# 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_compound9

_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H64 Mo4 O4 P2'
_chemical_formula_sum            'C44 H64 Mo4 O4 P2'
_chemical_formula_weight         1102.65
_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                   10.2152(2)
_cell_length_b                   9.9810(2)
_cell_length_c                   20.4373(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.6030(10)
_cell_angle_gamma                90
_cell_volume                     2082.93(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18223
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      25.350
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.7092
_exptl_absorpt_correction_T_max  0.7977

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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  0.0232
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_number            12708
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             3756
_reflns_number_gt                3537
_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    'SHELXS-97 (Sheldrick, 1997)'
_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)+(0.0611P)²+0.7904P] 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         3756
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.418
_refine_ls_restrained_S_all      1.418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.889
_refine_diff_density_rms         0.477

#----------------------------------------------------------------------------#
#                   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'

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 0.35296(3) 0.65727(3) 0.535930(13) 0.01045(13) Uani 1 1 d . . .
Mo2 Mo 0.29026(3) 0.44043(3) 0.470794(13) 0.01017(13) Uani 1 1 d . . .
P1 P 0.33511(8) 0.64799(8) 0.42038(4) 0.0110(2) Uani 1 1 d . . .
O1 O 0.2831(2) 0.4873(2) 0.56178(11) 0.0134(5) Uani 1 1 d . . .
O2 O 0.5365(2) 0.6241(2) 0.53719(10) 0.0133(5) Uani 1 1 d . . .
C1 C 0.4083(4) 0.8556(3) 0.60209(19) 0.0209(8) Uani 1 1 d . . .
H1 H 0.4943 0.8818 0.611 0.025 Uiso 1 1 calc R . .
C2 C 0.3353(4) 0.7704(4) 0.64089(17) 0.0207(8) Uani 1 1 d . . .
H2 H 0.364 0.7288 0.6794 0.025 Uiso 1 1 calc R . .
C3 C 0.2093(4) 0.7587(4) 0.61087(18) 0.0213(8) Uani 1 1 d . . .
H3 H 0.1401 0.709 0.6269 0.026 Uiso 1 1 calc R . .
C4 C 0.2056(3) 0.8347(3) 0.55283(18) 0.0202(8) Uani 1 1 d . . .
H4 H 0.1346 0.8432 0.5237 0.024 Uiso 1 1 calc R . .
C5 C 0.3308(4) 0.8961(3) 0.54696(19) 0.0205(8) Uani 1 1 d . . .
H5 H 0.3567 0.9521 0.5133 0.025 Uiso 1 1 calc R . .
C6 C 0.1717(4) 0.3423(4) 0.37983(19) 0.0235(8) Uani 1 1 d . . .
H6 H 0.1919 0.367 0.3374 0.028 Uiso 1 1 calc R . .
C7 C 0.2236(4) 0.2335(4) 0.41418(19) 0.0213(8) Uani 1 1 d . . .
H7 H 0.2832 0.1722 0.3981 0.026 Uiso 1 1 calc R . .
C8 C 0.1716(4) 0.2309(4) 0.4771(2) 0.0254(9) Uani 1 1 d . . .
H8 H 0.1918 0.1701 0.5103 0.031 Uiso 1 1 calc R . .
C9 C 0.0827(4) 0.3389(4) 0.4798(2) 0.0303(10) Uani 1 1 d . . .
H9 H 0.032 0.3601 0.5154 0.036 Uiso 1 1 calc R . .
C10 C 0.0828(4) 0.4093(4) 0.4206(2) 0.0273(9) Uani 1 1 d . . .
H10 H 0.034 0.4853 0.4101 0.033 Uiso 1 1 calc R . .
C11 C 0.1944(3) 0.7334(3) 0.37767(16) 0.0144(7) Uani 1 1 d . . .
H11 H 0.1173 0.7059 0.4018 0.017 Uiso 1 1 calc R . .
C12 C 0.1921(3) 0.8885(3) 0.37939(17) 0.0183(7) Uani 1 1 d . . .
H12A H 0.2093 0.9193 0.4238 0.022 Uiso 1 1 calc R . .
H12B H 0.2601 0.9235 0.352 0.022 Uiso 1 1 calc R . .
C13 C 0.0583(4) 0.9403(4) 0.35486(19) 0.0226(8) Uani 1 1 d . . .
H13A H -0.0086 0.9107 0.3843 0.027 Uiso 1 1 calc R . .
H13B H 0.0589 1.0375 0.3549 0.027 Uiso 1 1 calc R . .
C14 C 0.0252(4) 0.8900(4) 0.28593(19) 0.0238(8) Uani 1 1 d . . .
H14A H 0.0859 0.9286 0.2555 0.029 Uiso 1 1 calc R . .
H14B H -0.0624 0.919 0.273 0.029 Uiso 1 1 calc R . .
C15 C 0.0326(4) 0.7373(4) 0.28222(19) 0.0241(8) Uani 1 1 d . . .
H15A H 0.018 0.7088 0.2372 0.029 Uiso 1 1 calc R . .
H15B H -0.0357 0.6985 0.3083 0.029 Uiso 1 1 calc R . .
C16 C 0.1662(4) 0.6866(4) 0.30732(17) 0.0199(8) Uani 1 1 d . . .
H16A H 0.234 0.7198 0.2792 0.024 Uiso 1 1 calc R . .
H16B H 0.1677 0.5895 0.3057 0.024 Uiso 1 1 calc R . .
C17 C 0.4834(3) 0.6637(3) 0.37138(16) 0.0135(7) Uani 1 1 d . . .
H17 H 0.555 0.6338 0.4008 0.016 Uiso 1 1 calc R . .
C18 C 0.4893(4) 0.5691(4) 0.31226(19) 0.0233(8) Uani 1 1 d . . .
H18A H 0.4708 0.4782 0.326 0.028 Uiso 1 1 calc R . .
H18B H 0.4233 0.595 0.2796 0.028 Uiso 1 1 calc R . .
C19 C 0.6251(4) 0.5747(4) 0.28228(19) 0.0276(9) Uani 1 1 d . . .
H19A H 0.6896 0.5391 0.3134 0.033 Uiso 1 1 calc R . .
H19B H 0.6255 0.519 0.2434 0.033 Uiso 1 1 calc R . .
C20 C 0.6624(4) 0.7159(4) 0.26434(18) 0.0284(9) Uani 1 1 d . . .
H20A H 0.603 0.7483 0.23 0.034 Uiso 1 1 calc R . .
H20B H 0.7502 0.7161 0.2475 0.034 Uiso 1 1 calc R . .
C21 C 0.6573(4) 0.8091(4) 0.3228(2) 0.0303(9) Uani 1 1 d . . .
H21A H 0.6775 0.8997 0.3092 0.036 Uiso 1 1 calc R . .
H21B H 0.7225 0.782 0.3555 0.036 Uiso 1 1 calc R . .
C22 C 0.5208(4) 0.8062(4) 0.3526(2) 0.0255(8) Uani 1 1 d . . .
H22A H 0.5205 0.8629 0.3911 0.031 Uiso 1 1 calc R . .
H22B H 0.4566 0.8411 0.3211 0.031 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 O2 1.904(2) . ?
Mo1 O1 1.921(2) . ?
Mo1 C4 2.356(3) . ?
Mo1 P1 2.3654(9) . ?
Mo1 C3 2.377(3) . ?
Mo1 C5 2.406(3) . ?
Mo1 C2 2.435(3) . ?
Mo1 C1 2.454(3) . ?
Mo1 Mo2 2.6112(4) . ?
Mo2 O2 1.894(2) 3_666 ?
Mo2 O1 1.921(2) . ?
Mo2 C10 2.349(4) . ?
Mo2 C9 2.361(4) . ?
Mo2 P1 2.3642(8) . ?
Mo2 C6 2.399(3) . ?
Mo2 C8 2.422(3) . ?
Mo2 C7 2.454(3) . ?
P1 C17 1.846(3) . ?
P1 C11 1.867(3) . ?
O2 Mo2 1.894(2) 3_666 ?
C1 C2 1.394(5) . ?
C1 C5 1.418(5) . ?
C1 H1 0.93 . ?
C2 C3 1.415(5) . ?
C2 H2 0.93 . ?
C3 C4 1.407(5) . ?
C3 H3 0.93 . ?
C4 C5 1.426(5) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 C7 1.390(5) . ?
C6 C10 1.417(6) . ?
C6 H6 0.93 . ?
C7 C8 1.404(6) . ?
C7 H7 0.93 . ?
C8 C9 1.411(6) . ?
C8 H8 0.93 . ?
C9 C10 1.398(6) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
C11 C16 1.531(5) . ?
C11 C12 1.549(4) . ?
C11 H11 0.98 . ?
C12 C13 1.532(5) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 C14 1.525(5) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 C15 1.528(5) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 C16 1.531(5) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C17 C22 1.524(5) . ?
C17 C18 1.536(5) . ?
C17 H17 0.98 . ?
C18 C19 1.533(5) . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 C20 1.508(6) . ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
C20 C21 1.516(6) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C22 1.538(5) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 O1 102.48(9) . . ?
O2 Mo1 C4 139.64(11) . . ?
O1 Mo1 C4 112.32(12) . . ?
O2 Mo1 P1 93.16(7) . . ?
O1 Mo1 P1 102.78(7) . . ?
C4 Mo1 P1 98.29(9) . . ?
O2 Mo1 C3 133.72(11) . . ?
O1 Mo1 C3 87.60(12) . . ?
C4 Mo1 C3 34.59(13) . . ?
P1 Mo1 C3 128.91(10) . . ?
O2 Mo1 C5 105.45(11) . . ?
O1 Mo1 C5 144.38(12) . . ?
C4 Mo1 C5 34.84(13) . . ?
P1 Mo1 C5 97.33(9) . . ?
C3 Mo1 C5 57.05(13) . . ?
O2 Mo1 C2 99.56(11) . . ?
O1 Mo1 C2 97.46(11) . . ?
C4 Mo1 C2 57.24(12) . . ?
P1 Mo1 C2 153.13(9) . . ?
C3 Mo1 C2 34.17(12) . . ?
C5 Mo1 C2 56.53(13) . . ?
O2 Mo1 C1 85.49(11) . . ?
O1 Mo1 C1 129.99(11) . . ?
C4 Mo1 C1 56.71(12) . . ?
P1 Mo1 C1 126.28(10) . . ?
C3 Mo1 C1 55.83(13) . . ?
C5 Mo1 C1 33.90(12) . . ?
C2 Mo1 C1 33.11(13) . . ?
O2 Mo1 Mo2 95.17(7) . . ?
O1 Mo1 Mo2 47.18(7) . . ?
C4 Mo1 Mo2 123.31(9) . . ?
P1 Mo1 Mo2 56.47(2) . . ?
C3 Mo1 Mo2 122.30(9) . . ?
C5 Mo1 Mo2 147.85(9) . . ?
C2 Mo1 Mo2 144.11(9) . . ?
C1 Mo1 Mo2 177.17(9) . . ?
O2 Mo2 O1 103.13(9) 3_666 . ?
O2 Mo2 C10 138.67(12) 3_666 . ?
O1 Mo2 C10 113.36(12) . . ?
O2 Mo2 C9 134.73(12) 3_666 . ?
O1 Mo2 C9 88.31(12) . . ?
C10 Mo2 C9 34.53(15) . . ?
O2 Mo2 P1 93.86(7) 3_666 . ?
O1 Mo2 P1 102.81(7) . . ?
C10 Mo2 P1 96.27(11) . . ?
C9 Mo2 P1 126.52(12) . . ?
O2 Mo2 C6 104.31(12) 3_666 . ?
O1 Mo2 C6 144.82(12) . . ?
C10 Mo2 C6 34.71(14) . . ?
C9 Mo2 C6 56.65(14) . . ?
P1 Mo2 C6 96.87(9) . . ?
O2 Mo2 C8 100.44(12) 3_666 . ?
O1 Mo2 C8 97.24(12) . . ?
C10 Mo2 C8 57.45(14) . . ?
C9 Mo2 C8 34.29(14) . . ?
P1 Mo2 C8 151.99(10) . . ?
C6 Mo2 C8 56.37(13) . . ?
O2 Mo2 C7 85.48(11) 3_666 . ?
O1 Mo2 C7 130.06(12) . . ?
C10 Mo2 C7 56.46(13) . . ?
C9 Mo2 C7 55.78(13) . . ?
P1 Mo2 C7 125.90(10) . . ?
C6 Mo2 C7 33.26(13) . . ?
C8 Mo2 C7 33.47(13) . . ?
O2 Mo2 Mo1 96.27(7) 3_666 . ?
O1 Mo2 Mo1 47.17(7) . . ?
C10 Mo2 Mo1 122.53(10) . . ?
C9 Mo2 Mo1 121.59(9) . . ?
P1 Mo2 Mo1 56.51(2) . . ?
C6 Mo2 Mo1 147.63(9) . . ?
C8 Mo2 Mo1 143.56(10) . . ?
C7 Mo2 Mo1 176.99(9) . . ?
C17 P1 C11 109.91(15) . . ?
C17 P1 Mo2 118.87(10) . . ?
C11 P1 Mo2 116.59(11) . . ?
C17 P1 Mo1 119.79(11) . . ?
C11 P1 Mo1 119.07(11) . . ?
Mo2 P1 Mo1 67.02(2) . . ?
Mo1 O1 Mo2 85.65(9) . . ?
Mo2 O2 Mo1 168.56(13) 3_666 . ?
C2 C1 C5 109.3(3) . . ?
C2 C1 Mo1 72.69(19) . . ?
C5 C1 Mo1 71.17(19) . . ?
C2 C1 H1 125.4 . . ?
C5 C1 H1 125.4 . . ?
Mo1 C1 H1 122.4 . . ?
C1 C2 C3 107.4(3) . . ?
C1 C2 Mo1 74.2(2) . . ?
C3 C2 Mo1 70.67(19) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
Mo1 C2 H2 120.6 . . ?
C4 C3 C2 108.9(3) . . ?
C4 C3 Mo1 71.9(2) . . ?
C2 C3 Mo1 75.2(2) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
Mo1 C3 H3 119.2 . . ?
C3 C4 C5 107.5(3) . . ?
C3 C4 Mo1 73.5(2) . . ?
C5 C4 Mo1 74.50(19) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
Mo1 C4 H4 117.7 . . ?
C1 C5 C4 107.0(3) . . ?
C1 C5 Mo1 74.9(2) . . ?
C4 C5 Mo1 70.66(19) . . ?
C1 C5 H5 126.5 . . ?
C4 C5 H5 126.5 . . ?
Mo1 C5 H5 119.8 . . ?
C7 C6 C10 108.2(4) . . ?
C7 C6 Mo2 75.5(2) . . ?
C10 C6 Mo2 70.7(2) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Mo2 C6 H6 119.6 . . ?
C6 C7 C8 109.2(3) . . ?
C6 C7 Mo2 71.2(2) . . ?
C8 C7 Mo2 72.0(2) . . ?
C6 C7 H7 125.4 . . ?
C8 C7 H7 125.4 . . ?
Mo2 C7 H7 123 . . ?
C7 C8 C9 106.4(3) . . ?
C7 C8 Mo2 74.5(2) . . ?
C9 C8 Mo2 70.5(2) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 H8 126.8 . . ?
Mo2 C8 H8 120.1 . . ?
C10 C9 C8 109.5(4) . . ?
C10 C9 Mo2 72.2(2) . . ?
C8 C9 Mo2 75.2(2) . . ?
C10 C9 H9 125.3 . . ?
C8 C9 H9 125.3 . . ?
Mo2 C9 H9 119 . . ?
C9 C10 C6 106.7(3) . . ?
C9 C10 Mo2 73.2(2) . . ?
C6 C10 Mo2 74.6(2) . . ?
C9 C10 H10 126.6 . . ?
C6 C10 H10 126.6 . . ?
Mo2 C10 H10 117.7 . . ?
C16 C11 C12 108.9(3) . . ?
C16 C11 P1 115.0(2) . . ?
C12 C11 P1 117.2(2) . . ?
C16 C11 H11 104.8 . . ?
C12 C11 H11 104.8 . . ?
P1 C11 H11 104.8 . . ?
C13 C12 C11 110.1(3) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.3(3) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108 . . ?
C13 C14 C15 111.4(3) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108 . . ?
C14 C15 C16 111.0(3) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108 . . ?
C15 C16 C11 110.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C22 C17 C18 111.1(3) . . ?
C22 C17 P1 115.5(2) . . ?
C18 C17 P1 115.2(2) . . ?
C22 C17 H17 104.5 . . ?
C18 C17 H17 104.5 . . ?
P1 C17 H17 104.5 . . ?
C19 C18 C17 110.3(3) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 111.6(3) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108 . . ?
C19 C20 C21 111.6(3) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108 . . ?
C20 C21 C22 110.6(3) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C17 C22 C21 110.7(3) . . ?
C17 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?



_database_code_depnum_ccdc_archive 'CCDC 985191'
#######################################################################
#
#                 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_compound8b

_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H50 Mo2 O2 P2'
_chemical_formula_sum            'C35 H50 Mo2 O2 P2'
_chemical_formula_weight         756.57
_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                   9.8356(2)
_cell_length_b                   10.4133(2)
_cell_length_c                   16.4722(4)
_cell_angle_alpha                85.8220(10)
_cell_angle_beta                 84.7120(10)
_cell_angle_gamma                86.141(2)
_cell_volume                     1672.34(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5947
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      25.350
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.916

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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  0.0454
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_number            24474
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             6133
_reflns_number_gt                5110
_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    'SHELXS-97 (Sheldrick, 1997)'
_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)+(0.0669P)²+0.1124P] 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         6133
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_restrained_S_all      1.305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.317

#----------------------------------------------------------------------------#
#                   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'

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 0.50802(3) 1.14121(3) 0.23542(2) 0.01322(13) Uani 1 1 d . . .
Mo2 Mo 0.24876(3) 1.14814(3) 0.32548(2) 0.01328(13) Uani 1 1 d . . .
P1 P 0.30998(10) 1.05160(10) 0.19573(6) 0.0123(2) Uani 1 1 d . . .
P2 P 0.44375(11) 1.26840(10) 0.34603(7) 0.0148(2) Uani 1 1 d . . .
O1 O 0.5707(3) 0.9140(3) 0.3612(2) 0.0285(8) Uani 1 1 d . . .
O2 O 0.1046(3) 1.2528(3) 0.26412(18) 0.0203(7) Uani 1 1 d . . .
C1 C 0.5398(4) 0.9981(4) 0.3144(3) 0.0191(9) Uani 1 1 d . . .
C2 C 0.1446(4) 1.3375(4) 0.3119(3) 0.0202(10) Uani 1 1 d . . .
C3 C 0.0364(5) 1.3972(4) 0.3733(3) 0.0229(10) Uani 1 1 d . . .
H3A H -0.0236 1.3313 0.3965 0.028 Uiso 1 1 calc R . .
H3B H 0.0813 1.4282 0.4175 0.028 Uiso 1 1 calc R . .
C4 C -0.0486(4) 1.5085(4) 0.3342(3) 0.0225(10) Uani 1 1 d . . .
C5 C -0.0989(4) 1.4984(4) 0.2595(3) 0.0220(10) Uani 1 1 d . . .
H5 H -0.0767 1.4245 0.2314 0.026 Uiso 1 1 calc R . .
C6 C -0.1825(4) 1.5979(5) 0.2259(3) 0.0243(10) Uani 1 1 d . . .
H6 H -0.2165 1.5889 0.1759 0.029 Uiso 1 1 calc R . .
C7 C -0.2144(5) 1.7051(5) 0.2640(4) 0.0409(14) Uani 1 1 d . . .
H7 H -0.2715 1.7701 0.2414 0.049 Uiso 1 1 calc R . .
C8 C -0.1616(7) 1.7197(6) 0.3386(4) 0.0548(18) Uani 1 1 d . . .
H8 H -0.182 1.7953 0.3652 0.066 Uiso 1 1 calc R . .
C9 C -0.0786(6) 1.6212(5) 0.3726(3) 0.0433(15) Uani 1 1 d . . .
H9 H -0.0429 1.6313 0.4219 0.052 Uiso 1 1 calc R . .
C10 C 0.6185(5) 1.1425(5) 0.1025(3) 0.0280(11) Uani 1 1 d . . .
H10 H 0.5751 1.1134 0.0601 0.034 Uiso 1 1 calc R . .
C11 C 0.7018(4) 1.0662(5) 0.1548(3) 0.0252(10) Uani 1 1 d . . .
H11 H 0.7243 0.9783 0.1527 0.03 Uiso 1 1 calc R . .
C12 C 0.7453(4) 1.1484(5) 0.2116(3) 0.0257(11) Uani 1 1 d . . .
H12 H 0.8007 1.1236 0.2535 0.031 Uiso 1 1 calc R . .
C13 C 0.6895(4) 1.2741(5) 0.1929(3) 0.0284(11) Uani 1 1 d . . .
H13 H 0.7015 1.3469 0.2204 0.034 Uiso 1 1 calc R . .
C14 C 0.6125(4) 1.2702(5) 0.1256(3) 0.0274(11) Uani 1 1 d . . .
H14 H 0.5654 1.3403 0.1005 0.033 Uiso 1 1 calc R . .
C15 C 0.1292(5) 1.1269(4) 0.4575(3) 0.0237(10) Uani 1 1 d . . .
H15 H 0.1032 1.1996 0.4862 0.028 Uiso 1 1 calc R . .
C16 C 0.2548(5) 1.0544(4) 0.4588(3) 0.0221(10) Uani 1 1 d . . .
H16 H 0.3263 1.0699 0.4893 0.026 Uiso 1 1 calc R . .
C17 C 0.2538(5) 0.9543(4) 0.4059(3) 0.0240(10) Uani 1 1 d . . .
H17 H 0.3248 0.8928 0.3948 0.029 Uiso 1 1 calc R . .
C18 C 0.1276(5) 0.9637(4) 0.3732(3) 0.0228(10) Uani 1 1 d . . .
H18 H 0.1 0.9089 0.3366 0.027 Uiso 1 1 calc R . .
C19 C 0.0490(4) 1.0690(4) 0.4045(3) 0.0229(10) Uani 1 1 d . . .
H19 H -0.0395 1.096 0.3927 0.028 Uiso 1 1 calc R . .
C20 C 0.2247(4) 1.1177(4) 0.1028(3) 0.0158(9) Uani 1 1 d . . .
H20 H 0.2608 1.0657 0.0575 0.019 Uiso 1 1 calc R . .
C21 C 0.2618(4) 1.2565(4) 0.0796(3) 0.0199(9) Uani 1 1 d . . .
H21A H 0.3605 1.2586 0.0703 0.024 Uiso 1 1 calc R . .
H21B H 0.2318 1.3092 0.1249 0.024 Uiso 1 1 calc R . .
C22 C 0.1965(4) 1.3146(4) 0.0026(3) 0.0224(10) Uani 1 1 d . . .
H22A H 0.2185 1.4041 -0.0076 0.027 Uiso 1 1 calc R . .
H22B H 0.234 1.2682 -0.0442 0.027 Uiso 1 1 calc R . .
C23 C 0.0416(5) 1.3066(5) 0.0130(3) 0.0267(11) Uani 1 1 d . . .
H23A H 0.0028 1.3587 0.0569 0.032 Uiso 1 1 calc R . .
H23B H 0.0026 1.3399 -0.0369 0.032 Uiso 1 1 calc R . .
C24 C 0.0068(4) 1.1676(4) 0.0325(3) 0.0218(10) Uani 1 1 d . . .
H24A H 0.042 1.1166 -0.0127 0.026 Uiso 1 1 calc R . .
H24B H -0.0918 1.1628 0.0393 0.026 Uiso 1 1 calc R . .
C25 C 0.0685(4) 1.1121(4) 0.1108(3) 0.0171(9) Uani 1 1 d . . .
H25A H 0.0299 1.1607 0.1563 0.021 Uiso 1 1 calc R . .
H25B H 0.0449 1.0232 0.1221 0.021 Uiso 1 1 calc R . .
C26 C 0.3186(4) 0.8723(4) 0.1911(2) 0.0136(8) Uani 1 1 d . . .
H26 H 0.339 0.836 0.2456 0.016 Uiso 1 1 calc R . .
C27 C 0.1888(4) 0.8109(4) 0.1717(3) 0.0197(9) Uani 1 1 d . . .
H27A H 0.1129 0.8376 0.2098 0.024 Uiso 1 1 calc R . .
H27B H 0.1667 0.8409 0.117 0.024 Uiso 1 1 calc R . .
C28 C 0.2083(4) 0.6643(4) 0.1773(3) 0.0228(10) Uani 1 1 d . . .
H28A H 0.2258 0.6339 0.2327 0.027 Uiso 1 1 calc R . .
H28B H 0.1252 0.6279 0.1646 0.027 Uiso 1 1 calc R . .
C29 C 0.3271(5) 0.6189(4) 0.1184(3) 0.0265(11) Uani 1 1 d . . .
H29A H 0.3056 0.6418 0.0627 0.032 Uiso 1 1 calc R . .
H29B H 0.3405 0.5257 0.125 0.032 Uiso 1 1 calc R . .
C30 C 0.4589(4) 0.6799(4) 0.1337(3) 0.0250(10) Uani 1 1 d . . .
H30A H 0.5307 0.6558 0.0922 0.03 Uiso 1 1 calc R . .
H30B H 0.4875 0.6469 0.1864 0.03 Uiso 1 1 calc R . .
C31 C 0.4390(4) 0.8273(4) 0.1319(3) 0.0198(9) Uani 1 1 d . . .
H31A H 0.4231 0.8609 0.0769 0.024 Uiso 1 1 calc R . .
H31B H 0.522 0.862 0.1462 0.024 Uiso 1 1 calc R . .
C32 C 0.5339(4) 1.2406(4) 0.4406(3) 0.0198(9) Uani 1 1 d . . .
H32A H 0.4821 1.2859 0.484 0.024 Uiso 1 1 calc R . .
H32B H 0.5373 1.1492 0.4572 0.024 Uiso 1 1 calc R . .
C33 C 0.6789(4) 1.2857(5) 0.4299(3) 0.0248(10) Uani 1 1 d . . .
H33A H 0.7283 1.2473 0.3839 0.037 Uiso 1 1 calc R . .
H33B H 0.7242 1.2604 0.4783 0.037 Uiso 1 1 calc R . .
H33C H 0.6757 1.3779 0.4209 0.037 Uiso 1 1 calc R . .
C34 C 0.4497(5) 1.4458(4) 0.3271(3) 0.0236(10) Uani 1 1 d . . .
H34A H 0.5449 1.4656 0.3169 0.028 Uiso 1 1 calc R . .
H34B H 0.4062 1.4708 0.2774 0.028 Uiso 1 1 calc R . .
C35 C 0.3839(5) 1.5302(5) 0.3934(3) 0.0352(12) Uani 1 1 d . . .
H35A H 0.2874 1.5187 0.4009 0.053 Uiso 1 1 calc R . .
H35B H 0.3988 1.619 0.3775 0.053 Uiso 1 1 calc R . .
H35C H 0.424 1.5061 0.4437 0.053 Uiso 1 1 calc R . .
H2 H 0.194(4) 1.401(4) 0.279(3) 0.016(11) 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 C1 1.935(5) . ?
Mo1 C12 2.336(4) . ?
Mo1 C11 2.343(4) . ?
Mo1 P2 2.3452(11) . ?
Mo1 C10 2.352(4) . ?
Mo1 C13 2.356(4) . ?
Mo1 C14 2.371(4) . ?
Mo1 P1 2.3792(10) . ?
Mo1 Mo2 2.8288(5) . ?
Mo2 O2 2.029(3) . ?
Mo2 C2 2.167(4) . ?
Mo2 C17 2.332(4) . ?
Mo2 C16 2.341(4) . ?
Mo2 C18 2.376(4) . ?
Mo2 C15 2.379(4) . ?
Mo2 C19 2.413(4) . ?
Mo2 P2 2.4220(11) . ?
Mo2 P1 2.4362(11) . ?
P1 C26 1.870(4) . ?
P1 C20 1.878(4) . ?
P2 C34 1.855(4) . ?
P2 C32 1.858(4) . ?
O1 C1 1.167(5) . ?
O2 C2 1.326(5) . ?
C2 C3 1.531(6) . ?
C2 H2 0.95(5) . ?
C3 C4 1.522(6) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 C9 1.376(7) . ?
C4 C5 1.379(6) . ?
C5 C6 1.394(6) . ?
C5 H5 0.93 . ?
C6 C7 1.325(7) . ?
C6 H6 0.93 . ?
C7 C8 1.398(8) . ?
C7 H7 0.93 . ?
C8 C9 1.386(7) . ?
C8 H8 0.93 . ?
C9 H9 0.93 . ?
C10 C14 1.405(7) . ?
C10 C11 1.410(7) . ?
C10 H10 0.93 . ?
C11 C12 1.425(7) . ?
C11 H11 0.93 . ?
C12 C13 1.409(7) . ?
C12 H12 0.93 . ?
C13 C14 1.403(7) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?
C15 C16 1.405(6) . ?
C15 C19 1.420(7) . ?
C15 H15 0.93 . ?
C16 C17 1.407(7) . ?
C16 H16 0.93 . ?
C17 C18 1.393(6) . ?
C17 H17 0.93 . ?
C18 C19 1.400(6) . ?
C18 H18 0.93 . ?
C19 H19 0.93 . ?
C20 C21 1.528(6) . ?
C20 C25 1.534(5) . ?
C20 H20 0.98 . ?
C21 C22 1.541(6) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 C23 1.525(6) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 C24 1.514(6) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 C25 1.534(6) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C26 C31 1.534(5) . ?
C26 C27 1.535(6) . ?
C26 H26 0.98 . ?
C27 C28 1.523(6) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 C29 1.521(6) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.531(6) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 C31 1.532(6) . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 C33 1.523(6) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 C35 1.522(7) . ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 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 C12 87.56(17) . . ?
C1 Mo1 C11 88.93(17) . . ?
C12 Mo1 C11 35.46(16) . . ?
C1 Mo1 P2 87.53(13) . . ?
C12 Mo1 P2 105.89(12) . . ?
C11 Mo1 P2 141.32(12) . . ?
C1 Mo1 C10 120.83(18) . . ?
C12 Mo1 C10 58.37(16) . . ?
C11 Mo1 C10 34.95(16) . . ?
P2 Mo1 C10 143.97(13) . . ?
C1 Mo1 C13 118.35(17) . . ?
C12 Mo1 C13 34.94(17) . . ?
C11 Mo1 C13 58.33(17) . . ?
P2 Mo1 C13 90.15(12) . . ?
C10 Mo1 C13 57.94(17) . . ?
C1 Mo1 C14 144.08(16) . . ?
C12 Mo1 C14 57.79(16) . . ?
C11 Mo1 C14 57.81(17) . . ?
P2 Mo1 C14 109.44(13) . . ?
C10 Mo1 C14 34.62(17) . . ?
C13 Mo1 C14 34.54(16) . . ?
C1 Mo1 P1 92.04(13) . . ?
C12 Mo1 P1 145.18(12) . . ?
C11 Mo1 P1 109.73(12) . . ?
P2 Mo1 P1 108.88(4) . . ?
C10 Mo1 P1 92.99(12) . . ?
C13 Mo1 P1 145.21(13) . . ?
C14 Mo1 P1 110.68(12) . . ?
C1 Mo1 Mo2 80.90(12) . . ?
C12 Mo1 Mo2 157.67(12) . . ?
C11 Mo1 Mo2 160.86(12) . . ?
P2 Mo1 Mo2 54.86(3) . . ?
C10 Mo1 Mo2 143.68(12) . . ?
C13 Mo1 Mo2 140.79(12) . . ?
C14 Mo1 Mo2 134.87(12) . . ?
P1 Mo1 Mo2 54.97(3) . . ?
O2 Mo2 C2 36.67(14) . . ?
O2 Mo2 C17 134.86(15) . . ?
C2 Mo2 C17 143.91(17) . . ?
O2 Mo2 C16 134.29(14) . . ?
C2 Mo2 C16 116.68(17) . . ?
C17 Mo2 C16 35.04(16) . . ?
O2 Mo2 C18 100.66(14) . . ?
C2 Mo2 C18 121.30(16) . . ?
C17 Mo2 C18 34.40(16) . . ?
C16 Mo2 C18 57.34(16) . . ?
O2 Mo2 C15 99.82(14) . . ?
C2 Mo2 C15 86.91(17) . . ?
C17 Mo2 C15 57.83(15) . . ?
C16 Mo2 C15 34.64(16) . . ?
C18 Mo2 C15 57.15(16) . . ?
O2 Mo2 C19 81.98(14) . . ?
C2 Mo2 C19 89.89(16) . . ?
C17 Mo2 C19 57.19(15) . . ?
C16 Mo2 C19 57.26(15) . . ?
C18 Mo2 C19 33.98(15) . . ?
C15 Mo2 C19 34.48(16) . . ?
O2 Mo2 P2 113.55(9) . . ?
C2 Mo2 P2 83.93(12) . . ?
C17 Mo2 P2 110.01(12) . . ?
C16 Mo2 P2 89.18(12) . . ?
C18 Mo2 P2 143.86(12) . . ?
C15 Mo2 P2 103.89(12) . . ?
C19 Mo2 P2 138.31(12) . . ?
O2 Mo2 P1 84.44(8) . . ?
C2 Mo2 P1 113.14(13) . . ?
C17 Mo2 P1 95.83(12) . . ?
C16 Mo2 P1 129.37(12) . . ?
C18 Mo2 P1 89.46(11) . . ?
C15 Mo2 P1 146.59(12) . . ?
C19 Mo2 P1 115.64(12) . . ?
P2 Mo2 P1 104.58(4) . . ?
O2 Mo2 Mo1 112.08(8) . . ?
C2 Mo2 Mo1 111.08(12) . . ?
C17 Mo2 Mo1 103.35(11) . . ?
C16 Mo2 Mo1 113.12(11) . . ?
C18 Mo2 Mo1 124.85(11) . . ?
C15 Mo2 Mo1 145.70(12) . . ?
C19 Mo2 Mo1 158.61(11) . . ?
P2 Mo2 Mo1 52.36(3) . . ?
P1 Mo2 Mo1 53.09(2) . . ?
C26 P1 C20 105.39(18) . . ?
C26 P1 Mo1 116.25(13) . . ?
C20 P1 Mo1 121.77(13) . . ?
C26 P1 Mo2 120.09(13) . . ?
C20 P1 Mo2 119.39(14) . . ?
Mo1 P1 Mo2 71.94(3) . . ?
C34 P2 C32 101.0(2) . . ?
C34 P2 Mo1 117.55(15) . . ?
C32 P2 Mo1 119.67(14) . . ?
C34 P2 Mo2 124.23(15) . . ?
C32 P2 Mo2 121.35(14) . . ?
Mo1 P2 Mo2 72.78(3) . . ?
C2 O2 Mo2 77.3(2) . . ?
O1 C1 Mo1 174.2(4) . . ?
O2 C2 C3 117.6(4) . . ?
O2 C2 Mo2 66.0(2) . . ?
C3 C2 Mo2 126.4(3) . . ?
O2 C2 H2 109(3) . . ?
C3 C2 H2 112(3) . . ?
Mo2 C2 H2 116(3) . . ?
C4 C3 C2 112.2(4) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C9 C4 C5 118.2(4) . . ?
C9 C4 C3 120.9(4) . . ?
C5 C4 C3 120.9(4) . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C4 C9 C8 120.6(5) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C14 C10 C11 108.1(4) . . ?
C14 C10 Mo1 73.4(3) . . ?
C11 C10 Mo1 72.2(3) . . ?
C14 C10 H10 126 . . ?
C11 C10 H10 126 . . ?
Mo1 C10 H10 120.3 . . ?
C10 C11 C12 107.5(4) . . ?
C10 C11 Mo1 72.9(3) . . ?
C12 C11 Mo1 72.0(2) . . ?
C10 C11 H11 126.2 . . ?
C12 C11 H11 126.2 . . ?
Mo1 C11 H11 120.7 . . ?
C13 C12 C11 107.8(4) . . ?
C13 C12 Mo1 73.3(2) . . ?
C11 C12 Mo1 72.5(2) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
Mo1 C12 H12 119.9 . . ?
C14 C13 C12 108.0(4) . . ?
C14 C13 Mo1 73.3(3) . . ?
C12 C13 Mo1 71.8(3) . . ?
C14 C13 H13 126 . . ?
C12 C13 H13 126 . . ?
Mo1 C13 H13 120.7 . . ?
C13 C14 C10 108.6(4) . . ?
C13 C14 Mo1 72.2(3) . . ?
C10 C14 Mo1 72.0(3) . . ?
C13 C14 H14 125.7 . . ?
C10 C14 H14 125.7 . . ?
Mo1 C14 H14 121.8 . . ?
C16 C15 C19 107.5(4) . . ?
C16 C15 Mo2 71.2(2) . . ?
C19 C15 Mo2 74.1(2) . . ?
C16 C15 H15 126.3 . . ?
C19 C15 H15 126.3 . . ?
Mo2 C15 H15 120.3 . . ?
C15 C16 C17 108.2(4) . . ?
C15 C16 Mo2 74.1(2) . . ?
C17 C16 Mo2 72.1(3) . . ?
C15 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
Mo2 C16 H16 119.6 . . ?
C18 C17 C16 107.9(4) . . ?
C18 C17 Mo2 74.5(3) . . ?
C16 C17 Mo2 72.8(2) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
Mo2 C17 H17 118.5 . . ?
C17 C18 C19 108.9(4) . . ?
C17 C18 Mo2 71.1(3) . . ?
C19 C18 Mo2 74.5(3) . . ?
C17 C18 H18 125.5 . . ?
C19 C18 H18 125.5 . . ?
Mo2 C18 H18 120.6 . . ?
C18 C19 C15 107.5(4) . . ?
C18 C19 Mo2 71.5(2) . . ?
C15 C19 Mo2 71.4(2) . . ?
C18 C19 H19 126.3 . . ?
C15 C19 H19 126.3 . . ?
Mo2 C19 H19 122.5 . . ?
C21 C20 C25 109.2(3) . . ?
C21 C20 P1 110.5(3) . . ?
C25 C20 P1 114.6(3) . . ?
C21 C20 H20 107.4 . . ?
C25 C20 H20 107.4 . . ?
P1 C20 H20 107.4 . . ?
C20 C21 C22 112.6(4) . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 110.9(4) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 109.6(4) . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 C25 110.8(4) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C20 C25 C24 111.4(3) . . ?
C20 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C20 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108 . . ?
C31 C26 C27 109.2(3) . . ?
C31 C26 P1 110.8(3) . . ?
C27 C26 P1 117.4(3) . . ?
C31 C26 H26 106.3 . . ?
C27 C26 H26 106.3 . . ?
P1 C26 H26 106.3 . . ?
C28 C27 C26 111.0(3) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108 . . ?
C29 C28 C27 110.9(4) . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108 . . ?
C28 C29 C30 111.0(4) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108 . . ?
C29 C30 C31 111.5(4) . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108 . . ?
C30 C31 C26 112.2(3) . . ?
C30 C31 H31A 109.2 . . ?
C26 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C26 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 P2 112.9(3) . . ?
C33 C32 H32A 109 . . ?
P2 C32 H32A 109 . . ?
C33 C32 H32B 109 . . ?
P2 C32 H32B 109 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 P2 117.9(4) . . ?
C35 C34 H34A 107.8 . . ?
P2 C34 H34A 107.8 . . ?
C35 C34 H34B 107.8 . . ?
P2 C34 H34B 107.8 . . ?
H34A C34 H34B 107.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?


_database_code_depnum_ccdc_archive 'CCDC 985192'
#######################################################################
#
#                 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      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H42 Mo2 N1 O3 P1'
_chemical_formula_sum            'C34 H42 Mo2 N1 O3 P1'
_chemical_formula_weight         735.54
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                   9.7328(6)
_cell_length_b                   11.0310(6)
_cell_length_c                   32.6832(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.841(2)
_cell_angle_gamma                90
_cell_volume                     3496.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1978
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.15
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_absorpt_correction_T_min  0.8923
_exptl_absorpt_correction_T_max  0.970

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

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromador  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_number            28130
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_full        26.41
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             7169
_reflns_number_gt                5090
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'BRUKER APEX'
_computing_cell_refinement       'BRUKER APEX'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0312P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7169
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.117

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.999 0.250 233.1 52.1
2 0.000 0.501 0.750 233.1 51.9
_platon_squeeze_details          
;
;

#----------------------------------------------------------------------------#
#                   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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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 0.43080(3) 0.60153(3) 0.598635(10) 0.01471(9) Uani 1 1 d . . .
Mo2 Mo 0.75981(3) 0.63599(3) 0.592706(9) 0.01446(9) Uani 1 1 d . . .
P1 P 0.59334(10) 0.74878(8) 0.63097(3) 0.0157(2) Uani 1 1 d . . .
O1 O 0.4112(3) 0.6821(2) 0.50745(8) 0.0253(7) Uani 1 1 d . . .
O2 O 0.9386(3) 0.7530(3) 0.66579(8) 0.0332(8) Uani 1 1 d . . .
O3 O 0.8341(3) 0.4068(2) 0.64459(8) 0.0309(7) Uani 1 1 d . . .
N4 N 0.2452(3) 0.8382(3) 0.60105(10) 0.0235(8) Uani 1 1 d . . .
C1 C 0.4220(4) 0.6529(3) 0.54223(12) 0.0184(9) Uani 1 1 d . . .
C2 C 0.8694(4) 0.7118(3) 0.63929(12) 0.0221(9) Uani 1 1 d . . .
C3 C 0.8005(4) 0.4937(4) 0.62637(11) 0.0228(9) Uani 1 1 d . . .
C4 C 0.3158(4) 0.7512(3) 0.60127(12) 0.0215(9) Uani 1 1 d . . .
C5 C 0.1824(4) 0.9504(3) 0.60373(12) 0.0218(9) Uani 1 1 d . . .
C6 C 0.1554(4) 0.9937(4) 0.64216(13) 0.0294(10) Uani 1 1 d . . .
H6 H 0.1779 0.9477 0.6656 0.035 Uiso 1 1 calc R . .
C7 C 0.0945(5) 1.1066(4) 0.64508(14) 0.0394(12) Uani 1 1 d . . .
H7 H 0.0762 1.1371 0.6706 0.047 Uiso 1 1 calc R . .
C8 C 0.0614(5) 1.1730(4) 0.61016(14) 0.0384(12) Uani 1 1 d . . .
H8 H 0.021 1.249 0.6122 0.046 Uiso 1 1 calc R . .
C9 C 0.0872(4) 1.1287(4) 0.57227(13) 0.0307(10) Uani 1 1 d . . .
H9 H 0.063 1.1748 0.5489 0.037 Uiso 1 1 calc R . .
C10 C 0.1488(4) 1.0162(3) 0.56820(12) 0.0210(9) Uani 1 1 d . . .
C11 C 0.1796(4) 0.9674(4) 0.52665(12) 0.0293(10) Uani 1 1 d . . .
H11A H 0.1319 1.0152 0.5054 0.044 Uiso 1 1 calc R . .
H11B H 0.1496 0.8847 0.5241 0.044 Uiso 1 1 calc R . .
H11C H 0.2771 0.9715 0.5241 0.044 Uiso 1 1 calc R . .
C12 C 0.3978(4) 0.3937(3) 0.59192(13) 0.0258(10) Uani 1 1 d . . .
H12 H 0.4423 0.3521 0.5721 0.031 Uiso 1 1 calc R . .
C13 C 0.2667(4) 0.4480(3) 0.58648(12) 0.0212(9) Uani 1 1 d . . .
H13 H 0.208 0.4472 0.5625 0.025 Uiso 1 1 calc R . .
C14 C 0.2399(4) 0.5036(3) 0.62356(12) 0.0222(9) Uani 1 1 d . . .
H14 H 0.1615 0.5481 0.6281 0.027 Uiso 1 1 calc R . .
C15 C 0.3522(4) 0.4805(3) 0.65291(12) 0.0243(10) Uani 1 1 d . . .
H15 H 0.3594 0.505 0.6802 0.029 Uiso 1 1 calc R . .
C16 C 0.4501(4) 0.4143(3) 0.63344(13) 0.0273(10) Uani 1 1 d . . .
H16 H 0.5349 0.3882 0.6455 0.033 Uiso 1 1 calc R . .
C17 C 0.7411(4) 0.5916(3) 0.52107(10) 0.0166(8) Uani 1 1 d . . .
H17 H 0.668 0.5472 0.5086 0.02 Uiso 1 1 calc R . .
C18 C 0.7445(4) 0.7204(3) 0.52524(11) 0.0188(9) Uani 1 1 d . . .
H18 H 0.6756 0.7744 0.5158 0.023 Uiso 1 1 calc R . .
C19 C 0.8730(4) 0.7500(3) 0.54642(11) 0.0198(9) Uani 1 1 d . . .
H19 H 0.9035 0.8275 0.5537 0.024 Uiso 1 1 calc R . .
C20 C 0.9472(4) 0.6405(3) 0.55467(11) 0.0205(9) Uani 1 1 d . . .
H20 H 1.0349 0.6342 0.5682 0.025 Uiso 1 1 calc R . .
C21 C 0.8651(4) 0.5425(3) 0.53874(11) 0.0191(9) Uani 1 1 d . . .
C22 C 0.9030(4) 0.4097(3) 0.53916(12) 0.0260(10) Uani 1 1 d . . .
H22A H 0.8211 0.3617 0.5401 0.039 Uiso 1 1 calc R . .
H22B H 0.9649 0.3927 0.5629 0.039 Uiso 1 1 calc R . .
H22C H 0.947 0.3905 0.5148 0.039 Uiso 1 1 calc R . .
C23 C 0.5779(4) 0.9148(3) 0.61968(11) 0.0182(9) Uani 1 1 d . . .
H23 H 0.493 0.9434 0.6307 0.022 Uiso 1 1 calc R . .
C24 C 0.5650(4) 0.9413(3) 0.57332(11) 0.0198(9) Uani 1 1 d . . .
H24A H 0.6478 0.9138 0.5616 0.024 Uiso 1 1 calc R . .
H24B H 0.4876 0.8962 0.5604 0.024 Uiso 1 1 calc R . .
C25 C 0.5440(4) 1.0760(3) 0.56421(12) 0.0242(10) Uani 1 1 d . . .
H25A H 0.4579 1.1027 0.5742 0.029 Uiso 1 1 calc R . .
H25B H 0.5387 1.0892 0.5348 0.029 Uiso 1 1 calc R . .
C26 C 0.6637(4) 1.1497(3) 0.58503(12) 0.0243(9) Uani 1 1 d . . .
H26A H 0.7485 1.1284 0.5732 0.029 Uiso 1 1 calc R . .
H26B H 0.6468 1.2354 0.5802 0.029 Uiso 1 1 calc R . .
C27 C 0.6794(5) 1.1253(3) 0.63099(13) 0.0297(10) Uani 1 1 d . . .
H27A H 0.5982 1.1545 0.6432 0.036 Uiso 1 1 calc R . .
H27B H 0.7585 1.1695 0.6433 0.036 Uiso 1 1 calc R . .
C28 C 0.6983(4) 0.9900(3) 0.64039(12) 0.0265(10) Uani 1 1 d . . .
H28A H 0.7033 0.9776 0.6699 0.032 Uiso 1 1 calc R . .
H28B H 0.7843 0.9624 0.6306 0.032 Uiso 1 1 calc R . .
C29 C 0.6136(4) 0.7498(3) 0.68822(11) 0.0202(9) Uani 1 1 d . . .
H29 H 0.6899 0.805 0.6964 0.024 Uiso 1 1 calc R . .
C30 C 0.6517(4) 0.6269(3) 0.70716(11) 0.0244(9) Uani 1 1 d . . .
H30A H 0.7372 0.5993 0.6971 0.029 Uiso 1 1 calc R . .
H30B H 0.5803 0.5687 0.6986 0.029 Uiso 1 1 calc R . .
C31 C 0.6687(5) 0.6316(4) 0.75394(12) 0.0374(12) Uani 1 1 d . . .
H31A H 0.6857 0.5504 0.7646 0.045 Uiso 1 1 calc R . .
H31B H 0.7484 0.681 0.7626 0.045 Uiso 1 1 calc R . .
C32 C 0.5434(6) 0.6831(5) 0.77183(13) 0.0570(16) Uani 1 1 d . . .
H32A H 0.5618 0.691 0.8013 0.068 Uiso 1 1 calc R . .
H32B H 0.4665 0.6279 0.7665 0.068 Uiso 1 1 calc R . .
C33 C 0.5054(6) 0.8062(5) 0.75342(13) 0.0518(15) Uani 1 1 d . . .
H33A H 0.5775 0.8641 0.7617 0.062 Uiso 1 1 calc R . .
H33B H 0.4207 0.8343 0.7639 0.062 Uiso 1 1 calc R . .
C34 C 0.4862(5) 0.8004(4) 0.70622(12) 0.0340(11) Uani 1 1 d . . .
H34A H 0.4074 0.7496 0.6979 0.041 Uiso 1 1 calc R . .
H34B H 0.4673 0.8811 0.6954 0.041 Uiso 1 1 calc R . .
H1 H 0.604(4) 0.552(3) 0.5860(10) 0.028(11) 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 Mo2 3.2467(5) . ?
Mo1 C1 1.924(4) . ?
Mo1 C4 2.001(4) . ?
Mo1 C12 2.322(4) . ?
Mo1 C13 2.339(4) . ?
Mo1 C14 2.354(4) . ?
Mo1 C16 2.357(4) . ?
Mo1 C15 2.397(4) . ?
Mo1 P1 2.4446(10) . ?
Mo1 H1 1.86(4) . ?
Mo2 C3 1.938(4) . ?
Mo2 C2 1.970(4) . ?
Mo2 C20 2.293(4) . ?
Mo2 C19 2.316(4) . ?
Mo2 C21 2.352(4) . ?
Mo2 C17 2.384(3) . ?
Mo2 C18 2.386(4) . ?
Mo2 P1 2.4657(11) . ?
Mo2 H1 1.77(3) . ?
P1 C29 1.865(4) . ?
P1 C23 1.872(4) . ?
O1 C1 1.178(4) . ?
O2 C2 1.145(4) . ?
O3 C3 1.161(4) . ?
N4 C4 1.180(5) . ?
N4 C5 1.386(5) . ?
C5 C10 1.385(5) . ?
C5 C6 1.390(5) . ?
C6 C7 1.385(5) . ?
C6 H6 0.93 . ?
C7 C8 1.372(6) . ?
C7 H7 0.93 . ?
C8 C9 1.374(6) . ?
C8 H8 0.93 . ?
C9 C10 1.389(5) . ?
C9 H9 0.93 . ?
C10 C11 1.514(5) . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 C13 1.408(5) . ?
C12 C16 1.427(5) . ?
C12 H12 0.93 . ?
C13 C14 1.402(5) . ?
C13 H13 0.93 . ?
C14 C15 1.415(5) . ?
C14 H14 0.93 . ?
C15 C16 1.396(5) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 C21 1.403(5) . ?
C17 C18 1.427(5) . ?
C17 H17 0.93 . ?
C18 C19 1.415(5) . ?
C18 H18 0.93 . ?
C19 C20 1.421(5) . ?
C19 H19 0.93 . ?
C20 C21 1.417(5) . ?
C20 H20 0.93 . ?
C21 C22 1.510(5) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 C24 1.538(5) . ?
C23 C28 1.544(5) . ?
C23 H23 0.98 . ?
C24 C25 1.525(5) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.532(5) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C26 C27 1.521(5) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 C28 1.531(5) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.523(5) . ?
C29 C34 1.523(5) . ?
C29 H29 0.98 . ?
C30 C31 1.525(5) . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C31 C32 1.507(6) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 C33 1.519(6) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 C34 1.540(5) . ?
C33 H33A 0.97 . ?
C33 H33B 0.97 . ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?

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 C4 79.51(15) . . ?
C1 Mo1 C12 101.87(15) . . ?
C4 Mo1 C12 138.19(15) . . ?
C1 Mo1 C13 94.36(14) . . ?
C4 Mo1 C13 103.20(15) . . ?
C12 Mo1 C13 35.15(13) . . ?
C1 Mo1 C14 119.63(14) . . ?
C4 Mo1 C14 84.45(15) . . ?
C12 Mo1 C14 58.18(14) . . ?
C13 Mo1 C14 34.76(12) . . ?
C1 Mo1 C16 135.72(15) . . ?
C4 Mo1 C16 136.41(15) . . ?
C12 Mo1 C16 35.49(13) . . ?
C13 Mo1 C16 58.21(14) . . ?
C14 Mo1 C16 57.58(14) . . ?
C1 Mo1 C15 151.92(14) . . ?
C4 Mo1 C15 102.32(15) . . ?
C12 Mo1 C15 57.98(14) . . ?
C13 Mo1 C15 57.74(13) . . ?
C14 Mo1 C15 34.65(12) . . ?
C16 Mo1 C15 34.13(13) . . ?
C1 Mo1 P1 101.15(11) . . ?
C4 Mo1 P1 77.11(11) . . ?
C12 Mo1 P1 140.89(10) . . ?
C13 Mo1 P1 164.22(10) . . ?
C14 Mo1 P1 131.02(10) . . ?
C16 Mo1 P1 110.56(11) . . ?
C15 Mo1 P1 106.59(10) . . ?
C1 Mo1 H1 80.8(10) . . ?
C4 Mo1 H1 140.8(11) . . ?
C12 Mo1 H1 79.1(11) . . ?
C13 Mo1 H1 111.8(11) . . ?
C14 Mo1 H1 134.7(11) . . ?
C16 Mo1 H1 79.3(11) . . ?
C15 Mo1 H1 110.8(11) . . ?
P1 Mo1 H1 73.9(10) . . ?
C3 Mo2 C2 80.43(15) . . ?
C3 Mo2 C20 101.04(15) . . ?
C2 Mo2 C20 90.35(15) . . ?
C3 Mo2 C19 136.45(15) . . ?
C2 Mo2 C19 91.03(14) . . ?
C20 Mo2 C19 35.92(12) . . ?
C3 Mo2 C21 89.39(14) . . ?
C2 Mo2 C21 121.59(15) . . ?
C20 Mo2 C21 35.50(12) . . ?
C19 Mo2 C21 59.12(13) . . ?
C3 Mo2 C17 112.72(14) . . ?
C2 Mo2 C17 146.90(15) . . ?
C20 Mo2 C17 58.02(13) . . ?
C19 Mo2 C17 58.06(12) . . ?
C21 Mo2 C17 34.45(12) . . ?
C3 Mo2 C18 146.52(14) . . ?
C2 Mo2 C18 122.41(14) . . ?
C20 Mo2 C18 58.74(13) . . ?
C19 Mo2 C18 34.99(12) . . ?
C21 Mo2 C18 58.35(13) . . ?
C17 Mo2 C18 34.81(12) . . ?
C3 Mo2 P1 103.43(12) . . ?
C2 Mo2 P1 74.33(12) . . ?
C20 Mo2 P1 148.31(9) . . ?
C19 Mo2 P1 115.25(10) . . ?
C21 Mo2 P1 161.52(10) . . ?
C17 Mo2 P1 127.07(9) . . ?
C18 Mo2 P1 106.23(9) . . ?
C3 Mo2 H1 77.2(11) . . ?
C2 Mo2 H1 136.0(11) . . ?
C20 Mo2 H1 130.8(11) . . ?
C19 Mo2 H1 130.6(11) . . ?
C21 Mo2 H1 95.7(11) . . ?
C17 Mo2 H1 77.1(11) . . ?
C18 Mo2 H1 95.9(11) . . ?
P1 Mo2 H1 74.7(11) . . ?
C29 P1 C23 101.07(16) . . ?
C29 P1 Mo1 116.59(13) . . ?
C23 P1 Mo1 121.78(12) . . ?
C29 P1 Mo2 119.57(13) . . ?
C23 P1 Mo2 116.04(13) . . ?
Mo1 P1 Mo2 82.78(3) . . ?
C4 N4 C5 170.2(4) . . ?
O1 C1 Mo1 177.2(3) . . ?
O2 C2 Mo2 176.7(4) . . ?
O3 C3 Mo2 174.3(4) . . ?
N4 C4 Mo1 176.9(4) . . ?
C10 C5 N4 119.3(4) . . ?
C10 C5 C6 121.9(4) . . ?
N4 C5 C6 118.8(3) . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 120.7(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 121.2(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C9 117.4(4) . . ?
C5 C10 C11 121.0(3) . . ?
C9 C10 C11 121.5(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C16 107.4(4) . . ?
C13 C12 Mo1 73.1(2) . . ?
C16 C12 Mo1 73.6(2) . . ?
C13 C12 H12 126.3 . . ?
C16 C12 H12 126.3 . . ?
Mo1 C12 H12 119 . . ?
C14 C13 C12 108.0(3) . . ?
C14 C13 Mo1 73.2(2) . . ?
C12 C13 Mo1 71.8(2) . . ?
C14 C13 H13 126 . . ?
C12 C13 H13 126 . . ?
Mo1 C13 H13 120.8 . . ?
C13 C14 C15 108.5(4) . . ?
C13 C14 Mo1 72.0(2) . . ?
C15 C14 Mo1 74.3(2) . . ?
C13 C14 H14 125.7 . . ?
C15 C14 H14 125.7 . . ?
Mo1 C14 H14 119.7 . . ?
C16 C15 C14 107.6(4) . . ?
C16 C15 Mo1 71.4(2) . . ?
C14 C15 Mo1 71.0(2) . . ?
C16 C15 H15 126.2 . . ?
C14 C15 H15 126.2 . . ?
Mo1 C15 H15 123.1 . . ?
C15 C16 C12 108.3(4) . . ?
C15 C16 Mo1 74.5(2) . . ?
C12 C16 Mo1 70.9(2) . . ?
C15 C16 H16 125.8 . . ?
C12 C16 H16 125.8 . . ?
Mo1 C16 H16 120.5 . . ?
C21 C17 C18 109.4(3) . . ?
C21 C17 Mo2 71.5(2) . . ?
C18 C17 Mo2 72.7(2) . . ?
C21 C17 H17 125.3 . . ?
C18 C17 H17 125.3 . . ?
Mo2 C17 H17 122.1 . . ?
C19 C18 C17 106.8(3) . . ?
C19 C18 Mo2 69.8(2) . . ?
C17 C18 Mo2 72.5(2) . . ?
C19 C18 H18 126.6 . . ?
C17 C18 H18 126.6 . . ?
Mo2 C18 H18 122.8 . . ?
C18 C19 C20 108.1(3) . . ?
C18 C19 Mo2 75.2(2) . . ?
C20 C19 Mo2 71.2(2) . . ?
C18 C19 H19 125.9 . . ?
C20 C19 H19 125.9 . . ?
Mo2 C19 H19 119.5 . . ?
C21 C20 C19 108.5(3) . . ?
C21 C20 Mo2 74.5(2) . . ?
C19 C20 Mo2 72.9(2) . . ?
C21 C20 H20 125.8 . . ?
C19 C20 H20 125.8 . . ?
Mo2 C20 H20 118.7 . . ?
C17 C21 C20 107.2(3) . . ?
C17 C21 C22 125.4(3) . . ?
C20 C21 C22 127.4(3) . . ?
C17 C21 Mo2 74.0(2) . . ?
C20 C21 Mo2 70.0(2) . . ?
C22 C21 Mo2 122.7(2) . . ?
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 . . ?
C24 C23 C28 109.0(3) . . ?
C24 C23 P1 112.3(2) . . ?
C28 C23 P1 113.2(2) . . ?
C24 C23 H23 107.4 . . ?
C28 C23 H23 107.4 . . ?
P1 C23 H23 107.4 . . ?
C25 C24 C23 112.1(3) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 110.3(3) . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 110.7(3) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 111.8(3) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C23 111.2(3) . . ?
C27 C28 H28A 109.4 . . ?
C23 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C23 C28 H28B 109.4 . . ?
H28A C28 H28B 108 . . ?
C30 C29 C34 110.3(3) . . ?
C30 C29 P1 113.8(3) . . ?
C34 C29 P1 111.7(3) . . ?
C30 C29 H29 106.9 . . ?
C34 C29 H29 106.9 . . ?
P1 C29 H29 106.9 . . ?
C29 C30 C31 112.3(3) . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 112.3(4) . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 111.2(4) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108 . . ?
C32 C33 C34 111.4(4) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108 . . ?
C29 C34 C33 111.6(4) . . ?
C29 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C29 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108 . . ?
Mo1 H1 Mo2 127(2) . . ?



_database_code_depnum_ccdc_archive 'CCDC 985193'
