19 77.6(3) . . ?
O45 Mo8 O28 103.9(4) . . ?
O45 Mo8 O5 98.6(4) . . ?
O28 Mo8 O5 102.6(4) . . ?
O45 Mo8 O6 100.2(4) . . ?
O28 Mo8 O6 97.4(4) . . ?
O5 Mo8 O6 148.2(3) . . ?
O45 Mo8 O8 92.8(4) . . ?
O28 Mo8 O8 161.8(4) . . ?
O5 Mo8 O8 81.7(3) . . ?
O6 Mo8 O8 72.1(3) . . ?
O45 Mo8 O3 166.5(4) . . ?
O28 Mo8 O3 88.0(4) . . ?
O5 Mo8 O3 72.2(3) . . ?
O6 Mo8 O3 84.2(3) . . ?
O8 Mo8 O3 76.3(3) . . ?
O12 Mo9 O39 102.9(4) . . ?
O12 Mo9 O13 100.0(4) . . ?
O39 Mo9 O13 100.3(4) . . ?
O12 Mo9 O2 100.6(4) . . ?
O39 Mo9 O2 90.3(4) . . ?
O13 Mo9 O2 154.1(3) . . ?
O12 Mo9 O1 95.1(4) . . ?
O39 Mo9 O1 158.1(4) . . ?
O13 Mo9 O1 88.8(3) . . ?
O2 Mo9 O1 73.8(3) . . ?
O12 Mo9 O19 170.0(4) . . ?
O39 Mo9 O19 85.7(3) . . ?
O13 Mo9 O19 73.1(3) . . ?
O2 Mo9 O19 84.3(3) . . ?
O1 Mo9 O19 77.8(3) . . ?
O26 Mo10 O40 105.1(4) . . ?
O26 Mo10 O1 101.1(4) . . ?
O40 Mo10 O1 102.5(4) . . ?
O26 Mo10 O10 101.0(4) . . ?
O40 Mo10 O10 96.0(4) . . ?
O1 Mo10 O10 146.2(3) . . ?
O26 Mo10 O2 163.3(4) . . ?
O40 Mo10 O2 91.3(4) . . ?
O1 Mo10 O2 71.9(3) . . ?
O10 Mo10 O2 79.7(3) . . ?
O26 Mo10 O27 87.7(4) . . ?
O40 Mo10 O27 163.7(4) . . ?
O1 Mo10 O27 84.3(3) . . ?
O10 Mo10 O27 71.4(3) . . ?
O2 Mo10 O27 76.6(3) . . ?
O41 Mo11 O25 104.3(4) . . ?
O41 Mo11 O10 98.5(4) . . ?
O25 Mo11 O10 102.6(4) . . ?
O41 Mo11 O7 99.7(4) . . ?
O25 Mo11 O7 98.4(4) . . ?
O10 Mo11 O7 147.7(3) . . ?
O41 Mo11 O11 92.0(4) . . ?
O25 Mo11 O11 162.4(4) . . ?
O10 Mo11 O11 81.0(3) . . ?
O7 Mo11 O11 71.9(3) . . ?
O41 Mo11 O27 166.2(4) . . ?
O25 Mo11 O27 88.0(4) . . ?
O10 Mo11 O27 72.4(3) . . ?
O7 Mo11 O27 84.2(3) . . ?
O11 Mo11 O27 76.5(3) . . ?
O48 Mo12 O17 104.8(4) . . ?
O48 Mo12 O18 101.1(4) . . ?
O17 Mo12 O18 100.6(4) . . ?
O48 Mo12 O11 100.0(4) . . ?
O17 Mo12 O11 96.8(4) . . ?
O18 Mo12 O11 148.2(3) . . ?
O48 Mo12 O7 94.0(4) . . ?
O17 Mo12 O7 160.0(4) . . ?
O18 Mo12 O7 82.0(3) . . ?
O11 Mo12 O7 72.9(3) . . ?
O48 Mo12 O9 168.0(4) . . ?
O17 Mo12 O9 86.8(3) . . ?
O18 Mo12 O9 73.2(3) . . ?
O11 Mo12 O9 81.4(3) . . ?
O7 Mo12 O9 74.9(3) . . ?
O36 Mo13 O38 104.1(4) . . ?
O36 Mo13 O18 100.9(4) . . ?
O38 Mo13 O18 99.7(4) . . ?
O36 Mo13 O8 100.2(4) . . ?
O38 Mo13 O8 97.5(4) . . ?
O18 Mo13 O8 148.6(3) . . ?
O36 Mo13 O6 95.6(4) . . ?
O38 Mo13 O6 159.7(3) . . ?
O18 Mo13 O6 81.1(3) . . ?
O8 Mo13 O6 73.9(3) . . ?
O36 Mo13 O9 170.0(4) . . ?
O38 Mo13 O9 85.0(3) . . ?
O18 Mo13 O9 73.2(3) . . ?
O8 Mo13 O9 82.3(3) . . ?
O6 Mo13 O9 75.7(3) . . ?
O31 Cu1 O14 92.2(3) . . ?
O31 Cu1 O15 168.8(3) . . ?
O14 Cu1 O15 92.5(3) . . ?
O31 Cu1 O23 92.8(3) . . ?
O14 Cu1 O23 174.0(3) . . ?
O15 Cu1 O23 83.3(3) . . ?
O31 Cu1 O21 91.5(3) . . ?
O14 Cu1 O21 87.4(3) . . ?
O15 Cu1 O21 98.9(3) . . ?
O23 Cu1 O21 89.1(3) . . ?
O31 Cu1 O24 91.3(3) . . ?
O14 Cu1 O24 90.7(3) . . ?
O15 Cu1 O24 78.6(3) . . ?
O23 Cu1 O24 92.6(3) . . ?
O21 Cu1 O24 176.7(3) . . ?
O15 Cu2 O42 174.1(3) . . ?
O15 Cu2 O38 94.7(3) . . ?
O42 Cu2 O38 88.5(3) . . ?
O15 Cu2 O22 82.1(3) . . ?
O42 Cu2 O22 94.6(3) . . ?
O38 Cu2 O22 176.7(3) . . ?
O15 Cu2 O17 95.5(3) . . ?
O42 Cu2 O17 89.4(4) . . ?
O38 Cu2 O17 88.9(3) . . ?
O22 Cu2 O17 92.2(3) . . ?
O15 Cu2 O23 79.1(3) . . ?
O42 Cu2 O23 95.9(3) . . ?
O38 Cu2 O23 92.5(3) . . ?
O22 Cu2 O23 86.2(3) . . ?
O17 Cu2 O23 174.5(3) . . ?
O16 Cu3 O15 169.2(3) . . ?
O16 Cu3 O39 93.9(3) . . ?
O15 Cu3 O39 93.0(3) . . ?
O16 Cu3 O22 93.3(3) . . ?
O15 Cu3 O22 80.1(3) . . ?
O39 Cu3 O22 172.6(3) . . ?
O16 Cu3 O24 91.6(3) . . ?
O15 Cu3 O24 80.1(3) . . ?
O39 Cu3 O24 89.8(3) . . ?
O22 Cu3 O24 91.8(3) . . ?
O16 Cu3 O37 89.2(3) . . ?
O15 Cu3 O37 99.6(3) . . ?
O39 Cu3 O37 85.6(3) . . ?
O22 Cu3 O37 92.8(3) . . ?
O24 Cu3 O37 175.4(3) . . ?
O1W Cu4 O3W 178.4(4) . . ?
O1W Cu4 O30 88.7(4) . . ?
O3W Cu4 O30 89.9(4) . . ?
O1W Cu4 O47 90.5(4) . 4_465 ?
O3W Cu4 O47 90.9(4) . 4_465 ?
O30 Cu4 O47 178.8(4) . 4_465 ?
O1W Cu4 O4W 87.5(4) . . ?
O3W Cu4 O4W 93.3(4) . . ?
O30 Cu4 O4W 89.3(4) . . ?
O47 Cu4 O4W 89.8(4) 4_465 . ?
O1W Cu4 O2W 92.1(4) . . ?
O3W Cu4 O2W 87.1(4) . . ?
O30 Cu4 O2W 90.8(4) . . ?
O47 Cu4 O2W 90.2(4) 4_465 . ?
O4W Cu4 O2W 179.6(4) . . ?
O58 Cu5 O58 166.6(12) . 6_556 ?
O58 Cu5 O5W 88.7(9) . . ?
O58 Cu5 O5W 88.7(9) 6_556 . ?
O58 Cu5 O15W 96.7(6) . . ?
O58 Cu5 O15W 96.7(6) 6_556 . ?
O5W Cu5 O15W 103.6(18) . . ?
O58 Cu5 O14W 87.8(9) . . ?
O58 Cu5 O14W 87.8(9) 6_556 . ?
O5W Cu5 O14W 149.6(18) . . ?
O15W Cu5 O14W 107(2) . . ?
O58 Na1 O58 175(4) . 6_556 ?
O58 Na1 O5W 90(3) . . ?
O58 Na1 O5W 90(3) 6_556 . ?
O58 Na1 O14W 91(3) . . ?
O58 Na1 O14W 91(3) 6_556 . ?
O5W Na1 O14W 166(4) . . ?
O58 Na1 O15W 87.5(18) . . ?
O58 Na1 O15W 87.5(18) 6_556 . ?
O5W Na1 O15W 94(3) . . ?
O14W Na1 O15W 99(4) . . ?
O58 Na1 V5 25.4(9) . . ?
O58 Na1 V5 160(3) 6_556 . ?
O5W Na1 V5 89.1(19) . . ?
O14W Na1 V5 85.7(18) . . ?
O15W Na1 V5 112.8(10) . . ?
O58 Na1 V5 160(3) . 6_556 ?
O58 Na1 V5 25.4(9) 6_556 6_556 ?
O5W Na1 V5 89.1(19) . 6_556 ?
O14W Na1 V5 85.7(18) . 6_556 ?
O15W Na1 V5 112.8(10) . 6_556 ?
V5 Na1 V5 134(2) . 6_556 ?
O24 V1 O24 107.1(5) 6 . ?
O24 V1 O44 109.3(4) 6 . ?
O24 V1 O44 109.3(4) . . ?
O24 V1 O34 110.1(4) 6 . ?
O24 V1 O34 110.1(4) . . ?
O44 V1 O34 110.7(5) . . ?
O9 V2 O19 104.9(4) . . ?
O9 V2 O27 110.5(4) . . ?
O19 V2 O27 111.2(4) . . ?
O9 V2 O3 110.6(4) . . ?
O19 V2 O3 111.4(4) . . ?
O27 V2 O3 108.1(3) . . ?
O37 V3 O30 107.7(5) . . ?
O37 V3 O2 106.8(4) . . ?
O30 V3 O2 111.7(4) . . ?
O37 V3 O11 108.6(4) . . ?
O30 V3 O11 112.0(4) . . ?
O2 V3 O11 109.9(4) . . ?
O21 V4 O47 108.2(5) . . ?
O21 V4 O20 106.1(4) . . ?
O47 V4 O20 112.4(4) . . ?
O21 V4 O8 107.5(4) . . ?
O47 V4 O8 112.9(4) . . ?
O20 V4 O8 109.3(4) . . ?
Mo10 O1 V5B 131.9(6) . . ?
Mo10 O1 Mo9 113.7(4) . . ?
V5B O1 Mo9 112.7(6) . . ?
V3 O2 Mo9 139.2(4) . . ?
V3 O2 Mo10 119.6(4) . . ?
Mo9 O2 Mo10 99.1(3) . . ?
V2 O3 Mo8 129.8(4) . . ?
V2 O3 Mo5 128.2(4) . . ?
Mo8 O3 Mo5 93.0(3) . . ?
Mo5 O4 V5B 132.3(6) . . ?
Mo5 O4 Mo7 112.8(4) . . ?
V5B O4 Mo7 113.0(6) . . ?
Mo8 O5 Mo5 120.3(4) . . ?
V5 O6 Mo8 136.2(4) . . ?
V5 O6 Mo13 114.0(4) . . ?
Mo8 O6 Mo13 108.4(4) . . ?
V5 O7 Mo11 137.6(5) . . ?
V5 O7 Mo12 112.4(4) . . ?
Mo11 O7 Mo12 109.0(4) . . ?
V4 O8 Mo13 139.0(4) . . ?
V4 O8 Mo8 116.6(4) . . ?
Mo13 O8 Mo8 103.9(3) . . ?
V2 O9 Mo12 132.2(4) . . ?
V2 O9 Mo13 130.8(4) . . ?
Mo12 O9 Mo13 88.4(3) . . ?
Mo11 O10 Mo10 119.7(4) . . ?
V3 O11 Mo12 135.2(4) . . ?
V3 O11 Mo11 119.2(4) . . ?
Mo12 O11 Mo11 104.5(3) . . ?
Mo9 O13 Mo7 121.6(4) . . ?
Mo7 O14 Cu1 150.6(5) . . ?
Cu2 O15 Cu3 101.6(3) . . ?
Cu2 O15 Cu1 104.0(3) . . ?
Cu3 O15 Cu1 106.6(3) . . ?
Mo3 O16 Cu3 143.0(5) . . ?
Mo12 O17 Cu2 135.1(5) . . ?
Mo12 O18 Mo13 119.6(4) . . ?
V2 O19 Mo9 129.0(4) . . ?
V2 O19 Mo7 129.3(4) . . ?
Mo9 O19 Mo7 90.9(3) . . ?
V4 O20 Mo7 140.7(4) . . ?
V4 O20 Mo5 118.5(4) . . ?
Mo7 O20 Mo5 98.8(3) . . ?
V4 O21 Cu1 135.2(5) . . ?
Mo6 O22 Cu2 133.0(5) . . ?
Mo6 O22 Cu3 130.2(4) . . ?
Cu2 O22 Cu3 93.5(3) . . ?
Mo2 O23 Cu1 132.3(4) . . ?
Mo2 O23 Cu2 130.5(4) . . ?
Cu1 O23 Cu2 92.1(3) . . ?
V1 O24 Cu3 122.6(4) . . ?
V1 O24 Cu1 120.9(4) . . ?
Cu3 O24 Cu1 94.7(3) . . ?
V2 O27 Mo10 129.2(4) . . ?
V2 O27 Mo11 129.4(4) . . ?
Mo10 O27 Mo11 92.8(3) . . ?
V3 O30 Cu4 153.3(6) . . ?
Mo1 O31 Cu1 142.5(4) . . ?
Mo2 O32 Mo1 117.9(4) . . ?
V1 O34 Mo1 122.7(5) . . ?
V1 O34 Mo2 120.6(3) . . ?
Mo1 O34 Mo2 93.1(3) . . ?
V1 O34 Mo2 120.6(3) . 6 ?
Mo1 O34 Mo2 93.1(3) . 6 ?
Mo2 O34 Mo2 100.0(4) . 6 ?
V3 O37 Cu3 137.1(5) . . ?
Mo13 O38 Cu2 141.4(5) . . ?
Mo9 O39 Cu3 149.5(5) . . ?
Mo6 O43 Mo3 118.1(4) . . ?
V1 O44 Mo3 122.3(5) . . ?
V1 O44 Mo6 120.8(3) . . ?
Mo3 O44 Mo6 93.2(3) . . ?
V1 O44 Mo6 120.8(3) . 6 ?
Mo3 O44 Mo6 93.2(3) . 6 ?
Mo6 O44 Mo6 99.9(4) . 6 ?
V4 O47 Cu4 158.7(6) . 4_565 ?
Mo6 O53 Mo2 152.0(4) . . ?
Mo6 O53 Mo4 104.1(4) . . ?
Mo2 O53 Mo4 103.9(4) . . ?
Mo4 O54 Mo6 104.4(4) . 6 ?
Mo4 O54 Mo6 104.4(4) . . ?
Mo6 O54 Mo6 111.8(5) 6 . ?
Mo4 O55 Mo2 105.1(4) . 6 ?
Mo4 O55 Mo2 105.1(4) . . ?
Mo2 O55 Mo2 110.9(5) 6 . ?
Na1 O5W Cu5 9(2) . . ?
Na1 O14W Cu5 8(2) . . ?
Cu5 O15W Na1 1(3) . . ?
O59 V5 O58 107.0(6) . . ?
O59 V5 O6 106.0(5) . . ?
O58 V5 O6 113.5(5) . . ?
O59 V5 O7 105.1(5) . . ?
O58 V5 O7 112.4(5) . . ?
O6 V5 O7 112.2(4) . . ?
O59 V5 Na1 76.7(11) . . ?
O58 V5 Na1 30.4(11) . . ?
O6 V5 Na1 122.1(18) . . ?
O7 V5 Na1 123.0(17) . . ?
V5 O58 Na1 124.2(19) . . ?
V5 O58 Cu5 133.4(9) . . ?
Na1 O58 Cu5 9(2) . . ?
O59B V5B O58B 106.5(11) . . ?
O59B V5B O1 109.0(11) . . ?
O58B V5B O1 108.6(11) . . ?
O59B V5B O4 109.4(11) . . ?
O58B V5B O4 108.0(11) . . ?
O1 V5B O4 115.0(9) . . ?
O24B O24W O25B 178(5) . . ?
O25W O25B O24W 178(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.305
_refine_diff_density_min         -2.413
_refine_diff_density_rms         0.213
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 460 108 ' '
2 0.500 0.500 0.000 516 120 ' '
3 0.500 1.000 0.000 219 59 ' '
4 0.000 0.000 0.500 516 121 ' '
5 0.500 1.000 0.500 459 109 ' '
6 0.000 0.500 0.500 219 59 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 993293'
#######################################################################
#
#                 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_p-1

_audit_update_record             
;
2014-05-19 # Formatted by publCIF
;

_vrf_PLAT068_p-1                 
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)... ?
RESPONSE:This is because the H atoms from water are not included in the 
structure but are in the formula
;
_vrf_PLAT306_p-1                 
;
PROBLEM:Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE:The hydrogen atoms of the water molecules could not 
be directly located from the difference Fourier maps 
because of the presence of too many heavy atoms in the structures. 
When we provide the formula in CIF files, 
these hydrogen atoms are directly added according to the 
principle of charge balance and the case that one 
water molecule have two hydrogen atoms. 
However, there are not the atomic coordinates 
of these hydrogen atoms in CIF texts, which results 
in the discrepancy between the proposed formula and 
the formula obtained from single crystal analyses. 
This phenomenon is also very common in polyoxometalate chemistry 
(such as Chem. Eur. J. 2008, 14, 9223-9239; 
Inorg. Chem. 2007, 46, 4569 C4574; 
Inorg. Chem. 2006, 45, 4313 C4315). 

;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H152 Cu8 Mo30 N20 O169 V10'
_chemical_formula_weight         7033.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7333(3)
_cell_length_b                   17.2359(6)
_cell_length_c                   18.2871(4)
_cell_angle_alpha                96.789(2)
_cell_angle_beta                 98.188(2)
_cell_angle_gamma                93.537(2)
_cell_volume                     4549.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10438
_cell_measurement_theta_min      2.7668
_cell_measurement_theta_max      29.2075

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3366
_exptl_absorpt_coefficient_mu    3.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_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            29450
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         25.00
_reflns_number_total             15926
_reflns_number_gt                12382
_reflns_threshold_expression     >2sigma(I)

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

_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.
The contributions of the seriously disordered solvent molecules to the X-ray 
diffraction patterns were estimated by using PLATON/SQUEEZE tool, that is 50 electrons
per formula unit, Lattice solvent water molecules (10 electrons/H2O) was present, and the electrons 
recovered by SQUEEZE have been assigned as 5 water molecules per formula unit, these water molecules 
have been included in the formula for the calculation of intensive properties.
The command °omit-2 50+- was used to omit the weak reflections above 50 degree.
The °EADP+- commands was used to make the v5 and v6 atoms have the same ADP values.
The H atoms on O atoms were not located but included in the molecular formulae directly.
During the refinement, the °isor+- command was used to restrain the non-H atoms 
with ADP and NPD problems.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0751P)²+1.7912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15926
_refine_ls_number_parameters     1075
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.002

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
O1 O 0.5565(3) 0.8957(3) 0.8159(3) 0.0277(12) Uani 1 1 d . . .
O2 O 0.4387(4) 0.8371(3) 0.7043(3) 0.0337(13) Uani 1 1 d . . .
O3 O 0.4846(4) 0.9729(3) 0.6843(3) 0.0310(12) Uani 1 1 d . . .
O4 O 0.4797(4) 0.7428(3) 0.8213(3) 0.0397(14) Uani 1 1 d . . .
O5 O 0.3612(3) 0.8588(3) 1.0433(3) 0.0313(12) Uani 1 1 d . . .
O6 O 0.4519(3) 0.8656(3) 0.9198(3) 0.0306(12) Uani 1 1 d . . .
O7 O 0.5610(3) 1.2151(3) 0.8390(3) 0.0286(12) Uani 1 1 d . . .
O8 O 0.5577(3) 1.0544(3) 0.8226(3) 0.0232(11) Uani 1 1 d . . .
O9 O 0.3873(3) 1.1150(3) 0.8272(3) 0.0296(12) Uani 1 1 d . . .
O10 O 0.2084(3) 1.0035(3) 0.7829(3) 0.0325(12) Uani 1 1 d . . .
O11 O 0.4531(3) 1.0308(3) 0.9370(3) 0.0274(12) Uani 1 1 d . . .
O12 O 0.3843(3) 0.9519(3) 0.7976(3) 0.0242(11) Uani 1 1 d . . .
O14 O 0.6436(3) 0.9756(3) 0.9463(3) 0.0289(12) Uani 1 1 d . . .
O15 O 0.4840(4) 1.3053(3) 0.7301(3) 0.0393(14) Uani 1 1 d . . .
O16 O 0.3795(3) 1.4206(3) 0.7867(3) 0.0325(12) Uani 1 1 d . . .
O17 O 0.4021(3) 1.3921(3) 0.6228(3) 0.0307(12) Uani 1 1 d . . .
O18 O 0.2793(3) 1.4097(3) 0.5190(3) 0.0289(12) Uani 1 1 d . . .
O20 O 0.0673(3) 1.1840(3) 0.5557(3) 0.0298(12) Uani 1 1 d . . .
O21 O 0.0414(3) 1.2101(3) 0.7198(3) 0.0305(12) Uani 1 1 d . . .
O22 O 0.2308(4) 1.4602(3) 0.8244(3) 0.0399(14) Uani 1 1 d . . .
O23 O 0.1892(3) 1.1696(3) 0.8091(3) 0.0304(12) Uani 1 1 d . . .
O24 O 0.2326(3) 1.4401(3) 0.6676(3) 0.0301(12) Uani 1 1 d . . .
O25 O 0.2158(3) 1.3087(3) 0.7469(3) 0.0305(12) Uani 1 1 d . . .
O26 O 0.3737(4) 1.2867(3) 0.8484(3) 0.0376(13) Uani 1 1 d . . .
O27 O 0.4083(3) 1.2371(3) 0.5739(3) 0.0300(12) Uani 1 1 d . . .
O28 O 0.2421(4) 1.5588(3) 0.5753(3) 0.0397(14) Uani 1 1 d . . .
O29 O 0.7332(3) 1.0617(3) 0.8602(3) 0.0338(13) Uani 1 1 d . . .
O30 O 0.3165(4) 0.8126(3) 0.8043(3) 0.0353(13) Uani 1 1 d . . .
O31 O 0.1322(4) 1.0883(3) 0.6604(3) 0.0371(13) Uani 1 1 d . . .
O32 O 0.2361(3) 1.1318(3) 0.5428(3) 0.0317(12) Uani 1 1 d . . .
O33 O 0.2618(3) 1.2564(3) 0.4647(3) 0.0319(12) Uani 1 1 d . . .
O34 O 0.7523(4) 0.9019(4) 0.8545(3) 0.0440(15) Uani 1 1 d . . .
O35 O 0.2669(4) 0.9277(3) 0.9037(3) 0.0375(13) Uani 1 1 d . . .
O36 O 0.6508(4) 0.9640(3) 0.7317(3) 0.0327(13) Uani 1 1 d . . .
O37 O 0.0708(3) 1.3388(3) 0.6359(3) 0.0318(12) Uani 1 1 d . . .
O38 O 0.2358(3) 1.2883(3) 0.5995(3) 0.0309(12) Uani 1 1 d . . .
O39 O 0.4155(4) 1.5344(4) 0.5539(3) 0.0418(14) Uani 1 1 d . . .
O40 O -0.0772(3) 1.2518(3) 0.6062(3) 0.0368(13) Uani 1 1 d . . .
O41 O 0.2011(4) 1.3230(3) 0.8847(3) 0.0367(13) Uani 1 1 d . . .
O42 O 0.0906(3) 1.2912(3) 0.4809(3) 0.0310(12) Uani 1 1 d . . .
O43 O 0.0458(3) 1.3426(3) 0.7884(3) 0.0368(14) Uani 1 1 d . . .
O44 O 0.0495(4) 1.2211(4) 0.8760(3) 0.0497(16) Uani 1 1 d . . .
O45 O 0.6664(4) 1.1308(3) 0.7525(3) 0.0345(13) Uani 1 1 d . . .
O46 O 0.7496(4) 1.2283(4) 0.8822(4) 0.0474(16) Uani 1 1 d . . .
O47 O 0.5512(4) 1.4500(4) 0.7348(3) 0.0426(15) Uani 1 1 d . . .
O48 O 0.3578(5) 1.4183(4) 0.9393(3) 0.0551(17) Uani 1 1 d . . .
O49 O 0.3751(4) 1.5344(3) 0.6964(3) 0.0365(13) Uani 1 1 d . . .
O50 O -0.0579(4) 1.3706(3) 0.5151(3) 0.0420(14) Uani 1 1 d . . .
O51 O -0.0846(4) 1.4003(4) 0.6890(3) 0.0452(15) Uani 1 1 d . . .
O52 O 0.4328(4) 1.3373(4) 0.4770(3) 0.0421(15) Uani 1 1 d . . .
O53 O 0.1212(4) 1.1393(4) 0.4180(3) 0.0429(14) Uani 1 1 d . . .
O54 O 0.3167(4) 1.0255(3) 0.6654(3) 0.0364(13) Uani 1 1 d . . .
O55 O 0.4876(4) 1.1287(3) 0.6891(3) 0.0367(13) Uani 1 1 d . . .
O56 O -0.0900(4) 1.2203(4) 0.4540(3) 0.0461(15) Uani 1 1 d . . .
O57 O -0.0455(4) 1.0768(4) 0.6208(3) 0.0460(15) Uani 1 1 d . . .
O58 O -0.1308(4) 1.2674(4) 0.7441(4) 0.0493(16) Uani 1 1 d . . .
O59 O 0.3699(5) 1.5817(4) 0.8450(3) 0.0534(17) Uani 1 1 d . . .
O60 O 0.2156(4) 1.5887(4) 0.7467(4) 0.0524(17) Uani 1 1 d . . .
O61 O 0.4086(5) 1.0665(4) 0.5303(3) 0.0589(18) Uani 1 1 d . . .
O62 O 0.1334(4) 0.8559(4) 0.7933(4) 0.0581(18) Uani 1 1 d . . .
O63 O 0.6250(5) 0.7946(4) 0.7186(3) 0.0520(17) Uani 1 1 d . . .
O64 O 0.3478(5) 0.8943(4) 0.5722(3) 0.0561(18) Uani 1 1 d . . .
O65 O 0.6097(4) 1.0544(3) 0.6098(3) 0.0429(15) Uani 1 1 d . . .
O66 O 0.2566(4) 0.8804(3) 0.6928(3) 0.0404(14) Uani 1 1 d . . .
O67 O 0.5627(5) 0.8622(4) 0.5996(3) 0.061(2) Uani 1 1 d . . .
O68 O 0.3231(3) 1.1812(3) 0.7044(3) 0.0216(10) Uani 1 1 d . . .
O69 O 0.1087(6) 1.4458(6) 0.4600(7) 0.058(3) Uani 0.64 1 d PU . .
O70 O 0.1800(10) 1.3669(9) 0.3707(8) 0.033(3) Uani 0.36 1 d PU . .
O71 O 0.0814(14) 1.4631(13) 0.9135(12) 0.072(6) Uani 0.36 1 d PU . .
O72 O 0.0533(9) 1.5096(9) 0.8072(14) 0.145(9) Uani 0.64 1 d P . .
N2 N 0.6867(7) 0.3225(7) 0.7427(7) 0.095(3) Uani 1 1 d U . .
N4 N 0.3859(7) 0.4808(7) 0.3931(5) 0.080(3) Uani 1 1 d U . .
N5 N 0.9345(6) 0.0740(5) 0.3641(5) 0.065(3) Uani 1 1 d . . .
N6 N 0.7493(7) 0.4061(7) 0.5797(6) 0.090(3) Uani 1 1 d U . .
N7 N 0.6126(6) 0.2492(6) 0.5931(7) 0.093(4) Uani 1 1 d . . .
N8 N 0.7930(7) 0.9927(7) 0.6532(7) 0.097(4) Uani 1 1 d . . .
N9 N 0.0315(7) 0.0289(8) 0.8290(8) 0.110(4) Uani 1 1 d . . .
O2W O 0.5464(8) 0.6272(6) 0.7199(9) 0.153(6) Uani 1 1 d . . .
N1 N 0.8789(5) 0.1065(5) 0.7796(5) 0.057(2) Uani 1 1 d . . .
N10 N 0.7619(5) 0.1482(6) 0.5753(5) 0.069(3) Uani 1 1 d . . .
O1W O 0.8453(5) 0.0302(4) 0.4837(4) 0.071(2) Uani 1 1 d . . .
O3W O 0.0549(5) 0.5116(5) 0.6146(5) 0.074(2) Uani 1 1 d . . .
O6W O 0.2713(12) 0.7285(8) 0.9284(7) 0.076(5) Uani 0.50 1 d P . .
O8W O 0.5933(13) 1.3790(11) 0.9098(12) 0.117(8) Uani 0.50 1 d P . .
O9W O 0.5391(13) 1.5249(13) 0.9084(11) 0.120(8) Uani 0.50 1 d P . .
O10W O 0.2466(15) 0.5813(13) 0.9822(10) 0.111(7) Uani 0.50 1 d P . .
O11W O 0.9136(12) 1.3370(16) 0.9208(13) 0.156(12) Uani 0.50 1 d P . .
O12W O 0.6880(13) 0.7393(12) 0.8840(11) 0.105(6) Uani 0.50 1 d P . .
O13W O 0.0303(14) 0.7008(19) 0.6856(11) 0.160(12) Uani 0.50 1 d P . .
O14W O 0.2312(7) 0.7159(5) 0.6521(5) 0.103(3) Uani 1 1 d . . .
O15W O 0.6111(6) 0.2881(6) 0.4345(7) 0.111(3) Uani 1 1 d . . .
Cu1 Cu 0.36246(6) 1.12869(5) 0.61393(5) 0.0244(2) Uani 1 1 d . . .
Cu2 Cu 0.25575(6) 1.09439(5) 0.74219(5) 0.0244(2) Uani 1 1 d . . .
Cu3 Cu 0.44024(6) 1.20776(5) 0.77509(5) 0.0227(2) Uani 1 1 d . . .
Cu4 Cu 0.40222(6) 0.94311(5) 0.98707(5) 0.0231(2) Uani 1 1 d . . .
Mo1 Mo 0.65585(4) 1.16062(4) 0.86629(4) 0.02574(16) Uani 1 1 d . . .
Mo2 Mo 0.57724(5) 1.06389(4) 0.69617(4) 0.02819(16) Uani 1 1 d . . .
Mo3 Mo 0.44179(5) 0.83269(4) 0.82415(4) 0.02726(16) Uani 1 1 d . . .
Mo4 Mo 0.23718(4) 0.90931(4) 0.80763(4) 0.03018(17) Uani 1 1 d . . .
Mo5 Mo 0.66782(4) 0.96614(4) 0.85426(4) 0.02731(16) Uani 1 1 d . . .
Mo6 Mo 0.35522(5) 0.92931(4) 0.66407(4) 0.03152(17) Uani 1 1 d . . .
Mo7 Mo -0.02068(4) 1.28040(4) 0.52322(4) 0.03096(17) Uani 1 1 d . . .
Mo8 Mo 0.35927(5) 1.31244(4) 0.53315(4) 0.03317(18) Uani 1 1 d . . .
Mo9 Mo 0.32651(5) 1.49669(4) 0.59301(4) 0.03107(17) Uani 1 1 d . . .
Mo10 Mo 0.12080(5) 1.24738(5) 0.81769(4) 0.03574(18) Uani 1 1 d . . .
Mo11 Mo 0.29777(5) 1.52746(4) 0.77302(4) 0.03536(18) Uani 1 1 d . . .
Mo12 Mo 0.56428(5) 0.87090(4) 0.69376(4) 0.03520(18) Uani 1 1 d . . .
Mo13 Mo -0.04550(4) 1.31194(5) 0.70513(4) 0.03452(18) Uani 1 1 d . . .
Mo14 Mo 0.16963(5) 1.19453(5) 0.49698(4) 0.0407(2) Uani 1 1 d . . .
Mo15 Mo 0.31026(5) 1.36782(5) 0.85621(4) 0.03724(18) Uani 1 1 d . . .
V1 V 0.18816(8) 1.34442(7) 0.66255(7) 0.0221(3) Uani 1 1 d . . .
V2 V 0.44607(8) 1.03740(7) 0.84581(6) 0.0202(3) Uani 1 1 d . . .
V3 V 0.45483(8) 1.39513(8) 0.71869(7) 0.0282(3) Uani 1 1 d . . .
V4 V 0.04556(8) 1.13966(8) 0.63798(7) 0.0269(3) Uani 1 1 d . . .
V5 V 0.16662(17) 1.37646(15) 0.45767(14) 0.0453(5) Uani 0.64 1 d P . .
V6 V 0.1045(3) 1.4415(3) 0.8323(2) 0.0453(5) Uani 0.36 1 d P . .
O18W O 0.6096(13) 0.8038(12) 1.0128(10) 0.093(5) Uiso 0.50 1 d P . .
O16W O 0.1329(11) 0.9156(11) 1.0026(9) 0.082(5) Uiso 0.50 1 d P . .
O17W O 0.2224(13) 1.1001(12) 0.9485(11) 0.102(6) Uiso 0.50 1 d P . .
O19W O -0.059(2) -0.1216(19) 0.8188(17) 0.070(8) Uiso 0.25 1 d P . .
O20W O 0.6329(17) 0.5581(17) 0.7224(15) 0.144(9) Uiso 0.50 1 d P . .
O18B O 0.689(2) 0.8451(19) 1.0317(17) 0.067(8) Uiso 0.25 1 d P . .
O21W O 0.181(2) 1.370(2) 1.0345(19) 0.082(9) Uiso 0.25 1 d P . .
O20B O 0.662(2) 0.587(2) 0.838(2) 0.096(11) Uiso 0.25 1 d P . .
O22W O 0.809(2) 0.7741(19) 0.7082(17) 0.178(11) Uiso 0.50 1 d P . .


_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
O1 Mo5 1.970(5) . ?
O1 Mo3 1.985(5) . ?
O1 Mo12 2.245(5) . ?
O2 Mo12 1.948(6) . ?
O2 Mo3 2.197(5) . ?
O2 Mo6 2.199(5) . ?
O3 Mo6 1.973(5) . ?
O3 Mo2 1.985(6) . ?
O3 Mo12 2.183(5) . ?
O4 Mo3 1.677(5) . ?
O5 Mo1 1.775(5) 2_677 ?
O5 Cu4 1.988(5) . ?
O6 Mo3 1.756(5) . ?
O6 Cu4 1.956(5) . ?
O7 Mo1 1.777(5) . ?
O7 Cu3 1.973(5) . ?
O8 V2 1.772(5) . ?
O8 Mo1 2.253(5) . ?
O8 Mo5 2.350(4) . ?
O8 Mo2 2.394(5) . ?
O9 V2 1.680(5) . ?
O9 Cu3 2.119(5) . ?
O9 Cu2 2.285(5) . ?
O10 Mo4 1.794(5) . ?
O10 Cu2 1.946(5) . ?
O11 V2 1.674(5) . ?
O11 Cu4 2.017(5) . ?
O11 Cu4 2.358(5) 2_677 ?
O12 V2 1.754(5) . ?
O12 Mo4 2.284(5) . ?
O12 Mo3 2.347(5) . ?
O12 Mo6 2.399(5) . ?
O14 Mo5 1.761(5) . ?
O14 Cu4 1.963(5) 2_677 ?
O15 V3 1.660(5) . ?
O15 Cu3 2.065(6) . ?
O16 V3 1.815(5) . ?
O16 Mo15 2.002(5) . ?
O16 Mo11 2.282(5) . ?
O17 V3 1.807(5) . ?
O17 Mo8 2.009(5) . ?
O17 Mo9 2.258(5) . ?
O18 V5 1.882(5) . ?
O18 Mo9 1.920(5) . ?
O18 Mo8 2.127(5) . ?
O20 V4 1.825(5) . ?
O20 Mo14 1.983(5) . ?
O20 Mo7 2.252(5) . ?
O21 V4 1.823(5) . ?
O21 Mo10 2.006(5) . ?
O21 Mo13 2.254(5) . ?
O22 Mo11 1.892(6) . ?
O22 V6 1.898(7) . ?
O22 Mo15 2.121(6) . ?
O23 Mo10 1.732(5) . ?
O23 Cu2 2.064(5) . ?
O24 V1 1.723(5) . ?
O24 Mo9 2.327(5) . ?
O24 Mo11 2.348(5) . ?
O25 V1 1.733(5) . ?
O25 Mo10 2.326(5) . ?
O25 Mo15 2.349(5) . ?
O26 Mo15 1.733(5) . ?
O26 Cu3 2.172(6) . ?
O27 Mo8 1.718(5) . ?
O27 Cu1 2.190(5) . ?
O28 Mo9 1.711(5) . ?
O29 Mo5 1.840(6) . ?
O29 Mo1 2.109(5) . ?
O30 Mo3 1.832(5) . ?
O30 Mo4 2.094(5) . ?
O31 V4 1.631(5) . ?
O31 Cu2 2.173(6) . ?
O32 Mo14 1.715(5) . ?
O32 Cu1 2.121(5) . ?
O33 Mo14 1.878(5) . ?
O33 Mo8 1.896(5) . ?
O34 Mo5 1.716(5) . ?
O35 Mo4 1.736(5) . ?
O35 Cu4 2.312(6) . ?
O36 Mo12 1.978(6) . ?
O36 Mo2 2.203(5) . ?
O36 Mo5 2.216(5) . ?
O37 V1 1.721(5) . ?
O37 Mo13 2.326(5) . ?
O37 Mo7 2.372(5) . ?
O38 V1 1.676(5) . ?
O38 Mo8 2.368(5) . ?
O38 Mo14 2.376(5) . ?
O39 Mo9 1.711(5) . ?
O40 Mo7 1.930(5) . ?
O40 Mo13 1.955(6) . ?
O41 Mo10 1.902(6) . ?
O41 Mo15 1.906(6) . ?
O42 V5 1.916(6) . ?
O42 Mo7 1.919(5) . ?
O42 Mo14 2.116(5) . ?
O43 Mo13 1.883(5) . ?
O43 V6 1.896(7) . ?
O43 Mo10 2.113(5) . ?
O44 Mo10 1.680(6) . ?
O45 Mo2 1.806(6) . ?
O45 Mo1 2.113(5) . ?
O46 Mo1 1.720(6) . ?
O47 V3 1.627(6) . ?
O48 Mo15 1.693(6) . ?
O49 Mo11 1.938(5) . ?
O49 Mo9 1.943(5) . ?
O50 Mo7 1.696(6) . ?
O51 Mo13 1.704(6) . ?
O52 Mo8 1.665(5) . ?
O53 Mo14 1.674(6) . ?
O54 Mo6 1.784(5) . ?
O54 Cu2 2.070(5) . ?
O54 Cu1 2.222(6) . ?
O55 Mo2 1.782(5) . ?
O55 Cu1 2.137(6) . ?
O55 Cu3 2.178(5) . ?
O56 Mo7 1.707(6) . ?
O57 V4 1.641(6) . ?
O58 Mo13 1.716(6) . ?
O59 Mo11 1.710(6) . ?
O60 Mo11 1.709(6) . ?
O61 Cu1 1.987(6) . ?
O62 Mo4 1.705(6) . ?
O63 Mo12 1.705(6) . ?
O64 Mo6 1.702(6) . ?
O65 Mo2 1.706(5) . ?
O66 Mo6 1.808(6) . ?
O66 Mo4 2.164(6) . ?
O67 Mo12 1.707(6) . ?
O68 Cu1 1.968(5) . ?
O68 Cu2 1.989(5) . ?
O68 Cu3 1.997(5) . ?
O69 V5 1.511(9) . ?
O70 V5 1.620(14) . ?
O71 V6 1.58(2) . ?
O72 V6 1.515(18) . ?
O2W O20W 1.80(3) . ?
Cu4 O14 1.963(5) 2_677 ?
Cu4 O11 2.358(5) 2_677 ?
Mo1 O5 1.775(5) 2_677 ?
O18W O18B 1.31(3) . ?
O17W O18B 1.54(4) 2_677 ?
O18B O17W 1.54(4) 2_677 ?

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
Mo5 O1 Mo3 155.1(3) . . ?
Mo5 O1 Mo12 103.0(2) . . ?
Mo3 O1 Mo12 101.9(2) . . ?
Mo12 O2 Mo3 104.9(2) . . ?
Mo12 O2 Mo6 104.9(2) . . ?
Mo3 O2 Mo6 112.2(2) . . ?
Mo6 O3 Mo2 150.1(3) . . ?
Mo6 O3 Mo12 104.6(2) . . ?
Mo2 O3 Mo12 105.3(2) . . ?
Mo1 O5 Cu4 142.7(3) 2_677 . ?
Mo3 O6 Cu4 139.5(3) . . ?
Mo1 O7 Cu3 143.2(3) . . ?
V2 O8 Mo1 125.7(2) . . ?
V2 O8 Mo5 118.2(2) . . ?
Mo1 O8 Mo5 93.37(17) . . ?
V2 O8 Mo2 120.1(2) . . ?
Mo1 O8 Mo2 92.65(17) . . ?
Mo5 O8 Mo2 100.51(16) . . ?
V2 O9 Cu3 123.1(3) . . ?
V2 O9 Cu2 118.3(3) . . ?
Cu3 O9 Cu2 92.72(19) . . ?
Mo4 O10 Cu2 142.8(3) . . ?
V2 O11 Cu4 128.4(3) . . ?
V2 O11 Cu4 118.8(2) . 2_677 ?
Cu4 O11 Cu4 98.68(19) . 2_677 ?
V2 O12 Mo4 126.1(2) . . ?
V2 O12 Mo3 116.4(2) . . ?
Mo4 O12 Mo3 92.79(18) . . ?
V2 O12 Mo6 121.8(2) . . ?
Mo4 O12 Mo6 92.62(17) . . ?
Mo3 O12 Mo6 100.52(17) . . ?
Mo5 O14 Cu4 135.8(3) . 2_677 ?
V3 O15 Cu3 140.4(3) . . ?
V3 O16 Mo15 138.7(3) . . ?
V3 O16 Mo11 117.4(3) . . ?
Mo15 O16 Mo11 100.6(2) . . ?
V3 O17 Mo8 138.9(3) . . ?
V3 O17 Mo9 116.8(3) . . ?
Mo8 O17 Mo9 102.1(2) . . ?
V5 O18 Mo9 136.7(3) . . ?
V5 O18 Mo8 110.1(3) . . ?
Mo9 O18 Mo8 110.2(2) . . ?
V4 O20 Mo14 137.4(3) . . ?
V4 O20 Mo7 117.2(2) . . ?
Mo14 O20 Mo7 103.0(2) . . ?
V4 O21 Mo10 137.5(3) . . ?
V4 O21 Mo13 117.7(3) . . ?
Mo10 O21 Mo13 101.6(2) . . ?
Mo11 O22 V6 134.5(3) . . ?
Mo11 O22 Mo15 110.5(3) . . ?
V6 O22 Mo15 112.8(3) . . ?
Mo10 O23 Cu2 148.9(3) . . ?
V1 O24 Mo9 129.9(3) . . ?
V1 O24 Mo11 129.0(3) . . ?
Mo9 O24 Mo11 91.99(18) . . ?
V1 O25 Mo10 129.6(3) . . ?
V1 O25 Mo15 129.5(3) . . ?
Mo10 O25 Mo15 90.26(18) . . ?
Mo15 O26 Cu3 146.2(3) . . ?
Mo8 O27 Cu1 137.7(3) . . ?
Mo5 O29 Mo1 115.9(2) . . ?
Mo3 O30 Mo4 117.2(3) . . ?
V4 O31 Cu2 139.8(3) . . ?
Mo14 O32 Cu1 142.0(3) . . ?
Mo14 O33 Mo8 121.4(3) . . ?
Mo4 O35 Cu4 135.9(3) . . ?
Mo12 O36 Mo2 104.8(2) . . ?
Mo12 O36 Mo5 103.8(2) . . ?
Mo2 O36 Mo5 111.3(2) . . ?
V1 O37 Mo13 128.9(3) . . ?
V1 O37 Mo7 130.2(3) . . ?
Mo13 O37 Mo7 92.07(18) . . ?
V1 O38 Mo8 132.9(3) . . ?
V1 O38 Mo14 131.7(3) . . ?
Mo8 O38 Mo14 87.84(17) . . ?
Mo7 O40 Mo13 121.0(3) . . ?
Mo10 O41 Mo15 120.9(3) . . ?
V5 O42 Mo7 136.0(3) . . ?
V5 O42 Mo14 109.8(2) . . ?
Mo7 O42 Mo14 110.6(2) . . ?
Mo13 O43 V6 132.7(3) . . ?
Mo13 O43 Mo10 111.4(3) . . ?
V6 O43 Mo10 113.3(3) . . ?
Mo2 O45 Mo1 118.0(2) . . ?
Mo11 O49 Mo9 120.1(3) . . ?
Mo6 O54 Cu2 132.3(3) . . ?
Mo6 O54 Cu1 131.7(3) . . ?
Cu2 O54 Cu1 92.3(2) . . ?
Mo2 O55 Cu1 133.7(3) . . ?
Mo2 O55 Cu3 130.0(3) . . ?
Cu1 O55 Cu3 92.7(2) . . ?
Mo6 O66 Mo4 116.8(3) . . ?
Cu1 O68 Cu2 103.0(2) . . ?
Cu1 O68 Cu3 103.9(2) . . ?
Cu2 O68 Cu3 106.3(2) . . ?
O68 Cu1 O61 173.1(2) . . ?
O68 Cu1 O32 96.30(19) . . ?
O61 Cu1 O32 88.6(2) . . ?
O68 Cu1 O55 81.34(19) . . ?
O61 Cu1 O55 93.8(2) . . ?
O32 Cu1 O55 177.6(2) . . ?
O68 Cu1 O27 95.20(19) . . ?
O61 Cu1 O27 89.9(2) . . ?
O32 Cu1 O27 87.1(2) . . ?
O55 Cu1 O27 92.7(2) . . ?
O68 Cu1 O54 79.5(2) . . ?
O61 Cu1 O54 95.3(3) . . ?
O32 Cu1 O54 95.1(2) . . ?
O55 Cu1 O54 84.8(2) . . ?
O27 Cu1 O54 174.40(19) . . ?
O10 Cu2 O68 171.1(2) . . ?
O10 Cu2 O23 92.0(2) . . ?
O68 Cu2 O23 93.5(2) . . ?
O10 Cu2 O54 92.3(2) . . ?
O68 Cu2 O54 82.8(2) . . ?
O23 Cu2 O54 173.6(2) . . ?
O10 Cu2 O31 91.2(2) . . ?
O68 Cu2 O31 96.2(2) . . ?
O23 Cu2 O31 86.0(2) . . ?
O54 Cu2 O31 89.2(2) . . ?
O10 Cu2 O9 94.4(2) . . ?
O68 Cu2 O9 78.51(19) . . ?
O23 Cu2 O9 91.01(19) . . ?
O54 Cu2 O9 93.35(19) . . ?
O31 Cu2 O9 173.8(2) . . ?
O7 Cu3 O68 169.9(2) . . ?
O7 Cu3 O15 88.7(2) . . ?
O68 Cu3 O15 96.9(2) . . ?
O7 Cu3 O9 92.8(2) . . ?
O68 Cu3 O9 82.5(2) . . ?
O15 Cu3 O9 174.3(2) . . ?
O7 Cu3 O26 97.1(2) . . ?
O68 Cu3 O26 91.57(19) . . ?
O15 Cu3 O26 87.1(2) . . ?
O9 Cu3 O26 87.3(2) . . ?
O7 Cu3 O55 91.7(2) . . ?
O68 Cu3 O55 79.7(2) . . ?
O15 Cu3 O55 92.0(2) . . ?
O9 Cu3 O55 93.4(2) . . ?
O26 Cu3 O55 171.1(2) . . ?
O6 Cu4 O14 177.5(2) . 2_677 ?
O6 Cu4 O5 90.2(2) . . ?
O14 Cu4 O5 92.1(2) 2_677 . ?
O6 Cu4 O11 90.7(2) . . ?
O14 Cu4 O11 86.9(2) 2_677 . ?
O5 Cu4 O11 175.1(2) . . ?
O6 Cu4 O35 88.1(2) . . ?
O14 Cu4 O35 92.9(2) 2_677 . ?
O5 Cu4 O35 92.9(2) . . ?
O11 Cu4 O35 92.0(2) . . ?
O6 Cu4 O11 91.01(19) . 2_677 ?
O14 Cu4 O11 87.69(19) 2_677 2_677 ?
O5 Cu4 O11 93.9(2) . 2_677 ?
O11 Cu4 O11 81.32(19) . 2_677 ?
O35 Cu4 O11 173.20(18) . 2_677 ?
O46 Mo1 O5 104.1(3) . 2_677 ?
O46 Mo1 O7 104.5(3) . . ?
O5 Mo1 O7 102.8(2) 2_677 . ?
O46 Mo1 O29 95.3(3) . . ?
O5 Mo1 O29 87.6(2) 2_677 . ?
O7 Mo1 O29 154.4(2) . . ?
O46 Mo1 O45 94.0(3) . . ?
O5 Mo1 O45 155.2(2) 2_677 . ?
O7 Mo1 O45 88.7(2) . . ?
O29 Mo1 O45 73.7(2) . . ?
O46 Mo1 O8 163.4(2) . . ?
O5 Mo1 O8 86.6(2) 2_677 . ?
O7 Mo1 O8 85.1(2) . . ?
O29 Mo1 O8 72.10(19) . . ?
O45 Mo1 O8 72.40(19) . . ?
O65 Mo2 O55 104.0(3) . . ?
O65 Mo2 O45 104.1(3) . . ?
O55 Mo2 O45 98.5(3) . . ?
O65 Mo2 O3 100.3(3) . . ?
O55 Mo2 O3 90.3(2) . . ?
O45 Mo2 O3 151.1(2) . . ?
O65 Mo2 O36 94.2(2) . . ?
O55 Mo2 O36 157.3(2) . . ?
O45 Mo2 O36 89.8(2) . . ?
O3 Mo2 O36 73.0(2) . . ?
O65 Mo2 O8 166.3(2) . . ?
O55 Mo2 O8 89.7(2) . . ?
O45 Mo2 O8 74.4(2) . . ?
O3 Mo2 O8 78.22(18) . . ?
O36 Mo2 O8 72.27(17) . . ?
O4 Mo3 O6 103.9(3) . . ?
O4 Mo3 O30 103.0(3) . . ?
O6 Mo3 O30 98.5(2) . . ?
O4 Mo3 O1 100.5(2) . . ?
O6 Mo3 O1 91.6(2) . . ?
O30 Mo3 O1 151.3(2) . . ?
O4 Mo3 O2 94.1(2) . . ?
O6 Mo3 O2 159.3(2) . . ?
O30 Mo3 O2 87.2(2) . . ?
O1 Mo3 O2 74.9(2) . . ?
O4 Mo3 O12 166.5(2) . . ?
O6 Mo3 O12 89.6(2) . . ?
O30 Mo3 O12 74.6(2) . . ?
O1 Mo3 O12 78.69(18) . . ?
O2 Mo3 O12 72.64(18) . . ?
O62 Mo4 O35 105.0(3) . . ?
O62 Mo4 O10 103.5(3) . . ?
O35 Mo4 O10 102.7(3) . . ?
O62 Mo4 O30 95.7(3) . . ?
O35 Mo4 O30 90.6(2) . . ?
O10 Mo4 O30 152.7(2) . . ?
O62 Mo4 O66 92.3(3) . . ?
O35 Mo4 O66 157.7(2) . . ?
O10 Mo4 O66 86.4(2) . . ?
O30 Mo4 O66 73.4(2) . . ?
O62 Mo4 O12 162.0(3) . . ?
O35 Mo4 O12 88.3(2) . . ?
O10 Mo4 O12 84.9(2) . . ?
O30 Mo4 O12 71.61(19) . . ?
O66 Mo4 O12 72.09(19) . . ?
O34 Mo5 O14 104.0(3) . . ?
O34 Mo5 O29 102.7(3) . . ?
O14 Mo5 O29 97.5(2) . . ?
O34 Mo5 O1 101.7(3) . . ?
O14 Mo5 O1 93.1(2) . . ?
O29 Mo5 O1 150.1(2) . . ?
O34 Mo5 O36 92.9(2) . . ?
O14 Mo5 O36 161.1(2) . . ?
O29 Mo5 O36 86.7(2) . . ?
O1 Mo5 O36 75.0(2) . . ?
O34 Mo5 O8 165.6(2) . . ?
O14 Mo5 O8 90.41(19) . . ?
O29 Mo5 O8 74.54(19) . . ?
O1 Mo5 O8 77.55(19) . . ?
O36 Mo5 O8 72.90(17) . . ?
O64 Mo6 O54 105.2(3) . . ?
O64 Mo6 O66 104.0(3) . . ?
O54 Mo6 O66 98.8(3) . . ?
O64 Mo6 O3 99.7(3) . . ?
O54 Mo6 O3 90.8(2) . . ?
O66 Mo6 O3 151.0(2) . . ?
O64 Mo6 O2 95.1(3) . . ?
O54 Mo6 O2 155.9(2) . . ?
O66 Mo6 O2 88.7(2) . . ?
O3 Mo6 O2 72.7(2) . . ?
O64 Mo6 O12 166.6(2) . . ?
O54 Mo6 O12 88.0(2) . . ?
O66 Mo6 O12 75.6(2) . . ?
O3 Mo6 O12 77.46(18) . . ?
O2 Mo6 O12 71.58(17) . . ?
O50 Mo7 O56 104.1(3) . . ?
O50 Mo7 O42 99.3(3) . . ?
O56 Mo7 O42 101.5(3) . . ?
O50 Mo7 O40 101.6(3) . . ?
O56 Mo7 O40 98.1(3) . . ?
O42 Mo7 O40 146.8(2) . . ?
O50 Mo7 O20 161.7(2) . . ?
O56 Mo7 O20 93.4(2) . . ?
O42 Mo7 O20 71.8(2) . . ?
O40 Mo7 O20 80.5(2) . . ?
O50 Mo7 O37 86.4(2) . . ?
O56 Mo7 O37 166.4(3) . . ?
O42 Mo7 O37 85.0(2) . . ?
O40 Mo7 O37 71.0(2) . . ?
O20 Mo7 O37 77.07(18) . . ?
O52 Mo8 O27 103.6(3) . . ?
O52 Mo8 O33 101.9(3) . . ?
O27 Mo8 O33 100.9(2) . . ?
O52 Mo8 O17 100.3(3) . . ?
O27 Mo8 O17 93.6(2) . . ?
O33 Mo8 O17 149.7(2) . . ?
O52 Mo8 O18 94.7(2) . . ?
O27 Mo8 O18 159.5(2) . . ?
O33 Mo8 O18 83.9(2) . . ?
O17 Mo8 O18 73.94(19) . . ?
O52 Mo8 O38 169.9(2) . . ?
O27 Mo8 O38 85.9(2) . . ?
O33 Mo8 O38 72.5(2) . . ?
O17 Mo8 O38 82.3(2) . . ?
O18 Mo8 O38 76.48(18) . . ?
O28 Mo9 O39 103.7(3) . . ?
O28 Mo9 O18 99.2(2) . . ?
O39 Mo9 O18 100.7(3) . . ?
O28 Mo9 O49 101.3(3) . . ?
O39 Mo9 O49 97.7(3) . . ?
O18 Mo9 O49 148.2(2) . . ?
O28 Mo9 O17 162.9(2) . . ?
O39 Mo9 O17 92.7(2) . . ?
O18 Mo9 O17 72.62(19) . . ?
O49 Mo9 O17 80.9(2) . . ?
O28 Mo9 O24 86.8(2) . . ?
O39 Mo9 O24 166.7(2) . . ?
O18 Mo9 O24 85.3(2) . . ?
O49 Mo9 O24 72.0(2) . . ?
O17 Mo9 O24 77.69(18) . . ?
O44 Mo10 O23 103.8(3) . . ?
O44 Mo10 O41 99.1(3) . . ?
O23 Mo10 O41 101.6(2) . . ?
O44 Mo10 O21 99.7(3) . . ?
O23 Mo10 O21 92.6(2) . . ?
O41 Mo10 O21 152.9(2) . . ?
O44 Mo10 O43 93.6(3) . . ?
O23 Mo10 O43 159.4(2) . . ?
O41 Mo10 O43 86.1(2) . . ?
O21 Mo10 O43 73.4(2) . . ?
O44 Mo10 O25 168.7(3) . . ?
O23 Mo10 O25 86.0(2) . . ?
O41 Mo10 O25 73.2(2) . . ?
O21 Mo10 O25 85.1(2) . . ?
O43 Mo10 O25 77.85(19) . . ?
O59 Mo11 O60 104.7(3) . . ?
O59 Mo11 O22 101.4(3) . . ?
O60 Mo11 O22 100.6(3) . . ?
O59 Mo11 O49 98.0(3) . . ?
O60 Mo11 O49 100.9(3) . . ?
O22 Mo11 O49 146.2(2) . . ?
O59 Mo11 O16 91.0(3) . . ?
O60 Mo11 O16 164.0(3) . . ?
O22 Mo11 O16 72.9(2) . . ?
O49 Mo11 O16 79.4(2) . . ?
O59 Mo11 O24 165.8(3) . . ?
O60 Mo11 O24 87.0(3) . . ?
O22 Mo11 O24 83.8(2) . . ?
O49 Mo11 O24 71.6(2) . . ?
O16 Mo11 O24 77.87(18) . . ?
O67 Mo12 O63 102.7(3) . . ?
O67 Mo12 O2 103.7(3) . . ?
O63 Mo12 O2 103.3(3) . . ?
O67 Mo12 O36 103.7(3) . . ?
O63 Mo12 O36 103.6(3) . . ?
O2 Mo12 O36 136.0(2) . . ?
O67 Mo12 O3 88.2(3) . . ?
O63 Mo12 O3 169.2(2) . . ?
O2 Mo12 O3 73.5(2) . . ?
O36 Mo12 O3 73.6(2) . . ?
O67 Mo12 O1 172.8(3) . . ?
O63 Mo12 O1 84.5(2) . . ?
O2 Mo12 O1 74.4(2) . . ?
O36 Mo12 O1 74.1(2) . . ?
O3 Mo12 O1 84.63(18) . . ?
O51 Mo13 O58 104.2(3) . . ?
O51 Mo13 O43 100.8(3) . . ?
O58 Mo13 O43 102.1(3) . . ?
O51 Mo13 O40 101.2(3) . . ?
O58 Mo13 O40 96.2(3) . . ?
O43 Mo13 O40 146.8(2) . . ?
O51 Mo13 O21 164.7(2) . . ?
O58 Mo13 O21 90.8(2) . . ?
O43 Mo13 O21 72.5(2) . . ?
O40 Mo13 O21 79.9(2) . . ?
O51 Mo13 O37 87.7(2) . . ?
O58 Mo13 O37 164.6(3) . . ?
O43 Mo13 O37 84.8(2) . . ?
O40 Mo13 O37 71.6(2) . . ?
O21 Mo13 O37 78.11(18) . . ?
O53 Mo14 O32 103.6(3) . . ?
O53 Mo14 O33 102.3(3) . . ?
O32 Mo14 O33 99.9(2) . . ?
O53 Mo14 O20 98.8(3) . . ?
O32 Mo14 O20 94.8(2) . . ?
O33 Mo14 O20 150.6(2) . . ?
O53 Mo14 O42 95.6(3) . . ?
O32 Mo14 O42 159.1(2) . . ?
O33 Mo14 O42 83.9(2) . . ?
O20 Mo14 O42 73.7(2) . . ?
O53 Mo14 O38 171.8(3) . . ?
O32 Mo14 O38 83.7(2) . . ?
O33 Mo14 O38 72.6(2) . . ?
O20 Mo14 O38 83.9(2) . . ?
O42 Mo14 O38 77.78(19) . . ?
O48 Mo15 O26 103.7(3) . . ?
O48 Mo15 O41 99.0(3) . . ?
O26 Mo15 O41 100.8(3) . . ?
O48 Mo15 O16 101.0(3) . . ?
O26 Mo15 O16 91.7(2) . . ?
O41 Mo15 O16 153.1(2) . . ?
O48 Mo15 O22 93.8(3) . . ?
O26 Mo15 O22 159.7(2) . . ?
O41 Mo15 O22 86.4(2) . . ?
O16 Mo15 O22 74.5(2) . . ?
O48 Mo15 O25 168.0(3) . . ?
O26 Mo15 O25 86.6(2) . . ?
O41 Mo15 O25 72.6(2) . . ?
O16 Mo15 O25 84.7(2) . . ?
O22 Mo15 O25 77.4(2) . . ?
O38 V1 O24 109.0(3) . . ?
O38 V1 O37 109.4(3) . . ?
O24 V1 O37 109.6(3) . . ?
O38 V1 O25 106.9(3) . . ?
O24 V1 O25 110.9(3) . . ?
O37 V1 O25 111.0(3) . . ?
O11 V2 O9 108.3(2) . . ?
O11 V2 O12 107.6(3) . . ?
O9 V2 O12 109.0(2) . . ?
O11 V2 O8 109.8(2) . . ?
O9 V2 O8 107.6(2) . . ?
O12 V2 O8 114.3(2) . . ?
O47 V3 O15 105.3(3) . . ?
O47 V3 O17 110.6(3) . . ?
O15 V3 O17 107.0(3) . . ?
O47 V3 O16 112.4(3) . . ?
O15 V3 O16 106.2(3) . . ?
O17 V3 O16 114.6(2) . . ?
O31 V4 O57 105.5(3) . . ?
O31 V4 O21 105.8(3) . . ?
O57 V4 O21 111.3(3) . . ?
O31 V4 O20 106.9(3) . . ?
O57 V4 O20 112.3(3) . . ?
O21 V4 O20 114.2(3) . . ?
O69 V5 O70 100.0(7) . . ?
O69 V5 O18 106.6(4) . . ?
O70 V5 O18 110.5(6) . . ?
O69 V5 O42 105.5(4) . . ?
O70 V5 O42 112.4(6) . . ?
O18 V5 O42 119.7(3) . . ?
O72 V6 O71 89.8(12) . . ?
O72 V6 O22 109.0(7) . . ?
O71 V6 O22 114.0(8) . . ?
O72 V6 O43 112.9(7) . . ?
O71 V6 O43 111.0(9) . . ?
O22 V6 O43 117.0(3) . . ?
O18W O18B O17W 175(3) . 2_677 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.966
_refine_diff_density_min         -1.954
_refine_diff_density_rms         0.177
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.071 0.333 0.119 166 22 ' '
2 -0.072 0.666 0.881 166 22 ' '
3 0.469 0.678 0.966 10 3 ' '
4 0.531 0.322 0.034 10 3 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 993294'
#######################################################################
#
#                 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_x

_vrf_PLAT306_x                   
;
PROBLEM:Isolated Oxygen Atom (H-atoms Missing ?) .......        O03 Check 
RESPONSE:The hydrogen atoms of the water molecules could not 
be directly located from the difference Fourier maps 
because of the presence of too many heavy atoms in the structures. 
When we provide the formula in CIF files, 
these hydrogen atoms are directly added according to the 
principle of charge balance and the case that one 
water molecule have two hydrogen atoms. 
However, there are not the atomic coordinates 
of these hydrogen atoms in CIF texts, which results 
in the discrepancy between the proposed formula and 
the formula obtained from single crystal analyses. 
This phenomenon is also very common in polyoxometalate chemistry 
(such as Chem. Eur. J. 2008, 14, 9223-9239; 
Inorg. Chem. 2007, 46, 4569 C4574; 
Inorg. Chem. 2006, 45, 4313 C4315). 

;
# end Validation Reply Form 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H144 Cu11 Mo30 N10 Na O181 V9'
_chemical_formula_weight         7239.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Na Na 0.0362 0.0249 '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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_hall  -C2yc

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                   53.884(5)
_cell_length_b                   13.9563(11)
_cell_length_c                   26.848(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.181(2)
_cell_angle_gamma                90.00
_cell_volume                     19575(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6916
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.38

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             13836
_exptl_absorpt_coefficient_mu    3.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_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            49646
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.00
_reflns_number_total             17200
_reflns_number_gt                10476
_reflns_threshold_expression     >2sigma(I)

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

_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.
The command °omit-2 50+- was used to omit the weak reflections above 50 degree.
The %EADP+- command was used to make the Cu5 and Na1 atoms have the same ADP values. 
The contributions of the seriously disordered solvent molecules to the X-ray 
diffraction patterns were estimated by using PLATON/SQUEEZE tool, that is 69 electrons
per formula unit, Lattice solvent water molecules (10 electrons/H2O) was present, and the electrons 
recovered by SQUEEZE have been assigned as 7 water molecules per formula unit, these water molecules 
have been included in the formula for the calculation of intensive properties.
The 'simu'command was used to make the atoms move in similar directions with 
approximately similar amplitudes.The H atoms 
on O atoms were not located but included in the molecular formulae directly.
During the refinement, the °isor+- command was used to restrain the non-H 
atoms with ADP and NPD problems.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1306P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17200
_refine_ls_number_parameters     1237
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.2150
_refine_ls_wR_factor_gt          0.1907
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.012
_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
Mo1 Mo 0.128223(19) 0.24541(8) 0.56786(4) 0.0435(3) Uani 1 1 d . . .
Mo2 Mo 0.18535(2) 0.15838(8) 0.57046(5) 0.0486(3) Uani 1 1 d . . .
Mo3 Mo 0.20488(2) 0.54964(8) 0.56481(5) 0.0467(3) Uani 1 1 d . . .
Mo4 Mo 0.12305(2) 0.31930(9) 0.68213(5) 0.0498(3) Uani 1 1 d . . .
Mo5 Mo 0.21872(2) 0.47133(9) 0.77193(4) 0.0494(3) Uani 1 1 d . . .
Mo6 Mo 0.228649(19) 0.32727(9) 0.56712(4) 0.0469(3) Uani 1 1 d . . .
Mo8 Mo 0.17592(2) 0.29680(10) 0.77240(5) 0.0558(3) Uani 1 1 d . . .
Mo9 Mo 0.19864(2) 0.62570(10) 0.67642(5) 0.0591(4) Uani 1 1 d . . .
Mo10 Mo 0.09273(2) 0.70673(9) 0.45988(6) 0.0591(4) Uani 1 1 d . . .
Mo11 Mo 0.06216(2) 0.50916(9) 0.40353(5) 0.0520(3) Uani 1 1 d . . .
Mo12 Mo 0.02344(2) 0.69093(9) 0.41262(6) 0.0612(4) Uani 1 1 d . . .
Mo13 Mo 0.04791(2) 0.65524(10) 0.65119(6) 0.0676(4) Uani 1 1 d . . .
Mo14 Mo 0.08476(2) 0.78502(9) 0.59215(7) 0.0693(4) Uani 1 1 d . . .
Mo15 Mo 0.01564(2) 0.76767(9) 0.54517(7) 0.0657(4) Uani 1 1 d . . .
Mo16 Mo 0.05344(2) 0.87196(9) 0.48116(8) 0.0801(5) Uani 1 1 d . . .
V1 V 0.18342(3) 0.37237(15) 0.64740(7) 0.0358(5) Uani 1 1 d . . .
V2 V 0.15458(4) 0.53098(17) 0.74313(9) 0.0481(6) Uani 1 1 d . . .
V3 V 0.05303(3) 0.57361(15) 0.52733(9) 0.0442(5) Uani 1 1 d . . .
V4 V 0.16621(4) 0.36537(14) 0.49522(8) 0.0373(5) Uani 1 1 d . . .
V5 V 0.24970(6) 0.4798(3) 0.67090(14) 0.0300(8) Uani 0.50 1 d P . .
Cu1 Cu 0.11049(2) 0.48561(10) 0.51828(6) 0.0393(4) Uani 1 1 d . . .
Cu2 Cu 0.14216(3) 0.65227(10) 0.57302(6) 0.0425(4) Uani 1 1 d . . .
Cu3 Cu 0.10456(3) 0.55446(11) 0.62908(6) 0.0457(4) Uani 1 1 d . . .
Cu4 Cu -0.00315(2) 0.53304(10) 0.55703(6) 0.0406(4) Uani 1 1 d . . .
Cu6 Cu 0.16128(3) 0.37779(14) 0.36874(6) 0.0583(5) Uani 1 1 d . . .
Cu5 Cu 0.1561(3) 0.1230(9) 0.6752(6) 0.089(2) Uani 0.50 1 d P . .
Na1 Na 0.1562(11) 0.102(3) 0.685(2) 0.089(2) Uani 0.50 1 d P . .
O1A O 0.2644(3) 0.3862(12) 0.6995(6) 0.041(4) Uani 0.50 1 d P . .
O1B O 0.2719(3) 0.5538(12) 0.6701(7) 0.045(4) Uani 0.50 1 d PU . .
O1 O 0.19575(14) 0.3624(6) 0.7125(3) 0.043(2) Uani 1 1 d . . .
O2 O 0.19470(14) 0.4239(6) 0.5314(3) 0.0422(19) Uani 1 1 d . . .
O3 O 0.15579(14) 0.2709(5) 0.5321(3) 0.0418(19) Uani 1 1 d . . .
O4 O 0.23278(13) 0.4489(6) 0.6037(3) 0.044(2) Uani 1 1 d . . .
O5 O 0.22777(14) 0.5270(7) 0.7131(3) 0.052(2) Uani 1 1 d . . .
O6 O 0.15484(16) 0.2367(6) 0.7143(3) 0.054(2) Uani 1 1 d . . .
O7 O 0.24352(16) 0.3527(7) 0.5190(4) 0.056(2) Uani 1 1 d . . .
O8 O 0.18492(15) 0.5555(6) 0.7295(3) 0.051(2) Uani 1 1 d . . .
O9 O 0.15939(15) 0.1656(6) 0.6054(3) 0.049(2) Uani 1 1 d . . .
O10 O 0.20917(18) 0.0995(7) 0.6125(4) 0.066(3) Uani 1 1 d . . .
O11 O 0.14391(14) 0.4463(6) 0.4857(3) 0.045(2) Uani 1 1 d . . .
O12 O 0.07748(14) 0.5045(5) 0.5555(3) 0.043(2) Uani 1 1 d . . .
O13 O 0.17516(14) 0.6007(6) 0.5424(3) 0.046(2) Uani 1 1 d . . .
O14 O 0.15086(13) 0.3535(6) 0.6294(3) 0.0409(19) Uani 1 1 d . . .
O15 O 0.11414(14) 0.6279(6) 0.5054(4) 0.054(2) Uani 1 1 d . . .
O16 O 0.15381(18) 0.5702(8) 0.8010(4) 0.070(3) Uani 1 1 d . . .
O17 O 0.11147(14) 0.3465(6) 0.5401(3) 0.045(2) Uani 1 1 d . . .
O18 O 0.10618(14) 0.4187(6) 0.6531(3) 0.044(2) Uani 1 1 d . . .
O19 O 0.12998(13) 0.5263(5) 0.5868(3) 0.0376(18) Uani 1 1 d . . .
O20 O 0.17322(18) 0.0785(7) 0.5234(4) 0.073(3) Uani 1 1 d . . .
O21 O 0.19968(13) 0.2953(5) 0.6165(3) 0.0390(19) Uani 1 1 d . . .
O22 O 0.11261(17) 0.1541(6) 0.5309(4) 0.057(2) Uani 1 1 d . . .
O23 O 0.11506(14) 0.2283(6) 0.6276(3) 0.046(2) Uani 1 1 d . . .
O24 O 0.18743(14) 0.4863(6) 0.6291(3) 0.044(2) Uani 1 1 d . . .
O25 O 0.24200(16) 0.3852(7) 0.7873(4) 0.060(2) Uani 1 1 d . . .
O26 O 0.14654(14) 0.4049(6) 0.7335(3) 0.047(2) Uani 1 1 d . . .
O27 O 0.21710(14) 0.6259(6) 0.6243(3) 0.046(2) Uani 1 1 d . . .
O28 O 0.22257(18) 0.5909(7) 0.5269(3) 0.061(3) Uani 1 1 d . . .
O29 O 0.20524(15) 0.2311(6) 0.5322(3) 0.048(2) Uani 1 1 d . . .
O30 O 0.16983(14) 0.6668(6) 0.6416(3) 0.045(2) Uani 1 1 d . . .
O31 O 0.13362(15) 0.5886(7) 0.7017(4) 0.057(2) Uani 1 1 d . . .
O32 O 0.05738(13) 0.6097(6) 0.4665(3) 0.046(2) Uani 1 1 d . . .
O33 O 0.07637(16) 0.5832(8) 0.6601(4) 0.068(3) Uani 1 1 d . . .
O34 O 0.0455(2) 0.6793(10) 0.7120(5) 0.101(4) Uani 1 1 d . . .
O35 O 0.02318(16) 0.7634(7) 0.6144(5) 0.084(4) Uani 1 1 d . . .
O36 O 0.04949(16) 0.8600(7) 0.5494(5) 0.081(4) Uani 1 1 d . . .
O37 O 0.10280(19) 0.8886(7) 0.6039(5) 0.094(4) Uani 1 1 d . . .
O38 O 0.02631(14) 0.5092(6) 0.5195(4) 0.058(3) Uani 1 1 d . . .
O39 O 0.20109(18) 0.2211(8) 0.7869(4) 0.073(3) Uani 1 1 d . . .
O40 O -0.00455(14) 0.6659(6) 0.5337(4) 0.051(2) Uani 1 1 d . . .
O41 O 0.22795(18) 0.5617(7) 0.8170(3) 0.064(3) Uani 1 1 d . . .
O42 O 0.21173(15) 0.7174(6) 0.7110(3) 0.055(2) Uani 1 1 d . . .
O43 O 0.05139(14) 0.6692(6) 0.5691(4) 0.051(2) Uani 1 1 d . . .
O44 O 0.08811(15) 0.4587(6) 0.4517(3) 0.047(2) Uani 1 1 d . . .
O45 O -0.00446(18) 0.8628(7) 0.5309(6) 0.097(4) Uani 1 1 d . . .
O46 O 0.00554(19) 0.7692(8) 0.3716(5) 0.100(5) Uani 1 1 d . . .
O47 O 0.11248(18) 0.7933(7) 0.4465(5) 0.091(4) Uani 1 1 d . . .
O48 O 0.08624(15) 0.6298(7) 0.4054(4) 0.062(3) Uani 1 1 d . . .
O49 O 0.25063(16) 0.2613(7) 0.6100(4) 0.064(3) Uani 1 1 d . . .
O50 O 0.16924(15) 0.3294(6) 0.4382(3) 0.051(2) Uani 1 1 d . . .
O51 O 0.10427(18) 0.2752(7) 0.7184(4) 0.065(3) Uani 1 1 d . . .
O52 O 0.15109(17) 0.7828(6) 0.5552(4) 0.066(3) Uani 1 1 d . . .
O53 O 0.03536(17) 0.4469(7) 0.4121(4) 0.065(3) Uani 1 1 d . . .
O54 O 0.10741(15) 0.6899(6) 0.6063(4) 0.061(3) Uani 1 1 d . . .
O55 O 0.05725(16) 0.7856(7) 0.4255(5) 0.079(4) Uani 1 1 d . . .
O56 O 0.08216(15) 0.7676(6) 0.5175(4) 0.059(3) Uani 1 1 d . . .
O57 O 0.02540(15) 0.7536(6) 0.4792(4) 0.060(3) Uani 1 1 d . . .
O58 O 0.19217(16) 0.4161(7) 0.8008(3) 0.055(2) Uani 1 1 d . . .
O59 O 0.02337(16) 0.5721(7) 0.6275(4) 0.072(3) Uani 1 1 d . . .
O61 O 0.00220(14) 0.6030(6) 0.4240(4) 0.054(2) Uani 1 1 d . . .
O62 O 0.03834(16) 0.6218(8) 0.3707(4) 0.072(3) Uani 1 1 d . . .
O63 O 0.06624(19) 0.4655(8) 0.3454(4) 0.081(3) Uani 1 1 d . . .
O64 O 0.07145(18) 0.7750(7) 0.6473(5) 0.078(3) Uani 1 1 d . . .
O65 O 0.07775(18) 0.9529(7) 0.4888(6) 0.109(5) Uani 1 1 d . . .
O66 O 0.02737(18) 0.9399(7) 0.4530(6) 0.104(5) Uani 1 1 d . . .
O67 O 0.1590(2) 0.2762(9) 0.8177(4) 0.079(3) Uani 1 1 d . . .
N1 N 0.2382(3) 0.5542(12) 0.9273(6) 0.095(5) Uani 1 1 d . . .
N2 N 0.1359(6) 0.132(2) 0.4221(10) 0.113(14) Uani 0.50 1 d P . .
N4 N 0.2376(2) 0.7884(9) 0.2127(4) 0.063(3) Uani 1 1 d . . .
N5 N 0.2014(2) 0.8385(9) 0.9318(5) 0.069(4) Uani 1 1 d . . .
O1W O 0.1867(2) 0.5145(9) 0.3918(4) 0.088(4) Uani 1 1 d . . .
O2W O 0.1927(2) 0.3044(11) 0.3548(6) 0.114(5) Uani 1 1 d . . .
O5W O 0.3474(4) 0.6775(12) 0.3030(9) 0.076(7) Uani 0.50 1 d P . .
O6W O 0.0988(4) 0.2739(13) 0.4176(8) 0.072(6) Uani 0.50 1 d P . .
O7W O 0.2551(4) 0.2436(16) 0.1192(8) 0.091(8) Uani 0.50 1 d P . .
O8W O 0.1610(5) 0.3495(17) 0.9358(7) 0.219(11) Uani 1 1 d . . .
O11W O 0.1164(4) 0.6164(18) 0.3296(8) 0.083(7) Uani 0.50 1 d P . .
O12W O 0.0505(4) 0.6307(16) 0.1375(9) 0.196(9) Uiso 1 1 d . . .
O13W O 0.0983(3) 0.3429(15) 0.3429(6) 0.059(5) Uani 0.50 1 d P . .
O15W O 0.2198(7) 0.032(3) 0.9487(16) 0.168(14) Uani 0.50 1 d PU . .
O20W O 0.1319(2) -0.0476(9) 0.5272(9) 0.174(9) Uani 1 1 d . . .
O21W O 0.3153(5) 0.6617(19) 0.2138(10) 0.102(8) Uani 0.50 1 d P . .
O22W O 0.1971(5) 0.0650(19) 0.7131(9) 0.097(8) Uani 0.50 1 d P . .
O23W O 0.1480(4) -0.0071(13) 0.6448(9) 0.076(7) Uani 0.50 1 d P . .
O9W O 0.0575(7) 0.707(3) 0.0072(17) 0.153(13) Uani 0.56(4) 1 d PU . .
O9B O 0.0525(5) 0.681(3) 0.049(2) 0.135(17) Uani 0.44(4) 1 d PU . .
O10A O 0.9736(4) 0.9585(14) 0.4191(9) 0.083(7) Uani 0.50 1 d P . .
O3W O 0.1287(4) 0.4548(16) 0.3815(8) 0.059(5) Uani 0.50 1 d PU . .
O3B O 0.1326(4) 0.4030(19) 0.3617(11) 0.091(7) Uani 0.50 1 d PU . .
O24W O 0.1411(5) 0.0546(17) 0.7362(10) 0.104(8) Uani 0.50 1 d P . .
O4W O 0.1378(3) 0.2435(14) 0.3429(7) 0.157(7) Uani 1 1 d . . .
O25W O 0.2038(4) -0.0930(18) 0.6705(13) 0.133(13) Uani 0.50 1 d P . .
O26W O 0.0604(6) 0.1363(18) 0.4527(16) 0.147(14) Uani 0.50 1 d P . .
O27W O 0.0869(7) 0.057(2) 0.649(3) 0.26(3) Uani 0.50 1 d P . .
O29W O 0.0709(5) 0.244(2) 0.3144(9) 0.109(9) Uani 0.50 1 d P . .
O30W O 0.0833(8) 0.514(3) 0.2545(12) 0.156(14) Uani 0.50 1 d PU . .
O31W O 0.1156(6) 0.232(3) 0.2432(11) 0.156(14) Uani 0.50 1 d P . .
O32W O 0.0260(10) 0.268(4) 0.352(2) 0.100(16) Uiso 0.25 1 d P . .
O32B O 0.0137(9) 0.375(3) 0.3006(19) 0.088(14) Uiso 0.25 1 d P . .
O30B O 0.0952(7) 0.415(4) 0.2764(14) 0.178(15) Uani 0.50 1 d PU . .
O33W O 0.2783(8) 0.254(3) 0.0445(12) 0.189(18) Uani 0.50 1 d P . .
O34W O 0.1938(11) 0.866(4) 0.579(2) 0.27(3) Uani 0.50 1 d PU . .
O35W O 0.0564(16) 0.132(5) 0.521(2) 0.39(5) Uani 0.50 1 d P . .
O36W O 0.9565(10) 0.065(2) 0.3157(17) 0.21(2) Uani 0.50 1 d P . .
O37W O 0.0640(9) 0.719(3) 0.3001(19) 0.088(14) Uiso 0.25 1 d P . .
O38W O 0.1765(11) 0.020(4) 0.838(2) 0.122(19) Uani 0.25 1 d PU . .
O39W O 0.0596(8) 0.876(4) 0.334(2) 0.13(3) Uani 0.25 1 d P . .
O40W O 0.0582(9) 0.821(3) 0.1516(19) 0.214(19) Uani 0.50 1 d PU . .
O41W O 0.9976(8) 0.514(3) 0.2957(17) 0.081(13) Uani 0.25 1 d PU . .
O42W O 0.2919(10) 0.635(4) 0.634(2) 0.102(16) Uani 0.25 1 d PU . .
O43W O 0.1105(8) 0.854(3) 0.3156(19) 0.083(14) Uani 0.25 1 d P . .


_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 O22 1.705(9) . ?
Mo1 O17 1.741(8) . ?
Mo1 O23 1.921(8) . ?
Mo1 O3 1.988(8) . ?
Mo1 O9 2.061(8) . ?
Mo1 O14 2.347(8) . ?
Mo1 Na1 3.71(4) . ?
Mo2 O20 1.691(10) . ?
Mo2 O10 1.699(9) . ?
Mo2 O9 1.867(8) . ?
Mo2 O29 1.942(8) . ?
Mo2 O3 2.294(8) . ?
Mo2 O21 2.304(8) . ?
Mo3 O28 1.659(8) . ?
Mo3 O13 1.720(8) . ?
Mo3 O27 1.897(8) . ?
Mo3 O2 1.985(8) . ?
Mo3 O4 2.135(8) . ?
Mo3 O24 2.333(8) . ?
Mo4 O51 1.684(9) . ?
Mo4 O18 1.736(8) . ?
Mo4 O23 1.906(9) . ?
Mo4 O26 2.019(8) . ?
Mo4 O6 2.070(8) . ?
Mo4 O14 2.348(8) . ?
Mo4 Na1 3.51(5) . ?
Mo5 O25 1.713(9) . ?
Mo5 O41 1.735(10) . ?
Mo5 O5 1.927(9) . ?
Mo5 O58 1.946(8) . ?
Mo5 O8 2.232(8) . ?
Mo5 O1 2.329(8) . ?
Mo6 O49 1.705(9) . ?
Mo6 O7 1.717(8) . ?
Mo6 O29 1.921(8) . ?
Mo6 O4 1.946(8) . ?
Mo6 O2 2.286(8) . ?
Mo6 O21 2.325(8) . ?
Mo8 O39 1.687(10) . ?
Mo8 O67 1.714(10) . ?
Mo8 O6 1.887(9) . ?
Mo8 O58 1.947(10) . ?
Mo8 O26 2.250(8) . ?
Mo8 O1 2.327(8) . ?
Mo8 Na1 3.59(6) . ?
Mo9 O42 1.636(9) . ?
Mo9 O30 1.703(8) . ?
Mo9 O27 1.906(8) . ?
Mo9 O8 2.013(8) . ?
Mo9 O5 2.138(8) . ?
Mo9 O24 2.321(9) . ?
Mo10 O47 1.705(10) . ?
Mo10 O48 1.778(11) . ?
Mo10 O15 1.829(8) . ?
Mo10 O56 1.968(10) . ?
Mo10 O55 2.203(9) . ?
Mo10 O32 2.379(8) . ?
Mo11 O63 1.739(12) . ?
Mo11 O53 1.749(9) . ?
Mo11 O44 1.799(8) . ?
Mo11 O62 2.083(9) . ?
Mo11 O48 2.118(9) . ?
Mo11 O32 2.260(9) . ?
Mo12 O46 1.679(10) . ?
Mo12 O61 1.755(8) . ?
Mo12 O62 1.813(11) . ?
Mo12 O57 1.969(11) . ?
Mo12 O55 2.208(9) . ?
Mo12 O32 2.330(8) . ?
Mo13 O34 1.702(12) . ?
Mo13 O59 1.757(9) . ?
Mo13 O33 1.800(9) . ?
Mo13 O35 2.094(11) . ?
Mo13 O64 2.117(11) . ?
Mo13 O43 2.267(10) . ?
Mo14 O37 1.727(10) . ?
Mo14 O54 1.781(8) . ?
Mo14 O64 1.801(12) . ?
Mo14 O56 1.989(10) . ?
Mo14 O36 2.226(10) . ?
Mo14 O43 2.384(8) . ?
Mo15 O45 1.697(10) . ?
Mo15 O40 1.770(8) . ?
Mo15 O35 1.803(13) . ?
Mo15 O57 1.978(10) . ?
Mo15 O36 2.213(9) . ?
Mo15 O43 2.325(8) . ?
Mo16 O65 1.704(10) . ?
Mo16 O66 1.711(9) . ?
Mo16 O36 1.902(13) . ?
Mo16 O55 1.969(13) . ?
Mo16 O56 2.174(9) . ?
Mo16 O57 2.230(8) . ?
V1 O24 1.693(9) . ?
V1 O1 1.716(8) . ?
V1 O14 1.722(7) . ?
V1 O21 1.723(8) . ?
V2 O31 1.595(9) . ?
V2 O16 1.657(9) . ?
V2 O8 1.794(8) . ?
V2 O26 1.815(9) . ?
V3 O12 1.658(8) . ?
V3 O38 1.667(8) . ?
V3 O43 1.758(9) . ?
V3 O32 1.779(9) . ?
V4 O11 1.622(8) . ?
V4 O50 1.657(9) . ?
V4 O2 1.800(8) . ?
V4 O3 1.818(8) . ?
V5 O1B 1.583(15) . ?
V5 O1A 1.621(16) . ?
V5 O4 1.861(9) . ?
V5 O5 1.942(9) . ?
Cu1 O44 1.933(8) . ?
Cu1 O19 1.966(8) . ?
Cu1 O17 2.025(8) . ?
Cu1 O15 2.034(8) . ?
Cu1 O11 2.255(8) . ?
Cu1 O12 2.259(8) . ?
Cu1 Cu2 3.042(2) . ?
Cu2 O19 1.943(8) . ?
Cu2 O52 1.973(9) . ?
Cu2 O30 2.076(8) . ?
Cu2 O15 2.085(9) . ?
Cu2 O13 2.252(8) . ?
Cu2 O54 2.324(9) . ?
Cu3 O33 1.945(8) . ?
Cu3 O18 1.996(9) . ?
Cu3 O54 2.004(9) . ?
Cu3 O19 2.019(7) . ?
Cu3 O31 2.233(8) . ?
Cu3 O12 2.260(8) . ?
Cu4 O40 1.953(8) . ?
Cu4 O61 1.963(8) 5_566 ?
Cu4 O38 2.104(9) . ?
Cu4 O53 2.117(10) 5_566 ?
Cu4 O59 2.144(11) . ?
Cu4 O38 2.208(10) 5_566 ?
Cu6 O3B 1.55(2) . ?
Cu6 O16 1.908(9) 6_565 ?
Cu6 O50 1.930(9) . ?
Cu6 O2W 2.091(13) . ?
Cu6 O3W 2.158(18) . ?
Cu6 O4W 2.273(19) . ?
Cu6 O1W 2.343(13) . ?
Cu5 O6 1.91(2) . ?
Cu5 O23W 2.00(3) . ?
Cu5 O9 2.016(15) . ?
Cu5 O24W 2.21(3) . ?
Cu5 O22W 2.34(3) . ?
Na1 O23W 1.85(6) . ?
Na1 O24W 1.89(5) . ?
Na1 O6 2.05(6) . ?
Na1 O22W 2.21(6) . ?
Na1 O9 2.35(4) . ?
Na1 O23 2.95(5) . ?
O16 Cu6 1.908(9) 6_566 ?
O38 Cu4 2.208(10) 5_566 ?
O53 Cu4 2.117(10) 5_566 ?
O61 Cu4 1.963(8) 5_566 ?
O9W O9B 1.28(5) . ?
O3W O3B 0.95(3) . ?
O30W O30B 1.58(5) . ?

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
O22 Mo1 O17 103.1(4) . . ?
O22 Mo1 O23 99.3(4) . . ?
O17 Mo1 O23 101.5(4) . . ?
O22 Mo1 O3 100.0(4) . . ?
O17 Mo1 O3 91.1(3) . . ?
O23 Mo1 O3 153.9(3) . . ?
O22 Mo1 O9 96.1(4) . . ?
O17 Mo1 O9 157.3(3) . . ?
O23 Mo1 O9 87.0(3) . . ?
O3 Mo1 O9 73.6(3) . . ?
O22 Mo1 O14 170.9(4) . . ?
O17 Mo1 O14 84.6(3) . . ?
O23 Mo1 O14 74.1(3) . . ?
O3 Mo1 O14 84.5(3) . . ?
O9 Mo1 O14 77.4(3) . . ?
O22 Mo1 Na1 97.3(9) . . ?
O17 Mo1 Na1 149.2(10) . . ?
O23 Mo1 Na1 52.0(10) . . ?
O3 Mo1 Na1 107.9(10) . . ?
O9 Mo1 Na1 35.2(10) . . ?
O14 Mo1 Na1 73.7(9) . . ?
O20 Mo2 O10 105.6(5) . . ?
O20 Mo2 O9 102.1(4) . . ?
O10 Mo2 O9 103.2(4) . . ?
O20 Mo2 O29 96.5(4) . . ?
O10 Mo2 O29 100.3(4) . . ?
O9 Mo2 O29 144.6(4) . . ?
O20 Mo2 O3 91.0(4) . . ?
O10 Mo2 O3 163.3(4) . . ?
O9 Mo2 O3 70.4(3) . . ?
O29 Mo2 O3 79.5(3) . . ?
O20 Mo2 O21 164.7(4) . . ?
O10 Mo2 O21 86.9(4) . . ?
O9 Mo2 O21 83.1(3) . . ?
O29 Mo2 O21 72.2(3) . . ?
O3 Mo2 O21 77.2(3) . . ?
O28 Mo3 O13 105.5(4) . . ?
O28 Mo3 O27 100.9(4) . . ?
O13 Mo3 O27 99.4(4) . . ?
O28 Mo3 O2 99.5(4) . . ?
O13 Mo3 O2 94.5(3) . . ?
O27 Mo3 O2 151.2(4) . . ?
O28 Mo3 O4 95.0(4) . . ?
O13 Mo3 O4 157.9(3) . . ?
O27 Mo3 O4 84.3(3) . . ?
O2 Mo3 O4 73.9(3) . . ?
O28 Mo3 O24 169.1(4) . . ?
O13 Mo3 O24 84.6(3) . . ?
O27 Mo3 O24 73.1(3) . . ?
O2 Mo3 O24 83.2(3) . . ?
O4 Mo3 O24 75.6(3) . . ?
O51 Mo4 O18 103.3(4) . . ?
O51 Mo4 O23 98.4(4) . . ?
O18 Mo4 O23 101.1(4) . . ?
O51 Mo4 O26 100.7(4) . . ?
O18 Mo4 O26 90.3(4) . . ?
O23 Mo4 O26 154.8(3) . . ?
O51 Mo4 O6 96.2(4) . . ?
O18 Mo4 O6 157.2(3) . . ?
O23 Mo4 O6 87.6(3) . . ?
O26 Mo4 O6 74.2(3) . . ?
O51 Mo4 O14 170.3(4) . . ?
O18 Mo4 O14 84.7(3) . . ?
O23 Mo4 O14 74.3(3) . . ?
O26 Mo4 O14 84.6(3) . . ?
O6 Mo4 O14 77.3(3) . . ?
O51 Mo4 Na1 92.8(9) . . ?
O18 Mo4 Na1 155.0(9) . . ?
O23 Mo4 Na1 57.1(10) . . ?
O26 Mo4 Na1 105.5(10) . . ?
O6 Mo4 Na1 31.4(10) . . ?
O14 Mo4 Na1 77.9(8) . . ?
O25 Mo5 O41 105.9(5) . . ?
O25 Mo5 O5 99.4(4) . . ?
O41 Mo5 O5 101.1(4) . . ?
O25 Mo5 O58 101.1(4) . . ?
O41 Mo5 O58 97.1(4) . . ?
O5 Mo5 O58 147.7(3) . . ?
O25 Mo5 O8 161.9(4) . . ?
O41 Mo5 O8 91.9(4) . . ?
O5 Mo5 O8 73.0(3) . . ?
O58 Mo5 O8 79.9(3) . . ?
O25 Mo5 O1 86.7(4) . . ?
O41 Mo5 O1 165.1(4) . . ?
O5 Mo5 O1 84.3(3) . . ?
O58 Mo5 O1 72.3(3) . . ?
O8 Mo5 O1 76.3(3) . . ?
O49 Mo6 O7 104.2(4) . . ?
O49 Mo6 O29 102.5(4) . . ?
O7 Mo6 O29 98.6(4) . . ?
O49 Mo6 O4 98.9(4) . . ?
O7 Mo6 O4 100.6(4) . . ?
O29 Mo6 O4 146.7(3) . . ?
O49 Mo6 O2 162.5(4) . . ?
O7 Mo6 O2 92.0(4) . . ?
O29 Mo6 O2 81.1(3) . . ?
O4 Mo6 O2 71.2(3) . . ?
O49 Mo6 O21 87.9(4) . . ?
O7 Mo6 O21 166.3(4) . . ?
O29 Mo6 O21 72.0(3) . . ?
O4 Mo6 O21 83.6(3) . . ?
O2 Mo6 O21 76.8(3) . . ?
O39 Mo8 O67 105.6(5) . . ?
O39 Mo8 O6 101.5(5) . . ?
O67 Mo8 O6 101.2(5) . . ?
O39 Mo8 O58 100.7(4) . . ?
O67 Mo8 O58 97.6(5) . . ?
O6 Mo8 O58 145.7(4) . . ?
O39 Mo8 O26 163.9(4) . . ?
O67 Mo8 O26 90.3(4) . . ?
O6 Mo8 O26 72.6(3) . . ?
O58 Mo8 O26 78.8(3) . . ?
O39 Mo8 O1 85.8(4) . . ?
O67 Mo8 O1 166.3(5) . . ?
O6 Mo8 O1 83.6(3) . . ?
O58 Mo8 O1 72.3(3) . . ?
O26 Mo8 O1 78.8(3) . . ?
O39 Mo8 Na1 76.6(9) . . ?
O67 Mo8 Na1 102.4(9) . . ?
O6 Mo8 Na1 25.5(8) . . ?
O58 Mo8 Na1 159.8(8) . . ?
O26 Mo8 Na1 98.1(8) . . ?
O1 Mo8 Na1 87.5(8) . . ?
O42 Mo9 O30 104.8(4) . . ?
O42 Mo9 O27 100.7(4) . . ?
O30 Mo9 O27 99.5(4) . . ?
O42 Mo9 O8 99.3(4) . . ?
O30 Mo9 O8 96.3(4) . . ?
O27 Mo9 O8 150.3(4) . . ?
O42 Mo9 O5 94.4(4) . . ?
O30 Mo9 O5 159.6(4) . . ?
O27 Mo9 O5 83.3(3) . . ?
O8 Mo9 O5 73.5(3) . . ?
O42 Mo9 O24 169.9(4) . . ?
O30 Mo9 O24 84.4(3) . . ?
O27 Mo9 O24 73.3(3) . . ?
O8 Mo9 O24 83.5(3) . . ?
O5 Mo9 O24 77.0(3) . . ?
O47 Mo10 O48 105.2(6) . . ?
O47 Mo10 O15 104.0(4) . . ?
O48 Mo10 O15 98.7(4) . . ?
O47 Mo10 O56 100.1(5) . . ?
O48 Mo10 O56 150.5(4) . . ?
O15 Mo10 O56 89.5(4) . . ?
O47 Mo10 O55 94.6(4) . . ?
O48 Mo10 O55 89.0(4) . . ?
O15 Mo10 O55 157.1(4) . . ?
O56 Mo10 O55 74.0(4) . . ?
O47 Mo10 O32 166.3(4) . . ?
O48 Mo10 O32 73.6(3) . . ?
O15 Mo10 O32 89.6(3) . . ?
O56 Mo10 O32 78.2(3) . . ?
O55 Mo10 O32 71.8(3) . . ?
O63 Mo11 O53 103.6(5) . . ?
O63 Mo11 O44 105.2(4) . . ?
O53 Mo11 O44 103.4(4) . . ?
O63 Mo11 O62 94.9(5) . . ?
O53 Mo11 O62 89.3(4) . . ?
O44 Mo11 O62 152.8(4) . . ?
O63 Mo11 O48 95.1(5) . . ?
O53 Mo11 O48 155.9(4) . . ?
O44 Mo11 O48 86.0(4) . . ?
O62 Mo11 O48 73.8(4) . . ?
O63 Mo11 O32 162.1(4) . . ?
O53 Mo11 O32 87.7(4) . . ?
O44 Mo11 O32 85.2(3) . . ?
O62 Mo11 O32 71.1(4) . . ?
O48 Mo11 O32 70.7(3) . . ?
O46 Mo12 O61 106.0(5) . . ?
O46 Mo12 O62 102.1(6) . . ?
O61 Mo12 O62 98.2(4) . . ?
O46 Mo12 O57 101.6(6) . . ?
O61 Mo12 O57 92.6(4) . . ?
O62 Mo12 O57 150.1(4) . . ?
O46 Mo12 O55 91.9(5) . . ?
O61 Mo12 O55 160.0(4) . . ?
O62 Mo12 O55 86.7(4) . . ?
O57 Mo12 O55 74.5(4) . . ?
O46 Mo12 O32 164.1(4) . . ?
O61 Mo12 O32 89.9(3) . . ?
O62 Mo12 O32 74.1(4) . . ?
O57 Mo12 O32 78.1(3) . . ?
O55 Mo12 O32 72.7(3) . . ?
O34 Mo13 O59 104.5(6) . . ?
O34 Mo13 O33 104.2(5) . . ?
O59 Mo13 O33 102.7(4) . . ?
O34 Mo13 O35 96.9(6) . . ?
O59 Mo13 O35 88.3(4) . . ?
O33 Mo13 O35 152.7(5) . . ?
O34 Mo13 O64 94.5(6) . . ?
O59 Mo13 O64 155.6(5) . . ?
O33 Mo13 O64 87.0(4) . . ?
O35 Mo13 O64 74.2(4) . . ?
O34 Mo13 O43 163.7(5) . . ?
O59 Mo13 O43 86.5(4) . . ?
O33 Mo13 O43 84.7(4) . . ?
O35 Mo13 O43 71.0(4) . . ?
O64 Mo13 O43 72.0(4) . . ?
O37 Mo14 O54 105.0(4) . . ?
O37 Mo14 O64 103.5(6) . . ?
O54 Mo14 O64 99.0(5) . . ?
O37 Mo14 O56 100.6(5) . . ?
O54 Mo14 O56 90.0(4) . . ?
O64 Mo14 O56 151.0(4) . . ?
O37 Mo14 O36 94.1(4) . . ?
O54 Mo14 O36 156.1(4) . . ?
O64 Mo14 O36 89.9(5) . . ?
O56 Mo14 O36 72.4(4) . . ?
O37 Mo14 O43 165.9(4) . . ?
O54 Mo14 O43 89.1(3) . . ?
O64 Mo14 O43 74.6(4) . . ?
O56 Mo14 O43 78.0(3) . . ?
O36 Mo14 O43 72.0(3) . . ?
O45 Mo15 O40 104.9(4) . . ?
O45 Mo15 O35 103.2(6) . . ?
O40 Mo15 O35 97.3(4) . . ?
O45 Mo15 O57 99.9(6) . . ?
O40 Mo15 O57 92.9(4) . . ?
O35 Mo15 O57 151.4(4) . . ?
O45 Mo15 O36 91.7(4) . . ?
O40 Mo15 O36 160.0(4) . . ?
O35 Mo15 O36 89.5(5) . . ?
O57 Mo15 O36 72.9(4) . . ?
O45 Mo15 O43 164.7(4) . . ?
O40 Mo15 O43 90.4(3) . . ?
O35 Mo15 O43 74.6(4) . . ?
O57 Mo15 O43 78.7(3) . . ?
O36 Mo15 O43 73.3(3) . . ?
O65 Mo16 O66 102.1(5) . . ?
O65 Mo16 O36 102.0(6) . . ?
O66 Mo16 O36 101.6(6) . . ?
O65 Mo16 O55 106.1(6) . . ?
O66 Mo16 O55 103.3(6) . . ?
O36 Mo16 O55 137.2(4) . . ?
O65 Mo16 O56 87.1(4) . . ?
O66 Mo16 O56 170.8(4) . . ?
O36 Mo16 O56 75.2(4) . . ?
O55 Mo16 O56 74.7(4) . . ?
O65 Mo16 O57 172.0(5) . . ?
O66 Mo16 O57 85.5(4) . . ?
O36 Mo16 O57 73.9(4) . . ?
O55 Mo16 O57 74.0(4) . . ?
O56 Mo16 O57 85.3(3) . . ?
O24 V1 O1 109.0(4) . . ?
O24 V1 O14 104.8(4) . . ?
O1 V1 O14 112.7(4) . . ?
O24 V1 O21 109.3(4) . . ?
O1 V1 O21 108.9(4) . . ?
O14 V1 O21 111.9(4) . . ?
O31 V2 O16 108.1(5) . . ?
O31 V2 O8 106.6(4) . . ?
O16 V2 O8 111.2(4) . . ?
O31 V2 O26 106.6(4) . . ?
O16 V2 O26 113.2(5) . . ?
O8 V2 O26 110.7(4) . . ?
O12 V3 O38 108.0(4) . . ?
O12 V3 O43 108.0(4) . . ?
O38 V3 O43 108.2(4) . . ?
O12 V3 O32 108.4(4) . . ?
O38 V3 O32 110.0(5) . . ?
O43 V3 O32 114.1(4) . . ?
O11 V4 O50 107.5(4) . . ?
O11 V4 O2 105.7(4) . . ?
O50 V4 O2 111.9(4) . . ?
O11 V4 O3 106.0(4) . . ?
O50 V4 O3 113.4(4) . . ?
O2 V4 O3 111.8(4) . . ?
O1B V5 O1A 104.4(8) . . ?
O1B V5 O4 109.3(7) . . ?
O1A V5 O4 109.8(6) . . ?
O1B V5 O5 110.8(7) . . ?
O1A V5 O5 107.1(6) . . ?
O4 V5 O5 114.9(4) . . ?
O44 Cu1 O19 172.4(3) . . ?
O44 Cu1 O17 92.7(3) . . ?
O19 Cu1 O17 92.1(3) . . ?
O44 Cu1 O15 95.6(4) . . ?
O19 Cu1 O15 79.9(4) . . ?
O17 Cu1 O15 171.4(3) . . ?
O44 Cu1 O11 88.3(3) . . ?
O19 Cu1 O11 98.0(3) . . ?
O17 Cu1 O11 85.0(3) . . ?
O15 Cu1 O11 93.0(3) . . ?
O44 Cu1 O12 92.9(3) . . ?
O19 Cu1 O12 81.4(3) . . ?
O17 Cu1 O12 87.2(3) . . ?
O15 Cu1 O12 94.6(3) . . ?
O11 Cu1 O12 172.1(3) . . ?
O44 Cu1 Cu2 138.1(3) . . ?
O19 Cu1 Cu2 38.6(2) . . ?
O17 Cu1 Cu2 128.4(2) . . ?
O15 Cu1 Cu2 43.0(3) . . ?
O11 Cu1 Cu2 88.1(2) . . ?
O12 Cu1 Cu2 96.1(2) . . ?
O19 Cu2 O52 174.4(4) . . ?
O19 Cu2 O30 97.0(3) . . ?
O52 Cu2 O30 87.7(4) . . ?
O19 Cu2 O15 79.2(3) . . ?
O52 Cu2 O15 96.2(4) . . ?
O30 Cu2 O15 176.1(3) . . ?
O19 Cu2 O13 96.5(3) . . ?
O52 Cu2 O13 86.9(4) . . ?
O30 Cu2 O13 83.9(3) . . ?
O15 Cu2 O13 95.7(3) . . ?
O19 Cu2 O54 77.8(3) . . ?
O52 Cu2 O54 98.7(4) . . ?
O30 Cu2 O54 96.2(3) . . ?
O15 Cu2 O54 83.8(3) . . ?
O13 Cu2 O54 174.4(3) . . ?
O19 Cu2 Cu1 39.2(2) . . ?
O52 Cu2 Cu1 136.9(3) . . ?
O30 Cu2 Cu1 134.4(2) . . ?
O15 Cu2 Cu1 41.8(2) . . ?
O13 Cu2 Cu1 88.8(2) . . ?
O54 Cu2 Cu1 87.1(2) . . ?
O33 Cu3 O18 92.0(4) . . ?
O33 Cu3 O54 93.6(4) . . ?
O18 Cu3 O54 173.3(3) . . ?
O33 Cu3 O19 171.5(4) . . ?
O18 Cu3 O19 90.8(3) . . ?
O54 Cu3 O19 84.2(3) . . ?
O33 Cu3 O31 92.0(4) . . ?
O18 Cu3 O31 87.4(3) . . ?
O54 Cu3 O31 88.6(4) . . ?
O19 Cu3 O31 96.1(3) . . ?
O33 Cu3 O12 91.9(3) . . ?
O18 Cu3 O12 87.5(3) . . ?
O54 Cu3 O12 96.1(3) . . ?
O19 Cu3 O12 80.2(3) . . ?
O31 Cu3 O12 173.7(3) . . ?
O40 Cu4 O61 176.5(4) . 5_566 ?
O40 Cu4 O38 88.4(3) . . ?
O61 Cu4 O38 89.8(3) 5_566 . ?
O40 Cu4 O53 91.6(4) . 5_566 ?
O61 Cu4 O53 89.9(4) 5_566 5_566 ?
O38 Cu4 O53 174.3(4) . 5_566 ?
O40 Cu4 O59 90.4(4) . . ?
O61 Cu4 O59 92.7(4) 5_566 . ?
O38 Cu4 O59 92.6(3) . . ?
O53 Cu4 O59 93.1(4) 5_566 . ?
O40 Cu4 O38 89.2(4) . 5_566 ?
O61 Cu4 O38 87.5(4) 5_566 5_566 ?
O38 Cu4 O38 80.4(3) . 5_566 ?
O53 Cu4 O38 94.0(3) 5_566 5_566 ?
O59 Cu4 O38 173.0(3) . 5_566 ?
O3B Cu6 O16 80.0(10) . 6_565 ?
O3B Cu6 O50 100.1(10) . . ?
O16 Cu6 O50 178.1(5) 6_565 . ?
O3B Cu6 O2W 156.4(12) . . ?
O16 Cu6 O2W 90.4(5) 6_565 . ?
O50 Cu6 O2W 90.2(5) . . ?
O3B Cu6 O3W 23.1(12) . . ?
O16 Cu6 O3W 88.4(6) 6_565 . ?
O50 Cu6 O3W 91.0(6) . . ?
O2W Cu6 O3W 178.8(7) . . ?
O3B Cu6 O4W 71.7(11) . . ?
O16 Cu6 O4W 92.9(6) 6_565 . ?
O50 Cu6 O4W 89.0(5) . . ?
O2W Cu6 O4W 87.5(6) . . ?
O3W Cu6 O4W 92.6(8) . . ?
O3B Cu6 O1W 110.4(10) . . ?
O16 Cu6 O1W 85.1(4) 6_565 . ?
O50 Cu6 O1W 93.1(4) . . ?
O2W Cu6 O1W 89.9(5) . . ?
O3W Cu6 O1W 90.0(7) . . ?
O4W Cu6 O1W 176.7(5) . . ?
O6 Cu5 O23W 161.1(12) . . ?
O6 Cu5 O9 106.8(6) . . ?
O23W Cu5 O9 87.0(10) . . ?
O6 Cu5 O24W 83.3(10) . . ?
O23W Cu5 O24W 80.0(10) . . ?
O9 Cu5 O24W 161.3(12) . . ?
O6 Cu5 O22W 101.9(10) . . ?
O23W Cu5 O22W 87.2(10) . . ?
O9 Cu5 O22W 102.6(10) . . ?
O24W Cu5 O22W 90.3(10) . . ?
O23W Na1 O24W 93(2) . . ?
O23W Na1 O6 162(3) . . ?
O24W Na1 O6 88(3) . . ?
O23W Na1 O22W 95(3) . . ?
O24W Na1 O22W 104(2) . . ?
O6 Na1 O22W 102(3) . . ?
O23W Na1 O9 81(2) . . ?
O24W Na1 O9 160(3) . . ?
O6 Na1 O9 91.3(14) . . ?
O22W Na1 O9 97(2) . . ?
O23W Na1 O23 99(2) . . ?
O24W Na1 O23 101(3) . . ?
O6 Na1 O23 63.9(13) . . ?
O22W Na1 O23 151(2) . . ?
O9 Na1 O23 61.1(9) . . ?
O23W Na1 Mo4 131(2) . . ?
O24W Na1 Mo4 90(2) . . ?
O6 Na1 Mo4 31.7(9) . . ?
O22W Na1 Mo4 132(2) . . ?
O9 Na1 Mo4 78.8(11) . . ?
O23 Na1 Mo4 32.9(6) . . ?
O23W Na1 Mo8 174(2) . . ?
O24W Na1 Mo8 84(2) . . ?
O6 Na1 Mo8 23.3(9) . . ?
O22W Na1 Mo8 80.7(18) . . ?
O9 Na1 Mo8 103.4(15) . . ?
O23 Na1 Mo8 87.2(13) . . ?
Mo4 Na1 Mo8 54.9(9) . . ?
O23W Na1 Mo1 88.1(17) . . ?
O24W Na1 Mo1 131(3) . . ?
O6 Na1 Mo1 77.8(11) . . ?
O22W Na1 Mo1 126(2) . . ?
O9 Na1 Mo1 30.3(6) . . ?
O23 Na1 Mo1 30.9(4) . . ?
Mo4 Na1 Mo1 54.5(6) . . ?
Mo8 Na1 Mo1 98.0(10) . . ?
V1 O1 Mo8 127.4(4) . . ?
V1 O1 Mo5 130.8(4) . . ?
Mo8 O1 Mo5 92.3(3) . . ?
V4 O2 Mo3 138.6(4) . . ?
V4 O2 Mo6 116.6(4) . . ?
Mo3 O2 Mo6 103.2(3) . . ?
V4 O3 Mo1 139.4(4) . . ?
V4 O3 Mo2 117.9(4) . . ?
Mo1 O3 Mo2 100.3(3) . . ?
V5 O4 Mo6 131.3(5) . . ?
V5 O4 Mo3 116.1(4) . . ?
Mo6 O4 Mo3 110.3(4) . . ?
Mo5 O5 V5 130.8(5) . . ?
Mo5 O5 Mo9 109.4(4) . . ?
V5 O5 Mo9 115.7(4) . . ?
Mo8 O6 Cu5 136.7(7) . . ?
Mo8 O6 Na1 131.2(15) . . ?
Cu5 O6 Na1 10.4(14) . . ?
Mo8 O6 Mo4 111.5(4) . . ?
Cu5 O6 Mo4 111.7(6) . . ?
Na1 O6 Mo4 116.9(15) . . ?
V2 O8 Mo9 138.5(5) . . ?
V2 O8 Mo5 117.8(4) . . ?
Mo9 O8 Mo5 102.8(3) . . ?
Mo2 O9 Cu5 134.3(7) . . ?
Mo2 O9 Mo1 113.9(4) . . ?
Cu5 O9 Mo1 111.5(6) . . ?
Mo2 O9 Na1 131.6(15) . . ?
Cu5 O9 Na1 5.1(18) . . ?
Mo1 O9 Na1 114.5(15) . . ?
V4 O11 Cu1 137.6(5) . . ?
V3 O12 Cu3 119.4(4) . . ?
V3 O12 Cu1 119.3(4) . . ?
Cu3 O12 Cu1 90.7(3) . . ?
Mo3 O13 Cu2 139.1(5) . . ?
V1 O14 Mo1 127.8(4) . . ?
V1 O14 Mo4 128.3(4) . . ?
Mo1 O14 Mo4 89.7(3) . . ?
Mo10 O15 Cu1 129.0(4) . . ?
Mo10 O15 Cu2 133.5(5) . . ?
Cu1 O15 Cu2 95.2(4) . . ?
V2 O16 Cu6 166.3(6) . 6_566 ?
Mo1 O17 Cu1 151.0(4) . . ?
Mo4 O18 Cu3 151.7(4) . . ?
Cu2 O19 Cu1 102.2(4) . . ?
Cu2 O19 Cu3 103.8(3) . . ?
Cu1 O19 Cu3 107.6(3) . . ?
V1 O21 Mo2 129.2(4) . . ?
V1 O21 Mo6 130.3(4) . . ?
Mo2 O21 Mo6 92.1(3) . . ?
Mo4 O23 Mo1 119.9(4) . . ?
Mo4 O23 Na1 90.1(12) . . ?
Mo1 O23 Na1 97.1(11) . . ?
V1 O24 Mo9 131.6(4) . . ?
V1 O24 Mo3 132.3(4) . . ?
Mo9 O24 Mo3 89.4(3) . . ?
V2 O26 Mo4 139.4(5) . . ?
V2 O26 Mo8 117.9(4) . . ?
Mo4 O26 Mo8 99.9(4) . . ?
Mo3 O27 Mo9 118.8(4) . . ?
Mo6 O29 Mo2 119.3(4) . . ?
Mo9 O30 Cu2 144.5(5) . . ?
V2 O31 Cu3 136.6(5) . . ?
V3 O32 Mo11 125.2(4) . . ?
V3 O32 Mo12 116.6(4) . . ?
Mo11 O32 Mo12 93.1(3) . . ?
V3 O32 Mo10 121.2(4) . . ?
Mo11 O32 Mo10 93.3(3) . . ?
Mo12 O32 Mo10 101.4(3) . . ?
Mo13 O33 Cu3 141.9(7) . . ?
Mo15 O35 Mo13 117.8(5) . . ?
Mo16 O36 Mo15 106.7(5) . . ?
Mo16 O36 Mo14 104.8(4) . . ?
Mo15 O36 Mo14 110.0(5) . . ?
V3 O38 Cu4 125.8(5) . . ?
V3 O38 Cu4 122.3(6) . 5_566 ?
Cu4 O38 Cu4 99.6(3) . 5_566 ?
Mo15 O40 Cu4 137.1(5) . . ?
V3 O43 Mo13 125.7(4) . . ?
V3 O43 Mo15 116.1(4) . . ?
Mo13 O43 Mo15 93.4(3) . . ?
V3 O43 Mo14 121.9(4) . . ?
Mo13 O43 Mo14 92.4(3) . . ?
Mo15 O43 Mo14 101.1(3) . . ?
Mo11 O44 Cu1 142.0(5) . . ?
Mo10 O48 Mo11 119.7(5) . . ?
V4 O50 Cu6 137.5(5) . . ?
Mo11 O53 Cu4 140.2(6) . 5_566 ?
Mo14 O54 Cu3 132.0(5) . . ?
Mo14 O54 Cu2 131.4(5) . . ?
Cu3 O54 Cu2 91.9(3) . . ?
Mo16 O55 Mo10 103.2(5) . . ?
Mo16 O55 Mo12 104.5(4) . . ?
Mo10 O55 Mo12 111.4(4) . . ?
Mo10 O56 Mo14 151.9(5) . . ?
Mo10 O56 Mo16 104.3(5) . . ?
Mo14 O56 Mo16 103.7(4) . . ?
Mo12 O57 Mo15 152.9(5) . . ?
Mo12 O57 Mo16 103.7(4) . . ?
Mo15 O57 Mo16 103.4(4) . . ?
Mo5 O58 Mo8 119.1(4) . . ?
Mo13 O59 Cu4 140.1(7) . . ?
Mo12 O61 Cu4 138.2(4) . 5_566 ?
Mo12 O62 Mo11 117.4(5) . . ?
Mo14 O64 Mo13 117.8(5) . . ?
Na1 O22W Cu5 9.2(12) . . ?
Na1 O23W Cu5 10.7(14) . . ?
O3B O3W Cu6 39.7(18) . . ?
O3W O3B Cu6 117(3) . . ?
Na1 O24W Cu5 6(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.210
_refine_diff_density_min         -2.219
_refine_diff_density_rms         0.217
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.338 0.387 0.062 38 9 ' '
2 0.837 0.887 0.062 38 9 ' '
3 0.500 0.495 0.250 314 46 ' '
4 1.000 0.995 0.250 314 46 ' '
5 0.163 0.887 0.438 38 9 ' '
6 0.663 0.387 0.438 38 9 ' '
7 0.338 0.613 0.562 38 9 ' '
8 0.837 0.113 0.562 38 9 ' '
9 0.500 0.505 0.750 314 46 ' '
10 1.000 0.005 0.750 314 46 ' '
11 0.163 0.113 0.938 38 9 ' '
12 0.663 0.613 0.938 38 9 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 993295'
