data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Sebastien Floquet'
_publ_contact_author_email       SEBASTIEN.FLOQUET@CHIMIE.UVSQ.FR

_publ_section_title              
;
Tuning the thermodynamic stability of oxothiomolybdenum
wheels: crystal structures, studies in solution and DFT calculations
;
loop_
_publ_author_name
'Sebastien Floquet'
'M Benard'
'Emmanuel Cadot'
'Ali Kachmar'
'Jean-Francois Lemonnier'
'Jerome Marrot'
;
M.-M.Rohmer
;

# Attachment 'Floquet_Rohmer_revised_cif.txt'

data_1
_database_code_depnum_ccdc_archive 'CCDC 676355'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H60 Mo12 O50 Rb2 S12'
_chemical_formula_weight         2639.48

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Rb Rb -0.9393 2.9676 '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                   11.5600(2)
_cell_length_b                   25.6411(5)
_cell_length_c                   12.1026(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1200(10)
_cell_angle_gamma                90.00
_cell_volume                     3584.89(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9066
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      29.99

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2532
_exptl_absorpt_coefficient_mu    3.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4492
_exptl_absorpt_correction_T_max  0.6577
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'

_exptl_special_details           
;
'Blessing, Acta Cryst. (1995) A51, 33-38'
;

_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 512x512
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            108572
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         30.04
_reflns_number_total             10705
_reflns_number_gt                8778
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+22.8109P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10705
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1514
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_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
Rb Rb 1.23195(12) 0.44214(4) 0.58433(13) 0.1144(6) Uani 1 1 d . . .
Mo1 Mo 1.03822(4) 0.315907(18) 0.46070(4) 0.02777(10) Uani 1 1 d . . .
Mo2 Mo 0.96553(4) 0.409025(19) 0.35497(4) 0.03004(11) Uani 1 1 d . . .
Mo3 Mo 0.81618(4) 0.467461(19) 0.14915(4) 0.03173(11) Uani 1 1 d . . .
Mo4 Mo 0.67192(4) 0.45464(2) -0.04165(4) 0.03389(12) Uani 1 1 d . . .
Mo5 Mo 0.52072(4) 0.39373(2) -0.24544(4) 0.03238(11) Uani 1 1 d . . .
Mo6 Mo 0.42407(4) 0.31365(2) -0.37950(4) 0.03043(11) Uani 1 1 d . . .
S1 S 0.86089(14) 0.35739(8) 0.47230(15) 0.0485(4) Uani 1 1 d . . .
S2 S 1.12307(14) 0.35761(7) 0.31426(14) 0.0423(3) Uani 1 1 d . . .
S3 S 0.62221(12) 0.44563(7) 0.13935(13) 0.0418(3) Uani 1 1 d . . .
S4 S 0.87132(12) 0.44685(7) -0.02716(13) 0.0398(3) Uani 1 1 d . . .
S5 S 0.34789(12) 0.35023(6) -0.22228(13) 0.0371(3) Uani 1 1 d . . .
S6 S 0.61180(13) 0.34597(8) -0.37905(14) 0.0440(4) Uani 1 1 d . . .
O1 O 1.1109(4) 0.33993(19) 0.5713(4) 0.0418(10) Uani 1 1 d . . .
O2 O 1.0268(5) 0.4522(2) 0.4429(4) 0.0512(12) Uani 1 1 d . . .
O3 O 0.8179(5) 0.53282(19) 0.1542(4) 0.0502(12) Uani 1 1 d . . .
O4 O 0.6458(4) 0.5167(2) -0.0768(5) 0.0554(13) Uani 1 1 d . . .
O5 O 0.4775(5) 0.4476(2) -0.3136(4) 0.0504(12) Uani 1 1 d . . .
O6 O 0.3607(4) 0.3483(2) -0.4823(4) 0.0476(11) Uani 1 1 d . . .
O7 O 0.9635(6) 0.2500 0.5251(5) 0.0383(13) Uani 1 2 d S . .
O8 O 1.1293(5) 0.2500 0.4187(5) 0.0333(11) Uani 1 2 d S . .
O9 O 0.8118(4) 0.45011(17) 0.3163(3) 0.0368(9) Uani 1 1 d . . .
O10 O 0.9836(3) 0.44946(17) 0.2055(4) 0.0373(9) Uani 1 1 d . . .
O11 O 0.5197(4) 0.4151(2) -0.0798(4) 0.0439(10) Uani 1 1 d . . .
O12 O 0.6860(4) 0.4137(2) -0.1870(4) 0.0527(13) Uani 1 1 d . . .
O13 O 0.3153(5) 0.2500 -0.3626(5) 0.0320(11) Uani 1 2 d S . .
O14 O 0.4815(5) 0.2500 -0.4706(5) 0.0353(12) Uani 1 2 d S . .
O15 O 0.9329(7) 0.2821(3) 0.3089(7) 0.0347(17) Uani 0.50 1 d P . .
O16A O 0.8743(9) 0.3559(5) 0.2256(9) 0.037(2) Uani 0.50 1 d P . .
O16B O 0.8479(10) 0.3708(4) 0.1908(11) 0.040(2) Uani 0.50 1 d P . .
O17 O 0.5896(8) 0.1800(4) -0.1446(7) 0.094(2) Uani 1 1 d . . .
O18 O 0.5124(5) 0.2500 -0.2531(5) 0.0483(18) Uani 1 2 d S . .
C1 C 0.8792(8) 0.3071(4) 0.2344(8) 0.028(2) Uani 0.50 1 d P . .
C2 C 0.8201(11) 0.2752(5) 0.1472(9) 0.040(3) Uani 0.50 1 d P . .
H2 H 0.8333 0.2395 0.1504 0.047 Uiso 0.50 1 calc PR . .
C3 C 0.7517(12) 0.2917(5) 0.0666(10) 0.042(3) Uani 0.50 1 d P . .
H3 H 0.7366 0.3270 0.0560 0.050 Uiso 0.50 1 calc PR . .
C4 C 0.6973(9) 0.2500 -0.0100(8) 0.048(2) Uani 1 2 d S . .
H4 H 0.7147 0.2148 -0.0004 0.058 Uiso 0.50 1 calc PR . .
C5 C 0.6234(11) 0.2661(5) -0.0916(11) 0.041(3) Uani 0.50 1 d P . .
H5 H 0.6053 0.3013 -0.0992 0.049 Uiso 0.50 1 calc PR . .
C6 C 0.5714(9) 0.2273(5) -0.1693(9) 0.0299(19) Uani 0.50 1 d P . .
O1W O 0.1406(5) 0.4093(2) 0.0581(5) 0.0586(14) Uani 1 1 d . . .
O2W O 0.8116(8) 0.2500 0.6867(8) 0.069(2) Uani 1 2 d S . .
O3W O 0.3181(10) 0.2500 0.0010(11) 0.100(4) Uani 1 2 d S . .
O4W O 0.1523(11) 0.2500 0.7933(12) 0.104(4) Uani 1 2 d S . .
O5W O 0.3348(8) 0.2500 0.3207(9) 0.104(4) Uani 1 2 d S . .
O6W O 0.3722(8) 0.3649(4) 0.0621(8) 0.077(3) Uani 0.75 1 d P . .
O7W O 0.1076(10) 0.2500 0.1077(10) 0.125(6) Uani 1 2 d S . .
O8W O 0.6738(10) 0.2500 0.4060(12) 0.138(6) Uani 1 2 d S . .
O9W O 1.3876(7) 0.5675(6) 0.5833(8) 0.156(6) Uani 1 1 d . . .
O10W O -0.0158(10) 0.1747(4) 1.0398(9) 0.053(2) Uani 0.50 1 d P . .
O11W O 0.6493(10) 0.1786(5) 0.2543(12) 0.071(4) Uani 0.50 1 d P . .
O12W O 0.0648(19) 0.5588(6) 0.3076(10) 0.103(6) Uani 0.50 1 d P . .
O13W O 0.1313(10) 0.6495(6) 0.2304(13) 0.081(4) Uani 0.50 1 d P . .
O14W O 1.6118(11) 0.5561(7) 0.6689(13) 0.095(6) Uani 0.50 1 d P . .
O15W O 0.0438(16) 0.1742(7) 0.9308(18) 0.111(7) Uani 0.50 1 d P . .
O16W O -0.040(2) 0.1782(9) 0.8028(18) 0.127(7) Uani 0.50 1 d P . .
O17W O 0.440(2) 0.1557(15) 0.2757(17) 0.100(13) Uani 0.25 1 d P . .
O18W O 0.490(2) 0.3172(9) 0.071(2) 0.058(5) Uani 0.25 1 d P . .
O19W O 1.730(2) 0.4895(13) 0.580(2) 0.081(9) Uani 0.25 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rb 0.1344(10) 0.0442(5) 0.1566(12) -0.0254(6) -0.1028(10) 0.0227(5)
Mo1 0.0272(2) 0.0282(2) 0.0276(2) 0.00001(15) -0.00326(15) -0.00009(16)
Mo2 0.0289(2) 0.0312(2) 0.0296(2) 0.00229(16) -0.00589(16) 0.00206(16)
Mo3 0.0281(2) 0.0329(2) 0.0336(2) 0.00421(17) -0.00555(17) 0.00069(17)
Mo4 0.0269(2) 0.0398(3) 0.0343(2) 0.00571(19) -0.00742(17) -0.00079(18)
Mo5 0.0287(2) 0.0366(2) 0.0314(2) 0.00545(18) -0.00584(17) -0.00606(18)
Mo6 0.0267(2) 0.0376(2) 0.0267(2) 0.00290(17) -0.00351(16) -0.00209(17)
S1 0.0340(7) 0.0610(10) 0.0511(9) 0.0233(8) 0.0103(6) 0.0127(7)
S2 0.0365(7) 0.0479(9) 0.0429(8) 0.0144(7) 0.0069(6) 0.0096(6)
S3 0.0268(6) 0.0609(10) 0.0376(7) 0.0040(7) -0.0019(5) 0.0014(6)
S4 0.0275(6) 0.0570(9) 0.0345(7) 0.0047(6) -0.0032(5) -0.0022(6)
S5 0.0284(6) 0.0410(7) 0.0420(7) -0.0068(6) 0.0028(5) -0.0056(5)
S6 0.0310(7) 0.0596(10) 0.0415(8) -0.0013(7) 0.0033(6) -0.0084(6)
O1 0.044(2) 0.045(2) 0.035(2) -0.0020(18) -0.0137(17) -0.0003(19)
O2 0.052(3) 0.044(3) 0.056(3) -0.015(2) -0.015(2) 0.005(2)
O3 0.057(3) 0.036(2) 0.057(3) 0.003(2) -0.008(2) 0.002(2)
O4 0.044(3) 0.049(3) 0.072(4) 0.021(3) -0.014(2) 0.004(2)
O5 0.055(3) 0.042(3) 0.053(3) 0.015(2) -0.014(2) -0.011(2)
O6 0.045(2) 0.054(3) 0.043(2) 0.009(2) -0.0115(19) -0.003(2)
O7 0.045(3) 0.032(3) 0.039(3) 0.000 0.012(3) 0.000
O8 0.030(3) 0.032(3) 0.039(3) 0.000 0.004(2) 0.000
O9 0.034(2) 0.040(2) 0.035(2) 0.0036(17) -0.0005(16) 0.0080(17)
O10 0.0296(18) 0.042(2) 0.040(2) 0.0132(18) -0.0025(16) 0.0007(16)
O11 0.031(2) 0.062(3) 0.039(2) -0.006(2) -0.0016(16) -0.0066(19)
O12 0.031(2) 0.087(4) 0.040(2) -0.012(2) -0.0012(18) -0.005(2)
O13 0.027(2) 0.037(3) 0.032(3) 0.000 -0.003(2) 0.000
O14 0.033(3) 0.048(3) 0.025(2) 0.000 0.001(2) 0.000
O15 0.030(4) 0.040(4) 0.034(4) -0.010(3) 0.000(3) -0.006(3)
O16A 0.033(5) 0.039(6) 0.037(5) -0.004(4) -0.007(4) -0.003(4)
O16B 0.034(5) 0.032(5) 0.055(7) 0.003(4) 0.008(5) -0.001(4)
O17 0.097(6) 0.095(6) 0.090(5) -0.011(5) -0.017(4) -0.012(5)
O18 0.025(3) 0.096(6) 0.023(3) 0.000 -0.003(2) 0.000
C1 0.022(4) 0.035(5) 0.028(5) -0.011(4) -0.001(3) -0.002(4)
C2 0.047(6) 0.036(6) 0.034(6) -0.015(5) -0.010(5) 0.001(5)
C3 0.052(7) 0.039(6) 0.034(6) -0.004(5) -0.015(5) -0.005(5)
C4 0.043(5) 0.062(6) 0.039(5) 0.000 -0.014(4) 0.000
C5 0.049(7) 0.031(5) 0.042(6) -0.004(4) -0.015(5) -0.006(4)
C6 0.025(4) 0.039(5) 0.026(5) -0.002(4) -0.002(3) -0.001(4)
O1W 0.049(3) 0.061(3) 0.065(3) 0.015(3) 0.003(2) -0.005(2)
O2W 0.060(5) 0.079(6) 0.070(6) 0.000 0.022(4) 0.000
O3W 0.072(7) 0.136(11) 0.092(8) 0.000 0.013(6) 0.000
O4W 0.105(8) 0.070(7) 0.143(11) 0.000 0.076(8) 0.000
O5W 0.045(5) 0.197(14) 0.069(6) 0.000 0.006(4) 0.000
O6W 0.061(5) 0.095(7) 0.076(6) 0.014(5) 0.010(4) -0.014(5)
O7W 0.064(6) 0.241(19) 0.071(7) 0.000 0.008(5) 0.000
O8W 0.066(7) 0.238(19) 0.112(11) 0.000 0.049(7) 0.000
O9W 0.062(4) 0.293(16) 0.113(7) 0.127(9) 0.021(4) 0.039(7)
O10W 0.058(6) 0.049(6) 0.052(6) 0.007(5) 0.013(5) 0.002(5)
O11W 0.044(6) 0.069(8) 0.099(10) -0.028(7) -0.002(6) 0.015(5)
O12W 0.192(18) 0.075(9) 0.039(6) -0.030(6) -0.034(8) 0.018(10)
O13W 0.043(6) 0.102(11) 0.097(10) -0.044(9) -0.008(6) 0.013(7)
O14W 0.053(7) 0.139(14) 0.094(10) 0.071(10) 0.001(7) -0.015(8)
O15W 0.098(12) 0.076(10) 0.154(17) 0.033(11) -0.051(12) -0.028(9)
O16W 0.129(17) 0.134(18) 0.118(16) 0.030(14) 0.006(13) -0.010(14)
O17W 0.073(16) 0.20(3) 0.031(10) -0.014(15) 0.016(10) 0.09(2)
O18W 0.060(13) 0.055(13) 0.059(13) -0.013(10) 0.011(10) -0.010(10)
O19W 0.076(17) 0.11(2) 0.058(14) 0.011(14) -0.006(12) -0.051(16)

_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
Rb O19W 2.70(3) 3_866 ?
Rb O2 2.885(5) . ?
Rb O6 2.956(6) 1_656 ?
Rb O1 2.973(5) . ?
Rb O5 3.057(5) 1_656 ?
Rb O9 3.063(5) 3_766 ?
Rb O3 3.301(6) 3_766 ?
Rb S5 3.549(2) 1_656 ?
Rb O14W 3.615(15) 3_866 ?
Rb Mo6 3.9885(11) 1_656 ?
Rb Mo3 4.0272(15) 3_766 ?
Rb Mo5 4.0522(11) 1_656 ?
Mo1 O1 1.671(4) . ?
Mo1 O7 2.064(3) . ?
Mo1 O8 2.064(3) . ?
Mo1 S1 2.3183(16) . ?
Mo1 S2 2.3185(16) . ?
Mo1 O15 2.333(8) . ?
Mo1 Mo2 2.8222(6) . ?
Mo2 O2 1.675(5) . ?
Mo2 O10 2.102(4) . ?
Mo2 O9 2.103(4) . ?
Mo2 O16A 2.301(10) . ?
Mo2 S1 2.3151(17) . ?
Mo2 S2 2.3160(16) . ?
Mo3 O3 1.677(5) . ?
Mo3 O9 2.073(4) . ?
Mo3 O10 2.080(4) . ?
Mo3 S3 2.3100(16) . ?
Mo3 S4 2.3106(17) . ?
Mo3 Mo4 2.8172(7) . ?
Mo3 Rb 4.0272(15) 3_766 ?
Mo4 O4 1.671(5) . ?
Mo4 O12 2.060(5) . ?
Mo4 O11 2.068(4) . ?
Mo4 S3 2.2968(17) . ?
Mo4 S4 2.3139(15) . ?
Mo5 O5 1.675(5) . ?
Mo5 O12 2.077(5) . ?
Mo5 O11 2.078(5) . ?
Mo5 S6 2.3128(18) . ?
Mo5 S5 2.3141(15) . ?
Mo5 O17 2.371(8) 4_565 ?
Mo5 Mo6 2.8217(7) . ?
Mo5 Rb 4.0521(11) 1_454 ?
Mo6 O6 1.676(5) . ?
Mo6 O13 2.075(3) . ?
Mo6 O14 2.091(3) . ?
Mo6 S6 2.3228(16) . ?
Mo6 S5 2.3238(16) . ?
Mo6 O18 2.435(4) . ?
Mo6 Rb 3.9883(11) 1_454 ?
S5 Rb 3.549(2) 1_454 ?
O3 Rb 3.301(6) 3_766 ?
O5 Rb 3.057(5) 1_454 ?
O6 Rb 2.956(6) 1_454 ?
O7 Mo1 2.064(3) 4_565 ?
O8 Mo1 2.064(3) 4_565 ?
O9 Rb 3.063(5) 3_766 ?
O13 Mo6 2.075(3) 4_565 ?
O14 Mo6 2.091(3) 4_565 ?
O15 C1 1.252(14) . ?
O15 O15 1.648(17) 4_565 ?
O16A O16B 0.638(11) . ?
O16A C1 1.258(16) . ?
O16B C1 1.751(16) . ?
O17 C6 1.265(14) . ?
O17 C5 1.567(15) 4_565 ?
O17 Mo5 2.371(8) 4_565 ?
O18 C6 1.335(11) 4_565 ?
O18 C6 1.335(11) . ?
O18 Mo6 2.435(4) 4_565 ?
C1 C2 1.481(14) . ?
C2 C3 1.303(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.534(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.347(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.482(15) . ?
C5 H5 0.9300 . ?
C6 C5 1.110(16) 4_565 ?
C6 C6 1.16(2) 4_565 ?
O10W O15W 1.51(2) . ?
O13W O16W 1.33(3) 2_556 ?
O14W Rb 3.615(15) 3_866 ?
O15W O16W 1.80(3) . ?
O16W O13W 1.33(3) 2_546 ?
O19W Rb 2.70(3) 3_866 ?

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
O19W Rb O2 69.9(6) 3_866 . ?
O19W Rb O6 103.2(8) 3_866 1_656 ?
O2 Rb O6 108.79(14) . 1_656 ?
O19W Rb O1 128.4(6) 3_866 . ?
O2 Rb O1 70.86(14) . . ?
O6 Rb O1 60.60(14) 1_656 . ?
O19W Rb O5 95.5(6) 3_866 1_656 ?
O2 Rb O5 165.15(16) . 1_656 ?
O6 Rb O5 71.21(14) 1_656 1_656 ?
O1 Rb O5 119.34(13) . 1_656 ?
O19W Rb O9 74.9(7) 3_866 3_766 ?
O2 Rb O9 90.47(13) . 3_766 ?
O6 Rb O9 158.94(13) 1_656 3_766 ?
O1 Rb O9 137.04(14) . 3_766 ?
O5 Rb O9 87.98(13) 1_656 3_766 ?
O19W Rb O3 128.3(7) 3_866 3_766 ?
O2 Rb O3 112.50(15) . 3_766 ?
O6 Rb O3 121.83(13) 1_656 3_766 ?
O1 Rb O3 97.12(14) . 3_766 ?
O5 Rb O3 78.23(14) 1_656 3_766 ?
O9 Rb O3 53.89(12) 3_766 3_766 ?
O19W Rb S5 148.2(7) 3_866 1_656 ?
O2 Rb S5 137.13(12) . 1_656 ?
O6 Rb S5 57.18(10) 1_656 1_656 ?
O1 Rb S5 67.37(9) . 1_656 ?
O5 Rb S5 56.03(9) 1_656 1_656 ?
O9 Rb S5 113.82(9) 3_766 1_656 ?
O3 Rb S5 64.65(9) 3_766 1_656 ?
O19W Rb O14W 42.8(8) 3_866 3_866 ?
O2 Rb O14W 85.5(2) . 3_866 ?
O6 Rb O14W 60.4(3) 1_656 3_866 ?
O1 Rb O14W 102.4(3) . 3_866 ?
O5 Rb O14W 81.7(3) 1_656 3_866 ?
O9 Rb O14W 114.6(3) 3_766 3_866 ?
O3 Rb O14W 157.1(3) 3_766 3_866 ?
S5 Rb O14W 112.3(2) 1_656 3_866 ?
O19W Rb Mo6 120.8(8) 3_866 1_656 ?
O2 Rb Mo6 125.54(10) . 1_656 ?
O6 Rb Mo6 22.17(9) 1_656 1_656 ?
O1 Rb Mo6 62.40(9) . 1_656 ?
O5 Rb Mo6 59.22(10) 1_656 1_656 ?
O9 Rb Mo6 143.27(8) 3_766 1_656 ?
O3 Rb Mo6 99.89(9) 3_766 1_656 ?
S5 Rb Mo6 35.31(3) 1_656 1_656 ?
O14W Rb Mo6 79.0(3) 3_866 1_656 ?
O19W Rb Mo3 104.4(7) 3_866 3_766 ?
O2 Rb Mo3 106.79(11) . 3_766 ?
O6 Rb Mo3 140.59(10) 1_656 3_766 ?
O1 Rb Mo3 118.12(11) . 3_766 ?
O5 Rb Mo3 78.69(11) 1_656 3_766 ?
O9 Rb Mo3 30.29(8) 3_766 3_766 ?
O3 Rb Mo3 23.93(9) 3_766 3_766 ?
S5 Rb Mo3 85.06(4) 1_656 3_766 ?
O14W Rb Mo3 139.5(3) 3_866 3_766 ?
Mo6 Rb Mo3 118.71(3) 1_656 3_766 ?
O19W Rb Mo5 114.9(6) 3_866 1_656 ?
O2 Rb Mo5 166.62(10) . 1_656 ?
O6 Rb Mo5 58.39(9) 1_656 1_656 ?
O1 Rb Mo5 97.72(9) . 1_656 ?
O5 Rb Mo5 22.06(9) 1_656 1_656 ?
O9 Rb Mo5 102.81(8) 3_766 1_656 ?
O3 Rb Mo5 75.04(9) 3_766 1_656 ?
S5 Rb Mo5 34.65(3) 1_656 1_656 ?
O14W Rb Mo5 90.4(2) 3_866 1_656 ?
Mo6 Rb Mo5 41.080(14) 1_656 1_656 ?
Mo3 Rb Mo5 84.53(2) 3_766 1_656 ?
O1 Mo1 O7 101.8(2) . . ?
O1 Mo1 O8 104.7(2) . . ?
O7 Mo1 O8 69.32(18) . . ?
O1 Mo1 S1 101.64(17) . . ?
O7 Mo1 S1 88.24(16) . . ?
O8 Mo1 S1 148.27(15) . . ?
O1 Mo1 S2 103.17(18) . . ?
O7 Mo1 S2 149.44(16) . . ?
O8 Mo1 S2 87.46(14) . . ?
S1 Mo1 S2 103.57(6) . . ?
O1 Mo1 O15 178.6(3) . . ?
O7 Mo1 O15 77.3(3) . . ?
O8 Mo1 O15 76.0(3) . . ?
S1 Mo1 O15 77.4(2) . . ?
S2 Mo1 O15 78.0(2) . . ?
O1 Mo1 Mo2 100.58(16) . . ?
O7 Mo1 Mo2 137.91(17) . . ?
O8 Mo1 Mo2 136.64(15) . . ?
S1 Mo1 Mo2 52.42(4) . . ?
S2 Mo1 Mo2 52.44(4) . . ?
O15 Mo1 Mo2 79.6(2) . . ?
O1 Mo1 Rb 35.06(17) . . ?
O7 Mo1 Rb 136.47(18) . . ?
O8 Mo1 Rb 116.78(14) . . ?
S1 Mo1 Rb 94.95(6) . . ?
S2 Mo1 Rb 71.36(6) . . ?
O15 Mo1 Rb 145.7(2) . . ?
Mo2 Mo1 Rb 69.750(19) . . ?
O2 Mo2 O10 99.6(2) . . ?
O2 Mo2 O9 98.3(2) . . ?
O10 Mo2 O9 70.82(16) . . ?
O2 Mo2 O16A 174.9(3) . . ?
O10 Mo2 O16A 76.4(3) . . ?
O9 Mo2 O16A 77.4(3) . . ?
O2 Mo2 S1 101.9(2) . . ?
O10 Mo2 S1 151.73(12) . . ?
O9 Mo2 S1 88.10(13) . . ?
O16A Mo2 S1 80.9(3) . . ?
O2 Mo2 S2 101.20(18) . . ?
O10 Mo2 S2 89.64(12) . . ?
O9 Mo2 S2 154.44(13) . . ?
O16A Mo2 S2 82.1(3) . . ?
S1 Mo2 S2 103.75(6) . . ?
O2 Mo2 Mo1 99.17(18) . . ?
O10 Mo2 Mo1 140.36(12) . . ?
O9 Mo2 Mo1 139.43(12) . . ?
O16A Mo2 Mo1 85.9(3) . . ?
S1 Mo2 Mo1 52.53(4) . . ?
S2 Mo2 Mo1 52.53(4) . . ?
O2 Mo2 Rb 32.34(17) . . ?
O10 Mo2 Rb 112.28(12) . . ?
O9 Mo2 Rb 130.18(13) . . ?
O16A Mo2 Rb 152.2(3) . . ?
S1 Mo2 Rb 95.64(6) . . ?
S2 Mo2 Rb 71.90(5) . . ?
Mo1 Mo2 Rb 70.684(19) . . ?
O3 Mo3 O9 100.4(2) . . ?
O3 Mo3 O10 101.5(2) . . ?
O9 Mo3 O10 71.83(16) . . ?
O3 Mo3 S3 104.73(19) . . ?
O9 Mo3 S3 86.54(13) . . ?
O10 Mo3 S3 148.51(12) . . ?
O3 Mo3 S4 104.99(19) . . ?
O9 Mo3 S4 150.37(13) . . ?
O10 Mo3 S4 88.11(13) . . ?
S3 Mo3 S4 101.40(6) . . ?
O3 Mo3 Mo4 98.76(18) . . ?
O9 Mo3 Mo4 137.70(12) . . ?
O10 Mo3 Mo4 139.32(13) . . ?
S3 Mo3 Mo4 52.09(4) . . ?
S4 Mo3 Mo4 52.52(4) . . ?
O3 Mo3 Rb 52.96(19) . 3_766 ?
O9 Mo3 Rb 48.17(12) . 3_766 ?
O10 Mo3 Rb 91.11(13) . 3_766 ?
S3 Mo3 Rb 91.03(5) . 3_766 ?
S4 Mo3 Rb 157.26(5) . 3_766 ?
Mo4 Mo3 Rb 128.94(2) . 3_766 ?
O4 Mo4 O12 106.7(3) . . ?
O4 Mo4 O11 105.4(2) . . ?
O12 Mo4 O11 69.69(18) . . ?
O4 Mo4 S3 106.8(2) . . ?
O12 Mo4 S3 142.53(18) . . ?
O11 Mo4 S3 85.58(13) . . ?
O4 Mo4 S4 105.75(18) . . ?
O12 Mo4 S4 84.87(13) . . ?
O11 Mo4 S4 144.23(15) . . ?
S3 Mo4 S4 101.70(6) . . ?
O4 Mo4 Mo3 101.2(2) . . ?
O12 Mo4 Mo3 134.12(14) . . ?
O11 Mo4 Mo3 135.50(13) . . ?
S3 Mo4 Mo3 52.51(4) . . ?
S4 Mo4 Mo3 52.42(4) . . ?
O5 Mo5 O12 102.6(2) . . ?
O5 Mo5 O11 104.2(2) . . ?
O12 Mo5 O11 69.18(18) . . ?
O5 Mo5 S6 103.1(2) . . ?
O12 Mo5 S6 86.08(15) . . ?
O11 Mo5 S6 146.37(14) . . ?
O5 Mo5 S5 102.35(18) . . ?
O12 Mo5 S5 149.89(16) . . ?
O11 Mo5 S5 88.53(13) . . ?
S6 Mo5 S5 104.30(6) . . ?
O5 Mo5 O17 177.1(3) . 4_565 ?
O12 Mo5 O17 74.6(3) . 4_565 ?
O11 Mo5 O17 74.2(3) . 4_565 ?
S6 Mo5 O17 77.6(2) . 4_565 ?
S5 Mo5 O17 80.1(2) . 4_565 ?
O5 Mo5 Mo6 102.25(18) . . ?
O12 Mo5 Mo6 135.64(16) . . ?
O11 Mo5 Mo6 136.88(14) . . ?
S6 Mo5 Mo6 52.67(4) . . ?
S5 Mo5 Mo6 52.68(4) . . ?
O17 Mo5 Mo6 80.5(2) 4_565 . ?
O5 Mo5 Rb 43.29(17) . 1_454 ?
O12 Mo5 Rb 145.87(18) . 1_454 ?
O11 Mo5 Rb 112.08(13) . 1_454 ?
S6 Mo5 Rb 101.22(5) . 1_454 ?
S5 Mo5 Rb 60.70(5) . 1_454 ?
O17 Mo5 Rb 139.5(2) 4_565 1_454 ?
Mo6 Mo5 Rb 68.247(19) . 1_454 ?
O6 Mo6 O13 103.9(2) . . ?
O6 Mo6 O14 99.3(2) . . ?
O13 Mo6 O14 69.12(18) . . ?
O6 Mo6 S6 101.25(18) . . ?
O13 Mo6 S6 148.20(13) . . ?
O14 Mo6 S6 87.98(15) . . ?
O6 Mo6 S5 103.01(19) . . ?
O13 Mo6 S5 89.27(15) . . ?
O14 Mo6 S5 152.12(13) . . ?
S6 Mo6 S5 103.67(6) . . ?
O6 Mo6 O18 169.6(2) . . ?
O13 Mo6 O18 69.65(17) . . ?
O14 Mo6 O18 70.98(18) . . ?
S6 Mo6 O18 82.40(13) . . ?
S5 Mo6 O18 85.35(13) . . ?
O6 Mo6 Mo5 101.16(18) . . ?
O13 Mo6 Mo5 138.08(15) . . ?
O14 Mo6 Mo5 138.09(15) . . ?
S6 Mo6 Mo5 52.34(5) . . ?
S5 Mo6 Mo5 52.37(4) . . ?
O18 Mo6 Mo5 88.78(9) . . ?
O6 Mo6 Rb 41.73(19) . 1_454 ?
O13 Mo6 Rb 108.88(12) . 1_454 ?
O14 Mo6 Rb 140.64(15) . 1_454 ?
S6 Mo6 Rb 102.82(6) . 1_454 ?
S5 Mo6 Rb 61.97(5) . 1_454 ?
O18 Mo6 Rb 147.28(12) . 1_454 ?
Mo5 Mo6 Rb 70.67(2) . 1_454 ?
Mo2 S1 Mo1 75.05(5) . . ?
Mo2 S2 Mo1 75.03(5) . . ?
Mo4 S3 Mo3 75.40(5) . . ?
Mo3 S4 Mo4 75.06(5) . . ?
Mo5 S5 Mo6 74.95(5) . . ?
Mo5 S5 Rb 84.65(5) . 1_454 ?
Mo6 S5 Rb 82.72(5) . 1_454 ?
Mo5 S6 Mo6 74.99(5) . . ?
Mo1 O1 Rb 126.1(2) . . ?
Mo2 O2 Rb 129.6(2) . . ?
Mo3 O3 Rb 103.1(2) . 3_766 ?
Mo5 O5 Rb 114.6(2) . 1_454 ?
Mo6 O6 Rb 116.1(2) . 1_454 ?
Mo1 O7 Mo1 109.9(3) . 4_565 ?
Mo1 O8 Mo1 109.9(2) . 4_565 ?
Mo3 O9 Mo2 105.90(18) . . ?
Mo3 O9 Rb 101.53(16) . 3_766 ?
Mo2 O9 Rb 120.99(18) . 3_766 ?
Mo3 O10 Mo2 105.71(18) . . ?
Mo4 O11 Mo5 108.0(2) . . ?
Mo4 O12 Mo5 108.4(2) . . ?
Mo6 O13 Mo6 103.7(2) . 4_565 ?
Mo6 O14 Mo6 102.6(2) . 4_565 ?
C1 O15 O15 120.8(6) . 4_565 ?
C1 O15 Mo1 127.4(7) . . ?
O15 O15 Mo1 111.8(2) 4_565 . ?
O16B O16A C1 132(2) . . ?
O16B O16A Mo2 106.9(19) . . ?
C1 O16A Mo2 120.9(8) . . ?
O16A O16B C1 32.2(15) . . ?
C6 O17 C5 44.6(7) . 4_565 ?
C6 O17 Mo5 126.4(7) . 4_565 ?
C5 O17 Mo5 170.9(7) 4_565 4_565 ?
C6 O18 C6 51.7(10) 4_565 . ?
C6 O18 Mo6 163.8(5) 4_565 4_565 ?
C6 O18 Mo6 112.1(5) . 4_565 ?
C6 O18 Mo6 112.1(5) 4_565 . ?
C6 O18 Mo6 163.8(5) . . ?
Mo6 O18 Mo6 84.17(18) 4_565 . ?
O15 C1 O16A 126.2(10) . . ?
O15 C1 C2 115.7(10) . . ?
O16A C1 C2 118.1(10) . . ?
O15 C1 O16B 141.8(9) . . ?
O16A C1 O16B 15.7(6) . . ?
C2 C1 O16B 102.5(9) . . ?
C3 C2 C1 127.3(12) . . ?
C3 C2 H2 116.4 . . ?
C1 C2 H2 116.4 . . ?
C2 C3 C4 116.8(11) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C5 C4 C3 117.6(7) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
C4 C5 C6 119.4(10) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C6 81.3(9) 4_565 4_565 ?
C5 C6 O17 82.3(10) 4_565 . ?
C6 C6 O17 163.5(6) 4_565 . ?
C5 C6 O18 145.4(12) 4_565 . ?
C6 C6 O18 64.1(5) 4_565 . ?
O17 C6 O18 132.3(9) . . ?
C5 C6 C5 33.5(11) 4_565 . ?
C6 C6 C5 47.8(7) 4_565 . ?
O17 C6 C5 115.8(10) . . ?
O18 C6 C5 111.9(9) . . ?
O10W O15W O16W 120.1(14) . . ?
O13W O16W O15W 128.5(16) 2_546 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.04
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.785
_refine_diff_density_min         -3.618
_refine_diff_density_rms         0.233
#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 676356'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H86 Mo12 N2 O47 S12'
_chemical_formula_weight         2642.91

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'
S S 0.1246 0.1234 '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                   17.9056(4)
_cell_length_b                   12.2302(4)
_cell_length_c                   20.4212(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0070(10)
_cell_angle_gamma                90.00
_cell_volume                     4253.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9047
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.94

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2584
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5297
_exptl_absorpt_correction_T_max  0.7884
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'

_exptl_special_details           
;
'Blessing, Acta Cryst. (1995) A51, 33-38'
;

_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 512x512
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            77723
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         30.08
_reflns_number_total             13007
_reflns_number_gt                9887
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+6.8942P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13007
_refine_ls_number_parameters     529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.099
_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 0.34151(3) 0.7500 0.53787(3) 0.02557(11) Uani 1 2 d S . .
Mo2 Mo 0.43938(3) 0.7500 0.45264(3) 0.02495(11) Uani 1 2 d S . .
Mo3 Mo 0.60459(3) 0.7500 0.40321(3) 0.02742(11) Uani 1 2 d S . .
Mo4 Mo 0.75811(3) 0.7500 0.38963(3) 0.02943(12) Uani 1 2 d S . .
Mo5 Mo 0.94390(3) 0.7500 0.48370(3) 0.03196(13) Uani 1 2 d S . .
Mo6 Mo 1.02472(3) 0.7500 0.62694(3) 0.03032(12) Uani 1 2 d S . .
Mo7 Mo 1.03158(3) 0.7500 0.79224(3) 0.03256(13) Uani 1 2 d S . .
Mo8 Mo 1.00009(3) 0.7500 0.91777(3) 0.03430(13) Uani 1 2 d S . .
Mo9 Mo 0.84980(4) 0.7500 0.97754(3) 0.04094(15) Uani 1 2 d S . .
Mo10 Mo 0.68425(4) 0.7500 0.93362(3) 0.04336(16) Uani 1 2 d S . .
Mo11 Mo 0.50040(4) 0.7500 0.82817(3) 0.03700(14) Uani 1 2 d S . .
Mo12 Mo 0.37443(3) 0.7500 0.70509(3) 0.02902(12) Uani 1 2 d S . .
S1 S 0.39419(7) 0.59877(9) 0.49877(6) 0.0309(2) Uani 1 1 d . . .
S2 S 0.68757(8) 0.60209(10) 0.41039(8) 0.0431(3) Uani 1 1 d . . .
S3 S 0.97379(7) 0.60131(10) 0.55811(7) 0.0355(2) Uani 1 1 d . . .
S4 S 1.00864(8) 0.59941(11) 0.85183(7) 0.0394(3) Uani 1 1 d . . .
S5 S 0.76595(8) 0.60381(14) 0.93849(8) 0.0490(3) Uani 1 1 d . . .
S6 S 0.44963(8) 0.60226(11) 0.75816(7) 0.0383(3) Uani 1 1 d . . .
O1 O 0.2490(3) 0.7500 0.4855(3) 0.0413(12) Uani 1 2 d S . .
O2 O 0.3762(3) 0.7500 0.3721(3) 0.0408(12) Uani 1 2 d S . .
O3 O 0.5532(3) 0.7500 0.3190(3) 0.0561(16) Uani 1 2 d S . .
O4 O 0.7363(4) 0.7500 0.3040(3) 0.0592(17) Uani 1 2 d S . .
O5 O 1.0177(3) 0.7500 0.4492(3) 0.0505(14) Uani 1 2 d S . .
O6 O 1.1210(3) 0.7500 0.6342(3) 0.0442(12) Uani 1 2 d S . .
O7 O 1.1300(3) 0.7500 0.8174(3) 0.0520(14) Uani 1 2 d S . .
O8 O 1.0895(3) 0.7500 0.9777(3) 0.0557(16) Uani 1 2 d S . .
O9 O 0.8669(4) 0.7500 1.0624(3) 0.0573(16) Uani 1 2 d S . .
O10 O 0.6632(4) 0.7500 1.0080(3) 0.069(2) Uani 1 2 d S . .
O11 O 0.4546(4) 0.7500 0.8881(3) 0.0569(16) Uani 1 2 d S . .
O12 O 0.3003(3) 0.7500 0.7381(3) 0.0414(12) Uani 1 2 d S . .
O13 O 0.32582(18) 0.6517(2) 0.61764(17) 0.0288(6) Uani 1 1 d . . .
O14 O 0.52799(18) 0.6523(3) 0.43691(17) 0.0305(6) Uani 1 1 d . . .
O15 O 0.85928(19) 0.6516(3) 0.41466(18) 0.0353(7) Uani 1 1 d . . .
O16 O 1.0106(2) 0.6543(3) 0.70480(18) 0.0395(8) Uani 1 1 d . . .
O17 O 0.9411(2) 0.6498(3) 0.96994(17) 0.0401(8) Uani 1 1 d . . .
O18 O 0.5991(2) 0.6541(4) 0.8662(2) 0.0519(10) Uani 1 1 d . . .
O19 O 0.4588(2) 0.7500 0.6297(2) 0.0259(8) Uani 1 2 d S . .
O20 O 0.5318(2) 0.7500 0.5602(2) 0.0299(9) Uani 1 2 d S . .
O21 O 0.6622(3) 0.7500 0.5274(3) 0.0404(12) Uani 1 2 d S . .
O22 O 0.8221(3) 0.7500 0.5149(3) 0.0372(11) Uani 1 2 d S . .
O23 O 0.8873(3) 0.7500 0.7511(3) 0.0397(11) Uani 1 2 d S . .
O24 O 0.8697(3) 0.7500 0.8548(2) 0.0336(10) Uani 1 2 d S . .
C1 C 0.5256(3) 0.7500 0.6198(3) 0.0246(11) Uani 1 2 d S . .
C2 C 0.6021(3) 0.7500 0.6769(3) 0.0258(11) Uani 1 2 d S . .
C3 C 0.6392(3) 0.6494(4) 0.6972(2) 0.0296(9) Uani 1 1 d . . .
C4 C 0.7185(3) 0.6495(4) 0.7375(2) 0.0309(9) Uani 1 1 d . . .
C5 C 0.7563(4) 0.7500 0.7552(3) 0.0287(12) Uani 1 2 d S . .
C6 C 0.8441(4) 0.7500 0.7902(3) 0.0338(14) Uani 1 2 d S . .
C7 C 0.5965(3) 0.5435(4) 0.6708(3) 0.0406(11) Uani 1 1 d . . .
H7A H 0.5455 0.5596 0.6394 0.061 Uiso 1 1 calc R . .
H7B H 0.5908 0.5018 0.7089 0.061 Uiso 1 1 calc R . .
H7C H 0.6261 0.5020 0.6475 0.061 Uiso 1 1 calc R . .
C8 C 0.7620(3) 0.5439(4) 0.7574(3) 0.0464(13) Uani 1 1 d . . .
H8A H 0.8167 0.5587 0.7790 0.070 Uiso 1 1 calc R . .
H8B H 0.7555 0.5000 0.7171 0.070 Uiso 1 1 calc R . .
H8C H 0.7415 0.5052 0.7891 0.070 Uiso 1 1 calc R . .
N N 0.2525(3) 0.4868(5) 0.8314(3) 0.0617(14) Uani 1 1 d . . .
C9 C 0.2134(6) 0.5201(8) 0.7584(4) 0.095(3) Uani 1 1 d . . .
H9A H 0.1890 0.4575 0.7320 0.143 Uiso 1 1 calc R . .
H9B H 0.2519 0.5497 0.7394 0.143 Uiso 1 1 calc R . .
H9C H 0.1743 0.5745 0.7568 0.143 Uiso 1 1 calc R . .
C10 C 0.2952(9) 0.5831(9) 0.8680(6) 0.148(6) Uani 1 1 d . . .
H10A H 0.2759 0.6016 0.9055 0.223 Uiso 1 1 calc R . .
H10B H 0.2873 0.6437 0.8367 0.223 Uiso 1 1 calc R . .
H10C H 0.3502 0.5667 0.8855 0.223 Uiso 1 1 calc R . .
C11 C 0.3199(7) 0.4126(11) 0.8357(7) 0.136(5) Uani 1 1 d . . .
H11A H 0.3475 0.3971 0.8831 0.203 Uiso 1 1 calc R . .
H11B H 0.3549 0.4473 0.8148 0.203 Uiso 1 1 calc R . .
H11C H 0.3007 0.3456 0.8119 0.203 Uiso 1 1 calc R . .
C12 C 0.1961(6) 0.4359(14) 0.8577(6) 0.155(7) Uani 1 1 d . . .
H12A H 0.2218 0.4089 0.9033 0.233 Uiso 1 1 calc R . .
H12B H 0.1719 0.3761 0.8283 0.233 Uiso 1 1 calc R . .
H12C H 0.1568 0.4882 0.8593 0.233 Uiso 1 1 calc R . .
O1W O 0.8401(2) 0.4373(4) 0.4488(3) 0.0637(13) Uani 1 1 d . . .
O2W O 0.9094(3) 0.4377(4) 0.9247(3) 0.0635(12) Uani 1 1 d . . .
O3W O 0.9895(4) 0.4355(4) 0.7070(3) 0.0812(16) Uani 1 1 d . . .
O4W O 0.9088(5) 0.7500 0.2860(4) 0.086(3) Uani 1 2 d S . .
O5W O 0.7989(4) 0.6309(8) 0.6119(4) 0.086(3) Uani 0.75 1 d P . .
O6W O 0.6074(4) 0.4396(6) 0.8621(4) 0.121(3) Uani 1 1 d . . .
O7W O 0.2105(7) 0.7500 0.3119(10) 0.205(9) Uani 1 2 d S . .
O8W O 0.9066(6) 0.3556(8) 0.7942(5) 0.066(3) Uani 0.50 1 d P . .
O9W O 0.1502(6) 0.5853(9) 0.3959(6) 0.076(3) Uani 0.50 1 d P . .
O10W O 0.9880(6) 0.3339(9) 0.8375(6) 0.077(3) Uani 0.50 1 d P . .
O11W O 0.3749(15) 0.7500 0.2266(9) 0.126(8) Uani 0.50 2 d SP . .
O12W O 0.7868(11) 0.5464(18) 0.5675(11) 0.071(6) Uani 0.25 1 d P . .
O13W O 0.5405(17) 0.704(2) 0.1772(14) 0.096(9) Uani 0.25 1 d P . .
O14W O 0.495(3) 0.7500 0.1765(14) 0.093(13) Uani 0.25 2 d SP . .
O15W O 0.737(3) 0.2500 0.998(3) 0.15(2) Uani 0.25 2 d SP . .
O16W O 0.7541(10) 0.3400(14) 0.905(3) 0.24(3) Uani 0.25 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.0207(2) 0.0236(2) 0.0316(3) 0.000 0.00681(19) 0.000
Mo2 0.0206(2) 0.0262(2) 0.0265(2) 0.000 0.00511(18) 0.000
Mo3 0.0237(2) 0.0286(3) 0.0303(3) 0.000 0.00890(19) 0.000
Mo4 0.0276(3) 0.0329(3) 0.0308(3) 0.000 0.0134(2) 0.000
Mo5 0.0260(3) 0.0372(3) 0.0360(3) 0.000 0.0144(2) 0.000
Mo6 0.0264(3) 0.0292(3) 0.0365(3) 0.000 0.0114(2) 0.000
Mo7 0.0316(3) 0.0292(3) 0.0355(3) 0.000 0.0083(2) 0.000
Mo8 0.0307(3) 0.0380(3) 0.0277(3) 0.000 -0.0005(2) 0.000
Mo9 0.0373(3) 0.0531(4) 0.0290(3) 0.000 0.0052(2) 0.000
Mo10 0.0371(3) 0.0597(4) 0.0324(3) 0.000 0.0095(2) 0.000
Mo11 0.0349(3) 0.0440(3) 0.0332(3) 0.000 0.0120(2) 0.000
Mo12 0.0299(3) 0.0260(3) 0.0335(3) 0.000 0.0130(2) 0.000
S1 0.0318(5) 0.0235(5) 0.0392(6) -0.0039(4) 0.0136(4) -0.0030(4)
S2 0.0368(6) 0.0242(6) 0.0762(10) -0.0101(6) 0.0291(6) -0.0031(5)
S3 0.0334(6) 0.0311(6) 0.0417(6) -0.0030(5) 0.0111(5) 0.0018(5)
S4 0.0452(7) 0.0308(6) 0.0403(6) 0.0032(5) 0.0104(5) 0.0014(5)
S5 0.0404(7) 0.0546(9) 0.0485(8) 0.0048(6) 0.0086(6) -0.0014(6)
S6 0.0410(6) 0.0324(6) 0.0410(6) 0.0069(5) 0.0118(5) 0.0029(5)
O1 0.027(2) 0.052(3) 0.042(3) 0.000 0.006(2) 0.000
O2 0.031(2) 0.056(3) 0.032(2) 0.000 0.0038(19) 0.000
O3 0.040(3) 0.091(5) 0.034(3) 0.000 0.007(2) 0.000
O4 0.049(3) 0.097(5) 0.033(3) 0.000 0.016(2) 0.000
O5 0.036(3) 0.066(4) 0.057(4) 0.000 0.024(3) 0.000
O6 0.028(2) 0.049(3) 0.051(3) 0.000 0.006(2) 0.000
O7 0.034(3) 0.059(4) 0.066(4) 0.000 0.019(3) 0.000
O8 0.045(3) 0.076(4) 0.033(3) 0.000 -0.008(2) 0.000
O9 0.047(3) 0.086(5) 0.036(3) 0.000 0.009(2) 0.000
O10 0.063(4) 0.106(6) 0.044(3) 0.000 0.025(3) 0.000
O11 0.054(3) 0.078(5) 0.045(3) 0.000 0.024(3) 0.000
O12 0.045(3) 0.041(3) 0.044(3) 0.000 0.023(2) 0.000
O13 0.0292(15) 0.0225(14) 0.0367(16) -0.0005(12) 0.0131(12) -0.0036(12)
O14 0.0273(15) 0.0249(15) 0.0411(17) -0.0025(13) 0.0132(13) -0.0017(12)
O15 0.0318(16) 0.0369(18) 0.0419(18) -0.0085(15) 0.0181(14) 0.0025(14)
O16 0.055(2) 0.0292(17) 0.0372(18) -0.0017(14) 0.0182(16) -0.0020(15)
O17 0.0398(18) 0.047(2) 0.0281(16) 0.0078(15) 0.0025(14) 0.0048(16)
O18 0.0362(19) 0.059(3) 0.053(2) 0.000(2) 0.0020(17) 0.0019(18)
O19 0.0240(19) 0.022(2) 0.033(2) 0.000 0.0109(17) 0.000
O20 0.022(2) 0.038(2) 0.029(2) 0.000 0.0057(16) 0.000
O21 0.027(2) 0.056(3) 0.040(3) 0.000 0.013(2) 0.000
O22 0.030(2) 0.050(3) 0.035(2) 0.000 0.0149(19) 0.000
O23 0.026(2) 0.057(3) 0.034(2) 0.000 0.0062(19) 0.000
O24 0.032(2) 0.042(3) 0.022(2) 0.000 0.0002(17) 0.000
C1 0.022(3) 0.019(3) 0.030(3) 0.000 0.004(2) 0.000
C2 0.024(3) 0.028(3) 0.025(3) 0.000 0.008(2) 0.000
C3 0.028(2) 0.027(2) 0.032(2) 0.0011(17) 0.0061(16) -0.0008(17)
C4 0.027(2) 0.032(2) 0.030(2) -0.0002(17) 0.0035(17) 0.0054(17)
C5 0.026(3) 0.034(3) 0.023(3) 0.000 0.004(2) 0.000
C6 0.032(3) 0.037(3) 0.028(3) 0.000 0.002(2) 0.000
C7 0.038(3) 0.029(2) 0.048(3) -0.007(2) 0.004(2) -0.001(2)
C8 0.040(3) 0.036(3) 0.052(3) 0.002(2) -0.003(2) 0.013(2)
N 0.062(3) 0.043(3) 0.080(4) 0.007(3) 0.021(3) 0.002(3)
C9 0.115(7) 0.080(6) 0.073(6) 0.017(5) 0.004(5) -0.006(6)
C10 0.212(15) 0.082(8) 0.102(9) -0.005(7) -0.024(9) -0.004(9)
C11 0.136(10) 0.143(12) 0.139(11) 0.015(9) 0.059(9) 0.068(9)
C12 0.083(7) 0.264(19) 0.122(10) 0.072(11) 0.036(7) -0.038(9)
O1W 0.042(2) 0.041(2) 0.113(4) -0.012(2) 0.031(2) 0.0012(18)
O2W 0.073(3) 0.049(3) 0.063(3) 0.018(2) 0.012(2) 0.000(2)
O3W 0.117(5) 0.046(3) 0.082(4) -0.005(3) 0.033(3) -0.020(3)
O4W 0.079(5) 0.123(7) 0.067(5) 0.000 0.039(4) 0.000
O5W 0.064(4) 0.128(7) 0.075(5) 0.042(5) 0.035(4) 0.021(5)
O6W 0.110(5) 0.075(5) 0.151(7) 0.004(5) 0.004(5) 0.014(4)
O7W 0.079(7) 0.130(11) 0.32(2) 0.000 -0.069(10) 0.000
O8W 0.071(6) 0.047(5) 0.075(7) 0.011(5) 0.015(5) 0.003(5)
O9W 0.064(6) 0.086(7) 0.080(7) -0.044(6) 0.027(5) -0.049(6)
O10W 0.076(7) 0.055(6) 0.087(8) 0.015(5) 0.006(6) -0.016(5)
O11W 0.18(2) 0.141(19) 0.041(9) 0.000 0.014(11) 0.000
O12W 0.049(10) 0.078(14) 0.069(12) 0.034(11) -0.006(9) -0.033(10)
O13W 0.11(2) 0.083(18) 0.090(18) -0.016(13) 0.023(14) 0.040(14)
O14W 0.17(4) 0.08(3) 0.027(13) 0.000 0.03(2) 0.000
O15W 0.08(3) 0.27(7) 0.12(4) 0.000 0.05(3) 0.000
O16W 0.016(8) 0.010(8) 0.62(8) 0.01(2) -0.02(2) 0.001(6)

_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 1.670(5) . ?
Mo1 O13 2.112(3) . ?
Mo1 O13 2.113(3) 4_575 ?
Mo1 S1 2.3268(12) 4_575 ?
Mo1 S1 2.3268(12) . ?
Mo1 O19 2.343(4) . ?
Mo1 Mo2 2.8260(7) . ?
Mo2 O2 1.683(5) . ?
Mo2 O14 2.089(3) 4_575 ?
Mo2 O14 2.089(3) . ?
Mo2 O20 2.305(4) . ?
Mo2 S1 2.3311(12) . ?
Mo2 S1 2.3311(12) 4_575 ?
Mo3 O3 1.681(6) . ?
Mo3 O14 2.090(3) . ?
Mo3 O14 2.090(3) 4_575 ?
Mo3 S2 2.3167(13) . ?
Mo3 S2 2.3167(13) 4_575 ?
Mo3 O21 2.424(5) . ?
Mo3 Mo4 2.8469(7) . ?
Mo4 O4 1.670(6) . ?
Mo4 O15 2.102(3) . ?
Mo4 O15 2.102(3) 4_575 ?
Mo4 S2 2.3191(13) . ?
Mo4 S2 2.3192(13) 4_575 ?
Mo4 O22 2.458(5) . ?
Mo5 O5 1.678(5) . ?
Mo5 O15 2.100(3) 4_575 ?
Mo5 O15 2.100(3) . ?
Mo5 S3 2.3237(13) . ?
Mo5 S3 2.3237(13) 4_575 ?
Mo5 O22 2.454(5) . ?
Mo5 Mo6 2.8344(8) . ?
Mo6 O6 1.683(5) . ?
Mo6 O16 2.052(4) . ?
Mo6 O16 2.052(4) 4_575 ?
Mo6 S3 2.3069(13) 4_575 ?
Mo6 S3 2.3070(13) . ?
Mo7 O7 1.676(5) . ?
Mo7 O16 2.070(4) 4_575 ?
Mo7 O16 2.070(4) . ?
Mo7 S4 2.3132(13) 4_575 ?
Mo7 S4 2.3132(13) . ?
Mo7 O23 2.458(5) . ?
Mo7 Mo8 2.7899(9) . ?
Mo8 O8 1.689(5) . ?
Mo8 O17 2.108(4) 4_575 ?
Mo8 O17 2.108(4) . ?
Mo8 O24 2.291(5) . ?
Mo8 S4 2.3144(14) 4_575 ?
Mo8 S4 2.3144(14) . ?
Mo9 O9 1.664(6) . ?
Mo9 O17 2.087(4) . ?
Mo9 O17 2.087(4) 4_575 ?
Mo9 S5 2.3122(16) 4_575 ?
Mo9 S5 2.3122(16) . ?
Mo9 Mo10 2.8192(9) . ?
Mo10 O10 1.675(6) . ?
Mo10 O18 2.073(4) 4_575 ?
Mo10 O18 2.073(4) . ?
Mo10 S5 2.2927(17) 4_575 ?
Mo10 S5 2.2928(17) . ?
Mo11 O11 1.670(6) . ?
Mo11 O18 2.063(4) . ?
Mo11 O18 2.063(4) 4_575 ?
Mo11 S6 2.3090(14) 4_575 ?
Mo11 S6 2.3091(14) . ?
Mo11 Mo12 2.8107(9) . ?
Mo12 O12 1.664(5) . ?
Mo12 O13 2.105(3) 4_575 ?
Mo12 O13 2.105(3) . ?
Mo12 S6 2.3130(13) 4_575 ?
Mo12 S6 2.3130(13) . ?
Mo12 O19 2.468(4) . ?
O19 C1 1.273(7) . ?
O20 C1 1.257(7) . ?
O23 C6 1.271(8) . ?
O24 C6 1.256(8) . ?
C1 C2 1.499(8) . ?
C2 C3 1.399(5) 4_575 ?
C2 C3 1.399(5) . ?
C3 C4 1.403(6) . ?
C3 C7 1.516(6) . ?
C4 C5 1.395(6) . ?
C4 C8 1.499(7) . ?
C5 C4 1.395(6) 4_575 ?
C5 C6 1.513(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N C12 1.424(11) . ?
N C10 1.476(12) . ?
N C11 1.491(12) . ?
N C9 1.496(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O5W O12W 1.35(2) . ?
O8W O10W 1.476(14) . ?
O13W O14W 0.98(4) . ?
O13W O13W 1.11(5) 4_575 ?
O14W O13W 0.98(4) 4_575 ?

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 O13 98.73(17) . . ?
O1 Mo1 O13 98.73(17) . 4_575 ?
O13 Mo1 O13 69.41(17) . 4_575 ?
O1 Mo1 S1 101.95(11) . 4_575 ?
O13 Mo1 S1 151.88(9) . 4_575 ?
O13 Mo1 S1 88.67(9) 4_575 4_575 ?
O1 Mo1 S1 101.95(11) . . ?
O13 Mo1 S1 88.67(9) . . ?
O13 Mo1 S1 151.88(9) 4_575 . ?
S1 Mo1 S1 105.29(6) 4_575 . ?
O1 Mo1 O19 168.0(2) . . ?
O13 Mo1 O19 71.52(12) . . ?
O13 Mo1 O19 71.52(12) 4_575 . ?
S1 Mo1 O19 85.21(7) 4_575 . ?
S1 Mo1 O19 85.21(7) . . ?
O1 Mo1 Mo2 106.64(19) . . ?
O13 Mo1 Mo2 136.94(8) . . ?
O13 Mo1 Mo2 136.94(8) 4_575 . ?
S1 Mo1 Mo2 52.72(3) 4_575 . ?
S1 Mo1 Mo2 52.72(3) . . ?
O19 Mo1 Mo2 85.39(10) . . ?
O2 Mo2 O14 99.37(17) . 4_575 ?
O2 Mo2 O14 99.36(17) . . ?
O14 Mo2 O14 69.80(17) 4_575 . ?
O2 Mo2 O20 176.7(2) . . ?
O14 Mo2 O20 77.93(13) 4_575 . ?
O14 Mo2 O20 77.93(13) . . ?
O2 Mo2 S1 100.51(11) . . ?
O14 Mo2 S1 153.01(9) 4_575 . ?
O14 Mo2 S1 89.04(9) . . ?
O20 Mo2 S1 81.47(7) . . ?
O2 Mo2 S1 100.51(11) . 4_575 ?
O14 Mo2 S1 89.03(9) 4_575 4_575 ?
O14 Mo2 S1 153.01(9) . 4_575 ?
O20 Mo2 S1 81.47(7) . 4_575 ?
S1 Mo2 S1 105.01(6) . 4_575 ?
O2 Mo2 Mo1 104.14(18) . . ?
O14 Mo2 Mo1 137.71(9) 4_575 . ?
O14 Mo2 Mo1 137.71(9) . . ?
O20 Mo2 Mo1 79.18(11) . . ?
S1 Mo2 Mo1 52.58(3) . . ?
S1 Mo2 Mo1 52.58(3) 4_575 . ?
O3 Mo3 O14 97.43(19) . . ?
O3 Mo3 O14 97.43(19) . 4_575 ?
O14 Mo3 O14 69.77(17) . 4_575 ?
O3 Mo3 S2 101.68(13) . . ?
O14 Mo3 S2 90.34(9) . . ?
O14 Mo3 S2 154.05(10) 4_575 . ?
O3 Mo3 S2 101.68(13) . 4_575 ?
O14 Mo3 S2 154.05(10) . 4_575 ?
O14 Mo3 S2 90.34(9) 4_575 4_575 ?
S2 Mo3 S2 102.68(6) . 4_575 ?
O3 Mo3 O21 172.5(2) . . ?
O14 Mo3 O21 76.47(13) . . ?
O14 Mo3 O21 76.46(13) 4_575 . ?
S2 Mo3 O21 82.91(8) . . ?
S2 Mo3 O21 82.91(8) 4_575 . ?
O3 Mo3 Mo4 98.1(2) . . ?
O14 Mo3 Mo4 141.62(9) . . ?
O14 Mo3 Mo4 141.62(9) 4_575 . ?
S2 Mo3 Mo4 52.15(3) . . ?
S2 Mo3 Mo4 52.15(3) 4_575 . ?
O21 Mo3 Mo4 89.45(11) . . ?
O4 Mo4 O15 99.17(19) . . ?
O4 Mo4 O15 99.18(19) . 4_575 ?
O15 Mo4 O15 69.85(19) . 4_575 ?
O4 Mo4 S2 103.13(13) . . ?
O15 Mo4 S2 89.20(10) . . ?
O15 Mo4 S2 151.55(10) 4_575 . ?
O4 Mo4 S2 103.13(13) . 4_575 ?
O15 Mo4 S2 151.55(10) . 4_575 ?
O15 Mo4 S2 89.21(10) 4_575 4_575 ?
S2 Mo4 S2 102.52(6) . 4_575 ?
O4 Mo4 O22 166.5(2) . . ?
O15 Mo4 O22 69.98(13) . . ?
O15 Mo4 O22 69.98(13) 4_575 . ?
S2 Mo4 O22 85.11(8) . . ?
S2 Mo4 O22 85.11(8) 4_575 . ?
O4 Mo4 Mo3 100.5(2) . . ?
O15 Mo4 Mo3 139.62(10) . . ?
O15 Mo4 Mo3 139.63(10) 4_575 . ?
S2 Mo4 Mo3 52.07(3) . . ?
S2 Mo4 Mo3 52.07(3) 4_575 . ?
O22 Mo4 Mo3 92.98(11) . . ?
O5 Mo5 O15 102.48(19) . 4_575 ?
O5 Mo5 O15 102.48(19) . . ?
O15 Mo5 O15 69.9(2) 4_575 . ?
O5 Mo5 S3 102.86(13) . . ?
O15 Mo5 S3 149.31(9) 4_575 . ?
O15 Mo5 S3 87.88(10) . . ?
O5 Mo5 S3 102.86(13) . 4_575 ?
O15 Mo5 S3 87.89(11) 4_575 4_575 ?
O15 Mo5 S3 149.31(9) . 4_575 ?
S3 Mo5 S3 103.00(7) . 4_575 ?
O5 Mo5 O22 170.7(2) . . ?
O15 Mo5 O22 70.10(13) 4_575 . ?
O15 Mo5 O22 70.10(13) . . ?
S3 Mo5 O22 82.75(8) . . ?
S3 Mo5 O22 82.75(8) 4_575 . ?
O5 Mo5 Mo6 102.5(2) . . ?
O15 Mo5 Mo6 136.47(10) 4_575 . ?
O15 Mo5 Mo6 136.47(10) . . ?
S3 Mo5 Mo6 51.99(3) . . ?
S3 Mo5 Mo6 51.99(3) 4_575 . ?
O22 Mo5 Mo6 86.75(12) . . ?
O6 Mo6 O16 107.44(19) . . ?
O6 Mo6 O16 107.44(19) . 4_575 ?
O16 Mo6 O16 69.6(2) . 4_575 ?
O6 Mo6 S3 104.76(12) . 4_575 ?
O16 Mo6 S3 143.28(11) . 4_575 ?
O16 Mo6 S3 84.39(10) 4_575 4_575 ?
O6 Mo6 S3 104.76(12) . . ?
O16 Mo6 S3 84.39(10) . . ?
O16 Mo6 S3 143.28(11) 4_575 . ?
S3 Mo6 S3 104.05(7) 4_575 . ?
O6 Mo6 Mo5 105.9(2) . . ?
O16 Mo6 Mo5 130.82(11) . . ?
O16 Mo6 Mo5 130.82(11) 4_575 . ?
S3 Mo6 Mo5 52.53(3) 4_575 . ?
S3 Mo6 Mo5 52.53(3) . . ?
O7 Mo7 O16 99.1(2) . 4_575 ?
O7 Mo7 O16 99.1(2) . . ?
O16 Mo7 O16 68.9(2) 4_575 . ?
O7 Mo7 S4 100.35(14) . 4_575 ?
O16 Mo7 S4 89.37(10) 4_575 4_575 ?
O16 Mo7 S4 152.83(11) . 4_575 ?
O7 Mo7 S4 100.35(14) . . ?
O16 Mo7 S4 152.83(11) 4_575 . ?
O16 Mo7 S4 89.37(10) . . ?
S4 Mo7 S4 105.54(7) 4_575 . ?
O7 Mo7 O23 178.0(3) . . ?
O16 Mo7 O23 79.26(14) 4_575 . ?
O16 Mo7 O23 79.26(14) . . ?
S4 Mo7 O23 80.85(8) 4_575 . ?
S4 Mo7 O23 80.85(8) . . ?
O7 Mo7 Mo8 102.2(2) . . ?
O16 Mo7 Mo8 139.30(10) 4_575 . ?
O16 Mo7 Mo8 139.30(10) . . ?
S4 Mo7 Mo8 52.94(4) 4_575 . ?
S4 Mo7 Mo8 52.94(4) . . ?
O23 Mo7 Mo8 79.88(12) . . ?
O8 Mo8 O17 98.3(2) . 4_575 ?
O8 Mo8 O17 98.3(2) . . ?
O17 Mo8 O17 71.1(2) 4_575 . ?
O8 Mo8 O24 168.7(3) . . ?
O17 Mo8 O24 72.61(13) 4_575 . ?
O17 Mo8 O24 72.60(13) . . ?
O8 Mo8 S4 101.74(13) . 4_575 ?
O17 Mo8 S4 88.00(11) 4_575 4_575 ?
O17 Mo8 S4 152.86(11) . 4_575 ?
O24 Mo8 S4 84.99(8) . 4_575 ?
O8 Mo8 S4 101.74(13) . . ?
O17 Mo8 S4 152.86(11) 4_575 . ?
O17 Mo8 S4 88.00(11) . . ?
O24 Mo8 S4 84.99(8) . . ?
S4 Mo8 S4 105.46(7) 4_575 . ?
O8 Mo8 Mo7 104.5(2) . . ?
O17 Mo8 Mo7 137.67(10) 4_575 . ?
O17 Mo8 Mo7 137.66(10) . . ?
O24 Mo8 Mo7 86.82(12) . . ?
S4 Mo8 Mo7 52.90(3) 4_575 . ?
S4 Mo8 Mo7 52.90(3) . . ?
O9 Mo9 O17 100.43(19) . . ?
O9 Mo9 O17 100.4(2) . 4_575 ?
O17 Mo9 O17 71.9(2) . 4_575 ?
O9 Mo9 S5 104.48(13) . 4_575 ?
O17 Mo9 S5 150.28(11) . 4_575 ?
O17 Mo9 S5 87.75(11) 4_575 4_575 ?
O9 Mo9 S5 104.48(14) . . ?
O17 Mo9 S5 87.74(11) . . ?
O17 Mo9 S5 150.27(11) 4_575 . ?
S5 Mo9 S5 101.29(8) 4_575 . ?
O9 Mo9 Mo10 99.7(2) . . ?
O17 Mo9 Mo10 138.36(11) . . ?
O17 Mo9 Mo10 138.36(10) 4_575 . ?
S5 Mo9 Mo10 51.94(4) 4_575 . ?
S5 Mo9 Mo10 51.94(4) . . ?
O10 Mo10 O18 106.1(2) . 4_575 ?
O10 Mo10 O18 106.1(2) . . ?
O18 Mo10 O18 68.9(2) 4_575 . ?
O10 Mo10 S5 106.27(15) . 4_575 ?
O18 Mo10 S5 85.17(12) 4_575 4_575 ?
O18 Mo10 S5 142.96(13) . 4_575 ?
O10 Mo10 S5 106.27(15) . . ?
O18 Mo10 S5 142.95(13) 4_575 . ?
O18 Mo10 S5 85.17(12) . . ?
S5 Mo10 S5 102.49(8) 4_575 . ?
O10 Mo10 Mo9 102.8(2) . . ?
O18 Mo10 Mo9 134.12(12) 4_575 . ?
O18 Mo10 Mo9 134.12(12) . . ?
S5 Mo10 Mo9 52.57(4) 4_575 . ?
S5 Mo10 Mo9 52.57(4) . . ?
O11 Mo11 O18 106.4(2) . . ?
O11 Mo11 O18 106.4(2) . 4_575 ?
O18 Mo11 O18 69.3(2) . 4_575 ?
O11 Mo11 S6 105.36(14) . 4_575 ?
O18 Mo11 S6 143.65(13) . 4_575 ?
O18 Mo11 S6 85.16(12) 4_575 4_575 ?
O11 Mo11 S6 105.37(14) . . ?
O18 Mo11 S6 85.16(13) . . ?
O18 Mo11 S6 143.65(13) 4_575 . ?
S6 Mo11 S6 102.98(7) 4_575 . ?
O11 Mo11 Mo12 102.4(2) . . ?
O18 Mo11 Mo12 133.94(12) . . ?
O18 Mo11 Mo12 133.95(12) 4_575 . ?
S6 Mo11 Mo12 52.61(3) 4_575 . ?
S6 Mo11 Mo12 52.61(3) . . ?
O12 Mo12 O13 99.87(18) . 4_575 ?
O12 Mo12 O13 99.87(18) . . ?
O13 Mo12 O13 69.69(17) 4_575 . ?
O12 Mo12 S6 103.39(12) . 4_575 ?
O13 Mo12 S6 88.81(9) 4_575 4_575 ?
O13 Mo12 S6 150.68(9) . 4_575 ?
O12 Mo12 S6 103.40(12) . . ?
O13 Mo12 S6 150.68(9) 4_575 . ?
O13 Mo12 S6 88.81(9) . . ?
S6 Mo12 S6 102.74(7) 4_575 . ?
O12 Mo12 O19 166.3(2) . . ?
O13 Mo12 O19 69.09(11) 4_575 . ?
O13 Mo12 O19 69.08(11) . . ?
S6 Mo12 O19 84.98(7) 4_575 . ?
S6 Mo12 O19 84.98(7) . . ?
O12 Mo12 Mo11 99.06(19) . . ?
O13 Mo12 Mo11 139.96(9) 4_575 . ?
O13 Mo12 Mo11 139.96(9) . . ?
S6 Mo12 Mo11 52.48(4) 4_575 . ?
S6 Mo12 Mo11 52.48(4) . . ?
O19 Mo12 Mo11 94.66(10) . . ?
Mo1 S1 Mo2 74.70(4) . . ?
Mo3 S2 Mo4 75.78(4) . . ?
Mo6 S3 Mo5 75.48(4) . . ?
Mo7 S4 Mo8 74.15(4) . . ?
Mo10 S5 Mo9 75.50(5) . . ?
Mo11 S6 Mo12 74.91(4) . . ?
Mo12 O13 Mo1 102.13(13) . . ?
Mo2 O14 Mo3 109.29(14) . . ?
Mo5 O15 Mo4 102.93(14) . . ?
Mo6 O16 Mo7 108.22(16) . . ?
Mo9 O17 Mo8 102.86(16) . . ?
Mo11 O18 Mo10 107.3(2) . . ?
C1 O19 Mo1 121.8(4) . . ?
C1 O19 Mo12 152.2(4) . . ?
Mo1 O19 Mo12 85.94(13) . . ?
C1 O20 Mo2 132.2(4) . . ?
Mo5 O22 Mo4 84.01(15) . . ?
C6 O23 Mo7 124.4(4) . . ?
C6 O24 Mo8 124.5(4) . . ?
O20 C1 O19 121.4(5) . . ?
O20 C1 C2 115.0(5) . . ?
O19 C1 C2 123.6(5) . . ?
C3 C2 C3 123.2(6) 4_575 . ?
C3 C2 C1 117.8(3) 4_575 . ?
C3 C2 C1 117.8(3) . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 C7 120.3(4) . . ?
C4 C3 C7 121.1(4) . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 C8 121.3(4) . . ?
C3 C4 C8 120.3(4) . . ?
C4 C5 C4 123.4(6) 4_575 . ?
C4 C5 C6 118.2(3) 4_575 . ?
C4 C5 C6 118.2(3) . . ?
O24 C6 O23 124.4(6) . . ?
O24 C6 C5 118.9(6) . . ?
O23 C6 C5 116.7(6) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 N C10 118.4(10) . . ?
C12 N C11 111.5(10) . . ?
C10 N C11 99.9(9) . . ?
C12 N C9 109.2(7) . . ?
C10 N C9 107.2(7) . . ?
C11 N C9 110.1(8) . . ?
N C9 H9A 109.5 . . ?
N C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N C10 H10A 109.5 . . ?
N C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N C11 H11A 109.5 . . ?
N C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N C12 H12A 109.5 . . ?
N C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O14W O13W O13W 55(3) . 4_575 ?
O13W O14W O13W 69(6) . 4_575 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.08
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.229
#===END