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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_njy1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H44 Mo6 N6 O29.50 P'
_chemical_formula_weight         1279.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

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

_cell_length_a                   14.3564(12)
_cell_length_b                   13.8963(12)
_cell_length_c                   18.4197(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3674.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2477
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      20.30

_exptl_crystal_description       block
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2500
_exptl_absorpt_coefficient_mu    2.132
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3763
_exptl_absorpt_correction_T_max  0.6631
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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            17925
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5052
_reflns_number_gt                4858
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
 Refinement of 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.
;

_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)+(0.0516P)²+6.9885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_number_reflns         5052
_refine_ls_number_parameters     446
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo4 Mo -0.29575(4) 0.62137(4) 0.42187(3) 0.02154(14) Uani 1 1 d . . .
Mo2 Mo -0.53072(4) 0.60740(5) 0.17134(4) 0.02989(16) Uani 1 1 d . . .
Mo3 Mo -0.42448(4) 0.49414(4) 0.30520(4) 0.02975(16) Uani 1 1 d . . .
Mo1 Mo -0.51090(5) 0.84469(5) 0.15183(4) 0.03842(19) Uani 1 1 d . . .
Mo5 Mo -0.27382(5) 0.85475(5) 0.40290(4) 0.0379(2) Uani 1 1 d . . .
Mo6 Mo -0.38084(7) 0.96825(5) 0.26663(6) 0.0587(3) Uani 1 1 d . . .
P1 P -0.47770(12) 0.74574(12) 0.32911(10) 0.0196(4) Uani 1 1 d . . .
O1 O -0.6303(4) 0.8398(4) 0.1520(4) 0.0463(15) Uani 1 1 d . . .
O2 O -0.4853(5) 0.9055(6) 0.0739(4) 0.073(3) Uani 1 1 d . . .
O3 O -0.4833(4) 0.7150(5) 0.1170(3) 0.0390(14) Uani 1 1 d . . .
O4 O -0.5030(4) 0.9393(4) 0.2275(4) 0.0440(15) Uani 1 1 d . . .
O5 O -0.3631(4) 0.8508(5) 0.1867(4) 0.0453(16) Uani 1 1 d . . .
O6 O -0.5128(4) 0.7384(3) 0.2511(3) 0.0266(11) Uani 1 1 d . . .
O7 O -0.5169(5) 0.5197(6) 0.1080(4) 0.059(2) Uani 1 1 d . . .
O8 O -0.6470(4) 0.6335(4) 0.1687(3) 0.0377(13) Uani 1 1 d . . .
O9 O -0.5397(4) 0.5365(3) 0.2614(3) 0.0305(12) Uani 1 1 d . . .
O10 O -0.3876(3) 0.5818(4) 0.2098(3) 0.0318(12) Uani 1 1 d . . .
O11 O -0.3974(5) 0.3901(4) 0.2609(4) 0.058(2) Uani 1 1 d . . .
O12 O -0.4772(4) 0.4534(4) 0.3826(4) 0.0421(14) Uani 1 1 d . . .
O13 O -0.3044(3) 0.5286(3) 0.3445(3) 0.0285(12) Uani 1 1 d . . .
O14 O -0.4325(3) 0.6520(3) 0.3555(3) 0.0207(10) Uani 1 1 d . . .
O15 O -0.1845(4) 0.5983(4) 0.4511(3) 0.0347(13) Uani 1 1 d . . .
O16 O -0.3629(4) 0.5645(4) 0.4846(3) 0.0367(13) Uani 1 1 d . . .
O17 O -0.3226(4) 0.7484(4) 0.4578(3) 0.0296(12) Uani 1 1 d . . .
O18 O -0.2421(3) 0.7231(4) 0.3402(3) 0.0293(11) Uani 1 1 d . . .
O19 O -0.1603(4) 0.8609(4) 0.4310(4) 0.0533(18) Uani 1 1 d . . .
O20 O -0.3281(6) 0.9404(5) 0.4544(5) 0.070(2) Uani 1 1 d . . .
O21 O -0.2674(4) 0.9232(4) 0.3113(4) 0.0560(19) Uani 1 1 d . . .
O22 O -0.4144(4) 0.8327(3) 0.3406(3) 0.0310(12) Uani 1 1 d . . .
O23 O -0.3357(7) 1.0485(6) 0.2064(6) 0.106(4) Uani 1 1 d . . .
O24 O -0.4242(6) 1.0382(4) 0.3357(6) 0.082(3) Uani 1 1 d . . .
N1 N -0.2377(5) 0.6987(6) 0.1899(4) 0.0576(19) Uani 1 1 d DU . .
N2 N -0.7429(6) 0.7693(5) 0.2782(6) 0.059(2) Uani 1 1 d . . .
N3 N -0.7512(9) 0.9051(7) 0.0302(6) 0.080(3) Uani 1 1 d . . .
N4 N -0.5404(9) 0.9613(7) 0.4576(6) 0.093(4) Uani 1 1 d . . .
N5 N -0.6766(8) 0.7731(11) -0.0672(8) 0.107(5) Uani 1 1 d . . .
N6 N -0.5732(5) 0.5838(6) 0.4891(5) 0.052(2) Uani 1 1 d . . .
C1 C -0.2916(8) 0.8518(8) 0.1342(7) 0.073(3) Uani 1 1 d DU . .
H1A H -0.2492 0.9040 0.1455 0.088 Uiso 1 1 calc R . .
H1B H -0.3192 0.8657 0.0873 0.088 Uiso 1 1 calc R . .
C2 C -0.2362(10) 0.7607(8) 0.1279(6) 0.099(3) Uani 1 1 d DU . .
H2A H -0.2592 0.7249 0.0864 0.119 Uiso 1 1 calc R . .
H2B H -0.1719 0.7777 0.1178 0.119 Uiso 1 1 calc R . .
C3 C -0.3191(6) 0.5488(8) 0.1594(6) 0.058(3) Uani 1 1 d DU . .
H3A H -0.3440 0.5548 0.1106 0.069 Uiso 1 1 calc R . .
H3B H -0.3076 0.4810 0.1682 0.069 Uiso 1 1 calc R . .
C4 C -0.2300(7) 0.6004(7) 0.1628(7) 0.097(3) Uani 1 1 d DU . .
H4A H -0.1878 0.5649 0.1940 0.117 Uiso 1 1 calc R . .
H4B H -0.2029 0.6021 0.1146 0.117 Uiso 1 1 calc R . .
C5 C -0.1547(6) 0.7082(9) 0.3089(5) 0.055(2) Uani 1 1 d DU . .
H5A H -0.1326 0.6449 0.3228 0.066 Uiso 1 1 calc R . .
H5B H -0.1115 0.7551 0.3286 0.066 Uiso 1 1 calc R . .
C6 C -0.1531(7) 0.7151(10) 0.2304(5) 0.087(3) Uani 1 1 d DU . .
H6A H -0.1309 0.7790 0.2180 0.104 Uiso 1 1 calc R . .
H6B H -0.1069 0.6698 0.2128 0.104 Uiso 1 1 calc R . .
O1W O -0.1392(5) 1.0670(4) 0.3261(4) 0.0557(18) Uani 1 1 d . . .
O2W O -0.1685(4) 0.3922(4) 0.3524(4) 0.0448(15) Uani 1 1 d . . .
O3W O -0.4918(6) 0.7217(5) -0.0342(4) 0.063(2) Uani 1 1 d . . .
O4W O -0.4966(6) 0.7719(6) 0.5200(5) 0.069(2) Uani 1 1 d . . .
O5W O -0.7266(6) 0.6087(5) 0.0297(5) 0.068(2) Uani 1 1 d . . .
O6W O -0.5510(14) 0.7708(11) 0.6675(11) 0.082(6) Uani 0.50 1 d P . .
H1 H -0.541(5) 0.758(5) 0.359(4) 0.014(17) Uiso 1 1 d . . .


_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
Mo4 O16 1.700(5) . ?
Mo4 O15 1.716(5) . ?
Mo4 O17 1.924(5) . ?
Mo4 O13 1.925(5) . ?
Mo4 O18 2.203(5) . ?
Mo4 O14 2.352(5) . ?
Mo2 O7 1.699(6) . ?
Mo2 O8 1.709(5) . ?
Mo2 O3 1.924(6) . ?
Mo2 O9 1.934(6) . ?
Mo2 O10 2.202(5) . ?
Mo2 O6 2.354(5) . ?
Mo3 O11 1.705(6) . ?
Mo3 O12 1.710(6) . ?
Mo3 O13 1.930(5) . ?
Mo3 O9 1.933(5) . ?
Mo3 O10 2.203(6) . ?
Mo3 O14 2.384(5) . ?
Mo1 O2 1.706(7) . ?
Mo1 O1 1.716(6) . ?
Mo1 O4 1.919(6) . ?
Mo1 O3 1.953(7) . ?
Mo1 O5 2.218(6) . ?
Mo1 O6 2.351(5) . ?
Mo5 O20 1.710(7) . ?
Mo5 O19 1.713(6) . ?
Mo5 O17 1.922(5) . ?
Mo5 O21 1.939(7) . ?
Mo5 O18 2.210(5) . ?
Mo5 O22 2.342(5) . ?
Mo6 O23 1.702(9) . ?
Mo6 O24 1.718(10) . ?
Mo6 O21 1.929(6) . ?
Mo6 O4 1.939(6) . ?
Mo6 O5 2.212(7) . ?
Mo6 O22 2.374(5) . ?
P1 O6 1.526(5) . ?
P1 O22 1.527(5) . ?
P1 O14 1.534(4) . ?
P1 H1 1.08(8) . ?
O5 C1 1.411(13) . ?
O10 C3 1.429(10) . ?
O18 C5 1.397(10) . ?
N1 C2 1.430(9) . ?
N1 C6 1.444(9) . ?
N1 C4 1.458(9) . ?
C1 C2 1.499(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.467(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.450(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16 Mo4 O15 103.2(3) . . ?
O16 Mo4 O17 94.6(3) . . ?
O15 Mo4 O17 104.4(3) . . ?
O16 Mo4 O13 98.9(3) . . ?
O15 Mo4 O13 99.6(2) . . ?
O17 Mo4 O13 148.8(2) . . ?
O16 Mo4 O18 163.9(2) . . ?
O15 Mo4 O18 90.5(2) . . ?
O17 Mo4 O18 73.5(2) . . ?
O13 Mo4 O18 87.0(2) . . ?
O16 Mo4 O14 88.0(2) . . ?
O15 Mo4 O14 166.9(2) . . ?
O17 Mo4 O14 81.1(2) . . ?
O13 Mo4 O14 71.49(18) . . ?
O18 Mo4 O14 79.65(18) . . ?
O7 Mo2 O8 104.3(3) . . ?
O7 Mo2 O3 99.2(3) . . ?
O8 Mo2 O3 99.6(3) . . ?
O7 Mo2 O9 103.4(3) . . ?
O8 Mo2 O9 93.8(3) . . ?
O3 Mo2 O9 150.0(2) . . ?
O7 Mo2 O10 89.8(3) . . ?
O8 Mo2 O10 162.7(3) . . ?
O3 Mo2 O10 87.8(2) . . ?
O9 Mo2 O10 72.8(2) . . ?
O7 Mo2 O6 166.2(3) . . ?
O8 Mo2 O6 87.7(2) . . ?
O3 Mo2 O6 71.6(2) . . ?
O9 Mo2 O6 82.3(2) . . ?
O10 Mo2 O6 79.75(19) . . ?
O11 Mo3 O12 102.7(4) . . ?
O11 Mo3 O13 100.8(3) . . ?
O12 Mo3 O13 99.5(3) . . ?
O11 Mo3 O9 104.7(3) . . ?
O12 Mo3 O9 94.0(3) . . ?
O13 Mo3 O9 147.7(2) . . ?
O11 Mo3 O10 91.8(3) . . ?
O12 Mo3 O10 162.6(2) . . ?
O13 Mo3 O10 87.0(2) . . ?
O9 Mo3 O10 72.8(2) . . ?
O11 Mo3 O14 167.7(3) . . ?
O12 Mo3 O14 87.7(2) . . ?
O13 Mo3 O14 70.65(17) . . ?
O9 Mo3 O14 80.82(18) . . ?
O10 Mo3 O14 79.18(19) . . ?
O2 Mo1 O1 103.7(3) . . ?
O2 Mo1 O4 105.0(4) . . ?
O1 Mo1 O4 94.9(3) . . ?
O2 Mo1 O3 97.9(4) . . ?
O1 Mo1 O3 99.6(3) . . ?
O4 Mo1 O3 149.1(2) . . ?
O2 Mo1 O5 91.1(3) . . ?
O1 Mo1 O5 163.0(3) . . ?
O4 Mo1 O5 72.9(3) . . ?
O3 Mo1 O5 86.3(2) . . ?
O2 Mo1 O6 165.6(3) . . ?
O1 Mo1 O6 87.8(3) . . ?
O4 Mo1 O6 82.3(2) . . ?
O3 Mo1 O6 71.2(2) . . ?
O5 Mo1 O6 79.04(19) . . ?
O20 Mo5 O19 103.3(3) . . ?
O20 Mo5 O17 94.5(3) . . ?
O19 Mo5 O17 103.1(3) . . ?
O20 Mo5 O21 99.4(4) . . ?
O19 Mo5 O21 101.1(3) . . ?
O17 Mo5 O21 148.4(2) . . ?
O20 Mo5 O18 163.7(3) . . ?
O19 Mo5 O18 90.2(3) . . ?
O17 Mo5 O18 73.3(2) . . ?
O21 Mo5 O18 86.7(3) . . ?
O20 Mo5 O22 88.3(3) . . ?
O19 Mo5 O22 167.2(3) . . ?
O17 Mo5 O22 81.0(2) . . ?
O21 Mo5 O22 71.3(2) . . ?
O18 Mo5 O22 79.24(19) . . ?
O23 Mo6 O24 104.5(5) . . ?
O23 Mo6 O21 99.7(4) . . ?
O24 Mo6 O21 100.0(4) . . ?
O23 Mo6 O4 103.8(3) . . ?
O24 Mo6 O4 93.7(3) . . ?
O21 Mo6 O4 148.8(2) . . ?
O23 Mo6 O5 90.3(4) . . ?
O24 Mo6 O5 162.1(3) . . ?
O21 Mo6 O5 87.0(3) . . ?
O4 Mo6 O5 72.7(2) . . ?
O23 Mo6 O22 166.3(5) . . ?
O24 Mo6 O22 87.1(3) . . ?
O21 Mo6 O22 70.7(2) . . ?
O4 Mo6 O22 82.2(2) . . ?
O5 Mo6 O22 79.6(2) . . ?
O6 P1 O22 112.3(3) . . ?
O6 P1 O14 112.4(3) . . ?
O22 P1 O14 112.1(3) . . ?
O6 P1 H1 102(4) . . ?
O22 P1 H1 108(3) . . ?
O14 P1 H1 109(4) . . ?
Mo2 O3 Mo1 118.3(3) . . ?
Mo1 O4 Mo6 117.8(3) . . ?
C1 O5 Mo6 122.2(6) . . ?
C1 O5 Mo1 119.9(6) . . ?
Mo6 O5 Mo1 96.4(3) . . ?
P1 O6 Mo1 133.4(3) . . ?
P1 O6 Mo2 132.5(3) . . ?
Mo1 O6 Mo2 90.09(19) . . ?
Mo3 O9 Mo2 117.1(3) . . ?
C3 O10 Mo2 119.1(5) . . ?
C3 O10 Mo3 120.4(6) . . ?
Mo2 O10 Mo3 97.0(2) . . ?
Mo4 O13 Mo3 120.1(3) . . ?
P1 O14 Mo4 132.2(3) . . ?
P1 O14 Mo3 132.7(3) . . ?
Mo4 O14 Mo3 89.72(15) . . ?
Mo5 O17 Mo4 116.9(3) . . ?
C5 O18 Mo4 120.0(5) . . ?
C5 O18 Mo5 121.6(6) . . ?
Mo4 O18 Mo5 95.9(2) . . ?
Mo6 O21 Mo5 119.4(4) . . ?
P1 O22 Mo5 133.2(3) . . ?
P1 O22 Mo6 132.0(3) . . ?
Mo5 O22 Mo6 90.14(18) . . ?
C2 N1 C6 107.7(7) . . ?
C2 N1 C4 106.9(7) . . ?
C6 N1 C4 105.1(7) . . ?
O5 C1 C2 115.5(9) . . ?
O5 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
O5 C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
N1 C2 C1 116.0(10) . . ?
N1 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
N1 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
O10 C3 C4 114.6(9) . . ?
O10 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
O10 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
N1 C4 C3 114.0(9) . . ?
N1 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
N1 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
O18 C5 C6 114.6(8) . . ?
O18 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
O18 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
N1 C6 C5 119.5(9) . . ?
N1 C6 H6A 107.5 . . ?
C5 C6 H6A 107.5 . . ?
N1 C6 H6B 107.5 . . ?
C5 C6 H6B 107.5 . . ?
H6A C6 H6B 107.0 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.114
_database_code_depnum_ccdc_archive 'CCDC 951523'
#######################################################################
#
#                 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_njy1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H44 Mo6 N8 Na O34 P'
_chemical_formula_weight         1546.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   14.932(5)
_cell_length_b                   13.158(4)
_cell_length_c                   23.575(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4632(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9405
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3032
_exptl_absorpt_coefficient_mu    1.729
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5035
_exptl_absorpt_correction_T_max  0.5828
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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            24277
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4725
_reflns_number_gt                4344
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
 Refinement of 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.
;

_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)+(0.0443P)²+13.3628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4725
_refine_ls_number_parameters     331
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.002
_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 0.83480(2) 0.12144(2) 0.703365(13) 0.02264(10) Uani 1 1 d . . .
Mo2 Mo 0.77735(2) 0.11162(2) 0.450026(14) 0.02584(11) Uani 1 1 d . . .
Mo3 Mo 0.79498(3) -0.01515(2) 0.573057(14) 0.02755(11) Uani 1 1 d . . .
P1 P 0.77766(9) 0.2500 0.57752(5) 0.0182(3) Uani 1 2 d S . .
Na1 Na 0.5713(2) 0.2500 0.42129(12) 0.0523(7) Uani 1 2 d S . .
O1 O 0.8237(3) 0.0446(2) 0.76085(12) 0.0425(8) Uani 1 1 d . . .
O2 O 0.9429(2) 0.1029(2) 0.68254(14) 0.0393(7) Uani 1 1 d . . .
O3 O 0.6891(2) 0.1653(2) 0.71372(13) 0.0355(7) Uani 1 1 d . . .
O4 O 0.77811(19) 0.0440(2) 0.64558(11) 0.0276(6) Uani 1 1 d . . .
O5 O 0.8489(3) 0.2500 0.74182(15) 0.0259(8) Uani 1 2 d S . .
O6 O 0.8222(3) 0.2500 0.63537(15) 0.0227(8) Uani 1 2 d S . .
O7 O 0.8881(2) 0.1256(3) 0.43674(14) 0.0434(8) Uani 1 1 d . . .
O8 O 0.7345(2) 0.0660(2) 0.38776(13) 0.0429(8) Uani 1 1 d . . .
O9 O 0.6318(2) 0.1156(2) 0.48736(13) 0.0350(7) Uani 1 1 d . . .
O10 O 0.7420(3) 0.2500 0.44333(16) 0.0279(8) Uani 1 2 d S . .
O11 O 0.7786(2) -0.0126(2) 0.49199(12) 0.0346(7) Uani 1 1 d . . .
O12 O 0.80072(18) 0.15433(19) 0.54421(10) 0.0226(5) Uani 1 1 d . . .
O13 O 0.9087(2) -0.0227(2) 0.57345(13) 0.0405(7) Uani 1 1 d . . .
O14 O 0.6473(2) 0.0297(3) 0.56845(13) 0.0400(7) Uani 1 1 d . . .
O15 O 0.7607(3) -0.1369(2) 0.58603(15) 0.0503(9) Uani 1 1 d . . .
C1 C 0.6503(4) 0.2500 0.7153(3) 0.0324(13) Uani 1 2 d S . .
C2 C 0.5502(5) 0.2500 0.7192(4) 0.062(2) Uani 1 2 d S . .
H2A H 0.5288 0.1812 0.7203 0.094 Uiso 0.50 1 calc PR . .
H2B H 0.5256 0.2840 0.6868 0.094 Uiso 0.50 1 calc PR . .
H2C H 0.5320 0.2847 0.7531 0.094 Uiso 0.50 1 calc PR . .
C3 C 0.6020(3) 0.0801(3) 0.53323(19) 0.0347(10) Uani 1 1 d . . .
C4 C 0.5058(4) 0.1015(4) 0.5489(2) 0.0507(13) Uani 1 1 d . . .
H4A H 0.4923 0.0700 0.5846 0.076 Uiso 1 1 calc R . .
H4B H 0.4670 0.0745 0.5201 0.076 Uiso 1 1 calc R . .
H4C H 0.4970 0.1735 0.5518 0.076 Uiso 1 1 calc R . .
C5 C 0.9840(4) 0.7983(6) 0.4244(3) 0.076(2) Uani 1 1 d . . .
H5A H 1.0025 0.8398 0.3946 0.092 Uiso 1 1 calc R . .
C6 C 0.9307(8) 0.7500 0.5039(4) 0.085(3) Uani 1 2 d S . .
H6A H 0.9041 0.7500 0.5395 0.102 Uiso 1 2 calc SR . .
C7 C 0.0113(5) 0.1993(6) 0.3432(3) 0.079(2) Uani 1 1 d . . .
H7A H -0.0007 0.1565 0.3737 0.094 Uiso 1 1 calc R . .
C8 C 0.0407(7) 0.2500 0.2588(4) 0.074(3) Uani 1 2 d S . .
H8A H 0.0514 0.2500 0.2200 0.089 Uiso 1 2 calc SR . .
C9 C 0.8038(5) 0.2500 0.8521(3) 0.0165(14) Uani 0.70 2 d SPDU . 1
H9A H 0.8166 0.2500 0.8135 0.020 Uiso 0.70 2 calc SPR . 1
N3 N 0.7931(6) 0.1681(5) 0.8847(3) 0.069(2) Uani 0.70 1 d PD . 1
H3A H 0.7973 0.1059 0.8739 0.083 Uiso 0.70 1 calc PR . 1
C10 C 0.7747(7) 0.1999(6) 0.9369(4) 0.067(3) Uiso 0.70 1 d PD . 1
H10A H 0.7637 0.1585 0.9681 0.081 Uiso 0.70 1 calc PR . 1
C11 C 0.7743(12) 0.2500 0.9509(6) 0.019(3) Uani 0.30 2 d SPDU . 2
H11A H 0.7735 0.2500 0.9904 0.023 Uiso 0.30 2 calc SPR . 2
N4 N 0.7748(7) 0.1652(7) 0.9228(5) 0.021(2) Uiso 0.30 1 d PD . 2
H4D H 0.7628 0.1046 0.9341 0.026 Uiso 0.30 1 calc PR . 2
C12 C 0.800(2) 0.1991(8) 0.8695(8) 0.092 Uiso 0.30 1 d PD . 2
H12A H 0.8144 0.1579 0.8388 0.110 Uiso 0.30 1 calc PR . 2
C14 C 0.7231(7) 0.7500 0.7924(4) 0.023(2) Uiso 0.50 2 d SPD . 1
H14A H 0.7209 0.7500 0.8318 0.028 Uiso 0.50 2 calc SPR . 1
N5 N 0.7248(8) 0.8319(7) 0.7603(4) 0.066(3) Uiso 0.50 1 d PD . 1
H5B H 0.7257 0.8940 0.7716 0.080 Uiso 0.50 1 calc PR . 1
C15 C 0.7251(12) 0.7985(7) 0.7055(5) 0.082 Uiso 0.50 1 d PD . 1
H15A H 0.7252 0.8397 0.6734 0.098 Uiso 0.50 1 calc PR . 1
C16 C 0.7381(7) 0.7500 0.6944(4) 0.019 Uiso 0.50 2 d SPD . 2
H16A H 0.7514 0.7500 0.6559 0.023 Uiso 0.50 2 calc SPR . 2
N6 N 0.7276(11) 0.8322(8) 0.7251(5) 0.094(4) Uiso 0.50 1 d PD . 2
H6B H 0.7307 0.8939 0.7133 0.113 Uiso 0.50 1 calc PR . 2
C17 C 0.7110(13) 0.8025(7) 0.7782(6) 0.092 Uiso 0.50 1 d PD . 2
H17A H 0.7013 0.8445 0.8093 0.110 Uiso 0.50 1 calc PR . 2
N1 N 0.9538(4) 0.8290(5) 0.4730(3) 0.091(2) Uani 1 1 d . . .
H1A H 0.9495 0.8915 0.4834 0.110 Uiso 1 1 calc R . .
N2 N 0.0319(6) 0.1725(8) 0.2908(4) 0.133(3) Uani 1 1 d . . .
H2D H 0.0385 0.1107 0.2797 0.159 Uiso 1 1 calc R . .
O1W O 0.5676(3) 0.1294(3) 0.34483(17) 0.0617(11) Uani 1 1 d . . .
O2W O 0.4125(4) 0.2500 0.4297(3) 0.089(2) Uani 1 2 d S . .
O3W O 0.4207(3) 0.0144(4) 0.3223(2) 0.0869(15) Uani 1 1 d . . .
O4W O 0.1194(5) 0.0172(6) 0.6954(5) 0.163(3) Uani 1 1 d . . .
H1 H 0.691(4) 0.2500 0.591(2) 0.022(15) Uiso 1 2 d S . .


_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 O1 1.699(3) . ?
Mo1 O2 1.704(3) . ?
Mo1 O4 1.900(3) . ?
Mo1 O5 1.9306(18) . ?
Mo1 O3 2.264(3) . ?
Mo1 O6 2.338(2) . ?
Mo2 O7 1.694(3) . ?
Mo2 O8 1.710(3) . ?
Mo2 O10 1.9025(14) . ?
Mo2 O11 1.911(3) . ?
Mo2 O12 2.317(3) . ?
Mo2 O9 2.345(3) . ?
Mo2 Na1 3.638(3) . ?
Mo3 O13 1.701(3) . ?
Mo3 O15 1.709(3) . ?
Mo3 O4 1.895(3) . ?
Mo3 O11 1.927(3) . ?
Mo3 O14 2.286(3) . ?
Mo3 O12 2.333(3) . ?
P1 O6 1.517(4) . ?
P1 O12 1.523(3) . ?
P1 O12 1.523(3) 7_565 ?
P1 H1 1.34(6) . ?
Na1 O2W 2.379(7) . ?
Na1 O1W 2.402(5) . ?
Na1 O1W 2.402(5) 7_565 ?
Na1 O9 2.524(4) 7_565 ?
Na1 O9 2.524(4) . ?
Na1 O10 2.600(5) . ?
Na1 Mo2 3.638(3) 7_565 ?
O3 C1 1.257(4) . ?
O5 Mo1 1.9306(18) 7_565 ?
O6 Mo1 2.338(2) 7_565 ?
O9 C3 1.259(5) . ?
O10 Mo2 1.9025(14) 7_565 ?
O14 C3 1.260(5) . ?
C1 O3 1.257(4) 7_565 ?
C1 C2 1.498(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.508(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C5 1.271(15) 7_575 ?
C5 N1 1.296(9) . ?
C5 H5A 0.9300 . ?
C6 N1 1.316(9) 7_575 ?
C6 N1 1.316(9) . ?
C6 H6A 0.9300 . ?
C7 N2 1.320(10) . ?
C7 C7 1.334(15) 7_565 ?
C7 H7A 0.9300 . ?
C8 N2 1.275(11) 7_565 ?
C8 N2 1.275(11) . ?
C8 H8A 0.9300 . ?
C9 N3 1.333(6) 7_565 ?
C9 N3 1.333(6) . ?
C9 H9A 0.9300 . ?
N3 C10 1.327(8) . ?
N3 H3A 0.8600 . ?
C10 C10 1.319(16) 7_565 ?
C10 H10A 0.9300 . ?
C11 N4 1.298(9) . ?
C11 N4 1.298(9) 7_565 ?
C11 H11A 0.9300 . ?
N4 C12 1.384(10) . ?
N4 H4D 0.8600 . ?
C12 C12 1.34(2) 7_565 ?
C12 H12A 0.9300 . ?
C14 N5 1.316(8) 7_575 ?
C14 N5 1.316(8) . ?
C14 H14A 0.9300 . ?
N5 C15 1.365(9) . ?
N5 H5B 0.8600 . ?
C15 C15 1.278(18) 7_575 ?
C15 H15A 0.9300 . ?
C16 N6 1.311(9) . ?
C16 N6 1.311(9) 7_575 ?
C16 H16A 0.9300 . ?
N6 C17 1.333(10) . ?
N6 H6B 0.8600 . ?
C17 C17 1.382(19) 7_575 ?
C17 H17A 0.9300 . ?
N1 H1A 0.8600 . ?
N2 H2D 0.8600 . ?

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
O1 Mo1 O2 103.72(17) . . ?
O1 Mo1 O4 102.07(14) . . ?
O2 Mo1 O4 97.97(14) . . ?
O1 Mo1 O5 99.07(14) . . ?
O2 Mo1 O5 99.08(16) . . ?
O4 Mo1 O5 148.74(13) . . ?
O1 Mo1 O3 88.37(15) . . ?
O2 Mo1 O3 167.81(14) . . ?
O4 Mo1 O3 77.63(12) . . ?
O5 Mo1 O3 80.25(14) . . ?
O1 Mo1 O6 165.83(14) . . ?
O2 Mo1 O6 89.00(15) . . ?
O4 Mo1 O6 81.97(11) . . ?
O5 Mo1 O6 72.35(11) . . ?
O3 Mo1 O6 79.17(12) . . ?
O7 Mo2 O8 104.18(17) . . ?
O7 Mo2 O10 98.73(17) . . ?
O8 Mo2 O10 99.24(16) . . ?
O7 Mo2 O11 100.31(15) . . ?
O8 Mo2 O11 98.51(14) . . ?
O10 Mo2 O11 149.83(15) . . ?
O7 Mo2 O12 90.22(14) . . ?
O8 Mo2 O12 164.61(14) . . ?
O10 Mo2 O12 83.64(13) . . ?
O11 Mo2 O12 73.14(10) . . ?
O7 Mo2 O9 166.43(14) . . ?
O8 Mo2 O9 89.03(15) . . ?
O10 Mo2 O9 75.68(14) . . ?
O11 Mo2 O9 80.44(12) . . ?
O12 Mo2 O9 76.97(10) . . ?
O7 Mo2 Na1 137.47(12) . . ?
O8 Mo2 Na1 72.50(12) . . ?
O10 Mo2 Na1 43.18(12) . . ?
O11 Mo2 Na1 122.21(11) . . ?
O12 Mo2 Na1 100.62(8) . . ?
O9 Mo2 Na1 43.56(8) . . ?
O13 Mo3 O15 104.08(19) . . ?
O13 Mo3 O4 98.73(14) . . ?
O15 Mo3 O4 100.59(14) . . ?
O13 Mo3 O11 97.64(14) . . ?
O15 Mo3 O11 98.95(15) . . ?
O4 Mo3 O11 150.55(12) . . ?
O13 Mo3 O14 168.14(14) . . ?
O15 Mo3 O14 87.78(17) . . ?
O4 Mo3 O14 78.97(12) . . ?
O11 Mo3 O14 79.99(12) . . ?
O13 Mo3 O12 91.19(13) . . ?
O15 Mo3 O12 163.53(16) . . ?
O4 Mo3 O12 82.83(10) . . ?
O11 Mo3 O12 72.49(10) . . ?
O14 Mo3 O12 77.00(11) . . ?
O6 P1 O12 111.38(13) . . ?
O6 P1 O12 111.38(13) . 7_565 ?
O12 P1 O12 111.5(2) . 7_565 ?
O6 P1 H1 102(3) . . ?
O12 P1 H1 109.9(12) . . ?
O12 P1 H1 109.9(12) 7_565 . ?
O2W Na1 O1W 92.27(18) . . ?
O2W Na1 O1W 92.27(18) . 7_565 ?
O1W Na1 O1W 82.7(2) . 7_565 ?
O2W Na1 O9 107.76(17) . 7_565 ?
O1W Na1 O9 159.12(19) . 7_565 ?
O1W Na1 O9 90.46(12) 7_565 7_565 ?
O2W Na1 O9 107.76(17) . . ?
O1W Na1 O9 90.46(12) . . ?
O1W Na1 O9 159.12(19) 7_565 . ?
O9 Na1 O9 89.00(16) 7_565 . ?
O2W Na1 O10 163.7(2) . . ?
O1W Na1 O10 99.93(15) . . ?
O1W Na1 O10 99.93(15) 7_565 . ?
O9 Na1 O10 61.72(10) 7_565 . ?
O9 Na1 O10 61.72(10) . . ?
O2W Na1 Mo2 145.80(10) . 7_565 ?
O1W Na1 Mo2 119.33(15) . 7_565 ?
O1W Na1 Mo2 80.12(11) 7_565 7_565 ?
O9 Na1 Mo2 39.82(8) 7_565 7_565 ?
O9 Na1 Mo2 86.19(10) . 7_565 ?
O10 Na1 Mo2 30.04(3) . 7_565 ?
O2W Na1 Mo2 145.80(10) . . ?
O1W Na1 Mo2 80.12(11) . . ?
O1W Na1 Mo2 119.33(15) 7_565 . ?
O9 Na1 Mo2 86.19(10) 7_565 . ?
O9 Na1 Mo2 39.82(8) . . ?
O10 Na1 Mo2 30.04(3) . . ?
Mo2 Na1 Mo2 60.06(5) 7_565 . ?
C1 O3 Mo1 132.2(3) . . ?
Mo3 O4 Mo1 143.88(16) . . ?
Mo1 O5 Mo1 122.37(19) . 7_565 ?
P1 O6 Mo1 130.67(10) . 7_565 ?
P1 O6 Mo1 130.67(10) . . ?
Mo1 O6 Mo1 92.68(13) 7_565 . ?
C3 O9 Mo2 129.9(3) . . ?
C3 O9 Na1 131.5(3) . . ?
Mo2 O9 Na1 96.62(13) . . ?
Mo2 O10 Mo2 146.3(2) . 7_565 ?
Mo2 O10 Na1 106.78(12) . . ?
Mo2 O10 Na1 106.78(12) 7_565 . ?
Mo2 O11 Mo3 121.96(14) . . ?
P1 O12 Mo2 131.34(15) . . ?
P1 O12 Mo3 129.15(15) . . ?
Mo2 O12 Mo3 92.41(9) . . ?
C3 O14 Mo3 133.3(3) . . ?
O3 C1 O3 125.0(6) . 7_565 ?
O3 C1 C2 117.5(3) . . ?
O3 C1 C2 117.5(3) 7_565 . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O9 C3 O14 124.8(4) . . ?
O9 C3 C4 118.5(4) . . ?
O14 C3 C4 116.6(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C5 N1 108.2(4) 7_575 . ?
C5 C5 H5A 125.9 7_575 . ?
N1 C5 H5A 125.9 . . ?
N1 C6 N1 104.4(10) 7_575 . ?
N1 C6 H6A 127.8 7_575 . ?
N1 C6 H6A 127.8 . . ?
N2 C7 C7 105.5(6) . 7_565 ?
N2 C7 H7A 127.3 . . ?
C7 C7 H7A 127.3 7_565 . ?
N2 C8 N2 106.1(10) 7_565 . ?
N2 C8 H8A 126.9 7_565 . ?
N2 C8 H8A 126.9 . . ?
N3 C9 N3 107.8(8) 7_565 . ?
N3 C9 H9A 126.1 7_565 . ?
N3 C9 H9A 126.1 . . ?
C10 N3 C9 107.7(7) . . ?
C10 N3 H3A 126.1 . . ?
C9 N3 H3A 126.1 . . ?
C10 C10 N3 108.3(5) 7_565 . ?
C10 C10 H10A 125.8 7_565 . ?
N3 C10 H10A 125.8 . . ?
N4 C11 N4 118.5(14) . 7_565 ?
N4 C11 H11A 120.8 . . ?
N4 C11 H11A 120.8 7_565 . ?
C11 N4 C12 100.9(11) . . ?
C11 N4 H4D 129.6 . . ?
C12 N4 H4D 129.6 . . ?
C12 C12 N4 108.8(6) 7_565 . ?
C12 C12 H12A 125.6 7_565 . ?
N4 C12 H12A 125.6 . . ?
N5 C14 N5 109.8(11) 7_575 . ?
N5 C14 H14A 125.1 7_575 . ?
N5 C14 H14A 125.1 . . ?
C14 N5 C15 106.3(9) . . ?
C14 N5 H5B 126.8 . . ?
C15 N5 H5B 126.8 . . ?
C15 C15 N5 108.7(5) 7_575 . ?
C15 C15 H15A 125.6 7_575 . ?
N5 C15 H15A 125.6 . . ?
N6 C16 N6 111.1(13) . 7_575 ?
N6 C16 H16A 124.5 . . ?
N6 C16 H16A 124.5 7_575 . ?
C16 N6 C17 107.4(10) . . ?
C16 N6 H6B 126.3 . . ?
C17 N6 H6B 126.3 . . ?
N6 C17 C17 107.0(6) . 7_575 ?
N6 C17 H17A 126.5 . . ?
C17 C17 H17A 126.5 7_575 . ?
C5 N1 C6 109.5(7) . . ?
C5 N1 H1A 125.2 . . ?
C6 N1 H1A 125.2 . . ?
C8 N2 C7 111.4(9) . . ?
C8 N2 H2D 124.3 . . ?
C7 N2 H2D 124.3 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.107
_database_code_depnum_ccdc_archive 'CCDC 951524'
#######################################################################
#
#                 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_njy1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H51 Mo6 N6 O36 P'
_chemical_formula_weight         1570.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   24.950(8)
_cell_length_b                   21.344(7)
_cell_length_c                   21.084(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.510(6)
_cell_angle_gamma                90.00
_cell_volume                     9673(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    363
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      15.45

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6272
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_T_max  0.8139
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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            24466
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8540
_reflns_number_gt                6196
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
 Refinement of 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.
;

_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)+(0.0531P)²+7.0415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8540
_refine_ls_number_parameters     641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.83068(3) 0.53628(3) 0.68089(3) 0.02054(15) Uani 1 1 d . . .
Mo2 Mo 0.91080(3) 0.66301(3) 0.77822(3) 0.01953(15) Uani 1 1 d . . .
Mo3 Mo 0.82998(3) 0.78907(3) 0.80928(3) 0.02039(15) Uani 1 1 d . . .
Mo4 Mo 0.67383(3) 0.79442(3) 0.71059(3) 0.02229(16) Uani 1 1 d . . .
Mo5 Mo 0.58781(3) 0.66529(3) 0.58742(3) 0.02013(15) Uani 1 1 d . . .
Mo6 Mo 0.66544(3) 0.53456(3) 0.58884(3) 0.01991(15) Uani 1 1 d . . .
P1 P 0.74965(8) 0.65399(8) 0.71247(9) 0.0173(4) Uani 1 1 d . . .
O1 O 0.8103(2) 0.5628(2) 0.5950(2) 0.0338(12) Uani 1 1 d . . .
O2 O 0.9082(2) 0.5839(2) 0.7355(2) 0.0246(11) Uani 1 1 d . . .
O3 O 0.80801(19) 0.6303(2) 0.7141(2) 0.0232(10) Uani 1 1 d . . .
O4 O 0.8605(2) 0.4639(2) 0.6834(3) 0.0353(13) Uani 1 1 d . . .
O5 O 0.74969(19) 0.5169(2) 0.6639(2) 0.0197(10) Uani 1 1 d . . .
O6 O 0.8557(2) 0.5169(2) 0.8006(2) 0.0287(11) Uani 1 1 d . . .
O7 O 0.9127(2) 0.6000(2) 0.8642(2) 0.0272(11) Uani 1 1 d . . .
O8 O 0.8930(2) 0.7123(2) 0.7053(2) 0.0250(11) Uani 1 1 d . . .
O9 O 0.9886(2) 0.6734(2) 0.8337(2) 0.0287(11) Uani 1 1 d . . .
O10 O 0.8787(2) 0.7153(2) 0.8261(2) 0.0208(10) Uani 1 1 d . . .
O11 O 0.7514(2) 0.8312(2) 0.7802(2) 0.0254(11) Uani 1 1 d . . .
O12 O 0.8392(2) 0.8216(2) 0.7414(2) 0.0304(12) Uani 1 1 d . . .
O13 O 0.8786(2) 0.8310(2) 0.8861(2) 0.0325(12) Uani 1 1 d . . .
O14 O 0.75182(19) 0.7251(2) 0.7221(2) 0.0202(10) Uani 1 1 d . . .
O15 O 0.7984(2) 0.7346(2) 0.8755(2) 0.0274(11) Uani 1 1 d . . .
O16 O 0.6942(2) 0.7415(2) 0.8102(2) 0.0297(12) Uani 1 1 d . . .
O17 O 0.6230(2) 0.8430(2) 0.7178(3) 0.0369(13) Uani 1 1 d . . .
O18 O 0.6728(2) 0.8216(2) 0.6325(2) 0.0312(12) Uani 1 1 d . . .
O19 O 0.6219(2) 0.7230(2) 0.6668(2) 0.0236(10) Uani 1 1 d . . .
O20 O 0.5980(2) 0.7100(2) 0.5259(3) 0.0322(12) Uani 1 1 d . . .
O21 O 0.5099(2) 0.6728(2) 0.5552(3) 0.0323(12) Uani 1 1 d . . .
O22 O 0.5955(2) 0.6078(2) 0.6823(2) 0.0287(11) Uani 1 1 d . . .
O23 O 0.6527(2) 0.5252(2) 0.6883(2) 0.0237(11) Uani 1 1 d . . .
O24 O 0.58942(19) 0.5831(2) 0.5533(2) 0.0233(10) Uani 1 1 d . . .
O25 O 0.6808(2) 0.5546(2) 0.5215(2) 0.0300(12) Uani 1 1 d . . .
O26 O 0.6919(2) 0.6337(2) 0.6418(2) 0.0211(10) Uani 1 1 d . . .
O27 O 0.6341(2) 0.4616(2) 0.5633(3) 0.0324(12) Uani 1 1 d . . .
N1 N 0.9271(3) 0.3523(3) 1.0045(3) 0.0305(15) Uani 1 1 d . . .
H1B H 0.9366 0.3335 1.0450 0.037 Uiso 1 1 calc R . .
H1C H 0.9184 0.3308 0.9659 0.037 Uiso 1 1 calc R . .
N2 N 0.6236(3) 0.6581(3) 0.9797(3) 0.0416(17) Uani 1 1 d . . .
H2B H 0.6202 0.6376 1.0127 0.050 Uiso 1 1 calc R . .
H2C H 0.5922 0.6785 0.9462 0.050 Uiso 1 1 calc R . .
N3 N 0.5442(3) 0.5650(3) 0.8827(3) 0.0393(17) Uani 1 1 d . . .
H3A H 0.5355 0.5467 0.9127 0.047 Uiso 1 1 calc R . .
H3B H 0.5392 0.6049 0.8761 0.047 Uiso 1 1 calc R . .
N4 N 0.9984(3) 0.1641(3) 0.1265(3) 0.0420(17) Uani 1 1 d . . .
N5 N 0.3132(3) 0.3225(3) 0.5131(4) 0.0419(18) Uani 1 1 d . . .
N6 N 0.2479(3) 0.4452(4) 0.5680(4) 0.063(2) Uani 1 1 d . . .
C1 C 0.9086(3) 0.5136(3) 0.9312(4) 0.0235(15) Uani 1 1 d . . .
C2 C 0.9094(3) 0.4489(3) 0.9344(4) 0.0251(16) Uani 1 1 d . . .
H2A H 0.8993 0.4250 0.8928 0.030 Uiso 1 1 calc R . .
C3 C 0.9257(3) 0.4201(3) 1.0012(4) 0.0245(16) Uani 1 1 d . . .
C4 C 0.9397(4) 0.4544(4) 1.0633(4) 0.0335(19) Uani 1 1 d . . .
H4B H 0.9495 0.4346 1.1072 0.040 Uiso 1 1 calc R . .
C5 C 0.9388(4) 0.5188(4) 1.0585(4) 0.040(2) Uani 1 1 d . . .
H5A H 0.9482 0.5424 1.0999 0.048 Uiso 1 1 calc R . .
C6 C 0.9246(4) 0.5490(4) 0.9943(4) 0.0361(19) Uani 1 1 d . . .
H6A H 0.9254 0.5925 0.9928 0.043 Uiso 1 1 calc R . .
C7 C 0.8910(3) 0.5460(3) 0.8598(4) 0.0232(16) Uani 1 1 d . . .
C8 C 0.7401(3) 0.6897(3) 0.9236(4) 0.0266(16) Uani 1 1 d . . .
C9 C 0.6860(3) 0.6903(4) 0.9256(4) 0.0316(18) Uani 1 1 d . . .
H9B H 0.6515 0.7122 0.8900 0.038 Uiso 1 1 calc R . .
C10 C 0.6827(4) 0.6582(4) 0.9807(4) 0.0337(18) Uani 1 1 d . . .
C11 C 0.7322(4) 0.6261(4) 1.0335(5) 0.054(3) Uani 1 1 d . . .
H11A H 0.7299 0.6056 1.0710 0.064 Uiso 1 1 calc R . .
C12 C 0.7864(4) 0.6245(5) 1.0304(5) 0.076(4) Uani 1 1 d . . .
H12B H 0.8204 0.6017 1.0654 0.091 Uiso 1 1 calc R . .
C13 C 0.7905(4) 0.6558(4) 0.9768(5) 0.054(3) Uani 1 1 d . . .
H13B H 0.8272 0.6545 0.9757 0.065 Uiso 1 1 calc R . .
C14 C 0.7451(3) 0.7256(3) 0.8660(4) 0.0255(16) Uani 1 1 d . . .
C15 C 0.6040(3) 0.5235(3) 0.7590(4) 0.0235(16) Uani 1 1 d . . .
C16 C 0.5822(3) 0.5587(4) 0.7966(4) 0.0269(16) Uani 1 1 d . . .
H16A H 0.5779 0.6019 0.7898 0.032 Uiso 1 1 calc R . .
C17 C 0.5668(3) 0.5298(3) 0.8445(4) 0.0264(16) Uani 1 1 d . . .
C18 C 0.5749(3) 0.4656(4) 0.8553(4) 0.0340(19) Uani 1 1 d . . .
H18B H 0.5660 0.4461 0.8883 0.041 Uiso 1 1 calc R . .
C19 C 0.5961(3) 0.4306(4) 0.8177(4) 0.0356(18) Uani 1 1 d . . .
H19A H 0.6011 0.3875 0.8253 0.043 Uiso 1 1 calc R . .
C20 C 0.6101(3) 0.4590(3) 0.7684(4) 0.0305(17) Uani 1 1 d . . .
H20B H 0.6233 0.4351 0.7420 0.037 Uiso 1 1 calc R . .
C21 C 0.6184(3) 0.5541(3) 0.7060(4) 0.0200(15) Uani 1 1 d . . .
O1W O 0.4801(3) 0.5485(3) 0.4261(3) 0.0581(18) Uani 1 1 d . . .
O2W O 0.5351(2) 0.2104(2) 0.5230(3) 0.0368(13) Uani 1 1 d . . .
O3W O 0.2535(3) 0.0515(3) 0.2916(3) 0.0526(16) Uani 1 1 d . . .
O4W O 0.1523(3) 0.3240(3) 0.4398(3) 0.0458(15) Uani 1 1 d . . .
O5W O 0.0000 0.5032(4) 0.2500 0.054(2) Uani 1 2 d S . .
O6W O 0.5575(4) 0.2168(4) 0.4047(4) 0.085(2) Uani 1 1 d . . .
O7W O 0.4352(6) 0.1411(5) 0.1991(6) 0.159(5) Uani 1 1 d . . .
O8W O 0.7627(3) 0.7725(3) 0.5935(3) 0.071(2) Uani 1 1 d . . .
O9W O 0.4827(11) 0.2940(10) 0.2975(13) 0.074(6) Uani 0.50 1 d P . .
O10W O 0.0000 0.2110(4) 0.2500 0.067(3) Uani 1 2 d S . .
O11W O 0.4599(10) 0.2664(10) 0.2777(13) 0.063(5) Uani 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 O4 1.703(5) . ?
Mo1 O1 1.709(4) . ?
Mo1 O5 1.910(4) . ?
Mo1 O2 1.959(4) . ?
Mo1 O3 2.290(4) . ?
Mo1 O6 2.309(4) . ?
Mo2 O9 1.697(5) . ?
Mo2 O8 1.724(4) . ?
Mo2 O2 1.899(5) . ?
Mo2 O10 1.930(4) . ?
Mo2 O7 2.238(4) . ?
Mo2 O3 2.318(4) . ?
Mo3 O13 1.703(5) . ?
Mo3 O12 1.707(4) . ?
Mo3 O10 1.910(4) . ?
Mo3 O11 1.951(4) . ?
Mo3 O15 2.245(4) . ?
Mo3 O14 2.325(4) . ?
Mo4 O17 1.703(5) . ?
Mo4 O18 1.733(4) . ?
Mo4 O11 1.906(5) . ?
Mo4 O19 1.907(5) . ?
Mo4 O16 2.205(5) . ?
Mo4 O14 2.357(4) . ?
Mo5 O21 1.710(5) . ?
Mo5 O20 1.729(4) . ?
Mo5 O19 1.896(4) . ?
Mo5 O24 1.905(4) . ?
Mo5 O22 2.270(4) . ?
Mo5 O26 2.343(4) . ?
Mo6 O27 1.702(5) . ?
Mo6 O25 1.703(4) . ?
Mo6 O5 1.921(4) . ?
Mo6 O24 1.946(4) . ?
Mo6 O23 2.284(4) . ?
Mo6 O26 2.327(4) . ?
P1 O26 1.518(4) . ?
P1 O3 1.525(4) . ?
P1 O14 1.529(5) . ?
O6 C7 1.266(8) . ?
O7 C7 1.256(8) . ?
O15 C14 1.254(8) . ?
O16 C14 1.264(8) . ?
O22 C21 1.266(7) . ?
O23 C21 1.255(7) . ?
N1 C3 1.449(8) . ?
N1 H1B 0.8600 . ?
N1 H1C 0.8600 . ?
N2 C10 1.465(9) . ?
N2 H2B 0.8600 . ?
N2 H2C 0.8600 . ?
N3 C17 1.412(9) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
C1 C2 1.384(9) . ?
C1 C6 1.402(9) . ?
C1 C7 1.504(9) . ?
C2 C3 1.396(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.381(9) . ?
C4 C5 1.377(10) . ?
C4 H4B 0.9300 . ?
C5 C6 1.372(10) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C8 C9 1.371(10) . ?
C8 C13 1.388(10) . ?
C8 C14 1.495(9) . ?
C9 C10 1.386(9) . ?
C9 H9B 0.9300 . ?
C10 C11 1.356(11) . ?
C11 C12 1.386(11) . ?
C11 H11A 0.9300 . ?
C12 C13 1.362(11) . ?
C12 H12B 0.9300 . ?
C13 H13B 0.9300 . ?
C15 C20 1.387(9) . ?
C15 C16 1.387(9) . ?
C15 C21 1.488(9) . ?
C16 C17 1.394(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.387(10) . ?
C18 C19 1.375(10) . ?
C18 H18B 0.9300 . ?
C19 C20 1.394(9) . ?
C19 H19A 0.9300 . ?
C20 H20B 0.9300 . ?
O9W O11W 0.78(2) . ?

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
O4 Mo1 O1 103.0(2) . . ?
O4 Mo1 O5 102.3(2) . . ?
O1 Mo1 O5 98.9(2) . . ?
O4 Mo1 O2 99.6(2) . . ?
O1 Mo1 O2 97.2(2) . . ?
O5 Mo1 O2 148.97(18) . . ?
O4 Mo1 O3 163.2(2) . . ?
O1 Mo1 O3 92.7(2) . . ?
O5 Mo1 O3 81.06(17) . . ?
O2 Mo1 O3 71.86(17) . . ?
O4 Mo1 O6 86.1(2) . . ?
O1 Mo1 O6 170.8(2) . . ?
O5 Mo1 O6 80.73(17) . . ?
O2 Mo1 O6 79.15(17) . . ?
O3 Mo1 O6 78.14(16) . . ?
O9 Mo2 O8 102.8(2) . . ?
O9 Mo2 O2 101.2(2) . . ?
O8 Mo2 O2 100.9(2) . . ?
O9 Mo2 O10 101.4(2) . . ?
O8 Mo2 O10 97.3(2) . . ?
O2 Mo2 O10 146.94(18) . . ?
O9 Mo2 O7 88.5(2) . . ?
O8 Mo2 O7 168.1(2) . . ?
O2 Mo2 O7 80.27(18) . . ?
O10 Mo2 O7 76.56(17) . . ?
O9 Mo2 O3 168.9(2) . . ?
O8 Mo2 O3 87.49(19) . . ?
O2 Mo2 O3 72.20(17) . . ?
O10 Mo2 O3 81.28(17) . . ?
O7 Mo2 O3 81.57(16) . . ?
O13 Mo3 O12 104.4(2) . . ?
O13 Mo3 O10 100.3(2) . . ?
O12 Mo3 O10 98.5(2) . . ?
O13 Mo3 O11 99.9(2) . . ?
O12 Mo3 O11 95.2(2) . . ?
O10 Mo3 O11 151.84(19) . . ?
O13 Mo3 O15 89.2(2) . . ?
O12 Mo3 O15 166.1(2) . . ?
O10 Mo3 O15 81.28(18) . . ?
O11 Mo3 O15 79.63(18) . . ?
O13 Mo3 O14 165.19(19) . . ?
O12 Mo3 O14 89.56(19) . . ?
O10 Mo3 O14 82.04(17) . . ?
O11 Mo3 O14 73.54(17) . . ?
O15 Mo3 O14 76.61(16) . . ?
O17 Mo4 O18 103.2(2) . . ?
O17 Mo4 O11 101.1(2) . . ?
O18 Mo4 O11 96.5(2) . . ?
O17 Mo4 O19 100.1(2) . . ?
O18 Mo4 O19 97.4(2) . . ?
O11 Mo4 O19 151.21(19) . . ?
O17 Mo4 O16 92.8(2) . . ?
O18 Mo4 O16 164.0(2) . . ?
O11 Mo4 O16 79.88(19) . . ?
O19 Mo4 O16 79.84(18) . . ?
O17 Mo4 O14 170.4(2) . . ?
O18 Mo4 O14 85.54(19) . . ?
O11 Mo4 O14 73.54(17) . . ?
O19 Mo4 O14 82.54(17) . . ?
O16 Mo4 O14 78.51(16) . . ?
O21 Mo5 O20 102.7(2) . . ?
O21 Mo5 O19 101.6(2) . . ?
O20 Mo5 O19 97.6(2) . . ?
O21 Mo5 O24 100.0(2) . . ?
O20 Mo5 O24 100.7(2) . . ?
O19 Mo5 O24 147.74(19) . . ?
O21 Mo5 O22 88.4(2) . . ?
O20 Mo5 O22 168.5(2) . . ?
O19 Mo5 O22 76.95(18) . . ?
O24 Mo5 O22 80.01(18) . . ?
O21 Mo5 O26 167.2(2) . . ?
O20 Mo5 O26 88.7(2) . . ?
O19 Mo5 O26 82.27(17) . . ?
O24 Mo5 O26 71.89(16) . . ?
O22 Mo5 O26 80.60(15) . . ?
O27 Mo6 O25 103.2(2) . . ?
O27 Mo6 O5 102.5(2) . . ?
O25 Mo6 O5 96.9(2) . . ?
O27 Mo6 O24 99.4(2) . . ?
O25 Mo6 O24 97.7(2) . . ?
O5 Mo6 O24 150.06(18) . . ?
O27 Mo6 O23 87.4(2) . . ?
O25 Mo6 O23 169.4(2) . . ?
O5 Mo6 O23 80.22(17) . . ?
O24 Mo6 O23 80.63(17) . . ?
O27 Mo6 O26 163.09(19) . . ?
O25 Mo6 O26 92.4(2) . . ?
O5 Mo6 O26 81.81(16) . . ?
O24 Mo6 O26 71.61(17) . . ?
O23 Mo6 O26 77.12(15) . . ?
O26 P1 O3 110.3(2) . . ?
O26 P1 O14 111.4(2) . . ?
O3 P1 O14 110.9(3) . . ?
Mo2 O2 Mo1 121.8(2) . . ?
P1 O3 Mo1 131.7(3) . . ?
P1 O3 Mo2 132.4(3) . . ?
Mo1 O3 Mo2 94.02(16) . . ?
Mo1 O5 Mo6 136.3(2) . . ?
C7 O6 Mo1 131.0(4) . . ?
C7 O7 Mo2 131.3(4) . . ?
Mo3 O10 Mo2 140.7(2) . . ?
Mo4 O11 Mo3 121.1(2) . . ?
P1 O14 Mo3 130.3(2) . . ?
P1 O14 Mo4 129.7(2) . . ?
Mo3 O14 Mo4 91.74(15) . . ?
C14 O15 Mo3 131.2(4) . . ?
C14 O16 Mo4 131.4(4) . . ?
Mo5 O19 Mo4 146.8(2) . . ?
C21 O22 Mo5 131.1(4) . . ?
C21 O23 Mo6 131.6(4) . . ?
Mo5 O24 Mo6 123.2(2) . . ?
P1 O26 Mo6 128.8(2) . . ?
P1 O26 Mo5 131.5(2) . . ?
Mo6 O26 Mo5 93.02(15) . . ?
C3 N1 H1B 120.0 . . ?
C3 N1 H1C 120.0 . . ?
H1B N1 H1C 120.0 . . ?
C10 N2 H2B 120.0 . . ?
C10 N2 H2C 120.0 . . ?
H2B N2 H2C 120.0 . . ?
C17 N3 H3A 120.0 . . ?
C17 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C2 C1 C6 120.1(6) . . ?
C2 C1 C7 119.8(6) . . ?
C6 C1 C7 120.1(6) . . ?
C1 C2 C3 118.6(6) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 121.8(7) . . ?
C4 C3 N1 119.8(6) . . ?
C2 C3 N1 118.4(6) . . ?
C5 C4 C3 118.2(6) . . ?
C5 C4 H4B 120.9 . . ?
C3 C4 H4B 120.9 . . ?
C6 C5 C4 121.9(7) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C1 119.3(7) . . ?
C5 C6 H6A 120.3 . . ?
C1 C6 H6A 120.3 . . ?
O7 C7 O6 125.5(6) . . ?
O7 C7 C1 116.8(6) . . ?
O6 C7 C1 117.6(6) . . ?
C9 C8 C13 118.9(6) . . ?
C9 C8 C14 120.6(7) . . ?
C13 C8 C14 120.5(7) . . ?
C8 C9 C10 119.8(7) . . ?
C8 C9 H9B 120.1 . . ?
C10 C9 H9B 120.1 . . ?
C11 C10 C9 121.4(7) . . ?
C11 C10 N2 120.1(7) . . ?
C9 C10 N2 118.4(7) . . ?
C10 C11 C12 118.5(7) . . ?
C10 C11 H11A 120.7 . . ?
C12 C11 H11A 120.7 . . ?
C13 C12 C11 120.8(8) . . ?
C13 C12 H12B 119.6 . . ?
C11 C12 H12B 119.6 . . ?
C12 C13 C8 120.5(8) . . ?
C12 C13 H13B 119.8 . . ?
C8 C13 H13B 119.8 . . ?
O15 C14 O16 126.1(6) . . ?
O15 C14 C8 118.0(6) . . ?
O16 C14 C8 115.8(6) . . ?
C20 C15 C16 120.2(6) . . ?
C20 C15 C21 119.4(6) . . ?
C16 C15 C21 120.4(6) . . ?
C15 C16 C17 120.4(7) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C18 C17 C16 119.0(6) . . ?
C18 C17 N3 120.0(6) . . ?
C16 C17 N3 121.0(7) . . ?
C19 C18 C17 120.7(7) . . ?
C19 C18 H18B 119.7 . . ?
C17 C18 H18B 119.7 . . ?
C18 C19 C20 120.5(7) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C15 C20 C19 119.2(7) . . ?
C15 C20 H20B 120.4 . . ?
C19 C20 H20B 120.4 . . ?
O23 C21 O22 124.5(6) . . ?
O23 C21 C15 118.0(6) . . ?
O22 C21 C15 117.5(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.162
_database_code_depnum_ccdc_archive 'CCDC 951525'
#######################################################################
#
#                 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_njy1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H49 Mo6 N5 O38 P'
_chemical_formula_weight         1586.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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

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

_cell_length_a                   12.375(2)
_cell_length_b                   12.611(3)
_cell_length_c                   18.842(4)
_cell_angle_alpha                79.892(4)
_cell_angle_beta                 89.735(4)
_cell_angle_gamma                70.484(3)
_cell_volume                     2723.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3266
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.47

_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1556
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6051
_exptl_absorpt_correction_T_max  0.7676
_exptl_absorpt_process_details   SADABS

_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            13787
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9474
_reflns_number_gt                7607
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
 Refinement of 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.
;

_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)+(0.1250P)²+0.7833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9474
_refine_ls_number_parameters     712
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1794
_refine_ls_wR_factor_gt          0.1708
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_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 0.66049(5) 0.35798(5) 0.35737(3) 0.03430(18) Uani 1 1 d . . .
Mo2 Mo 0.42501(5) 0.62835(5) 0.30458(3) 0.03260(18) Uani 1 1 d . . .
Mo3 Mo 0.42416(5) 0.80150(5) 0.14522(3) 0.03278(18) Uani 1 1 d . . .
Mo4 Mo 0.63455(5) 0.69355(5) 0.01930(3) 0.03262(18) Uani 1 1 d . . .
Mo5 Mo 0.84255(5) 0.43891(5) 0.06335(3) 0.03256(18) Uani 1 1 d . . .
Mo6 Mo 0.86798(5) 0.26841(5) 0.24207(3) 0.03520(18) Uani 1 1 d . . .
P1 P 0.66108(14) 0.54658(14) 0.19766(9) 0.0281(4) Uani 1 1 d . . .
O1 O 0.6690(5) 0.3132(5) 0.4483(3) 0.0500(13) Uani 1 1 d . . .
O2 O 0.5590(4) 0.5121(4) 0.3513(2) 0.0350(11) Uani 1 1 d . . .
O3 O 0.7851(4) 0.4493(4) 0.3731(3) 0.0412(12) Uani 1 1 d . . .
O4 O 0.5664(5) 0.3019(5) 0.3257(3) 0.0464(13) Uani 1 1 d . . .
O5 O 0.6948(4) 0.4236(4) 0.2399(2) 0.0328(10) Uani 1 1 d . . .
O6 O 0.8009(4) 0.2457(4) 0.3353(3) 0.0398(11) Uani 1 1 d . . .
O7 O 0.3458(4) 0.6676(5) 0.3772(3) 0.0458(13) Uani 1 1 d . . .
O8 O 0.5343(4) 0.7317(4) 0.3295(3) 0.0431(12) Uani 1 1 d . . .
O9 O 0.3609(4) 0.5431(4) 0.2724(3) 0.0433(12) Uani 1 1 d . . .
O10 O 0.5341(4) 0.6148(4) 0.2039(2) 0.0331(10) Uani 1 1 d . . .
O11 O 0.3554(4) 0.7686(4) 0.2361(2) 0.0344(10) Uani 1 1 d . . .
O12 O 0.3556(5) 0.9470(5) 0.1242(3) 0.0538(14) Uani 1 1 d . . .
O13 O 0.5428(4) 0.8350(4) 0.2211(3) 0.0417(12) Uani 1 1 d . . .
O14 O 0.3466(4) 0.7491(5) 0.0950(3) 0.0459(13) Uani 1 1 d . . .
O15 O 0.5537(4) 0.7819(4) 0.0896(2) 0.0350(10) Uani 1 1 d . . .
O16 O 0.7731(4) 0.7340(4) 0.0728(3) 0.0408(12) Uani 1 1 d . . .
O17 O 0.6248(5) 0.8018(5) -0.0520(3) 0.0505(14) Uani 1 1 d . . .
O18 O 0.5283(4) 0.6427(5) -0.0017(3) 0.0448(12) Uani 1 1 d . . .
O19 O 0.6890(4) 0.5484(4) 0.1190(2) 0.0332(10) Uani 1 1 d . . .
O20 O 0.7653(4) 0.5749(4) -0.0078(2) 0.0390(11) Uani 1 1 d . . .
O21 O 0.9672(5) 0.3848(5) 0.0239(3) 0.0480(13) Uani 1 1 d . . .
O22 O 0.7615(5) 0.3604(5) 0.0440(3) 0.0484(13) Uani 1 1 d . . .
O23 O 0.9141(4) 0.5633(4) 0.1036(3) 0.0361(11) Uani 1 1 d . . .
O24 O 0.8953(4) 0.3651(4) 0.1619(3) 0.0365(11) Uani 1 1 d . . .
O25 O 1.0025(5) 0.1702(5) 0.2628(3) 0.0587(15) Uani 1 1 d . . .
O26 O 0.9217(4) 0.3888(5) 0.2968(3) 0.0457(13) Uani 1 1 d . . .
O27 O 0.7996(5) 0.1993(4) 0.1980(3) 0.0486(13) Uani 1 1 d . . .
O28 O 0.6258(7) 0.9991(6) 0.2101(3) 0.073(2) Uani 1 1 d . . .
H28A H 0.5936 0.9591 0.1955 0.110 Uiso 1 1 calc R . .
O29 O 0.7920(6) 1.0485(5) 0.4209(3) 0.0679(18) Uani 1 1 d . . .
H29A H 0.7920 1.1063 0.3930 0.102 Uiso 1 1 calc R . .
O30 O 1.1197(5) 0.5715(4) 0.1347(3) 0.0550(15) Uani 1 1 d . . .
H30A H 1.0758 0.5414 0.1215 0.082 Uiso 1 1 calc R . .
O31 O 1.1274(5) 0.8916(5) 0.2280(4) 0.075(2) Uani 1 1 d . . .
H31A H 1.1962 0.8548 0.2304 0.112 Uiso 1 1 calc R . .
O32 O 0.8085(8) 0.5762(8) 0.4611(5) 0.105(3) Uani 1 1 d U . .
H32A H 0.7788 0.5361 0.4443 0.157 Uiso 1 1 calc R . .
O33 O 1.1194(7) 0.7116(7) 0.4364(5) 0.095(3) Uani 1 1 d . . .
H33A H 1.0795 0.7580 0.4596 0.142 Uiso 1 1 calc R . .
C1 C 0.6261(6) 0.8721(6) 0.3224(4) 0.0362(15) Uani 1 1 d . . .
C2 C 0.6543(7) 0.9613(7) 0.2831(4) 0.0424(17) Uani 1 1 d . . .
C3 C 0.7089(7) 1.0218(7) 0.3158(4) 0.0480(19) Uani 1 1 d . . .
H3A H 0.7262 1.0825 0.2886 0.058 Uiso 1 1 calc R . .
C4 C 0.7367(7) 0.9917(7) 0.3877(4) 0.0476(19) Uani 1 1 d . . .
C5 C 0.7105(8) 0.9016(7) 0.4298(5) 0.058(2) Uani 1 1 d . . .
H5A H 0.7304 0.8815 0.4791 0.069 Uiso 1 1 calc R . .
C6 C 0.6551(7) 0.8435(7) 0.3976(5) 0.052(2) Uani 1 1 d . . .
H6A H 0.6362 0.7844 0.4254 0.062 Uiso 1 1 calc R . .
C7 C 0.5648(6) 0.8079(6) 0.2892(4) 0.0369(16) Uani 1 1 d . . .
C8 C 0.9421(6) 0.7279(6) 0.1349(4) 0.0381(16) Uani 1 1 d . . .
C9 C 1.0587(6) 0.6743(6) 0.1497(4) 0.0354(15) Uani 1 1 d . . .
C10 C 1.1222(6) 0.7317(7) 0.1800(4) 0.0458(19) Uani 1 1 d . . .
H10A H 1.2014 0.6976 0.1881 0.055 Uiso 1 1 calc R . .
C11 C 1.0688(7) 0.8365(7) 0.1977(5) 0.052(2) Uani 1 1 d . . .
C12 C 0.9515(7) 0.8889(8) 0.1840(6) 0.072(3) Uani 1 1 d . . .
H12B H 0.9151 0.9603 0.1961 0.086 Uiso 1 1 calc R . .
C13 C 0.8885(7) 0.8359(8) 0.1525(6) 0.066(3) Uani 1 1 d . . .
H13A H 0.8098 0.8721 0.1429 0.079 Uiso 1 1 calc R . .
C14 C 0.8708(6) 0.6720(6) 0.1003(4) 0.0369(16) Uani 1 1 d . . .
C15 C 0.9378(6) 0.5229(6) 0.3670(4) 0.0421(17) Uani 1 1 d . . .
C16 C 0.9008(8) 0.5850(8) 0.4208(6) 0.062(2) Uani 1 1 d U . .
C17 C 0.9605(9) 0.6466(8) 0.4444(6) 0.070(3) Uani 1 1 d . . .
H17B H 0.9347 0.6849 0.4824 0.084 Uiso 1 1 calc R . .
C18 C 1.0560(9) 0.6523(9) 0.4131(6) 0.073(3) Uani 1 1 d . . .
C19 C 1.0973(9) 0.5924(10) 0.3559(6) 0.074(3) Uani 1 1 d . . .
H19A H 1.1647 0.5943 0.3345 0.089 Uiso 1 1 calc R . .
C20 C 1.0348(8) 0.5318(9) 0.3331(5) 0.064(3) Uani 1 1 d . . .
H20A H 1.0581 0.4957 0.2939 0.077 Uiso 1 1 calc R . .
C21 C 0.8775(6) 0.4502(6) 0.3441(4) 0.0366(16) Uani 1 1 d . . .
N1 N 0.3814(8) 0.5132(7) 0.1001(4) 0.069(2) Uani 1 1 d . . .
N2 N 1.1499(8) 0.3076(9) 0.1380(6) 0.096(3) Uani 1 1 d . . .
N3 N 0.6719(10) 0.1687(8) 0.0785(6) 0.098(3) Uani 1 1 d . . .
N4 N 0.6093(11) 0.9916(7) 0.0446(6) 0.110(4) Uani 1 1 d . . .
N5 N 0.5011(10) 0.2922(8) 0.1847(5) 0.107(4) Uani 1 1 d . . .
O1W O 0.6434(12) 0.8667(11) -0.2088(7) 0.071(4) Uani 0.50 1 d P . .
O2W O 1.0158(18) 0.8252(14) 0.5523(9) 0.078(5) Uani 0.50 1 d P . .
O3W O 0.6400(16) 0.1316(15) 0.5596(10) 0.035(4) Uani 0.25 1 d PU . .
O4W O 1.0959(17) -0.0412(10) 0.3792(8) 0.098(6) Uani 0.50 1 d P . .
O5W O 1.1486(14) 0.2247(13) 0.3847(8) 0.089(5) Uani 0.50 1 d P . .
O6W O 0.9038(16) 0.1235(11) 0.0061(8) 0.098(6) Uani 0.50 1 d P . .
O7W O 0.4882(13) 0.1575(17) 0.4335(10) 0.110(6) Uani 0.50 1 d P . .
O8W O 0.5749(19) 0.5568(18) 0.4962(12) 0.050(5) Uani 0.25 1 d PU . .
O9W O 0.3483(19) 1.0677(16) 0.3598(11) 0.050(6) Uani 0.25 1 d P . .
O10W O 0.2784(15) 0.3612(13) 0.2528(9) 0.094(5) Uani 0.50 1 d P . .
O11W O 0.6724(19) 0.654(2) 0.5895(12) 0.051(5) Uani 0.25 1 d P . .
O12W O 1.112(2) 0.0987(19) 0.1160(19) 0.092(10) Uani 0.25 1 d P . .
O13W O 1.019(3) 0.885(4) 0.517(2) 0.093(12) 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 O1 1.698(5) . ?
Mo1 O4 1.709(5) . ?
Mo1 O2 1.913(5) . ?
Mo1 O6 1.937(5) . ?
Mo1 O3 2.259(5) . ?
Mo1 O5 2.313(4) . ?
Mo2 O9 1.719(5) . ?
Mo2 O7 1.726(5) . ?
Mo2 O2 1.900(5) . ?
Mo2 O11 1.931(5) . ?
Mo2 O8 2.268(5) . ?
Mo2 O10 2.322(4) . ?
Mo3 O14 1.704(5) . ?
Mo3 O12 1.718(5) . ?
Mo3 O15 1.882(5) . ?
Mo3 O11 1.950(5) . ?
Mo3 O13 2.241(5) . ?
Mo3 O10 2.362(4) . ?
Mo4 O17 1.711(5) . ?
Mo4 O18 1.719(5) . ?
Mo4 O15 1.938(5) . ?
Mo4 O20 1.939(5) . ?
Mo4 O16 2.235(5) . ?
Mo4 O19 2.306(5) . ?
Mo5 O21 1.692(5) . ?
Mo5 O22 1.707(5) . ?
Mo5 O24 1.933(5) . ?
Mo5 O20 1.939(5) . ?
Mo5 O23 2.275(5) . ?
Mo5 O19 2.314(4) . ?
Mo6 O27 1.708(5) . ?
Mo6 O25 1.708(5) . ?
Mo6 O24 1.873(5) . ?
Mo6 O6 1.957(5) . ?
Mo6 O26 2.246(5) . ?
Mo6 O5 2.366(4) . ?
P1 O19 1.517(5) . ?
P1 O5 1.533(5) . ?
P1 O10 1.534(5) . ?
O3 C21 1.268(8) . ?
O8 C7 1.275(8) . ?
O13 C7 1.275(8) . ?
O16 C14 1.255(8) . ?
O23 C14 1.284(9) . ?
O26 C21 1.283(8) . ?
O28 C2 1.379(9) . ?
O28 H28A 0.8200 . ?
O29 C4 1.364(9) . ?
O29 H29A 0.8200 . ?
O30 C9 1.343(8) . ?
O30 H30A 0.8200 . ?
O31 C11 1.346(9) . ?
O31 H31A 0.8200 . ?
O32 C16 1.393(12) . ?
O32 H32A 0.8200 . ?
O33 C18 1.370(10) . ?
O33 H33A 0.8200 . ?
C1 C2 1.380(10) . ?
C1 C6 1.415(11) . ?
C1 C7 1.489(9) . ?
C2 C3 1.390(10) . ?
C3 C4 1.354(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.397(11) . ?
C5 C6 1.368(11) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C8 C9 1.379(10) . ?
C8 C13 1.400(11) . ?
C8 C14 1.511(9) . ?
C9 C10 1.413(10) . ?
C10 C11 1.365(11) . ?
C10 H10A 0.9300 . ?
C11 C12 1.383(11) . ?
C12 C13 1.379(11) . ?
C12 H12B 0.9300 . ?
C13 H13A 0.9300 . ?
C15 C16 1.372(12) . ?
C15 C20 1.385(11) . ?
C15 C21 1.478(9) . ?
C16 C17 1.363(12) . ?
C17 C18 1.336(14) . ?
C17 H17B 0.9300 . ?
C18 C19 1.420(15) . ?
C19 C20 1.372(12) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
O2W O13W 0.93(4) . ?

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
O1 Mo1 O4 104.3(3) . . ?
O1 Mo1 O2 99.5(2) . . ?
O4 Mo1 O2 98.6(2) . . ?
O1 Mo1 O6 98.4(2) . . ?
O4 Mo1 O6 97.6(2) . . ?
O2 Mo1 O6 152.12(19) . . ?
O1 Mo1 O3 88.5(2) . . ?
O4 Mo1 O3 167.2(2) . . ?
O2 Mo1 O3 78.52(19) . . ?
O6 Mo1 O3 80.7(2) . . ?
O1 Mo1 O5 165.0(2) . . ?
O4 Mo1 O5 89.7(2) . . ?
O2 Mo1 O5 83.52(17) . . ?
O6 Mo1 O5 73.99(18) . . ?
O3 Mo1 O5 77.62(17) . . ?
O9 Mo2 O7 103.2(2) . . ?
O9 Mo2 O2 98.8(2) . . ?
O7 Mo2 O2 101.6(2) . . ?
O9 Mo2 O11 99.2(2) . . ?
O7 Mo2 O11 97.8(2) . . ?
O2 Mo2 O11 149.59(19) . . ?
O9 Mo2 O8 168.5(2) . . ?
O7 Mo2 O8 88.2(2) . . ?
O2 Mo2 O8 78.05(19) . . ?
O11 Mo2 O8 79.45(19) . . ?
O9 Mo2 O10 87.0(2) . . ?
O7 Mo2 O10 167.6(2) . . ?
O2 Mo2 O10 83.26(17) . . ?
O11 Mo2 O10 73.43(17) . . ?
O8 Mo2 O10 81.64(17) . . ?
O14 Mo3 O12 103.4(3) . . ?
O14 Mo3 O15 98.9(2) . . ?
O12 Mo3 O15 101.9(2) . . ?
O14 Mo3 O11 95.9(2) . . ?
O12 Mo3 O11 99.4(2) . . ?
O15 Mo3 O11 150.36(19) . . ?
O14 Mo3 O13 168.9(2) . . ?
O12 Mo3 O13 87.5(2) . . ?
O15 Mo3 O13 80.18(19) . . ?
O11 Mo3 O13 80.38(19) . . ?
O14 Mo3 O10 91.2(2) . . ?
O12 Mo3 O10 163.9(2) . . ?
O15 Mo3 O10 81.97(18) . . ?
O11 Mo3 O10 72.18(17) . . ?
O13 Mo3 O10 77.71(17) . . ?
O17 Mo4 O18 103.7(3) . . ?
O17 Mo4 O15 100.0(2) . . ?
O18 Mo4 O15 97.4(2) . . ?
O17 Mo4 O20 99.3(2) . . ?
O18 Mo4 O20 98.6(2) . . ?
O15 Mo4 O20 151.20(19) . . ?
O17 Mo4 O16 89.9(2) . . ?
O18 Mo4 O16 166.1(2) . . ?
O15 Mo4 O16 76.95(18) . . ?
O20 Mo4 O16 81.92(19) . . ?
O17 Mo4 O19 167.1(2) . . ?
O18 Mo4 O19 88.4(2) . . ?
O15 Mo4 O19 82.59(18) . . ?
O20 Mo4 O19 74.08(17) . . ?
O16 Mo4 O19 78.32(17) . . ?
O21 Mo5 O22 104.2(3) . . ?
O21 Mo5 O24 98.0(2) . . ?
O22 Mo5 O24 100.2(2) . . ?
O21 Mo5 O20 100.8(2) . . ?
O22 Mo5 O20 96.6(2) . . ?
O24 Mo5 O20 150.7(2) . . ?
O21 Mo5 O23 89.3(2) . . ?
O22 Mo5 O23 166.5(2) . . ?
O24 Mo5 O23 77.01(19) . . ?
O20 Mo5 O23 81.03(19) . . ?
O21 Mo5 O19 166.1(2) . . ?
O22 Mo5 O19 89.3(2) . . ?
O24 Mo5 O19 82.55(18) . . ?
O20 Mo5 O19 73.88(18) . . ?
O23 Mo5 O19 77.27(17) . . ?
O27 Mo6 O25 103.4(3) . . ?
O27 Mo6 O24 98.6(2) . . ?
O25 Mo6 O24 100.8(2) . . ?
O27 Mo6 O6 97.1(2) . . ?
O25 Mo6 O6 99.4(2) . . ?
O24 Mo6 O6 150.7(2) . . ?
O27 Mo6 O26 167.9(2) . . ?
O25 Mo6 O26 88.7(3) . . ?
O24 Mo6 O26 79.4(2) . . ?
O6 Mo6 O26 80.05(19) . . ?
O27 Mo6 O5 90.8(2) . . ?
O25 Mo6 O5 164.6(2) . . ?
O24 Mo6 O5 82.73(18) . . ?
O6 Mo6 O5 72.43(17) . . ?
O26 Mo6 O5 77.12(17) . . ?
O19 P1 O5 111.2(3) . . ?
O19 P1 O10 110.7(3) . . ?
O5 P1 O10 112.0(3) . . ?
Mo2 O2 Mo1 146.1(3) . . ?
C21 O3 Mo1 132.8(5) . . ?
P1 O5 Mo1 129.5(3) . . ?
P1 O5 Mo6 129.4(3) . . ?
Mo1 O5 Mo6 92.69(16) . . ?
Mo1 O6 Mo6 120.8(2) . . ?
C7 O8 Mo2 131.3(5) . . ?
P1 O10 Mo2 130.0(3) . . ?
P1 O10 Mo3 129.3(3) . . ?
Mo2 O10 Mo3 92.60(16) . . ?
Mo2 O11 Mo3 121.6(2) . . ?
C7 O13 Mo3 133.9(4) . . ?
Mo3 O15 Mo4 141.0(3) . . ?
C14 O16 Mo4 131.8(4) . . ?
P1 O19 Mo4 131.5(3) . . ?
P1 O19 Mo5 132.5(3) . . ?
Mo4 O19 Mo5 92.77(16) . . ?
Mo4 O20 Mo5 119.2(2) . . ?
C14 O23 Mo5 131.0(4) . . ?
Mo6 O24 Mo5 143.6(3) . . ?
C21 O26 Mo6 134.0(4) . . ?
C2 O28 H28A 109.5 . . ?
C4 O29 H29A 109.5 . . ?
C9 O30 H30A 109.5 . . ?
C11 O31 H31A 109.5 . . ?
C16 O32 H32A 109.5 . . ?
C18 O33 H33A 109.5 . . ?
C2 C1 C6 117.8(7) . . ?
C2 C1 C7 122.6(6) . . ?
C6 C1 C7 119.6(6) . . ?
O28 C2 C1 122.4(7) . . ?
O28 C2 C3 116.1(7) . . ?
C1 C2 C3 121.4(7) . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 O29 120.6(7) . . ?
C3 C4 C5 121.2(7) . . ?
O29 C4 C5 118.2(7) . . ?
C6 C5 C4 119.1(8) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C5 C6 C1 121.0(7) . . ?
C5 C6 H6A 119.5 . . ?
C1 C6 H6A 119.5 . . ?
O8 C7 O13 123.3(6) . . ?
O8 C7 C1 119.4(6) . . ?
O13 C7 C1 117.3(6) . . ?
C9 C8 C13 119.4(7) . . ?
C9 C8 C14 121.3(6) . . ?
C13 C8 C14 119.2(6) . . ?
O30 C9 C8 124.9(6) . . ?
O30 C9 C10 115.9(6) . . ?
C8 C9 C10 119.2(6) . . ?
C11 C10 C9 120.8(7) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
O31 C11 C10 121.8(7) . . ?
O31 C11 C12 118.4(7) . . ?
C10 C11 C12 119.8(7) . . ?
C13 C12 C11 120.3(8) . . ?
C13 C12 H12B 119.9 . . ?
C11 C12 H12B 119.9 . . ?
C12 C13 C8 120.4(8) . . ?
C12 C13 H13A 119.8 . . ?
C8 C13 H13A 119.8 . . ?
O16 C14 O23 125.2(6) . . ?
O16 C14 C8 117.9(6) . . ?
O23 C14 C8 116.9(6) . . ?
C16 C15 C20 117.4(8) . . ?
C16 C15 C21 122.6(7) . . ?
C20 C15 C21 120.0(7) . . ?
C17 C16 C15 122.2(9) . . ?
C17 C16 O32 115.6(9) . . ?
C15 C16 O32 121.7(8) . . ?
C18 C17 C16 120.3(10) . . ?
C18 C17 H17B 119.9 . . ?
C16 C17 H17B 119.9 . . ?
C17 C18 O33 121.8(10) . . ?
C17 C18 C19 120.3(9) . . ?
O33 C18 C19 117.9(9) . . ?
C20 C19 C18 117.9(9) . . ?
C20 C19 H19A 121.0 . . ?
C18 C19 H19A 121.0 . . ?
C19 C20 C15 121.8(9) . . ?
C19 C20 H20A 119.1 . . ?
C15 C20 H20A 119.1 . . ?
O3 C21 O26 122.6(6) . . ?
O3 C21 C15 118.5(6) . . ?
O26 C21 C15 118.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.654
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.186
_database_code_depnum_ccdc_archive 'CCDC 951526'
#######################################################################
#
#                 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_njy1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H66 Mo12 N10 O60 P2'
_chemical_formula_weight         2523.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/m

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

_cell_length_a                   15.184(6)
_cell_length_b                   17.929(7)
_cell_length_c                   16.115(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.472(6)
_cell_angle_gamma                90.00
_cell_volume                     3893(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2126
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      22.04

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4329
_exptl_absorpt_correction_T_max  0.7660
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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            19556
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7010
_reflns_number_gt                4126
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
 Refinement of 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.
;

_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)+(0.1637P)²+113.1657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7010
_refine_ls_number_parameters     502
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.1098
_refine_ls_wR_factor_ref         0.3417
_refine_ls_wR_factor_gt          0.3193
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_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 0.06934(12) 0.34397(9) 0.36854(11) 0.0401(5) Uani 1 1 d . . .
Mo2 Mo 0.30187(12) 0.44264(9) 0.47878(12) 0.0411(5) Uani 1 1 d . . .
Mo3 Mo 0.51908(12) 0.34954(9) 0.59480(12) 0.0397(5) Uani 1 1 d . . .
Mo4 Mo 0.56105(13) 0.35090(11) 1.18054(12) 0.0482(5) Uani 1 1 d . . .
Mo5 Mo 0.34386(14) 0.44346(11) 1.07658(13) 0.0530(5) Uani 1 1 d . . .
Mo6 Mo 0.11182(13) 0.34367(12) 0.95931(14) 0.0564(6) Uani 1 1 d . . .
P1 P 0.2932(5) 0.2500 0.5040(4) 0.0313(13) Uani 1 2 d S . .
P2 P 0.3401(5) 0.2500 1.0503(5) 0.0403(16) Uani 1 2 d S . .
O1 O 0.0885(10) 0.3513(7) 0.2716(9) 0.045(3) Uani 1 1 d . . .
O2 O -0.0298(11) 0.4006(8) 0.3453(9) 0.055(4) Uani 1 1 d . . .
O3 O -0.0008(12) 0.2500 0.3318(10) 0.038(4) Uani 1 2 d S . .
O4 O 0.0685(9) 0.3165(8) 0.5049(8) 0.045(3) Uani 1 1 d . . .
O5 O 0.1770(9) 0.4024(7) 0.4539(8) 0.039(3) Uani 1 1 d . . .
O6 O 0.1900(12) 0.2500 0.4233(11) 0.036(4) Uani 1 2 d S . .
O7 O 0.2855(12) 0.5348(8) 0.4927(11) 0.070(4) Uani 1 1 d . . .
O8 O 0.2919(9) 0.4356(7) 0.3653(9) 0.045(3) Uani 1 1 d . . .
O9 O 0.4465(10) 0.4397(6) 0.5465(8) 0.043(3) Uani 1 1 d . . .
O10 O 0.3173(8) 0.4306(7) 0.6228(8) 0.037(3) Uani 1 1 d . . .
O11 O 0.3515(9) 0.3190(6) 0.5063(8) 0.039(3) Uani 1 1 d . . .
O12 O 0.5404(10) 0.3313(8) 0.5007(11) 0.057(4) Uani 1 1 d . . .
O13 O 0.6291(10) 0.3853(8) 0.6769(9) 0.057(4) Uani 1 1 d . . .
O14 O 0.5247(12) 0.2500 0.6381(12) 0.039(4) Uani 1 2 d S . .
O15 O 0.4683(12) 0.3643(7) 0.7028(9) 0.052(4) Uani 1 1 d U . .
O16 O 0.6777(12) 0.3873(10) 1.2078(13) 0.082(5) Uani 1 1 d . . .
O17 O 0.5744(14) 0.2500 1.1544(12) 0.047(5) Uani 1 2 d S . .
O18 O 0.5653(10) 0.3374(10) 1.2894(10) 0.064(4) Uani 1 1 d . . .
O19 O 0.4846(10) 0.4396(8) 1.1524(9) 0.056(4) Uani 1 1 d . . .
O20 O 0.5312(9) 0.3570(7) 1.0339(8) 0.040(3) Uani 1 1 d . . .
O21 O 0.3912(9) 0.3198(8) 1.1045(8) 0.048(3) Uani 1 1 d . . .
O22 O 0.3123(13) 0.4424(10) 1.1661(12) 0.077(5) Uani 1 1 d . . .
O23 O 0.3260(12) 0.5353(9) 1.0416(12) 0.075(5) Uani 1 1 d . . .
O24 O 0.3789(11) 0.4238(8) 0.9576(10) 0.057(4) Uani 1 1 d . . .
O25 O 0.2238(10) 0.4021(8) 0.9812(9) 0.051(3) Uani 1 1 d . . .
O26 O 0.0198(11) 0.4016(11) 0.8875(13) 0.094(6) Uani 1 1 d . . .
O27 O 0.0402(13) 0.2500 0.9250(15) 0.061(6) Uani 1 2 d S . .
O28 O 0.1124(10) 0.3532(9) 1.0667(11) 0.066(4) Uani 1 1 d . . .
O29 O 0.1326(12) 0.3154(11) 0.8338(10) 0.075(5) Uani 1 1 d . . .
O30 O 0.2281(12) 0.2500 1.0257(11) 0.044(4) Uani 1 2 d S . .
C1 C 0.0671(18) 0.2500 0.5412(16) 0.055(8) Uani 1 2 d SD . .
C2 C 0.052(2) 0.2500 0.6252(16) 0.063(8) Uani 1 2 d SDU . .
H2A H 0.0141 0.2938 0.6244 0.075 Uiso 0.50 1 calc PR . .
H2B H 0.0141 0.2062 0.6244 0.075 Uiso 0.50 1 calc PR . .
C3 C 0.147(2) 0.2500 0.7117(16) 0.090(13) Uani 1 2 d SD . .
H3A H 0.1846 0.2064 0.7107 0.108 Uiso 0.50 1 calc PR . .
H3B H 0.1846 0.2936 0.7107 0.108 Uiso 0.50 1 calc PR . .
C4 C 0.142(2) 0.2500 0.8009(18) 0.077(12) Uani 1 2 d SD . .
C5 C 0.3909(17) 0.3988(12) 0.6990(13) 0.055(6) Uani 1 1 d D . .
C6 C 0.3775(14) 0.4074(11) 0.7840(9) 0.056(6) Uani 1 1 d D . .
H6A H 0.3723 0.4601 0.7947 0.067 Uiso 1 1 calc R . .
H6B H 0.3156 0.3838 0.7731 0.067 Uiso 1 1 calc R . .
C7 C 0.4590(17) 0.3748(13) 0.8687(11) 0.070(7) Uani 1 1 d D . .
H7A H 0.5209 0.3965 0.8766 0.084 Uiso 1 1 calc R . .
H7B H 0.4618 0.3218 0.8580 0.084 Uiso 1 1 calc R . .
C8 C 0.454(2) 0.3842(13) 0.9573(14) 0.063(6) Uani 1 1 d D . .
N1 N 0.4133(18) 0.2500 0.3243(16) 0.056(7) Uani 1 2 d S . .
N2 N 0.2126(18) 0.2500 0.223(2) 0.064(7) Uani 1 2 d S . .
N3 N 0.4661(13) 0.4335(9) 0.3496(12) 0.053(4) Uani 1 1 d . . .
N4 N 0.144(2) 0.4916(16) 0.1900(19) 0.111(10) Uani 1 1 d . . .
N5 N 0.657(2) 0.2500 0.011(2) 0.095(11) Uani 1 2 d S . .
N6 N 0.649(3) 0.2500 0.8410(19) 0.118(15) Uani 1 2 d S . .
N7 N 0.207(3) 0.6138(17) 0.110(2) 0.049(8) Uani 0.50 1 d P . .
N8 N 0.141(3) 0.462(2) 0.619(3) 0.065(11) Uani 0.50 1 d P . .
O1W O 0.180(3) 0.502(3) 0.820(3) 0.106(16) Uani 0.50 1 d P . .
O2W O 0.085(3) 0.591(3) -0.091(3) 0.105(14) Uani 0.50 1 d P . .
O3W O 0.700(3) 0.2500 1.469(4) 0.10(2) Uani 0.50 2 d SP . .
O4W O -0.056(4) 0.435(3) 0.685(3) 0.14(2) Uani 0.50 1 d P . .
O5W O -0.152(3) 0.2500 0.791(3) 0.086(16) Uani 0.50 2 d SP . .
O6W O -0.172(3) 0.2500 0.341(5) 0.13(3) Uani 0.50 2 d SP . .
O7W O 0.202(3) 0.653(3) 0.356(3) 0.14(2) Uani 0.50 1 d P . .
O8W O -0.192(5) 0.371(4) 0.417(4) 0.08(2) 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 O2 1.707(13) . ?
Mo1 O1 1.721(13) . ?
Mo1 O5 1.895(12) . ?
Mo1 O3 1.934(8) . ?
Mo1 O4 2.257(11) . ?
Mo1 O6 2.341(11) . ?
Mo2 O7 1.702(14) . ?
Mo2 O8 1.769(13) . ?
Mo2 O5 1.890(12) . ?
Mo2 O9 1.951(13) . ?
Mo2 O10 2.233(11) . ?
Mo2 O11 2.317(11) . ?
Mo3 O13 1.706(13) . ?
Mo3 O12 1.721(14) . ?
Mo3 O14 1.904(6) . ?
Mo3 O9 1.909(12) . ?
Mo3 O15 2.220(12) . ?
Mo3 O11 2.337(12) . ?
Mo4 O18 1.743(14) . ?
Mo4 O16 1.744(16) . ?
Mo4 O17 1.890(5) . ?
Mo4 O19 1.897(15) . ?
Mo4 O20 2.194(12) . ?
Mo4 O21 2.355(12) . ?
Mo5 O22 1.718(17) . ?
Mo5 O23 1.721(17) . ?
Mo5 O25 1.911(14) . ?
Mo5 O19 1.912(13) . ?
Mo5 O24 2.242(13) . ?
Mo5 O21 2.310(14) . ?
Mo6 O26 1.697(15) . ?
Mo6 O28 1.735(15) . ?
Mo6 O25 1.886(14) . ?
Mo6 O27 1.937(9) . ?
Mo6 O29 2.245(15) . ?
Mo6 O30 2.311(12) . ?
P1 O6 1.506(17) . ?
P1 O11 1.511(13) . ?
P1 O11 1.511(12) 4_565 ?
P2 O21 1.519(14) . ?
P2 O21 1.519(14) 4_565 ?
P2 O30 1.558(18) . ?
O3 Mo1 1.934(8) 4_565 ?
O4 C1 1.333(16) . ?
O6 Mo1 2.341(11) 4_565 ?
O10 C5 1.35(3) . ?
O14 Mo3 1.904(6) 4_565 ?
O15 C5 1.31(3) . ?
O17 Mo4 1.890(5) 4_565 ?
O20 C8 1.34(3) . ?
O24 C8 1.34(3) . ?
O27 Mo6 1.937(9) 4_565 ?
O29 C4 1.32(2) . ?
O30 Mo6 2.311(12) 4_565 ?
C1 O4 1.333(16) 4_565 ?
C1 C2 1.474(10) . ?
C2 C3 1.474(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.474(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O29 1.32(2) 4_565 ?
C5 C6 1.482(10) . ?
C6 C7 1.476(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.477(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?

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
O2 Mo1 O1 104.8(6) . . ?
O2 Mo1 O5 102.0(6) . . ?
O1 Mo1 O5 99.6(6) . . ?
O2 Mo1 O3 98.4(7) . . ?
O1 Mo1 O3 95.1(6) . . ?
O5 Mo1 O3 150.8(5) . . ?
O2 Mo1 O4 86.7(5) . . ?
O1 Mo1 O4 168.4(5) . . ?
O5 Mo1 O4 78.7(5) . . ?
O3 Mo1 O4 81.9(6) . . ?
O2 Mo1 O6 165.4(6) . . ?
O1 Mo1 O6 88.1(5) . . ?
O5 Mo1 O6 82.0(5) . . ?
O3 Mo1 O6 73.3(5) . . ?
O4 Mo1 O6 80.3(5) . . ?
O7 Mo2 O8 104.9(7) . . ?
O7 Mo2 O5 101.8(7) . . ?
O8 Mo2 O5 98.9(5) . . ?
O7 Mo2 O9 98.5(7) . . ?
O8 Mo2 O9 96.5(5) . . ?
O5 Mo2 O9 150.3(5) . . ?
O7 Mo2 O10 84.8(6) . . ?
O8 Mo2 O10 170.3(5) . . ?
O5 Mo2 O10 78.3(5) . . ?
O9 Mo2 O10 82.2(5) . . ?
O7 Mo2 O11 163.4(6) . . ?
O8 Mo2 O11 89.7(5) . . ?
O5 Mo2 O11 83.2(5) . . ?
O9 Mo2 O11 71.6(5) . . ?
O10 Mo2 O11 80.8(4) . . ?
O13 Mo3 O12 103.9(7) . . ?
O13 Mo3 O14 101.9(7) . . ?
O12 Mo3 O14 98.6(7) . . ?
O13 Mo3 O9 99.9(6) . . ?
O12 Mo3 O9 96.3(6) . . ?
O14 Mo3 O9 149.7(6) . . ?
O13 Mo3 O15 85.2(6) . . ?
O12 Mo3 O15 170.8(6) . . ?
O14 Mo3 O15 78.3(6) . . ?
O9 Mo3 O15 82.8(5) . . ?
O13 Mo3 O11 164.1(6) . . ?
O12 Mo3 O11 90.7(6) . . ?
O14 Mo3 O11 81.7(6) . . ?
O9 Mo3 O11 71.8(5) . . ?
O15 Mo3 O11 80.3(5) . . ?
O18 Mo4 O16 103.7(8) . . ?
O18 Mo4 O17 97.7(7) . . ?
O16 Mo4 O17 102.3(8) . . ?
O18 Mo4 O19 95.2(7) . . ?
O16 Mo4 O19 100.6(8) . . ?
O17 Mo4 O19 150.1(7) . . ?
O18 Mo4 O20 169.9(6) . . ?
O16 Mo4 O20 86.2(7) . . ?
O17 Mo4 O20 78.3(6) . . ?
O19 Mo4 O20 84.3(5) . . ?
O18 Mo4 O21 90.8(6) . . ?
O16 Mo4 O21 164.0(7) . . ?
O17 Mo4 O21 82.1(7) . . ?
O19 Mo4 O21 70.9(5) . . ?
O20 Mo4 O21 79.6(4) . . ?
O22 Mo5 O23 102.9(8) . . ?
O22 Mo5 O25 98.0(7) . . ?
O23 Mo5 O25 99.2(7) . . ?
O22 Mo5 O19 97.2(7) . . ?
O23 Mo5 O19 101.8(7) . . ?
O25 Mo5 O19 150.5(6) . . ?
O22 Mo5 O24 170.1(7) . . ?
O23 Mo5 O24 86.2(7) . . ?
O25 Mo5 O24 76.5(5) . . ?
O19 Mo5 O24 84.5(6) . . ?
O22 Mo5 O21 90.5(7) . . ?
O23 Mo5 O21 165.9(7) . . ?
O25 Mo5 O21 83.1(5) . . ?
O19 Mo5 O21 71.7(5) . . ?
O24 Mo5 O21 80.8(5) . . ?
O26 Mo6 O28 104.1(9) . . ?
O26 Mo6 O25 100.1(8) . . ?
O28 Mo6 O25 99.8(7) . . ?
O26 Mo6 O27 99.2(8) . . ?
O28 Mo6 O27 96.5(8) . . ?
O25 Mo6 O27 150.8(7) . . ?
O26 Mo6 O29 86.4(9) . . ?
O28 Mo6 O29 169.4(7) . . ?
O25 Mo6 O29 78.7(6) . . ?
O27 Mo6 O29 80.8(8) . . ?
O26 Mo6 O30 166.8(8) . . ?
O28 Mo6 O30 87.6(6) . . ?
O25 Mo6 O30 83.5(5) . . ?
O27 Mo6 O30 73.2(5) . . ?
O29 Mo6 O30 81.8(6) . . ?
O6 P1 O11 112.7(6) . . ?
O6 P1 O11 112.7(6) . 4_565 ?
O11 P1 O11 110.0(10) . 4_565 ?
O21 P2 O21 111.0(11) . 4_565 ?
O21 P2 O30 110.8(6) . . ?
O21 P2 O30 110.8(6) 4_565 . ?
Mo1 O3 Mo1 121.2(8) . 4_565 ?
C1 O4 Mo1 129.1(12) . . ?
Mo2 O5 Mo1 144.1(7) . . ?
P1 O6 Mo1 130.3(4) . 4_565 ?
P1 O6 Mo1 130.3(4) . . ?
Mo1 O6 Mo1 92.0(6) 4_565 . ?
Mo3 O9 Mo2 122.7(6) . . ?
C5 O10 Mo2 129.3(10) . . ?
P1 O11 Mo2 130.1(7) . . ?
P1 O11 Mo3 131.8(7) . . ?
Mo2 O11 Mo3 93.4(4) . . ?
Mo3 O14 Mo3 139.3(10) 4_565 . ?
C5 O15 Mo3 130.6(12) . . ?
Mo4 O17 Mo4 146.4(9) 4_565 . ?
Mo4 O19 Mo5 124.3(7) . . ?
C8 O20 Mo4 131.7(11) . . ?
P2 O21 Mo5 130.4(7) . . ?
P2 O21 Mo4 129.8(8) . . ?
Mo5 O21 Mo4 92.4(5) . . ?
C8 O24 Mo5 128.4(13) . . ?
Mo6 O25 Mo5 144.0(8) . . ?
Mo6 O27 Mo6 120.2(9) . 4_565 ?
C4 O29 Mo6 130.5(15) . . ?
P2 O30 Mo6 129.0(5) . 4_565 ?
P2 O30 Mo6 129.0(5) . . ?
Mo6 O30 Mo6 93.2(6) 4_565 . ?
O4 C1 O4 127(2) . 4_565 ?
O4 C1 C2 116.3(10) . . ?
O4 C1 C2 116.3(10) 4_565 . ?
C3 C2 C1 112(2) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C2 117(2) . . ?
C4 C3 H3A 108.1 . . ?
C2 C3 H3A 108.1 . . ?
C4 C3 H3B 108.1 . . ?
C2 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
O29 C4 O29 125(2) 4_565 . ?
O29 C4 C3 117.1(12) 4_565 . ?
O29 C4 C3 117.1(12) . . ?
O15 C5 O10 126.4(14) . . ?
O15 C5 C6 120.7(19) . . ?
O10 C5 C6 112.9(17) . . ?
C7 C6 C5 113.6(17) . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 C8 116.9(18) . . ?
C6 C7 H7A 108.1 . . ?
C8 C7 H7A 108.1 . . ?
C6 C7 H7B 108.1 . . ?
C8 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
O24 C8 O20 125.0(15) . . ?
O24 C8 C7 119(2) . . ?
O20 C8 C7 115.5(19) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.267
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.319
_database_code_depnum_ccdc_archive 'CCDC 951527'
#######################################################################
#
#                 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_njy1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H79 Mo12 N10 O60.50 P2'
_chemical_formula_weight         2617.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   18.1471(18)
_cell_length_b                   26.828(3)
_cell_length_c                   19.2959(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.157(2)
_cell_angle_gamma                90.00
_cell_volume                     8503.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2277
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      21.65

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5092
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4972
_exptl_absorpt_correction_T_max  0.8515
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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            43475
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_sigmaI/netI    0.1176
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14933
_reflns_number_gt                6279
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
 Refinement of 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.
;

_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)+(0.0645P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14933
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.1712
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1880
_refine_ls_wR_factor_gt          0.1587
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_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 0.74151(7) 0.16284(4) 0.08161(6) 0.0470(3) Uani 1 1 d . . .
Mo2 Mo 0.78025(7) 0.27232(4) 0.17176(6) 0.0456(3) Uani 1 1 d . . .
Mo3 Mo 0.88277(7) 0.27434(4) 0.37499(6) 0.0482(3) Uani 1 1 d . . .
Mo4 Mo 0.93701(7) 0.16769(5) 0.47222(6) 0.0503(3) Uani 1 1 d . . .
Mo5 Mo 0.88996(7) 0.05132(4) 0.37442(7) 0.0497(3) Uani 1 1 d . . .
Mo6 Mo 0.79217(7) 0.04824(4) 0.18400(7) 0.0489(3) Uani 1 1 d . . .
Mo7 Mo 0.29097(7) 0.16046(5) 0.43312(6) 0.0552(3) Uani 1 1 d . . .
Mo8 Mo 0.25423(7) 0.27051(4) 0.34489(6) 0.0492(3) Uani 1 1 d . . .
Mo9 Mo 0.15206(7) 0.27419(4) 0.14168(6) 0.0482(3) Uani 1 1 d . . .
Mo10 Mo 0.09475(7) 0.16867(4) 0.04239(6) 0.0488(3) Uani 1 1 d . . .
Mo11 Mo 0.13557(8) 0.05141(4) 0.13838(7) 0.0575(4) Uani 1 1 d . . .
Mo12 Mo 0.23605(8) 0.04695(5) 0.32823(7) 0.0582(4) Uani 1 1 d . . .
P1 P 0.81701(18) 0.16214(12) 0.27765(17) 0.0371(8) Uani 1 1 d . . .
P2 P 0.21384(19) 0.16075(13) 0.23717(18) 0.0409(8) Uani 1 1 d . . .
O1 O 0.6762(6) 0.1545(3) -0.0087(5) 0.072(3) Uani 1 1 d . . .
O2 O 0.8325(5) 0.1534(3) 0.0823(5) 0.060(2) Uani 1 1 d . . .
O3 O 0.6324(5) 0.1785(3) 0.1070(5) 0.057(2) Uani 1 1 d . . .
O4 O 0.7417(5) 0.2341(3) 0.0799(4) 0.049(2) Uani 1 1 d . . .
O5 O 0.7329(4) 0.1025(3) 0.1282(4) 0.047(2) Uani 1 1 d . . .
O6 O 0.8034(4) 0.1894(3) 0.2045(4) 0.041(2) Uani 1 1 d . . .
O7 O 0.7382(6) 0.3266(3) 0.1350(5) 0.071(3) Uani 1 1 d . . .
O8 O 0.8762(5) 0.2784(3) 0.1823(5) 0.059(2) Uani 1 1 d . . .
O9 O 0.6609(5) 0.2500(4) 0.1685(5) 0.060(3) Uani 1 1 d . . .
O10 O 0.8011(4) 0.2776(3) 0.2755(4) 0.043(2) Uani 1 1 d . . .
O11 O 0.8754(6) 0.3296(3) 0.4114(5) 0.073(3) Uani 1 1 d . . .
O12 O 0.9612(5) 0.2815(3) 0.3525(5) 0.062(3) Uani 1 1 d . . .
O13 O 0.7731(5) 0.2513(3) 0.3935(5) 0.052(2) Uani 1 1 d . . .
O14 O 0.9387(5) 0.2381(3) 0.4678(4) 0.054(2) Uani 1 1 d . . .
O15 O 0.8753(4) 0.1900(3) 0.3459(4) 0.040(2) Uani 1 1 d . . .
O16 O 0.9616(6) 0.1596(4) 0.5659(5) 0.085(3) Uani 1 1 d . . .
O17 O 1.0255(5) 0.1574(3) 0.4642(5) 0.068(3) Uani 1 1 d . . .
O18 O 0.8092(5) 0.1813(3) 0.4577(5) 0.056(2) Uani 1 1 d . . .
O19 O 0.8878(5) 0.1070(3) 0.4328(4) 0.049(2) Uani 1 1 d . . .
O20 O 0.9042(6) 0.0042(3) 0.4375(5) 0.076(3) Uani 1 1 d . . .
O21 O 0.9835(5) 0.0589(3) 0.3777(5) 0.064(3) Uani 1 1 d . . .
O22 O 0.7587(5) 0.0543(3) 0.3517(5) 0.059(3) Uani 1 1 d . . .
O23 O 0.8445(5) 0.0157(3) 0.2812(4) 0.058(2) Uani 1 1 d . . .
O24 O 0.8440(4) 0.1093(3) 0.2773(4) 0.0386(19) Uani 1 1 d . . .
O25 O 0.7413(6) 0.0002(3) 0.1289(5) 0.068(3) Uani 1 1 d . . .
O26 O 0.8738(5) 0.0529(3) 0.1654(5) 0.055(2) Uani 1 1 d . . .
O27 O 0.6917(5) 0.0538(3) 0.2241(5) 0.050(2) Uani 1 1 d . . .
O28 O 0.3564(6) 0.1513(3) 0.5231(5) 0.082(3) Uani 1 1 d . . .
O29 O 0.4001(5) 0.1745(4) 0.4078(5) 0.070(3) Uani 1 1 d . . .
O30 O 0.1986(5) 0.1516(3) 0.4330(5) 0.065(3) Uani 1 1 d . . .
O31 O 0.2925(5) 0.2305(3) 0.4353(4) 0.052(2) Uani 1 1 d . . .
O32 O 0.2986(5) 0.1005(3) 0.3856(4) 0.058(2) Uani 1 1 d . . .
O33 O 0.2288(5) 0.1877(3) 0.3112(4) 0.045(2) Uani 1 1 d . . .
O34 O 0.2981(6) 0.3251(3) 0.3836(5) 0.075(3) Uani 1 1 d . . .
O35 O 0.3712(6) 0.2468(4) 0.3471(5) 0.064(3) Uani 1 1 d . . .
O36 O 0.1572(5) 0.2777(3) 0.3337(5) 0.054(2) Uani 1 1 d . . .
O37 O 0.2338(5) 0.2777(3) 0.2417(4) 0.047(2) Uani 1 1 d . . .
O38 O 0.1607(6) 0.3298(3) 0.1069(5) 0.076(3) Uani 1 1 d . . .
O39 O 0.2611(5) 0.2490(4) 0.1239(5) 0.056(2) Uani 1 1 d . . .
O40 O 0.0726(5) 0.2826(3) 0.1639(5) 0.060(2) Uani 1 1 d . . .
O41 O 0.0982(5) 0.2391(3) 0.0490(4) 0.050(2) Uani 1 1 d . . .
O42 O 0.1563(4) 0.1898(3) 0.1687(4) 0.044(2) Uani 1 1 d . . .
O43 O 0.0707(6) 0.1609(3) -0.0523(5) 0.075(3) Uani 1 1 d . . .
O44 O 0.2228(6) 0.1799(4) 0.0580(5) 0.066(3) Uani 1 1 d . . .
O45 O 0.0060(5) 0.1597(3) 0.0482(5) 0.060(2) Uani 1 1 d . . .
O46 O 0.1418(5) 0.1063(3) 0.0818(4) 0.050(2) Uani 1 1 d . . .
O47 O 0.1190(7) 0.0044(4) 0.0761(5) 0.097(4) Uani 1 1 d . . .
O48 O 0.2673(7) 0.0507(4) 0.1606(6) 0.078(3) Uani 1 1 d . . .
O49 O 0.0421(5) 0.0606(3) 0.1356(5) 0.065(3) Uani 1 1 d . . .
O50 O 0.1822(5) 0.0142(3) 0.2322(5) 0.064(3) Uani 1 1 d . . .
O51 O 0.1850(4) 0.1084(3) 0.2365(4) 0.041(2) Uani 1 1 d . . .
O52 O 0.2868(6) -0.0018(4) 0.3813(5) 0.086(3) Uani 1 1 d . . .
O53 O 0.1561(5) 0.0527(3) 0.3489(5) 0.062(3) Uani 1 1 d . . .
O54 O 0.3330(6) 0.0511(4) 0.2850(6) 0.076(3) Uani 1 1 d . . .
C1 C 0.6176(7) 0.2144(6) 0.1401(7) 0.052(4) Uani 1 1 d D . .
C2 C 0.5354(7) 0.2168(6) 0.1409(8) 0.081(5) Uani 1 1 d D . .
H2A H 0.5426 0.2300 0.1902 0.097 Uiso 1 1 calc R . .
H2B H 0.5029 0.2408 0.1024 0.097 Uiso 1 1 calc R . .
C3 C 0.4875(10) 0.1699(6) 0.1272(11) 0.116(7) Uani 1 1 d D . .
H3A H 0.5213 0.1441 0.1612 0.140 Uiso 1 1 calc R . .
H3B H 0.4720 0.1589 0.0750 0.140 Uiso 1 1 calc R . .
C4 C 0.4115(9) 0.1767(6) 0.1405(10) 0.111(6) Uani 1 1 d DU . .
H4A H 0.3864 0.1444 0.1380 0.134 Uiso 1 1 calc R . .
H4B H 0.4268 0.1901 0.1915 0.134 Uiso 1 1 calc R . .
C5 C 0.3513(7) 0.2106(6) 0.0834(8) 0.087(5) Uani 1 1 d D . .
H5A H 0.3413 0.1992 0.0325 0.105 Uiso 1 1 calc R . .
H5B H 0.3749 0.2437 0.0900 0.105 Uiso 1 1 calc R . .
C6 C 0.2715(8) 0.2142(6) 0.0887(8) 0.054(4) Uani 1 1 d D . .
C7 C 0.7614(7) 0.2162(6) 0.4270(8) 0.050(4) Uani 1 1 d D . .
C8 C 0.6820(7) 0.2141(5) 0.4321(8) 0.067(4) Uani 1 1 d D . .
H8A H 0.6581 0.2471 0.4232 0.080 Uiso 1 1 calc R . .
H8B H 0.6912 0.2040 0.4834 0.080 Uiso 1 1 calc R . .
C9 C 0.6239(9) 0.1788(7) 0.3758(10) 0.111(6) Uani 1 1 d DU . .
H9A H 0.6514 0.1473 0.3791 0.133 Uiso 1 1 calc R . .
H9B H 0.6081 0.1919 0.3247 0.133 Uiso 1 1 calc R . .
C10 C 0.5480(10) 0.1693(6) 0.3878(12) 0.122(7) Uani 1 1 d DU . .
H10A H 0.5159 0.1434 0.3531 0.147 Uiso 1 1 calc R . .
H10B H 0.5633 0.1579 0.4398 0.147 Uiso 1 1 calc R . .
C11 C 0.4983(7) 0.2156(6) 0.3740(8) 0.099(6) Uani 1 1 d DU . .
H11A H 0.4897 0.2285 0.3242 0.118 Uiso 1 1 calc R . .
H11B H 0.5305 0.2401 0.4118 0.118 Uiso 1 1 calc R . .
C12 C 0.4162(8) 0.2123(7) 0.3763(8) 0.063(4) Uani 1 1 d DU . .
C13 C 0.6942(8) 0.0530(5) 0.2885(9) 0.059(4) Uani 1 1 d D . .
C14 C 0.6185(8) 0.0535(6) 0.3024(10) 0.098(6) Uani 1 1 d D . .
H14A H 0.6302 0.0370 0.3507 0.118 Uiso 1 1 calc R . .
H14B H 0.6044 0.0878 0.3070 0.118 Uiso 1 1 calc R . .
C15 C 0.5479(8) 0.0291(8) 0.2418(9) 0.119(8) Uani 1 1 d D . .
H15A H 0.5604 -0.0056 0.2373 0.142 Uiso 1 1 calc R . .
H15B H 0.5350 0.0453 0.1931 0.142 Uiso 1 1 calc R . .
C16 C 0.4767(8) 0.0323(9) 0.2610(9) 0.134(7) Uani 1 1 d DU . .
H16A H 0.4718 0.0004 0.2823 0.161 Uiso 1 1 calc R . .
H16B H 0.4896 0.0569 0.3013 0.161 Uiso 1 1 calc R . .
C17 C 0.3978(10) 0.0447(7) 0.2012(10) 0.123(5) Uani 1 1 d DU . .
H17A H 0.3828 0.0190 0.1623 0.147 Uiso 1 1 calc R . .
H17B H 0.4029 0.0756 0.1777 0.147 Uiso 1 1 calc R . .
C18 C 0.3296(11) 0.0504(8) 0.2244(13) 0.108(5) Uani 1 1 d DU . .
N1 N 0.4193(6) 0.2598(4) 0.5683(5) 0.054(3) Uani 1 1 d . . .
N2 N 0.6148(6) 0.2630(4) 0.9463(5) 0.053(3) Uani 1 1 d . . .
N3 N 0.0182(6) 0.2140(4) 0.2580(6) 0.056(3) Uani 1 1 d . . .
N4 N 0.0167(7) 0.1135(4) 0.2609(7) 0.072(3) Uani 1 1 d . . .
N5 N 0.1155(7) 0.9183(5) 0.9927(7) 0.100(5) Uani 1 1 d . . .
N6 N 0.1489(8) 0.0826(5) 0.5123(9) 0.115(6) Uani 1 1 d . . .
N7 N 0.5646(8) 0.0748(6) 0.0690(8) 0.122(6) Uani 1 1 d . . .
N8 N 0.4631(8) 0.0641(6) 0.4384(8) 0.123(6) Uani 1 1 d . . .
N9 N 0.5167(13) 0.1495(8) -0.2410(13) 0.069(6) Uani 0.50 1 d P . .
N10 N 0.3976(12) 0.0605(9) 0.0070(11) 0.071(8) Uani 0.50 1 d P . .
N11 N 0.7465(12) 0.0008(8) 0.4696(11) 0.063(7) Uani 0.50 1 d P . .
N12 N 0.3641(11) 0.9210(9) 0.4847(12) 0.077(8) Uani 0.50 1 d P . .
O1W O 0.0715(17) 0.9589(8) 0.4072(11) 0.132(11) Uani 0.50 1 d P . .
O2W O 0.3704(15) 0.0946(7) 0.6569(12) 0.109(8) Uani 0.50 1 d P . .
O3W O -0.0739(17) 0.4670(8) 0.0613(11) 0.120(10) Uani 0.50 1 d P . .
O4W O 0.7993(13) 0.1097(10) 0.5590(16) 0.166(15) Uani 0.50 1 d P . .
O5W O 0.6711(18) 0.0975(11) 0.8592(16) 0.045(8) Uani 0.25 1 d PU . .
O6W O 0.7394(17) 1.0237(11) -0.0308(15) 0.041(8) Uani 0.25 1 d PU . .
O7W O 0.5761(19) 0.4630(11) 0.4083(15) 0.046(8) Uani 0.25 1 d PU . .
O8W O 0.4286(16) 0.3963(10) 0.3823(14) 0.034(7) Uani 0.25 1 d PU . .
O9W O 0.7617(19) 0.9306(11) 0.2853(18) 0.054(9) Uani 0.25 1 d PU . .
O10W O 0.2539(18) 0.4187(11) 0.2635(16) 0.048(8) Uani 0.25 1 d PU . .
O11W O 0.591(2) 0.0423(13) -0.0507(19) 0.064(11) Uani 0.25 1 d PU . .
O12W O 0.622(2) 0.3429(12) 0.2124(19) 0.065(10) Uani 0.25 1 d PU . .
O13W O 0.021(2) 0.1470(16) -0.222(2) 0.090(13) Uani 0.25 1 d PU . .
O14W O 0.080(2) 0.4082(13) 0.1534(18) 0.076(13) Uani 0.25 1 d P . .
O15W O 0.031(3) 0.973(2) 0.253(2) 0.14(3) Uani 0.25 1 d P . .
O16W O 0.742(2) 0.4142(14) 0.485(2) 0.079(11) Uani 0.25 1 d PU . .
O17W O -0.140(4) 0.168(2) -0.288(3) 0.15(2) Uani 0.25 1 d PU . .
O18W O 0.613(3) 0.4000(19) 0.144(2) 0.114(17) Uani 0.25 1 d P . .
O19W O 0.690(3) 0.3441(15) 0.372(2) 0.098(14) Uani 0.25 1 d PU . .
O20W O -0.039(3) 0.9451(14) 0.272(2) 0.100(16) Uani 0.25 1 d P . .
O21W O 0.606(3) -0.0582(18) 0.134(3) 0.120(17) Uani 0.25 1 d PU . .
O22W O 0.517(5) 0.089(4) -0.111(5) 0.32(7) 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 O1 1.654(8) . ?
Mo1 O2 1.665(8) . ?
Mo1 O5 1.891(7) . ?
Mo1 O4 1.912(8) . ?
Mo1 O6 2.265(7) . ?
Mo1 O3 2.272(9) . ?
Mo2 O7 1.657(8) . ?
Mo2 O8 1.673(8) . ?
Mo2 O10 1.877(7) . ?
Mo2 O4 1.905(7) . ?
Mo2 O9 2.221(9) . ?
Mo2 O6 2.302(7) . ?
Mo3 O12 1.665(8) . ?
Mo3 O11 1.671(8) . ?
Mo3 O10 1.863(7) . ?
Mo3 O14 1.908(8) . ?
Mo3 O13 2.252(9) . ?
Mo3 O15 2.322(7) . ?
Mo4 O16 1.681(9) . ?
Mo4 O17 1.699(9) . ?
Mo4 O19 1.857(8) . ?
Mo4 O14 1.891(8) . ?
Mo4 O18 2.246(9) . ?
Mo4 O15 2.287(7) . ?
Mo5 O21 1.684(8) . ?
Mo5 O20 1.697(8) . ?
Mo5 O19 1.881(8) . ?
Mo5 O23 1.889(8) . ?
Mo5 O22 2.233(9) . ?
Mo5 O24 2.303(7) . ?
Mo6 O26 1.670(8) . ?
Mo6 O25 1.677(8) . ?
Mo6 O5 1.857(8) . ?
Mo6 O23 1.914(8) . ?
Mo6 O27 2.268(8) . ?
Mo6 O24 2.318(7) . ?
Mo7 O28 1.653(8) . ?
Mo7 O30 1.693(8) . ?
Mo7 O31 1.880(8) . ?
Mo7 O32 1.886(8) . ?
Mo7 O33 2.255(7) . ?
Mo7 O29 2.264(10) . ?
Mo8 O34 1.684(8) . ?
Mo8 O36 1.691(8) . ?
Mo8 O37 1.873(7) . ?
Mo8 O31 1.910(7) . ?
Mo8 O35 2.199(10) . ?
Mo8 O33 2.305(8) . ?
Mo9 O38 1.671(8) . ?
Mo9 O40 1.687(8) . ?
Mo9 O37 1.871(7) . ?
Mo9 O41 1.886(7) . ?
Mo9 O39 2.252(9) . ?
Mo9 O42 2.318(8) . ?
Mo10 O45 1.678(8) . ?
Mo10 O43 1.701(8) . ?
Mo10 O46 1.886(8) . ?
Mo10 O41 1.892(8) . ?
Mo10 O44 2.233(9) . ?
Mo10 O42 2.279(7) . ?
Mo11 O47 1.678(8) . ?
Mo11 O49 1.693(9) . ?
Mo11 O46 1.865(8) . ?
Mo11 O50 1.920(8) . ?
Mo11 O48 2.241(11) . ?
Mo11 O51 2.299(7) . ?
Mo12 O53 1.667(8) . ?
Mo12 O52 1.676(9) . ?
Mo12 O32 1.874(9) . ?
Mo12 O50 1.904(8) . ?
Mo12 O54 2.248(9) . ?
Mo12 O51 2.306(7) . ?
P1 O15 1.493(7) . ?
P1 O24 1.500(7) . ?
P1 O6 1.514(7) . ?
P2 O51 1.496(8) . ?
P2 O42 1.507(8) . ?
P2 O33 1.519(8) . ?
O3 C1 1.245(15) . ?
O9 C1 1.211(15) . ?
O13 C7 1.211(15) . ?
O18 C7 1.240(15) . ?
O22 C13 1.282(15) . ?
O27 C13 1.225(14) . ?
O29 C12 1.278(17) . ?
O35 C12 1.203(16) . ?
O39 C6 1.215(15) . ?
O44 C6 1.238(16) . ?
O48 C18 1.27(2) . ?
O54 C18 1.145(19) . ?
C1 C2 1.500(9) . ?
C2 C3 1.489(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.517(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.488(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.497(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C8 1.486(9) . ?
C8 C9 1.488(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.512(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.490(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.512(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.507(9) . ?
C14 C15 1.472(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.489(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.445(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.491(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O15W O20W 1.65(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
O1 Mo1 O2 104.6(5) . . ?
O1 Mo1 O5 102.7(4) . . ?
O2 Mo1 O5 98.5(4) . . ?
O1 Mo1 O4 97.0(4) . . ?
O2 Mo1 O4 98.2(4) . . ?
O5 Mo1 O4 150.0(3) . . ?
O1 Mo1 O6 163.8(4) . . ?
O2 Mo1 O6 89.5(3) . . ?
O5 Mo1 O6 82.9(3) . . ?
O4 Mo1 O6 72.5(3) . . ?
O1 Mo1 O3 87.3(4) . . ?
O2 Mo1 O3 168.2(4) . . ?
O5 Mo1 O3 78.5(3) . . ?
O4 Mo1 O3 80.0(3) . . ?
O6 Mo1 O3 78.8(3) . . ?
O7 Mo2 O8 103.4(4) . . ?
O7 Mo2 O10 103.8(4) . . ?
O8 Mo2 O10 97.8(4) . . ?
O7 Mo2 O4 98.9(4) . . ?
O8 Mo2 O4 96.7(4) . . ?
O10 Mo2 O4 149.4(3) . . ?
O7 Mo2 O9 87.6(4) . . ?
O8 Mo2 O9 168.9(4) . . ?
O10 Mo2 O9 78.6(3) . . ?
O4 Mo2 O9 82.0(3) . . ?
O7 Mo2 O6 164.6(4) . . ?
O8 Mo2 O6 90.1(3) . . ?
O10 Mo2 O6 81.3(3) . . ?
O4 Mo2 O6 71.8(3) . . ?
O9 Mo2 O6 79.0(3) . . ?
O12 Mo3 O11 103.7(5) . . ?
O12 Mo3 O10 96.9(4) . . ?
O11 Mo3 O10 102.8(4) . . ?
O12 Mo3 O14 97.5(4) . . ?
O11 Mo3 O14 99.4(4) . . ?
O10 Mo3 O14 149.8(3) . . ?
O12 Mo3 O13 169.4(4) . . ?
O11 Mo3 O13 86.7(4) . . ?
O10 Mo3 O13 78.9(3) . . ?
O14 Mo3 O13 82.2(3) . . ?
O12 Mo3 O15 91.0(3) . . ?
O11 Mo3 O15 163.7(4) . . ?
O10 Mo3 O15 81.8(3) . . ?
O14 Mo3 O15 71.5(3) . . ?
O13 Mo3 O15 78.8(3) . . ?
O16 Mo4 O17 104.3(5) . . ?
O16 Mo4 O19 100.9(4) . . ?
O17 Mo4 O19 97.4(4) . . ?
O16 Mo4 O14 100.1(4) . . ?
O17 Mo4 O14 97.1(4) . . ?
O19 Mo4 O14 150.6(3) . . ?
O16 Mo4 O18 86.8(4) . . ?
O17 Mo4 O18 168.8(4) . . ?
O19 Mo4 O18 78.5(3) . . ?
O14 Mo4 O18 82.4(3) . . ?
O16 Mo4 O15 164.9(4) . . ?
O17 Mo4 O15 90.0(3) . . ?
O19 Mo4 O15 82.0(3) . . ?
O14 Mo4 O15 72.6(3) . . ?
O18 Mo4 O15 79.2(3) . . ?
O21 Mo5 O20 102.6(4) . . ?
O21 Mo5 O19 99.2(4) . . ?
O20 Mo5 O19 101.4(4) . . ?
O21 Mo5 O23 97.0(4) . . ?
O20 Mo5 O23 100.3(4) . . ?
O19 Mo5 O23 149.4(3) . . ?
O21 Mo5 O22 167.8(4) . . ?
O20 Mo5 O22 89.6(4) . . ?
O19 Mo5 O22 78.3(3) . . ?
O23 Mo5 O22 80.4(3) . . ?
O21 Mo5 O24 87.7(3) . . ?
O20 Mo5 O24 168.4(4) . . ?
O19 Mo5 O24 81.9(3) . . ?
O23 Mo5 O24 72.9(3) . . ?
O22 Mo5 O24 80.2(3) . . ?
O26 Mo6 O25 102.8(4) . . ?
O26 Mo6 O5 99.5(4) . . ?
O25 Mo6 O5 102.0(4) . . ?
O26 Mo6 O23 97.4(4) . . ?
O25 Mo6 O23 100.4(4) . . ?
O5 Mo6 O23 148.1(3) . . ?
O26 Mo6 O27 169.5(3) . . ?
O25 Mo6 O27 87.7(4) . . ?
O5 Mo6 O27 78.2(3) . . ?
O23 Mo6 O27 80.3(3) . . ?
O26 Mo6 O24 90.5(3) . . ?
O25 Mo6 O24 165.6(3) . . ?
O5 Mo6 O24 80.8(3) . . ?
O23 Mo6 O24 72.1(3) . . ?
O27 Mo6 O24 79.0(3) . . ?
O28 Mo7 O30 104.4(5) . . ?
O28 Mo7 O31 97.4(4) . . ?
O30 Mo7 O31 98.4(4) . . ?
O28 Mo7 O32 102.4(4) . . ?
O30 Mo7 O32 99.0(4) . . ?
O31 Mo7 O32 149.4(3) . . ?
O28 Mo7 O33 164.0(4) . . ?
O30 Mo7 O33 89.4(4) . . ?
O31 Mo7 O33 72.3(3) . . ?
O32 Mo7 O33 82.9(3) . . ?
O28 Mo7 O29 87.0(5) . . ?
O30 Mo7 O29 168.5(4) . . ?
O31 Mo7 O29 80.4(4) . . ?
O32 Mo7 O29 77.6(4) . . ?
O33 Mo7 O29 79.4(3) . . ?
O34 Mo8 O36 103.2(4) . . ?
O34 Mo8 O37 103.0(4) . . ?
O36 Mo8 O37 97.3(4) . . ?
O34 Mo8 O31 99.4(4) . . ?
O36 Mo8 O31 97.7(4) . . ?
O37 Mo8 O31 149.3(3) . . ?
O34 Mo8 O35 88.5(4) . . ?
O36 Mo8 O35 168.3(4) . . ?
O37 Mo8 O35 78.7(3) . . ?
O31 Mo8 O35 81.2(3) . . ?
O34 Mo8 O33 164.6(4) . . ?
O36 Mo8 O33 90.1(3) . . ?
O37 Mo8 O33 82.7(3) . . ?
O31 Mo8 O33 70.6(3) . . ?
O35 Mo8 O33 78.6(3) . . ?
O38 Mo9 O40 102.7(5) . . ?
O38 Mo9 O37 101.6(4) . . ?
O40 Mo9 O37 96.8(4) . . ?
O38 Mo9 O41 99.5(4) . . ?
O40 Mo9 O41 98.9(4) . . ?
O37 Mo9 O41 150.2(3) . . ?
O38 Mo9 O39 88.2(4) . . ?
O40 Mo9 O39 169.0(4) . . ?
O37 Mo9 O39 79.1(3) . . ?
O41 Mo9 O39 80.8(3) . . ?
O38 Mo9 O42 164.4(4) . . ?
O40 Mo9 O42 91.3(3) . . ?
O37 Mo9 O42 83.1(3) . . ?
O41 Mo9 O42 71.3(3) . . ?
O39 Mo9 O42 78.1(3) . . ?
O45 Mo10 O43 103.8(4) . . ?
O45 Mo10 O46 97.4(4) . . ?
O43 Mo10 O46 100.9(4) . . ?
O45 Mo10 O41 98.2(4) . . ?
O43 Mo10 O41 100.4(4) . . ?
O46 Mo10 O41 149.6(3) . . ?
O45 Mo10 O44 169.5(4) . . ?
O43 Mo10 O44 86.5(4) . . ?
O46 Mo10 O44 78.3(3) . . ?
O41 Mo10 O44 81.6(4) . . ?
O45 Mo10 O42 90.7(3) . . ?
O43 Mo10 O42 164.7(4) . . ?
O46 Mo10 O42 81.8(3) . . ?
O41 Mo10 O42 72.1(3) . . ?
O44 Mo10 O42 79.3(3) . . ?
O47 Mo11 O49 102.4(5) . . ?
O47 Mo11 O46 102.2(4) . . ?
O49 Mo11 O46 100.1(4) . . ?
O47 Mo11 O50 99.0(4) . . ?
O49 Mo11 O50 98.1(4) . . ?
O46 Mo11 O50 148.3(4) . . ?
O47 Mo11 O48 89.0(5) . . ?
O49 Mo11 O48 168.5(4) . . ?
O46 Mo11 O48 78.1(3) . . ?
O50 Mo11 O48 78.9(4) . . ?
O47 Mo11 O51 167.9(4) . . ?
O49 Mo11 O51 87.9(3) . . ?
O46 Mo11 O51 81.8(3) . . ?
O50 Mo11 O51 73.1(3) . . ?
O48 Mo11 O51 80.6(3) . . ?
O53 Mo12 O52 103.6(4) . . ?
O53 Mo12 O32 99.1(4) . . ?
O52 Mo12 O32 101.6(4) . . ?
O53 Mo12 O50 97.9(4) . . ?
O52 Mo12 O50 98.9(4) . . ?
O32 Mo12 O50 149.4(4) . . ?
O53 Mo12 O54 169.2(4) . . ?
O52 Mo12 O54 87.3(4) . . ?
O32 Mo12 O54 78.9(4) . . ?
O50 Mo12 O54 79.6(4) . . ?
O53 Mo12 O51 90.6(3) . . ?
O52 Mo12 O51 164.7(4) . . ?
O32 Mo12 O51 81.4(3) . . ?
O50 Mo12 O51 73.2(3) . . ?
O54 Mo12 O51 78.6(3) . . ?
O15 P1 O24 111.5(4) . . ?
O15 P1 O6 110.8(5) . . ?
O24 P1 O6 112.1(4) . . ?
O51 P2 O42 111.5(4) . . ?
O51 P2 O33 112.2(4) . . ?
O42 P2 O33 111.0(5) . . ?
C1 O3 Mo1 130.6(8) . . ?
Mo2 O4 Mo1 121.6(4) . . ?
Mo6 O5 Mo1 143.3(4) . . ?
P1 O6 Mo1 129.5(4) . . ?
P1 O6 Mo2 131.4(4) . . ?
Mo1 O6 Mo2 93.7(3) . . ?
C1 O9 Mo2 131.5(8) . . ?
Mo3 O10 Mo2 143.8(4) . . ?
C7 O13 Mo3 131.7(8) . . ?
Mo4 O14 Mo3 122.6(4) . . ?
P1 O15 Mo4 130.7(4) . . ?
P1 O15 Mo3 130.3(4) . . ?
Mo4 O15 Mo3 92.6(3) . . ?
C7 O18 Mo4 131.1(8) . . ?
Mo4 O19 Mo5 144.3(4) . . ?
C13 O22 Mo5 130.7(8) . . ?
Mo5 O23 Mo6 122.4(4) . . ?
P1 O24 Mo5 129.8(4) . . ?
P1 O24 Mo6 130.2(4) . . ?
Mo5 O24 Mo6 92.3(3) . . ?
C13 O27 Mo6 131.0(8) . . ?
C12 O29 Mo7 129.2(9) . . ?
Mo7 O31 Mo8 123.0(4) . . ?
Mo12 O32 Mo7 142.2(5) . . ?
P2 O33 Mo7 129.5(4) . . ?
P2 O33 Mo8 131.2(4) . . ?
Mo7 O33 Mo8 93.8(3) . . ?
C12 O35 Mo8 133.6(9) . . ?
Mo9 O37 Mo8 143.5(4) . . ?
C6 O39 Mo9 132.1(8) . . ?
Mo9 O41 Mo10 123.5(4) . . ?
P2 O42 Mo10 130.6(5) . . ?
P2 O42 Mo9 130.3(5) . . ?
Mo10 O42 Mo9 92.7(3) . . ?
C6 O44 Mo10 130.9(8) . . ?
Mo11 O46 Mo10 143.8(4) . . ?
C18 O48 Mo11 128.6(10) . . ?
Mo12 O50 Mo11 121.0(4) . . ?
P2 O51 Mo11 130.1(4) . . ?
P2 O51 Mo12 129.7(4) . . ?
Mo11 O51 Mo12 92.6(3) . . ?
C18 O54 Mo12 131.9(12) . . ?
O9 C1 O3 127.1(11) . . ?
O9 C1 C2 114.7(14) . . ?
O3 C1 C2 118.1(14) . . ?
C3 C2 C1 118.0(14) . . ?
C3 C2 H2A 107.8 . . ?
C1 C2 H2A 107.8 . . ?
C3 C2 H2B 107.8 . . ?
C1 C2 H2B 107.8 . . ?
H2A C2 H2B 107.1 . . ?
C2 C3 C4 111.9(12) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 112.5(12) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 114.6(11) . . ?
C4 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
O39 C6 O44 126.2(11) . . ?
O39 C6 C5 118.0(15) . . ?
O44 C6 C5 115.7(14) . . ?
O13 C7 O18 126.5(11) . . ?
O13 C7 C8 117.4(13) . . ?
O18 C7 C8 116.1(13) . . ?
C7 C8 C9 112.4(11) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 113.8(12) . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 110.8(13) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 118.5(15) . . ?
C10 C11 H11A 107.7 . . ?
C12 C11 H11A 107.7 . . ?
C10 C11 H11B 107.7 . . ?
C12 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
O35 C12 O29 125.8(12) . . ?
O35 C12 C11 115.1(15) . . ?
O29 C12 C11 119.1(15) . . ?
O27 C13 O22 126.2(11) . . ?
O27 C13 C14 122.4(14) . . ?
O22 C13 C14 111.3(13) . . ?
C15 C14 C13 114.0(12) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 109.3(12) . . ?
C14 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C17 C16 C15 119.0(13) . . ?
C17 C16 H16A 107.6 . . ?
C15 C16 H16A 107.6 . . ?
C17 C16 H16B 107.6 . . ?
C15 C16 H16B 107.6 . . ?
H16A C16 H16B 107.0 . . ?
C16 C17 C18 116.9(15) . . ?
C16 C17 H17A 108.1 . . ?
C18 C17 H17A 108.1 . . ?
C16 C17 H17B 108.1 . . ?
C18 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
O54 C18 O48 129.0(15) . . ?
O54 C18 C17 128.1(19) . . ?
O48 C18 C17 102.8(16) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.181
_database_code_depnum_ccdc_archive 'CCDC 951528'
