  
data_50228b 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C27 H19 Mo2 O5 P' 
_chemical_formula_weight          646.27 
  
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    P2(1)/c 
  
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                    8.0974(18) 
_cell_length_b                    17.001(4) 
_cell_length_c                    18.266(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  100.351(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2473.7(10) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     7264 
_cell_measurement_theta_min       2.27 
_cell_measurement_theta_max       27.93 
  
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.32 
_exptl_crystal_size_mid           0.24 
_exptl_crystal_size_min           0.18 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.735 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1280 
_exptl_absorpt_coefficient_mu     1.115 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.769829 
_exptl_absorpt_correction_T_max   1.000000 
_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   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          . 
_diffrn_standards_interval_count  . 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         . 
_diffrn_reflns_number             16476 
_diffrn_reflns_av_R_equivalents   0.0178 
_diffrn_reflns_av_sigmaI/netI     0.0213 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          2.27 
_diffrn_reflns_theta_max          27.97 
_reflns_number_total              5927 
_reflns_number_gt                 4980 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of 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)+(0.0320P)²+0.1830P] 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_extinction_coef        ? 
_refine_ls_number_reflns          5927 
_refine_ls_number_parameters      317 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0294 
_refine_ls_R_factor_gt            0.0223 
_refine_ls_wR_factor_ref          0.0583 
_refine_ls_wR_factor_gt           0.0563 
_refine_ls_goodness_of_fit_ref    1.051 
_refine_ls_restrained_S_all       1.051 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Mo1 Mo 0.89940(2) 0.554286(9) 0.166084(9) 0.03893(5) Uani 1 1 d . . . 
Mo2 Mo 0.747887(18) 0.731523(10) 0.142699(9) 0.03702(5) Uani 1 1 d . . . 
P1 P 0.85671(6) 0.61523(3) 0.28138(3) 0.03331(10) Uani 1 1 d . . . 
O1 O 1.2309(2) 0.49741(11) 0.26208(11) 0.0854(6) Uani 1 1 d . . . 
O2 O 1.1816(2) 0.62284(10) 0.08944(10) 0.0652(4) Uani 1 1 d . . . 
O3 O 0.7077(3) 0.65126(13) -0.01333(10) 0.0905(6) Uani 1 1 d . . . 
O4 O 0.7273(3) 0.87190(12) 0.03243(12) 0.0908(7) Uani 1 1 d . . . 
O5 O 1.11834(18) 0.78646(10) 0.17014(10) 0.0665(5) Uani 1 1 d . . . 
C1 C 1.1063(3) 0.52121(13) 0.22836(13) 0.0545(5) Uani 1 1 d . . . 
C2 C 1.0721(3) 0.60231(12) 0.11753(11) 0.0459(5) Uani 1 1 d . . . 
C3 C 0.7265(3) 0.67620(15) 0.04634(13) 0.0580(6) Uani 1 1 d . . . 
C4 C 0.7338(3) 0.81985(14) 0.07237(13) 0.0564(6) Uani 1 1 d . . . 
C5 C 0.9854(2) 0.76131(12) 0.15798(12) 0.0440(4) Uani 1 1 d . . . 
C6 C 0.7817(2) 0.54830(11) 0.34629(10) 0.0384(4) Uani 1 1 d . . . 
C7 C 0.6150(3) 0.54750(12) 0.35543(12) 0.0474(5) Uani 1 1 d . . . 
H7A H 0.5387 0.5828 0.3292 0.057 Uiso 1 1 calc R . . 
C8 C 0.5627(3) 0.49356(13) 0.40400(12) 0.0554(6) Uani 1 1 d . . . 
H8A H 0.4510 0.4926 0.4099 0.066 Uiso 1 1 calc R . . 
C9 C 0.6753(3) 0.44197(13) 0.44300(13) 0.0570(6) Uani 1 1 d . . . 
H9A H 0.6399 0.4060 0.4753 0.068 Uiso 1 1 calc R . . 
C10 C 0.8394(3) 0.44325(13) 0.43454(13) 0.0614(6) Uani 1 1 d . . . 
H10A H 0.9157 0.4085 0.4616 0.074 Uiso 1 1 calc R . . 
C11 C 0.8930(3) 0.49571(13) 0.38612(12) 0.0532(5) Uani 1 1 d . . . 
H11A H 1.0047 0.4956 0.3803 0.064 Uiso 1 1 calc R . . 
C12 C 1.0216(2) 0.66902(10) 0.34203(10) 0.0351(4) Uani 1 1 d . . . 
C13 C 1.1774(2) 0.68302(11) 0.32290(12) 0.0442(4) Uani 1 1 d . . . 
H13A H 1.1998 0.6648 0.2777 0.053 Uiso 1 1 calc R . . 
C14 C 1.3003(3) 0.72411(13) 0.37102(14) 0.0562(6) Uani 1 1 d . . . 
H14A H 1.4045 0.7333 0.3579 0.067 Uiso 1 1 calc R . . 
C15 C 1.2680(3) 0.75101(13) 0.43757(14) 0.0609(6) Uani 1 1 d . . . 
H15A H 1.3505 0.7782 0.4698 0.073 Uiso 1 1 calc R . . 
C16 C 1.1148(3) 0.73806(13) 0.45701(12) 0.0570(6) Uani 1 1 d . . . 
H16A H 1.0935 0.7570 0.5022 0.068 Uiso 1 1 calc R . . 
C17 C 0.9915(3) 0.69708(12) 0.41009(11) 0.0465(5) Uani 1 1 d . . . 
H17A H 0.8880 0.6882 0.4240 0.056 Uiso 1 1 calc R . . 
C18 C 0.6589(4) 0.47354(17) 0.16589(16) 0.0775(8) Uani 1 1 d . . . 
H18A H 0.5881 0.4803 0.2002 0.093 Uiso 1 1 calc R . . 
C19 C 0.8057(5) 0.42751(15) 0.17547(18) 0.0844(9) Uani 1 1 d . . . 
H19A H 0.8486 0.3982 0.2176 0.101 Uiso 1 1 calc R . . 
C20 C 0.8765(4) 0.43318(15) 0.11112(18) 0.0833(9) Uani 1 1 d . . . 
H20A H 0.9740 0.4084 0.1029 0.100 Uiso 1 1 calc R . . 
C21 C 0.7735(4) 0.48298(16) 0.06136(15) 0.0748(8) Uani 1 1 d . . . 
H21A H 0.7913 0.4974 0.0143 0.090 Uiso 1 1 calc R . . 
C22 C 0.6396(4) 0.50730(17) 0.09469(15) 0.0729(7) Uani 1 1 d . . . 
H22A H 0.5525 0.5403 0.0733 0.087 Uiso 1 1 calc R . . 
C23 C 0.6957(2) 0.68888(11) 0.25712(10) 0.0390(4) Uani 1 1 d . . . 
C24 C 0.5464(2) 0.67638(13) 0.20210(12) 0.0489(5) Uani 1 1 d . . . 
H24A H 0.4996 0.6279 0.1864 0.059 Uiso 1 1 calc R . . 
C25 C 0.4843(3) 0.75051(15) 0.17648(14) 0.0589(6) Uani 1 1 d . . . 
H25A H 0.3877 0.7596 0.1414 0.071 Uiso 1 1 calc R . . 
C26 C 0.5923(3) 0.80849(13) 0.21269(13) 0.0551(6) Uani 1 1 d . . . 
H26A H 0.5810 0.8624 0.2047 0.066 Uiso 1 1 calc R . . 
C27 C 0.7204(3) 0.77166(11) 0.26308(11) 0.0448(5) Uani 1 1 d . . . 
H27A H 0.8066 0.7970 0.2949 0.054 Uiso 1 1 calc R . . 
  
  
_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 3.2526(7) . ? 
Mo1 C1 1.932(2) . ? 
Mo1 C2 1.963(2) . ? 
Mo1 C20 2.284(2) . ? 
Mo1 C19 2.302(2) . ? 
Mo1 C21 2.338(2) . ? 
Mo1 C18 2.382(3) . ? 
Mo1 C22 2.404(2) . ? 
Mo1 P1 2.4269(6) . ? 
Mo2 C5 1.960(2) . ? 
Mo2 C4 1.966(2) . ? 
Mo2 C3 1.976(2) . ? 
Mo2 C24 2.3140(18) . ? 
Mo2 C23 2.3214(18) . ? 
Mo2 C26 2.348(2) . ? 
Mo2 C25 2.348(2) . ? 
Mo2 C27 2.351(2) . ? 
P1 C23 1.8045(19) . ? 
P1 C12 1.8208(18) . ? 
P1 C6 1.8242(19) . ? 
O1 C1 1.156(3) . ? 
O2 C2 1.155(2) . ? 
O3 C3 1.154(3) . ? 
O4 C4 1.142(3) . ? 
O5 C5 1.142(2) . ? 
C6 C11 1.380(3) . ? 
C6 C7 1.390(3) . ? 
C7 C8 1.394(3) . ? 
C7 H7A 0.9300 . ? 
C8 C9 1.369(3) . ? 
C8 H8A 0.9300 . ? 
C9 C10 1.366(4) . ? 
C9 H9A 0.9300 . ? 
C10 C11 1.380(3) . ? 
C10 H10A 0.9300 . ? 
C11 H11A 0.9300 . ? 
C12 C13 1.389(3) . ? 
C12 C17 1.393(3) . ? 
C13 C14 1.392(3) . ? 
C13 H13A 0.9300 . ? 
C14 C15 1.367(3) . ? 
C14 H14A 0.9300 . ? 
C15 C16 1.368(4) . ? 
C15 H15A 0.9300 . ? 
C16 C17 1.382(3) . ? 
C16 H16A 0.9300 . ? 
C17 H17A 0.9300 . ? 
C18 C22 1.404(4) . ? 
C18 C19 1.407(4) . ? 
C18 H18A 0.9300 . ? 
C19 C20 1.401(4) . ? 
C19 H19A 0.9300 . ? 
C20 C21 1.402(4) . ? 
C20 H20A 0.9300 . ? 
C21 C22 1.398(4) . ? 
C21 H21A 0.9300 . ? 
C22 H22A 0.9300 . ? 
C23 C27 1.423(3) . ? 
C23 C24 1.443(3) . ? 
C24 C25 1.406(3) . ? 
C24 H24A 0.9300 . ? 
C25 C26 1.402(4) . ? 
C25 H25A 0.9300 . ? 
C26 C27 1.404(3) . ? 
C26 H26A 0.9300 . ? 
C27 H27A 0.9300 . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
C1 Mo1 C2 76.95(9) . . ? 
C1 Mo1 C20 89.41(11) . . ? 
C2 Mo1 C20 100.63(11) . . ? 
C1 Mo1 C19 86.92(12) . . ? 
C2 Mo1 C19 133.96(11) . . ? 
C20 Mo1 C19 35.57(11) . . ? 
C1 Mo1 C21 122.36(10) . . ? 
C2 Mo1 C21 95.00(10) . . ? 
C20 Mo1 C21 35.30(11) . . ? 
C19 Mo1 C21 58.29(11) . . ? 
C1 Mo1 C18 117.09(11) . . ? 
C2 Mo1 C18 152.56(9) . . ? 
C20 Mo1 C18 58.54(12) . . ? 
C19 Mo1 C18 34.92(11) . . ? 
C21 Mo1 C18 57.59(10) . . ? 
C1 Mo1 C22 143.56(10) . . ? 
C2 Mo1 C22 121.21(9) . . ? 
C20 Mo1 C22 57.85(12) . . ? 
C19 Mo1 C22 57.39(11) . . ? 
C21 Mo1 C22 34.26(10) . . ? 
C18 Mo1 C22 34.12(10) . . ? 
C1 Mo1 P1 81.78(7) . . ? 
C2 Mo1 P1 116.01(6) . . ? 
C20 Mo1 P1 138.90(9) . . ? 
C19 Mo1 P1 103.59(8) . . ? 
C21 Mo1 P1 145.31(8) . . ? 
C18 Mo1 P1 90.20(7) . . ? 
C22 Mo1 P1 111.43(8) . . ? 
C5 Mo2 C4 80.56(9) . . ? 
C5 Mo2 C3 100.17(9) . . ? 
C4 Mo2 C3 78.23(10) . . ? 
C5 Mo2 C24 142.61(8) . . ? 
C4 Mo2 C24 130.75(8) . . ? 
C3 Mo2 C24 105.58(9) . . ? 
C5 Mo2 C23 106.56(8) . . ? 
C4 Mo2 C23 145.91(8) . . ? 
C3 Mo2 C23 130.72(9) . . ? 
C24 Mo2 C23 36.26(7) . . ? 
C5 Mo2 C26 112.79(9) . . ? 
C4 Mo2 C26 87.49(8) . . ? 
C3 Mo2 C26 141.33(9) . . ? 
C24 Mo2 C26 58.53(8) . . ? 
C23 Mo2 C26 58.78(7) . . ? 
C5 Mo2 C25 147.38(9) . . ? 
C4 Mo2 C25 96.77(8) . . ? 
C3 Mo2 C25 111.18(10) . . ? 
C24 Mo2 C25 35.08(8) . . ? 
C23 Mo2 C25 59.03(7) . . ? 
C26 Mo2 C25 34.75(9) . . ? 
C5 Mo2 C27 92.70(8) . . ? 
C4 Mo2 C27 112.66(8) . . ? 
C3 Mo2 C27 164.51(9) . . ? 
C24 Mo2 C27 59.06(8) . . ? 
C23 Mo2 C27 35.45(7) . . ? 
C26 Mo2 C27 34.78(7) . . ? 
C25 Mo2 C27 58.07(8) . . ? 
C23 P1 C12 102.67(9) . . ? 
C23 P1 C6 106.41(8) . . ? 
C12 P1 C6 102.20(9) . . ? 
C23 P1 Mo1 107.00(6) . . ? 
C12 P1 Mo1 122.63(6) . . ? 
C6 P1 Mo1 114.43(6) . . ? 
O1 C1 Mo1 175.3(2) . . ? 
O2 C2 Mo1 172.78(17) . . ? 
O3 C3 Mo2 172.8(2) . . ? 
O4 C4 Mo2 178.8(3) . . ? 
O5 C5 Mo2 172.21(18) . . ? 
C11 C6 C7 119.12(18) . . ? 
C11 C6 P1 119.00(15) . . ? 
C7 C6 P1 121.87(15) . . ? 
C6 C7 C8 119.7(2) . . ? 
C6 C7 H7A 120.1 . . ? 
C8 C7 H7A 120.1 . . ? 
C9 C8 C7 120.2(2) . . ? 
C9 C8 H8A 119.9 . . ? 
C7 C8 H8A 119.9 . . ? 
C10 C9 C8 120.1(2) . . ? 
C10 C9 H9A 119.9 . . ? 
C8 C9 H9A 119.9 . . ? 
C9 C10 C11 120.5(2) . . ? 
C9 C10 H10A 119.8 . . ? 
C11 C10 H10A 119.8 . . ? 
C10 C11 C6 120.4(2) . . ? 
C10 C11 H11A 119.8 . . ? 
C6 C11 H11A 119.8 . . ? 
C13 C12 C17 118.59(18) . . ? 
C13 C12 P1 122.21(14) . . ? 
C17 C12 P1 119.20(14) . . ? 
C12 C13 C14 120.4(2) . . ? 
C12 C13 H13A 119.8 . . ? 
C14 C13 H13A 119.8 . . ? 
C15 C14 C13 120.0(2) . . ? 
C15 C14 H14A 120.0 . . ? 
C13 C14 H14A 120.0 . . ? 
C14 C15 C16 120.3(2) . . ? 
C14 C15 H15A 119.9 . . ? 
C16 C15 H15A 119.9 . . ? 
C15 C16 C17 120.5(2) . . ? 
C15 C16 H16A 119.7 . . ? 
C17 C16 H16A 119.7 . . ? 
C16 C17 C12 120.2(2) . . ? 
C16 C17 H17A 119.9 . . ? 
C12 C17 H17A 119.9 . . ? 
C22 C18 C19 107.1(3) . . ? 
C22 C18 Mo1 73.78(14) . . ? 
C19 C18 Mo1 69.41(15) . . ? 
C22 C18 H18A 126.5 . . ? 
C19 C18 H18A 126.5 . . ? 
Mo1 C18 H18A 122.1 . . ? 
C20 C19 C18 108.8(3) . . ? 
C20 C19 Mo1 71.51(15) . . ? 
C18 C19 Mo1 75.67(15) . . ? 
C20 C19 H19A 125.6 . . ? 
C18 C19 H19A 125.6 . . ? 
Mo1 C19 H19A 119.0 . . ? 
C19 C20 C21 107.5(3) . . ? 
C19 C20 Mo1 72.91(14) . . ? 
C21 C20 Mo1 74.47(14) . . ? 
C19 C20 H20A 126.3 . . ? 
C21 C20 H20A 126.3 . . ? 
Mo1 C20 H20A 118.3 . . ? 
C22 C21 C20 108.3(3) . . ? 
C22 C21 Mo1 75.44(14) . . ? 
C20 C21 Mo1 70.23(14) . . ? 
C22 C21 H21A 125.9 . . ? 
C20 C21 H21A 125.9 . . ? 
Mo1 C21 H21A 120.2 . . ? 
C21 C22 C18 108.5(3) . . ? 
C21 C22 Mo1 70.30(15) . . ? 
C18 C22 Mo1 72.09(14) . . ? 
C21 C22 H22A 125.8 . . ? 
C18 C22 H22A 125.8 . . ? 
Mo1 C22 H22A 123.5 . . ? 
C27 C23 C24 106.73(17) . . ? 
C27 C23 P1 125.60(14) . . ? 
C24 C23 P1 123.17(15) . . ? 
C27 C23 Mo2 73.40(10) . . ? 
C24 C23 Mo2 71.59(11) . . ? 
P1 C23 Mo2 101.40(7) . . ? 
C25 C24 C23 107.7(2) . . ? 
C25 C24 Mo2 73.80(11) . . ? 
C23 C24 Mo2 72.15(10) . . ? 
C25 C24 H24A 126.1 . . ? 
C23 C24 H24A 126.1 . . ? 
Mo2 C24 H24A 119.8 . . ? 
C26 C25 C24 108.5(2) . . ? 
C26 C25 Mo2 72.60(11) . . ? 
C24 C25 Mo2 71.12(11) . . ? 
C26 C25 H25A 125.7 . . ? 
C24 C25 H25A 125.7 . . ? 
Mo2 C25 H25A 122.2 . . ? 
C25 C26 C27 108.69(19) . . ? 
C25 C26 Mo2 72.65(12) . . ? 
C27 C26 Mo2 72.72(11) . . ? 
C25 C26 H26A 125.7 . . ? 
C27 C26 H26A 125.7 . . ? 
Mo2 C26 H26A 120.7 . . ? 
C26 C27 C23 108.28(19) . . ? 
C26 C27 Mo2 72.49(12) . . ? 
C23 C27 Mo2 71.15(11) . . ? 
C26 C27 H27A 125.9 . . ? 
C23 C27 H27A 125.9 . . ? 
Mo2 C27 H27A 122.2 . . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C1 Mo1 P1 C23 162.01(9) . . . . ? 
C2 Mo1 P1 C23 90.93(9) . . . . ? 
C20 Mo1 P1 C23 -118.45(15) . . . . ? 
C19 Mo1 P1 C23 -113.20(12) . . . . ? 
C21 Mo1 P1 C23 -60.14(15) . . . . ? 
C18 Mo1 P1 C23 -80.63(11) . . . . ? 
C22 Mo1 P1 C23 -53.25(10) . . . . ? 
C1 Mo1 P1 C12 44.10(10) . . . . ? 
C2 Mo1 P1 C12 -26.97(10) . . . . ? 
C20 Mo1 P1 C12 123.64(15) . . . . ? 
C19 Mo1 P1 C12 128.89(12) . . . . ? 
C21 Mo1 P1 C12 -178.05(15) . . . . ? 
C18 Mo1 P1 C12 161.46(11) . . . . ? 
C22 Mo1 P1 C12 -171.16(10) . . . . ? 
C1 Mo1 P1 C6 -80.39(10) . . . . ? 
C2 Mo1 P1 C6 -151.47(9) . . . . ? 
C20 Mo1 P1 C6 -0.85(16) . . . . ? 
C19 Mo1 P1 C6 4.40(12) . . . . ? 
C21 Mo1 P1 C6 57.46(15) . . . . ? 
C18 Mo1 P1 C6 36.97(11) . . . . ? 
C22 Mo1 P1 C6 64.35(11) . . . . ? 
C2 Mo1 C1 O1 -81(3) . . . . ? 
C20 Mo1 C1 O1 20(3) . . . . ? 
C19 Mo1 C1 O1 56(3) . . . . ? 
C21 Mo1 C1 O1 7(3) . . . . ? 
C18 Mo1 C1 O1 74(3) . . . . ? 
C22 Mo1 C1 O1 45(3) . . . . ? 
P1 Mo1 C1 O1 160(3) . . . . ? 
C1 Mo1 C2 O2 49.2(15) . . . . ? 
C20 Mo1 C2 O2 -37.7(15) . . . . ? 
C19 Mo1 C2 O2 -23.3(16) . . . . ? 
C21 Mo1 C2 O2 -72.9(15) . . . . ? 
C18 Mo1 C2 O2 -75.4(16) . . . . ? 
C22 Mo1 C2 O2 -96.4(15) . . . . ? 
P1 Mo1 C2 O2 123.1(15) . . . . ? 
C5 Mo2 C3 O3 -96.5(18) . . . . ? 
C4 Mo2 C3 O3 -18.5(18) . . . . ? 
C24 Mo2 C3 O3 110.8(18) . . . . ? 
C23 Mo2 C3 O3 141.0(18) . . . . ? 
C26 Mo2 C3 O3 52.1(19) . . . . ? 
C25 Mo2 C3 O3 74.3(18) . . . . ? 
C27 Mo2 C3 O3 117.7(18) . . . . ? 
C5 Mo2 C4 O4 -46(9) . . . . ? 
C3 Mo2 C4 O4 -148(9) . . . . ? 
C24 Mo2 C4 O4 111(9) . . . . ? 
C23 Mo2 C4 O4 60(9) . . . . ? 
C26 Mo2 C4 O4 68(9) . . . . ? 
C25 Mo2 C4 O4 101(9) . . . . ? 
C27 Mo2 C4 O4 43(9) . . . . ? 
C4 Mo2 C5 O5 65.9(14) . . . . ? 
C3 Mo2 C5 O5 142.1(14) . . . . ? 
C24 Mo2 C5 O5 -84.8(14) . . . . ? 
C23 Mo2 C5 O5 -79.8(14) . . . . ? 
C26 Mo2 C5 O5 -17.3(14) . . . . ? 
C25 Mo2 C5 O5 -21.9(15) . . . . ? 
C27 Mo2 C5 O5 -46.6(14) . . . . ? 
C23 P1 C6 C11 -166.68(17) . . . . ? 
C12 P1 C6 C11 -59.36(18) . . . . ? 
Mo1 P1 C6 C11 75.39(17) . . . . ? 
C23 P1 C6 C7 14.89(19) . . . . ? 
C12 P1 C6 C7 122.20(17) . . . . ? 
Mo1 P1 C6 C7 -103.05(16) . . . . ? 
C11 C6 C7 C8 -0.4(3) . . . . ? 
P1 C6 C7 C8 177.99(16) . . . . ? 
C6 C7 C8 C9 0.5(3) . . . . ? 
C7 C8 C9 C10 0.1(4) . . . . ? 
C8 C9 C10 C11 -0.8(4) . . . . ? 
C9 C10 C11 C6 0.8(4) . . . . ? 
C7 C6 C11 C10 -0.2(3) . . . . ? 
P1 C6 C11 C10 -178.70(18) . . . . ? 
C23 P1 C12 C13 -115.17(16) . . . . ? 
C6 P1 C12 C13 134.66(16) . . . . ? 
Mo1 P1 C12 C13 4.81(18) . . . . ? 
C23 P1 C12 C17 64.99(16) . . . . ? 
C6 P1 C12 C17 -45.18(17) . . . . ? 
Mo1 P1 C12 C17 -175.03(12) . . . . ? 
C17 C12 C13 C14 0.1(3) . . . . ? 
P1 C12 C13 C14 -179.71(16) . . . . ? 
C12 C13 C14 C15 0.0(3) . . . . ? 
C13 C14 C15 C16 -0.3(3) . . . . ? 
C14 C15 C16 C17 0.6(3) . . . . ? 
C15 C16 C17 C12 -0.5(3) . . . . ? 
C13 C12 C17 C16 0.2(3) . . . . ? 
P1 C12 C17 C16 180.00(16) . . . . ? 
C1 Mo1 C18 C22 -148.87(18) . . . . ? 
C2 Mo1 C18 C22 -33.1(3) . . . . ? 
C20 Mo1 C18 C22 -77.9(2) . . . . ? 
C19 Mo1 C18 C22 -115.8(3) . . . . ? 
C21 Mo1 C18 C22 -36.09(18) . . . . ? 
P1 Mo1 C18 C22 130.26(19) . . . . ? 
C1 Mo1 C18 C19 -33.1(2) . . . . ? 
C2 Mo1 C18 C19 82.7(3) . . . . ? 
C20 Mo1 C18 C19 37.88(18) . . . . ? 
C21 Mo1 C18 C19 79.7(2) . . . . ? 
C22 Mo1 C18 C19 115.8(3) . . . . ? 
P1 Mo1 C18 C19 -113.92(18) . . . . ? 
C22 C18 C19 C20 0.3(3) . . . . ? 
Mo1 C18 C19 C20 -64.38(18) . . . . ? 
C22 C18 C19 Mo1 64.70(17) . . . . ? 
C1 Mo1 C19 C20 -93.3(2) . . . . ? 
C2 Mo1 C19 C20 -24.8(3) . . . . ? 
C21 Mo1 C19 C20 38.26(19) . . . . ? 
C18 Mo1 C19 C20 115.8(3) . . . . ? 
C22 Mo1 C19 C20 79.0(2) . . . . ? 
P1 Mo1 C19 C20 -174.07(18) . . . . ? 
C1 Mo1 C19 C18 150.90(19) . . . . ? 
C2 Mo1 C19 C18 -140.57(17) . . . . ? 
C20 Mo1 C19 C18 -115.8(3) . . . . ? 
C21 Mo1 C19 C18 -77.55(19) . . . . ? 
C22 Mo1 C19 C18 -36.83(17) . . . . ? 
P1 Mo1 C19 C18 70.13(18) . . . . ? 
C18 C19 C20 C21 0.1(3) . . . . ? 
Mo1 C19 C20 C21 -67.03(18) . . . . ? 
C18 C19 C20 Mo1 67.10(18) . . . . ? 
C1 Mo1 C20 C19 85.5(2) . . . . ? 
C2 Mo1 C20 C19 162.1(2) . . . . ? 
C21 Mo1 C20 C19 -114.3(3) . . . . ? 
C18 Mo1 C20 C19 -37.17(19) . . . . ? 
C22 Mo1 C20 C19 -77.6(2) . . . . ? 
P1 Mo1 C20 C19 8.8(3) . . . . ? 
C1 Mo1 C20 C21 -160.2(2) . . . . ? 
C2 Mo1 C20 C21 -83.6(2) . . . . ? 
C19 Mo1 C20 C21 114.3(3) . . . . ? 
C18 Mo1 C20 C21 77.1(2) . . . . ? 
C22 Mo1 C20 C21 36.71(18) . . . . ? 
P1 Mo1 C20 C21 123.06(18) . . . . ? 
C19 C20 C21 C22 -0.4(3) . . . . ? 
Mo1 C20 C21 C22 -66.41(18) . . . . ? 
C19 C20 C21 Mo1 65.98(18) . . . . ? 
C1 Mo1 C21 C22 139.60(17) . . . . ? 
C2 Mo1 C21 C22 -142.68(17) . . . . ? 
C20 Mo1 C21 C22 116.0(3) . . . . ? 
C19 Mo1 C21 C22 77.4(2) . . . . ? 
C18 Mo1 C21 C22 35.94(18) . . . . ? 
P1 Mo1 C21 C22 11.4(3) . . . . ? 
C1 Mo1 C21 C20 23.6(2) . . . . ? 
C2 Mo1 C21 C20 101.3(2) . . . . ? 
C19 Mo1 C21 C20 -38.6(2) . . . . ? 
C18 Mo1 C21 C20 -80.0(2) . . . . ? 
C22 Mo1 C21 C20 -116.0(3) . . . . ? 
P1 Mo1 C21 C20 -104.5(2) . . . . ? 
C20 C21 C22 C18 0.6(3) . . . . ? 
Mo1 C21 C22 C18 -62.37(17) . . . . ? 
C20 C21 C22 Mo1 63.00(18) . . . . ? 
C19 C18 C22 C21 -0.6(3) . . . . ? 
Mo1 C18 C22 C21 61.23(17) . . . . ? 
C19 C18 C22 Mo1 -61.82(17) . . . . ? 
C1 Mo1 C22 C21 -67.2(2) . . . . ? 
C2 Mo1 C22 C21 44.9(2) . . . . ? 
C20 Mo1 C22 C21 -37.85(18) . . . . ? 
C19 Mo1 C22 C21 -80.3(2) . . . . ? 
C18 Mo1 C22 C21 -118.0(3) . . . . ? 
P1 Mo1 C22 C21 -173.03(16) . . . . ? 
C1 Mo1 C22 C18 50.8(3) . . . . ? 
C2 Mo1 C22 C18 162.88(18) . . . . ? 
C20 Mo1 C22 C18 80.1(2) . . . . ? 
C19 Mo1 C22 C18 37.72(18) . . . . ? 
C21 Mo1 C22 C18 118.0(3) . . . . ? 
P1 Mo1 C22 C18 -55.1(2) . . . . ? 
C12 P1 C23 C27 19.29(18) . . . . ? 
C6 P1 C23 C27 126.26(16) . . . . ? 
Mo1 P1 C23 C27 -111.00(16) . . . . ? 
C12 P1 C23 C24 172.27(15) . . . . ? 
C6 P1 C23 C24 -80.76(16) . . . . ? 
Mo1 P1 C23 C24 41.98(16) . . . . ? 
C12 P1 C23 Mo2 96.93(9) . . . . ? 
C6 P1 C23 Mo2 -156.10(8) . . . . ? 
Mo1 P1 C23 Mo2 -33.36(8) . . . . ? 
C5 Mo2 C23 C27 70.55(13) . . . . ? 
C4 Mo2 C23 C27 -27.2(2) . . . . ? 
C3 Mo2 C23 C27 -169.51(13) . . . . ? 
C24 Mo2 C23 C27 -114.57(16) . . . . ? 
C26 Mo2 C23 C27 -36.44(12) . . . . ? 
C25 Mo2 C23 C27 -77.26(13) . . . . ? 
C5 Mo2 C23 C24 -174.88(12) . . . . ? 
C4 Mo2 C23 C24 87.41(19) . . . . ? 
C3 Mo2 C23 C24 -54.94(16) . . . . ? 
C26 Mo2 C23 C24 78.13(14) . . . . ? 
C25 Mo2 C23 C24 37.31(13) . . . . ? 
C27 Mo2 C23 C24 114.57(16) . . . . ? 
C5 Mo2 C23 P1 -53.48(10) . . . . ? 
C4 Mo2 C23 P1 -151.19(14) . . . . ? 
C3 Mo2 C23 P1 66.46(13) . . . . ? 
C24 Mo2 C23 P1 121.40(15) . . . . ? 
C26 Mo2 C23 P1 -160.47(13) . . . . ? 
C25 Mo2 C23 P1 158.71(13) . . . . ? 
C27 Mo2 C23 P1 -124.03(15) . . . . ? 
C27 C23 C24 C25 -0.2(2) . . . . ? 
P1 C23 C24 C25 -157.53(14) . . . . ? 
Mo2 C23 C24 C25 -65.74(14) . . . . ? 
C27 C23 C24 Mo2 65.52(12) . . . . ? 
P1 C23 C24 Mo2 -91.79(13) . . . . ? 
C5 Mo2 C24 C25 123.39(17) . . . . ? 
C4 Mo2 C24 C25 -17.1(2) . . . . ? 
C3 Mo2 C24 C25 -104.81(16) . . . . ? 
C23 Mo2 C24 C25 115.3(2) . . . . ? 
C26 Mo2 C24 C25 36.42(15) . . . . ? 
C27 Mo2 C24 C25 77.33(16) . . . . ? 
C5 Mo2 C24 C23 8.1(2) . . . . ? 
C4 Mo2 C24 C23 -132.35(14) . . . . ? 
C3 Mo2 C24 C23 139.91(12) . . . . ? 
C26 Mo2 C24 C23 -78.86(13) . . . . ? 
C25 Mo2 C24 C23 -115.3(2) . . . . ? 
C27 Mo2 C24 C23 -37.96(11) . . . . ? 
C23 C24 C25 C26 1.2(2) . . . . ? 
Mo2 C24 C25 C26 -63.40(15) . . . . ? 
C23 C24 C25 Mo2 64.64(13) . . . . ? 
C5 Mo2 C25 C26 7.4(2) . . . . ? 
C4 Mo2 C25 C26 -75.62(15) . . . . ? 
C3 Mo2 C25 C26 -155.58(14) . . . . ? 
C24 Mo2 C25 C26 117.3(2) . . . . ? 
C23 Mo2 C25 C26 78.73(14) . . . . ? 
C27 Mo2 C25 C26 36.92(12) . . . . ? 
C5 Mo2 C25 C24 -109.88(19) . . . . ? 
C4 Mo2 C25 C24 167.07(15) . . . . ? 
C3 Mo2 C25 C24 87.10(16) . . . . ? 
C23 Mo2 C25 C24 -38.59(13) . . . . ? 
C26 Mo2 C25 C24 -117.3(2) . . . . ? 
C27 Mo2 C25 C24 -80.40(14) . . . . ? 
C24 C25 C26 C27 -1.8(2) . . . . ? 
Mo2 C25 C26 C27 -64.27(14) . . . . ? 
C24 C25 C26 Mo2 62.45(15) . . . . ? 
C5 Mo2 C26 C25 -175.66(13) . . . . ? 
C4 Mo2 C26 C25 105.67(15) . . . . ? 
C3 Mo2 C26 C25 38.1(2) . . . . ? 
C24 Mo2 C26 C25 -36.78(13) . . . . ? 
C23 Mo2 C26 C25 -79.52(14) . . . . ? 
C27 Mo2 C26 C25 -116.67(19) . . . . ? 
C5 Mo2 C26 C27 -58.99(15) . . . . ? 
C4 Mo2 C26 C27 -137.66(14) . . . . ? 
C3 Mo2 C26 C27 154.76(15) . . . . ? 
C24 Mo2 C26 C27 79.89(13) . . . . ? 
C23 Mo2 C26 C27 37.15(12) . . . . ? 
C25 Mo2 C26 C27 116.67(19) . . . . ? 
C25 C26 C27 C23 1.7(2) . . . . ? 
Mo2 C26 C27 C23 -62.54(13) . . . . ? 
C25 C26 C27 Mo2 64.22(15) . . . . ? 
C24 C23 C27 C26 -0.9(2) . . . . ? 
P1 C23 C27 C26 155.71(15) . . . . ? 
Mo2 C23 C27 C26 63.41(13) . . . . ? 
C24 C23 C27 Mo2 -64.30(12) . . . . ? 
P1 C23 C27 Mo2 92.30(14) . . . . ? 
C5 Mo2 C27 C26 127.71(14) . . . . ? 
C4 Mo2 C27 C26 46.82(15) . . . . ? 
C3 Mo2 C27 C26 -86.0(3) . . . . ? 
C24 Mo2 C27 C26 -78.24(14) . . . . ? 
C23 Mo2 C27 C26 -117.09(18) . . . . ? 
C25 Mo2 C27 C26 -36.88(13) . . . . ? 
C5 Mo2 C27 C23 -115.20(12) . . . . ? 
C4 Mo2 C27 C23 163.90(12) . . . . ? 
C3 Mo2 C27 C23 31.1(4) . . . . ? 
C24 Mo2 C27 C23 38.84(11) . . . . ? 
C26 Mo2 C27 C23 117.09(18) . . . . ? 
C25 Mo2 C27 C23 80.20(13) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              27.97 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.345 
_refine_diff_density_min   -0.408 
_refine_diff_density_rms    0.054 
