data_compound2
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C25 H35 Mo2 O2 P'
_chemical_formula_sum
 'C25 H35 Mo2 O2 P'
_chemical_formula_weight          590.38
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mo'  'Mo'  -1.6832   0.6857
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    C2/c
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    35.85(3)
_cell_length_b                    8.899(7)
_cell_length_c                    15.788(15)
_cell_angle_alpha                 90.00
_cell_angle_beta                  102.58(2)
_cell_angle_gamma                 90.00
_cell_volume                      4916(7)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     28
_cell_measurement_theta_min       10.45
_cell_measurement_theta_max       19.72
 
_exptl_crystal_description        prism
_exptl_crystal_colour             black
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.20
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.595
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2400
_exptl_absorpt_coefficient_mu     1.104
_exptl_absorpt_correction_type    'none'
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'theta-2theta'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          1
_diffrn_standards_interval_count  100
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         'none'
_diffrn_reflns_number             7232
_diffrn_reflns_av_R_equivalents   0.0244
_diffrn_reflns_av_sigmaI/netI     0.0316
_diffrn_reflns_limit_h_min        -50
_diffrn_reflns_limit_h_max        49
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          3.11
_diffrn_reflns_theta_max          29.99
_reflns_number_total              7007
_reflns_number_gt                 4838
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_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)+(0.0470P)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_extinction_coef        ?
_refine_ls_number_reflns          7007
_refine_ls_number_parameters      294
_refine_ls_number_restraints      12
_refine_ls_R_factor_all           0.0585
_refine_ls_R_factor_gt            0.0330
_refine_ls_wR_factor_ref          0.0852
_refine_ls_wR_factor_gt           0.0770
_refine_ls_goodness_of_fit_ref    1.004
_refine_ls_restrained_S_all       1.003
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.92921(9) 0.0285(3) -0.07626(19) 0.0423(7) Uani 1 1 d . A .
C2 C 0.92930(9) 0.4745(3) 0.00594(19) 0.0409(7) Uani 1 1 d . . .
C3 C 0.90859(13) 0.1367(5) 0.1529(2) 0.0657(11) Uani 1 1 d . A .
H3 H 0.8911 0.2066 0.1646 0.079 Uiso 1 1 calc R . .
C4 C 0.94785(13) 0.1513(5) 0.1742(2) 0.0679(11) Uani 1 1 d . A .
H4 H 0.9612 0.2327 0.2030 0.081 Uiso 1 1 calc R . .
C5 C 0.96413(12) 0.0252(5) 0.1459(2) 0.0639(10) Uani 1 1 d . A .
H5 H 0.9902 0.0076 0.1524 0.077 Uiso 1 1 calc R . .
C6 C 0.93497(15) -0.0705(4) 0.1062(2) 0.0701(12) Uani 1 1 d . A .
H6 H 0.9379 -0.1632 0.0812 0.084 Uiso 1 1 calc R . .
C7 C 0.89959(12) -0.0002(5) 0.1109(2) 0.0698(12) Uani 1 1 d . A .
H7 H 0.8752 -0.0387 0.0898 0.084 Uiso 1 1 calc R . .
C8 C 0.90896(13) 0.3672(5) -0.2431(2) 0.0692(12) Uani 1 1 d . . .
H8 H 0.8915 0.2975 -0.2723 0.083 Uiso 1 1 calc R . .
C9 C 0.94817(14) 0.3514(5) -0.2255(2) 0.0703(12) Uani 1 1 d . . .
H9 H 0.9615 0.2698 -0.2409 0.084 Uiso 1 1 calc R . .
C10 C 0.96416(12) 0.4766(5) -0.1814(2) 0.0660(11) Uani 1 1 d . . .
H10 H 0.9902 0.4940 -0.1622 0.079 Uiso 1 1 calc R . .
C11 C 0.93536(15) 0.5727(4) -0.1702(2) 0.0721(12) Uani 1 1 d . . .
H11 H 0.9384 0.6650 -0.1420 0.087 Uiso 1 1 calc R . .
C12 C 0.89991(12) 0.5028(5) -0.2106(2) 0.0720(13) Uani 1 1 d . . .
H12 H 0.8755 0.5415 -0.2141 0.086 Uiso 1 1 calc R . .
C13 C 0.84147(9) 0.1350(3) -0.1492(2) 0.0457(7) Uani 1 1 d . . .
H13 H 0.8592 0.1023 -0.1848 0.055 Uiso 1 1 calc R . .
C14 C 0.81048(10) 0.2173(4) -0.2125(2) 0.0559(9) Uani 1 1 d . . .
H14A H 0.8212 0.3066 -0.2332 0.067 Uiso 1 1 calc R . .
H14B H 0.7907 0.2488 -0.1830 0.067 Uiso 1 1 calc R . .
C15 C 0.79268(12) 0.1168(5) -0.2904(2) 0.0689(11) Uani 1 1 d . . .
H15A H 0.7712 0.1689 -0.3262 0.083 Uiso 1 1 calc R . .
H15B H 0.8114 0.0996 -0.3253 0.083 Uiso 1 1 calc R . .
C16 C 0.77955(13) -0.0302(5) -0.2633(3) 0.0826(14) Uani 1 1 d . . .
H16A H 0.7716 -0.0931 -0.3143 0.099 Uiso 1 1 calc R . .
H16B H 0.7574 -0.0140 -0.2384 0.099 Uiso 1 1 calc R . .
C17 C 0.80928(12) -0.1106(4) -0.1992(3) 0.0712(11) Uani 1 1 d . . .
H17A H 0.8296 -0.1423 -0.2270 0.085 Uiso 1 1 calc R . .
H17B H 0.7982 -0.1999 -0.1796 0.085 Uiso 1 1 calc R . .
C18 C 0.82645(10) -0.0108(4) -0.1197(2) 0.0544(9) Uani 1 1 d . . .
H18A H 0.8070 0.0109 -0.0874 0.065 Uiso 1 1 calc R . .
H18B H 0.8471 -0.0642 -0.0816 0.065 Uiso 1 1 calc R . .
C19 C 0.84197(8) 0.3719(3) -0.0066(2) 0.0388(6) Uani 1 1 d . . .
H19 H 0.8598 0.4062 0.0460 0.047 Uiso 1 1 calc R . .
C20 C 0.82623(10) 0.5170(3) -0.0533(2) 0.0479(8) Uani 1 1 d . . .
H20A H 0.8071 0.4924 -0.1051 0.057 Uiso 1 1 calc R . .
H20B H 0.8468 0.5711 -0.0710 0.057 Uiso 1 1 calc R . .
C21 C 0.80826(12) 0.6172(4) 0.0061(3) 0.0677(11) Uani 1 1 d . . .
H21A H 0.8281 0.6512 0.0544 0.081 Uiso 1 1 calc R . .
H21B H 0.7971 0.7051 -0.0260 0.081 Uiso 1 1 calc R . .
C22 C 0.77797(11) 0.5358(5) 0.0406(3) 0.0717(11) Uani 1 1 d . . .
H22A H 0.7566 0.5133 -0.0070 0.086 Uiso 1 1 calc R . .
H22B H 0.7687 0.6006 0.0810 0.086 Uiso 1 1 calc R . .
C23 C 0.79287(10) 0.3912(4) 0.0862(2) 0.0595(9) Uani 1 1 d . . .
H23A H 0.7720 0.3382 0.1033 0.071 Uiso 1 1 calc R . .
H23B H 0.8119 0.4144 0.1383 0.071 Uiso 1 1 calc R . .
C24 C 0.81074(9) 0.2898(4) 0.0268(2) 0.0509(8) Uani 1 1 d . . .
H24A H 0.8215 0.2011 0.0587 0.061 Uiso 1 1 calc R . .
H24B H 0.7910 0.2573 -0.0221 0.061 Uiso 1 1 calc R . .
O1 O 0.92945(9) -0.0562(3) -0.13234(16) 0.0764(8) Uani 1 1 d . . .
O2 O 0.92938(9) 0.5590(3) 0.06201(16) 0.0743(8) Uani 1 1 d . . .
P P 0.871524(18) 0.25240(8) -0.06329(4) 0.02785(13) Uani 1 1 d . A .
Mo1 Mo 0.928950(6) 0.15220(2) 0.023461(13) 0.02848(6) Uani 1 1 d . . .
Mo2 Mo 0.929002(6) 0.35019(2) -0.093959(13) 0.02910(7) Uani 1 1 d . A .
C1B C 0.9851(3) 0.2540(12) -0.0214(7) 0.055(3) Uiso 0.50 1 d PD A 1
C1A C 0.9852(3) 0.2507(12) 0.0040(7) 0.050(2) Uiso 0.50 1 d PD A 2
H1B H 0.9892(13) 0.182(5) 0.023(3) 0.002(10) Uiso 0.50 1 d PD B 1
H2B H 0.993(3) 0.355(4) -0.006(5) 0.09(4) Uiso 0.50 1 d PD C 1
H3B H 0.989(3) 0.223(9) -0.077(3) 0.13(4) Uiso 0.50 1 d PD D 1
H1A H 0.992(3) 0.332(6) -0.031(5) 0.07(3) Uiso 0.50 1 d PD E 2
H2A H 0.9925(17) 0.271(8) 0.0642(16) 0.06(2) Uiso 0.50 1 d PD F 2
H3A H 0.9906(18) 0.154(4) -0.017(4) 0.05(2) Uiso 0.50 1 d PD G 2
 
 
_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
C1 O1 1.164(4) . ?
C1 Mo1 1.923(3) . ?
C2 O2 1.161(4) . ?
C2 Mo2 1.924(3) . ?
C3 C4 1.380(6) . ?
C3 C7 1.391(6) . ?
C3 Mo1 2.319(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(5) . ?
C4 Mo1 2.329(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(6) . ?
C5 Mo1 2.354(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.431(6) . ?
C6 Mo1 2.358(3) . ?
C6 H6 0.9300 . ?
C7 Mo1 2.342(3) . ?
C7 H7 0.9300 . ?
C8 C12 1.378(6) . ?
C8 C9 1.379(6) . ?
C8 Mo2 2.313(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(6) . ?
C9 Mo2 2.325(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(6) . ?
C10 Mo2 2.349(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.434(6) . ?
C11 Mo2 2.354(4) . ?
C11 H11 0.9300 . ?
C12 Mo2 2.342(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.512(4) . ?
C13 C18 1.517(4) . ?
C13 P 1.859(3) . ?
C13 H13 0.9800 . ?
C14 C15 1.542(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.484(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.484(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.551(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.524(4) . ?
C19 C20 1.532(4) . ?
C19 P 1.862(3) . ?
C19 H19 0.9800 . ?
C20 C21 1.535(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.502(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.514(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.538(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
P Mo2 2.3818(15) . ?
P Mo1 2.3836(14) . ?
Mo1 C1A 2.281(10) . ?
Mo1 C1B 2.449(11) . ?
Mo1 Mo2 2.5579(16) . ?
Mo1 H1B 2.18(5) . ?
Mo2 C1B 2.255(10) . ?
Mo2 C1A 2.425(10) . ?
C1B H1B 0.940(18) . ?
C1B H2B 0.963(19) . ?
C1B H3B 0.955(19) . ?
C1B H1A 0.77(4) . ?
C1B H2A 1.33(2) . ?
C1B H3A 0.91(3) . ?
C1A H1B 0.68(3) . ?
C1A H2B 1.00(3) . ?
C1A H3B 1.33(2) . ?
C1A H1A 0.977(19) . ?
C1A H2A 0.947(19) . ?
C1A H3A 0.958(18) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O1 C1 Mo1 174.6(3) . . ?
O2 C2 Mo2 174.7(3) . . ?
C4 C3 C7 108.5(4) . . ?
C4 C3 Mo1 73.1(2) . . ?
C7 C3 Mo1 73.5(2) . . ?
C4 C3 H3 125.8 . . ?
C7 C3 H3 125.8 . . ?
Mo1 C3 H3 119.4 . . ?
C3 C4 C5 108.9(4) . . ?
C3 C4 Mo1 72.3(2) . . ?
C5 C4 Mo1 73.8(2) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 H4 125.5 . . ?
Mo1 C4 H4 120.0 . . ?
C4 C5 C6 108.3(4) . . ?
C4 C5 Mo1 71.8(2) . . ?
C6 C5 Mo1 73.0(2) . . ?
C4 C5 H5 125.8 . . ?
C6 C5 H5 125.8 . . ?
Mo1 C5 H5 121.1 . . ?
C5 C6 C7 107.3(3) . . ?
C5 C6 Mo1 72.7(2) . . ?
C7 C6 Mo1 71.68(19) . . ?
C5 C6 H6 126.4 . . ?
C7 C6 H6 126.4 . . ?
Mo1 C6 H6 121.0 . . ?
C3 C7 C6 106.9(4) . . ?
C3 C7 Mo1 71.7(2) . . ?
C6 C7 Mo1 72.9(2) . . ?
C3 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
Mo1 C7 H7 120.7 . . ?
C12 C8 C9 109.0(4) . . ?
C12 C8 Mo2 73.9(2) . . ?
C9 C8 Mo2 73.2(2) . . ?
C12 C8 H8 125.5 . . ?
C9 C8 H8 125.5 . . ?
Mo2 C8 H8 119.2 . . ?
C10 C9 C8 108.3(4) . . ?
C10 C9 Mo2 73.9(2) . . ?
C8 C9 Mo2 72.2(2) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Mo2 C9 H9 119.9 . . ?
C9 C10 C11 109.0(4) . . ?
C9 C10 Mo2 72.0(2) . . ?
C11 C10 Mo2 73.1(2) . . ?
C9 C10 H10 125.5 . . ?
C11 C10 H10 125.5 . . ?
Mo2 C10 H10 121.1 . . ?
C10 C11 C12 106.8(4) . . ?
C10 C11 Mo2 72.7(2) . . ?
C12 C11 Mo2 71.76(19) . . ?
C10 C11 H11 126.6 . . ?
C12 C11 H11 126.6 . . ?
Mo2 C11 H11 120.8 . . ?
C8 C12 C11 106.7(4) . . ?
C8 C12 Mo2 71.6(2) . . ?
C11 C12 Mo2 72.7(2) . . ?
C8 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
Mo2 C12 H12 120.9 . . ?
C14 C13 C18 111.0(3) . . ?
C14 C13 P 115.8(2) . . ?
C18 C13 P 116.4(2) . . ?
C14 C13 H13 103.9 . . ?
C18 C13 H13 103.9 . . ?
P C13 H13 103.9 . . ?
C13 C14 C15 111.3(3) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 112.6(3) . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 C17 113.3(3) . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C18 112.1(3) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C13 C18 C17 110.2(3) . . ?
C13 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C13 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C24 C19 C20 110.4(2) . . ?
C24 C19 P 115.5(2) . . ?
C20 C19 P 116.0(2) . . ?
C24 C19 H19 104.5 . . ?
C20 C19 H19 104.5 . . ?
P C19 H19 104.5 . . ?
C19 C20 C21 110.8(3) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 112.0(3) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 111.9(3) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 111.1(3) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C19 C24 C23 111.4(3) . . ?
C19 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C19 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C13 P C19 111.81(16) . . ?
C13 P Mo2 116.53(12) . . ?
C19 P Mo2 119.80(10) . . ?
C13 P Mo1 119.99(11) . . ?
C19 P Mo1 116.63(11) . . ?
Mo2 P Mo1 64.93(5) . . ?
C1 Mo1 C1A 87.0(3) . . ?
C1 Mo1 C3 138.25(15) . . ?
C1A Mo1 C3 126.8(3) . . ?
C1 Mo1 C4 141.51(14) . . ?
C1A Mo1 C4 94.0(3) . . ?
C3 Mo1 C4 34.55(15) . . ?
C1 Mo1 C7 103.51(16) . . ?
C1A Mo1 C7 145.7(3) . . ?
C3 Mo1 C7 34.74(14) . . ?
C4 Mo1 C7 57.57(15) . . ?
C1 Mo1 C5 107.47(15) . . ?
C1A Mo1 C5 87.9(3) . . ?
C3 Mo1 C5 57.52(14) . . ?
C4 Mo1 C5 34.35(13) . . ?
C7 Mo1 C5 57.81(15) . . ?
C1 Mo1 C6 87.48(14) . . ?
C1A Mo1 C6 114.9(3) . . ?
C3 Mo1 C6 58.01(14) . . ?
C4 Mo1 C6 57.29(14) . . ?
C7 Mo1 C6 35.44(15) . . ?
C5 Mo1 C6 34.26(14) . . ?
C1 Mo1 P 84.34(10) . . ?
C1A Mo1 P 117.2(3) . . ?
C3 Mo1 P 97.49(12) . . ?
C4 Mo1 P 127.68(12) . . ?
C7 Mo1 P 96.46(11) . . ?
C5 Mo1 P 153.20(10) . . ?
C6 Mo1 P 126.60(13) . . ?
C1 Mo1 C1B 79.9(3) . . ?
C1A Mo1 C1B 8.8(4) . . ?
C3 Mo1 C1B 135.5(3) . . ?
C4 Mo1 C1B 102.9(3) . . ?
C7 Mo1 C1B 152.6(3) . . ?
C5 Mo1 C1B 95.0(3) . . ?
C6 Mo1 C1B 119.3(3) . . ?
P Mo1 C1B 110.9(2) . . ?
C1 Mo1 Mo2 78.47(11) . . ?
C1A Mo1 Mo2 59.8(3) . . ?
C3 Mo1 Mo2 136.86(11) . . ?
C4 Mo1 Mo2 134.21(11) . . ?
C7 Mo1 Mo2 153.82(11) . . ?
C5 Mo1 Mo2 147.23(11) . . ?
C6 Mo1 Mo2 165.06(9) . . ?
P Mo1 Mo2 57.50(4) . . ?
C1B Mo1 Mo2 53.5(2) . . ?
C1 Mo1 H1B 83.5(14) . . ?
C1A Mo1 H1B 17.4(7) . . ?
C3 Mo1 H1B 120.8(10) . . ?
C4 Mo1 H1B 86.2(10) . . ?
C7 Mo1 H1B 130.2(6) . . ?
C5 Mo1 H1B 72.9(6) . . ?
C6 Mo1 H1B 97.6(6) . . ?
P Mo1 H1B 133.3(5) . . ?
C1B Mo1 H1B 22.5(5) . . ?
Mo2 Mo1 H1B 76.0(5) . . ?
C2 Mo2 C1B 87.5(3) . . ?
C2 Mo2 C8 137.91(16) . . ?
C1B Mo2 C8 125.9(3) . . ?
C2 Mo2 C9 141.20(14) . . ?
C1B Mo2 C9 92.9(3) . . ?
C8 Mo2 C9 34.60(16) . . ?
C2 Mo2 C12 103.48(17) . . ?
C1B Mo2 C12 144.5(3) . . ?
C8 Mo2 C12 34.43(14) . . ?
C9 Mo2 C12 57.51(16) . . ?
C2 Mo2 C10 107.38(15) . . ?
C1B Mo2 C10 87.0(3) . . ?
C8 Mo2 C10 57.15(15) . . ?
C9 Mo2 C10 34.11(14) . . ?
C12 Mo2 C10 57.61(15) . . ?
C2 Mo2 C11 87.26(14) . . ?
C1B Mo2 C11 113.8(3) . . ?
C8 Mo2 C11 57.81(14) . . ?
C9 Mo2 C11 57.23(14) . . ?
C12 Mo2 C11 35.55(15) . . ?
C10 Mo2 C11 34.15(14) . . ?
C2 Mo2 P 83.92(9) . . ?
C1B Mo2 P 118.3(3) . . ?
C8 Mo2 P 98.06(12) . . ?
C9 Mo2 P 128.34(12) . . ?
C12 Mo2 P 96.59(11) . . ?
C10 Mo2 P 153.27(11) . . ?
C11 Mo2 P 126.57(13) . . ?
C2 Mo2 C1A 80.3(3) . . ?
C1B Mo2 C1A 8.9(4) . . ?
C8 Mo2 C1A 134.7(3) . . ?
C9 Mo2 C1A 101.8(3) . . ?
C12 Mo2 C1A 151.5(3) . . ?
C10 Mo2 C1A 94.1(3) . . ?
C11 Mo2 C1A 118.3(3) . . ?
P Mo2 C1A 111.9(2) . . ?
C2 Mo2 Mo1 78.62(11) . . ?
C1B Mo2 Mo1 60.8(3) . . ?
C8 Mo2 Mo1 137.22(11) . . ?
C9 Mo2 Mo1 134.23(11) . . ?
C12 Mo2 Mo1 153.98(11) . . ?
C10 Mo2 Mo1 147.25(11) . . ?
C11 Mo2 Mo1 164.92(10) . . ?
P Mo2 Mo1 57.57(3) . . ?
C1A Mo2 Mo1 54.4(2) . . ?
Mo2 C1B Mo1 65.7(3) . . ?
Mo2 C1B H1B 128(3) . . ?
Mo1 C1B H1B 62(3) . . ?
Mo2 C1B H2B 88(6) . . ?
Mo1 C1B H2B 119(6) . . ?
H1B C1B H2B 117(4) . . ?
Mo2 C1B H3B 86(5) . . ?
Mo1 C1B H3B 117(5) . . ?
H1B C1B H3B 117(4) . . ?
H2B C1B H3B 114(4) . . ?
Mo2 C1B H1A 81(8) . . ?
Mo1 C1B H1A 136(7) . . ?
H1B C1B H1A 140(7) . . ?
H2B C1B H1A 27(6) . . ?
H3B C1B H1A 88(6) . . ?
Mo2 C1B H2A 116(3) . . ?
Mo1 C1B H2A 75(3) . . ?
H1B C1B H2A 49(3) . . ?
H2B C1B H2A 70(4) . . ?
H3B C1B H2A 158(6) . . ?
H1A C1B H2A 96(5) . . ?
Mo2 C1B H3A 124(4) . . ?
Mo1 C1B H3A 78(4) . . ?
H1B C1B H3A 44(3) . . ?
H2B C1B H3A 148(7) . . ?
H3B C1B H3A 73(5) . . ?
H1A C1B H3A 146(7) . . ?
H2A C1B H3A 92(3) . . ?
Mo1 C1A Mo2 65.8(3) . . ?
Mo1 C1A H1B 73(4) . . ?
Mo2 C1A H1B 132(4) . . ?
Mo1 C1A H2B 132(6) . . ?
Mo2 C1A H2B 78(6) . . ?
H1B C1A H2B 150(7) . . ?
Mo1 C1A H3B 109(4) . . ?
Mo2 C1A H3B 73(4) . . ?
H1B C1A H3B 102(4) . . ?
H2B C1A H3B 86(3) . . ?
Mo1 C1A H1A 135(6) . . ?
Mo2 C1A H1A 69(6) . . ?
H1B C1A H1A 150(7) . . ?
H2B C1A H1A 26(5) . . ?
H3B C1A H1A 61(4) . . ?
Mo1 C1A H2A 90(4) . . ?
Mo2 C1A H2A 126(4) . . ?
H1B C1A H2A 75(4) . . ?
H2B C1A H2A 87(5) . . ?
H3B C1A H2A 159(6) . . ?
H1A C1A H2A 112(4) . . ?
Mo1 C1A H3A 87(4) . . ?
Mo2 C1A H3A 108(4) . . ?
H1B C1A H3A 47(4) . . ?
H2B C1A H3A 135(6) . . ?
H3B C1A H3A 55(4) . . ?
H1A C1A H3A 112(4) . . ?
H2A C1A H3A 119(4) . . ?
 
_diffrn_measured_fraction_theta_max    0.975
_diffrn_reflns_theta_full              29.99
_diffrn_measured_fraction_theta_full   0.975
_refine_diff_density_max    0.853
_refine_diff_density_min   -1.239
_refine_diff_density_rms    0.093


#===END


data_compound3
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C31 H39 Mo2 O2 P'
_chemical_formula_weight          666.47
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mo'  'Mo'  -1.6832   0.6857
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21/a
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z'
 
_cell_length_a                    10.308(5)
_cell_length_b                    29.438(10)
_cell_length_c                    9.913(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  108.74(2)
_cell_angle_gamma                 90.00
_cell_volume                      2849(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     35
_cell_measurement_theta_min       5
_cell_measurement_theta_max       15
 
_exptl_crystal_description        prismatic
_exptl_crystal_colour             black
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.554
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1360
_exptl_absorpt_coefficient_mu     0.963
_exptl_absorpt_correction_type    'none'
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Philips PW 1100'
_diffrn_measurement_method        'theta/2theta'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          1
_diffrn_standards_interval_count  100
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         'none'
_diffrn_reflns_number             5288
_diffrn_reflns_av_R_equivalents   0.0790
_diffrn_reflns_av_sigmaI/netI     0.1778
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        35
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          3.00
_diffrn_reflns_theta_max          25.00
_reflns_number_total              4996
_reflns_number_gt                 2504
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'local programs'
_computing_cell_refinement        'local programs'
_computing_data_reduction         'local programs'
_computing_structure_solution     'SIR-92'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP'
_computing_publication_material   'WinGX package'
 
_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)+(0.0102P)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_extinction_coef        ?
_refine_ls_number_reflns          4996
_refine_ls_number_parameters      333
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1493
_refine_ls_R_factor_gt            0.0508
_refine_ls_wR_factor_ref          0.0713
_refine_ls_wR_factor_gt           0.0580
_refine_ls_goodness_of_fit_ref    0.816
_refine_ls_restrained_S_all       0.816
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.6344(7) 0.1945(2) -0.0682(7) 0.0264(18) Uani 1 1 d . . .
C2 C 0.4789(7) 0.1931(2) -0.1316(7) 0.0308(18) Uani 1 1 d . . .
C3 C 0.4174(8) 0.2073(2) -0.2703(8) 0.047(2) Uani 1 1 d . . .
H3 H 0.4718 0.2165 -0.3240 0.057 Uiso 1 1 calc R . .
C4 C 0.2766(9) 0.2079(3) -0.3307(9) 0.064(3) Uani 1 1 d . . .
H4 H 0.2377 0.2174 -0.4245 0.076 Uiso 1 1 calc R . .
C5 C 0.1932(8) 0.1947(3) -0.2538(11) 0.070(3) Uani 1 1 d . . .
H5 H 0.0984 0.1952 -0.2944 0.084 Uiso 1 1 calc R . .
C6 C 0.2528(7) 0.1810(3) -0.1175(9) 0.057(2) Uani 1 1 d . . .
H6 H 0.1973 0.1725 -0.0640 0.068 Uiso 1 1 calc R . .
C7 C 0.3951(7) 0.1791(2) -0.0543(7) 0.0407(19) Uani 1 1 d . . .
H7 H 0.4332 0.1687 0.0386 0.049 Uiso 1 1 calc R . .
C8 C 0.9187(7) 0.1947(2) 0.0914(7) 0.0309(18) Uani 1 1 d . . .
C9 C 0.7021(7) 0.1741(3) 0.3673(7) 0.0354(18) Uani 1 1 d . . .
H9 H 0.6447 0.1514 0.3807 0.042 Uiso 1 1 calc R . .
C10 C 0.6611(8) 0.2144(3) 0.2892(7) 0.043(2) Uani 1 1 d . . .
H10 H 0.5712 0.2230 0.2416 0.052 Uiso 1 1 calc R . .
C11 C 0.7794(8) 0.2395(2) 0.2952(7) 0.044(2) Uani 1 1 d . . .
H11 H 0.7817 0.2677 0.2535 0.052 Uiso 1 1 calc R . .
C12 C 0.8925(7) 0.2141(2) 0.3758(7) 0.038(2) Uani 1 1 d . . .
H12 H 0.9839 0.2223 0.3957 0.046 Uiso 1 1 calc R . .
C13 C 0.8457(7) 0.1745(2) 0.4213(6) 0.0342(18) Uani 1 1 d . . .
H13 H 0.9004 0.1521 0.4779 0.041 Uiso 1 1 calc R . .
C14 C 0.6039(7) 0.0976(2) -0.0117(8) 0.036(2) Uani 1 1 d . . .
C15 C 0.7997(17) 0.1438(4) -0.2651(11) 0.094(4) Uani 1 1 d . . .
H15 H 0.8211 0.1736 -0.2819 0.113 Uiso 1 1 calc R . .
C16 C 0.6702(13) 0.1255(6) -0.3061(9) 0.091(5) Uani 1 1 d . . .
H16 H 0.5889 0.1406 -0.3531 0.109 Uiso 1 1 calc R . .
C17 C 0.6837(15) 0.0800(5) -0.2641(12) 0.090(4) Uani 1 1 d . . .
H17 H 0.6138 0.0588 -0.2775 0.108 Uiso 1 1 calc R . .
C18 C 0.8209(15) 0.0731(3) -0.1989(9) 0.069(3) Uani 1 1 d . . .
H18 H 0.8612 0.0457 -0.1612 0.083 Uiso 1 1 calc R . .
C19 C 0.8887(9) 0.1125(5) -0.1981(10) 0.068(3) Uani 1 1 d . . .
H19 H 0.9825 0.1168 -0.1570 0.082 Uiso 1 1 calc R . .
C20 C 1.0816(6) 0.1035(2) 0.2039(7) 0.0264(17) Uani 1 1 d . . .
H20 H 1.0978 0.1263 0.1390 0.032 Uiso 1 1 calc R . .
C21 C 1.1456(6) 0.0596(2) 0.1733(7) 0.039(2) Uani 1 1 d . . .
H21A H 1.1338 0.0360 0.2366 0.047 Uiso 1 1 calc R . .
H21B H 1.0978 0.0501 0.0763 0.047 Uiso 1 1 calc R . .
C22 C 1.2975(7) 0.0646(2) 0.1925(8) 0.049(2) Uani 1 1 d . . .
H22A H 1.3339 0.0355 0.1758 0.059 Uiso 1 1 calc R . .
H22B H 1.3091 0.0860 0.1229 0.059 Uiso 1 1 calc R . .
C23 C 1.3761(7) 0.0810(2) 0.3400(8) 0.052(2) Uani 1 1 d . . .
H23A H 1.3746 0.0578 0.4088 0.062 Uiso 1 1 calc R . .
H23B H 1.4708 0.0863 0.3465 0.062 Uiso 1 1 calc R . .
C24 C 1.3161(6) 0.1242(3) 0.3756(8) 0.064(3) Uani 1 1 d . . .
H24A H 1.3305 0.1485 0.3161 0.077 Uiso 1 1 calc R . .
H24B H 1.3636 0.1321 0.4741 0.077 Uiso 1 1 calc R . .
C25 C 1.1610(6) 0.1198(2) 0.3534(7) 0.046(2) Uani 1 1 d . . .
H25A H 1.1475 0.0985 0.4224 0.055 Uiso 1 1 calc R . .
H25B H 1.1255 0.1490 0.3698 0.055 Uiso 1 1 calc R . .
C26 C 0.8661(6) 0.0493(2) 0.2592(7) 0.0290(17) Uani 1 1 d . . .
H26 H 0.9549 0.0418 0.3294 0.035 Uiso 1 1 calc R . .
C27 C 0.7656(7) 0.0549(2) 0.3422(7) 0.039(2) Uani 1 1 d . . .
H27A H 0.6782 0.0652 0.2780 0.046 Uiso 1 1 calc R . .
H27B H 0.7998 0.0780 0.4149 0.046 Uiso 1 1 calc R . .
C28 C 0.7445(7) 0.0104(2) 0.4131(8) 0.047(2) Uani 1 1 d . . .
H28A H 0.8290 0.0024 0.4869 0.057 Uiso 1 1 calc R . .
H28B H 0.6745 0.0150 0.4579 0.057 Uiso 1 1 calc R . .
C29 C 0.7020(8) -0.0284(2) 0.3072(8) 0.054(2) Uani 1 1 d . . .
H29A H 0.6930 -0.0561 0.3563 0.065 Uiso 1 1 calc R . .
H29B H 0.6140 -0.0217 0.2369 0.065 Uiso 1 1 calc R . .
C30 C 0.8084(8) -0.0347(2) 0.2346(8) 0.051(2) Uani 1 1 d . . .
H30A H 0.7812 -0.0594 0.1667 0.061 Uiso 1 1 calc R . .
H30B H 0.8951 -0.0427 0.3049 0.061 Uiso 1 1 calc R . .
C31 C 0.8266(6) 0.0085(2) 0.1573(7) 0.0357(19) Uani 1 1 d . . .
H31A H 0.7418 0.0152 0.0819 0.043 Uiso 1 1 calc R . .
H31B H 0.8973 0.0036 0.1138 0.043 Uiso 1 1 calc R . .
O1 O 1.0075(5) 0.20960(15) 0.0540(5) 0.0461(15) Uani 1 1 d . . .
O2 O 0.5167(5) 0.07633(16) 0.0096(5) 0.0554(16) Uani 1 1 d . . .
P P 0.89333(17) 0.10228(6) 0.16736(19) 0.0239(5) Uani 1 1 d . . .
Mo1 Mo 0.78029(6) 0.17376(2) 0.16755(6) 0.02363(16) Uani 1 1 d . . .
Mo2 Mo 0.74942(6) 0.12742(2) -0.06160(6) 0.02516(16) Uani 1 1 d . . .
H2 H 0.680(5) 0.2110(18) -0.132(6) 0.04(2) Uiso 1 1 d . . .
H1 H 0.653(6) 0.216(2) 0.018(7) 0.06(2) Uiso 1 1 d . . .
 
 
_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
C1 C2 1.523(8) . ?
C1 Mo2 2.294(7) . ?
C1 Mo1 2.416(7) . ?
C2 C3 1.381(8) . ?
C2 C7 1.388(8) . ?
C3 C4 1.381(9) . ?
C4 C5 1.376(11) . ?
C5 C6 1.354(10) . ?
C6 C7 1.399(8) . ?
C8 O1 1.177(7) . ?
C8 Mo1 1.917(7) . ?
C9 C13 1.403(8) . ?
C9 C10 1.404(8) . ?
C9 Mo1 2.365(6) . ?
C10 C11 1.412(8) . ?
C10 Mo1 2.312(6) . ?
C11 C12 1.401(8) . ?
C11 Mo1 2.314(6) . ?
C12 C13 1.390(8) . ?
C12 Mo1 2.340(7) . ?
C13 Mo1 2.386(6) . ?
C14 O2 1.169(7) . ?
C14 Mo2 1.935(7) . ?
C15 C19 1.320(11) . ?
C15 C16 1.374(13) . ?
C15 Mo2 2.290(9) . ?
C16 C17 1.396(12) . ?
C16 Mo2 2.296(8) . ?
C17 C18 1.369(11) . ?
C17 Mo2 2.358(8) . ?
C18 C19 1.353(10) . ?
C18 Mo2 2.366(7) . ?
C19 Mo2 2.309(7) . ?
C20 C25 1.521(8) . ?
C20 C21 1.525(7) . ?
C20 P 1.857(6) . ?
C21 C22 1.522(8) . ?
C22 C23 1.505(8) . ?
C23 C24 1.503(8) . ?
C24 C25 1.548(8) . ?
C26 C27 1.525(8) . ?
C26 C31 1.538(7) . ?
C26 P 1.871(6) . ?
C27 C28 1.534(8) . ?
C28 C29 1.518(8) . ?
C29 C30 1.504(9) . ?
C30 C31 1.527(8) . ?
P Mo2 2.395(2) . ?
P Mo1 2.406(2) . ?
Mo1 Mo2 2.5804(11) . ?
 
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 C1 Mo2 116.9(5) . . ?
C2 C1 Mo1 129.6(5) . . ?
Mo2 C1 Mo1 66.37(18) . . ?
C3 C2 C7 118.1(7) . . ?
C3 C2 C1 119.2(7) . . ?
C7 C2 C1 122.7(6) . . ?
C2 C3 C4 121.2(8) . . ?
C5 C4 C3 120.8(8) . . ?
C6 C5 C4 118.3(7) . . ?
C5 C6 C7 122.2(8) . . ?
C2 C7 C6 119.4(7) . . ?
O1 C8 Mo1 174.8(6) . . ?
C13 C9 C10 107.3(7) . . ?
C13 C9 Mo1 73.6(3) . . ?
C10 C9 Mo1 70.5(4) . . ?
C9 C10 C11 108.5(7) . . ?
C9 C10 Mo1 74.6(4) . . ?
C11 C10 Mo1 72.3(4) . . ?
C12 C11 C10 107.0(7) . . ?
C12 C11 Mo1 73.5(4) . . ?
C10 C11 Mo1 72.1(4) . . ?
C13 C12 C11 108.7(6) . . ?
C13 C12 Mo1 74.7(4) . . ?
C11 C12 Mo1 71.5(4) . . ?
C12 C13 C9 108.5(7) . . ?
C12 C13 Mo1 71.1(4) . . ?
C9 C13 Mo1 72.0(4) . . ?
O2 C14 Mo2 173.6(7) . . ?
C19 C15 C16 109.0(11) . . ?
C19 C15 Mo2 74.1(5) . . ?
C16 C15 Mo2 72.8(6) . . ?
C15 C16 C17 107.1(10) . . ?
C15 C16 Mo2 72.3(5) . . ?
C17 C16 Mo2 75.0(6) . . ?
C18 C17 C16 105.8(9) . . ?
C18 C17 Mo2 73.5(5) . . ?
C16 C17 Mo2 70.2(5) . . ?
C19 C18 C17 109.2(10) . . ?
C19 C18 Mo2 70.9(5) . . ?
C17 C18 Mo2 72.8(5) . . ?
C15 C19 C18 108.8(10) . . ?
C15 C19 Mo2 72.5(5) . . ?
C18 C19 Mo2 75.5(5) . . ?
C25 C20 C21 109.2(5) . . ?
C25 C20 P 113.4(4) . . ?
C21 C20 P 115.9(4) . . ?
C22 C21 C20 112.7(5) . . ?
C23 C22 C21 111.3(6) . . ?
C24 C23 C22 111.4(6) . . ?
C23 C24 C25 112.3(6) . . ?
C20 C25 C24 111.9(6) . . ?
C27 C26 C31 110.9(5) . . ?
C27 C26 P 114.0(4) . . ?
C31 C26 P 112.4(4) . . ?
C26 C27 C28 112.1(5) . . ?
C29 C28 C27 112.2(6) . . ?
C30 C29 C28 109.3(6) . . ?
C29 C30 C31 111.3(6) . . ?
C30 C31 C26 111.7(6) . . ?
C20 P C26 103.4(3) . . ?
C20 P Mo2 118.0(2) . . ?
C26 P Mo2 125.1(2) . . ?
C20 P Mo1 117.3(2) . . ?
C26 P Mo1 125.5(2) . . ?
Mo2 P Mo1 65.03(5) . . ?
C8 Mo1 C10 128.8(3) . . ?
C8 Mo1 C11 94.6(3) . . ?
C10 Mo1 C11 35.5(2) . . ?
C8 Mo1 C12 88.0(3) . . ?
C10 Mo1 C12 58.2(2) . . ?
C11 Mo1 C12 35.0(2) . . ?
C8 Mo1 C9 145.6(3) . . ?
C10 Mo1 C9 34.9(2) . . ?
C11 Mo1 C9 58.4(3) . . ?
C12 Mo1 C9 57.6(2) . . ?
C8 Mo1 C13 114.7(3) . . ?
C10 Mo1 C13 57.5(2) . . ?
C11 Mo1 C13 57.7(2) . . ?
C12 Mo1 C13 34.2(2) . . ?
C9 Mo1 C13 34.36(19) . . ?
C8 Mo1 P 81.89(19) . . ?
C10 Mo1 P 142.3(2) . . ?
C11 Mo1 P 145.0(2) . . ?
C12 Mo1 P 110.00(19) . . ?
C9 Mo1 P 107.45(19) . . ?
C13 Mo1 P 92.05(17) . . ?
C8 Mo1 C1 81.3(3) . . ?
C10 Mo1 C1 96.0(3) . . ?
C11 Mo1 C1 101.9(3) . . ?
C12 Mo1 C1 134.7(3) . . ?
C9 Mo1 C1 122.3(2) . . ?
C13 Mo1 C1 153.5(2) . . ?
P Mo1 C1 111.81(18) . . ?
C8 Mo1 Mo2 73.76(19) . . ?
C10 Mo1 Mo2 142.81(19) . . ?
C11 Mo1 Mo2 154.50(18) . . ?
C12 Mo1 Mo2 158.61(18) . . ?
C9 Mo1 Mo2 139.49(18) . . ?
C13 Mo1 Mo2 147.78(18) . . ?
P Mo1 Mo2 57.29(5) . . ?
C1 Mo1 Mo2 54.54(18) . . ?
C14 Mo2 C15 137.3(4) . . ?
C14 Mo2 C1 87.8(3) . . ?
C15 Mo2 C1 93.1(4) . . ?
C14 Mo2 C16 102.5(5) . . ?
C15 Mo2 C16 34.9(3) . . ?
C1 Mo2 C16 89.2(3) . . ?
C14 Mo2 C19 138.0(4) . . ?
C15 Mo2 C19 33.4(3) . . ?
C1 Mo2 C19 124.0(4) . . ?
C16 Mo2 C19 56.9(3) . . ?
C14 Mo2 C17 85.1(3) . . ?
C15 Mo2 C17 57.3(4) . . ?
C1 Mo2 C17 118.7(5) . . ?
C16 Mo2 C17 34.9(3) . . ?
C19 Mo2 C17 56.7(3) . . ?
C14 Mo2 C18 104.5(4) . . ?
C15 Mo2 C18 55.6(3) . . ?
C1 Mo2 C18 145.0(3) . . ?
C16 Mo2 C18 56.4(3) . . ?
C19 Mo2 C18 33.6(3) . . ?
C17 Mo2 C18 33.7(3) . . ?
C14 Mo2 P 85.0(2) . . ?
C15 Mo2 P 130.8(4) . . ?
C1 Mo2 P 116.76(18) . . ?
C16 Mo2 P 153.5(3) . . ?
C19 Mo2 P 100.6(3) . . ?
C17 Mo2 P 123.0(4) . . ?
C18 Mo2 P 97.1(2) . . ?
C14 Mo2 Mo1 84.3(2) . . ?
C15 Mo2 Mo1 131.7(3) . . ?
C1 Mo2 Mo1 59.09(17) . . ?
C16 Mo2 Mo1 147.5(3) . . ?
C19 Mo2 Mo1 133.8(2) . . ?
C17 Mo2 Mo1 169.3(3) . . ?
C18 Mo2 Mo1 153.0(3) . . ?
P Mo2 Mo1 57.69(5) . . ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.686
_refine_diff_density_min   -0.664
_refine_diff_density_rms    0.135

#===END


data_compound4
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C28.50 H35.75 Cl0.25 Mo2 O2 P'
_chemical_formula_sum
 'C28.50 H35.75 Cl0.25 Mo2 O2 P'
_chemical_formula_weight          642.03
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 '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'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    C2/c
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    17.751(4)
_cell_length_b                    10.243(3)
_cell_length_c                    29.979(8)
_cell_angle_alpha                 90.00
_cell_angle_beta                  93.388(15)
_cell_angle_gamma                 90.00
_cell_volume                      5441(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     4561
_cell_measurement_theta_min       2.64
_cell_measurement_theta_max       27.05
 
_exptl_crystal_description        'plate'
_exptl_crystal_colour             black
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.567
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2608
_exptl_absorpt_coefficient_mu     1.028
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.679
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_process_details    'SADABS'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker SMART area detector'
_diffrn_measurement_method        'theta and omega scan'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         'none'
_diffrn_reflns_number             21447
_diffrn_reflns_av_R_equivalents   0.1764
_diffrn_reflns_av_sigmaI/netI     0.1316
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        22
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -38
_diffrn_reflns_limit_l_max        38
_diffrn_reflns_theta_min          2.64
_diffrn_reflns_theta_max          27.05
_reflns_number_total              4561
_reflns_number_gt                 3326
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'SMART'
_computing_cell_refinement        'SAINT'
_computing_data_reduction         'SAINT'
_computing_structure_solution     'SIR 97'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP'
_computing_publication_material   'WinGX facilities'
 
_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)+(0.1654P)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      SHELXL
_refine_ls_extinction_coef        0.129(8)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          4561
_refine_ls_number_parameters      213
_refine_ls_number_restraints      11
_refine_ls_R_factor_all           0.1433
_refine_ls_R_factor_gt            0.1060
_refine_ls_wR_factor_ref          0.2641
_refine_ls_wR_factor_gt           0.2385
_refine_ls_goodness_of_fit_ref    1.055
_refine_ls_restrained_S_all       1.054
_refine_ls_shift/su_max           0.012
_refine_ls_shift/su_mean          0.002
 
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
C1 C -0.0207(10) -0.0534(13) 0.6268(5) 0.060(12) Uiso 0.75 1 d PGU A 1
C2 C -0.0407(9) -0.1201(14) 0.5875(4) 0.055(4) Uiso 0.75 1 d PGU A 1
H2 H -0.0268 -0.0874 0.5603 0.066 Uiso 0.75 1 calc PR A 1
C3 C -0.0815(9) -0.2356(13) 0.5890(4) 0.066(5) Uiso 0.75 1 d PGU A 1
H3 H -0.0950 -0.2803 0.5627 0.079 Uiso 0.75 1 calc PR A 1
C4 C -0.1023(10) -0.2845(14) 0.6297(5) 0.073(6) Uiso 0.75 1 d PGU A 1
H4 H -0.1296 -0.3618 0.6307 0.088 Uiso 0.75 1 calc PR A 1
C5 C -0.0823(10) -0.2178(17) 0.6690(4) 0.103(9) Uiso 0.75 1 d PGU A 1
H5 H -0.0962 -0.2504 0.6963 0.123 Uiso 0.75 1 calc PR A 1
C6 C -0.0414(10) -0.1022(16) 0.6676(4) 0.062(5) Uiso 0.75 1 d PGU A 1
H6 H -0.0280 -0.0576 0.6939 0.075 Uiso 0.75 1 calc PR A 1
Cl1 Cl -0.0150(6) -0.0558(8) 0.6219(4) 0.018(3) Uiso 0.25 1 d P A 2
C7 C 0.0943(8) 0.0694(9) 0.6883(4) 0.043(3) Uani 1 1 d . A .
C8 C 0.2072(8) 0.0162(13) 0.5863(4) 0.070(4) Uiso 1 1 d GU A .
H8 H 0.2258 0.0897 0.5724 0.084 Uiso 1 1 calc R . .
C9 C 0.1573(9) -0.0626(16) 0.5694(5) 0.094(6) Uiso 1 1 d GU A .
H9 H 0.1333 -0.0563 0.5410 0.113 Uiso 1 1 calc R . .
C10 C 0.1463(10) -0.1514(17) 0.5983(6) 0.091(6) Uiso 1 1 d GU A .
H10 H 0.1128 -0.2211 0.5947 0.109 Uiso 1 1 calc R . .
C11 C 0.1894(10) -0.1277(16) 0.6331(5) 0.129(9) Uiso 1 1 d GU A .
H11 H 0.1928 -0.1769 0.6592 0.155 Uiso 1 1 calc R . .
C12 C 0.2270(8) -0.0241(13) 0.6257(4) 0.061(4) Uiso 1 1 d GU A .
H12 H 0.2626 0.0151 0.6454 0.073 Uiso 1 1 calc R . .
C13 C -0.0128(9) 0.1615(13) 0.5595(4) 0.051(3) Uani 1 1 d . . .
C14 C -0.1116(9) 0.2416(16) 0.6731(5) 0.083(5) Uiso 1 1 d G . .
H14 H -0.1052 0.2098 0.7021 0.099 Uiso 1 1 calc R . .
C15 C -0.1524(11) 0.1861(17) 0.6396(5) 0.110(8) Uiso 1 1 d G . .
H15 H -0.1795 0.1087 0.6411 0.132 Uiso 1 1 calc R . .
C16 C -0.1477(10) 0.2607(16) 0.6036(5) 0.092(6) Uiso 1 1 d G . .
H16 H -0.1708 0.2446 0.5755 0.111 Uiso 1 1 calc R . .
C17 C -0.1039(8) 0.3623(13) 0.6148(4) 0.065(4) Uiso 1 1 d G . .
H17 H -0.0911 0.4298 0.5959 0.078 Uiso 1 1 calc R . .
C18 C -0.0816(9) 0.3505(14) 0.6577(4) 0.084(5) Uiso 1 1 d G . .
H18 H -0.0505 0.4083 0.6742 0.101 Uiso 1 1 calc R . .
C19 C 0.1233(9) 0.3767(19) 0.6745(4) 0.063(4) Uani 1 1 d . . .
H19 H 0.0930 0.3393 0.6976 0.075 Uiso 1 1 calc R . .
C20 C 0.1028(10) 0.5236(11) 0.6752(5) 0.059(4) Uani 1 1 d . . .
H20A H 0.1291 0.5690 0.6523 0.071 Uiso 1 1 calc R . .
H20B H 0.0490 0.5341 0.6685 0.071 Uiso 1 1 calc R . .
C21 C 0.1234(12) 0.5800(17) 0.7182(6) 0.078(6) Uani 1 1 d . . .
H21A H 0.0888 0.5467 0.7394 0.094 Uiso 1 1 calc R . .
H21B H 0.1155 0.6735 0.7160 0.094 Uiso 1 1 calc R . .
C22 C 0.2009(12) 0.557(2) 0.7369(6) 0.083(6) Uani 1 1 d . . .
H22A H 0.2047 0.5914 0.7671 0.100 Uiso 1 1 calc R . .
H22B H 0.2349 0.6079 0.7195 0.100 Uiso 1 1 calc R . .
C23 C 0.2280(12) 0.419(2) 0.7382(6) 0.074(5) Uani 1 1 d . . .
H23A H 0.2045 0.3722 0.7618 0.089 Uiso 1 1 calc R . .
H23B H 0.2822 0.4173 0.7444 0.089 Uiso 1 1 calc R . .
C24 C 0.2081(11) 0.356(2) 0.6941(5) 0.080(6) Uani 1 1 d . . .
H24A H 0.2173 0.2630 0.6972 0.097 Uiso 1 1 calc R . .
H24B H 0.2419 0.3892 0.6726 0.097 Uiso 1 1 calc R . .
C25 C 0.1333(9) 0.3622(14) 0.5765(5) 0.052(3) Uani 1 1 d . . .
H25 H 0.1275 0.2963 0.5528 0.062 Uiso 1 1 calc R . .
C26 C 0.0829(11) 0.4772(16) 0.5575(5) 0.068(4) Uani 1 1 d . . .
H26A H 0.0311 0.4470 0.5542 0.081 Uiso 1 1 calc R . .
H26B H 0.0848 0.5472 0.5793 0.081 Uiso 1 1 calc R . .
C27 C 0.1035(11) 0.5313(19) 0.5144(6) 0.076(5) Uani 1 1 d . . .
H27A H 0.0729 0.6075 0.5070 0.091 Uiso 1 1 calc R . .
H27B H 0.0942 0.4669 0.4910 0.091 Uiso 1 1 calc R . .
C28 C 0.1907(14) 0.5707(17) 0.5175(6) 0.083(6) Uani 1 1 d . . .
H28A H 0.2059 0.5983 0.4884 0.099 Uiso 1 1 calc R . .
H28B H 0.1989 0.6429 0.5382 0.099 Uiso 1 1 calc R . .
C29 C 0.2378(11) 0.452(2) 0.5338(6) 0.077(5) Uani 1 1 d . . .
H29A H 0.2358 0.3852 0.5108 0.092 Uiso 1 1 calc R . .
H29B H 0.2900 0.4779 0.5394 0.092 Uiso 1 1 calc R . .
C30 C 0.2086(9) 0.3980(16) 0.5754(5) 0.055(3) Uani 1 1 d . . .
H30A H 0.2386 0.3216 0.5835 0.066 Uiso 1 1 calc R . .
H30B H 0.2186 0.4621 0.5988 0.066 Uiso 1 1 calc R . .
O1 O 0.0945(9) 0.0764(13) 0.7269(3) 0.080(4) Uani 1 1 d . . .
O2 O -0.0077(7) 0.1641(13) 0.5217(4) 0.074(3) Uani 1 1 d . . .
P1 P 0.09509(16) 0.2802(3) 0.62428(10) 0.0345(7) Uani 1 1 d . A .
Mo1 Mo 0.09580(7) 0.04622(11) 0.62428(4) 0.0444(5) Uani 1 1 d . . .
Mo2 Mo -0.02618(6) 0.17929(11) 0.62292(3) 0.0410(5) Uani 1 1 d . A .
 
 
_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
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 Mo1 2.311(14) . ?
C1 Mo2 2.388(14) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
Cl1 Mo1 2.224(10) . ?
Cl1 Mo2 2.416(9) . ?
C7 O1 1.159(17) . ?
C7 Mo1 1.936(13) . ?
C8 C12 1.280(12) . ?
C8 C9 1.281(12) . ?
C8 Mo1 2.360(14) . ?
C9 C10 1.280(12) . ?
C9 Mo1 2.314(17) . ?
C10 C11 1.281(12) . ?
C10 Mo1 2.365(19) . ?
C11 C12 1.280(12) . ?
C11 Mo1 2.439(19) . ?
C12 Mo1 2.436(14) . ?
C13 O2 1.141(17) . ?
C13 Mo2 1.940(13) . ?
C14 C18 1.330(12) . ?
C14 C15 1.330(12) . ?
C14 Mo2 2.288(16) . ?
C15 C16 1.330(12) . ?
C15 Mo2 2.326(19) . ?
C16 C17 1.330(12) . ?
C16 Mo2 2.352(18) . ?
C17 C18 1.330(12) . ?
C17 Mo2 2.332(15) . ?
C18 Mo2 2.292(16) . ?
C19 C20 1.55(2) . ?
C19 C24 1.60(2) . ?
C19 P1 1.845(14) . ?
C20 C21 1.44(2) . ?
C21 C22 1.47(3) . ?
C22 C23 1.49(3) . ?
C23 C24 1.50(3) . ?
C25 C30 1.39(2) . ?
C25 C26 1.57(2) . ?
C25 P1 1.825(14) . ?
C26 C27 1.47(3) . ?
C27 C28 1.60(3) . ?
C28 C29 1.54(3) . ?
C29 C30 1.48(2) . ?
P1 Mo2 2.386(3) . ?
P1 Mo1 2.396(3) . ?
Mo1 Mo2 2.5569(15) . ?
 
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 C1 C6 120.0 . . ?
C2 C1 Mo1 111.9(7) . . ?
C6 C1 Mo1 118.2(8) . . ?
C2 C1 Mo2 116.2(8) . . ?
C6 C1 Mo2 113.0(8) . . ?
Mo1 C1 Mo2 65.9(3) . . ?
C1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
Mo1 Cl1 Mo2 66.7(2) . . ?
O1 C7 Mo1 176.4(10) . . ?
C12 C8 C9 108.0 . . ?
C12 C8 Mo1 77.8(7) . . ?
C9 C8 Mo1 72.1(7) . . ?
C10 C9 C8 108.0 . . ?
C10 C9 Mo1 76.3(8) . . ?
C8 C9 Mo1 76.1(7) . . ?
C9 C10 C11 108.0 . . ?
C9 C10 Mo1 72.0(7) . . ?
C11 C10 Mo1 77.8(7) . . ?
C12 C11 C10 108.0 . . ?
C12 C11 Mo1 74.6(7) . . ?
C10 C11 Mo1 71.3(7) . . ?
C8 C12 C11 108.0 . . ?
C8 C12 Mo1 71.2(7) . . ?
C11 C12 Mo1 74.9(7) . . ?
O2 C13 Mo2 172.8(13) . . ?
C18 C14 C15 108.0 . . ?
C18 C14 Mo2 73.3(7) . . ?
C15 C14 Mo2 74.8(7) . . ?
C16 C15 C14 108.0 . . ?
C16 C15 Mo2 74.6(6) . . ?
C14 C15 Mo2 71.7(7) . . ?
C17 C16 C15 108.0 . . ?
C17 C16 Mo2 72.7(7) . . ?
C15 C16 Mo2 72.4(6) . . ?
C16 C17 C18 108.0 . . ?
C16 C17 Mo2 74.4(7) . . ?
C18 C17 Mo2 71.7(6) . . ?
C14 C18 C17 108.0 . . ?
C14 C18 Mo2 73.0(7) . . ?
C17 C18 Mo2 74.9(6) . . ?
C20 C19 C24 109.9(15) . . ?
C20 C19 P1 118.7(11) . . ?
C24 C19 P1 115.7(12) . . ?
C21 C20 C19 110.8(13) . . ?
C20 C21 C22 117.3(16) . . ?
C21 C22 C23 116.8(15) . . ?
C22 C23 C24 109.2(15) . . ?
C23 C24 C19 115.8(15) . . ?
C30 C25 C26 108.8(13) . . ?
C30 C25 P1 122.9(11) . . ?
C26 C25 P1 113.7(11) . . ?
C27 C26 C25 115.8(14) . . ?
C26 C27 C28 109.5(14) . . ?
C29 C28 C27 109.0(15) . . ?
C30 C29 C28 110.5(15) . . ?
C25 C30 C29 120.2(14) . . ?
C25 P1 C19 107.3(7) . . ?
C25 P1 Mo2 124.2(5) . . ?
C19 P1 Mo2 116.6(5) . . ?
C25 P1 Mo1 117.3(5) . . ?
C19 P1 Mo1 122.3(6) . . ?
Mo2 P1 Mo1 64.64(8) . . ?
C7 Mo1 Cl1 91.4(5) . . ?
C7 Mo1 C1 87.5(5) . . ?
Cl1 Mo1 C1 4.1(5) . . ?
C7 Mo1 C9 143.0(6) . . ?
Cl1 Mo1 C9 101.8(5) . . ?
C1 Mo1 C9 105.8(5) . . ?
C7 Mo1 C8 123.8(5) . . ?
Cl1 Mo1 C8 133.5(4) . . ?
C1 Mo1 C8 137.3(5) . . ?
C9 Mo1 C8 31.8(3) . . ?
C7 Mo1 C10 117.3(5) . . ?
Cl1 Mo1 C10 86.5(5) . . ?
C1 Mo1 C10 89.4(6) . . ?
C9 Mo1 C10 31.7(3) . . ?
C8 Mo1 C10 52.0(5) . . ?
C7 Mo1 P1 82.9(3) . . ?
Cl1 Mo1 P1 117.7(3) . . ?
C1 Mo1 P1 115.9(4) . . ?
C9 Mo1 P1 119.0(4) . . ?
C8 Mo1 P1 97.8(3) . . ?
C10 Mo1 P1 149.1(4) . . ?
C7 Mo1 C12 95.1(5) . . ?
Cl1 Mo1 C12 134.8(4) . . ?
C1 Mo1 C12 136.5(5) . . ?
C9 Mo1 C12 51.6(5) . . ?
C8 Mo1 C12 30.9(3) . . ?
C10 Mo1 C12 51.1(5) . . ?
P1 Mo1 C12 107.5(3) . . ?
C7 Mo1 C11 91.8(5) . . ?
Cl1 Mo1 C11 104.8(5) . . ?
C1 Mo1 C11 106.2(6) . . ?
C9 Mo1 C11 51.6(5) . . ?
C8 Mo1 C11 51.1(4) . . ?
C10 Mo1 C11 30.9(3) . . ?
P1 Mo1 C11 137.2(4) . . ?
C12 Mo1 C11 30.5(3) . . ?
C7 Mo1 Mo2 83.6(4) . . ?
Cl1 Mo1 Mo2 60.2(3) . . ?
C1 Mo1 Mo2 58.5(4) . . ?
C9 Mo1 Mo2 132.8(4) . . ?
C8 Mo1 Mo2 142.7(3) . . ?
C10 Mo1 Mo2 142.0(4) . . ?
P1 Mo1 Mo2 57.48(8) . . ?
C12 Mo1 Mo2 165.0(3) . . ?
C11 Mo1 Mo2 164.1(4) . . ?
C13 Mo2 C14 142.7(6) . . ?
C13 Mo2 C18 126.8(5) . . ?
C14 Mo2 C18 33.8(3) . . ?
C13 Mo2 C15 112.9(6) . . ?
C14 Mo2 C15 33.5(3) . . ?
C18 Mo2 C15 55.5(5) . . ?
C13 Mo2 C17 94.5(5) . . ?
C14 Mo2 C17 55.5(5) . . ?
C18 Mo2 C17 33.4(3) . . ?
C15 Mo2 C17 55.0(5) . . ?
C13 Mo2 C16 87.5(6) . . ?
C14 Mo2 C16 55.2(5) . . ?
C18 Mo2 C16 55.2(5) . . ?
C15 Mo2 C16 33.0(3) . . ?
C17 Mo2 C16 33.0(3) . . ?
C13 Mo2 P1 83.9(5) . . ?
C14 Mo2 P1 120.0(4) . . ?
C18 Mo2 P1 94.1(4) . . ?
C15 Mo2 P1 149.7(4) . . ?
C17 Mo2 P1 100.4(3) . . ?
C16 Mo2 P1 131.6(4) . . ?
C13 Mo2 C1 87.0(5) . . ?
C14 Mo2 C1 105.8(6) . . ?
C18 Mo2 C1 139.3(5) . . ?
C15 Mo2 C1 93.2(6) . . ?
C17 Mo2 C1 146.1(5) . . ?
C16 Mo2 C1 113.6(6) . . ?
P1 Mo2 C1 113.4(4) . . ?
C13 Mo2 Cl1 83.1(5) . . ?
C14 Mo2 Cl1 110.1(5) . . ?
C18 Mo2 Cl1 143.7(5) . . ?
C15 Mo2 Cl1 96.5(5) . . ?
C17 Mo2 Cl1 148.0(4) . . ?
C16 Mo2 Cl1 115.1(4) . . ?
P1 Mo2 Cl1 110.9(3) . . ?
C1 Mo2 Cl1 4.4(5) . . ?
C13 Mo2 Mo1 79.2(5) . . ?
C14 Mo2 Mo1 137.0(4) . . ?
C18 Mo2 Mo1 141.9(4) . . ?
C15 Mo2 Mo1 147.0(4) . . ?
C17 Mo2 Mo1 157.7(3) . . ?
C16 Mo2 Mo1 162.9(4) . . ?
P1 Mo2 Mo1 57.88(7) . . ?
C1 Mo2 Mo1 55.6(4) . . ?
Cl1 Mo2 Mo1 53.0(3) . . ?
 
_diffrn_measured_fraction_theta_max    0.765
_diffrn_reflns_theta_full              27.05
_diffrn_measured_fraction_theta_full   0.765
_refine_diff_density_max    1.099
_refine_diff_density_min   -1.063
_refine_diff_density_rms    0.170


