  
data_tak1 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C23 H30 Mo O5 S' 
_chemical_formula_weight          514.47 
  
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' 
 'S'  'S'   0.1246   0.1234 
 '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                    7.7452(4) 
_cell_length_b                    10.5132(5) 
_cell_length_c                    14.7256(7) 
_cell_angle_alpha                 76.2590(10) 
_cell_angle_beta                  75.3250(10) 
_cell_angle_gamma                 84.3120(10) 
_cell_volume                      1125.78(10) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     5259 
_cell_measurement_theta_min       2.20 
_cell_measurement_theta_max       28.37 
  
_exptl_crystal_description        Plate 
_exptl_crystal_colour             Green/Yellow 
_exptl_crystal_size_max           0.48 
_exptl_crystal_size_mid           0.23 
_exptl_crystal_size_min           0.04 
_exptl_crystal_density_meas       0 
_exptl_crystal_density_diffrn     1.518 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              532 
_exptl_absorpt_coefficient_mu     0.707 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.903 
_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   '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             13033 
_diffrn_reflns_av_R_equivalents   0.0135 
_diffrn_reflns_av_sigmaI/netI     0.0159 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          2.00 
_diffrn_reflns_theta_max          28.54 
_reflns_number_total              5203 
_reflns_number_gt                 5011 
_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)+(0.0291P)²+0.4528P] 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          5203 
_refine_ls_number_parameters      391 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0211 
_refine_ls_R_factor_gt            0.0203 
_refine_ls_wR_factor_ref          0.0531 
_refine_ls_wR_factor_gt           0.0524 
_refine_ls_goodness_of_fit_ref    1.012 
_refine_ls_restrained_S_all       1.012 
_refine_ls_shift/su_max           0.001 
_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 0.028370(14) 0.376281(10) 0.599514(8) 0.02289(5) Uani 1 1 d . . . 
S1 S 0.28473(5) 0.74646(4) 0.66107(3) 0.03424(9) Uani 1 1 d . . . 
O1 O 0.02566(14) 0.57920(10) 0.53765(7) 0.0267(2) Uani 1 1 d . . . 
O2 O 0.26381(17) 0.73107(14) 0.56859(9) 0.0492(3) Uani 1 1 d . . . 
O3 O 0.33527(19) 0.87768(12) 0.65558(11) 0.0548(3) Uani 1 1 d . . . 
O4 O 0.39844(17) 0.64454(13) 0.70323(11) 0.0522(3) Uani 1 1 d . . . 
O5 O 0.6767(3) 0.0136(2) 0.58082(17) 0.0817(6) Uani 1 1 d . . . 
C1 C 0.29600(19) 0.38788(15) 0.62993(11) 0.0317(3) Uani 1 1 d . . . 
C2 C 0.32584(19) 0.39223(16) 0.52966(12) 0.0349(3) Uani 1 1 d . . . 
C3 C 0.2864(2) 0.27052(16) 0.51757(11) 0.0349(3) Uani 1 1 d . . . 
C4 C 0.2280(2) 0.18984(15) 0.60846(11) 0.0324(3) Uani 1 1 d . . . 
C5 C 0.23718(19) 0.26021(14) 0.67972(10) 0.0288(3) Uani 1 1 d . . . 
C6 C 0.1986(2) 0.20745(15) 0.78804(11) 0.0339(3) Uani 1 1 d . . . 
C7 C -0.0038(2) 0.17107(15) 0.82098(11) 0.0359(3) Uani 1 1 d . . . 
C8 C -0.1013(2) 0.26294(14) 0.75128(10) 0.0305(3) Uani 1 1 d . . . 
C9 C -0.1843(2) 0.22442(16) 0.68557(11) 0.0338(3) Uani 1 1 d . . . 
C10 C -0.2817(2) 0.33418(17) 0.64563(12) 0.0359(3) Uani 1 1 d . . . 
C11 C -0.2560(2) 0.44198(16) 0.68132(12) 0.0356(3) Uani 1 1 d . . . 
C12 C -0.1414(2) 0.40094(15) 0.74518(11) 0.0324(3) Uani 1 1 d . . . 
C13 C 0.3278(3) 0.0891(2) 0.80960(15) 0.0484(4) Uani 1 1 d . . . 
C14 C 0.2395(3) 0.3128(2) 0.83536(15) 0.0478(4) Uani 1 1 d . . . 
C15 C -0.0943(3) 0.1898(3) 0.92330(13) 0.0545(5) Uani 1 1 d . . . 
C16 C -0.0297(3) 0.02882(18) 0.81992(16) 0.0500(4) Uani 1 1 d . . . 
C17 C 0.0680(2) 0.72767(15) 0.73900(12) 0.0351(3) Uani 1 1 d . . . 
C18 C 0.0455(3) 0.66355(18) 0.83455(13) 0.0442(4) Uani 1 1 d . . . 
C19 C -0.1253(3) 0.6509(2) 0.89398(15) 0.0554(5) Uani 1 1 d . . . 
C20 C -0.2741(3) 0.7023(2) 0.85948(17) 0.0586(5) Uani 1 1 d . . . 
C21 C -0.2495(3) 0.7668(2) 0.76422(17) 0.0540(5) Uani 1 1 d . . . 
C22 C -0.0804(2) 0.78010(19) 0.70344(15) 0.0441(4) Uani 1 1 d . . . 
C23 C -0.4616(5) 0.6902(6) 0.9231(3) 0.1009(12) Uani 1 1 d . . . 
H1 H 0.318(3) 0.453(2) 0.6572(14) 0.044(5) Uiso 1 1 d . . . 
H2 H 0.368(3) 0.4649(19) 0.4792(14) 0.039(5) Uiso 1 1 d . . . 
H3 H 0.291(3) 0.2494(19) 0.4621(14) 0.040(5) Uiso 1 1 d . . . 
H4 H 0.196(2) 0.1080(19) 0.6207(13) 0.034(4) Uiso 1 1 d . . . 
H9 H -0.183(2) 0.1454(19) 0.6737(13) 0.036(5) Uiso 1 1 d . . . 
H10 H -0.344(3) 0.3352(18) 0.6000(14) 0.038(5) Uiso 1 1 d . . . 
H11 H -0.299(3) 0.5260(19) 0.6648(14) 0.040(5) Uiso 1 1 d . . . 
H12 H -0.115(3) 0.4504(19) 0.7813(14) 0.041(5) Uiso 1 1 d . . . 
H13A H 0.453(4) 0.118(2) 0.7893(17) 0.067(7) Uiso 1 1 d . . . 
H13B H 0.323(3) 0.020(2) 0.7799(16) 0.053(6) Uiso 1 1 d . . . 
H13C H 0.304(3) 0.049(2) 0.8782(17) 0.059(6) Uiso 1 1 d . . . 
H14A H 0.360(3) 0.336(2) 0.8112(17) 0.060(7) Uiso 1 1 d . . . 
H14B H 0.219(3) 0.281(2) 0.9011(16) 0.049(5) Uiso 1 1 d . . . 
H14C H 0.165(3) 0.391(2) 0.8258(15) 0.051(6) Uiso 1 1 d . . . 
H15A H -0.208(3) 0.161(2) 0.9400(17) 0.059(7) Uiso 1 1 d . . . 
H15B H -0.032(4) 0.139(3) 0.9696(19) 0.074(8) Uiso 1 1 d . . . 
H15C H -0.098(3) 0.278(2) 0.9297(15) 0.050(6) Uiso 1 1 d . . . 
H16A H -0.150(4) 0.014(2) 0.8335(17) 0.062(7) Uiso 1 1 d . . . 
H16B H 0.019(3) -0.028(2) 0.8654(17) 0.058(6) Uiso 1 1 d . . . 
H16C H 0.029(3) 0.004(2) 0.7575(17) 0.058(6) Uiso 1 1 d . . . 
H18 H 0.137(3) 0.6283(19) 0.8574(14) 0.040(5) Uiso 1 1 d . . . 
H19 H -0.142(3) 0.609(2) 0.9562(18) 0.065(7) Uiso 1 1 d . . . 
H21 H -0.341(3) 0.798(2) 0.7444(18) 0.064(7) Uiso 1 1 d . . . 
H22 H -0.067(3) 0.824(2) 0.6398(17) 0.057(6) Uiso 1 1 d . . . 
H23A H -0.506(7) 0.768(5) 0.941(4) 0.18(2) Uiso 1 1 d . . . 
H23B H -0.528(7) 0.652(6) 0.906(4) 0.20(3) Uiso 1 1 d . . . 
H23C H -0.453(5) 0.641(4) 0.982(3) 0.108(13) Uiso 1 1 d . . . 
H1O H 0.079(3) 0.6200(19) 0.5516(14) 0.035(5) Uiso 1 1 d . . . 
H5OA H 0.599(4) -0.015(3) 0.582(2) 0.085(12) Uiso 1 1 d . . . 
H5OB H 0.676(5) 0.081(4) 0.540(3) 0.116(14) 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 
Mo1 O1 2.1009(10) 2_566 ? 
Mo1 O1 2.1117(10) . ? 
Mo1 C1 2.2491(14) . ? 
Mo1 C12 2.2727(15) . ? 
Mo1 C2 2.2778(15) . ? 
Mo1 C8 2.2931(14) . ? 
Mo1 C9 2.3173(15) . ? 
Mo1 C5 2.3220(14) . ? 
Mo1 C11 2.3513(15) . ? 
Mo1 C4 2.3728(14) . ? 
Mo1 C3 2.3793(15) . ? 
Mo1 C10 2.3803(15) . ? 
S1 O4 1.4433(13) . ? 
S1 O3 1.4495(12) . ? 
S1 O2 1.4589(13) . ? 
S1 C17 1.7762(17) . ? 
O1 Mo1 2.1009(10) 2_566 ? 
O1 H1O 0.72(2) . ? 
O5 H5OA 0.69(3) . ? 
O5 H5OB 0.81(4) . ? 
C1 C5 1.425(2) . ? 
C1 C2 1.426(2) . ? 
C1 H1 0.92(2) . ? 
C2 C3 1.406(2) . ? 
C2 H2 0.947(19) . ? 
C3 C4 1.395(2) . ? 
C3 H3 0.89(2) . ? 
C4 C5 1.439(2) . ? 
C4 H4 0.883(19) . ? 
C5 C6 1.521(2) . ? 
C6 C14 1.536(2) . ? 
C6 C13 1.542(2) . ? 
C6 C7 1.576(2) . ? 
C7 C8 1.528(2) . ? 
C7 C16 1.533(2) . ? 
C7 C15 1.542(2) . ? 
C8 C9 1.437(2) . ? 
C8 C12 1.440(2) . ? 
C9 C10 1.406(2) . ? 
C9 H9 0.887(19) . ? 
C10 C11 1.407(2) . ? 
C10 H10 0.917(19) . ? 
C11 C12 1.418(2) . ? 
C11 H11 0.91(2) . ? 
C12 H12 0.90(2) . ? 
C13 H13A 1.00(3) . ? 
C13 H13B 0.94(2) . ? 
C13 H13C 0.97(2) . ? 
C14 H14A 0.95(3) . ? 
C14 H14B 0.92(2) . ? 
C14 H14C 0.96(2) . ? 
C15 H15A 0.91(3) . ? 
C15 H15B 0.96(3) . ? 
C15 H15C 0.95(2) . ? 
C16 H16A 0.92(3) . ? 
C16 H16B 0.92(2) . ? 
C16 H16C 1.00(2) . ? 
C17 C18 1.383(2) . ? 
C17 C22 1.394(2) . ? 
C18 C19 1.388(3) . ? 
C18 H18 0.88(2) . ? 
C19 C20 1.386(3) . ? 
C19 H19 0.90(2) . ? 
C20 C21 1.379(3) . ? 
C20 C23 1.515(4) . ? 
C21 C22 1.385(3) . ? 
C21 H21 0.84(3) . ? 
C22 H22 0.93(2) . ? 
C23 H23A 0.93(5) . ? 
C23 H23B 0.81(6) . ? 
C23 H23C 0.91(4) . ? 
  
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 Mo1 O1 66.90(5) 2_566 . ? 
O1 Mo1 C1 125.45(5) 2_566 . ? 
O1 Mo1 C1 90.40(5) . . ? 
O1 Mo1 C12 131.64(5) 2_566 . ? 
O1 Mo1 C12 93.93(5) . . ? 
C1 Mo1 C12 97.08(6) . . ? 
O1 Mo1 C2 89.67(5) 2_566 . ? 
O1 Mo1 C2 82.24(5) . . ? 
C1 Mo1 C2 36.71(6) . . ? 
C12 Mo1 C2 133.13(6) . . ? 
O1 Mo1 C8 137.49(5) 2_566 . ? 
O1 Mo1 C8 130.68(5) . . ? 
C1 Mo1 C8 95.41(6) . . ? 
C12 Mo1 C8 36.75(5) . . ? 
C2 Mo1 C8 127.17(5) . . ? 
O1 Mo1 C9 102.00(5) 2_566 . ? 
O1 Mo1 C9 135.83(5) . . ? 
C1 Mo1 C9 125.73(6) . . ? 
C12 Mo1 C9 60.62(6) . . ? 
C2 Mo1 C9 141.80(6) . . ? 
C8 Mo1 C9 36.32(5) . . ? 
O1 Mo1 C5 140.13(5) 2_566 . ? 
O1 Mo1 C5 126.05(5) . . ? 
C1 Mo1 C5 36.29(5) . . ? 
C12 Mo1 C5 87.53(5) . . ? 
C2 Mo1 C5 59.71(5) . . ? 
C8 Mo1 C5 67.56(5) . . ? 
C9 Mo1 C5 90.68(6) . . ? 
O1 Mo1 C11 96.01(5) 2_566 . ? 
O1 Mo1 C11 79.34(5) . . ? 
C1 Mo1 C11 129.10(6) . . ? 
C12 Mo1 C11 35.67(6) . . ? 
C2 Mo1 C11 156.74(6) . . ? 
C8 Mo1 C11 59.39(5) . . ? 
C9 Mo1 C11 58.73(6) . . ? 
C5 Mo1 C11 122.41(5) . . ? 
O1 Mo1 C4 107.84(5) 2_566 . ? 
O1 Mo1 C4 140.56(5) . . ? 
C1 Mo1 C4 59.84(6) . . ? 
C12 Mo1 C4 113.59(5) . . ? 
C2 Mo1 C4 58.37(6) . . ? 
C8 Mo1 C4 80.98(5) . . ? 
C9 Mo1 C4 83.46(6) . . ? 
C5 Mo1 C4 35.68(5) . . ? 
C11 Mo1 C4 138.96(6) . . ? 
O1 Mo1 C3 81.67(5) 2_566 . ? 
O1 Mo1 C3 109.97(5) . . ? 
C1 Mo1 C3 59.67(6) . . ? 
C12 Mo1 C3 145.59(5) . . ? 
C2 Mo1 C3 35.05(6) . . ? 
C8 Mo1 C3 115.10(5) . . ? 
C9 Mo1 C3 110.29(6) . . ? 
C5 Mo1 C3 58.52(5) . . ? 
C11 Mo1 C3 168.21(6) . . ? 
C4 Mo1 C3 34.13(5) . . ? 
O1 Mo1 C10 81.05(5) 2_566 . ? 
O1 Mo1 C10 101.81(5) . . ? 
C1 Mo1 C10 153.50(6) . . ? 
C12 Mo1 C10 59.06(6) . . ? 
C2 Mo1 C10 167.31(6) . . ? 
C8 Mo1 C10 58.82(5) . . ? 
C9 Mo1 C10 34.80(6) . . ? 
C5 Mo1 C10 123.91(5) . . ? 
C11 Mo1 C10 34.60(6) . . ? 
C4 Mo1 C10 116.29(6) . . ? 
C3 Mo1 C10 133.86(6) . . ? 
O4 S1 O3 113.59(9) . . ? 
O4 S1 O2 112.87(9) . . ? 
O3 S1 O2 111.64(9) . . ? 
O4 S1 C17 106.36(8) . . ? 
O3 S1 C17 106.50(8) . . ? 
O2 S1 C17 105.15(8) . . ? 
Mo1 O1 Mo1 113.10(5) 2_566 . ? 
Mo1 O1 H1O 122.1(15) 2_566 . ? 
Mo1 O1 H1O 118.4(15) . . ? 
H5OA O5 H5OB 103(4) . . ? 
C5 C1 C2 106.89(14) . . ? 
C5 C1 Mo1 74.64(8) . . ? 
C2 C1 Mo1 72.74(8) . . ? 
C5 C1 H1 126.3(12) . . ? 
C2 C1 H1 126.7(13) . . ? 
Mo1 C1 H1 121.2(13) . . ? 
C3 C2 C1 109.03(14) . . ? 
C3 C2 Mo1 76.43(9) . . ? 
C1 C2 Mo1 70.55(8) . . ? 
C3 C2 H2 125.4(11) . . ? 
C1 C2 H2 125.5(12) . . ? 
Mo1 C2 H2 120.2(12) . . ? 
C4 C3 C2 108.26(14) . . ? 
C4 C3 Mo1 72.68(8) . . ? 
C2 C3 Mo1 68.53(8) . . ? 
C4 C3 H3 125.3(13) . . ? 
C2 C3 H3 126.4(12) . . ? 
Mo1 C3 H3 121.7(13) . . ? 
C3 C4 C5 108.39(14) . . ? 
C3 C4 Mo1 73.19(8) . . ? 
C5 C4 Mo1 70.23(8) . . ? 
C3 C4 H4 126.3(12) . . ? 
C5 C4 H4 125.3(12) . . ? 
Mo1 C4 H4 124.7(12) . . ? 
C1 C5 C4 107.37(13) . . ? 
C1 C5 C6 125.88(13) . . ? 
C4 C5 C6 126.71(13) . . ? 
C1 C5 Mo1 69.07(8) . . ? 
C4 C5 Mo1 74.09(8) . . ? 
C6 C5 Mo1 123.95(10) . . ? 
C5 C6 C14 108.87(14) . . ? 
C5 C6 C13 108.58(13) . . ? 
C14 C6 C13 106.93(15) . . ? 
C5 C6 C7 106.29(12) . . ? 
C14 C6 C7 112.83(14) . . ? 
C13 C6 C7 113.23(14) . . ? 
C8 C7 C16 109.14(14) . . ? 
C8 C7 C15 107.69(14) . . ? 
C16 C7 C15 106.91(16) . . ? 
C8 C7 C6 107.28(12) . . ? 
C16 C7 C6 112.63(14) . . ? 
C15 C7 C6 113.06(16) . . ? 
C9 C8 C12 107.29(13) . . ? 
C9 C8 C7 125.82(14) . . ? 
C12 C8 C7 126.66(14) . . ? 
C9 C8 Mo1 72.76(8) . . ? 
C12 C8 Mo1 70.85(8) . . ? 
C7 C8 Mo1 125.93(10) . . ? 
C10 C9 C8 107.73(14) . . ? 
C10 C9 Mo1 75.05(9) . . ? 
C8 C9 Mo1 70.92(8) . . ? 
C10 C9 H9 124.2(12) . . ? 
C8 C9 H9 128.0(12) . . ? 
Mo1 C9 H9 122.8(12) . . ? 
C9 C10 C11 108.94(14) . . ? 
C9 C10 Mo1 70.15(9) . . ? 
C11 C10 Mo1 71.57(9) . . ? 
C9 C10 H10 124.4(12) . . ? 
C11 C10 H10 126.5(12) . . ? 
Mo1 C10 H10 120.5(12) . . ? 
C10 C11 C12 108.63(14) . . ? 
C10 C11 Mo1 73.83(9) . . ? 
C12 C11 Mo1 69.14(8) . . ? 
C10 C11 H11 127.2(12) . . ? 
C12 C11 H11 124.1(12) . . ? 
Mo1 C11 H11 120.3(12) . . ? 
C11 C12 C8 107.27(14) . . ? 
C11 C12 Mo1 75.18(9) . . ? 
C8 C12 Mo1 72.39(8) . . ? 
C11 C12 H12 124.8(12) . . ? 
C8 C12 H12 127.3(13) . . ? 
Mo1 C12 H12 125.2(13) . . ? 
C6 C13 H13A 109.9(14) . . ? 
C6 C13 H13B 115.2(14) . . ? 
H13A C13 H13B 107.6(19) . . ? 
C6 C13 H13C 111.4(14) . . ? 
H13A C13 H13C 107.3(19) . . ? 
H13B C13 H13C 105.1(19) . . ? 
C6 C14 H14A 110.7(14) . . ? 
C6 C14 H14B 109.5(13) . . ? 
H14A C14 H14B 108.7(19) . . ? 
C6 C14 H14C 113.0(13) . . ? 
H14A C14 H14C 108.3(19) . . ? 
H14B C14 H14C 106.4(18) . . ? 
C7 C15 H15A 109.0(15) . . ? 
C7 C15 H15B 111.1(16) . . ? 
H15A C15 H15B 108(2) . . ? 
C7 C15 H15C 113.7(13) . . ? 
H15A C15 H15C 109(2) . . ? 
H15B C15 H15C 106(2) . . ? 
C7 C16 H16A 109.6(15) . . ? 
C7 C16 H16B 110.7(15) . . ? 
H16A C16 H16B 109(2) . . ? 
C7 C16 H16C 114.1(13) . . ? 
H16A C16 H16C 108.2(19) . . ? 
H16B C16 H16C 105.5(19) . . ? 
C18 C17 C22 119.83(17) . . ? 
C18 C17 S1 120.80(13) . . ? 
C22 C17 S1 119.36(14) . . ? 
C17 C18 C19 119.61(19) . . ? 
C17 C18 H18 120.7(13) . . ? 
C19 C18 H18 119.6(13) . . ? 
C18 C19 C20 121.2(2) . . ? 
C18 C19 H19 120.6(17) . . ? 
C20 C19 H19 118.2(16) . . ? 
C21 C20 C19 118.59(19) . . ? 
C21 C20 C23 119.3(3) . . ? 
C19 C20 C23 122.1(3) . . ? 
C20 C21 C22 121.3(2) . . ? 
C20 C21 H21 117.5(17) . . ? 
C22 C21 H21 121.2(17) . . ? 
C21 C22 C17 119.55(19) . . ? 
C21 C22 H22 119.8(14) . . ? 
C17 C22 H22 120.7(15) . . ? 
C20 C23 H23A 112(3) . . ? 
C20 C23 H23B 115(4) . . ? 
H23A C23 H23B 117(5) . . ? 
C20 C23 H23C 107(3) . . ? 
H23A C23 H23C 99(4) . . ? 
H23B C23 H23C 105(4) . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
O1 H1O O2  0.72(2) 2.03(2) 2.7412(16) 169(2) . 
O5 H5OA O3  0.69(3) 2.32(3) 2.962(3) 156(4) 1_545 
O5 H5OB O2  0.81(4) 2.24(4) 3.031(3) 167(4) 2_666 
  
_diffrn_measured_fraction_theta_max    0.906 
_diffrn_reflns_theta_full              28.54 
_diffrn_measured_fraction_theta_full   0.906 
_refine_diff_density_max    0.397 
_refine_diff_density_min   -0.274 
_refine_diff_density_rms    0.050 
