# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/2118

data_bl452 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C27 H25 Mo O7 P' 
_chemical_formula_weight          588.38 
 
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            Triclinic 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    8.612(3) 
_cell_length_b                    10.792(5) 
_cell_length_c                    14.717(7) 
_cell_angle_alpha                 89.33(4) 
_cell_angle_beta                  78.15(4) 
_cell_angle_gamma                 76.60(4) 
_cell_volume                      1301.3(10) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.60 
_exptl_crystal_size_mid           0.40 
_exptl_crystal_size_min           0.30 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.502 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              600 
_exptl_absorpt_coefficient_mu     0.609 
_exptl_absorpt_correction_type    psi-scans 
_exptl_absorpt_correction_T_min   0.7113 
_exptl_absorpt_correction_T_max   0.8384 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             4630 
_diffrn_reflns_av_R_equivalents   0.0133 
_diffrn_reflns_av_sigmaI/netI     0.0281 
_diffrn_reflns_limit_h_min        -4 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          1.94 
_diffrn_reflns_theta_max          25.03 
_reflns_number_total              4581 
_reflns_number_gt                 3947 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.7850P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4581 
_refine_ls_number_parameters      325 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0402 
_refine_ls_R_factor_gt            0.0324 
_refine_ls_wR_factor_ref          0.0833 
_refine_ls_wR_factor_gt           0.0797 
_refine_ls_goodness_of_fit_ref    1.006 
_refine_ls_restrained_S_all       1.006 
_refine_ls_shift/su_max           0.000 
_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 0.21580(3) 0.25542(2) 0.099996(17) 0.04290(10) Uani 1 1 d . . . 
P1 P 0.07920(9) 0.20319(6) 0.25370(5) 0.03948(17) Uani 1 1 d . . . 
O1 O 0.5043(4) 0.0737(3) 0.1637(2) 0.1023(11) Uani 1 1 d . . . 
O2 O 0.1547(3) 0.5187(2) 0.20036(19) 0.0749(7) Uani 1 1 d . . . 
O3 O -0.2279(3) 0.2353(2) 0.45339(16) 0.0660(6) Uani 1 1 d . . . 
O4 O -0.1025(3) 0.3930(2) 0.45963(14) 0.0595(6) Uani 1 1 d . . . 
O5 O -0.4162(4) 0.5015(3) 0.3806(2) 0.0963(10) Uani 1 1 d . . . 
O6 O -0.3597(3) 0.5988(2) 0.24988(16) 0.0635(6) Uani 1 1 d . . . 
O7 O 0.5109(4) 0.3032(4) -0.0383(2) 0.1204(13) Uani 1 1 d . . . 
C1 C 0.3961(4) 0.1432(3) 0.1425(3) 0.0649(9) Uani 1 1 d . . . 
C2 C 0.1819(4) 0.4196(3) 0.1648(2) 0.0484(7) Uani 1 1 d . . . 
C3 C 0.1698(5) 0.3002(4) -0.0475(2) 0.0678(9) Uani 1 1 d . . . 
H3 H 0.2120 0.3640 -0.0795 0.081 Uiso 1 1 calc R . . 
C4 C 0.2514(5) 0.1721(4) -0.0474(3) 0.0751(11) Uani 1 1 d . . . 
H4 H 0.3568 0.1357 -0.0795 0.090 Uiso 1 1 calc R . . 
C5 C 0.1472(6) 0.1086(4) 0.0093(3) 0.0796(12) Uani 1 1 d . . . 
H5 H 0.1699 0.0222 0.0213 0.097 Uiso 1 1 calc R . . 
C6 C 0.0010(5) 0.1992(4) 0.0452(3) 0.0678(10) Uani 1 1 d . . . 
H6 H -0.0890 0.1833 0.0865 0.084 Uiso 1 1 calc R . . 
C7 C 0.0147(4) 0.3161(4) 0.0084(2) 0.0610(8) Uani 1 1 d . . . 
H7 H -0.0656 0.3916 0.0192 0.074 Uiso 1 1 calc R . . 
C8 C 0.0073(4) 0.0576(3) 0.2508(2) 0.0500(7) Uani 1 1 d . . . 
C9 C 0.1246(5) -0.0541(3) 0.2202(3) 0.0719(11) Uani 1 1 d . . . 
H9 H 0.2342 -0.0524 0.2034 0.087 Uiso 1 1 calc R . . 
C10 C 0.0782(6) -0.1673(3) 0.2147(3) 0.0860(14) Uani 1 1 d . . . 
H10 H 0.1568 -0.2417 0.1939 0.102 Uiso 1 1 calc R . . 
C11 C -0.0824(6) -0.1708(4) 0.2397(3) 0.0822(13) Uani 1 1 d . . . 
H11 H -0.1127 -0.2480 0.2386 0.099 Uiso 1 1 calc R . . 
C12 C -0.1990(6) -0.0603(4) 0.2665(3) 0.0744(11) Uani 1 1 d . . . 
H12 H -0.3086 -0.0624 0.2810 0.090 Uiso 1 1 calc R . . 
C13 C -0.1547(4) 0.0546(3) 0.2723(2) 0.0572(8) Uani 1 1 d . . . 
H13 H -0.2343 0.1293 0.2907 0.071 Uiso 1 1 calc R . . 
C14 C 0.1948(4) 0.1789(3) 0.3457(2) 0.0450(6) Uani 1 1 d . . . 
C15 C 0.1802(5) 0.0841(3) 0.4092(2) 0.0647(9) Uani 1 1 d . . . 
H15 H 0.1141 0.0287 0.4037 0.078 Uiso 1 1 calc R . . 
C16 C 0.2637(6) 0.0722(4) 0.4801(3) 0.0837(13) Uani 1 1 d . . . 
H16 H 0.2548 0.0081 0.5223 0.099 Uiso 1 1 calc R . . 
C17 C 0.3598(6) 0.1538(4) 0.4891(3) 0.0844(12) Uani 1 1 d . . . 
H17 H 0.4157 0.1449 0.5374 0.099 Uiso 1 1 calc R . . 
C18 C 0.3743(5) 0.2481(4) 0.4281(3) 0.0682(10) Uani 1 1 d . . . 
H18 H 0.4392 0.3039 0.4348 0.082 Uiso 1 1 calc R . . 
C19 C 0.2921(4) 0.2604(3) 0.3560(2) 0.0533(7) Uani 1 1 d . . . 
H19 H 0.3025 0.3245 0.3140 0.065 Uiso 1 1 calc R . . 
C20 C -0.1058(3) 0.3199(3) 0.3133(2) 0.0417(6) Uani 1 1 d . . . 
C21 C -0.1564(4) 0.3106(3) 0.4160(2) 0.0470(7) Uani 1 1 d . . . 
C22 C -0.1323(6) 0.3879(4) 0.5595(2) 0.0837(12) Uani 1 1 d . . . 
H22A H -0.0884 0.4511 0.5843 0.102 Uiso 1 1 calc R . . 
H22B H -0.0807 0.3049 0.5768 0.102 Uiso 1 1 calc R . . 
H22C H -0.2477 0.4045 0.5841 0.102 Uiso 1 1 calc R . . 
C23 C -0.1837(3) 0.4083(3) 0.2657(2) 0.0459(7) Uani 1 1 d . . . 
H23 H -0.1429 0.4095 0.2022 0.056 Uiso 1 1 calc R . . 
C24 C -0.3322(4) 0.5060(3) 0.3071(2) 0.0505(7) Uani 1 1 d . . . 
C25 C -0.5040(5) 0.6986(4) 0.2780(3) 0.0799(12) Uani 1 1 d . . . 
H25A H -0.5104 0.7603 0.2306 0.096 Uiso 1 1 calc R . . 
H25B H -0.4999 0.7391 0.3350 0.096 Uiso 1 1 calc R . . 
H25C H -0.5983 0.6632 0.2874 0.096 Uiso 1 1 calc R . . 
C26 C 0.4494(5) 0.3186(4) 0.0443(3) 0.0785(11) Uani 1 1 d . . . 
C27 C 0.5346(5) 0.3753(5) 0.1049(4) 0.0995(15) Uani 1 1 d . . . 
H27A H 0.4738 0.3819 0.1678 0.115 Uiso 1 1 calc R . . 
H27B H 0.5434 0.4586 0.0843 0.115 Uiso 1 1 calc R . . 
H27C H 0.6418 0.3221 0.1018 0.115 Uiso 1 1 calc R . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Mo1 0.04527(15) 0.03648(14) 0.04334(15) -0.00706(10) -0.00908(10) -0.00206(10) 
P1 0.0449(4) 0.0277(3) 0.0485(4) 0.0024(3) -0.0176(3) -0.0070(3) 
O1 0.0772(19) 0.090(2) 0.119(3) -0.0202(18) -0.0390(18) 0.0386(16) 
O2 0.099(2) 0.0378(13) 0.0847(17) -0.0106(12) -0.0078(14) -0.0179(12) 
O3 0.0813(17) 0.0671(15) 0.0607(14) 0.0170(11) -0.0133(12) -0.0413(13) 
O4 0.0720(15) 0.0643(14) 0.0464(12) -0.0056(10) -0.0004(10) -0.0344(12) 
O5 0.0785(18) 0.091(2) 0.0818(19) 0.0310(16) 0.0221(15) 0.0207(15) 
O6 0.0507(13) 0.0540(13) 0.0710(15) 0.0191(11) -0.0017(11) 0.0066(10) 
O7 0.097(2) 0.175(4) 0.082(2) -0.014(2) 0.0219(19) -0.052(2) 
C1 0.057(2) 0.057(2) 0.069(2) -0.0200(17) -0.0116(17) 0.0076(17) 
C2 0.0517(17) 0.0401(16) 0.0513(17) 0.0042(13) -0.0056(14) -0.0110(13) 
C3 0.085(3) 0.072(2) 0.0430(18) -0.0014(16) -0.0126(17) -0.014(2) 
C4 0.085(3) 0.079(3) 0.052(2) -0.0257(19) -0.0138(19) 0.001(2) 
C5 0.121(4) 0.052(2) 0.078(3) -0.0135(19) -0.054(3) -0.017(2) 
C6 0.077(2) 0.079(3) 0.063(2) 0.0050(19) -0.0349(19) -0.031(2) 
C7 0.066(2) 0.068(2) 0.0499(18) 0.0012(16) -0.0218(16) -0.0066(17) 
C8 0.067(2) 0.0336(14) 0.0605(18) 0.0089(13) -0.0338(16) -0.0164(14) 
C9 0.080(2) 0.0355(16) 0.111(3) 0.0037(18) -0.048(2) -0.0103(16) 
C10 0.119(4) 0.0325(17) 0.125(4) 0.0049(19) -0.069(3) -0.017(2) 
C11 0.136(4) 0.048(2) 0.095(3) 0.025(2) -0.071(3) -0.047(2) 
C12 0.103(3) 0.073(3) 0.078(2) 0.022(2) -0.051(2) -0.055(2) 
C13 0.073(2) 0.0502(18) 0.062(2) 0.0103(15) -0.0315(17) -0.0256(16) 
C14 0.0476(16) 0.0382(15) 0.0518(16) 0.0033(12) -0.0196(13) -0.0076(12) 
C15 0.082(2) 0.057(2) 0.071(2) 0.0217(17) -0.0387(19) -0.0295(18) 
C16 0.115(3) 0.079(3) 0.081(3) 0.038(2) -0.058(3) -0.040(3) 
C17 0.101(3) 0.093(3) 0.082(3) 0.023(2) -0.060(2) -0.033(3) 
C18 0.071(2) 0.074(2) 0.075(2) 0.0058(19) -0.0358(19) -0.0284(19) 
C19 0.0601(19) 0.0491(17) 0.0583(18) 0.0042(14) -0.0228(15) -0.0189(15) 
C20 0.0422(15) 0.0362(14) 0.0486(16) 0.0044(12) -0.0104(12) -0.0124(12) 
C21 0.0467(16) 0.0420(15) 0.0536(17) 0.0069(13) -0.0109(13) -0.0130(13) 
C22 0.110(3) 0.100(3) 0.046(2) -0.008(2) -0.003(2) -0.048(3) 
C23 0.0445(16) 0.0418(15) 0.0473(16) 0.0042(12) -0.0052(13) -0.0055(12) 
C24 0.0423(16) 0.0495(17) 0.0560(19) 0.0074(14) -0.0047(14) -0.0081(13) 
C25 0.059(2) 0.058(2) 0.103(3) 0.015(2) -0.004(2) 0.0122(17) 
C26 0.056(2) 0.080(3) 0.090(3) -0.008(2) 0.005(2) -0.0138(19) 
C27 0.061(2) 0.130(4) 0.117(4) -0.004(3) -0.013(2) -0.045(3) 
 
_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 1.944(4) . ? 
Mo1 C2 1.954(3) . ? 
Mo1 C26 2.265(4) . ? 
Mo1 C4 2.291(3) . ? 
Mo1 C3 2.311(4) . ? 
Mo1 C5 2.334(3) . ? 
Mo1 C6 2.363(3) . ? 
Mo1 C7 2.378(3) . ? 
Mo1 P1 2.4502(15) . ? 
P1 C14 1.822(3) . ? 
P1 C8 1.821(3) . ? 
P1 C20 1.848(3) . ? 
O1 C1 1.148(4) . ? 
O2 C2 1.149(4) . ? 
O3 C21 1.194(3) . ? 
O4 C21 1.321(4) . ? 
O4 C22 1.442(4) . ? 
O5 C24 1.178(4) . ? 
O6 C24 1.312(4) . ? 
O6 C25 1.433(4) . ? 
O7 C26 1.219(5) . ? 
C3 C7 1.392(5) . ? 
C3 C4 1.398(5) . ? 
C4 C5 1.391(6) . ? 
C5 C6 1.410(6) . ? 
C6 C7 1.387(5) . ? 
C8 C13 1.373(5) . ? 
C8 C9 1.392(5) . ? 
C9 C10 1.378(5) . ? 
C10 C11 1.366(6) . ? 
C11 C12 1.370(6) . ? 
C12 C13 1.388(5) . ? 
C14 C19 1.377(4) . ? 
C14 C15 1.388(4) . ? 
C15 C16 1.373(5) . ? 
C16 C17 1.365(6) . ? 
C17 C18 1.359(5) . ? 
C18 C19 1.380(5) . ? 
C20 C23 1.316(4) . ? 
C20 C21 1.494(4) . ? 
C23 C24 1.479(4) . ? 
C26 C27 1.482(6) . ? 
 
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 105.53(14) . . ? 
C1 Mo1 C26 70.35(17) . . ? 
C2 Mo1 C26 76.25(14) . . ? 
C1 Mo1 C4 100.72(15) . . ? 
C2 Mo1 C4 139.98(14) . . ? 
C26 Mo1 C4 84.97(17) . . ? 
C1 Mo1 C3 131.56(14) . . ? 
C2 Mo1 C3 106.47(14) . . ? 
C26 Mo1 C3 83.16(16) . . ? 
C4 Mo1 C3 35.37(14) . . ? 
C1 Mo1 C5 99.28(15) . . ? 
C2 Mo1 C5 154.70(15) . . ? 
C26 Mo1 C5 117.66(17) . . ? 
C4 Mo1 C5 34.98(15) . . ? 
C3 Mo1 C5 58.13(15) . . ? 
C1 Mo1 C6 128.01(15) . . ? 
C2 Mo1 C6 120.72(14) . . ? 
C26 Mo1 C6 139.54(16) . . ? 
C4 Mo1 C6 58.05(15) . . ? 
C3 Mo1 C6 57.46(14) . . ? 
C5 Mo1 C6 34.94(15) . . ? 
C1 Mo1 C7 156.24(14) . . ? 
C2 Mo1 C7 98.09(13) . . ? 
C26 Mo1 C7 113.92(15) . . ? 
C4 Mo1 C7 57.92(14) . . ? 
C3 Mo1 C7 34.50(13) . . ? 
C5 Mo1 C7 57.49(14) . . ? 
C6 Mo1 C7 34.03(12) . . ? 
C1 Mo1 P1 78.73(12) . . ? 
C2 Mo1 P1 81.20(10) . . ? 
C26 Mo1 P1 134.63(13) . . ? 
C4 Mo1 P1 133.97(12) . . ? 
C3 Mo1 P1 141.46(11) . . ? 
C5 Mo1 P1 99.13(13) . . ? 
C6 Mo1 P1 85.77(10) . . ? 
C7 Mo1 P1 107.83(9) . . ? 
C14 P1 C8 103.83(13) . . ? 
C14 P1 C20 100.08(14) . . ? 
C8 P1 C20 102.75(14) . . ? 
C14 P1 Mo1 118.07(11) . . ? 
C8 P1 Mo1 112.52(12) . . ? 
C20 P1 Mo1 117.46(10) . . ? 
C21 O4 C22 116.1(3) . . ? 
C24 O6 C25 117.4(3) . . ? 
O1 C1 Mo1 176.8(3) . . ? 
O2 C2 Mo1 176.1(3) . . ? 
C7 C3 C4 108.3(4) . . ? 
C7 C3 Mo1 75.4(2) . . ? 
C4 C3 Mo1 71.5(2) . . ? 
C5 C4 C3 108.0(4) . . ? 
C5 C4 Mo1 74.2(2) . . ? 
C3 C4 Mo1 73.1(2) . . ? 
C4 C5 C6 107.5(4) . . ? 
C4 C5 Mo1 70.8(2) . . ? 
C6 C5 Mo1 73.6(2) . . ? 
C7 C6 C5 108.2(4) . . ? 
C7 C6 Mo1 73.6(2) . . ? 
C5 C6 Mo1 71.4(2) . . ? 
C3 C7 C6 107.9(3) . . ? 
C3 C7 Mo1 70.1(2) . . ? 
C6 C7 Mo1 72.4(2) . . ? 
C13 C8 C9 119.5(3) . . ? 
C13 C8 P1 123.5(2) . . ? 
C9 C8 P1 117.0(3) . . ? 
C10 C9 C8 120.0(4) . . ? 
C11 C10 C9 120.4(4) . . ? 
C10 C11 C12 119.9(3) . . ? 
C11 C12 C13 120.6(4) . . ? 
C8 C13 C12 119.7(4) . . ? 
C19 C14 C15 118.9(3) . . ? 
C19 C14 P1 119.6(2) . . ? 
C15 C14 P1 121.4(2) . . ? 
C16 C15 C14 119.8(3) . . ? 
C17 C16 C15 120.4(3) . . ? 
C18 C17 C16 120.6(3) . . ? 
C17 C18 C19 119.6(3) . . ? 
C14 C19 C18 120.7(3) . . ? 
C23 C20 C21 123.0(3) . . ? 
C23 C20 P1 120.0(2) . . ? 
C21 C20 P1 116.9(2) . . ? 
O3 C21 O4 124.7(3) . . ? 
O3 C21 C20 125.0(3) . . ? 
O4 C21 C20 110.2(2) . . ? 
C20 C23 C24 124.0(3) . . ? 
O5 C24 O6 124.1(3) . . ? 
O5 C24 C23 125.4(3) . . ? 
O6 C24 C23 110.5(3) . . ? 
O7 C26 C27 118.0(4) . . ? 
O7 C26 Mo1 119.4(3) . . ? 
C27 C26 Mo1 122.6(3) . . ? 
 
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 C14 33.70(15) . . . . ? 
C2 Mo1 P1 C14 -74.19(14) . . . . ? 
C26 Mo1 P1 C14 -13.58(18) . . . . ? 
C4 Mo1 P1 C14 127.78(18) . . . . ? 
C3 Mo1 P1 C14 -179.62(18) . . . . ? 
C5 Mo1 P1 C14 131.42(15) . . . . ? 
C6 Mo1 P1 C14 163.82(15) . . . . ? 
C7 Mo1 P1 C14 -169.92(14) . . . . ? 
C1 Mo1 P1 C8 -87.26(16) . . . . ? 
C2 Mo1 P1 C8 164.86(14) . . . . ? 
C26 Mo1 P1 C8 -134.54(18) . . . . ? 
C4 Mo1 P1 C8 6.83(18) . . . . ? 
C3 Mo1 P1 C8 59.42(19) . . . . ? 
C5 Mo1 P1 C8 10.47(15) . . . . ? 
C6 Mo1 P1 C8 42.86(15) . . . . ? 
C7 Mo1 P1 C8 69.12(15) . . . . ? 
C1 Mo1 P1 C20 153.74(15) . . . . ? 
C2 Mo1 P1 C20 45.85(14) . . . . ? 
C26 Mo1 P1 C20 106.46(18) . . . . ? 
C4 Mo1 P1 C20 -112.18(18) . . . . ? 
C3 Mo1 P1 C20 -59.58(19) . . . . ? 
C5 Mo1 P1 C20 -108.53(15) . . . . ? 
C6 Mo1 P1 C20 -76.14(14) . . . . ? 
C7 Mo1 P1 C20 -49.88(14) . . . . ? 
C2 Mo1 C1 O1 -153(7) . . . . ? 
C26 Mo1 C1 O1 -85(7) . . . . ? 
C4 Mo1 C1 O1 -4(7) . . . . ? 
C3 Mo1 C1 O1 -24(7) . . . . ? 
C5 Mo1 C1 O1 32(7) . . . . ? 
C6 Mo1 C1 O1 54(7) . . . . ? 
C7 Mo1 C1 O1 20(7) . . . . ? 
P1 Mo1 C1 O1 129(7) . . . . ? 
C1 Mo1 C2 O2 -179(100) . . . . ? 
C26 Mo1 C2 O2 116(4) . . . . ? 
C4 Mo1 C2 O2 52(4) . . . . ? 
C3 Mo1 C2 O2 37(4) . . . . ? 
C5 Mo1 C2 O2 -11(4) . . . . ? 
C6 Mo1 C2 O2 -24(4) . . . . ? 
C7 Mo1 C2 O2 3(4) . . . . ? 
P1 Mo1 C2 O2 -104(4) . . . . ? 
C1 Mo1 C3 C7 150.4(2) . . . . ? 
C2 Mo1 C3 C7 -80.2(2) . . . . ? 
C26 Mo1 C3 C7 -153.6(2) . . . . ? 
C4 Mo1 C3 C7 115.5(4) . . . . ? 
C5 Mo1 C3 C7 77.7(3) . . . . ? 
C6 Mo1 C3 C7 36.2(2) . . . . ? 
P1 Mo1 C3 C7 16.5(3) . . . . ? 
C1 Mo1 C3 C4 34.9(3) . . . . ? 
C2 Mo1 C3 C4 164.4(2) . . . . ? 
C26 Mo1 C3 C4 90.9(3) . . . . ? 
C5 Mo1 C3 C4 -37.7(3) . . . . ? 
C6 Mo1 C3 C4 -79.3(3) . . . . ? 
C7 Mo1 C3 C4 -115.5(4) . . . . ? 
P1 Mo1 C3 C4 -99.0(3) . . . . ? 
C7 C3 C4 C5 -0.5(4) . . . . ? 
Mo1 C3 C4 C5 66.5(3) . . . . ? 
C7 C3 C4 Mo1 -67.0(2) . . . . ? 
C1 Mo1 C4 C5 90.9(3) . . . . ? 
C2 Mo1 C4 C5 -138.6(3) . . . . ? 
C26 Mo1 C4 C5 159.8(3) . . . . ? 
C3 Mo1 C4 C5 -115.0(4) . . . . ? 
C6 Mo1 C4 C5 -37.5(2) . . . . ? 
C7 Mo1 C4 C5 -77.8(3) . . . . ? 
P1 Mo1 C4 C5 6.3(3) . . . . ? 
C1 Mo1 C4 C3 -154.1(3) . . . . ? 
C2 Mo1 C4 C3 -23.7(4) . . . . ? 
C26 Mo1 C4 C3 -85.3(3) . . . . ? 
C5 Mo1 C4 C3 115.0(4) . . . . ? 
C6 Mo1 C4 C3 77.5(3) . . . . ? 
C7 Mo1 C4 C3 37.1(2) . . . . ? 
P1 Mo1 C4 C3 121.2(2) . . . . ? 
C3 C4 C5 C6 -0.8(4) . . . . ? 
Mo1 C4 C5 C6 65.0(2) . . . . ? 
C3 C4 C5 Mo1 -65.8(3) . . . . ? 
C1 Mo1 C5 C4 -95.5(3) . . . . ? 
C2 Mo1 C5 C4 95.9(4) . . . . ? 
C26 Mo1 C5 C4 -22.9(3) . . . . ? 
C3 Mo1 C5 C4 38.2(2) . . . . ? 
C6 Mo1 C5 C4 115.7(4) . . . . ? 
C7 Mo1 C5 C4 79.2(3) . . . . ? 
P1 Mo1 C5 C4 -175.4(2) . . . . ? 
C1 Mo1 C5 C6 148.8(2) . . . . ? 
C2 Mo1 C5 C6 -19.8(5) . . . . ? 
C26 Mo1 C5 C6 -138.6(3) . . . . ? 
C4 Mo1 C5 C6 -115.7(4) . . . . ? 
C3 Mo1 C5 C6 -77.5(3) . . . . ? 
C7 Mo1 C5 C6 -36.5(2) . . . . ? 
P1 Mo1 C5 C6 68.9(2) . . . . ? 
C4 C5 C6 C7 1.7(4) . . . . ? 
Mo1 C5 C6 C7 64.9(2) . . . . ? 
C4 C5 C6 Mo1 -63.2(3) . . . . ? 
C1 Mo1 C6 C7 -156.7(2) . . . . ? 
C2 Mo1 C6 C7 54.0(3) . . . . ? 
C26 Mo1 C6 C7 -51.7(3) . . . . ? 
C4 Mo1 C6 C7 -78.8(3) . . . . ? 
C3 Mo1 C6 C7 -36.7(2) . . . . ? 
C5 Mo1 C6 C7 -116.3(4) . . . . ? 
P1 Mo1 C6 C7 131.2(2) . . . . ? 
C1 Mo1 C6 C5 -40.4(3) . . . . ? 
C2 Mo1 C6 C5 170.3(2) . . . . ? 
C26 Mo1 C6 C5 64.6(3) . . . . ? 
C4 Mo1 C6 C5 37.5(2) . . . . ? 
C3 Mo1 C6 C5 79.6(3) . . . . ? 
C7 Mo1 C6 C5 116.3(4) . . . . ? 
P1 Mo1 C6 C5 -112.6(2) . . . . ? 
C4 C3 C7 C6 1.5(4) . . . . ? 
Mo1 C3 C7 C6 -62.9(2) . . . . ? 
C4 C3 C7 Mo1 64.5(3) . . . . ? 
C5 C6 C7 C3 -2.0(4) . . . . ? 
Mo1 C6 C7 C3 61.5(2) . . . . ? 
C5 C6 C7 Mo1 -63.5(2) . . . . ? 
C1 Mo1 C7 C3 -66.5(4) . . . . ? 
C2 Mo1 C7 C3 107.4(2) . . . . ? 
C26 Mo1 C7 C3 28.9(3) . . . . ? 
C4 Mo1 C7 C3 -38.1(2) . . . . ? 
C5 Mo1 C7 C3 -79.7(3) . . . . ? 
C6 Mo1 C7 C3 -117.3(3) . . . . ? 
P1 Mo1 C7 C3 -169.3(2) . . . . ? 
C1 Mo1 C7 C6 50.7(5) . . . . ? 
C2 Mo1 C7 C6 -135.4(2) . . . . ? 
C26 Mo1 C7 C6 146.2(2) . . . . ? 
C4 Mo1 C7 C6 79.2(3) . . . . ? 
C3 Mo1 C7 C6 117.3(3) . . . . ? 
C5 Mo1 C7 C6 37.5(2) . . . . ? 
P1 Mo1 C7 C6 -52.1(2) . . . . ? 
C14 P1 C8 C13 115.4(3) . . . . ? 
C20 P1 C8 C13 11.5(3) . . . . ? 
Mo1 P1 C8 C13 -115.8(3) . . . . ? 
C14 P1 C8 C9 -68.1(3) . . . . ? 
C20 P1 C8 C9 -172.0(3) . . . . ? 
Mo1 P1 C8 C9 60.7(3) . . . . ? 
C13 C8 C9 C10 -2.3(6) . . . . ? 
P1 C8 C9 C10 -178.9(3) . . . . ? 
C8 C9 C10 C11 -0.4(6) . . . . ? 
C9 C10 C11 C12 2.8(6) . . . . ? 
C10 C11 C12 C13 -2.7(6) . . . . ? 
C9 C8 C13 C12 2.3(5) . . . . ? 
P1 C8 C13 C12 178.7(3) . . . . ? 
C11 C12 C13 C8 0.1(5) . . . . ? 
C8 P1 C14 C19 168.2(3) . . . . ? 
C20 P1 C14 C19 -85.9(3) . . . . ? 
Mo1 P1 C14 C19 42.9(3) . . . . ? 
C8 P1 C14 C15 -15.4(3) . . . . ? 
C20 P1 C14 C15 90.5(3) . . . . ? 
Mo1 P1 C14 C15 -140.8(3) . . . . ? 
C19 C14 C15 C16 -0.7(6) . . . . ? 
P1 C14 C15 C16 -177.1(3) . . . . ? 
C14 C15 C16 C17 0.6(7) . . . . ? 
C15 C16 C17 C18 0.0(8) . . . . ? 
C16 C17 C18 C19 -0.5(7) . . . . ? 
C15 C14 C19 C18 0.2(5) . . . . ? 
P1 C14 C19 C18 176.6(3) . . . . ? 
C17 C18 C19 C14 0.4(6) . . . . ? 
C14 P1 C20 C23 146.7(2) . . . . ? 
C8 P1 C20 C23 -106.5(3) . . . . ? 
Mo1 P1 C20 C23 17.6(3) . . . . ? 
C14 P1 C20 C21 -31.3(2) . . . . ? 
C8 P1 C20 C21 75.5(2) . . . . ? 
Mo1 P1 C20 C21 -160.42(17) . . . . ? 
C22 O4 C21 O3 0.9(5) . . . . ? 
C22 O4 C21 C20 -175.6(3) . . . . ? 
C23 C20 C21 O3 102.9(4) . . . . ? 
P1 C20 C21 O3 -79.2(4) . . . . ? 
C23 C20 C21 O4 -80.6(4) . . . . ? 
P1 C20 C21 O4 97.3(3) . . . . ? 
C21 C20 C23 C24 -1.9(5) . . . . ? 
P1 C20 C23 C24 -179.8(2) . . . . ? 
C25 O6 C24 O5 -1.9(6) . . . . ? 
C25 O6 C24 C23 177.2(3) . . . . ? 
C20 C23 C24 O5 -16.6(6) . . . . ? 
C20 C23 C24 O6 164.4(3) . . . . ? 
C1 Mo1 C26 O7 109.2(4) . . . . ? 
C2 Mo1 C26 O7 -138.5(4) . . . . ? 
C4 Mo1 C26 O7 5.9(4) . . . . ? 
C3 Mo1 C26 O7 -29.6(4) . . . . ? 
C5 Mo1 C26 O7 18.8(4) . . . . ? 
C6 Mo1 C26 O7 -16.9(5) . . . . ? 
C7 Mo1 C26 O7 -45.6(4) . . . . ? 
P1 Mo1 C26 O7 159.1(3) . . . . ? 
C1 Mo1 C26 C27 -69.0(4) . . . . ? 
C2 Mo1 C26 C27 43.3(4) . . . . ? 
C4 Mo1 C26 C27 -172.3(4) . . . . ? 
C3 Mo1 C26 C27 152.2(4) . . . . ? 
C5 Mo1 C26 C27 -159.4(4) . . . . ? 
C6 Mo1 C26 C27 164.9(3) . . . . ? 
C7 Mo1 C26 C27 136.2(4) . . . . ? 
P1 Mo1 C26 C27 -19.1(5) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              25.03 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    0.384 
_refine_diff_density_min   -0.425 
_refine_diff_density_rms    0.050