# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
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data_NMe4_1
_database_code_depnum_ccdc_archive 'CCDC 905720'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H97 Mo12 N2 O54.50 S12'
_chemical_formula_weight         2749.98

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           Tetragonal
_symmetry_space_group_name_H-M   P4(2)/n

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

_cell_length_a                   38.4762(7)
_cell_length_b                   38.4762(7)
_cell_length_c                   11.3530(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     16807.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9734
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      24.98

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10808
_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_T_max  0.8489
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'

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

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 512x512
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            687419
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         0.75
_diffrn_reflns_theta_max         30.05
_reflns_number_total             24556
_reflns_number_gt                23926
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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^)+(0.0299P)^2^+120.5371P] 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         24556
_refine_ls_number_parameters     923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_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 0.610787(11) 0.893722(11) 0.46179(4) 0.02047(8) Uani 1 1 d . . .
Mo2 Mo 0.593871(11) 0.964332(11) 0.46078(4) 0.02082(8) Uani 1 1 d . . .
Mo3 Mo 0.595224(12) 1.052080(12) 0.46505(4) 0.02333(9) Uani 1 1 d . . .
Mo4 Mo 0.627814(11) 1.117611(11) 0.47639(4) 0.02206(9) Uani 1 1 d . . .
Mo5 Mo 0.705634(11) 1.152696(11) 0.50281(4) 0.02048(8) Uani 1 1 d . . .
Mo6 Mo 0.775741(12) 1.131080(13) 0.52347(4) 0.02529(9) Uani 1 1 d . . .
Mo7 Mo 0.848270(11) 1.081924(10) 0.54504(4) 0.01869(8) Uani 1 1 d . . .
Mo8 Mo 0.895190(11) 1.026112(11) 0.55847(4) 0.01963(8) Uani 1 1 d . . .
Mo9 Mo 0.885919(11) 0.941830(11) 0.56564(4) 0.02044(8) Uani 1 1 d . . .
Mo10 Mo 0.832829(11) 0.891814(11) 0.55719(4) 0.02028(8) Uani 1 1 d . . .
Mo11 Mo 0.754918(11) 0.857119(11) 0.52469(4) 0.02044(8) Uani 1 1 d . . .
Mo12 Mo 0.683154(11) 0.849880(11) 0.49120(4) 0.02161(8) Uani 1 1 d . . .
S1 S 0.61034(3) 0.93080(3) 0.30063(11) 0.0245(2) Uani 1 1 d . . .
S2 S 0.60150(3) 0.92891(3) 0.62442(11) 0.0241(2) Uani 1 1 d . . .
S3 S 0.62186(4) 1.08152(3) 0.31422(12) 0.0270(3) Uani 1 1 d . . .
S4 S 0.61396(4) 1.08127(4) 0.63175(12) 0.0290(3) Uani 1 1 d . . .
S5 S 0.74325(3) 1.13680(4) 0.35309(12) 0.0246(2) Uani 1 1 d . . .
S6 S 0.73454(4) 1.13523(4) 0.67193(12) 0.0265(3) Uani 1 1 d . . .
S7 S 0.87363(3) 1.05230(3) 0.38902(11) 0.0232(2) Uani 1 1 d . . .
S8 S 0.86564(3) 1.05241(3) 0.71215(11) 0.0234(2) Uani 1 1 d . . .
S9 S 0.85896(3) 0.91914(3) 0.40037(12) 0.0237(2) Uani 1 1 d . . .
S10 S 0.84809(3) 0.92581(3) 0.71601(11) 0.0243(2) Uani 1 1 d . . .
S11 S 0.72461(3) 0.86346(4) 0.35141(12) 0.0264(3) Uani 1 1 d . . .
S12 S 0.71201(3) 0.86055(4) 0.66683(12) 0.0256(2) Uani 1 1 d . . .
O1 O 0.57240(10) 0.87295(11) 0.4463(4) 0.0303(8) Uani 1 1 d . . .
O2 O 0.55034(10) 0.96312(11) 0.4500(4) 0.0309(8) Uani 1 1 d . . .
O3 O 0.55261(11) 1.06216(11) 0.4556(4) 0.0329(9) Uani 1 1 d . . .
O4 O 0.59291(10) 1.14372(10) 0.4675(4) 0.0294(8) Uani 1 1 d . . .
O5 O 0.70941(10) 1.19624(10) 0.5062(4) 0.0280(8) Uani 1 1 d . . .
O6 O 0.79654(11) 1.16966(11) 0.5298(4) 0.0324(9) Uani 1 1 d . . .
O7 O 0.87407(10) 1.11759(10) 0.5513(4) 0.0281(8) Uani 1 1 d . . .
O8 O 0.93550(10) 1.04378(11) 0.5662(4) 0.0302(8) Uani 1 1 d . . .
O9 O 0.92055(10) 0.91568(11) 0.5821(4) 0.0311(9) Uani 1 1 d . . .
O10 O 0.85474(11) 0.85420(10) 0.5745(4) 0.0320(9) Uani 1 1 d . . .
O11 O 0.76843(11) 0.81561(10) 0.5265(4) 0.0312(8) Uani 1 1 d . . .
O12 O 0.68068(11) 0.80641(10) 0.4865(4) 0.0303(8) Uani 1 1 d . . .
O13 O 0.64451(9) 0.86090(9) 0.3650(3) 0.0226(7) Uani 1 1 d . . .
O14 O 0.63549(9) 0.85811(10) 0.5785(3) 0.0239(7) Uani 1 1 d . . .
O15 O 0.66885(9) 0.91181(10) 0.4891(3) 0.0237(7) Uani 1 1 d . . .
O16 O 0.60297(12) 1.00872(10) 0.3598(3) 0.0293(8) Uani 1 1 d . . .
O17 O 0.60028(10) 1.00792(10) 0.5677(3) 0.0251(7) Uani 1 1 d . . .
O18 O 0.65777(10) 0.96865(10) 0.4796(4) 0.0272(8) Uani 1 1 d . . .
O19 O 0.66525(10) 1.14543(10) 0.3828(3) 0.0256(7) Uani 1 1 d . . .
O20 O 0.65835(9) 1.14737(10) 0.5925(3) 0.0243(7) Uani 1 1 d . . .
O21 O 0.68555(13) 1.08983(11) 0.4976(4) 0.0354(9) Uani 1 1 d . . .
O22 O 0.75222(18) 1.07081(18) 0.5067(7) 0.0716(19) Uani 1 1 d . . .
O23 O 0.81216(10) 1.10356(10) 0.4245(3) 0.0238(7) Uani 1 1 d . . .
O24 O 0.80527(9) 1.10098(10) 0.6359(3) 0.0233(7) Uani 1 1 d . . .
O25 O 0.80792(10) 1.03644(10) 0.5317(4) 0.0263(8) Uani 1 1 d . . .
O26 O 0.90522(9) 0.98118(9) 0.4586(3) 0.0226(7) Uani 1 1 d . . .
O27 O 0.90176(9) 0.98323(9) 0.6692(3) 0.0220(7) Uani 1 1 d . . .
O28 O 0.84386(9) 0.99139(9) 0.5459(3) 0.0212(7) Uani 1 1 d . . .
O29 O 0.79341(10) 0.88387(10) 0.4381(3) 0.0266(8) Uani 1 1 d . . .
O30 O 0.78591(10) 0.88382(11) 0.6414(3) 0.0274(8) Uani 1 1 d . . .
C1 C 0.67841(13) 0.94338(14) 0.4916(4) 0.0218(9) Uani 1 1 d . . .
C2 C 0.71629(13) 0.95230(14) 0.5081(5) 0.0237(10) Uani 1 1 d . . .
C3 C 0.73636(13) 0.95754(15) 0.4078(5) 0.0258(10) Uani 1 1 d . . .
H3 H 0.7273 0.9509 0.3334 0.031 Uiso 1 1 calc R . .
C4 C 0.76943(13) 0.97232(13) 0.4134(5) 0.0228(9) Uani 1 1 d . . .
C5 C 0.78219(12) 0.98148(13) 0.5249(5) 0.0208(9) Uani 1 1 d . . .
C6 C 0.76304(13) 0.97387(14) 0.6268(5) 0.0251(10) Uani 1 1 d . . .
H6 H 0.7729 0.9786 0.7018 0.030 Uiso 1 1 calc R . .
C7 C 0.72966(13) 0.95946(14) 0.6204(5) 0.0234(9) Uani 1 1 d . . .
C8 C 0.81406(12) 1.00397(14) 0.5355(4) 0.0210(9) Uani 1 1 d . . .
C9 C 0.78957(15) 0.98043(18) 0.3033(5) 0.0330(12) Uani 1 1 d . . .
H9A H 0.8028 0.9599 0.2791 0.049 Uiso 1 1 calc R . .
H9B H 0.8056 0.9997 0.3187 0.049 Uiso 1 1 calc R . .
H9C H 0.7734 0.9870 0.2404 0.049 Uiso 1 1 calc R . .
C10 C 0.70903(16) 0.95303(18) 0.7310(5) 0.0341(13) Uani 1 1 d . . .
H10A H 0.6844 0.9503 0.7109 0.051 Uiso 1 1 calc R . .
H10B H 0.7119 0.9728 0.7847 0.051 Uiso 1 1 calc R . .
H10C H 0.7174 0.9318 0.7692 0.051 Uiso 1 1 calc R . .
N1 N 0.7500 0.7500 0.2500 0.0285(19) Uani 1 4 d S . .
C11 C 0.7194(3) 0.7554(4) 0.3260(9) 0.080(3) Uani 1 1 d . . .
H11A H 0.7143 0.7338 0.3688 0.119 Uiso 1 1 calc R . .
H11B H 0.6994 0.7618 0.2774 0.119 Uiso 1 1 calc R . .
H11C H 0.7243 0.7740 0.3825 0.119 Uiso 1 1 calc R . .
N2 N 0.7500 0.7500 0.7500 0.0226(16) Uani 1 4 d S . .
C12 C 0.71897(15) 0.75816(16) 0.6748(5) 0.0294(11) Uani 1 1 d . . .
H12A H 0.6990 0.7634 0.7253 0.044 Uiso 1 1 calc R . .
H12B H 0.7136 0.7381 0.6248 0.044 Uiso 1 1 calc R . .
H12C H 0.7241 0.7783 0.6251 0.044 Uiso 1 1 calc R . .
N3 N 0.7500 0.2500 0.2631(6) 0.0256(12) Uani 1 2 d S . .
C13 C 0.77568(16) 0.23095(17) 0.3383(6) 0.0346(12) Uani 1 1 d . . .
H13A H 0.7927 0.2192 0.2878 0.052 Uiso 1 1 calc R . .
H13B H 0.7635 0.2137 0.3863 0.052 Uiso 1 1 calc R . .
H13C H 0.7877 0.2475 0.3898 0.052 Uiso 1 1 calc R . .
C14 C 0.76905(19) 0.27543(18) 0.1873(6) 0.0400(14) Uani 1 1 d . . .
H14A H 0.7856 0.2630 0.1370 0.060 Uiso 1 1 calc R . .
H14B H 0.7817 0.2919 0.2373 0.060 Uiso 1 1 calc R . .
H14C H 0.7524 0.2881 0.1380 0.060 Uiso 1 1 calc R . .
N4 N 0.48847(13) 0.99387(12) 0.2270(4) 0.0280(9) Uani 1 1 d . . .
C15 C 0.5209(2) 0.98283(18) 0.1687(7) 0.0446(17) Uani 1 1 d . . .
H15A H 0.5320 1.0030 0.1317 0.067 Uiso 1 1 calc R . .
H15B H 0.5155 0.9654 0.1084 0.067 Uiso 1 1 calc R . .
H15C H 0.5367 0.9727 0.2272 0.067 Uiso 1 1 calc R . .
C16 C 0.4971(2) 1.02052(19) 0.3167(6) 0.0470(18) Uani 1 1 d . . .
H16A H 0.5125 1.0104 0.3761 0.070 Uiso 1 1 calc R . .
H16B H 0.4756 1.0286 0.3545 0.070 Uiso 1 1 calc R . .
H16C H 0.5087 1.0402 0.2786 0.070 Uiso 1 1 calc R . .
C17 C 0.4635(2) 1.0097(2) 0.1423(7) 0.0513(19) Uani 1 1 d . . .
H17A H 0.4746 1.0294 0.1023 0.077 Uiso 1 1 calc R . .
H17B H 0.4429 1.0179 0.1849 0.077 Uiso 1 1 calc R . .
H17C H 0.4566 0.9923 0.0838 0.077 Uiso 1 1 calc R . .
C18 C 0.4722(2) 0.96278(19) 0.2834(7) 0.0480(18) Uani 1 1 d . . .
H18A H 0.4681 0.9449 0.2236 0.072 Uiso 1 1 calc R . .
H18B H 0.4500 0.9695 0.3193 0.072 Uiso 1 1 calc R . .
H18C H 0.4878 0.9536 0.3443 0.072 Uiso 1 1 calc R . .
O1W O 0.79667(11) 0.88801(13) 0.2023(4) 0.0376(10) Uani 1 1 d . . .
O2W O 0.88983(13) 0.98292(12) 0.2261(4) 0.0379(10) Uani 1 1 d . . .
O3W O 0.67069(12) 0.88239(13) 0.1518(4) 0.0395(10) Uani 1 1 d . . .
O4W O 0.88977(15) 0.98948(13) 0.9032(4) 0.0449(12) Uani 1 1 d . . .
O5W O 0.78104(13) 0.88403(14) 0.8765(4) 0.0428(11) Uani 1 1 d . . .
O6W O 0.63396(14) 0.00998(12) 0.7720(4) 0.0408(11) Uani 1 1 d . . .
O7W O 0.68088(12) 0.12106(18) 0.1663(4) 0.0555(16) Uani 1 1 d . . .
O8W O 0.79021(14) 0.07314(13) 0.2220(5) 0.0449(11) Uani 1 1 d . . .
O9W O 0.96303(15) 0.85886(14) 0.5433(5) 0.0510(13) Uani 1 1 d . . .
O10W O 0.53168(13) 0.15802(16) 0.6135(5) 0.0506(13) Uani 1 1 d . . .
O11W O 0.94788(16) 0.80040(15) 0.4051(6) 0.0575(15) Uani 1 1 d . . .
O12W O 0.65897(15) 0.14281(19) 0.8231(5) 0.0620(17) Uani 1 1 d . . .
O13W O 0.68064(18) 0.00210(17) 0.2505(6) 0.0628(16) Uani 1 1 d . . .
O14W O 0.78598(14) 0.12451(17) 0.0534(6) 0.0570(15) Uani 1 1 d . . .
O15W O 0.72137(17) 0.14987(19) 0.9913(6) 0.0665(17) Uani 1 1 d . . .
O16W O 0.61500(19) 0.05641(17) 0.9433(6) 0.0669(18) Uani 1 1 d . . .
O17W O 0.77139(19) 0.9409(2) 0.0244(6) 0.078(2) Uani 1 1 d . . .
O18W O 0.6093(2) 0.00755(17) 0.1259(5) 0.082(2) Uani 1 1 d . . .
O19W O 0.7143(4) 0.0743(4) 0.8855(12) 0.066(2) Uani 0.50 1 d P . .
O20W O 0.69509(19) 0.0440(2) 0.6798(9) 0.111(4) Uani 1 1 d . . .
O21W O 0.4992(3) 0.1894(2) 0.4224(8) 0.102(3) Uani 1 1 d . . .
O22W O 0.7361(4) 0.0475(3) 0.3759(14) 0.071(4) Uani 0.50 1 d P . .
O23W O 0.7220(3) 0.8503(4) -0.0099(13) 0.056(3) Uani 0.50 1 d P . .
O24W O 0.6797(3) 0.0828(3) 0.9112(12) 0.062(3) Uani 0.50 1 d P . .
O25W O 0.7371(4) 0.8565(4) 0.0531(16) 0.074(4) Uani 0.50 1 d P . .
O26W O 0.6793(4) 0.0562(4) 0.0809(14) 0.080(4) Uani 0.50 1 d P . .
O27W O 0.78964(19) 0.0791(3) 0.8545(6) 0.098(3) Uani 1 1 d . . .
O28W O 0.7141(4) 0.0593(4) 0.2916(13) 0.066(2) Uani 0.50 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 0.01593(17) 0.02125(19) 0.0242(2) 0.00255(15) -0.00107(14) -0.00135(14)
Mo2 0.02107(19) 0.02052(18) 0.02088(19) 0.00193(15) -0.00084(15) -0.00046(14)
Mo3 0.0278(2) 0.02101(19) 0.02120(19) 0.00111(15) 0.00066(16) -0.00426(16)
Mo4 0.02229(19) 0.02010(19) 0.0238(2) 0.00029(15) 0.00131(15) -0.00213(15)
Mo5 0.01894(18) 0.01814(18) 0.0243(2) -0.00029(15) 0.00146(15) 0.00117(14)
Mo6 0.0213(2) 0.0323(2) 0.0222(2) -0.00097(17) 0.00114(16) 0.00990(17)
Mo7 0.01848(17) 0.01705(17) 0.02054(18) -0.00134(14) -0.00038(14) 0.00069(13)
Mo8 0.01725(17) 0.01810(18) 0.02355(19) -0.00072(15) -0.00131(14) -0.00012(14)
Mo9 0.01798(18) 0.01882(18) 0.0245(2) -0.00054(15) -0.00162(15) -0.00076(14)
Mo10 0.01949(18) 0.01811(18) 0.02323(19) 0.00000(15) -0.00139(15) -0.00080(14)
Mo11 0.01807(18) 0.01983(18) 0.02343(19) 0.00083(15) -0.00073(15) -0.00032(14)
Mo12 0.01779(18) 0.02233(19) 0.0247(2) 0.00148(15) -0.00053(15) -0.00002(14)
S1 0.0272(6) 0.0243(6) 0.0219(6) 0.0005(4) -0.0017(5) 0.0005(5)
S2 0.0233(6) 0.0271(6) 0.0220(6) 0.0046(5) 0.0020(4) 0.0015(5)
S3 0.0349(7) 0.0240(6) 0.0219(6) 0.0021(5) 0.0018(5) -0.0047(5)
S4 0.0385(7) 0.0271(6) 0.0214(6) -0.0003(5) 0.0022(5) -0.0094(5)
S5 0.0218(5) 0.0288(6) 0.0231(6) 0.0003(5) 0.0014(4) 0.0029(5)
S6 0.0259(6) 0.0318(6) 0.0220(6) -0.0008(5) 0.0021(5) 0.0075(5)
S7 0.0256(6) 0.0234(6) 0.0206(5) -0.0007(4) 0.0021(4) 0.0036(4)
S8 0.0280(6) 0.0209(5) 0.0214(5) -0.0025(4) -0.0030(5) 0.0022(4)
S9 0.0240(6) 0.0238(6) 0.0233(6) -0.0029(4) 0.0020(4) -0.0047(4)
S10 0.0260(6) 0.0246(6) 0.0222(6) -0.0001(4) -0.0021(5) -0.0036(5)
S11 0.0194(5) 0.0369(7) 0.0229(6) 0.0001(5) 0.0000(4) -0.0016(5)
S12 0.0211(6) 0.0321(6) 0.0235(6) 0.0019(5) -0.0002(4) 0.0005(5)
O1 0.0205(17) 0.031(2) 0.040(2) 0.0031(17) -0.0036(16) -0.0061(15)
O2 0.0235(18) 0.034(2) 0.036(2) 0.0026(17) -0.0021(16) 0.0056(15)
O3 0.030(2) 0.034(2) 0.034(2) 0.0016(17) -0.0011(17) -0.0061(17)
O4 0.0255(18) 0.0270(19) 0.036(2) -0.0016(16) 0.0000(16) 0.0001(15)
O5 0.0254(18) 0.0215(17) 0.037(2) -0.0014(15) 0.0005(16) -0.0004(14)
O6 0.0269(19) 0.036(2) 0.034(2) -0.0047(17) 0.0000(16) 0.0069(16)
O7 0.0282(19) 0.0221(17) 0.034(2) 0.0008(15) -0.0016(16) 0.0009(14)
O8 0.0227(18) 0.0273(19) 0.041(2) 0.0008(17) -0.0025(16) -0.0047(15)
O9 0.0247(18) 0.0278(19) 0.041(2) 0.0000(17) -0.0062(17) 0.0035(15)
O10 0.032(2) 0.0218(18) 0.042(2) 0.0016(16) -0.0008(18) 0.0044(15)
O11 0.029(2) 0.0246(19) 0.040(2) 0.0018(16) 0.0016(17) 0.0026(15)
O12 0.0274(19) 0.0241(18) 0.039(2) 0.0003(16) -0.0001(17) 0.0004(15)
O13 0.0181(16) 0.0232(17) 0.0266(18) -0.0008(14) -0.0039(13) -0.0007(13)
O14 0.0179(16) 0.0244(17) 0.0294(19) 0.0051(14) 0.0013(14) 0.0012(13)
O15 0.0177(16) 0.0261(18) 0.0271(18) 0.0040(14) -0.0018(13) -0.0030(13)
O16 0.046(2) 0.0197(17) 0.0221(18) 0.0015(14) 0.0002(16) -0.0038(16)
O17 0.034(2) 0.0213(17) 0.0203(17) 0.0017(13) -0.0019(14) 0.0001(14)
O18 0.0194(17) 0.0291(19) 0.033(2) -0.0005(16) -0.0016(15) -0.0004(14)
O19 0.0231(17) 0.0253(18) 0.0284(19) 0.0033(15) -0.0017(14) -0.0017(14)
O20 0.0221(17) 0.0229(17) 0.0280(18) -0.0050(14) 0.0039(14) -0.0015(13)
O21 0.051(3) 0.0240(19) 0.031(2) -0.0001(16) 0.0072(19) -0.0001(18)
O22 0.059(4) 0.064(4) 0.092(5) -0.009(4) -0.001(4) -0.001(3)
O23 0.0253(17) 0.0266(18) 0.0194(16) -0.0026(14) -0.0029(13) 0.0078(14)
O24 0.0209(16) 0.0247(17) 0.0243(17) 0.0002(14) 0.0009(13) 0.0044(13)
O25 0.0229(17) 0.0201(17) 0.036(2) -0.0035(15) -0.0011(15) 0.0001(13)
O26 0.0198(16) 0.0200(16) 0.0280(18) 0.0003(14) 0.0029(14) -0.0001(13)
O27 0.0216(16) 0.0179(15) 0.0266(18) -0.0004(13) -0.0054(14) 0.0008(13)
O28 0.0178(15) 0.0227(16) 0.0231(17) -0.0024(13) -0.0028(13) 0.0019(13)
O29 0.0231(17) 0.0310(19) 0.0257(18) 0.0045(15) -0.0009(14) -0.0074(15)
O30 0.0215(17) 0.035(2) 0.0254(18) -0.0028(15) -0.0008(14) -0.0058(15)
C1 0.020(2) 0.027(2) 0.019(2) 0.0003(18) -0.0001(17) -0.0025(18)
C2 0.018(2) 0.025(2) 0.029(2) 0.0012(19) -0.0014(18) -0.0046(17)
C3 0.019(2) 0.033(3) 0.026(2) -0.003(2) -0.0005(18) -0.0020(19)
C4 0.019(2) 0.024(2) 0.025(2) -0.0020(18) 0.0008(18) -0.0031(17)
C5 0.018(2) 0.020(2) 0.025(2) -0.0021(17) -0.0011(17) 0.0011(16)
C6 0.020(2) 0.028(2) 0.027(2) 0.000(2) -0.0024(19) -0.0017(18)
C7 0.019(2) 0.029(2) 0.023(2) 0.0021(19) 0.0009(18) -0.0013(18)
C8 0.017(2) 0.027(2) 0.019(2) -0.0035(18) 0.0019(16) -0.0040(17)
C9 0.025(3) 0.046(3) 0.028(3) 0.000(2) 0.005(2) -0.006(2)
C10 0.029(3) 0.045(3) 0.029(3) 0.000(2) 0.008(2) -0.007(2)
N1 0.030(3) 0.030(3) 0.025(4) 0.000 0.000 0.000
C11 0.056(5) 0.121(10) 0.063(6) -0.002(6) 0.023(5) 0.004(6)
N2 0.023(2) 0.023(2) 0.022(4) 0.000 0.000 0.000
C12 0.026(2) 0.033(3) 0.029(3) 0.001(2) -0.004(2) 0.002(2)
N3 0.024(3) 0.029(3) 0.024(3) 0.000 0.000 -0.003(2)
C13 0.030(3) 0.037(3) 0.037(3) 0.003(2) -0.006(2) 0.003(2)
C14 0.046(4) 0.036(3) 0.039(3) 0.004(3) 0.011(3) -0.006(3)
N4 0.036(2) 0.022(2) 0.026(2) 0.0015(17) 0.0016(19) -0.0006(18)
C15 0.051(4) 0.034(3) 0.049(4) -0.006(3) 0.023(3) -0.006(3)
C16 0.068(5) 0.038(3) 0.035(3) -0.012(3) -0.008(3) 0.017(3)
C17 0.070(5) 0.038(4) 0.046(4) 0.007(3) -0.027(4) 0.000(3)
C18 0.045(4) 0.040(4) 0.059(5) 0.022(3) 0.014(3) -0.001(3)
O1W 0.027(2) 0.052(3) 0.034(2) -0.005(2) 0.0027(17) 0.0024(19)
O2W 0.052(3) 0.032(2) 0.030(2) -0.0064(17) 0.0012(19) -0.0009(19)
O3W 0.038(2) 0.048(3) 0.032(2) -0.001(2) -0.0078(19) 0.000(2)
O4W 0.065(3) 0.038(2) 0.032(2) 0.0034(19) 0.004(2) 0.002(2)
O5W 0.043(3) 0.057(3) 0.028(2) -0.001(2) -0.0024(19) 0.016(2)
O6W 0.054(3) 0.036(2) 0.032(2) -0.0011(18) -0.004(2) 0.005(2)
O7W 0.026(2) 0.110(5) 0.030(2) -0.003(3) -0.0017(18) -0.011(3)
O8W 0.054(3) 0.039(3) 0.041(3) -0.005(2) -0.003(2) 0.007(2)
O9W 0.057(3) 0.048(3) 0.048(3) -0.008(2) -0.012(3) 0.017(2)
O10W 0.032(2) 0.077(4) 0.043(3) -0.004(3) 0.004(2) -0.006(2)
O11W 0.061(4) 0.051(3) 0.061(4) -0.012(3) 0.002(3) 0.004(3)
O12W 0.051(3) 0.103(5) 0.033(3) -0.016(3) 0.011(2) -0.001(3)
O13W 0.071(4) 0.058(4) 0.060(4) 0.008(3) 0.005(3) 0.015(3)
O14W 0.039(3) 0.068(4) 0.065(4) 0.017(3) 0.004(3) -0.011(3)
O15W 0.055(4) 0.085(5) 0.059(4) 0.016(3) -0.003(3) 0.000(3)
O16W 0.082(5) 0.057(4) 0.061(4) -0.019(3) 0.006(3) 0.024(3)
O17W 0.071(4) 0.098(6) 0.065(4) -0.037(4) -0.013(3) 0.018(4)
O18W 0.165(8) 0.052(4) 0.031(3) 0.002(3) 0.008(4) 0.009(4)
O19W 0.069(6) 0.064(6) 0.066(6) 0.002(5) -0.005(5) -0.008(5)
O20W 0.062(4) 0.117(7) 0.153(8) 0.093(6) 0.045(5) 0.038(4)
O21W 0.156(9) 0.066(5) 0.083(6) 0.002(4) -0.049(6) -0.009(5)
O22W 0.068(8) 0.045(6) 0.101(11) -0.006(7) 0.032(8) 0.003(6)
O23W 0.049(7) 0.058(7) 0.062(8) -0.007(6) -0.002(6) 0.005(6)
O24W 0.064(8) 0.059(7) 0.063(8) -0.016(6) 0.001(6) 0.017(6)
O25W 0.071(10) 0.065(9) 0.086(11) 0.006(8) 0.020(8) 0.013(7)
O26W 0.089(11) 0.078(10) 0.072(9) -0.004(8) 0.024(8) -0.002(8)
O27W 0.063(4) 0.195(9) 0.037(3) 0.028(4) 0.011(3) 0.049(5)
O28W 0.069(6) 0.064(6) 0.066(6) 0.002(5) -0.005(5) -0.008(5)

_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 1.688(4) . ?
Mo1 O13 2.118(4) . ?
Mo1 O14 2.130(4) . ?
Mo1 S2 2.3173(14) . ?
Mo1 S1 2.3200(14) . ?
Mo1 O15 2.361(4) . ?
Mo1 Mo2 2.7937(6) . ?
Mo2 O2 1.680(4) . ?
Mo2 O17 2.085(4) . ?
Mo2 O16 2.087(4) . ?
Mo2 S1 2.3178(14) . ?
Mo2 S2 2.3227(13) . ?
Mo2 O18 2.473(4) . ?
Mo3 O3 1.688(4) . ?
Mo3 O17 2.069(4) . ?
Mo3 O16 2.074(4) . ?
Mo3 S3 2.2947(14) . ?
Mo3 S4 2.3158(14) . ?
Mo3 Mo4 2.8189(6) . ?
Mo4 O4 1.680(4) . ?
Mo4 O19 2.086(4) . ?
Mo4 O20 2.105(4) . ?
Mo4 S4 2.3131(14) . ?
Mo4 S3 2.3174(14) . ?
Mo4 O21 2.477(5) . ?
Mo5 O5 1.682(4) . ?
Mo5 O19 2.086(4) . ?
Mo5 O20 2.095(4) . ?
Mo5 S5 2.3147(14) . ?
Mo5 S6 2.3184(14) . ?
Mo5 Mo6 2.8325(6) . ?
Mo6 O6 1.688(5) . ?
Mo6 O24 2.064(4) . ?
Mo6 O23 2.085(4) . ?
Mo6 S5 2.3137(14) . ?
Mo6 S6 2.3194(14) . ?
Mo6 O22 2.497(7) . ?
Mo7 O7 1.695(4) . ?
Mo7 O24 2.083(4) . ?
Mo7 O23 2.120(4) . ?
Mo7 S8 2.3099(13) . ?
Mo7 S7 2.3214(13) . ?
Mo7 O25 2.344(4) . ?
Mo7 Mo8 2.8096(6) . ?
Mo8 O8 1.696(4) . ?
Mo8 O27 2.090(4) . ?
Mo8 O26 2.103(4) . ?
Mo8 S8 2.3153(14) . ?
Mo8 S7 2.3247(14) . ?
Mo8 O28 2.389(4) . ?
Mo9 O9 1.680(4) . ?
Mo9 O27 2.072(4) . ?
Mo9 O26 2.079(4) . ?
Mo9 S9 2.3148(14) . ?
Mo9 S10 2.3264(14) . ?
Mo9 O28 2.511(3) . ?
Mo9 Mo10 2.8081(6) . ?
Mo10 O10 1.686(4) . ?
Mo10 O29 2.055(4) . ?
Mo10 O30 2.066(4) . ?
Mo10 S9 2.2992(14) . ?
Mo10 S10 2.3038(14) . ?
Mo11 O11 1.680(4) . ?
Mo11 O29 2.054(4) . ?
Mo11 O30 2.057(4) . ?
Mo11 S11 2.3000(14) . ?
Mo11 S12 2.3124(14) . ?
Mo11 Mo12 2.8011(6) . ?
Mo12 O12 1.676(4) . ?
Mo12 O13 2.108(4) . ?
Mo12 O14 2.108(4) . ?
Mo12 S11 2.3099(14) . ?
Mo12 S12 2.3187(14) . ?
Mo12 O15 2.446(4) . ?
O15 C1 1.269(6) . ?
O18 C1 1.263(6) . ?
O25 C8 1.272(6) . ?
O28 C8 1.250(6) . ?
C1 C2 1.509(7) . ?
C2 C3 1.390(7) . ?
C2 C7 1.402(7) . ?
C3 C4 1.395(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(7) . ?
C4 C9 1.503(8) . ?
C5 C6 1.402(7) . ?
C5 C8 1.506(7) . ?
C6 C7 1.401(7) . ?
C6 H6 0.9500 . ?
C7 C10 1.506(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N1 C11 1.474(9) 2_665 ?
N1 C11 1.474(9) . ?
N1 C11 1.474(9) 7_576 ?
N1 C11 1.474(9) 8_756 ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N2 C12 1.501(6) 2_665 ?
N2 C12 1.501(6) . ?
N2 C12 1.501(5) 7_577 ?
N2 C12 1.501(5) 8_757 ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N3 C14 1.495(7) 2_655 ?
N3 C14 1.495(7) . ?
N3 C13 1.497(7) . ?
N3 C13 1.497(7) 2_655 ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N4 C15 1.474(8) . ?
N4 C16 1.482(8) . ?
N4 C17 1.490(8) . ?
N4 C18 1.495(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O19W O24W 1.399(18) . ?
O22W O28W 1.36(2) . ?
O23W O25W 0.954(19) . ?

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 101.51(18) . . ?
O1 Mo1 O14 98.67(17) . . ?
O13 Mo1 O14 70.48(14) . . ?
O1 Mo1 S2 102.98(16) . . ?
O13 Mo1 S2 148.90(10) . . ?
O14 Mo1 S2 87.08(11) . . ?
O1 Mo1 S1 101.67(15) . . ?
O13 Mo1 S1 87.82(11) . . ?
O14 Mo1 S1 152.80(11) . . ?
S2 Mo1 S1 105.54(5) . . ?
O1 Mo1 O15 168.86(17) . . ?
O13 Mo1 O15 70.39(14) . . ?
O14 Mo1 O15 71.67(13) . . ?
S2 Mo1 O15 82.46(10) . . ?
S1 Mo1 O15 85.96(10) . . ?
O1 Mo1 Mo2 104.83(14) . . ?
O13 Mo1 Mo2 136.09(10) . . ?
O14 Mo1 Mo2 137.07(11) . . ?
S2 Mo1 Mo2 53.07(3) . . ?
S1 Mo1 Mo2 52.92(3) . . ?
O15 Mo1 Mo2 86.23(9) . . ?
O2 Mo2 O17 100.52(19) . . ?
O2 Mo2 O16 98.63(19) . . ?
O17 Mo2 O16 69.00(15) . . ?
O2 Mo2 S1 101.55(15) . . ?
O17 Mo2 S1 150.71(12) . . ?
O16 Mo2 S1 88.79(12) . . ?
O2 Mo2 S2 99.65(15) . . ?
O17 Mo2 S2 89.51(11) . . ?
O16 Mo2 S2 153.97(12) . . ?
S1 Mo2 S2 105.44(5) . . ?
O2 Mo2 O18 177.60(18) . . ?
O17 Mo2 O18 77.18(15) . . ?
O16 Mo2 O18 79.96(16) . . ?
S1 Mo2 O18 80.40(10) . . ?
S2 Mo2 O18 81.08(10) . . ?
O2 Mo2 Mo1 101.86(15) . . ?
O17 Mo2 Mo1 138.79(10) . . ?
O16 Mo2 Mo1 139.39(12) . . ?
S1 Mo2 Mo1 53.00(3) . . ?
S2 Mo2 Mo1 52.89(4) . . ?
O18 Mo2 Mo1 80.41(9) . . ?
O3 Mo3 O17 108.39(19) . . ?
O3 Mo3 O16 106.7(2) . . ?
O17 Mo3 O16 69.54(15) . . ?
O3 Mo3 S3 105.85(15) . . ?
O17 Mo3 S3 141.59(12) . . ?
O16 Mo3 S3 84.43(11) . . ?
O3 Mo3 S4 104.05(16) . . ?
O17 Mo3 S4 84.76(11) . . ?
O16 Mo3 S4 144.73(13) . . ?
S3 Mo3 S4 103.38(5) . . ?
O3 Mo3 Mo4 103.27(15) . . ?
O17 Mo3 Mo4 131.82(11) . . ?
O16 Mo3 Mo4 133.00(12) . . ?
S3 Mo3 Mo4 52.69(4) . . ?
S4 Mo3 Mo4 52.44(4) . . ?
O4 Mo4 O19 102.39(18) . . ?
O4 Mo4 O20 99.11(17) . . ?
O19 Mo4 O20 69.78(15) . . ?
O4 Mo4 S4 102.88(15) . . ?
O19 Mo4 S4 149.09(11) . . ?
O20 Mo4 S4 88.86(11) . . ?
O4 Mo4 S3 103.40(15) . . ?
O19 Mo4 S3 88.34(12) . . ?
O20 Mo4 S3 151.50(11) . . ?
S4 Mo4 S3 102.76(5) . . ?
O4 Mo4 O21 168.73(17) . . ?
O19 Mo4 O21 69.62(15) . . ?
O20 Mo4 O21 70.92(14) . . ?
S4 Mo4 O21 82.62(11) . . ?
S3 Mo4 O21 84.69(11) . . ?
O4 Mo4 Mo3 100.17(14) . . ?
O19 Mo4 Mo3 137.99(11) . . ?
O20 Mo4 Mo3 139.79(11) . . ?
S4 Mo4 Mo3 52.53(4) . . ?
S3 Mo4 Mo3 51.96(3) . . ?
O21 Mo4 Mo3 90.99(10) . . ?
O5 Mo5 O19 102.28(18) . . ?
O5 Mo5 O20 99.29(17) . . ?
O19 Mo5 O20 69.96(15) . . ?
O5 Mo5 S5 103.05(15) . . ?
O19 Mo5 S5 87.17(12) . . ?
O20 Mo5 S5 150.94(11) . . ?
O5 Mo5 S6 103.20(15) . . ?
O19 Mo5 S6 149.28(11) . . ?
O20 Mo5 S6 89.18(12) . . ?
S5 Mo5 S6 103.40(5) . . ?
O5 Mo5 Mo6 102.02(14) . . ?
O19 Mo5 Mo6 136.41(11) . . ?
O20 Mo5 Mo6 139.29(11) . . ?
S5 Mo5 Mo6 52.25(4) . . ?
S6 Mo5 Mo6 52.37(3) . . ?
O6 Mo6 O24 101.89(18) . . ?
O6 Mo6 O23 98.68(18) . . ?
O24 Mo6 O23 71.25(14) . . ?
O6 Mo6 S5 102.01(15) . . ?
O24 Mo6 S5 150.20(11) . . ?
O23 Mo6 S5 87.76(11) . . ?
O6 Mo6 S6 103.44(15) . . ?
O24 Mo6 S6 88.02(11) . . ?
O23 Mo6 S6 152.38(11) . . ?
S5 Mo6 S6 103.40(5) . . ?
O6 Mo6 O22 172.7(2) . . ?
O24 Mo6 O22 74.1(2) . . ?
O23 Mo6 O22 74.4(2) . . ?
S5 Mo6 O22 80.14(19) . . ?
S6 Mo6 O22 82.62(18) . . ?
O6 Mo6 Mo5 101.35(14) . . ?
O24 Mo6 Mo5 137.74(10) . . ?
O23 Mo6 Mo5 138.12(10) . . ?
S5 Mo6 Mo5 52.28(3) . . ?
S6 Mo6 Mo5 52.34(4) . . ?
O22 Mo6 Mo5 85.48(16) . . ?
O7 Mo7 O24 99.16(17) . . ?
O7 Mo7 O23 95.34(17) . . ?
O24 Mo7 O23 70.19(14) . . ?
O7 Mo7 S8 101.19(14) . . ?
O24 Mo7 S8 89.77(11) . . ?
O23 Mo7 S8 155.88(11) . . ?
O7 Mo7 S7 100.57(15) . . ?
O24 Mo7 S7 152.21(11) . . ?
O23 Mo7 S7 88.61(10) . . ?
S8 Mo7 S7 105.29(5) . . ?
O7 Mo7 O25 174.17(16) . . ?
O24 Mo7 O25 76.63(14) . . ?
O23 Mo7 O25 79.49(15) . . ?
S8 Mo7 O25 82.97(11) . . ?
S7 Mo7 O25 82.10(10) . . ?
O7 Mo7 Mo8 103.90(13) . . ?
O24 Mo7 Mo8 138.81(10) . . ?
O23 Mo7 Mo8 139.12(10) . . ?
S8 Mo7 Mo8 52.68(3) . . ?
S7 Mo7 Mo8 52.85(3) . . ?
O25 Mo7 Mo8 81.86(9) . . ?
O8 Mo8 O27 100.07(17) . . ?
O8 Mo8 O26 100.93(18) . . ?
O27 Mo8 O26 69.71(14) . . ?
O8 Mo8 S8 103.59(15) . . ?
O27 Mo8 S8 87.20(11) . . ?
O26 Mo8 S8 148.82(11) . . ?
O8 Mo8 S7 101.26(15) . . ?
O27 Mo8 S7 152.04(10) . . ?
O26 Mo8 S7 88.60(11) . . ?
S8 Mo8 S7 105.01(5) . . ?
O8 Mo8 O28 169.60(16) . . ?
O27 Mo8 O28 72.21(13) . . ?
O26 Mo8 O28 70.10(13) . . ?
S8 Mo8 O28 83.31(9) . . ?
S7 Mo8 O28 84.14(9) . . ?
O8 Mo8 Mo7 106.50(14) . . ?
O27 Mo8 Mo7 135.55(10) . . ?
O26 Mo8 Mo7 135.79(10) . . ?
S8 Mo8 Mo7 52.51(3) . . ?
S7 Mo8 Mo7 52.74(3) . . ?
O28 Mo8 Mo7 83.86(8) . . ?
O9 Mo9 O27 99.45(17) . . ?
O9 Mo9 O26 102.58(18) . . ?
O27 Mo9 O26 70.54(15) . . ?
O9 Mo9 S9 102.67(15) . . ?
O27 Mo9 S9 151.87(11) . . ?
O26 Mo9 S9 87.75(11) . . ?
O9 Mo9 S10 104.84(16) . . ?
O27 Mo9 S10 88.35(11) . . ?
O26 Mo9 S10 147.72(11) . . ?
S9 Mo9 S10 102.39(5) . . ?
O9 Mo9 O28 167.38(16) . . ?
O27 Mo9 O28 69.91(13) . . ?
O26 Mo9 O28 67.96(13) . . ?
S9 Mo9 O28 85.71(9) . . ?
S10 Mo9 O28 82.16(9) . . ?
O9 Mo9 Mo10 99.80(14) . . ?
O27 Mo9 Mo10 139.50(11) . . ?
O26 Mo9 Mo10 137.65(11) . . ?
S9 Mo9 Mo10 52.26(3) . . ?
S10 Mo9 Mo10 52.30(3) . . ?
O28 Mo9 Mo10 92.78(8) . . ?
O10 Mo10 O29 108.54(19) . . ?
O10 Mo10 O30 104.79(19) . . ?
O29 Mo10 O30 68.73(15) . . ?
O10 Mo10 S9 105.30(16) . . ?
O29 Mo10 S9 83.19(11) . . ?
O30 Mo10 S9 143.97(12) . . ?
O10 Mo10 S10 105.59(16) . . ?
O29 Mo10 S10 141.97(12) . . ?
O30 Mo10 S10 86.86(11) . . ?
S9 Mo10 S10 103.58(5) . . ?
O10 Mo10 Mo9 102.73(15) . . ?
O29 Mo10 Mo9 131.41(11) . . ?
O30 Mo10 Mo9 136.22(11) . . ?
S9 Mo10 Mo9 52.77(3) . . ?
S10 Mo10 Mo9 53.03(4) . . ?
O11 Mo11 O29 105.03(19) . . ?
O11 Mo11 O30 106.69(19) . . ?
O29 Mo11 O30 68.91(16) . . ?
O11 Mo11 S11 105.57(16) . . ?
O29 Mo11 S11 84.44(11) . . ?
O30 Mo11 S11 142.36(12) . . ?
O11 Mo11 S12 105.46(15) . . ?
O29 Mo11 S12 145.10(12) . . ?
O30 Mo11 S12 86.33(11) . . ?
S11 Mo11 S12 103.22(5) . . ?
O11 Mo11 Mo12 102.26(15) . . ?
O29 Mo11 Mo12 134.08(11) . . ?
O30 Mo11 Mo12 135.11(11) . . ?
S11 Mo11 Mo12 52.74(3) . . ?
S12 Mo11 Mo12 52.88(4) . . ?
O12 Mo12 O13 97.99(18) . . ?
O12 Mo12 O14 96.63(18) . . ?
O13 Mo12 O14 71.08(15) . . ?
O12 Mo12 S11 104.05(15) . . ?
O13 Mo12 S11 88.54(11) . . ?
O14 Mo12 S11 152.82(11) . . ?
O12 Mo12 S12 103.38(16) . . ?
O13 Mo12 S12 152.45(11) . . ?
O14 Mo12 S12 89.18(11) . . ?
S11 Mo12 S12 102.72(5) . . ?
O12 Mo12 O15 163.57(16) . . ?
O13 Mo12 O15 68.82(13) . . ?
O14 Mo12 O15 70.28(13) . . ?
S11 Mo12 O15 85.90(10) . . ?
S12 Mo12 O15 86.76(10) . . ?
O12 Mo12 Mo11 99.18(14) . . ?
O13 Mo12 Mo11 140.13(10) . . ?
O14 Mo12 Mo11 141.14(11) . . ?
S11 Mo12 Mo11 52.42(4) . . ?
S12 Mo12 Mo11 52.68(3) . . ?
O15 Mo12 Mo11 97.25(8) . . ?
Mo2 S1 Mo1 74.08(4) . . ?
Mo1 S2 Mo2 74.04(4) . . ?
Mo3 S3 Mo4 75.35(4) . . ?
Mo4 S4 Mo3 75.03(4) . . ?
Mo6 S5 Mo5 75.47(4) . . ?
Mo5 S6 Mo6 75.29(4) . . ?
Mo7 S7 Mo8 74.42(4) . . ?
Mo7 S8 Mo8 74.81(4) . . ?
Mo10 S9 Mo9 74.98(4) . . ?
Mo10 S10 Mo9 74.67(4) . . ?
Mo11 S11 Mo12 74.84(4) . . ?
Mo11 S12 Mo12 74.44(4) . . ?
Mo12 O13 Mo1 101.50(16) . . ?
Mo12 O14 Mo1 101.09(16) . . ?
C1 O15 Mo1 124.0(3) . . ?
C1 O15 Mo12 150.1(3) . . ?
Mo1 O15 Mo12 85.81(12) . . ?
Mo3 O16 Mo2 108.53(18) . . ?
Mo3 O17 Mo2 108.76(17) . . ?
C1 O18 Mo2 125.6(3) . . ?
Mo4 O19 Mo5 104.50(17) . . ?
Mo5 O20 Mo4 103.51(16) . . ?
Mo6 O23 Mo7 106.97(16) . . ?
Mo6 O24 Mo7 109.17(17) . . ?
C8 O25 Mo7 127.4(3) . . ?
Mo9 O26 Mo8 102.58(16) . . ?
Mo9 O27 Mo8 103.30(16) . . ?
C8 O28 Mo8 123.2(3) . . ?
C8 O28 Mo9 153.3(3) . . ?
Mo8 O28 Mo9 83.49(11) . . ?
Mo11 O29 Mo10 106.98(17) . . ?
Mo11 O30 Mo10 106.43(18) . . ?
O18 C1 O15 123.5(5) . . ?
O18 C1 C2 116.5(5) . . ?
O15 C1 C2 120.0(5) . . ?
C3 C2 C7 120.8(5) . . ?
C3 C2 C1 117.9(5) . . ?
C7 C2 C1 120.8(5) . . ?
C2 C3 C4 121.9(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 117.6(5) . . ?
C3 C4 C9 121.1(5) . . ?
C5 C4 C9 121.2(5) . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 C8 118.8(4) . . ?
C4 C5 C8 120.1(4) . . ?
C7 C6 C5 121.5(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 117.5(5) . . ?
C6 C7 C10 120.3(5) . . ?
C2 C7 C10 122.2(5) . . ?
O28 C8 O25 123.6(5) . . ?
O28 C8 C5 122.2(5) . . ?
O25 C8 C5 114.2(4) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 N1 C11 108.3(9) 2_665 . ?
C11 N1 C11 110.1(5) 2_665 7_576 ?
C11 N1 C11 110.1(5) . 7_576 ?
C11 N1 C11 110.1(5) 2_665 8_756 ?
C11 N1 C11 110.1(5) . 8_756 ?
C11 N1 C11 108.3(9) 7_576 8_756 ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 N2 C12 110.7(5) 2_665 . ?
C12 N2 C12 108.9(2) 2_665 7_577 ?
C12 N2 C12 108.9(2) . 7_577 ?
C12 N2 C12 108.9(2) 2_665 8_757 ?
C12 N2 C12 108.9(2) . 8_757 ?
C12 N2 C12 110.7(5) 7_577 8_757 ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 N3 C14 109.7(7) 2_655 . ?
C14 N3 C13 109.3(4) 2_655 . ?
C14 N3 C13 109.0(4) . . ?
C14 N3 C13 109.0(4) 2_655 2_655 ?
C14 N3 C13 109.3(4) . 2_655 ?
C13 N3 C13 110.5(7) . 2_655 ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 N4 C16 108.6(6) . . ?
C15 N4 C17 111.9(6) . . ?
C16 N4 C17 107.7(5) . . ?
C15 N4 C18 108.4(5) . . ?
C16 N4 C18 110.7(6) . . ?
C17 N4 C18 109.5(6) . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.914
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.227


data_NMe4_3
_database_code_depnum_ccdc_archive 'CCDC 905721'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H149 F6 Mo16 N2 O89.50 S16'
_chemical_formula_weight         3988.39

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'
F F 0.0171 0.0103 '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   C2/m

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

_cell_length_a                   26.463(4)
_cell_length_b                   19.491(3)
_cell_length_c                   13.3714(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.049(6)
_cell_angle_gamma                90.00
_cell_volume                     6519.1(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      29.94

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3938
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7094
_exptl_absorpt_correction_T_max  0.9299
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 512x512
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            75453
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         30.01
_reflns_number_total             9748
_reflns_number_gt                8163
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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^)+(0.0820P)^2^+39.3330P] 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         9748
_refine_ls_number_parameters     440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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 0.855209(8) 0.072344(11) 0.881494(16) 0.02548(5) Uani 1 1 d . . .
Mo2 Mo 0.784417(8) 0.212682(11) 0.805243(15) 0.02595(5) Uani 1 1 d . . .
Mo3 Mo 0.681465(8) 0.261754(11) 0.692220(15) 0.02456(5) Uani 1 1 d . . .
Mo4 Mo 0.554492(8) 0.300380(10) 0.557282(15) 0.02325(4) Uani 1 1 d . . .
S1 S 0.82540(4) 0.0000 0.98779(7) 0.02887(19) Uani 1 2 d S . .
S2 S 0.85546(3) 0.0000 0.74424(7) 0.02874(19) Uani 1 2 d S . .
S3 S 0.71240(2) 0.22601(3) 0.86708(4) 0.02680(13) Uani 1 1 d . . .
S4 S 0.74555(3) 0.21977(4) 0.62367(5) 0.03352(15) Uani 1 1 d . . .
S5 S 0.48456(2) 0.29171(3) 0.62530(5) 0.02757(13) Uani 1 1 d . . .
O1 O 0.92041(7) 0.08435(11) 0.94969(16) 0.0364(5) Uani 1 1 d . . .
O2 O 0.81636(8) 0.28822(10) 0.83786(15) 0.0348(5) Uani 1 1 d . . .
O3 O 0.69628(7) 0.34618(10) 0.70191(14) 0.0310(4) Uani 1 1 d . . .
O4 O 0.56893(7) 0.38493(9) 0.56930(14) 0.0305(4) Uani 1 1 d . . .
O5 O 0.82329(7) 0.15495(9) 0.94364(13) 0.0271(4) Uani 1 1 d . . .
O6 O 0.84506(7) 0.15484(10) 0.77768(14) 0.0315(4) Uani 1 1 d . . .
O7 O 0.60536(7) 0.26792(9) 0.70336(13) 0.0274(4) Uani 1 1 d . . .
O8 O 0.62614(7) 0.26581(9) 0.53786(13) 0.0273(4) Uani 1 1 d . . .
O9 O 0.75840(7) 0.08938(10) 0.78177(13) 0.0294(4) Uani 1 1 d . . .
O10 O 0.64587(8) 0.14528(10) 0.65885(15) 0.0354(5) Uani 1 1 d . . .
O11 O 0.54334(7) 0.17922(9) 0.54685(14) 0.0297(4) Uani 1 1 d . . .
C1 C 0.5000 0.14936(17) 0.5000 0.0309(8) Uani 1 2 d S . .
C2 C 0.5000 0.07207(16) 0.5000 0.0259(8) Uani 1 2 d S . .
C3 C 0.49205(14) 0.03613(17) 0.4074(2) 0.0468(8) Uani 1 1 d . . .
H3 H 0.4865 0.0603 0.3430 0.056 Uiso 0.50 1 calc PR A 1
C4 C 0.4818(3) 0.0607(3) 0.2928(5) 0.0519(19) Uani 0.50 1 d P . 2
F1 F 0.5100(3) 0.1172(3) 0.2974(4) 0.1246(19) Uani 0.50 1 d P . 2
F2 F 0.4301(3) 0.0728(5) 0.2428(4) 0.142(3) Uani 0.50 1 d P . 2
F3 F 0.4986(3) 0.0198(3) 0.2318(4) 0.140(2) Uani 0.50 1 d P . 2
N1 N 0.51270(14) 0.5000 0.7507(2) 0.0361(8) Uani 1 2 d S . .
C5 C 0.47970(19) 0.5000 0.6367(3) 0.0448(12) Uani 1 2 d S . .
H5A H 0.4432 0.5146 0.6293 0.067 Uiso 0.50 1 calc PR . .
H5B H 0.4789 0.4536 0.6079 0.067 Uiso 0.50 1 calc PR . .
H5C H 0.4953 0.5318 0.5980 0.067 Uiso 0.50 1 calc PR . .
C6 C 0.49882(17) 0.43801(19) 0.8035(3) 0.0573(10) Uani 1 1 d . . .
H6A H 0.5053 0.3964 0.7685 0.086 Uiso 1 1 calc R . .
H6B H 0.4610 0.4400 0.7982 0.086 Uiso 1 1 calc R . .
H6C H 0.5211 0.4372 0.8782 0.086 Uiso 1 1 calc R . .
C7 C 0.5690(2) 0.5000 0.7598(5) 0.071(2) Uani 1 2 d S . .
H7A H 0.5735 0.4775 0.6977 0.106 Uiso 0.50 1 calc PR . .
H7B H 0.5895 0.4751 0.8239 0.106 Uiso 0.50 1 calc PR . .
H7C H 0.5819 0.5474 0.7641 0.106 Uiso 0.50 1 calc PR . .
O1W O 0.58816(8) 0.27609(13) 0.89428(16) 0.0423(5) Uani 1 1 d . . .
O2W O 0.76009(10) 0.11271(11) 0.06391(17) 0.0478(6) Uani 1 1 d . . .
O3W O 0.72007(14) 0.5000 0.8006(3) 0.0521(8) Uani 1 2 d S . .
O4W O 0.68119(11) 0.06765(14) 0.8769(3) 0.0704(8) Uani 1 1 d . . .
O5W O 0.64528(15) 0.5000 0.5964(4) 0.0723(15) Uani 1 2 d S . .
O6W O 0.84359(12) 0.12647(16) 0.5777(2) 0.0590(7) Uani 0.75 1 d P . .
O7W O 0.77876(19) 0.3874(3) 0.6027(4) 0.0490(12) Uani 0.50 1 d P . .
O8W O 0.7261(2) 1.0000 0.6199(4) 0.0357(14) Uani 0.50 2 d SP . .
O9W O 0.8134(2) 0.5000 0.7539(4) 0.057(2) Uani 0.50 2 d SP . .
O10W O 0.62060(17) 0.1583(3) 0.4055(3) 0.0797(16) Uani 0.50 1 d P . .
O11W O 0.47791(17) 0.2856(2) 0.8961(4) 0.0907(10) Uani 0.50 1 d P . .
O12W O 0.7072(2) 0.9339(2) 0.5733(4) 0.0535(14) Uani 0.50 1 d P . .
O13W O 0.4194(2) 0.1307(3) 0.1241(5) 0.0707(19) Uani 0.50 1 d P . .
O14W O 0.3798(3) 0.1397(3) 0.0237(5) 0.080(2) Uani 0.50 1 d P . .
O15W O 0.5337(2) 0.1447(3) 0.2075(5) 0.0695(18) Uani 0.50 1 d P . .
O16W O 0.5784(3) 0.1894(4) 0.1776(5) 0.079(2) Uani 0.50 1 d P . .
O17W O 0.5524(3) 0.9271(4) 0.0518(6) 0.092(3) Uani 0.50 1 d P . .
O18W O 0.5883(3) 0.9392(5) 0.0947(6) 0.100(3) Uani 0.50 1 d P . .
O19W O 0.6239(3) 0.0000 0.4895(7) 0.080(3) Uani 0.50 2 d SP . .
O20W O 0.5635(7) 0.0000 0.3024(10) 0.084(6) Uani 0.25 2 d SP . .
O21W O 0.7197(3) 0.4513(6) 0.5155(7) 0.047(2) Uani 0.25 1 d P . .
O22W O 0.8000(3) 0.3922(4) 0.6565(7) 0.108(3) Uani 0.50 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 0.02478(8) 0.02222(9) 0.02704(8) 0.00010(7) 0.00517(7) -0.00104(7)
Mo2 0.02963(8) 0.02367(9) 0.02408(8) 0.00300(7) 0.00812(7) 0.00199(7)
Mo3 0.02822(8) 0.02292(9) 0.02168(8) 0.00227(7) 0.00695(6) 0.00118(7)
Mo4 0.02757(8) 0.01514(8) 0.02565(8) 0.00008(7) 0.00679(6) -0.00003(7)
S1 0.0365(4) 0.0227(4) 0.0268(3) 0.000 0.0095(3) 0.000
S2 0.0296(3) 0.0273(4) 0.0294(3) 0.000 0.0098(3) 0.000
S3 0.0314(2) 0.0258(3) 0.0231(2) 0.0027(2) 0.00876(18) 0.0029(2)
S4 0.0359(3) 0.0416(3) 0.0242(2) 0.0038(2) 0.0114(2) 0.0074(3)
S5 0.0310(2) 0.0241(3) 0.0267(2) 0.0006(2) 0.00826(19) -0.0003(2)
O1 0.0276(8) 0.0374(10) 0.0384(9) -0.0029(8) 0.0027(7) -0.0035(8)
O2 0.0358(8) 0.0291(9) 0.0378(9) 0.0037(8) 0.0096(7) -0.0014(7)
O3 0.0339(8) 0.0273(8) 0.0302(8) 0.0047(7) 0.0083(6) -0.0004(7)
O4 0.0346(8) 0.0193(7) 0.0356(8) -0.0020(7) 0.0086(6) -0.0036(7)
O5 0.0314(7) 0.0231(7) 0.0243(7) 0.0008(6) 0.0058(6) -0.0002(6)
O6 0.0349(7) 0.0286(8) 0.0338(7) 0.0069(7) 0.0153(6) 0.0039(7)
O7 0.0294(7) 0.0274(8) 0.0250(7) 0.0014(6) 0.0084(6) 0.0010(7)
O8 0.0282(7) 0.0280(8) 0.0232(7) -0.0004(6) 0.0047(6) -0.0004(7)
O9 0.0291(7) 0.0275(8) 0.0295(7) 0.0008(7) 0.0065(6) 0.0037(7)
O10 0.0409(9) 0.0268(8) 0.0353(8) 0.0002(7) 0.0081(7) 0.0023(8)
O11 0.0291(7) 0.0164(7) 0.0389(9) -0.0015(7) 0.0045(7) -0.0020(6)
C1 0.0370(16) 0.0144(13) 0.0396(16) 0.000 0.0103(13) 0.000
C2 0.0245(13) 0.0149(13) 0.0341(15) 0.000 0.0038(12) 0.000
C3 0.0643(17) 0.0382(15) 0.0390(13) 0.0108(12) 0.0185(12) -0.0023(14)
C4 0.076(4) 0.034(3) 0.042(3) 0.000(3) 0.015(3) 0.006(3)
F1 0.298(5) 0.042(2) 0.076(2) -0.0023(18) 0.118(2) -0.042(3)
F2 0.099(4) 0.261(9) 0.054(3) 0.062(4) 0.007(3) 0.040(5)
F3 0.318(6) 0.067(4) 0.072(2) 0.018(2) 0.116(3) 0.050(4)
N1 0.0437(16) 0.0346(16) 0.0268(13) 0.000 0.0072(12) 0.000
C5 0.048(2) 0.056(3) 0.0258(16) 0.000 0.0048(15) 0.000
C6 0.073(2) 0.0444(17) 0.0519(17) 0.0139(15) 0.0165(16) -0.0003(17)
C7 0.035(2) 0.114(5) 0.054(3) 0.000 0.002(2) 0.000
O1W 0.0435(9) 0.0527(12) 0.0342(8) -0.0063(9) 0.0176(7) -0.0027(9)
O2W 0.0797(12) 0.0276(9) 0.0460(9) -0.0020(8) 0.0341(8) 0.0002(9)
O3W 0.0803(17) 0.0336(15) 0.0586(14) 0.000 0.0448(12) 0.000
O4W 0.0759(13) 0.0389(12) 0.1170(18) -0.0079(13) 0.0599(12) -0.0062(11)
O5W 0.0447(18) 0.0413(18) 0.117(3) 0.000 0.007(2) 0.000
O6W 0.1002(14) 0.0427(15) 0.0653(11) 0.0247(11) 0.0696(9) 0.0256(13)
O7W 0.055(2) 0.048(2) 0.048(2) 0.0001(19) 0.0223(17) -0.016(2)
O8W 0.027(2) 0.049(3) 0.032(2) 0.000 0.0106(17) 0.000
O9W 0.027(2) 0.128(7) 0.022(2) 0.000 0.0151(17) 0.000
O10W 0.0401(19) 0.157(4) 0.0282(15) -0.056(2) -0.0078(14) 0.040(2)
O11W 0.1323(19) 0.056(2) 0.147(2) 0.0784(16) 0.1310(14) 0.0723(17)
O12W 0.077(3) 0.036(2) 0.039(2) 0.0063(18) 0.007(2) -0.009(2)
O13W 0.062(3) 0.043(3) 0.103(4) 0.002(3) 0.020(3) -0.001(2)
O14W 0.117(4) 0.070(4) 0.055(3) 0.009(3) 0.030(3) 0.034(3)
O15W 0.060(3) 0.061(3) 0.075(3) -0.006(3) 0.006(3) 0.010(3)
O16W 0.077(3) 0.087(4) 0.080(3) -0.012(3) 0.036(3) -0.022(3)
O17W 0.053(3) 0.101(5) 0.109(5) 0.026(4) 0.010(3) -0.003(3)
O18W 0.076(4) 0.120(6) 0.114(4) 0.053(4) 0.042(3) 0.008(4)
O19W 0.031(3) 0.126(8) 0.070(5) 0.000 -0.004(3) 0.000
O20W 0.091(8) 0.139(17) 0.042(5) 0.000 0.049(5) 0.000
O21W 0.029(3) 0.073(6) 0.044(4) 0.003(4) 0.019(3) 0.013(4)
O22W 0.109(4) 0.063(4) 0.185(6) 0.039(4) 0.093(4) 0.010(3)

_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 1.6842(18) . ?
Mo1 O6 2.0835(19) . ?
Mo1 O5 2.1106(18) . ?
Mo1 S1 2.3156(8) . ?
Mo1 S2 2.3161(8) . ?
Mo1 O9 2.4943(17) . ?
Mo1 Mo1 2.8201(6) 6 ?
Mo2 O2 1.6828(19) . ?
Mo2 O6 2.0900(19) . ?
Mo2 O5 2.1228(16) . ?
Mo2 S4 2.3112(7) . ?
Mo2 S3 2.3262(8) . ?
Mo2 O9 2.4914(19) . ?
Mo2 Mo3 2.8166(5) . ?
Mo3 O3 1.6867(19) . ?
Mo3 O7 2.0710(19) . ?
Mo3 O8 2.1066(16) . ?
Mo3 S3 2.3179(7) . ?
Mo3 S4 2.3238(8) . ?
Mo3 O10 2.443(2) . ?
Mo4 O4 1.6874(17) . ?
Mo4 O7 2.0763(16) . ?
Mo4 O8 2.1064(19) . ?
Mo4 S5 2.3193(8) . ?
Mo4 S5 2.3259(7) 2_656 ?
Mo4 O11 2.3784(17) . ?
Mo4 Mo4 2.7894(6) 2_656 ?
S1 Mo1 2.3156(8) 6 ?
S2 Mo1 2.3161(8) 6 ?
S5 Mo4 2.3260(7) 2_656 ?
O11 C1 1.256(2) . ?
C1 O11 1.256(2) 2_656 ?
C1 C2 1.507(5) . ?
C2 C3 1.378(4) 2_656 ?
C2 C3 1.378(4) . ?
C3 C3 1.409(7) 6 ?
C3 C4 1.543(8) . ?
C3 H3 0.9500 . ?
C4 F3 1.317(10) . ?
C4 F1 1.319(9) . ?
C4 F2 1.334(10) . ?
C4 F3 1.887(9) 6 ?
F1 O15W 1.618(9) . ?
F3 F3 0.772(11) 6 ?
F3 O20W 1.713(17) . ?
F3 C4 1.887(9) 6 ?
N1 C7 1.455(7) . ?
N1 C5 1.489(5) . ?
N1 C6 1.504(4) . ?
N1 C6 1.504(4) 6_565 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O7W O22W 0.760(9) . ?
O8W O12W 1.446(5) 6_575 ?
O8W O12W 1.447(5) . ?
O13W O14W 1.418(8) . ?
O15W O16W 1.620(10) . ?
O17W O18W 0.966(9) . ?
O20W F3 1.713(17) 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 O6 98.05(9) . . ?
O1 Mo1 O5 98.73(9) . . ?
O6 Mo1 O5 72.09(7) . . ?
O1 Mo1 S1 104.26(8) . . ?
O6 Mo1 S1 152.03(6) . . ?
O5 Mo1 S1 87.86(5) . . ?
O1 Mo1 S2 104.26(8) . . ?
O6 Mo1 S2 88.57(6) . . ?
O5 Mo1 S2 151.81(5) . . ?
S1 Mo1 S2 101.84(3) . . ?
O1 Mo1 O9 164.35(8) . . ?
O6 Mo1 O9 69.79(7) . . ?
O5 Mo1 O9 68.63(6) . . ?
S1 Mo1 O9 85.01(5) . . ?
S2 Mo1 O9 85.73(5) . . ?
O1 Mo1 Mo1 97.99(7) . 6 ?
O6 Mo1 Mo1 140.51(5) . 6 ?
O5 Mo1 Mo1 139.72(5) . 6 ?
S1 Mo1 Mo1 52.488(17) . 6 ?
S2 Mo1 Mo1 52.498(16) . 6 ?
O9 Mo1 Mo1 97.65(4) . 6 ?
O2 Mo2 O6 99.67(9) . . ?
O2 Mo2 O5 100.27(8) . . ?
O6 Mo2 O5 71.72(7) . . ?
O2 Mo2 S4 103.51(7) . . ?
O6 Mo2 S4 87.20(5) . . ?
O5 Mo2 S4 150.50(5) . . ?
O2 Mo2 S3 102.16(8) . . ?
O6 Mo2 S3 152.64(6) . . ?
O5 Mo2 S3 88.25(5) . . ?
S4 Mo2 S3 103.38(3) . . ?
O2 Mo2 O9 166.27(7) . . ?
O6 Mo2 O9 69.76(7) . . ?
O5 Mo2 O9 68.52(6) . . ?
S4 Mo2 O9 85.14(4) . . ?
S3 Mo2 O9 85.86(5) . . ?
O2 Mo2 Mo3 99.09(6) . . ?
O6 Mo2 Mo3 138.80(5) . . ?
O5 Mo2 Mo3 139.14(5) . . ?
S4 Mo2 Mo3 52.782(19) . . ?
S3 Mo2 Mo3 52.530(17) . . ?
O9 Mo2 Mo3 94.64(4) . . ?
O3 Mo3 O7 98.33(8) . . ?
O3 Mo3 O8 96.22(7) . . ?
O7 Mo3 O8 71.76(7) . . ?
O3 Mo3 S3 102.65(6) . . ?
O7 Mo3 S3 88.65(5) . . ?
O8 Mo3 S3 154.60(5) . . ?
O3 Mo3 S4 101.11(7) . . ?
O7 Mo3 S4 154.27(5) . . ?
O8 Mo3 S4 89.43(6) . . ?
S3 Mo3 S4 103.24(2) . . ?
O3 Mo3 O10 170.71(7) . . ?
O7 Mo3 O10 74.98(7) . . ?
O8 Mo3 O10 75.68(7) . . ?
S3 Mo3 O10 83.87(5) . . ?
S4 Mo3 O10 83.58(6) . . ?
O3 Mo3 Mo2 97.48(6) . . ?
O7 Mo3 Mo2 140.73(5) . . ?
O8 Mo3 Mo2 141.24(5) . . ?
S3 Mo3 Mo2 52.798(18) . . ?
S4 Mo3 Mo2 52.374(18) . . ?
O10 Mo3 Mo2 91.73(4) . . ?
O4 Mo4 O7 98.68(8) . . ?
O4 Mo4 O8 98.00(8) . . ?
O7 Mo4 O8 71.66(7) . . ?
O4 Mo4 S5 102.63(7) . . ?
O7 Mo4 S5 87.94(6) . . ?
O8 Mo4 S5 152.94(5) . . ?
O4 Mo4 S5 100.38(6) . 2_656 ?
O7 Mo4 S5 153.49(5) . 2_656 ?
O8 Mo4 S5 87.53(5) . 2_656 ?
S5 Mo4 S5 105.56(2) . 2_656 ?
O4 Mo4 O11 174.37(8) . . ?
O7 Mo4 O11 77.44(6) . . ?
O8 Mo4 O11 76.97(7) . . ?
S5 Mo4 O11 81.44(5) . . ?
S5 Mo4 O11 82.08(5) 2_656 . ?
O4 Mo4 Mo4 102.34(6) . 2_656 ?
O7 Mo4 Mo4 138.87(5) . 2_656 ?
O8 Mo4 Mo4 138.00(5) . 2_656 ?
S5 Mo4 Mo4 53.206(18) . 2_656 ?
S5 Mo4 Mo4 52.985(18) 2_656 2_656 ?
O11 Mo4 Mo4 83.20(4) . 2_656 ?
Mo1 S1 Mo1 75.02(3) 6 . ?
Mo1 S2 Mo1 75.00(3) 6 . ?
Mo3 S3 Mo2 74.67(2) . . ?
Mo2 S4 Mo3 74.84(2) . . ?
Mo4 S5 Mo4 73.81(2) . 2_656 ?
Mo1 O5 Mo2 101.74(7) . . ?
Mo1 O6 Mo2 103.79(9) . . ?
Mo3 O7 Mo4 107.28(8) . . ?
Mo4 O8 Mo3 104.89(8) . . ?
Mo2 O9 Mo1 82.40(5) . . ?
C1 O11 Mo4 124.40(17) . . ?
O11 C1 O11 124.8(3) . 2_656 ?
O11 C1 C2 117.60(16) . . ?
O11 C1 C2 117.60(16) 2_656 . ?
C3 C2 C3 118.9(3) 2_656 . ?
C3 C2 C1 120.55(17) 2_656 . ?
C3 C2 C1 120.55(17) . . ?
C2 C3 C3 120.55(17) . 6 ?
C2 C3 C4 131.3(4) . . ?
C3 C3 C4 108.1(3) 6 . ?
C2 C3 H3 119.7 . . ?
C3 C3 H3 119.7 6 . ?
C4 C3 H3 11.6 . . ?
F3 C4 F1 103.5(7) . . ?
F3 C4 F2 107.2(7) . . ?
F1 C4 F2 110.4(7) . . ?
F3 C4 C3 116.1(5) . . ?
F1 C4 C3 107.4(5) . . ?
F2 C4 C3 111.8(7) . . ?
F3 C4 F3 19.0(3) . 6 ?
F1 C4 F3 120.3(7) . 6 ?
F2 C4 F3 106.2(6) . 6 ?
C3 C4 F3 100.4(4) . 6 ?
C4 F1 O15W 126.3(5) . . ?
F3 F3 C4 127.3(4) 6 . ?
F3 F3 O20W 77.0(2) 6 . ?
C4 F3 O20W 106.0(6) . . ?
F3 F3 C4 33.7(3) 6 6 ?
C4 F3 C4 93.6(7) . 6 ?
O20W F3 C4 84.9(4) . 6 ?
C7 N1 C5 109.2(4) . . ?
C7 N1 C6 111.2(2) . . ?
C5 N1 C6 109.2(2) . . ?
C7 N1 C6 111.2(2) . 6_565 ?
C5 N1 C6 109.2(2) . 6_565 ?
C6 N1 C6 106.9(4) . 6_565 ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O12W O8W O12W 125.8(5) 6_575 . ?
F1 O15W O16W 148.5(5) . . ?
F3 O20W F3 26.0(4) 6 . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.924
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.250
#===END