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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound7

_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H37 Mo1 O4 P1 S1'
_chemical_formula_sum            'C28 H37 Mo O4 P S'
_chemical_formula_weight         596.55
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.891(2)
_cell_length_b                   10.945(2)
_cell_length_c                   13.589(3)
_cell_angle_alpha                90.011(3)
_cell_angle_beta                 100.921(3)
_cell_angle_gamma                114.499(3)
_cell_volume                     1441.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120.0(1)
_cell_measurement_reflns_used    1354
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.135
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.39
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_absorpt_correction_T_min  0.807668
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromador  graphite
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.026
_diffrn_reflns_number            17186
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_full        27.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             6327
_reflns_number_gt                5731
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Brucker Smart'
_computing_cell_refinement       'Brucker Smart'
_computing_data_reduction        'Brucker Smart'
_computing_structure_solution    'DIRDIF (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0313P)²+0.4264P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6327
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.06
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_restrained_S_all      1.07
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.056

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.245017(13) 0.446565(12) 0.338676(9) 0.01739(5) Uani 1 1 d . . .
P1 P 0.16312(4) 0.23251(4) 0.24494(3) 0.01608(8) Uani 1 1 d . . .
S1 S 0.26994(4) 0.22935(4) 0.38139(3) 0.01999(8) Uani 1 1 d . . .
O1 O 0.56539(12) 0.57478(13) 0.36852(11) 0.0371(3) Uani 1 1 d . . .
O2 O 0.30404(14) 0.57741(14) 0.13981(10) 0.0389(3) Uani 1 1 d . . .
O3 O 0.22308(11) 0.19127(11) 0.15306(8) 0.0218(2) Uani 1 1 d . . .
O4 O 0.44679(14) 0.34298(16) 0.18923(12) 0.0492(4) Uani 1 1 d . . .
C1 C 0.44720(17) 0.52329(16) 0.35749(13) 0.0250(3) Uani 1 1 d . . .
C2 C 0.27992(17) 0.52758(17) 0.21275(13) 0.0257(3) Uani 1 1 d . . .
C3 C 0.35108(18) 0.26353(18) 0.13088(14) 0.0297(4) Uani 1 1 d . . .
C4 C 0.3476(2) 0.2252(2) 0.02584(16) 0.0400(5) Uani 1 1 d . . .
C5 C 0.4547(3) 0.2872(3) -0.0148(2) 0.0679(8) Uani 1 1 d . . .
H5A H 0.5339 0.3561 0.0226 0.082 Uiso 1 1 calc R . .
H5B H 0.4516 0.2624 -0.081 0.082 Uiso 1 1 calc R . .
C6 C 0.0804(2) 0.5226(2) 0.35377(15) 0.0366(4) Uani 1 1 d . . .
H6 H 0.0264 0.5344 0.2961 0.044 Uiso 1 1 calc R . .
C7 C 0.2106(2) 0.61987(18) 0.40556(14) 0.0304(4) Uani 1 1 d . . .
H7 H 0.2572 0.7069 0.3882 0.036 Uiso 1 1 calc R . .
C8 C 0.25663(19) 0.56062(17) 0.48833(13) 0.0285(4) Uani 1 1 d . . .
H8 H 0.3395 0.6016 0.535 0.034 Uiso 1 1 calc R . .
C9 C 0.1555(2) 0.42899(18) 0.48785(14) 0.0319(4) Uani 1 1 d . . .
H9 H 0.1599 0.3682 0.5347 0.038 Uiso 1 1 calc R . .
C10 C 0.04697(19) 0.4042(2) 0.40521(15) 0.0362(4) Uani 1 1 d . . .
H10 H -0.0326 0.3245 0.3874 0.043 Uiso 1 1 calc R . .
C11 C -0.01960(15) 0.11518(14) 0.21899(11) 0.0161(3) Uani 1 1 d . . .
C12 C -0.11558(15) 0.16605(15) 0.17128(11) 0.0180(3) Uani 1 1 d . . .
C13 C -0.23841(16) 0.12754(15) 0.20423(11) 0.0200(3) Uani 1 1 d . . .
H13 H -0.2995 0.1635 0.1759 0.024 Uiso 1 1 calc R . .
C14 C -0.27502(15) 0.03779(15) 0.27761(11) 0.0179(3) Uani 1 1 d . . .
C15 C -0.19202(15) -0.02863(15) 0.30753(11) 0.0180(3) Uani 1 1 d . . .
H15 H -0.2203 -0.0972 0.3499 0.022 Uiso 1 1 calc R . .
C16 C -0.06733(15) 0.00282(14) 0.27689(11) 0.0159(3) Uani 1 1 d . . .
C17 C -0.10531(17) 0.24884(16) 0.07773(12) 0.0222(3) Uani 1 1 d . . .
C18 C -0.23553(19) 0.16643(19) -0.00380(13) 0.0308(4) Uani 1 1 d . . .
H18A H -0.2309 0.2115 -0.0645 0.046 Uiso 1 1 calc R . .
H18B H -0.3162 0.1584 0.0195 0.046 Uiso 1 1 calc R . .
H18C H -0.2402 0.0783 -0.017 0.046 Uiso 1 1 calc R . .
C19 C -0.10377(19) 0.38680(17) 0.10057(13) 0.0283(4) Uani 1 1 d . . .
H19A H -0.0163 0.4448 0.1419 0.043 Uiso 1 1 calc R . .
H19B H -0.1761 0.3758 0.1354 0.043 Uiso 1 1 calc R . .
H19C H -0.1179 0.4261 0.0387 0.043 Uiso 1 1 calc R . .
C20 C 0.01673(18) 0.26905(18) 0.02930(12) 0.0271(4) Uani 1 1 d . . .
H20A H 0.006 0.3063 -0.034 0.041 Uiso 1 1 calc R . .
H20B H 0.02 0.1838 0.0185 0.041 Uiso 1 1 calc R . .
H20C H 0.1009 0.3297 0.073 0.041 Uiso 1 1 calc R . .
C21 C -0.40725(16) 0.00974(16) 0.31491(12) 0.0213(3) Uani 1 1 d . . .
C22 C -0.53082(19) -0.0554(3) 0.22769(16) 0.0464(6) Uani 1 1 d . . .
H22A H -0.5202 0.0025 0.1738 0.07 Uiso 1 1 calc R . .
H22B H -0.6138 -0.069 0.2499 0.07 Uiso 1 1 calc R . .
H22C H -0.5363 -0.1407 0.2044 0.07 Uiso 1 1 calc R . .
C23 C -0.4262(2) -0.0832(2) 0.40012(15) 0.0359(4) Uani 1 1 d . . .
H23A H -0.432 -0.1685 0.3766 0.054 Uiso 1 1 calc R . .
H23B H -0.5095 -0.0964 0.4217 0.054 Uiso 1 1 calc R . .
H23C H -0.3489 -0.043 0.4556 0.054 Uiso 1 1 calc R . .
C24 C -0.4007(2) 0.14343(19) 0.35533(16) 0.0373(4) Uani 1 1 d . . .
H24A H -0.322 0.1844 0.4097 0.056 Uiso 1 1 calc R . .
H24B H -0.4832 0.127 0.3792 0.056 Uiso 1 1 calc R . .
H24C H -0.3927 0.2027 0.3025 0.056 Uiso 1 1 calc R . .
C25 C -0.00492(15) -0.10066(15) 0.29977(11) 0.0182(3) Uani 1 1 d . . .
C26 C -0.12087(17) -0.23994(16) 0.25344(13) 0.0250(3) Uani 1 1 d . . .
H26A H -0.1487 -0.2368 0.1824 0.037 Uiso 1 1 calc R . .
H26B H -0.1985 -0.2609 0.2846 0.037 Uiso 1 1 calc R . .
H26C H -0.087 -0.308 0.2647 0.037 Uiso 1 1 calc R . .
C27 C 0.11612(17) -0.08019(16) 0.24939(13) 0.0236(3) Uani 1 1 d . . .
H27A H 0.1965 -0.003 0.2827 0.035 Uiso 1 1 calc R . .
H27B H 0.0929 -0.0661 0.1799 0.035 Uiso 1 1 calc R . .
H27C H 0.1347 -0.1587 0.2541 0.035 Uiso 1 1 calc R . .
C28 C 0.03812(17) -0.10688(16) 0.41318(12) 0.0233(3) Uani 1 1 d . . .
H28A H 0.0723 -0.1748 0.4243 0.035 Uiso 1 1 calc R . .
H28B H -0.0402 -0.1288 0.4437 0.035 Uiso 1 1 calc R . .
H28C H 0.1092 -0.021 0.4425 0.035 Uiso 1 1 calc R . .
H4 H 0.267(2) 0.153(2) -0.0137(16) 0.037(6) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C2 1.9561(17) . ?
Mo1 C1 1.9678(17) . ?
Mo1 C7 2.2984(17) . ?
Mo1 C6 2.3077(17) . ?
Mo1 C8 2.3411(17) . ?
Mo1 C10 2.3653(18) . ?
Mo1 C9 2.3852(17) . ?
Mo1 P1 2.3963(6) . ?
Mo1 S1 2.5570(6) . ?
P1 O3 1.6560(11) . ?
P1 C11 1.8298(15) . ?
P1 S1 2.0022(6) . ?
O1 C1 1.150(2) . ?
O2 C2 1.153(2) . ?
O3 C3 1.3800(19) . ?
O4 C3 1.186(2) . ?
C3 C4 1.477(3) . ?
C4 C5 1.309(3) . ?
C4 H4 0.96(2) . ?
C5 H5A 0.93 . ?
C5 H5B 0.93 . ?
C6 C10 1.416(3) . ?
C6 C7 1.418(3) . ?
C6 H6 0.93 . ?
C7 C8 1.412(2) . ?
C7 H7 0.93 . ?
C8 C9 1.403(3) . ?
C8 H8 0.93 . ?
C9 C10 1.401(3) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
C11 C16 1.424(2) . ?
C11 C12 1.431(2) . ?
C12 C13 1.388(2) . ?
C12 C17 1.556(2) . ?
C13 C14 1.394(2) . ?
C13 H13 0.93 . ?
C14 C15 1.384(2) . ?
C14 C21 1.528(2) . ?
C15 C16 1.401(2) . ?
C15 H15 0.93 . ?
C16 C25 1.549(2) . ?
C17 C20 1.529(2) . ?
C17 C19 1.534(2) . ?
C17 C18 1.548(2) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 C22 1.524(2) . ?
C21 C23 1.528(2) . ?
C21 C24 1.532(2) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 C28 1.534(2) . ?
C25 C27 1.534(2) . ?
C25 C26 1.555(2) . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?

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
C2 Mo1 C1 76.51(7) . . ?
C2 Mo1 C7 94.64(7) . . ?
C1 Mo1 C7 102.29(7) . . ?
C2 Mo1 C6 94.61(7) . . ?
C1 Mo1 C6 137.19(7) . . ?
C7 Mo1 C6 35.85(7) . . ?
C2 Mo1 C8 125.72(7) . . ?
C1 Mo1 C8 92.39(7) . . ?
C7 Mo1 C8 35.42(6) . . ?
C6 Mo1 C8 58.80(6) . . ?
C2 Mo1 C10 125.35(7) . . ?
C1 Mo1 C10 149.40(7) . . ?
C7 Mo1 C10 58.87(7) . . ?
C6 Mo1 C10 35.25(7) . . ?
C8 Mo1 C10 57.96(6) . . ?
C2 Mo1 C9 151.07(7) . . ?
C1 Mo1 C9 116.21(7) . . ?
C7 Mo1 C9 58.18(6) . . ?
C6 Mo1 C9 57.93(7) . . ?
C8 Mo1 C9 34.53(6) . . ?
C10 Mo1 C9 34.31(7) . . ?
C2 Mo1 P1 86.79(5) . . ?
C1 Mo1 P1 105.15(5) . . ?
C7 Mo1 P1 152.06(5) . . ?
C6 Mo1 P1 116.21(5) . . ?
C8 Mo1 P1 146.31(5) . . ?
C10 Mo1 P1 97.87(5) . . ?
C9 Mo1 P1 112.33(5) . . ?
C2 Mo1 S1 122.37(5) . . ?
C1 Mo1 S1 83.49(5) . . ?
C7 Mo1 S1 142.65(5) . . ?
C6 Mo1 S1 132.94(6) . . ?
C8 Mo1 S1 108.37(5) . . ?
C10 Mo1 S1 98.00(5) . . ?
C9 Mo1 S1 85.92(5) . . ?
P1 Mo1 S1 47.548(17) . . ?
O3 P1 C11 103.98(6) . . ?
O3 P1 S1 112.46(5) . . ?
C11 P1 S1 115.14(5) . . ?
O3 P1 Mo1 128.66(4) . . ?
C11 P1 Mo1 121.40(5) . . ?
S1 P1 Mo1 70.439(19) . . ?
P1 S1 Mo1 62.013(15) . . ?
C3 O3 P1 126.01(11) . . ?
O1 C1 Mo1 176.38(15) . . ?
O2 C2 Mo1 178.18(15) . . ?
O4 C3 O3 123.67(16) . . ?
O4 C3 C4 126.97(17) . . ?
O3 C3 C4 109.35(16) . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 118.8(13) . . ?
C3 C4 H4 120.7(13) . . ?
C4 C5 H5A 120 . . ?
C4 C5 H5B 120 . . ?
H5A C5 H5B 120 . . ?
C10 C6 C7 108.01(17) . . ?
C10 C6 Mo1 74.60(10) . . ?
C7 C6 Mo1 71.72(10) . . ?
C10 C6 H6 126 . . ?
C7 C6 H6 126 . . ?
Mo1 C6 H6 119.5 . . ?
C8 C7 C6 107.52(16) . . ?
C8 C7 Mo1 73.94(10) . . ?
C6 C7 Mo1 72.43(10) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Mo1 C7 H7 119.3 . . ?
C9 C8 C7 108.05(16) . . ?
C9 C8 Mo1 74.46(10) . . ?
C7 C8 Mo1 70.64(10) . . ?
C9 C8 H8 126 . . ?
C7 C8 H8 126 . . ?
Mo1 C8 H8 120.7 . . ?
C10 C9 C8 108.79(17) . . ?
C10 C9 Mo1 72.07(10) . . ?
C8 C9 Mo1 71.01(10) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
Mo1 C9 H9 123 . . ?
C9 C10 C6 107.62(17) . . ?
C9 C10 Mo1 73.63(10) . . ?
C6 C10 Mo1 70.15(10) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Mo1 C10 H10 121.7 . . ?
C16 C11 C12 118.52(13) . . ?
C16 C11 P1 120.10(11) . . ?
C12 C11 P1 116.83(11) . . ?
C13 C12 C11 117.70(13) . . ?
C13 C12 C17 114.94(13) . . ?
C11 C12 C17 127.03(13) . . ?
C12 C13 C14 123.42(14) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 C13 116.70(13) . . ?
C15 C14 C21 123.49(14) . . ?
C13 C14 C21 119.66(13) . . ?
C14 C15 C16 122.95(14) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C11 117.91(13) . . ?
C15 C16 C25 115.03(13) . . ?
C11 C16 C25 126.64(13) . . ?
C20 C17 C19 108.85(14) . . ?
C20 C17 C18 105.35(14) . . ?
C19 C17 C18 108.36(14) . . ?
C20 C17 C12 115.14(13) . . ?
C19 C17 C12 112.07(13) . . ?
C18 C17 C12 106.63(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 108.78(16) . . ?
C22 C21 C14 109.18(13) . . ?
C23 C21 C14 112.62(13) . . ?
C22 C21 C24 109.93(16) . . ?
C23 C21 C24 107.56(14) . . ?
C14 C21 C24 108.75(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C27 109.44(13) . . ?
C28 C25 C16 111.95(12) . . ?
C27 C25 C16 114.77(12) . . ?
C28 C25 C26 108.91(13) . . ?
C27 C25 C26 105.36(12) . . ?
C16 C25 C26 106.01(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?


_database_code_depnum_ccdc_archive 'CCDC 995392'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound9

_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H43 Mo1 O3 P1 S1 Si1'
_chemical_formula_sum            'C28 H43 Mo1 O3 P1 S1 Si1'
_chemical_formula_weight         614.69
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9470(3)
_cell_length_b                   10.0787(2)
_cell_length_c                   21.2080(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.4360(10)
_cell_angle_gamma                90
_cell_volume                     3064.35(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5419
_cell_measurement_theta_min      2.209
_cell_measurement_theta_max      68.251
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  1.200

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '90 mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_number            19119
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_full        68.21
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             5568
_reflns_number_gt                4899
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 HKL Denzo and Scalepack (Otwinowski & Minor, 1997) 
;
_computing_structure_solution    'DIRDIF (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+34.3529P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5568
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1575
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.135

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.14944(3) 0.09026(5) 0.24800(2) 0.02587(16) Uani 1 1 d . . .
Si1 Si 0.42469(12) 0.32377(18) 0.31648(8) 0.0304(4) Uani 1 1 d . . .
P1 P 0.26782(10) 0.15296(15) 0.34707(7) 0.0230(3) Uani 1 1 d . . .
S1 S 0.16040(10) 0.28109(15) 0.32835(7) 0.0283(3) Uani 1 1 d . . .
O1 O 0.1252(3) 0.3227(5) 0.1473(2) 0.0431(12) Uani 1 1 d . . .
O2 O 0.3174(3) 0.0270(5) 0.1934(2) 0.0412(12) Uani 1 1 d . . .
O3 O 0.3646(3) 0.2212(4) 0.3520(2) 0.0273(9) Uani 1 1 d . . .
C1 C 0.1365(4) 0.2369(7) 0.1857(3) 0.0312(14) Uani 1 1 d . . .
C2 C 0.2560(5) 0.0520(7) 0.2133(3) 0.0334(15) Uani 1 1 d . . .
C3 C 0.0373(5) -0.0446(7) 0.1805(3) 0.0376(16) Uani 1 1 d . . .
H3 H 0.0318 -0.0495 0.1357 0.045 Uiso 1 1 calc R . .
C4 C -0.0101(5) 0.0450(7) 0.2115(4) 0.0392(16) Uani 1 1 d . . .
H4 H -0.0513 0.1114 0.1908 0.047 Uiso 1 1 calc R . .
C5 C 0.0165(5) 0.0153(8) 0.2792(4) 0.0412(17) Uani 1 1 d . . .
H5 H -0.0053 0.0577 0.3109 0.049 Uiso 1 1 calc R . .
C6 C 0.0817(5) -0.0893(7) 0.2908(4) 0.0409(17) Uani 1 1 d . . .
H6 H 0.111 -0.1276 0.3313 0.049 Uiso 1 1 calc R . .
C7 C 0.0940(5) -0.1246(7) 0.2302(4) 0.0387(16) Uani 1 1 d . . .
H7 H 0.1337 -0.191 0.2237 0.046 Uiso 1 1 calc R . .
C8 C 0.2788(4) 0.0599(6) 0.4234(3) 0.0257(12) Uani 1 1 d . . .
C9 C 0.2944(4) -0.0804(6) 0.4237(3) 0.0277(13) Uani 1 1 d . . .
C10 C 0.2514(4) -0.1590(6) 0.4603(3) 0.0300(13) Uani 1 1 d . . .
H10 H 0.2596 -0.2504 0.4595 0.036 Uiso 1 1 calc R . .
C11 C 0.1970(4) -0.1094(6) 0.4979(3) 0.0283(13) Uani 1 1 d . . .
C12 C 0.1979(4) 0.0259(6) 0.5060(3) 0.0301(13) Uani 1 1 d . . .
H12 H 0.1683 0.0611 0.5354 0.036 Uiso 1 1 calc R . .
C13 C 0.2411(4) 0.1138(6) 0.4725(3) 0.0264(13) Uani 1 1 d . . .
C14 C 0.3638(4) -0.1527(6) 0.3928(3) 0.0310(14) Uani 1 1 d . . .
C15 C 0.4238(5) -0.0631(7) 0.3639(3) 0.0355(15) Uani 1 1 d . . .
H15A H 0.4735 -0.1139 0.3556 0.053 Uiso 1 1 calc R . .
H15B H 0.4494 0.0069 0.3944 0.053 Uiso 1 1 calc R . .
H15C H 0.3863 -0.0255 0.3234 0.053 Uiso 1 1 calc R . .
C16 C 0.4329(5) -0.2296(7) 0.4494(3) 0.0382(16) Uani 1 1 d . . .
H16A H 0.4809 -0.2688 0.4335 0.057 Uiso 1 1 calc R . .
H16B H 0.4 -0.298 0.4652 0.057 Uiso 1 1 calc R . .
H16C H 0.4606 -0.1695 0.4847 0.057 Uiso 1 1 calc R . .
C17 C 0.3134(5) -0.2519(7) 0.3398(3) 0.0404(16) Uani 1 1 d . . .
H17A H 0.2754 -0.2046 0.3025 0.061 Uiso 1 1 calc R . .
H17B H 0.2746 -0.309 0.3571 0.061 Uiso 1 1 calc R . .
H17C H 0.3585 -0.3043 0.3265 0.061 Uiso 1 1 calc R . .
C18 C 0.1477(4) -0.2067(7) 0.5331(3) 0.0317(14) Uani 1 1 d . . .
C19 C 0.2198(5) -0.2927(8) 0.5812(4) 0.0433(17) Uani 1 1 d . . .
H19A H 0.2597 -0.3341 0.5586 0.065 Uiso 1 1 calc R . .
H19B H 0.1884 -0.3598 0.5991 0.065 Uiso 1 1 calc R . .
H19C H 0.2565 -0.2383 0.6162 0.065 Uiso 1 1 calc R . .
C20 C 0.0871(5) -0.1351(8) 0.5701(4) 0.0440(18) Uani 1 1 d . . .
H20A H 0.126 -0.081 0.6042 0.066 Uiso 1 1 calc R . .
H20B H 0.0552 -0.1995 0.5891 0.066 Uiso 1 1 calc R . .
H20C H 0.0423 -0.0802 0.5399 0.066 Uiso 1 1 calc R . .
C21 C 0.0836(5) -0.2976(8) 0.4803(4) 0.0425(17) Uani 1 1 d . . .
H21A H 0.0387 -0.2443 0.4493 0.064 Uiso 1 1 calc R . .
H21B H 0.0517 -0.3588 0.5012 0.064 Uiso 1 1 calc R . .
H21C H 0.1206 -0.346 0.4578 0.064 Uiso 1 1 calc R . .
C22 C 0.2545(4) 0.2572(6) 0.4999(3) 0.0293(13) Uani 1 1 d . . .
C23 C 0.3151(4) 0.3486(7) 0.4718(3) 0.0311(14) Uani 1 1 d . . .
H23A H 0.2805 0.3769 0.4286 0.047 Uiso 1 1 calc R . .
H23B H 0.37 0.3016 0.4694 0.047 Uiso 1 1 calc R . .
H23C H 0.333 0.4247 0.4998 0.047 Uiso 1 1 calc R . .
C24 C 0.3088(5) 0.2401(8) 0.5737(3) 0.0365(15) Uani 1 1 d . . .
H24A H 0.3673 0.1972 0.5773 0.055 Uiso 1 1 calc R . .
H24B H 0.2726 0.1869 0.595 0.055 Uiso 1 1 calc R . .
H24C H 0.3198 0.3256 0.5944 0.055 Uiso 1 1 calc R . .
C25 C 0.1611(5) 0.3252(7) 0.4956(4) 0.0377(16) Uani 1 1 d . . .
H25A H 0.1722 0.4058 0.5207 0.057 Uiso 1 1 calc R . .
H25B H 0.1229 0.267 0.5128 0.057 Uiso 1 1 calc R . .
H25C H 0.1297 0.3453 0.4505 0.057 Uiso 1 1 calc R . .
C26 C 0.4920(5) 0.4325(7) 0.3837(3) 0.0390(16) Uani 1 1 d . . .
H26A H 0.4499 0.4779 0.4032 0.058 Uiso 1 1 calc R . .
H26B H 0.5264 0.4963 0.3663 0.058 Uiso 1 1 calc R . .
H26C H 0.5345 0.3797 0.4165 0.058 Uiso 1 1 calc R . .
C27 C 0.3437(6) 0.4183(8) 0.2499(4) 0.050(2) Uani 1 1 d . . .
H27A H 0.3142 0.3593 0.2147 0.074 Uiso 1 1 calc R . .
H27B H 0.3777 0.485 0.234 0.074 Uiso 1 1 calc R . .
H27C H 0.2971 0.4599 0.2664 0.074 Uiso 1 1 calc R . .
C28 C 0.5052(6) 0.2199(9) 0.2860(5) 0.056(2) Uani 1 1 d . . .
H28A H 0.5384 0.1612 0.3203 0.084 Uiso 1 1 calc R . .
H28B H 0.5487 0.2757 0.2728 0.084 Uiso 1 1 calc R . .
H28C H 0.4703 0.1687 0.2491 0.084 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C1 1.956(7) . ?
Mo1 C2 1.973(7) . ?
Mo1 C7 2.311(7) . ?
Mo1 C3 2.313(6) . ?
Mo1 C4 2.335(6) . ?
Mo1 C6 2.376(6) . ?
Mo1 C5 2.387(6) . ?
Mo1 P1 2.4167(15) . ?
Mo1 S1 2.5439(16) . ?
Si1 O3 1.680(4) . ?
Si1 C27 1.844(8) . ?
Si1 C28 1.844(8) . ?
Si1 C26 1.853(7) . ?
P1 O3 1.579(4) . ?
P1 C8 1.838(6) . ?
P1 S1 2.011(2) . ?
O1 C1 1.166(8) . ?
O2 C2 1.141(8) . ?
C3 C7 1.406(10) . ?
C3 C4 1.419(10) . ?
C3 H3 0.93 . ?
C4 C5 1.410(10) . ?
C4 H4 0.93 . ?
C5 C6 1.409(11) . ?
C5 H5 0.93 . ?
C6 C7 1.395(10) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
C8 C13 1.424(8) . ?
C8 C9 1.432(9) . ?
C9 C10 1.388(9) . ?
C9 C14 1.556(8) . ?
C10 C11 1.383(9) . ?
C10 H10 0.93 . ?
C11 C12 1.374(9) . ?
C11 C18 1.540(8) . ?
C12 C13 1.402(9) . ?
C12 H12 0.93 . ?
C13 C22 1.549(9) . ?
C14 C15 1.519(9) . ?
C14 C17 1.534(9) . ?
C14 C16 1.552(9) . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C18 C19 1.527(9) . ?
C18 C20 1.536(9) . ?
C18 C21 1.550(10) . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C23 1.526(9) . ?
C22 C25 1.534(9) . ?
C22 C24 1.556(9) . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?

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
C1 Mo1 C2 80.3(3) . . ?
C1 Mo1 C7 129.5(3) . . ?
C2 Mo1 C7 92.6(3) . . ?
C1 Mo1 C3 96.3(3) . . ?
C2 Mo1 C3 100.0(3) . . ?
C7 Mo1 C3 35.4(3) . . ?
C1 Mo1 C4 91.5(3) . . ?
C2 Mo1 C4 134.0(3) . . ?
C7 Mo1 C4 58.5(3) . . ?
C3 Mo1 C4 35.5(2) . . ?
C1 Mo1 C6 149.6(3) . . ?
C2 Mo1 C6 118.1(3) . . ?
C7 Mo1 C6 34.6(3) . . ?
C3 Mo1 C6 58.4(3) . . ?
C4 Mo1 C6 58.1(3) . . ?
C1 Mo1 C5 119.7(3) . . ?
C2 Mo1 C5 149.9(3) . . ?
C7 Mo1 C5 57.4(3) . . ?
C3 Mo1 C5 58.1(3) . . ?
C4 Mo1 C5 34.7(3) . . ?
C6 Mo1 C5 34.4(3) . . ?
C1 Mo1 P1 107.34(18) . . ?
C2 Mo1 P1 84.61(18) . . ?
C7 Mo1 P1 121.83(19) . . ?
C3 Mo1 P1 156.35(19) . . ?
C4 Mo1 P1 140.13(19) . . ?
C6 Mo1 P1 98.83(18) . . ?
C5 Mo1 P1 107.68(18) . . ?
C1 Mo1 S1 81.76(19) . . ?
C2 Mo1 S1 119.49(18) . . ?
C7 Mo1 S1 140.36(19) . . ?
C3 Mo1 S1 139.20(18) . . ?
C4 Mo1 S1 103.66(18) . . ?
C6 Mo1 S1 105.88(19) . . ?
C5 Mo1 S1 87.39(18) . . ?
P1 Mo1 S1 47.74(5) . . ?
O3 Si1 C27 110.1(3) . . ?
O3 Si1 C28 107.0(3) . . ?
C27 Si1 C28 112.2(4) . . ?
O3 Si1 C26 105.2(3) . . ?
C27 Si1 C26 112.3(4) . . ?
C28 Si1 C26 109.8(4) . . ?
O3 P1 C8 108.2(2) . . ?
O3 P1 S1 113.51(18) . . ?
C8 P1 S1 111.7(2) . . ?
O3 P1 Mo1 127.08(16) . . ?
C8 P1 Mo1 119.5(2) . . ?
S1 P1 Mo1 69.45(6) . . ?
P1 S1 Mo1 62.82(6) . . ?
P1 O3 Si1 146.6(3) . . ?
O1 C1 Mo1 177.3(6) . . ?
O2 C2 Mo1 178.5(6) . . ?
C7 C3 C4 107.0(6) . . ?
C7 C3 Mo1 72.2(4) . . ?
C4 C3 Mo1 73.0(4) . . ?
C7 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
Mo1 C3 H3 120.1 . . ?
C5 C4 C3 107.6(6) . . ?
C5 C4 Mo1 74.7(4) . . ?
C3 C4 Mo1 71.4(4) . . ?
C5 C4 H4 126.2 . . ?
C3 C4 H4 126.2 . . ?
Mo1 C4 H4 119.6 . . ?
C6 C5 C4 108.6(6) . . ?
C6 C5 Mo1 72.3(4) . . ?
C4 C5 Mo1 70.6(4) . . ?
C6 C5 H5 125.7 . . ?
C4 C5 H5 125.7 . . ?
Mo1 C5 H5 123 . . ?
C7 C6 C5 107.2(7) . . ?
C7 C6 Mo1 70.2(4) . . ?
C5 C6 Mo1 73.2(4) . . ?
C7 C6 H6 126.4 . . ?
C5 C6 H6 126.4 . . ?
Mo1 C6 H6 121.9 . . ?
C6 C7 C3 109.6(7) . . ?
C6 C7 Mo1 75.2(4) . . ?
C3 C7 Mo1 72.4(4) . . ?
C6 C7 H7 125.2 . . ?
C3 C7 H7 125.2 . . ?
Mo1 C7 H7 118.9 . . ?
C13 C8 C9 118.1(6) . . ?
C13 C8 P1 119.6(4) . . ?
C9 C8 P1 118.8(5) . . ?
C10 C9 C8 117.7(6) . . ?
C10 C9 C14 115.9(5) . . ?
C8 C9 C14 126.0(6) . . ?
C11 C10 C9 123.8(6) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C12 C11 C10 116.4(6) . . ?
C12 C11 C18 124.1(6) . . ?
C10 C11 C18 119.3(6) . . ?
C11 C12 C13 123.6(6) . . ?
C11 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C8 117.6(6) . . ?
C12 C13 C22 115.4(5) . . ?
C8 C13 C22 126.5(5) . . ?
C15 C14 C17 108.4(6) . . ?
C15 C14 C16 105.6(5) . . ?
C17 C14 C16 108.9(6) . . ?
C15 C14 C9 115.5(5) . . ?
C17 C14 C9 111.5(5) . . ?
C16 C14 C9 106.6(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 109.4(6) . . ?
C19 C18 C11 110.0(5) . . ?
C20 C18 C11 112.3(5) . . ?
C19 C18 C21 108.8(6) . . ?
C20 C18 C21 108.2(6) . . ?
C11 C18 C21 108.0(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C25 109.8(5) . . ?
C23 C22 C13 116.4(5) . . ?
C25 C22 C13 112.1(5) . . ?
C23 C22 C24 105.2(5) . . ?
C25 C22 C24 108.4(5) . . ?
C13 C22 C24 104.4(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?



_database_code_depnum_ccdc_archive 'CCDC 995393'
