# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
MalcolmChisholm
'Carly Reed'
'Brian Alberding'
'Benjamin Lear'
'Vesal Naseri'
_publ_contact_author_email       chisholm@chemistry.ohio-state.edu
_publ_contact_author_name        'Carly Reed'

data_carly2
_database_code_depnum_ccdc_archive 'CCDC 840935'
#TrackingRef '- Mo.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C50 H68 Mo2 O10 S4, C46 H56 Mo2 O8 S2, 4(C4 H8 O), 2(C2 H6 O S)
;
_chemical_formula_sum            'C116 H168 Mo4 O24 S8'
_chemical_formula_weight         2586.74

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'

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

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

_cell_length_a                   13.9371(1)
_cell_length_b                   15.6806(1)
_cell_length_c                   16.2650(1)
_cell_angle_alpha                72.1801(3)
_cell_angle_beta                 83.7171(3)
_cell_angle_gamma                70.2194(3)
_cell_volume                     3184.31(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    14590
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

_exptl_special_details           
;All work was done at 180 K using an Oxford Cryosystems
Cryostream Cooler.

The data collection strategy was set up to measure a quadrant of
reciprocal space with a redundancy factor of 3.9, which means that
90% of the data were measured at least 3.9 times. Phi and omega
scans with a frame width of 1.0 degree were used for data collection.
Data integration was done with Denzo, and scaling and merging
of the data was done with Scalepack.
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enraf Nonius FR590'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD plate'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            21362
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         24.71
_reflns_number_total             10837
_reflns_number_gt                9249
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

_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^)+(0.0543P)^2^+8.2600P] 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         10837
_refine_ls_number_parameters     773
_refine_ls_number_restraints     476
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.53865(2) 0.96303(2) 0.059141(19) 0.02770(10) Uani 1 1 d . . .
Mo2 Mo 0.02128(3) 0.47121(2) 0.56502(2) 0.03383(11) Uani 1 1 d . . .
S1 S 0.10964(8) 1.30529(9) 0.22725(7) 0.0485(3) Uani 1 1 d . D .
O1 O 0.4643(2) 0.86096(18) 0.08710(16) 0.0336(6) Uani 1 1 d . D .
O2 O 0.38190(19) 0.93854(18) -0.03792(16) 0.0333(6) Uani 1 1 d . . .
O3 O 0.42313(19) 1.04447(18) 0.12512(16) 0.0326(6) Uani 1 1 d . D .
O4 O 0.34089(19) 1.12281(18) -0.00003(16) 0.0329(6) Uani 1 1 d . . .
O5 O 0.1037(2) 0.33844(18) 0.54470(16) 0.0393(6) Uani 1 1 d . . .
O6 O 0.0577(2) 0.39942(18) 0.40742(16) 0.0360(6) Uani 1 1 d . . .
O7 O 0.1533(2) 0.5065(2) 0.5450(2) 0.0538(8) Uani 1 1 d . . .
O8 O 0.1140(3) 0.5713(2) 0.4060(2) 0.0577(9) Uani 1 1 d . . .
C1 C 0.3999(3) 0.8715(3) 0.0319(2) 0.0330(8) Uani 1 1 d . . .
C2 C 0.3434(3) 0.8021(3) 0.0503(2) 0.0376(9) Uani 1 1 d . D .
C3 C 0.3890(4) 0.7173(3) 0.0308(3) 0.0486(11) Uani 1 1 d . . .
C30 C 0.4938(4) 0.6960(4) -0.0109(4) 0.0695(16) Uani 1 1 d . D .
H30A H 0.5098 0.7567 -0.0309 0.083 Uiso 1 1 calc R . .
C31 C 0.5745(5) 0.6268(6) 0.0549(5) 0.103(2) Uani 1 1 d . . .
H31A H 0.6424 0.6220 0.0292 0.155 Uiso 1 1 calc R D .
H31B H 0.5653 0.5644 0.0720 0.155 Uiso 1 1 calc R . .
H31C H 0.5676 0.6494 0.1058 0.155 Uiso 1 1 calc R . .
C32 C 0.4986(6) 0.6624(5) -0.0901(4) 0.097(2) Uani 1 1 d . . .
H32A H 0.4455 0.7084 -0.1309 0.146 Uiso 1 1 calc R D .
H32B H 0.4875 0.6008 -0.0727 0.146 Uiso 1 1 calc R . .
H32C H 0.5657 0.6564 -0.1178 0.146 Uiso 1 1 calc R . .
C4 C 0.3353(4) 0.6517(3) 0.0511(3) 0.0598(13) Uani 1 1 d . D .
H4A H 0.3661 0.5926 0.0393 0.072 Uiso 1 1 calc R . .
C5 C 0.2396(4) 0.6712(4) 0.0873(4) 0.0604(13) Uani 1 1 d . . .
C50 C 0.1793(5) 0.6001(4) 0.1085(5) 0.0818(18) Uani 1 1 d . D .
H50A H 0.1048 0.6366 0.1026 0.098 Uiso 1 1 calc R . .
C51 C 0.2006(10) 0.5413(7) 0.2025(5) 0.165(5) Uani 1 1 d . . .
H51A H 0.1690 0.4914 0.2164 0.247 Uiso 1 1 calc R D .
H51B H 0.1721 0.5822 0.2402 0.247 Uiso 1 1 calc R . .
H51C H 0.2744 0.5126 0.2113 0.247 Uiso 1 1 calc R . .
C52 C 0.2054(5) 0.5365(5) 0.0524(5) 0.089(2) Uani 1 1 d . . .
H52A H 0.1587 0.4994 0.0647 0.134 Uiso 1 1 calc R D .
H52B H 0.2756 0.4937 0.0638 0.134 Uiso 1 1 calc R . .
H52C H 0.1992 0.5744 -0.0083 0.134 Uiso 1 1 calc R . .
C6 C 0.1965(4) 0.7568(4) 0.1051(4) 0.0605(13) Uani 1 1 d . D .
H6A H 0.1302 0.7705 0.1302 0.073 Uiso 1 1 calc R . .
C7 C 0.2463(3) 0.8235(3) 0.0879(3) 0.0472(10) Uani 1 1 d . . .
C70 C 0.1984(4) 0.9171(4) 0.1081(4) 0.0678(15) Uani 1 1 d . D .
H70A H 0.2562 0.9365 0.1190 0.081 Uiso 1 1 calc R . .
C71 C 0.1403(5) 0.9954(5) 0.0302(5) 0.096(2) Uani 1 1 d . . .
H71A H 0.1851 0.9981 -0.0207 0.143 Uiso 1 1 calc R D .
H71B H 0.1182 1.0564 0.0428 0.143 Uiso 1 1 calc R . .
H71C H 0.0804 0.9814 0.0188 0.143 Uiso 1 1 calc R . .
C72 C 0.1337(6) 0.9116(6) 0.1887(5) 0.111(3) Uani 1 1 d . . .
H72A H 0.1197 0.9694 0.2058 0.167 Uiso 1 1 calc R D .
H72B H 0.1699 0.8566 0.2352 0.167 Uiso 1 1 calc R . .
H72C H 0.0692 0.9051 0.1774 0.167 Uiso 1 1 calc R . .
C8 C 0.3484(3) 1.1091(3) 0.0811(2) 0.0332(8) Uani 1 1 d . . .
C9 C 0.2701(3) 1.1688(3) 0.1257(3) 0.0367(9) Uani 1 1 d . D .
H9A H 0.2773 1.1577 0.1859 0.044 Uiso 1 1 calc R . .
C10 C 0.1899(3) 1.2376(3) 0.0859(3) 0.0367(9) Uani 1 1 d . . .
H10A H 0.1837 1.2445 0.0264 0.044 Uiso 1 1 calc R D .
C11 C 0.1103(3) 1.3039(3) 0.1218(2) 0.0362(9) Uani 1 1 d . D .
C12 C 0.0279(3) 1.3738(3) 0.0787(3) 0.0459(10) Uani 1 1 d . . .
H12A H 0.0143 1.3849 0.0197 0.055 Uiso 1 1 calc R D .
C13 C -0.0354(4) 1.4283(3) 0.1319(3) 0.0533(12) Uani 1 1 d . D .
H13A H -0.0960 1.4795 0.1123 0.064 Uiso 1 1 calc R . .
C14 C 0.0000(3) 1.3991(3) 0.2131(3) 0.0522(12) Uani 1 1 d . . .
H14A H -0.0323 1.4275 0.2571 0.063 Uiso 1 1 calc R D .
C15 C 0.1032(3) 0.3307(3) 0.4695(2) 0.0311(8) Uani 1 1 d . . .
C16 C 0.1566(3) 0.2355(3) 0.4559(2) 0.0359(9) Uani 1 1 d . A .
C17 C 0.2525(3) 0.2167(3) 0.4154(3) 0.0431(10) Uani 1 1 d . . .
C170 C 0.2998(3) 0.2947(4) 0.3811(3) 0.0542(12) Uani 1 1 d . . .
H17A H 0.2435 0.3544 0.3558 0.065 Uiso 1 1 calc R . .
C171 C 0.3784(4) 0.2788(5) 0.3090(4) 0.0831(19) Uani 1 1 d . . .
H17E H 0.3985 0.3356 0.2835 0.125 Uiso 1 1 calc R . .
H17F H 0.3484 0.2657 0.2643 0.125 Uiso 1 1 calc R . .
H17G H 0.4386 0.2249 0.3329 0.125 Uiso 1 1 calc R . .
C172 C 0.3472(4) 0.3109(5) 0.4529(4) 0.0706(15) Uani 1 1 d . . .
H17B H 0.3732 0.3643 0.4288 0.106 Uiso 1 1 calc R . .
H17C H 0.4034 0.2539 0.4791 0.106 Uiso 1 1 calc R . .
H17D H 0.2953 0.3249 0.4971 0.106 Uiso 1 1 calc R . .
C18 C 0.2997(4) 0.1252(4) 0.4094(3) 0.0632(15) Uani 1 1 d . . .
H18A H 0.3652 0.1108 0.3830 0.076 Uiso 1 1 calc R . .
C19 C 0.2562(6) 0.0547(4) 0.4397(4) 0.0779(19) Uani 1 1 d . . .
C190 C 0.3130(8) -0.0443(5) 0.4316(6) 0.134(4) Uani 1 1 d . . .
H19G H 0.2539 -0.0667 0.4561 0.161 Uiso 1 1 calc R . .
C191 C 0.3024(7) -0.0550(5) 0.3505(5) 0.115(3) Uani 1 1 d . . .
H19A H 0.3407 -0.0204 0.3069 0.172 Uiso 1 1 calc R . .
H19B H 0.2302 -0.0298 0.3348 0.172 Uiso 1 1 calc R . .
H19C H 0.3290 -0.1223 0.3535 0.172 Uiso 1 1 calc R . .
C192 C 0.3731(8) -0.1056(5) 0.4987(6) 0.155(5) Uani 1 1 d . . .
H19D H 0.3976 -0.1689 0.4907 0.233 Uiso 1 1 calc R . .
H19E H 0.3337 -0.1072 0.5526 0.233 Uiso 1 1 calc R . .
H19F H 0.4314 -0.0850 0.5014 0.233 Uiso 1 1 calc R . .
C20 C 0.1601(5) 0.0772(4) 0.4765(4) 0.0718(16) Uani 1 1 d . A .
H20A H 0.1281 0.0298 0.4962 0.086 Uiso 1 1 calc R . .
C21 C 0.1088(4) 0.1664(3) 0.4857(3) 0.0508(11) Uani 1 1 d . . .
C210 C 0.0027(5) 0.1895(4) 0.5246(4) 0.0737(16) Uani 0.55(3) 1 d P A 1
H21A H -0.0134 0.2487 0.5420 0.088 Uiso 0.55(3) 1 calc PR A 1
C211 C -0.0710(13) 0.2052(17) 0.4549(11) 0.108(7) Uani 0.55(3) 1 d P A 1
H21B H -0.0529 0.1483 0.4356 0.162 Uiso 0.55(3) 1 calc PR A 1
H21C H -0.0671 0.2590 0.4059 0.162 Uiso 0.55(3) 1 calc PR A 1
H21D H -0.1406 0.2185 0.4783 0.162 Uiso 0.55(3) 1 calc PR A 1
C212 C -0.0093(14) 0.1104(18) 0.6018(9) 0.117(8) Uani 0.55(3) 1 d P A 1
H21E H 0.0392 0.0983 0.6466 0.175 Uiso 0.55(3) 1 calc PR A 1
H21F H 0.0041 0.0529 0.5842 0.175 Uiso 0.55(3) 1 calc PR A 1
H21G H -0.0790 0.1286 0.6246 0.175 Uiso 0.55(3) 1 calc PR A 1
C213 C 0.0027(5) 0.1895(4) 0.5246(4) 0.0737(16) Uani 0.45(3) 1 d P A 2
H21H H -0.0278 0.2597 0.5017 0.088 Uiso 0.45(3) 1 calc PR A 2
C214 C -0.070(2) 0.151(3) 0.500(3) 0.18(2) Uani 0.45(3) 1 d P A 2
H21I H -0.1397 0.1846 0.5151 0.269 Uiso 0.45(3) 1 calc PR A 2
H21J H -0.0533 0.0834 0.5306 0.269 Uiso 0.45(3) 1 calc PR A 2
H21K H -0.0657 0.1594 0.4374 0.269 Uiso 0.45(3) 1 calc PR A 2
C215 C 0.0044(18) 0.1691(15) 0.6250(15) 0.118(10) Uani 0.45(3) 1 d P A 2
H21L H -0.0652 0.1923 0.6464 0.177 Uiso 0.45(3) 1 calc PR A 2
H21M H 0.0466 0.2013 0.6394 0.177 Uiso 0.45(3) 1 calc PR A 2
H21N H 0.0330 0.1007 0.6520 0.177 Uiso 0.45(3) 1 calc PR A 2
C23 C 0.1713(3) 0.5467(3) 0.4754(3) 0.0465(11) Uani 1 1 d . . .
C24 C 0.2674(4) 0.5750(4) 0.4568(4) 0.0633(13) Uani 1 1 d . C .
H24A H 0.3120 0.5561 0.5040 0.076 Uiso 1 1 calc R . .
C25 C 0.2939(4) 0.6209(3) 0.3851(4) 0.0620(14) Uani 1 1 d . . .
H25A H 0.2491 0.6392 0.3382 0.074 Uiso 1 1 calc R B 1
S2 S 0.4760(2) 0.6272(3) 0.4361(3) 0.0581(9) Uani 0.733(5) 1 d P C 1
C26 C 0.3858(3) 0.6496(3) 0.3654(3) 0.0475(10) Uani 0.733(5) 1 d P C 1
C27 C 0.3918(7) 0.7040(7) 0.2732(6) 0.0305(18) Uani 0.733(5) 1 d P C 1
H27A H 0.3483 0.7233 0.2252 0.037 Uiso 0.733(5) 1 calc PR C 1
C28 C 0.5047(4) 0.7192(4) 0.2845(3) 0.0556(12) Uani 0.733(5) 1 d P C 1
H28A H 0.5368 0.7528 0.2373 0.067 Uiso 0.733(5) 1 calc PR C 1
C29 C 0.5452(4) 0.6816(4) 0.3629(3) 0.0607(13) Uani 0.733(5) 1 d P C 1
H29A H 0.6081 0.6854 0.3760 0.073 Uiso 0.733(5) 1 calc PR C 1
S2' S 0.4122(8) 0.7058(9) 0.2804(6) 0.0581(9) Uani 0.267(5) 1 d P C 2
C26' C 0.3858(3) 0.6496(3) 0.3654(3) 0.0475(10) Uani 0.267(5) 1 d P C 2
C27' C 0.453(3) 0.644(3) 0.435(3) 0.0305(18) Uani 0.267(5) 1 d P C 2
H27C H 0.4480 0.6263 0.4962 0.037 Uiso 0.267(5) 1 calc PR C 2
C28' C 0.5047(4) 0.7192(4) 0.2845(3) 0.0556(12) Uani 0.267(5) 1 d P C 2
H28C H 0.5360 0.7521 0.2361 0.067 Uiso 0.267(5) 1 calc PR C 2
C29' C 0.5452(4) 0.6816(4) 0.3629(3) 0.0607(13) Uani 0.267(5) 1 d P C 2
H29C H 0.6117 0.6758 0.3776 0.073 Uiso 0.267(5) 1 calc PR C 2
S10 S 0.17331(15) 0.30982(13) 0.74930(10) 0.0929(6) Uani 1 1 d . . .
O10 O 0.0846(4) 0.3920(3) 0.7195(2) 0.1010(17) Uani 1 1 d . . .
C101 C 0.2282(7) 0.3219(5) 0.8294(5) 0.115(3) Uani 1 1 d . . .
H10C H 0.2690 0.3641 0.8052 0.173 Uiso 1 1 calc R . .
H10D H 0.2725 0.2599 0.8622 0.173 Uiso 1 1 calc R . .
H10E H 0.1754 0.3490 0.8677 0.173 Uiso 1 1 calc R . .
C102 C 0.1172(6) 0.2335(6) 0.8285(7) 0.143(4) Uani 1 1 d . . .
H10F H 0.0648 0.2224 0.8015 0.215 Uiso 1 1 calc R . .
H10G H 0.0861 0.2630 0.8743 0.215 Uiso 1 1 calc R . .
H10H H 0.1699 0.1730 0.8534 0.215 Uiso 1 1 calc R . .
S11 S 0.68327(17) 0.94527(17) 0.24295(14) 0.0498(4) Uani 0.525(2) 1 d P D 1
O11 O 0.6342(2) 0.8960(2) 0.20282(18) 0.0451(7) Uani 0.525(2) 1 d P D 1
C111 C 0.588(4) 1.055(5) 0.247(4) 0.064(3) Uani 0.525(2) 1 d P D 1
H11A H 0.5741 1.0986 0.1884 0.097 Uiso 0.525(2) 1 calc PR D 1
H11B H 0.6121 1.0841 0.2826 0.097 Uiso 0.525(2) 1 calc PR D 1
H11C H 0.5246 1.0433 0.2722 0.097 Uiso 0.525(2) 1 calc PR D 1
C113 C 0.6826(17) 0.883(2) 0.3573(17) 0.070(5) Uani 0.525(2) 1 d P D 1
H11D H 0.7331 0.8200 0.3685 0.105 Uiso 0.525(2) 1 calc PR D 1
H11E H 0.6147 0.8780 0.3743 0.105 Uiso 0.525(2) 1 calc PR D 1
H11F H 0.6996 0.9187 0.3907 0.105 Uiso 0.525(2) 1 calc PR D 1
S11' S 0.60314(19) 0.92747(19) 0.28552(16) 0.0498(4) Uani 0.475(2) 1 d P D 2
O11' O 0.6342(2) 0.8960(2) 0.20282(18) 0.0451(7) Uani 0.475(2) 1 d P D 2
C114 C 0.582(5) 1.050(5) 0.254(4) 0.064(3) Uani 0.475(2) 1 d P D 2
H11G H 0.5190 1.0825 0.2198 0.097 Uiso 0.475(2) 1 calc PR D 2
H11H H 0.6393 1.0637 0.2190 0.097 Uiso 0.475(2) 1 calc PR D 2
H11I H 0.5743 1.0717 0.3053 0.097 Uiso 0.475(2) 1 calc PR D 2
C112 C 0.7221(19) 0.898(2) 0.3403(19) 0.070(5) Uani 0.475(2) 1 d P D 2
H11J H 0.7534 0.8287 0.3596 0.105 Uiso 0.475(2) 1 calc PR D 2
H11K H 0.7084 0.9224 0.3904 0.105 Uiso 0.475(2) 1 calc PR D 2
H11L H 0.7686 0.9256 0.3004 0.105 Uiso 0.475(2) 1 calc PR D 2
O14 O -0.364(2) 0.468(2) 0.3088(19) 0.195(4) Uani 0.304(8) 1 d PDU E 1
C141 C -0.278(3) 0.429(3) 0.267(3) 0.178(5) Uani 0.304(8) 1 d PDU E 1
H14B H -0.2197 0.4005 0.3071 0.214 Uiso 0.304(8) 1 calc PR E 1
H14C H -0.2633 0.4784 0.2179 0.214 Uiso 0.304(8) 1 calc PR E 1
C142 C -0.293(3) 0.355(3) 0.235(2) 0.190(5) Uani 0.304(8) 1 d PDU E 1
H14D H -0.2310 0.2988 0.2419 0.228 Uiso 0.304(8) 1 calc PR E 1
H14E H -0.3156 0.3794 0.1744 0.228 Uiso 0.304(8) 1 calc PR E 1
C143 C -0.378(3) 0.332(3) 0.296(3) 0.208(5) Uani 0.304(8) 1 d PDU E 1
H14F H -0.4195 0.3062 0.2710 0.250 Uiso 0.304(8) 1 calc PR E 1
H14G H -0.3507 0.2871 0.3529 0.250 Uiso 0.304(8) 1 calc PR E 1
C144 C -0.435(2) 0.430(3) 0.302(3) 0.199(6) Uani 0.304(8) 1 d PDU E 1
H14H H -0.4769 0.4678 0.2502 0.239 Uiso 0.304(8) 1 calc PR E 1
H14I H -0.4801 0.4273 0.3537 0.239 Uiso 0.304(8) 1 calc PR E 1
O14' O -0.3049(10) 0.3394(11) 0.3717(8) 0.195(4) Uani 0.696(8) 1 d PDU E 2
C145 C -0.2602(13) 0.4041(16) 0.3197(10) 0.178(5) Uani 0.696(8) 1 d PDU E 2
H14J H -0.1867 0.3713 0.3125 0.214 Uiso 0.696(8) 1 calc PR E 2
H14K H -0.2663 0.4532 0.3481 0.214 Uiso 0.696(8) 1 calc PR E 2
C146 C -0.3092(15) 0.4500(16) 0.2331(11) 0.190(5) Uani 0.696(8) 1 d PDU E 2
H14L H -0.2705 0.4189 0.1896 0.228 Uiso 0.696(8) 1 calc PR E 2
H14M H -0.3170 0.5183 0.2127 0.228 Uiso 0.696(8) 1 calc PR E 2
C147 C -0.4121(14) 0.4336(16) 0.2535(13) 0.208(5) Uani 0.696(8) 1 d PDU E 2
H14N H -0.4667 0.4927 0.2561 0.250 Uiso 0.696(8) 1 calc PR E 2
H14O H -0.4299 0.4097 0.2095 0.250 Uiso 0.696(8) 1 calc PR E 2
C148 C -0.3972(15) 0.3622(19) 0.3384(12) 0.199(6) Uani 0.696(8) 1 d PDU E 2
H14P H -0.4500 0.3867 0.3789 0.239 Uiso 0.696(8) 1 calc PR E 2
H14Q H -0.4064 0.3044 0.3327 0.239 Uiso 0.696(8) 1 calc PR E 2
O13 O 0.871(3) 1.206(3) 0.107(2) 0.210(4) Uani 0.275(11) 1 d PDU F 1
C131 C 0.764(3) 1.215(3) 0.142(2) 0.176(4) Uani 0.275(11) 1 d PDU F 1
H13B H 0.7278 1.2799 0.1443 0.211 Uiso 0.275(11) 1 calc PR F 1
H13C H 0.7251 1.1991 0.1039 0.211 Uiso 0.275(11) 1 calc PR F 1
C132 C 0.774(3) 1.150(3) 0.225(2) 0.156(4) Uani 0.275(11) 1 d PDU F 1
H13D H 0.7570 1.1840 0.2696 0.187 Uiso 0.275(11) 1 calc PR F 1
H13E H 0.7283 1.1117 0.2322 0.187 Uiso 0.275(11) 1 calc PR F 1
C133 C 0.868(3) 1.098(2) 0.230(2) 0.151(4) Uani 0.275(11) 1 d PDU F 1
H13F H 0.8813 1.0533 0.1946 0.181 Uiso 0.275(11) 1 calc PR F 1
H13G H 0.8876 1.0614 0.2901 0.181 Uiso 0.275(11) 1 calc PR F 1
C134 C 0.924(3) 1.164(4) 0.195(2) 0.150(4) Uani 0.275(11) 1 d PDU F 1
H13H H 0.9981 1.1330 0.1913 0.180 Uiso 0.275(11) 1 calc PR F 1
H13I H 0.9098 1.2117 0.2275 0.180 Uiso 0.275(11) 1 calc PR F 1
O13' O 0.8900(12) 1.1772(12) 0.1415(8) 0.210(4) Uani 0.725(11) 1 d PDU F 2
C135 C 0.8258(14) 1.1172(15) 0.1506(8) 0.176(4) Uani 0.725(11) 1 d PDU F 2
H13J H 0.7627 1.1522 0.1163 0.211 Uiso 0.725(11) 1 calc PR F 2
H13K H 0.8630 1.0597 0.1326 0.211 Uiso 0.725(11) 1 calc PR F 2
C136 C 0.8039(13) 1.0943(13) 0.2399(8) 0.156(4) Uani 0.725(11) 1 d PDU F 2
H13L H 0.7291 1.1169 0.2485 0.187 Uiso 0.725(11) 1 calc PR F 2
H13M H 0.8279 1.0246 0.2645 0.187 Uiso 0.725(11) 1 calc PR F 2
C137 C 0.8445(13) 1.1295(12) 0.2799(8) 0.151(4) Uani 0.725(11) 1 d PDU F 2
H13N H 0.8723 1.0818 0.3349 0.181 Uiso 0.725(11) 1 calc PR F 2
H13O H 0.7919 1.1839 0.2940 0.181 Uiso 0.725(11) 1 calc PR F 2
C138 C 0.9245(13) 1.1604(15) 0.2319(9) 0.150(4) Uani 0.725(11) 1 d PDU F 2
H13P H 0.9919 1.1110 0.2453 0.180 Uiso 0.725(11) 1 calc PR F 2
H13Q H 0.9263 1.2193 0.2415 0.180 Uiso 0.725(11) 1 calc PR F 2

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 0.03032(18) 0.02691(18) 0.02243(17) -0.00321(12) -0.00487(12) -0.00693(13)
Mo2 0.0416(2) 0.03043(19) 0.02349(17) -0.00729(13) -0.00895(14) -0.00188(14)
S1 0.0429(6) 0.0645(7) 0.0377(6) -0.0234(5) -0.0029(5) -0.0083(5)
O1 0.0394(14) 0.0327(14) 0.0271(13) -0.0034(11) -0.0045(11) -0.0130(11)
O2 0.0367(14) 0.0351(14) 0.0268(14) -0.0046(12) -0.0041(11) -0.0125(11)
O3 0.0314(13) 0.0351(14) 0.0267(13) -0.0055(11) -0.0046(11) -0.0065(11)
O4 0.0324(14) 0.0321(14) 0.0287(14) -0.0064(11) -0.0036(11) -0.0043(11)
O5 0.0481(16) 0.0332(14) 0.0284(14) -0.0095(11) -0.0087(12) 0.0005(12)
O6 0.0432(15) 0.0336(14) 0.0266(14) -0.0102(12) -0.0067(11) -0.0033(12)
O7 0.0450(18) 0.057(2) 0.064(2) -0.0248(18) -0.0064(16) -0.0136(15)
O8 0.077(2) 0.0331(16) 0.052(2) -0.0117(14) 0.0361(18) -0.0163(15)
C1 0.036(2) 0.034(2) 0.029(2) -0.0095(17) 0.0009(16) -0.0110(16)
C2 0.048(2) 0.041(2) 0.028(2) -0.0063(17) -0.0011(17) -0.0213(19)
C3 0.061(3) 0.044(3) 0.047(3) -0.015(2) 0.010(2) -0.025(2)
C30 0.077(4) 0.053(3) 0.089(4) -0.035(3) 0.029(3) -0.031(3)
C31 0.063(4) 0.149(7) 0.111(6) -0.077(5) 0.008(4) -0.017(4)
C32 0.112(5) 0.097(5) 0.070(4) -0.035(4) 0.030(4) -0.016(4)
C4 0.072(3) 0.041(3) 0.072(3) -0.018(2) 0.003(3) -0.025(2)
C5 0.055(3) 0.056(3) 0.073(3) -0.014(3) 0.008(3) -0.029(2)
C50 0.083(4) 0.063(4) 0.109(5) -0.028(4) 0.020(4) -0.040(3)
C51 0.320(15) 0.206(10) 0.065(5) -0.023(5) 0.020(6) -0.227(11)
C52 0.102(5) 0.081(4) 0.108(5) -0.029(4) -0.012(4) -0.054(4)
C6 0.046(3) 0.064(3) 0.077(4) -0.023(3) 0.010(2) -0.026(2)
C7 0.043(2) 0.053(3) 0.046(3) -0.008(2) -0.002(2) -0.021(2)
C70 0.044(3) 0.063(3) 0.092(4) -0.026(3) 0.012(3) -0.012(2)
C71 0.066(4) 0.067(4) 0.133(6) -0.019(4) -0.002(4) -0.003(3)
C72 0.102(5) 0.106(6) 0.125(6) -0.059(5) 0.044(5) -0.023(5)
C8 0.033(2) 0.034(2) 0.033(2) -0.0093(17) -0.0006(16) -0.0114(17)
C9 0.039(2) 0.041(2) 0.030(2) -0.0107(17) -0.0015(16) -0.0104(18)
C10 0.038(2) 0.041(2) 0.031(2) -0.0115(17) -0.0001(17) -0.0115(18)
C11 0.036(2) 0.041(2) 0.034(2) -0.0150(18) 0.0011(16) -0.0114(17)
C12 0.044(2) 0.047(2) 0.041(2) -0.017(2) -0.0047(19) -0.0014(19)
C13 0.045(3) 0.053(3) 0.059(3) -0.030(2) -0.005(2) 0.002(2)
C14 0.043(2) 0.063(3) 0.058(3) -0.039(2) 0.007(2) -0.011(2)
C15 0.0315(19) 0.033(2) 0.028(2) -0.0080(16) -0.0016(15) -0.0097(16)
C16 0.041(2) 0.033(2) 0.030(2) -0.0106(16) -0.0084(16) -0.0030(17)
C17 0.042(2) 0.048(2) 0.037(2) -0.0203(19) -0.0096(18) -0.0017(19)
C170 0.040(2) 0.069(3) 0.056(3) -0.029(3) 0.004(2) -0.013(2)
C171 0.060(3) 0.131(6) 0.075(4) -0.055(4) 0.022(3) -0.036(4)
C172 0.055(3) 0.096(4) 0.078(4) -0.048(3) 0.003(3) -0.026(3)
C18 0.057(3) 0.064(3) 0.057(3) -0.035(3) -0.014(2) 0.016(3)
C19 0.112(5) 0.039(3) 0.070(4) -0.027(3) -0.030(4) 0.011(3)
C190 0.195(9) 0.058(4) 0.125(7) -0.059(4) -0.056(6) 0.034(5)
C191 0.169(8) 0.068(4) 0.106(6) -0.057(4) 0.007(5) -0.012(5)
C192 0.185(9) 0.069(5) 0.154(8) -0.050(5) -0.063(7) 0.067(6)
C20 0.115(5) 0.036(3) 0.066(4) -0.015(2) -0.017(3) -0.021(3)
C21 0.070(3) 0.040(2) 0.046(3) -0.014(2) -0.006(2) -0.020(2)
C210 0.082(4) 0.067(4) 0.089(4) -0.027(3) 0.019(3) -0.047(3)
C211 0.062(9) 0.152(19) 0.098(11) -0.007(11) 0.004(7) -0.048(10)
C212 0.138(14) 0.16(2) 0.065(9) -0.011(10) 0.016(8) -0.086(13)
C213 0.082(4) 0.067(4) 0.089(4) -0.027(3) 0.019(3) -0.047(3)
C214 0.105(17) 0.20(4) 0.33(6) -0.17(4) 0.08(3) -0.11(2)
C215 0.136(18) 0.078(13) 0.125(17) -0.024(11) 0.059(14) -0.037(11)
C23 0.041(2) 0.043(2) 0.060(3) -0.024(2) -0.019(2) -0.005(2)
C24 0.067(3) 0.060(3) 0.058(3) -0.015(3) -0.014(3) -0.013(3)
C25 0.074(3) 0.046(3) 0.068(3) -0.024(3) 0.020(3) -0.020(3)
S2 0.053(2) 0.082(2) 0.0418(10) -0.0009(13) -0.0056(14) -0.0386(16)
C26 0.045(2) 0.050(3) 0.054(3) -0.021(2) 0.007(2) -0.019(2)
C27 0.017(4) 0.044(3) 0.037(4) -0.016(3) -0.002(3) -0.013(3)
C28 0.063(3) 0.057(3) 0.043(3) 0.000(2) 0.006(2) -0.030(2)
C29 0.060(3) 0.087(4) 0.049(3) -0.015(3) 0.005(2) -0.045(3)
S2' 0.053(2) 0.082(2) 0.0418(10) -0.0009(13) -0.0056(14) -0.0386(16)
C26' 0.045(2) 0.050(3) 0.054(3) -0.021(2) 0.007(2) -0.019(2)
C27' 0.017(4) 0.044(3) 0.037(4) -0.016(3) -0.002(3) -0.013(3)
C28' 0.063(3) 0.057(3) 0.043(3) 0.000(2) 0.006(2) -0.030(2)
C29' 0.060(3) 0.087(4) 0.049(3) -0.015(3) 0.005(2) -0.045(3)
S10 0.0973(12) 0.0876(12) 0.0592(9) -0.0214(8) -0.0185(8) 0.0191(9)
O10 0.107(3) 0.097(3) 0.049(2) -0.021(2) -0.037(2) 0.040(3)
C101 0.145(7) 0.089(5) 0.076(5) -0.031(4) -0.041(5) 0.026(5)
C102 0.076(5) 0.120(7) 0.201(10) -0.009(7) 0.039(6) -0.036(5)
S11 0.0480(9) 0.0642(10) 0.0424(9) -0.0234(8) 0.0001(7) -0.0173(8)
O11 0.0565(18) 0.0427(16) 0.0319(15) -0.0085(13) -0.0110(13) -0.0094(14)
C111 0.073(6) 0.055(6) 0.065(6) -0.029(5) -0.020(5) -0.005(4)
C113 0.094(16) 0.061(9) 0.048(10) -0.016(7) -0.032(10) -0.005(9)
S11' 0.0480(9) 0.0642(10) 0.0424(9) -0.0234(8) 0.0001(7) -0.0173(8)
O11' 0.0565(18) 0.0427(16) 0.0319(15) -0.0085(13) -0.0110(13) -0.0094(14)
C114 0.073(6) 0.055(6) 0.065(6) -0.029(5) -0.020(5) -0.005(4)
C112 0.094(16) 0.061(9) 0.048(10) -0.016(7) -0.032(10) -0.005(9)
O14 0.175(8) 0.286(10) 0.151(8) -0.044(7) 0.004(6) -0.125(8)
C141 0.175(8) 0.293(12) 0.118(10) -0.055(9) 0.023(7) -0.150(9)
C142 0.189(10) 0.265(12) 0.149(9) -0.040(8) -0.003(7) -0.133(9)
C143 0.184(9) 0.262(11) 0.187(12) -0.003(9) -0.017(8) -0.133(9)
C144 0.157(8) 0.291(13) 0.158(12) -0.018(9) -0.002(8) -0.124(8)
O14' 0.175(8) 0.286(10) 0.151(8) -0.044(7) 0.004(6) -0.125(8)
C145 0.175(8) 0.293(12) 0.118(10) -0.055(9) 0.023(7) -0.150(9)
C146 0.189(10) 0.265(12) 0.149(9) -0.040(8) -0.003(7) -0.133(9)
C147 0.184(9) 0.262(11) 0.187(12) -0.003(9) -0.017(8) -0.133(9)
C148 0.157(8) 0.291(13) 0.158(12) -0.018(9) -0.002(8) -0.124(8)
O13 0.237(9) 0.266(10) 0.118(7) 0.029(7) -0.027(7) -0.135(8)
C131 0.213(9) 0.253(11) 0.088(6) -0.008(7) -0.045(7) -0.132(8)
C132 0.202(8) 0.212(12) 0.099(6) 0.008(7) -0.044(7) -0.155(8)
C133 0.221(9) 0.173(9) 0.093(6) -0.017(6) -0.022(7) -0.120(7)
C134 0.182(8) 0.196(9) 0.122(10) -0.059(9) -0.004(7) -0.112(7)
O13' 0.237(9) 0.266(10) 0.118(7) 0.029(7) -0.027(7) -0.135(8)
C135 0.213(9) 0.253(11) 0.088(6) -0.008(7) -0.045(7) -0.132(8)
C136 0.202(8) 0.212(12) 0.099(6) 0.008(7) -0.044(7) -0.155(8)
C137 0.221(9) 0.173(9) 0.093(6) -0.017(6) -0.022(7) -0.120(7)
C138 0.182(8) 0.196(9) 0.122(10) -0.059(9) -0.004(7) -0.112(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 2.102(3) . ?
Mo1 O3 2.108(3) . ?
Mo1 Mo1 2.1093(10) 2_675 ?
Mo1 O4 2.113(3) 2_675 ?
Mo1 O2 2.115(3) 2_675 ?
Mo1 O11 2.563(3) . ?
Mo2 O7 2.060(3) . ?
Mo2 Mo2 2.0937(9) 2_566 ?
Mo2 O6 2.113(3) 2_566 ?
Mo2 O5 2.117(3) . ?
Mo2 O8 2.165(3) 2_566 ?
Mo2 O10 2.544(4) . ?
S1 C14 1.703(5) . ?
S1 C11 1.721(4) . ?
O1 C1 1.273(4) . ?
O2 C1 1.269(4) . ?
O2 Mo1 2.115(3) 2_675 ?
O3 C8 1.276(4) . ?
O4 C8 1.281(4) . ?
O4 Mo1 2.113(3) 2_675 ?
O5 C15 1.265(4) . ?
O6 C15 1.263(4) . ?
O6 Mo2 2.113(3) 2_566 ?
O7 C23 1.162(6) . ?
O8 C23 1.336(6) . ?
O8 Mo2 2.165(3) 2_566 ?
C1 C2 1.492(5) . ?
C2 C3 1.383(6) . ?
C2 C7 1.399(6) . ?
C3 C4 1.409(6) . ?
C3 C30 1.516(7) . ?
C30 C32 1.520(8) . ?
C30 C31 1.521(9) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C4 C5 1.371(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.378(7) . ?
C5 C50 1.552(7) . ?
C50 C52 1.482(9) . ?
C50 C51 1.525(10) . ?
C50 H50A 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C6 C7 1.387(6) . ?
C6 H6A 0.9500 . ?
C7 C70 1.513(7) . ?
C70 C72 1.505(8) . ?
C70 C71 1.540(9) . ?
C70 H70A 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C8 C9 1.465(5) . ?
C9 C10 1.323(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.449(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.366(6) . ?
C12 C13 1.425(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.348(7) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.499(5) . ?
C16 C21 1.396(6) . ?
C16 C17 1.402(6) . ?
C17 C18 1.391(6) . ?
C17 C170 1.514(7) . ?
C170 C172 1.525(7) . ?
C170 C171 1.534(7) . ?
C170 H17A 1.0000 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C171 H17G 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C18 C19 1.375(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.381(9) . ?
C19 C190 1.525(7) . ?
C190 C192 1.353(10) . ?
C190 C191 1.408(10) . ?
C190 H19G 1.0000 . ?
C191 H19A 0.9800 . ?
C191 H19B 0.9800 . ?
C191 H19C 0.9800 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C20 C21 1.385(7) . ?
C20 H20A 0.9500 . ?
C21 C210 1.513(8) . ?
C210 C212 1.512(18) . ?
C210 C211 1.521(19) . ?
C210 H21A 1.0000 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C212 H21G 0.9800 . ?
C214 H21I 0.9800 . ?
C214 H21J 0.9800 . ?
C214 H21K 0.9800 . ?
C215 H21L 0.9800 . ?
C215 H21M 0.9800 . ?
C215 H21N 0.9800 . ?
C23 C24 1.522(7) . ?
C24 C25 1.259(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.468(7) . ?
C25 H25A 0.9500 . ?
S2 C29 1.661(6) . ?
S2 C26 1.674(6) . ?
C26 C27 1.491(11) . ?
C27 C28 1.706(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.329(7) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C27' H27C 0.9500 . ?
S10 O10 1.447(4) . ?
S10 C101 1.669(7) . ?
S10 C102 1.781(8) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
S11 O11 1.501(4) . ?
S11 C111 1.80(7) . ?
S11 C113 1.82(2) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
S11' C114 1.75(7) . ?
S11' C112 1.82(3) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 0.9800 . ?
O14 C144 1.35(2) . ?
O14 C141 1.36(2) . ?
C141 C142 1.50(2) . ?
C141 H14B 0.9900 . ?
C141 H14C 0.9900 . ?
C142 C143 1.51(3) . ?
C142 H14D 0.9900 . ?
C142 H14E 0.9900 . ?
C143 C144 1.50(2) . ?
C143 H14F 0.9900 . ?
C143 H14G 0.9900 . ?
C144 H14H 0.9900 . ?
C144 H14I 0.9900 . ?
O14' C148 1.341(16) . ?
O14' C145 1.385(15) . ?
C145 C146 1.492(18) . ?
C145 H14J 0.9900 . ?
C145 H14K 0.9900 . ?
C146 C147 1.52(2) . ?
C146 H14L 0.9900 . ?
C146 H14M 0.9900 . ?
C147 C148 1.469(18) . ?
C147 H14N 0.9900 . ?
C147 H14O 0.9900 . ?
C148 H14P 0.9900 . ?
C148 H14Q 0.9900 . ?
O13 C131 1.508(18) . ?
O13 C134 1.540(18) . ?
C131 C132 1.407(17) . ?
C131 H13B 0.9900 . ?
C131 H13C 0.9900 . ?
C132 C133 1.29(2) . ?
C132 H13D 0.9900 . ?
C132 H13E 0.9900 . ?
C133 C134 1.446(18) . ?
C133 H13F 0.9900 . ?
C133 H13G 0.9900 . ?
C134 H13H 0.9900 . ?
C134 H13I 0.9900 . ?
O13' C135 1.470(14) . ?
O13' C138 1.516(12) . ?
C135 C136 1.410(14) . ?
C135 H13J 0.9900 . ?
C135 H13K 0.9900 . ?
C136 C137 1.248(17) . ?
C136 H13L 0.9900 . ?
C136 H13M 0.9900 . ?
C137 C138 1.425(13) . ?
C137 H13N 0.9900 . ?
C137 H13O 0.9900 . ?
C138 H13P 0.9900 . ?
C138 H13Q 0.9900 . ?

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 O3 90.16(10) . . ?
O1 Mo1 Mo1 92.17(7) . 2_675 ?
O3 Mo1 Mo1 91.36(7) . 2_675 ?
O1 Mo1 O4 89.80(10) . 2_675 ?
O3 Mo1 O4 176.60(9) . 2_675 ?
Mo1 Mo1 O4 92.04(7) 2_675 2_675 ?
O1 Mo1 O2 176.65(9) . 2_675 ?
O3 Mo1 O2 89.77(10) . 2_675 ?
Mo1 Mo1 O2 91.17(7) 2_675 2_675 ?
O4 Mo1 O2 90.08(10) 2_675 2_675 ?
O1 Mo1 O11 95.11(10) . . ?
O3 Mo1 O11 84.88(10) . . ?
Mo1 Mo1 O11 171.81(7) 2_675 . ?
O4 Mo1 O11 91.74(10) 2_675 . ?
O2 Mo1 O11 81.55(10) 2_675 . ?
O7 Mo2 Mo2 94.06(11) . 2_566 ?
O7 Mo2 O6 89.85(12) . 2_566 ?
Mo2 Mo2 O6 92.21(8) 2_566 2_566 ?
O7 Mo2 O5 89.58(12) . . ?
Mo2 Mo2 O5 91.05(8) 2_566 . ?
O6 Mo2 O5 176.72(9) 2_566 . ?
O7 Mo2 O8 176.41(13) . 2_566 ?
Mo2 Mo2 O8 89.45(10) 2_566 2_566 ?
O6 Mo2 O8 90.77(11) 2_566 2_566 ?
O5 Mo2 O8 89.61(11) . 2_566 ?
O7 Mo2 O10 84.14(17) . . ?
Mo2 Mo2 O10 175.62(9) 2_566 . ?
O6 Mo2 O10 91.78(12) 2_566 . ?
O5 Mo2 O10 84.95(12) . . ?
O8 Mo2 O10 92.30(16) 2_566 . ?
C14 S1 C11 92.3(2) . . ?
C1 O1 Mo1 116.7(2) . . ?
C1 O2 Mo1 117.1(2) . 2_675 ?
C8 O3 Mo1 117.9(2) . . ?
C8 O4 Mo1 116.8(2) . 2_675 ?
C15 O5 Mo2 117.7(2) . . ?
C15 O6 Mo2 116.8(2) . 2_566 ?
C23 O7 Mo2 118.1(3) . . ?
C23 O8 Mo2 112.9(3) . 2_566 ?
O2 C1 O1 122.8(3) . . ?
O2 C1 C2 118.7(3) . . ?
O1 C1 C2 118.5(3) . . ?
C3 C2 C7 121.5(4) . . ?
C3 C2 C1 119.2(4) . . ?
C7 C2 C1 119.3(4) . . ?
C2 C3 C4 118.1(4) . . ?
C2 C3 C30 120.7(4) . . ?
C4 C3 C30 121.2(4) . . ?
C3 C30 C32 113.3(5) . . ?
C3 C30 C31 110.8(5) . . ?
C32 C30 C31 111.6(5) . . ?
C3 C30 H30A 106.9 . . ?
C32 C30 H30A 106.9 . . ?
C31 C30 H30A 106.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C5 C4 C3 121.6(5) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 C50 122.0(5) . . ?
C6 C5 C50 119.5(5) . . ?
C52 C50 C51 109.6(6) . . ?
C52 C50 C5 114.2(5) . . ?
C51 C50 C5 107.4(5) . . ?
C52 C50 H50A 108.5 . . ?
C51 C50 H50A 108.5 . . ?
C5 C50 H50A 108.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C5 C6 C7 122.5(5) . . ?
C5 C6 H6A 118.8 . . ?
C7 C6 H6A 118.8 . . ?
C6 C7 C2 117.7(4) . . ?
C6 C7 C70 122.1(4) . . ?
C2 C7 C70 120.2(4) . . ?
C72 C70 C7 114.1(5) . . ?
C72 C70 C71 111.6(5) . . ?
C7 C70 C71 111.7(5) . . ?
C72 C70 H70A 106.3 . . ?
C7 C70 H70A 106.3 . . ?
C71 C70 H70A 106.3 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O3 C8 O4 121.9(3) . . ?
O3 C8 C9 118.2(3) . . ?
O4 C8 C9 119.9(3) . . ?
C10 C9 C8 122.8(4) . . ?
C10 C9 H9A 118.6 . . ?
C8 C9 H9A 118.6 . . ?
C9 C10 C11 127.9(4) . . ?
C9 C10 H10A 116.1 . . ?
C11 C10 H10A 116.1 . . ?
C12 C11 C10 126.3(4) . . ?
C12 C11 S1 110.5(3) . . ?
C10 C11 S1 123.2(3) . . ?
C11 C12 C13 112.7(4) . . ?
C11 C12 H12A 123.6 . . ?
C13 C12 H12A 123.6 . . ?
C14 C13 C12 112.6(4) . . ?
C14 C13 H13A 123.7 . . ?
C12 C13 H13A 123.7 . . ?
C13 C14 S1 111.9(3) . . ?
C13 C14 H14A 124.1 . . ?
S1 C14 H14A 124.1 . . ?
O6 C15 O5 122.2(3) . . ?
O6 C15 C16 119.9(3) . . ?
O5 C15 C16 117.9(3) . . ?
C21 C16 C17 121.4(4) . . ?
C21 C16 C15 118.1(4) . . ?
C17 C16 C15 120.5(4) . . ?
C18 C17 C16 117.1(5) . . ?
C18 C17 C170 123.2(4) . . ?
C16 C17 C170 119.7(4) . . ?
C17 C170 C172 112.0(4) . . ?
C17 C170 C171 113.4(4) . . ?
C172 C170 C171 110.0(4) . . ?
C17 C170 H17A 107.1 . . ?
C172 C170 H17A 107.1 . . ?
C171 C170 H17A 107.1 . . ?
C170 C171 H17E 109.5 . . ?
C170 C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C170 C171 H17G 109.5 . . ?
H17E C171 H17G 109.5 . . ?
H17F C171 H17G 109.5 . . ?
C170 C172 H17B 109.5 . . ?
C170 C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C170 C172 H17D 109.5 . . ?
H17B C172 H17D 109.5 . . ?
H17C C172 H17D 109.5 . . ?
C19 C18 C17 123.1(5) . . ?
C19 C18 H18A 118.4 . . ?
C17 C18 H18A 118.4 . . ?
C18 C19 C20 117.8(5) . . ?
C18 C19 C190 120.2(7) . . ?
C20 C19 C190 122.0(7) . . ?
C192 C190 C191 129.3(7) . . ?
C192 C190 C19 116.4(6) . . ?
C191 C190 C19 114.0(6) . . ?
C192 C190 H19G 91.9 . . ?
C191 C190 H19G 91.9 . . ?
C19 C190 H19G 91.9 . . ?
C190 C191 H19A 109.5 . . ?
C190 C191 H19B 109.5 . . ?
H19A C191 H19B 109.5 . . ?
C190 C191 H19C 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
C190 C192 H19D 109.5 . . ?
C190 C192 H19E 109.5 . . ?
H19D C192 H19E 109.5 . . ?
C190 C192 H19F 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
C19 C20 C21 122.4(5) . . ?
C19 C20 H20A 118.8 . . ?
C21 C20 H20A 118.8 . . ?
C20 C21 C16 118.1(5) . . ?
C20 C21 C210 121.1(5) . . ?
C16 C21 C210 120.8(4) . . ?
C212 C210 C21 112.6(9) . . ?
C212 C210 C211 108.6(9) . . ?
C21 C210 C211 107.1(8) . . ?
C212 C210 H21A 109.5 . . ?
C21 C210 H21A 109.5 . . ?
C211 C210 H21A 109.5 . . ?
H21I C214 H21J 109.5 . . ?
H21I C214 H21K 109.5 . . ?
H21J C214 H21K 109.5 . . ?
H21L C215 H21M 109.5 . . ?
H21L C215 H21N 109.5 . . ?
H21M C215 H21N 109.5 . . ?
O7 C23 O8 125.4(4) . . ?
O7 C23 C24 120.4(4) . . ?
O8 C23 C24 114.1(5) . . ?
C25 C24 C23 126.5(5) . . ?
C25 C24 H24A 116.7 . . ?
C23 C24 H24A 116.7 . . ?
C24 C25 C26 127.7(6) . . ?
C24 C25 H25A 116.2 . . ?
C26 C25 H25A 116.2 . . ?
C29 S2 C26 93.7(3) . . ?
C25 C26 C27 112.9(5) . . ?
C25 C26 S2 125.7(4) . . ?
C27 C26 S2 121.4(4) . . ?
C26 C27 C28 94.6(5) . . ?
C26 C27 H27A 132.7 . . ?
C28 C27 H27A 132.7 . . ?
C29 C28 C27 116.2(5) . . ?
C29 C28 H28A 121.9 . . ?
C27 C28 H28A 121.9 . . ?
C28 C29 S2 114.1(4) . . ?
C28 C29 H29A 123.0 . . ?
S2 C29 H29A 123.0 . . ?
O10 S10 C101 109.6(3) . . ?
O10 S10 C102 100.9(4) . . ?
C101 S10 C102 88.3(5) . . ?
S10 O10 Mo2 127.0(2) . . ?
S10 C101 H10C 109.5 . . ?
S10 C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
S10 C101 H10E 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
S10 C102 H10F 109.5 . . ?
S10 C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
S10 C102 H10H 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
O11 S11 C111 107(2) . . ?
O11 S11 C113 103.0(8) . . ?
C111 S11 C113 97(2) . . ?
S11 O11 Mo1 127.50(18) . . ?
C114 S11' C112 95(2) . . ?
S11' C114 H11G 109.5 . . ?
S11' C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
S11' C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
S11' C112 H11J 109.5 . . ?
S11' C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
S11' C112 H11L 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?
C144 O14 C141 108(2) . . ?
O14 C141 C142 109.6(18) . . ?
O14 C141 H14B 109.7 . . ?
C142 C141 H14B 109.7 . . ?
O14 C141 H14C 109.7 . . ?
C142 C141 H14C 109.7 . . ?
H14B C141 H14C 108.2 . . ?
C141 C142 C143 99.9(16) . . ?
C141 C142 H14D 111.8 . . ?
C143 C142 H14D 111.8 . . ?
C141 C142 H14E 111.8 . . ?
C143 C142 H14E 111.8 . . ?
H14D C142 H14E 109.5 . . ?
C144 C143 C142 98.1(18) . . ?
C144 C143 H14F 112.1 . . ?
C142 C143 H14F 112.1 . . ?
C144 C143 H14G 112.1 . . ?
C142 C143 H14G 112.1 . . ?
H14F C143 H14G 109.8 . . ?
O14 C144 C143 106(2) . . ?
O14 C144 H14H 110.4 . . ?
C143 C144 H14H 110.4 . . ?
O14 C144 H14I 110.4 . . ?
C143 C144 H14I 110.4 . . ?
H14H C144 H14I 108.6 . . ?
C148 O14' C145 106.4(15) . . ?
O14' C145 C146 111.5(12) . . ?
O14' C145 H14J 109.3 . . ?
C146 C145 H14J 109.3 . . ?
O14' C145 H14K 109.3 . . ?
C146 C145 H14K 109.3 . . ?
H14J C145 H14K 108.0 . . ?
C145 C146 C147 100.6(11) . . ?
C145 C146 H14L 111.7 . . ?
C147 C146 H14L 111.7 . . ?
C145 C146 H14M 111.7 . . ?
C147 C146 H14M 111.7 . . ?
H14L C146 H14M 109.4 . . ?
C148 C147 C146 104.0(12) . . ?
C148 C147 H14N 111.0 . . ?
C146 C147 H14N 111.0 . . ?
C148 C147 H14O 111.0 . . ?
C146 C147 H14O 111.0 . . ?
H14N C147 H14O 109.0 . . ?
O14' C148 C147 113.1(14) . . ?
O14' C148 H14P 109.0 . . ?
C147 C148 H14P 109.0 . . ?
O14' C148 H14Q 109.0 . . ?
C147 C148 H14Q 109.0 . . ?
H14P C148 H14Q 107.8 . . ?
C131 O13 C134 96.3(18) . . ?
C132 C131 O13 106.5(16) . . ?
C132 C131 H13B 110.4 . . ?
O13 C131 H13B 110.4 . . ?
C132 C131 H13C 110.4 . . ?
O13 C131 H13C 110.4 . . ?
H13B C131 H13C 108.6 . . ?
C133 C132 C131 104.6(18) . . ?
C133 C132 H13D 110.8 . . ?
C131 C132 H13D 110.8 . . ?
C133 C132 H13E 110.8 . . ?
C131 C132 H13E 110.8 . . ?
H13D C132 H13E 108.9 . . ?
C132 C133 C134 104(2) . . ?
C132 C133 H13F 110.9 . . ?
C134 C133 H13F 110.9 . . ?
C132 C133 H13G 110.9 . . ?
C134 C133 H13G 110.9 . . ?
H13F C133 H13G 108.9 . . ?
C133 C134 O13 94.2(17) . . ?
C133 C134 H13H 112.9 . . ?
O13 C134 H13H 112.9 . . ?
C133 C134 H13I 112.9 . . ?
O13 C134 H13I 112.9 . . ?
H13H C134 H13I 110.3 . . ?
C135 O13' C138 105.9(10) . . ?
C136 C135 O13' 102.6(10) . . ?
C136 C135 H13J 111.2 . . ?
O13' C135 H13J 111.2 . . ?
C136 C135 H13K 111.2 . . ?
O13' C135 H13K 111.2 . . ?
H13J C135 H13K 109.2 . . ?
C137 C136 C135 113.0(10) . . ?
C137 C136 H13L 109.0 . . ?
C135 C136 H13L 109.0 . . ?
C137 C136 H13M 109.0 . . ?
C135 C136 H13M 109.0 . . ?
H13L C136 H13M 107.8 . . ?
C136 C137 C138 112.8(12) . . ?
C136 C137 H13N 109.0 . . ?
C138 C137 H13N 109.0 . . ?
C136 C137 H13O 109.0 . . ?
C138 C137 H13O 109.0 . . ?
H13N C137 H13O 107.8 . . ?
C137 C138 O13' 99.0(10) . . ?
C137 C138 H13P 112.0 . . ?
O13' C138 H13P 112.0 . . ?
C137 C138 H13Q 112.0 . . ?
O13' C138 H13Q 112.0 . . ?
H13P C138 H13Q 109.6 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.079