data_compound6
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C28 H37 Mo2 O4 P'
_chemical_formula_weight          660.43
 
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                    10.128(5)
_cell_length_b                    10.219(5)
_cell_length_c                    14.175(8)
_cell_angle_alpha                 84.40(2)
_cell_angle_beta                  72.77(2)
_cell_angle_gamma                 77.58(2)
_cell_volume                      1367.6(12)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     24
_cell_measurement_theta_min       7
_cell_measurement_theta_max       13
 
_exptl_crystal_description        prismatic
_exptl_crystal_colour             black
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.604
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              672
_exptl_absorpt_coefficient_mu     1.007
_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_%         15
_diffrn_reflns_number             4183
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.1174
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          3.01
_diffrn_reflns_theta_max          24.00
_reflns_number_total              4183
_reflns_number_gt                 2565
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'local programs'
_computing_cell_refinement        'local programs'
_computing_data_reduction         'local programs'
_computing_structure_solution     'SIR-97'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP'
_computing_publication_material   'WinGX'
 
_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)+(0.1012P)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          4183
_refine_ls_number_parameters      317
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1118
_refine_ls_R_factor_gt            0.0651
_refine_ls_wR_factor_ref          0.1875
_refine_ls_wR_factor_gt           0.1647
_refine_ls_goodness_of_fit_ref    0.958
_refine_ls_restrained_S_all       0.958
_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
C1 C 0.0033(12) 0.0851(12) 0.7918(9) 0.039(3) Uani 1 1 d . . .
C2 C -0.1040(13) 0.3512(12) 0.9438(9) 0.045(3) Uani 1 1 d . . .
C3 C 0.1736(15) 0.1391(16) 0.9758(11) 0.063(4) Uani 1 1 d . . .
H3 H 0.1145 0.1494 1.0400 0.076 Uiso 1 1 calc R . .
C4 C 0.1973(15) 0.0274(14) 0.9167(11) 0.060(4) Uani 1 1 d . . .
H4 H 0.1567 -0.0480 0.9345 0.072 Uiso 1 1 calc R . .
C5 C 0.2928(13) 0.0523(15) 0.8270(11) 0.063(4) Uani 1 1 d . . .
H5 H 0.3277 -0.0060 0.7750 0.076 Uiso 1 1 calc R . .
C6 C 0.3288(12) 0.1748(17) 0.8258(11) 0.063(4) Uani 1 1 d . . .
H6 H 0.3894 0.2142 0.7736 0.075 Uiso 1 1 calc R . .
C7 C 0.2538(16) 0.2309(16) 0.9216(12) 0.067(4) Uani 1 1 d . . .
H7 H 0.2583 0.3126 0.9430 0.080 Uiso 1 1 calc R . .
C9 C -0.3869(13) 0.3085(13) 0.9281(10) 0.055(4) Uani 1 1 d . . .
H9 H -0.4095 0.3216 0.9955 0.067 Uiso 1 1 calc R . .
C10 C -0.4088(11) 0.4077(13) 0.8530(11) 0.051(4) Uani 1 1 d . . .
H10 H -0.4507 0.4975 0.8634 0.062 Uiso 1 1 calc R . .
C11 C -0.3581(12) 0.3489(14) 0.7636(11) 0.057(4) Uani 1 1 d . . .
H11 H -0.3570 0.3928 0.7028 0.068 Uiso 1 1 calc R . .
C12 C -0.3075(12) 0.2108(13) 0.7781(10) 0.049(3) Uani 1 1 d . . .
H12 H -0.2701 0.1478 0.7292 0.058 Uiso 1 1 calc R . .
C13 C -0.0574(11) 0.4496(10) 0.6984(8) 0.035(3) Uani 1 1 d . . .
H13 H -0.1022 0.4479 0.6501 0.042 Uiso 1 1 calc R . .
C14 C -0.1252(11) 0.5343(10) 0.7823(8) 0.032(3) Uani 1 1 d . . .
H14 H -0.0907 0.5250 0.8370 0.038 Uiso 1 1 calc R . .
C15 C -0.2523(12) 0.6368(12) 0.7775(10) 0.044(3) Uani 1 1 d . . .
C16 C -0.4014(13) 0.8358(12) 0.8510(11) 0.063(4) Uani 1 1 d . . .
H16A H -0.3766 0.8853 0.7894 0.095 Uiso 1 1 calc R . .
H16B H -0.4148 0.8926 0.9045 0.095 Uiso 1 1 calc R . .
H16C H -0.4871 0.8052 0.8577 0.095 Uiso 1 1 calc R . .
C17 C 0.1591(11) 0.2636(10) 0.5698(7) 0.031(3) Uani 1 1 d . . .
H17 H 0.1803 0.3318 0.5170 0.037 Uiso 1 1 calc R . .
C18 C 0.0411(11) 0.2041(11) 0.5533(8) 0.032(3) Uani 1 1 d . . .
H18A H -0.0434 0.2729 0.5604 0.039 Uiso 1 1 calc R . .
H18B H 0.0193 0.1328 0.6023 0.039 Uiso 1 1 calc R . .
C19 C 0.0895(13) 0.1479(13) 0.4482(8) 0.050(3) Uani 1 1 d . . .
H19A H 0.0158 0.1081 0.4387 0.061 Uiso 1 1 calc R . .
H19B H 0.1036 0.2211 0.3997 0.061 Uiso 1 1 calc R . .
C20 C 0.2257(15) 0.0428(13) 0.4308(11) 0.063(4) Uani 1 1 d . . .
H20A H 0.2083 -0.0360 0.4730 0.075 Uiso 1 1 calc R . .
H20B H 0.2559 0.0162 0.3627 0.075 Uiso 1 1 calc R . .
C21 C 0.3421(14) 0.0965(14) 0.4526(9) 0.058(4) Uani 1 1 d . . .
H21A H 0.3709 0.1650 0.4029 0.070 Uiso 1 1 calc R . .
H21B H 0.4232 0.0244 0.4487 0.070 Uiso 1 1 calc R . .
C22 C 0.2925(13) 0.1579(12) 0.5581(9) 0.046(3) Uani 1 1 d . . .
H22A H 0.2755 0.0871 0.6084 0.055 Uiso 1 1 calc R . .
H22B H 0.3664 0.1977 0.5673 0.055 Uiso 1 1 calc R . .
C23 C 0.2406(12) 0.4687(11) 0.6614(9) 0.042(3) Uani 1 1 d . . .
H23 H 0.3357 0.4133 0.6436 0.050 Uiso 1 1 calc R . .
C24 C 0.2297(14) 0.5452(13) 0.7478(9) 0.055(4) Uani 1 1 d . . .
H24A H 0.2494 0.4823 0.8001 0.066 Uiso 1 1 calc R . .
H24B H 0.1335 0.5939 0.7719 0.066 Uiso 1 1 calc R . .
C25 C 0.3272(15) 0.6427(14) 0.7270(12) 0.073(5) Uani 1 1 d . . .
H25A H 0.4237 0.5935 0.7124 0.087 Uiso 1 1 calc R . .
H25B H 0.3083 0.6933 0.7856 0.087 Uiso 1 1 calc R . .
C26 C 0.3111(14) 0.7390(13) 0.6413(11) 0.062(4) Uani 1 1 d . . .
H26A H 0.2187 0.7969 0.6582 0.075 Uiso 1 1 calc R . .
H26B H 0.3818 0.7946 0.6260 0.075 Uiso 1 1 calc R . .
C27 C 0.3287(15) 0.6600(12) 0.5549(10) 0.060(4) Uani 1 1 d . . .
H27A H 0.4248 0.6097 0.5355 0.072 Uiso 1 1 calc R . .
H27B H 0.3157 0.7216 0.5004 0.072 Uiso 1 1 calc R . .
C28 C 0.2291(17) 0.5625(13) 0.5708(10) 0.067(4) Uani 1 1 d . . .
H28A H 0.2533 0.5099 0.5126 0.080 Uiso 1 1 calc R . .
H28B H 0.1330 0.6118 0.5815 0.080 Uiso 1 1 calc R . .
C8 C -0.3238(13) 0.1859(13) 0.8795(11) 0.055(4) Uani 1 1 d . . .
H8 H -0.2978 0.1034 0.9098 0.066 Uiso 1 1 calc R . .
O1 O -0.0267(9) -0.0072(8) 0.7669(6) 0.052(2) Uani 1 1 d . . .
O2 O -0.1154(11) 0.3885(11) 1.0231(7) 0.079(3) Uani 1 1 d . . .
O3 O -0.3124(8) 0.6467(8) 0.7132(6) 0.048(2) Uani 1 1 d . . .
O4 O -0.2900(8) 0.7222(8) 0.8532(7) 0.051(2) Uani 1 1 d . . .
P1 P 0.1132(3) 0.3484(3) 0.6887(2) 0.0271(6) Uani 1 1 d . . .
Mo1 Mo 0.08246(10) 0.21057(9) 0.84296(7) 0.0325(3) Uani 1 1 d . . .
Mo2 Mo -0.15873(9) 0.31983(9) 0.82668(7) 0.0294(3) Uani 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 O1 1.166(13) . ?
C1 Mo1 1.945(13) . ?
C1 Mo2 2.598(12) . ?
C2 O2 1.187(14) . ?
C2 Mo2 1.973(13) . ?
C2 Mo1 2.304(12) . ?
C3 C7 1.396(19) . ?
C3 C4 1.418(19) . ?
C3 Mo1 2.325(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(19) . ?
C4 Mo1 2.313(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(19) . ?
C5 Mo1 2.347(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.45(2) . ?
C6 Mo1 2.383(11) . ?
C6 H6 0.9300 . ?
C7 Mo1 2.376(13) . ?
C7 H7 0.9300 . ?
C9 C8 1.419(18) . ?
C9 C10 1.430(18) . ?
C9 Mo2 2.353(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(18) . ?
C10 Mo2 2.427(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.411(17) . ?
C11 Mo2 2.393(12) . ?
C11 H11 0.9300 . ?
C12 C8 1.402(18) . ?
C12 Mo2 2.339(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.448(15) . ?
C13 P1 1.787(10) . ?
C13 Mo2 2.264(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.489(15) . ?
C14 Mo2 2.289(10) . ?
C14 H14 0.9300 . ?
C15 O3 1.223(14) . ?
C15 O4 1.362(15) . ?
C16 O4 1.440(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.515(15) . ?
C17 C18 1.536(13) . ?
C17 P1 1.858(10) . ?
C17 H17 0.9800 . ?
C18 C19 1.550(15) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.526(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.521(18) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.577(16) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.481(16) . ?
C23 C28 1.543(15) . ?
C23 P1 1.902(10) . ?
C23 H23 0.9800 . ?
C24 C25 1.499(15) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.512(18) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.477(18) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.522(16) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C8 Mo2 2.296(11) . ?
C8 H8 0.9300 . ?
P1 Mo1 2.459(3) . ?
P1 Mo2 2.923(3) . ?
Mo1 Mo2 2.5253(17) . ?
 
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 167.8(10) . . ?
O1 C1 Mo2 125.6(9) . . ?
Mo1 C1 Mo2 65.7(4) . . ?
O2 C2 Mo2 158.9(11) . . ?
O2 C2 Mo1 128.9(10) . . ?
Mo2 C2 Mo1 71.9(4) . . ?
C7 C3 C4 108.5(14) . . ?
C7 C3 Mo1 74.7(7) . . ?
C4 C3 Mo1 71.7(7) . . ?
C7 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Mo1 C3 H3 119.6 . . ?
C5 C4 C3 106.9(13) . . ?
C5 C4 Mo1 74.0(7) . . ?
C3 C4 Mo1 72.7(7) . . ?
C5 C4 H4 126.5 . . ?
C3 C4 H4 126.5 . . ?
Mo1 C4 H4 118.8 . . ?
C6 C5 C4 110.7(15) . . ?
C6 C5 Mo1 74.6(7) . . ?
C4 C5 Mo1 71.3(7) . . ?
C6 C5 H5 124.6 . . ?
C4 C5 H5 124.6 . . ?
Mo1 C5 H5 121.1 . . ?
C5 C6 C7 106.7(13) . . ?
C5 C6 Mo1 71.7(7) . . ?
C7 C6 Mo1 72.0(7) . . ?
C5 C6 H6 126.7 . . ?
C7 C6 H6 126.7 . . ?
Mo1 C6 H6 121.5 . . ?
C3 C7 C6 107.1(14) . . ?
C3 C7 Mo1 70.7(7) . . ?
C6 C7 Mo1 72.5(7) . . ?
C3 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
Mo1 C7 H7 122.0 . . ?
C8 C9 C10 106.4(13) . . ?
C8 C9 Mo2 70.0(7) . . ?
C10 C9 Mo2 75.4(7) . . ?
C8 C9 H9 126.8 . . ?
C10 C9 H9 126.8 . . ?
Mo2 C9 H9 119.7 . . ?
C11 C10 C9 108.7(12) . . ?
C11 C10 Mo2 72.2(7) . . ?
C9 C10 Mo2 69.8(7) . . ?
C11 C10 H10 125.7 . . ?
C9 C10 H10 125.7 . . ?
Mo2 C10 H10 124.0 . . ?
C10 C11 C12 109.1(12) . . ?
C10 C11 Mo2 74.9(7) . . ?
C12 C11 Mo2 70.6(7) . . ?
C10 C11 H11 125.4 . . ?
C12 C11 H11 125.4 . . ?
Mo2 C11 H11 120.7 . . ?
C8 C12 C11 107.6(12) . . ?
C8 C12 Mo2 70.7(7) . . ?
C11 C12 Mo2 74.7(7) . . ?
C8 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
Mo2 C12 H12 120.2 . . ?
C14 C13 P1 119.3(8) . . ?
C14 C13 Mo2 72.4(6) . . ?
P1 C13 Mo2 91.6(4) . . ?
C14 C13 H13 120.3 . . ?
P1 C13 H13 120.3 . . ?
Mo2 C13 H13 105.8 . . ?
C13 C14 C15 117.4(10) . . ?
C13 C14 Mo2 70.6(6) . . ?
C15 C14 Mo2 116.6(7) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
Mo2 C14 H14 83.7 . . ?
O3 C15 O4 124.3(11) . . ?
O3 C15 C14 125.3(12) . . ?
O4 C15 C14 110.4(11) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 110.6(9) . . ?
C22 C17 P1 110.3(8) . . ?
C18 C17 P1 115.2(7) . . ?
C22 C17 H17 106.8 . . ?
C18 C17 H17 106.8 . . ?
P1 C17 H17 106.8 . . ?
C17 C18 C19 109.4(9) . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C18 112.4(11) . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 111.4(10) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 111.7(11) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C17 C22 C21 110.8(10) . . ?
C17 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C28 111.5(10) . . ?
C24 C23 P1 113.7(8) . . ?
C28 C23 P1 111.8(8) . . ?
C24 C23 H23 106.4 . . ?
C28 C23 H23 106.4 . . ?
P1 C23 H23 106.4 . . ?
C23 C24 C25 114.4(12) . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26 112.4(11) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 108.3(11) . . ?
C27 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C26 C27 C28 115.4(11) . . ?
C26 C27 H27A 108.4 . . ?
C28 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 C23 109.6(11) . . ?
C27 C28 H28A 109.7 . . ?
C23 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C23 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C12 C8 C9 108.2(12) . . ?
C12 C8 Mo2 74.1(7) . . ?
C9 C8 Mo2 74.4(7) . . ?
C12 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Mo2 C8 H8 117.6 . . ?
C15 O4 C16 116.2(10) . . ?
C13 P1 C17 104.0(5) . . ?
C13 P1 C23 106.3(5) . . ?
C17 P1 C23 103.1(5) . . ?
C13 P1 Mo1 104.4(3) . . ?
C17 P1 Mo1 118.6(3) . . ?
C23 P1 Mo1 119.0(3) . . ?
C13 P1 Mo2 50.8(3) . . ?
C17 P1 Mo2 115.2(3) . . ?
C23 P1 Mo2 138.6(4) . . ?
Mo1 P1 Mo2 55.16(6) . . ?
C1 Mo1 C2 106.9(5) . . ?
C1 Mo1 C4 87.3(5) . . ?
C2 Mo1 C4 117.7(5) . . ?
C1 Mo1 C3 118.1(5) . . ?
C2 Mo1 C3 90.2(5) . . ?
C4 Mo1 C3 35.6(5) . . ?
C1 Mo1 C5 90.5(5) . . ?
C2 Mo1 C5 147.9(5) . . ?
C4 Mo1 C5 34.7(5) . . ?
C3 Mo1 C5 57.7(5) . . ?
C1 Mo1 C7 144.8(5) . . ?
C2 Mo1 C7 96.7(5) . . ?
C4 Mo1 C7 58.3(5) . . ?
C3 Mo1 C7 34.5(5) . . ?
C5 Mo1 C7 57.4(6) . . ?
C1 Mo1 C6 121.2(6) . . ?
C2 Mo1 C6 130.4(5) . . ?
C4 Mo1 C6 57.9(5) . . ?
C3 Mo1 C6 58.2(5) . . ?
C5 Mo1 C6 33.8(5) . . ?
C7 Mo1 C6 35.5(5) . . ?
C1 Mo1 P1 92.0(3) . . ?
C2 Mo1 P1 99.4(3) . . ?
C4 Mo1 P1 141.4(4) . . ?
C3 Mo1 P1 144.2(4) . . ?
C5 Mo1 P1 106.8(4) . . ?
C7 Mo1 P1 109.8(4) . . ?
C6 Mo1 P1 90.7(3) . . ?
C1 Mo1 Mo2 69.7(3) . . ?
C2 Mo1 Mo2 48.0(3) . . ?
C4 Mo1 Mo2 141.8(4) . . ?
C3 Mo1 Mo2 134.3(4) . . ?
C5 Mo1 Mo2 159.9(4) . . ?
C7 Mo1 Mo2 142.6(4) . . ?
C6 Mo1 Mo2 160.3(4) . . ?
P1 Mo1 Mo2 71.78(7) . . ?
C2 Mo2 C13 108.7(5) . . ?
C2 Mo2 C14 83.3(4) . . ?
C13 Mo2 C14 37.1(4) . . ?
C2 Mo2 C8 106.6(5) . . ?
C13 Mo2 C8 144.0(5) . . ?
C14 Mo2 C8 144.8(4) . . ?
C2 Mo2 C12 141.8(5) . . ?
C13 Mo2 C12 109.1(5) . . ?
C14 Mo2 C12 126.4(4) . . ?
C8 Mo2 C12 35.2(4) . . ?
C2 Mo2 C9 89.7(5) . . ?
C13 Mo2 C9 137.6(4) . . ?
C14 Mo2 C9 113.6(4) . . ?
C8 Mo2 C9 35.5(4) . . ?
C12 Mo2 C9 58.3(5) . . ?
C2 Mo2 C11 142.3(5) . . ?
C13 Mo2 C11 89.1(4) . . ?
C14 Mo2 C11 93.4(4) . . ?
C8 Mo2 C11 57.9(4) . . ?
C12 Mo2 C11 34.7(4) . . ?
C9 Mo2 C11 57.2(5) . . ?
C2 Mo2 C10 109.4(5) . . ?
C13 Mo2 C10 103.1(4) . . ?
C14 Mo2 C10 87.1(4) . . ?
C8 Mo2 C10 57.7(4) . . ?
C12 Mo2 C10 56.6(4) . . ?
C9 Mo2 C10 34.8(4) . . ?
C11 Mo2 C10 32.9(4) . . ?
C2 Mo2 Mo1 60.1(4) . . ?
C13 Mo2 Mo1 89.6(3) . . ?
C14 Mo2 Mo1 100.0(3) . . ?
C8 Mo2 Mo1 114.3(3) . . ?
C12 Mo2 Mo1 124.8(3) . . ?
C9 Mo2 Mo1 131.9(3) . . ?
C11 Mo2 Mo1 155.8(4) . . ?
C10 Mo2 Mo1 166.0(3) . . ?
C2 Mo2 C1 95.9(4) . . ?
C13 Mo2 C1 103.1(4) . . ?
C14 Mo2 C1 133.6(4) . . ?
C8 Mo2 C1 79.9(4) . . ?
C12 Mo2 C1 80.3(4) . . ?
C9 Mo2 C1 112.8(4) . . ?
C11 Mo2 C1 112.5(5) . . ?
C10 Mo2 C1 134.9(4) . . ?
Mo1 Mo2 C1 44.6(3) . . ?
C2 Mo2 P1 93.8(3) . . ?
C13 Mo2 P1 37.7(3) . . ?
C14 Mo2 P1 63.5(3) . . ?
C8 Mo2 P1 145.4(4) . . ?
C12 Mo2 P1 119.6(3) . . ?
C9 Mo2 P1 175.1(3) . . ?
C11 Mo2 P1 118.3(3) . . ?
C10 Mo2 P1 140.3(3) . . ?
Mo1 Mo2 P1 53.06(7) . . ?
C1 Mo2 P1 70.3(2) . . ?
 
_diffrn_measured_fraction_theta_max    0.974
_diffrn_reflns_theta_full              24.00
_diffrn_measured_fraction_theta_full   0.974
_refine_diff_density_max    1.002
_refine_diff_density_min   -1.127
_refine_diff_density_rms    0.158

#===END

data_compoundcis7
 
_audit_creation_date            2006-09-05T17:48:25-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.2
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category        FM
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety                'C30 H39 Mo2 O6 P1'
_chemical_formula_sum                   'C30 H39 Mo2 O6 P'
_chemical_formula_weight                718.46
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 1 21/n 1'
_symmetry_space_group_name_Hall         '-P 2yn'
_symmetry_Int_Tables_number             14
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                          10.021(2)
_cell_length_b                          14.848(3)
_cell_length_c                          19.166(4)
_cell_angle_alpha                       90
_cell_angle_beta                        94.815(4)
_cell_angle_gamma                       90
_cell_volume                            2841.7(10)
_cell_formula_units_Z                   4
_cell_measurement_temperature           100.0(1)
_cell_measurement_reflns_used           1489
_cell_measurement_theta_min             2.22
_cell_measurement_theta_max             25.99
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              plate
_exptl_crystal_colour                   orange
_exptl_crystal_size_max                 0.13
_exptl_crystal_size_mid                 0.11
_exptl_crystal_size_min                 0.06
_exptl_crystal_density_diffrn           1.679
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1464
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.982
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details		'BRUKER Sadabs'
_exptl_absorpt_correction_T_min         0.877
_exptl_absorpt_correction_T_max         0.943
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_ambient_temperature             100(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_source                'fine-focus sealed tube'
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromador         graphite
_diffrn_measurement_device_type         'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method              'omega scans'
_diffrn_radiation_probe                 x-ray
_diffrn_reflns_av_R_equivalents         0.1403
_diffrn_reflns_av_unetI/netI            0.1254
_diffrn_reflns_number                   26195
_diffrn_reflns_limit_h_min              -12
_diffrn_reflns_limit_h_max              12
_diffrn_reflns_limit_k_min              0
_diffrn_reflns_limit_k_max              17
_diffrn_reflns_limit_l_min              0
_diffrn_reflns_limit_l_max              23
_diffrn_reflns_theta_min                1.74
_diffrn_reflns_theta_max                25.35
_diffrn_reflns_theta_full               25.35
_diffrn_measured_fraction_theta_full
                                        1
_diffrn_measured_fraction_theta_max
                                        1
_reflns_number_total                    5420
_reflns_number_gt                       3070
_reflns_threshold_expression            >2sigma(I)
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection              'Brucker Smart'
_computing_cell_refinement              'Brucker Smart'
_computing_data_reduction               'Brucker Smart'
_computing_structure_solution           'DIRDIF (1999)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 1999)'
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.1190P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                5420
_refine_ls_number_parameters            358
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.1181
_refine_ls_R_factor_gt                  0.0729
_refine_ls_wR_factor_ref                0.2008
_refine_ls_wR_factor_gt                 0.1773
_refine_ls_goodness_of_fit_ref          0.939
_refine_ls_restrained_S_all             0.939
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.624
_refine_diff_density_min                -2.194
_refine_diff_density_rms                0.216
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_disorder_assembly
    _atom_site_disorder_group
Mo1 Mo 0.03548(7) 0.02360(6) 0.34740(4) 0.0194(2) Uani 1 1 d . . .
Mo2 Mo -0.10730(7) 0.18189(6) 0.28374(4) 0.0213(2) Uani 1 1 d . . .
P1 P 0.1331(2) 0.14991(17) 0.28950(12) 0.0195(5) Uani 1 1 d . . .
O1 O 0.1052(6) 0.1294(4) 0.4872(3) 0.0276(15) Uani 1 1 d . . .
O2 O -0.1355(7) 0.2336(5) 0.4381(3) 0.0347(17) Uani 1 1 d . . .
O3 O -0.1566(6) 0.0001(4) 0.3919(3) 0.0241(15) Uani 1 1 d . . .
O4 O -0.3786(6) 0.0123(5) 0.3707(3) 0.0276(15) Uani 1 1 d . . .
O5 O -0.0109(6) -0.0221(5) 0.1602(3) 0.0300(16) Uani 1 1 d . . .
O6 O -0.2266(6) 0.0156(4) 0.1491(3) 0.0265(15) Uani 1 1 d . . .
C1 C 0.0765(8) 0.0940(6) 0.4342(5) 0.024(2) Uani 1 1 d . . .
C2 C -0.1186(9) 0.2093(7) 0.3814(5) 0.028(2) Uani 1 1 d . . .
C3 C -0.1115(9) 0.0415(6) 0.2584(5) 0.024(2) Uani 1 1 d . . .
C4 C -0.2403(9) 0.0606(7) 0.2845(5) 0.024(2) Uani 1 1 d . . .
C5 C -0.2552(9) 0.0249(7) 0.3517(5) 0.026(2) Uani 1 1 d . . .
C6 C -0.3847(9) -0.0345(8) 0.4372(5) 0.039(3) Uani 1 1 d . . .
H6A H -0.333 -0.0889 0.4369 0.059 Uiso 1 1 calc R . .
H6B H -0.4762 -0.0491 0.4437 0.059 Uiso 1 1 calc R . .
H6C H -0.3491 0.0036 0.4747 0.059 Uiso 1 1 calc R . .
C7 C -0.1055(9) 0.0097(6) 0.1876(5) 0.023(2) Uani 1 1 d . . .
C8 C -0.2299(10) -0.0182(8) 0.0792(5) 0.037(3) Uani 1 1 d . . .
H8A H -0.1554 0.0056 0.0567 0.056 Uiso 1 1 calc R . .
H8B H -0.312 -0.0002 0.0535 0.056 Uiso 1 1 calc R . .
H8C H -0.2245 -0.0827 0.0803 0.056 Uiso 1 1 calc R . .
C9 C 0.0437(9) -0.1319(6) 0.3707(5) 0.024(2) Uani 1 1 d . . .
H9 H -0.0278 -0.1641 0.3861 0.029 Uiso 1 1 calc R . .
C10 C 0.0694(9) -0.1192(6) 0.3003(5) 0.026(2) Uani 1 1 d . . .
H10 H 0.0179 -0.1416 0.2615 0.032 Uiso 1 1 calc R . .
C11 C 0.1865(9) -0.0668(6) 0.2984(5) 0.024(2) Uani 1 1 d . . .
H11 H 0.2252 -0.0481 0.2584 0.028 Uiso 1 1 calc R . .
C12 C 0.2346(9) -0.0477(6) 0.3691(5) 0.027(2) Uani 1 1 d . . .
H12 H 0.3111 -0.0149 0.3833 0.032 Uiso 1 1 calc R . .
C13 C 0.1441(9) -0.0881(6) 0.4142(5) 0.026(2) Uani 1 1 d . . .
H13 H 0.1504 -0.0857 0.4629 0.032 Uiso 1 1 calc R . .
C14 C -0.2730(9) 0.2398(7) 0.2060(5) 0.030(2) Uani 1 1 d . . .
H14 H -0.348 0.2058 0.1913 0.036 Uiso 1 1 calc R . .
C15 C -0.2598(10) 0.2940(7) 0.2663(5) 0.031(2) Uani 1 1 d . . .
H15 H -0.3227 0.3003 0.299 0.037 Uiso 1 1 calc R . .
C16 C -0.1344(9) 0.3370(7) 0.2684(5) 0.029(2) Uani 1 1 d . . .
H16 H -0.1009 0.3785 0.3017 0.035 Uiso 1 1 calc R . .
C17 C -0.0692(10) 0.3058(6) 0.2112(4) 0.025(2) Uani 1 1 d . . .
H17 H 0.0166 0.3223 0.2011 0.03 Uiso 1 1 calc R . .
C18 C -0.1536(9) 0.2454(7) 0.1713(5) 0.030(2) Uani 1 1 d . . .
H18 H -0.1349 0.2154 0.1307 0.036 Uiso 1 1 calc R . .
C19 C 0.2110(8) 0.1237(6) 0.2070(4) 0.021(2) Uani 1 1 d . . .
H19 H 0.1682 0.068 0.1892 0.025 Uiso 1 1 calc R . .
C20 C 0.3625(8) 0.1023(6) 0.2180(4) 0.021(2) Uani 1 1 d . . .
H20A H 0.4109 0.1568 0.2321 0.025 Uiso 1 1 calc R . .
H20B H 0.3776 0.0587 0.2556 0.025 Uiso 1 1 calc R . .
C21 C 0.4169(9) 0.0651(7) 0.1524(5) 0.025(2) Uani 1 1 d . . .
H21A H 0.3753 0.0074 0.1409 0.031 Uiso 1 1 calc R . .
H21B H 0.5127 0.0556 0.161 0.031 Uiso 1 1 calc R . .
C22 C 0.3898(9) 0.1292(7) 0.0913(4) 0.026(2) Uani 1 1 d . . .
H22A H 0.417 0.1011 0.049 0.031 Uiso 1 1 calc R . .
H22B H 0.4429 0.1833 0.0998 0.031 Uiso 1 1 calc R . .
C23 C 0.2429(9) 0.1545(7) 0.0804(4) 0.026(2) Uani 1 1 d . . .
H23A H 0.1912 0.1018 0.0651 0.031 Uiso 1 1 calc R . .
H23B H 0.2311 0.1996 0.0437 0.031 Uiso 1 1 calc R . .
C24 C 0.1892(9) 0.1918(6) 0.1475(4) 0.024(2) Uani 1 1 d . . .
H24A H 0.235 0.2476 0.1607 0.029 Uiso 1 1 calc R . .
H24B H 0.0944 0.2047 0.1389 0.029 Uiso 1 1 calc R . .
C25 C 0.2562(9) 0.2279(6) 0.3369(5) 0.024(2) Uani 1 1 d . . .
H25 H 0.3012 0.2598 0.3007 0.028 Uiso 1 1 calc R . .
C26 C 0.3670(9) 0.1799(6) 0.3833(5) 0.024(2) Uani 1 1 d . . .
H26A H 0.4148 0.139 0.3548 0.029 Uiso 1 1 calc R . .
H26B H 0.3267 0.1446 0.4186 0.029 Uiso 1 1 calc R . .
C27 C 0.4664(9) 0.2479(7) 0.4194(5) 0.029(2) Uani 1 1 d . . .
H27A H 0.533 0.2161 0.4497 0.034 Uiso 1 1 calc R . .
H27B H 0.5123 0.28 0.3843 0.034 Uiso 1 1 calc R . .
C28 C 0.3930(10) 0.3138(7) 0.4618(5) 0.036(3) Uani 1 1 d . . .
H28A H 0.4566 0.3561 0.4843 0.044 Uiso 1 1 calc R . .
H28B H 0.3513 0.2815 0.4982 0.044 Uiso 1 1 calc R . .
C29 C 0.2866(9) 0.3653(7) 0.4174(5) 0.028(2) Uani 1 1 d . . .
H29A H 0.3286 0.4026 0.3839 0.034 Uiso 1 1 calc R . .
H29B H 0.2383 0.4044 0.447 0.034 Uiso 1 1 calc R . .
C30 C 0.1894(9) 0.3002(7) 0.3786(5) 0.026(2) Uani 1 1 d . . .
H30A H 0.1281 0.3343 0.3469 0.031 Uiso 1 1 calc R . .
H30B H 0.137 0.2709 0.4124 0.031 Uiso 1 1 calc R . .
H4 H -0.322(10) 0.054(7) 0.250(5) 0.03(3) Uiso 1 1 d . . .
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
Mo1 C1 1.978(10) . ?
Mo1 C3 2.174(9) . ?
Mo1 O3 2.197(6) . ?
Mo1 C12 2.266(9) . ?
Mo1 C11 2.283(9) . ?
Mo1 C13 2.311(9) . ?
Mo1 C10 2.341(9) . ?
Mo1 C9 2.352(9) . ?
Mo1 P1 2.427(3) . ?
Mo1 Mo2 2.9609(12) . ?
Mo2 C2 1.927(10) . ?
Mo2 C3 2.140(10) . ?
Mo2 C4 2.241(10) . ?
Mo2 C15 2.265(9) . ?
Mo2 C14 2.302(9) . ?
Mo2 C16 2.334(10) . ?
Mo2 C17 2.356(9) . ?
Mo2 C18 2.362(9) . ?
Mo2 P1 2.449(2) . ?
P1 C19 1.863(8) . ?
P1 C25 1.870(9) . ?
O1 C1 1.158(11) . ?
O2 C2 1.172(11) . ?
O3 C5 1.256(11) . ?
O4 C5 1.331(11) . ?
O4 C6 1.457(11) . ?
O5 C7 1.216(11) . ?
O6 C7 1.370(10) . ?
O6 C8 1.428(11) . ?
C3 C7 1.444(12) . ?
C3 C4 1.450(13) . ?
C4 C5 1.412(13) . ?
C4 H4 1.01(10) . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 C10 1.409(13) . ?
C9 C13 1.410(13) . ?
C9 H9 0.93 . ?
C10 C11 1.410(13) . ?
C10 H10 0.93 . ?
C11 C12 1.428(13) . ?
C11 H11 0.93 . ?
C12 C13 1.436(13) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
C14 C15 1.404(14) . ?
C14 C18 1.419(13) . ?
C14 H14 0.93 . ?
C15 C16 1.407(13) . ?
C15 H15 0.93 . ?
C16 C17 1.401(13) . ?
C16 H16 0.93 . ?
C17 C18 1.413(13) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 C24 1.526(12) . ?
C19 C20 1.548(12) . ?
C19 H19 0.98 . ?
C20 C21 1.516(12) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C22 1.516(13) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 C23 1.517(12) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 C24 1.538(12) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C30 1.526(12) . ?
C25 C26 1.538(12) . ?
C25 H25 0.98 . ?
C26 C27 1.541(12) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 C28 1.503(14) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 C29 1.515(13) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.521(12) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
 
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
C1 Mo1 C3 132.4(4) . . ?
C1 Mo1 O3 83.4(3) . . ?
C3 Mo1 O3 76.4(3) . . ?
C1 Mo1 C12 88.6(3) . . ?
C3 Mo1 C12 136.8(3) . . ?
O3 Mo1 C12 129.9(3) . . ?
C1 Mo1 C11 124.0(3) . . ?
C3 Mo1 C11 100.3(3) . . ?
O3 Mo1 C11 134.3(3) . . ?
C12 Mo1 C11 36.6(3) . . ?
C1 Mo1 C13 81.9(4) . . ?
C3 Mo1 C13 141.2(4) . . ?
O3 Mo1 C13 93.3(3) . . ?
C12 Mo1 C13 36.6(3) . . ?
C11 Mo1 C13 60.6(3) . . ?
C1 Mo1 C10 140.9(3) . . ?
C3 Mo1 C10 85.4(3) . . ?
O3 Mo1 C10 99.6(3) . . ?
C12 Mo1 C10 59.6(3) . . ?
C11 Mo1 C10 35.5(3) . . ?
C13 Mo1 C10 59.1(3) . . ?
C1 Mo1 C9 110.9(3) . . ?
C3 Mo1 C9 106.3(3) . . ?
O3 Mo1 C9 77.8(3) . . ?
C12 Mo1 C9 59.3(3) . . ?
C11 Mo1 C9 59.1(3) . . ?
C13 Mo1 C9 35.2(3) . . ?
C10 Mo1 C9 34.9(3) . . ?
C1 Mo1 P1 85.0(3) . . ?
C3 Mo1 P1 79.6(2) . . ?
O3 Mo1 P1 134.42(17) . . ?
C12 Mo1 P1 93.6(3) . . ?
C11 Mo1 P1 87.7(2) . . ?
C13 Mo1 P1 128.2(2) . . ?
C10 Mo1 P1 116.5(2) . . ?
C9 Mo1 P1 146.8(2) . . ?
C1 Mo1 Mo2 89.2(3) . . ?
C3 Mo1 Mo2 46.2(3) . . ?
O3 Mo1 Mo2 82.93(16) . . ?
C12 Mo1 Mo2 146.5(2) . . ?
C11 Mo1 Mo2 127.7(2) . . ?
C13 Mo1 Mo2 170.7(2) . . ?
C10 Mo1 Mo2 129.9(2) . . ?
C9 Mo1 Mo2 150.0(2) . . ?
P1 Mo1 Mo2 52.95(6) . . ?
C2 Mo2 C3 115.1(4) . . ?
C2 Mo2 C4 94.6(4) . . ?
C3 Mo2 C4 38.6(3) . . ?
C2 Mo2 C15 83.9(4) . . ?
C3 Mo2 C15 133.0(4) . . ?
C4 Mo2 C15 101.4(4) . . ?
C2 Mo2 C14 116.8(4) . . ?
C3 Mo2 C14 102.6(4) . . ?
C4 Mo2 C14 84.7(3) . . ?
C15 Mo2 C14 35.8(3) . . ?
C2 Mo2 C16 84.2(4) . . ?
C3 Mo2 C16 158.8(3) . . ?
C4 Mo2 C16 136.9(3) . . ?
C15 Mo2 C16 35.6(3) . . ?
C14 Mo2 C16 58.7(4) . . ?
C2 Mo2 C17 115.7(4) . . ?
C3 Mo2 C17 128.9(3) . . ?
C4 Mo2 C17 139.2(3) . . ?
C15 Mo2 C17 58.7(3) . . ?
C14 Mo2 C17 58.0(3) . . ?
C16 Mo2 C17 34.8(3) . . ?
C2 Mo2 C18 141.1(4) . . ?
C3 Mo2 C18 100.6(3) . . ?
C4 Mo2 C18 104.8(3) . . ?
C15 Mo2 C18 59.6(4) . . ?
C14 Mo2 C18 35.4(3) . . ?
C16 Mo2 C18 58.7(4) . . ?
C17 Mo2 C18 34.9(3) . . ?
C2 Mo2 P1 97.8(3) . . ?
C3 Mo2 P1 79.7(3) . . ?
C4 Mo2 P1 115.3(2) . . ?
C15 Mo2 P1 142.9(3) . . ?
C14 Mo2 P1 139.0(2) . . ?
C16 Mo2 P1 107.5(2) . . ?
C17 Mo2 P1 88.3(2) . . ?
C18 Mo2 P1 103.6(2) . . ?
C2 Mo2 Mo1 80.4(3) . . ?
C3 Mo2 Mo1 47.1(2) . . ?
C4 Mo2 Mo1 68.1(2) . . ?
C15 Mo2 Mo1 160.2(3) . . ?
C14 Mo2 Mo1 149.4(3) . . ?
C16 Mo2 Mo1 151.9(2) . . ?
C17 Mo2 Mo1 140.0(2) . . ?
C18 Mo2 Mo1 138.1(3) . . ?
P1 Mo2 Mo1 52.27(6) . . ?
C19 P1 C25 103.6(4) . . ?
C19 P1 Mo1 116.1(3) . . ?
C25 P1 Mo1 122.1(3) . . ?
C19 P1 Mo2 118.9(3) . . ?
C25 P1 Mo2 120.5(3) . . ?
Mo1 P1 Mo2 74.78(7) . . ?
C5 O3 Mo1 112.7(6) . . ?
C5 O4 C6 114.5(7) . . ?
C7 O6 C8 115.6(7) . . ?
O1 C1 Mo1 174.8(8) . . ?
O2 C2 Mo2 172.3(8) . . ?
C7 C3 C4 119.8(8) . . ?
C7 C3 Mo2 122.0(6) . . ?
C4 C3 Mo2 74.5(6) . . ?
C7 C3 Mo1 128.2(7) . . ?
C4 C3 Mo1 108.5(6) . . ?
Mo2 C3 Mo1 86.7(3) . . ?
C5 C4 C3 114.0(8) . . ?
C5 C4 Mo2 114.6(7) . . ?
C3 C4 Mo2 66.9(5) . . ?
C5 C4 H4 115(6) . . ?
C3 C4 H4 117(6) . . ?
Mo2 C4 H4 121(6) . . ?
O3 C5 O4 119.5(8) . . ?
O3 C5 C4 122.1(8) . . ?
O4 C5 C4 118.3(8) . . ?
O4 C6 H6A 109.5 . . ?
O4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O5 C7 O6 118.7(8) . . ?
O5 C7 C3 128.9(8) . . ?
O6 C7 C3 112.4(8) . . ?
O6 C8 H8A 109.5 . . ?
O6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C13 109.0(9) . . ?
C10 C9 Mo1 72.1(5) . . ?
C13 C9 Mo1 70.8(5) . . ?
C10 C9 H9 125.5 . . ?
C13 C9 H9 125.5 . . ?
Mo1 C9 H9 123.2 . . ?
C9 C10 C11 108.5(8) . . ?
C9 C10 Mo1 73.0(5) . . ?
C11 C10 Mo1 70.0(5) . . ?
C9 C10 H10 125.7 . . ?
C11 C10 H10 125.7 . . ?
Mo1 C10 H10 122.9 . . ?
C10 C11 C12 107.5(8) . . ?
C10 C11 Mo1 74.5(5) . . ?
C12 C11 Mo1 71.1(5) . . ?
C10 C11 H11 126.2 . . ?
C12 C11 H11 126.2 . . ?
Mo1 C11 H11 120 . . ?
C11 C12 C13 108.0(8) . . ?
C11 C12 Mo1 72.4(5) . . ?
C13 C12 Mo1 73.4(5) . . ?
C11 C12 H12 126 . . ?
C13 C12 H12 126 . . ?
Mo1 C12 H12 120.1 . . ?
C9 C13 C12 107.0(8) . . ?
C9 C13 Mo1 74.0(5) . . ?
C12 C13 Mo1 70.1(5) . . ?
C9 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
Mo1 C13 H13 121.2 . . ?
C15 C14 C18 109.1(9) . . ?
C15 C14 Mo2 70.7(5) . . ?
C18 C14 Mo2 74.6(5) . . ?
C15 C14 H14 125.4 . . ?
C18 C14 H14 125.4 . . ?
Mo2 C14 H14 121 . . ?
C14 C15 C16 107.8(9) . . ?
C14 C15 Mo2 73.5(5) . . ?
C16 C15 Mo2 74.9(6) . . ?
C14 C15 H15 126.1 . . ?
C16 C15 H15 126.1 . . ?
Mo2 C15 H15 117.5 . . ?
C17 C16 C15 107.5(9) . . ?
C17 C16 Mo2 73.5(5) . . ?
C15 C16 Mo2 69.5(5) . . ?
C17 C16 H16 126.2 . . ?
C15 C16 H16 126.2 . . ?
Mo2 C16 H16 122.5 . . ?
C16 C17 C18 109.6(9) . . ?
C16 C17 Mo2 71.8(5) . . ?
C18 C17 Mo2 72.8(5) . . ?
C16 C17 H17 125.2 . . ?
C18 C17 H17 125.2 . . ?
Mo2 C17 H17 121.9 . . ?
C17 C18 C14 105.8(9) . . ?
C17 C18 Mo2 72.3(5) . . ?
C14 C18 Mo2 70.0(5) . . ?
C17 C18 H18 127.1 . . ?
C14 C18 H18 127.1 . . ?
Mo2 C18 H18 122.4 . . ?
C24 C19 C20 108.4(7) . . ?
C24 C19 P1 116.9(6) . . ?
C20 C19 P1 113.7(5) . . ?
C24 C19 H19 105.6 . . ?
C20 C19 H19 105.6 . . ?
P1 C19 H19 105.6 . . ?
C21 C20 C19 112.2(7) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C22 111.0(8) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108 . . ?
C21 C22 C23 111.8(7) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 112.2(7) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C19 C24 C23 110.4(8) . . ?
C19 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C19 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C30 C25 C26 110.5(7) . . ?
C30 C25 P1 112.9(6) . . ?
C26 C25 P1 114.1(6) . . ?
C30 C25 H25 106.2 . . ?
C26 C25 H25 106.2 . . ?
P1 C25 H25 106.2 . . ?
C25 C26 C27 111.4(8) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108 . . ?
C28 C27 C26 110.0(7) . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 C29 112.2(8) . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 110.2(8) . . ?
C28 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C25 114.3(8) . . ?
C29 C30 H30A 108.7 . . ?
C25 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
C25 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?

#===END

data_compoundtrans7
 
_audit_creation_date                    2007-03-27T13:16:59-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
_audit_conform_dict_name                cif_core.dic
_audit_conform_dict_version             2.3
_audit_conform_dict_location            ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category                FM
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety                'C30 H39 Mo2 O6 P1'
_chemical_formula_sum                   'C30 H39 Mo2 O6 P'
_chemical_formula_weight                718.46
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 21/c'
_symmetry_space_group_name_Hall         '-P 2ybc'
_symmetry_Int_Tables_number             14
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
 
_cell_length_a                          11.1386(2)
_cell_length_b                          14.9749(3)
_cell_length_c                          19.9107(5)
_cell_angle_alpha                       90
_cell_angle_beta                        117.7950(10)
_cell_angle_gamma                       90
_cell_volume                            2937.91(11)
_cell_formula_units_Z                   4
_cell_measurement_temperature           100(2)
_cell_measurement_reflns_used           5495
_cell_measurement_theta_min             1.018
_cell_measurement_theta_max             25.350
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              neddle
_exptl_crystal_colour                   red
_exptl_crystal_size_max                 0.1
_exptl_crystal_size_mid                 0.07
_exptl_crystal_size_min                 0.05
_exptl_crystal_density_diffrn           1.624
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1464
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.95
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min         0.938
_exptl_absorpt_correction_T_max         1.064
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_ambient_temperature             100(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_source                'fine-focus sealed tube' 
_diffrn_radiation_monochromator         'horizontally mounted graphite crystal' 
_diffrn_measurement_device_type         'KappaCCD' 
_diffrn_measurement_device              '90 mm CCD camera on κ-goniostat'
_diffrn_measurement_method              'CCD' 
_diffrn_radiation_probe                 x-ray
_diffrn_reflns_av_R_equivalents         0.0411
_diffrn_reflns_av_unetI/netI            0.039
_diffrn_reflns_number                   28384
_diffrn_reflns_limit_h_min              -13
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min              -17
_diffrn_reflns_limit_k_max              0
_diffrn_reflns_limit_l_min              -23
_diffrn_reflns_limit_l_max              12
_diffrn_reflns_theta_min                2.07
_diffrn_reflns_theta_max                25.24
_diffrn_reflns_theta_full               25.24
_diffrn_measured_fraction_theta_full
                                        0.935
_diffrn_measured_fraction_theta_max
                                        0.935
_reflns_number_total                    4966
_reflns_number_gt                       3822
_reflns_threshold_expression            >2sigma(I)
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection        'Collect (Bruker AXS BV, 1997-2004)' 
_computing_cell_refinement        'HKL Scalepack (Otwinowski & Minor, 1997)' 
_computing_data_reduction         
;
 HKL Denzo and Scalepack (Otwinowski & Minor, 1997) 
;
_computing_structure_solution           'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 1999)'
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
        'calc w=1/[σ²(Fo²)+(0.0947P)²+12.6366P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                4966
_refine_ls_number_parameters            358
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0795
_refine_ls_R_factor_gt                  0.0527
_refine_ls_wR_factor_ref                0.1843
_refine_ls_wR_factor_gt                 0.1451
_refine_ls_goodness_of_fit_ref          1.164
_refine_ls_restrained_S_all             1.164
_refine_ls_shift/su_max                 0.009
_refine_ls_shift/su_mean                0.001
_refine_diff_density_max                0.904
_refine_diff_density_min                -2.05
_refine_diff_density_rms                0.401
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_disorder_assembly
    _atom_site_disorder_group
Mo1 Mo 0.75616(6) 0.75038(4) 0.44011(3) 0.0270(2) Uani 1 1 d . . .
Mo2 Mo 0.76671(6) 0.85191(4) 0.31730(3) 0.0274(2) Uani 1 1 d . . .
P1 P 0.86949(16) 0.70523(12) 0.36536(10) 0.0235(4) Uani 1 1 d . . .
O1 O 0.5638(6) 0.5847(4) 0.3980(4) 0.0538(16) Uani 1 1 d . . .
O2 O 1.0432(5) 0.9241(4) 0.4461(4) 0.0536(16) Uani 1 1 d . . .
O3 O 0.6841(5) 0.9588(3) 0.3651(3) 0.0341(12) Uani 1 1 d . . .
O4 O 0.5636(5) 0.9771(3) 0.4282(3) 0.0372(12) Uani 1 1 d . . .
O5 O 0.5071(6) 0.6898(5) 0.2180(4) 0.0581(17) Uani 1 1 d . . .
O6 O 0.3812(5) 0.7325(4) 0.2703(3) 0.0410(13) Uani 1 1 d . . .
C1 C 0.6359(8) 0.6471(6) 0.4120(5) 0.0406(19) Uani 1 1 d . . .
C2 C 0.9401(8) 0.8947(6) 0.4014(5) 0.0404(19) Uani 1 1 d . . .
C3 C 0.6050(7) 1.0682(5) 0.4425(5) 0.0416(19) Uani 1 1 d . . .
H3A H 0.7022 1.0712 0.4701 0.062 Uiso 1 1 calc R . .
H3B H 0.5668 1.0954 0.4718 0.062 Uiso 1 1 calc R . .
H3C H 0.574 1.0993 0.3951 0.062 Uiso 1 1 calc R . .
C4 C 0.6109(7) 0.9259(5) 0.3909(4) 0.0306(16) Uani 1 1 d . . .
C5 C 0.5697(7) 0.8352(5) 0.3806(4) 0.0318(16) Uani 1 1 d . . .
C6 C 0.6024(7) 0.7864(5) 0.3280(4) 0.0298(15) Uani 1 1 d . . .
C7 C 0.4979(7) 0.7310(5) 0.2693(5) 0.0380(18) Uani 1 1 d . . .
C8 C 0.2691(8) 0.6862(6) 0.2109(5) 0.053(2) Uani 1 1 d . . .
H8A H 0.221 0.7262 0.1691 0.079 Uiso 1 1 calc R . .
H8B H 0.2089 0.6654 0.2298 0.079 Uiso 1 1 calc R . .
H8C H 0.3023 0.6363 0.1942 0.079 Uiso 1 1 calc R . .
C9 C 0.9586(9) 0.7397(7) 0.5523(5) 0.054(3) Uani 1 1 d . . .
H9 H 1.0383 0.7224 0.5516 0.065 Uiso 1 1 calc R . .
C10 C 0.8678(11) 0.6832(7) 0.5572(5) 0.059(3) Uani 1 1 d . . .
H10 H 0.8758 0.6214 0.5615 0.071 Uiso 1 1 calc R . .
C11 C 0.7574(10) 0.7350(8) 0.5545(5) 0.060(3) Uani 1 1 d . . .
H11 H 0.6795 0.7135 0.5551 0.073 Uiso 1 1 calc R . .
C12 C 0.7899(11) 0.8230(9) 0.5509(5) 0.068(3) Uani 1 1 d . . .
H12 H 0.7376 0.8717 0.5503 0.082 Uiso 1 1 calc R . .
C13 C 0.9141(11) 0.8285(7) 0.5483(4) 0.061(3) Uani 1 1 d . . .
H13 H 0.9575 0.88 0.5448 0.073 Uiso 1 1 calc R . .
C14 C 0.8417(9) 0.8535(7) 0.2290(5) 0.051(2) Uani 1 1 d . . .
H14 H 0.9262 0.8297 0.2406 0.061 Uiso 1 1 calc R . .
C15 C 0.7152(9) 0.8052(8) 0.1990(5) 0.053(2) Uani 1 1 d . . .
H15 H 0.7024 0.7444 0.1886 0.063 Uiso 1 1 calc R . .
C16 C 0.6133(9) 0.8699(7) 0.1883(4) 0.053(3) Uani 1 1 d . . .
H16 H 0.5208 0.8592 0.1688 0.064 Uiso 1 1 calc R . .
C17 C 0.6782(9) 0.9517(6) 0.2124(5) 0.044(2) Uani 1 1 d . . .
H17 H 0.6338 1.0047 0.2113 0.053 Uiso 1 1 calc R . .
C18 C 0.8136(9) 0.9450(7) 0.2377(5) 0.053(2) Uani 1 1 d . . .
H18 H 0.8766 0.9911 0.2572 0.063 Uiso 1 1 calc R . .
C19 C 0.8070(7) 0.6041(4) 0.3035(4) 0.0243(14) Uani 1 1 d . . .
H19 H 0.7114 0.6167 0.269 0.029 Uiso 1 1 calc R . .
C20 C 0.8050(7) 0.5182(5) 0.3444(4) 0.0313(16) Uani 1 1 d . . .
H20A H 0.8972 0.4979 0.376 0.038 Uiso 1 1 calc R . .
H20B H 0.7639 0.5299 0.3771 0.038 Uiso 1 1 calc R . .
C21 C 0.7251(8) 0.4460(5) 0.2872(5) 0.0431(19) Uani 1 1 d . . .
H21A H 0.6315 0.4649 0.2579 0.052 Uiso 1 1 calc R . .
H21B H 0.7262 0.3916 0.314 0.052 Uiso 1 1 calc R . .
C22 C 0.7858(8) 0.4275(6) 0.2338(5) 0.045(2) Uani 1 1 d . . .
H22A H 0.7303 0.3839 0.1961 0.054 Uiso 1 1 calc R . .
H22B H 0.8761 0.4026 0.2626 0.054 Uiso 1 1 calc R . .
C23 C 0.7937(8) 0.5134(6) 0.1939(4) 0.042(2) Uani 1 1 d . . .
H23A H 0.8391 0.5009 0.1636 0.05 Uiso 1 1 calc R . .
H23B H 0.7026 0.5341 0.1601 0.05 Uiso 1 1 calc R . .
C24 C 0.8709(7) 0.5867(5) 0.2517(4) 0.0308(16) Uani 1 1 d . . .
H24A H 0.9647 0.5687 0.282 0.037 Uiso 1 1 calc R . .
H24B H 0.8697 0.6412 0.2251 0.037 Uiso 1 1 calc R . .
C25 C 1.0591(6) 0.6978(5) 0.4177(4) 0.0270(15) Uani 1 1 d . . .
H25 H 1.0868 0.7442 0.4568 0.032 Uiso 1 1 calc R . .
C26 C 1.1137(7) 0.6111(5) 0.4616(4) 0.0329(17) Uani 1 1 d . . .
H26A H 1.0956 0.5623 0.4262 0.04 Uiso 1 1 calc R . .
H26B H 1.0674 0.5985 0.4915 0.04 Uiso 1 1 calc R . .
C27 C 1.2666(7) 0.6177(6) 0.5142(5) 0.0413(19) Uani 1 1 d . . .
H27A H 1.2841 0.6637 0.552 0.05 Uiso 1 1 calc R . .
H27B H 1.2995 0.5614 0.5405 0.05 Uiso 1 1 calc R . .
C28 C 1.3425(7) 0.6399(6) 0.4695(5) 0.045(2) Uani 1 1 d . . .
H28A H 1.4382 0.6475 0.5044 0.054 Uiso 1 1 calc R . .
H28B H 1.3334 0.5907 0.4358 0.054 Uiso 1 1 calc R . .
C29 C 1.2887(7) 0.7235(6) 0.4239(5) 0.0413(19) Uani 1 1 d . . .
H29A H 1.3335 0.7327 0.3927 0.05 Uiso 1 1 calc R . .
H29B H 1.3103 0.774 0.4581 0.05 Uiso 1 1 calc R . .
C30 C 1.1347(7) 0.7202(6) 0.3726(4) 0.0384(18) Uani 1 1 d . . .
H30A H 1.1038 0.7775 0.3478 0.046 Uiso 1 1 calc R . .
H30B H 1.114 0.6754 0.3335 0.046 Uiso 1 1 calc R . .
H5 H 0.484(7) 0.826(4) 0.401(4) 0.023(17) Uiso 1 1 d . . .
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
Mo1 C1 1.949(9) . ?
Mo1 C6 2.154(7) . ?
Mo1 C5 2.244(7) . ?
Mo1 C11 2.283(8) . ?
Mo1 C10 2.300(8) . ?
Mo1 C9 2.324(8) . ?
Mo1 C12 2.328(8) . ?
Mo1 C13 2.360(8) . ?
Mo1 P1 2.4531(17) . ?
Mo1 Mo2 2.9278(8) . ?
Mo2 C2 1.982(8) . ?
Mo2 C6 2.174(7) . ?
Mo2 C15 2.260(8) . ?
Mo2 O3 2.264(5) . ?
Mo2 C14 2.271(8) . ?
Mo2 C18 2.345(8) . ?
Mo2 C16 2.345(8) . ?
Mo2 C17 2.376(8) . ?
Mo2 P1 2.4555(19) . ?
P1 C19 1.869(7) . ?
P1 C25 1.872(7) . ?
O1 C1 1.178(10) . ?
O2 C2 1.163(9) . ?
O3 C4 1.250(8) . ?
O4 C4 1.336(9) . ?
O4 C3 1.426(9) . ?
O5 C7 1.237(10) . ?
O6 C7 1.309(9) . ?
O6 C8 1.435(9) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 C5 1.418(11) . ?
C5 C6 1.455(10) . ?
C5 H5 1.21(7) . ?
C6 C7 1.463(10) . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 C10 1.357(14) . ?
C9 C13 1.409(14) . ?
C9 H9 0.93 . ?
C10 C11 1.435(14) . ?
C10 H10 0.93 . ?
C11 C12 1.377(15) . ?
C11 H11 0.93 . ?
C12 C13 1.410(15) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
C14 C18 1.434(13) . ?
C14 C15 1.443(14) . ?
C14 H14 0.93 . ?
C15 C16 1.431(13) . ?
C15 H15 0.93 . ?
C16 C17 1.388(13) . ?
C16 H16 0.93 . ?
C17 C18 1.353(12) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 C24 1.526(9) . ?
C19 C20 1.527(10) . ?
C19 H19 0.98 . ?
C20 C21 1.521(11) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C22 1.529(11) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 C23 1.536(12) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 C24 1.530(10) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.524(10) . ?
C25 C30 1.529(10) . ?
C25 H25 0.98 . ?
C26 C27 1.531(10) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 C28 1.522(11) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 C29 1.499(11) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.534(10) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
 
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
C1 Mo1 C6 78.0(3) . . ?
C1 Mo1 C5 87.4(3) . . ?
C6 Mo1 C5 38.6(3) . . ?
C1 Mo1 C11 83.7(4) . . ?
C6 Mo1 C11 133.7(3) . . ?
C5 Mo1 C11 99.0(3) . . ?
C1 Mo1 C10 85.3(4) . . ?
C6 Mo1 C10 162.3(3) . . ?
C5 Mo1 C10 135.5(3) . . ?
C11 Mo1 C10 36.5(4) . . ?
C1 Mo1 C9 116.8(4) . . ?
C6 Mo1 C9 163.6(3) . . ?
C5 Mo1 C9 142.3(3) . . ?
C11 Mo1 C9 58.9(3) . . ?
C10 Mo1 C9 34.1(3) . . ?
C1 Mo1 C12 115.4(4) . . ?
C6 Mo1 C12 124.3(3) . . ?
C5 Mo1 C12 86.4(3) . . ?
C11 Mo1 C12 34.7(4) . . ?
C10 Mo1 C12 58.1(4) . . ?
C9 Mo1 C12 57.7(3) . . ?
C1 Mo1 C13 140.8(3) . . ?
C6 Mo1 C13 135.7(3) . . ?
C5 Mo1 C13 108.3(4) . . ?
C11 Mo1 C13 58.9(4) . . ?
C10 Mo1 C13 58.1(4) . . ?
C9 Mo1 C13 35.0(3) . . ?
C12 Mo1 C13 35.0(4) . . ?
C1 Mo1 P1 95.0(2) . . ?
C6 Mo1 P1 79.99(19) . . ?
C5 Mo1 P1 116.6(2) . . ?
C11 Mo1 P1 144.3(3) . . ?
C10 Mo1 P1 107.8(3) . . ?
C9 Mo1 P1 91.2(2) . . ?
C12 Mo1 P1 143.4(3) . . ?
C13 Mo1 P1 108.4(3) . . ?
C1 Mo1 Mo2 117.5(2) . . ?
C6 Mo1 Mo2 47.71(19) . . ?
C5 Mo1 Mo2 69.70(19) . . ?
C11 Mo1 Mo2 154.4(3) . . ?
C10 Mo1 Mo2 149.3(3) . . ?
C9 Mo1 Mo2 116.1(3) . . ?
C12 Mo1 Mo2 119.8(3) . . ?
C13 Mo1 Mo2 101.7(2) . . ?
P1 Mo1 Mo2 53.42(4) . . ?
C2 Mo2 C6 126.6(3) . . ?
C2 Mo2 C15 130.9(3) . . ?
C6 Mo2 C15 98.4(3) . . ?
C2 Mo2 O3 81.0(3) . . ?
C6 Mo2 O3 75.6(2) . . ?
C15 Mo2 O3 134.5(3) . . ?
C2 Mo2 C14 94.9(3) . . ?
C6 Mo2 C14 135.4(3) . . ?
C15 Mo2 C14 37.1(3) . . ?
O3 Mo2 C14 133.3(3) . . ?
C2 Mo2 C18 86.7(3) . . ?
C6 Mo2 C18 142.9(3) . . ?
C15 Mo2 C18 60.5(4) . . ?
O3 Mo2 C18 97.2(3) . . ?
C14 Mo2 C18 36.1(3) . . ?
C2 Mo2 C16 144.5(4) . . ?
C6 Mo2 C16 86.7(3) . . ?
C15 Mo2 C16 36.2(3) . . ?
O3 Mo2 C16 98.5(3) . . ?
C14 Mo2 C16 59.6(3) . . ?
C18 Mo2 C16 58.0(3) . . ?
C2 Mo2 C17 112.4(3) . . ?
C6 Mo2 C17 110.3(3) . . ?
C15 Mo2 C17 58.6(3) . . ?
O3 Mo2 C17 80.9(2) . . ?
C14 Mo2 C17 57.6(3) . . ?
C18 Mo2 C17 33.3(3) . . ?
C16 Mo2 C17 34.2(3) . . ?
C2 Mo2 P1 82.3(2) . . ?
C6 Mo2 P1 79.6(2) . . ?
C15 Mo2 P1 88.6(3) . . ?
O3 Mo2 P1 132.49(13) . . ?
C14 Mo2 P1 92.2(2) . . ?
C18 Mo2 P1 125.8(2) . . ?
C16 Mo2 P1 119.9(3) . . ?
C17 Mo2 P1 146.3(2) . . ?
C2 Mo2 Mo1 82.2(2) . . ?
C6 Mo2 Mo1 47.15(19) . . ?
C15 Mo2 Mo1 128.3(3) . . ?
O3 Mo2 Mo1 80.44(13) . . ?
C14 Mo2 Mo1 145.5(2) . . ?
C18 Mo2 Mo1 168.9(2) . . ?
C16 Mo2 Mo1 133.0(3) . . ?
C17 Mo2 Mo1 154.0(2) . . ?
P1 Mo2 Mo1 53.35(4) . . ?
C19 P1 C25 107.2(3) . . ?
C19 P1 Mo1 118.9(2) . . ?
C25 P1 Mo1 116.4(2) . . ?
C19 P1 Mo2 120.4(2) . . ?
C25 P1 Mo2 118.1(2) . . ?
Mo1 P1 Mo2 73.23(5) . . ?
C4 O3 Mo2 111.4(5) . . ?
C4 O4 C3 119.0(6) . . ?
C7 O6 C8 117.9(7) . . ?
O1 C1 Mo1 177.2(7) . . ?
O2 C2 Mo2 174.1(7) . . ?
O4 C3 H3A 109.5 . . ?
O4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 O4 120.3(7) . . ?
O3 C4 C5 123.2(7) . . ?
O4 C4 C5 116.4(6) . . ?
C4 C5 C6 114.3(6) . . ?
C4 C5 Mo1 107.9(5) . . ?
C6 C5 Mo1 67.4(4) . . ?
C4 C5 H5 109(3) . . ?
C6 C5 H5 133(3) . . ?
Mo1 C5 H5 116(3) . . ?
C5 C6 C7 119.1(6) . . ?
C5 C6 Mo1 74.1(4) . . ?
C7 C6 Mo1 129.6(6) . . ?
C5 C6 Mo2 110.4(5) . . ?
C7 C6 Mo2 124.8(5) . . ?
Mo1 C6 Mo2 85.1(2) . . ?
O5 C7 O6 119.1(7) . . ?
O5 C7 C6 126.9(7) . . ?
O6 C7 C6 113.8(7) . . ?
O6 C8 H8A 109.5 . . ?
O6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C13 109.7(9) . . ?
C10 C9 Mo1 72.0(5) . . ?
C13 C9 Mo1 73.9(5) . . ?
C10 C9 H9 125.1 . . ?
C13 C9 H9 125.1 . . ?
Mo1 C9 H9 120.7 . . ?
C9 C10 C11 108.4(9) . . ?
C9 C10 Mo1 73.9(5) . . ?
C11 C10 Mo1 71.1(5) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 H10 125.8 . . ?
Mo1 C10 H10 120.9 . . ?
C12 C11 C10 106.1(9) . . ?
C12 C11 Mo1 74.4(5) . . ?
C10 C11 Mo1 72.4(5) . . ?
C12 C11 H11 126.9 . . ?
C10 C11 H11 126.9 . . ?
Mo1 C11 H11 118.4 . . ?
C11 C12 C13 110.1(9) . . ?
C11 C12 Mo1 70.9(5) . . ?
C13 C12 Mo1 73.7(5) . . ?
C11 C12 H12 124.9 . . ?
C13 C12 H12 124.9 . . ?
Mo1 C12 H12 122 . . ?
C12 C13 C9 105.6(9) . . ?
C12 C13 Mo1 71.2(5) . . ?
C9 C13 Mo1 71.1(5) . . ?
C12 C13 H13 127.2 . . ?
C9 C13 H13 127.2 . . ?
Mo1 C13 H13 122.3 . . ?
C18 C14 C15 107.7(8) . . ?
C18 C14 Mo2 74.7(5) . . ?
C15 C14 Mo2 71.0(5) . . ?
C18 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
Mo2 C14 H14 119.9 . . ?
C16 C15 C14 106.0(9) . . ?
C16 C15 Mo2 75.1(5) . . ?
C14 C15 Mo2 71.8(5) . . ?
C16 C15 H15 127 . . ?
C14 C15 H15 127 . . ?
Mo2 C15 H15 118.2 . . ?
C17 C16 C15 107.3(8) . . ?
C17 C16 Mo2 74.1(5) . . ?
C15 C16 Mo2 68.7(4) . . ?
C17 C16 H16 126.4 . . ?
C15 C16 H16 126.4 . . ?
Mo2 C16 H16 122.5 . . ?
C18 C17 C16 112.0(8) . . ?
C18 C17 Mo2 72.1(5) . . ?
C16 C17 Mo2 71.7(5) . . ?
C18 C17 H17 124 . . ?
C16 C17 H17 124 . . ?
Mo2 C17 H17 123.8 . . ?
C17 C18 C14 107.1(9) . . ?
C17 C18 Mo2 74.6(5) . . ?
C14 C18 Mo2 69.1(4) . . ?
C17 C18 H18 126.5 . . ?
C14 C18 H18 126.5 . . ?
Mo2 C18 H18 121.5 . . ?
C24 C19 C20 110.1(6) . . ?
C24 C19 P1 115.9(5) . . ?
C20 C19 P1 115.1(5) . . ?
C24 C19 H19 104.8 . . ?
C20 C19 H19 104.8 . . ?
P1 C19 H19 104.8 . . ?
C21 C20 C19 110.4(6) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 110.8(6) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 111.0(7) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108 . . ?
C24 C23 C22 111.1(6) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108 . . ?
C19 C24 C23 110.8(6) . . ?
C19 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C30 110.0(6) . . ?
C26 C25 P1 114.5(5) . . ?
C30 C25 P1 116.6(5) . . ?
C26 C25 H25 104.8 . . ?
C30 C25 H25 104.8 . . ?
P1 C25 H25 104.8 . . ?
C25 C26 C27 110.9(6) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 111.0(7) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108 . . ?
C29 C28 C27 111.3(7) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108 . . ?
C28 C29 C30 112.5(6) . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C25 C30 C29 111.6(6) . . ?
C25 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C25 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108 . . ?
 
#===END

 
data_compoundtrans8
 
_audit_creation_date            2006-09-01T11:02:50-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.2
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category        FM
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety                'C30 H39 Mo2 O6 P1'
_chemical_formula_sum                   'C30 H39 Mo2 O6 P'
_chemical_formula_weight                718.46
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 1 21/n 1'
_symmetry_space_group_name_Hall         '-P 2yn'
_symmetry_Int_Tables_number             14
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                          9.7517(4)
_cell_length_b                          16.2182(6)
_cell_length_c                          18.3839(6)
_cell_angle_alpha                       90
_cell_angle_beta                        91.547(2)
_cell_angle_gamma                       90
_cell_volume                            2906.45(19)
_cell_formula_units_Z                   4
_cell_measurement_temperature           100.0(1)
_cell_measurement_reflns_used           5942
_cell_measurement_theta_min             2.215
_cell_measurement_theta_max             27.11
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              needle
_exptl_crystal_colour                   brown
_exptl_crystal_size_max                 0.24
_exptl_crystal_size_mid                 0.06
_exptl_crystal_size_min                 0.04
_exptl_crystal_density_diffrn           1.642
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1464
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.96
_exptl_absorpt_correction_type          none
_exptl_absorpt_process_details		'BRUKER Sadabs'
_exptl_absorpt_correction_T_min         0.8023
_exptl_absorpt_correction_T_max         0.9626
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_ambient_temperature             100.0(1)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_source                'fine-focus sealed tube'
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromador         graphite
_diffrn_measurement_device              'four-circle diffractometer' 
_diffrn_measurement_device_type         'BRUKER APPEX-II CCD'
_diffrn_measurement_method              'omega/phi scans'
_diffrn_radiation_probe                 x-ray
_diffrn_reflns_av_R_equivalents         0.0523
_diffrn_reflns_av_unetI/netI            0.0472
_diffrn_reflns_number                   28943
_diffrn_reflns_limit_h_min              -12
_diffrn_reflns_limit_h_max              12
_diffrn_reflns_limit_k_min              0
_diffrn_reflns_limit_k_max              20
_diffrn_reflns_limit_l_min              0
_diffrn_reflns_limit_l_max              23
_diffrn_reflns_theta_min                1.67
_diffrn_reflns_theta_max                26.73
_diffrn_reflns_theta_full               26.73
_diffrn_measured_fraction_theta_full
                                        1
_diffrn_measured_fraction_theta_max
                                        1
_reflns_number_total                    6396
_reflns_number_gt                       4532
_reflns_threshold_expression            >2sigma(I)
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection              'BRUKER APEX'
_computing_cell_refinement              'BRUKER APEX'
_computing_data_reduction               'Bruker Smart'
_computing_structure_solution           'DIRDIF (1999)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 1999)'
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0312P)²+0.2262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                6396
_refine_ls_number_parameters            358
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0598
_refine_ls_R_factor_gt                  0.036
_refine_ls_wR_factor_ref                0.0728
_refine_ls_wR_factor_gt                 0.0678
_refine_ls_goodness_of_fit_ref          1.042
_refine_ls_restrained_S_all             1.042
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.999
_refine_diff_density_min                -0.442
_refine_diff_density_rms                0.098
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_disorder_assembly
    _atom_site_disorder_group
Mo1 Mo 0.21171(3) 0.733279(17) -0.004574(14) 0.01353(8) Uani 1 1 d . . .
Mo2 Mo 0.07517(3) 0.758731(17) 0.130292(14) 0.01568(8) Uani 1 1 d . . .
P1 P 0.31903(8) 0.75419(5) 0.11305(4) 0.01219(17) Uani 1 1 d . . .
O1 O 0.1486(2) 0.92287(14) -0.00835(13) 0.0247(6) Uani 1 1 d . . .
O2 O 0.1361(3) 0.60951(16) 0.23213(14) 0.0374(7) Uani 1 1 d . . .
O3 O 0.1940(2) 0.60032(13) 0.03155(12) 0.0210(5) Uani 1 1 d . . .
O4 O 0.0502(3) 0.51427(14) 0.08802(12) 0.0285(6) Uani 1 1 d . . .
O5 O -0.2405(2) 0.73800(18) 0.00028(14) 0.0402(7) Uani 1 1 d . . .
O6 O -0.0987(2) 0.82326(15) -0.05538(12) 0.0268(6) Uani 1 1 d . . .
C1 C 0.1727(3) 0.8536(2) -0.00431(17) 0.0178(7) Uani 1 1 d . . .
C2 C 0.1161(4) 0.6641(2) 0.19222(19) 0.0256(8) Uani 1 1 d . . .
C3 C -0.0210(4) 0.6510(2) 0.06620(18) 0.0218(8) Uani 1 1 d . . .
C4 C 0.0013(3) 0.7214(2) 0.02033(17) 0.0204(7) Uani 1 1 d . . .
C5 C 0.0813(4) 0.5879(2) 0.06137(17) 0.0205(8) Uani 1 1 d . . .
C6 C 0.1603(4) 0.4535(2) 0.0877(2) 0.0321(9) Uani 1 1 d . . .
H6A H 0.1881 0.4445 0.0386 0.048 Uiso 1 1 calc R . .
H6B H 0.1283 0.4026 0.1077 0.048 Uiso 1 1 calc R . .
H6C H 0.237 0.4734 0.1164 0.048 Uiso 1 1 calc R . .
C7 C -0.1239(3) 0.7598(2) -0.01048(17) 0.0215(7) Uani 1 1 d . . .
C8 C -0.2197(4) 0.8643(2) -0.0851(2) 0.0346(9) Uani 1 1 d . . .
H8A H -0.2726 0.826 -0.1142 0.052 Uiso 1 1 calc R . .
H8B H -0.1925 0.9098 -0.1147 0.052 Uiso 1 1 calc R . .
H8C H -0.2741 0.8841 -0.046 0.052 Uiso 1 1 calc R . .
C9 C 0.2126(4) 0.7579(3) -0.12669(17) 0.0322(9) Uani 1 1 d . . .
H9 H 0.1407 0.7877 -0.1481 0.039 Uiso 1 1 calc R . .
C10 C 0.3382(4) 0.7906(2) -0.09730(17) 0.0207(7) Uani 1 1 d . . .
H10 H 0.3617 0.8462 -0.0953 0.025 Uiso 1 1 calc R . .
C11 C 0.4198(3) 0.7256(2) -0.07210(17) 0.0208(7) Uani 1 1 d . . .
H11 H 0.5079 0.7297 -0.0517 0.025 Uiso 1 1 calc R . .
C12 C 0.3459(4) 0.6538(2) -0.08297(19) 0.0290(9) Uani 1 1 d . . .
H12 H 0.3756 0.6013 -0.0697 0.035 Uiso 1 1 calc R . .
C13 C 0.2186(4) 0.6722(2) -0.11716(19) 0.0366(10) Uani 1 1 d . . .
H13 H 0.1509 0.6344 -0.1309 0.044 Uiso 1 1 calc R . .
C14 C 0.0641(4) 0.8512(2) 0.2260(2) 0.0321(9) Uani 1 1 d . . .
H14 H 0.1319 0.8512 0.2626 0.039 Uiso 1 1 calc R . .
C15 C 0.0650(4) 0.8980(2) 0.1606(2) 0.0310(9) Uani 1 1 d . . .
H15 H 0.1338 0.9339 0.1466 0.037 Uiso 1 1 calc R . .
C16 C -0.0551(4) 0.8803(2) 0.1213(2) 0.0289(9) Uani 1 1 d . . .
H16 H -0.0808 0.9029 0.0764 0.035 Uiso 1 1 calc R . .
C17 C -0.1319(4) 0.8224(2) 0.1607(2) 0.0322(9) Uani 1 1 d . . .
H17 H -0.216 0.7999 0.1463 0.039 Uiso 1 1 calc R . .
C18 C -0.0579(4) 0.8050(3) 0.2254(2) 0.0354(10) Uani 1 1 d . . .
H18 H -0.085 0.7691 0.2617 0.043 Uiso 1 1 calc R . .
C19 C 0.4421(4) 0.83997(19) 0.13328(17) 0.0194(7) Uani 1 1 d . . .
H19 H 0.5312 0.812 0.1364 0.023 Uiso 1 1 calc R . .
C20 C 0.4304(3) 0.8796(2) 0.20771(17) 0.0199(7) Uani 1 1 d . . .
H20A H 0.3434 0.9083 0.2099 0.024 Uiso 1 1 calc R . .
H20B H 0.4312 0.8368 0.2446 0.024 Uiso 1 1 calc R . .
C21 C 0.5459(4) 0.9398(2) 0.22448(17) 0.0250(8) Uani 1 1 d . . .
H21A H 0.5257 0.9694 0.2688 0.03 Uiso 1 1 calc R . .
H21B H 0.63 0.9091 0.2333 0.03 Uiso 1 1 calc R . .
C22 C 0.5681(4) 1.0007(2) 0.16527(18) 0.0276(8) Uani 1 1 d . . .
H22A H 0.6521 1.0308 0.1759 0.033 Uiso 1 1 calc R . .
H22B H 0.4931 1.04 0.1643 0.033 Uiso 1 1 calc R . .
C23 C 0.5774(3) 0.96121(19) 0.09109(17) 0.0188(7) Uani 1 1 d . . .
H23A H 0.5771 1.0041 0.0543 0.023 Uiso 1 1 calc R . .
H23B H 0.6636 0.9317 0.0885 0.023 Uiso 1 1 calc R . .
C24 C 0.4607(4) 0.9023(2) 0.07484(18) 0.0273(9) Uani 1 1 d . . .
H24A H 0.3765 0.9336 0.0683 0.033 Uiso 1 1 calc R . .
H24B H 0.4777 0.874 0.0295 0.033 Uiso 1 1 calc R . .
C25 C 0.4168(3) 0.66384(18) 0.14927(17) 0.0172(7) Uani 1 1 d . . .
H25 H 0.3527 0.6173 0.1458 0.021 Uiso 1 1 calc R . .
C26 C 0.4614(4) 0.6682(2) 0.22969(17) 0.0226(8) Uani 1 1 d . . .
H26A H 0.5309 0.7105 0.2364 0.027 Uiso 1 1 calc R . .
H26B H 0.3835 0.6829 0.2587 0.027 Uiso 1 1 calc R . .
C27 C 0.5189(4) 0.5851(2) 0.2549(2) 0.0337(10) Uani 1 1 d . . .
H27A H 0.5502 0.5893 0.3053 0.04 Uiso 1 1 calc R . .
H27B H 0.4468 0.544 0.2521 0.04 Uiso 1 1 calc R . .
C28 C 0.6374(4) 0.5579(2) 0.2086(2) 0.0376(10) Uani 1 1 d . . .
H28A H 0.7143 0.5951 0.2167 0.045 Uiso 1 1 calc R . .
H28B H 0.6665 0.5031 0.2234 0.045 Uiso 1 1 calc R . .
C29 C 0.5981(4) 0.5571(2) 0.1288(2) 0.0307(9) Uani 1 1 d . . .
H29A H 0.5315 0.5137 0.1195 0.037 Uiso 1 1 calc R . .
H29B H 0.6786 0.5449 0.1008 0.037 Uiso 1 1 calc R . .
C30 C 0.5374(3) 0.6393(2) 0.10328(19) 0.0243(8) Uani 1 1 d . . .
H30A H 0.6075 0.6817 0.1066 0.029 Uiso 1 1 calc R . .
H30B H 0.5072 0.6347 0.0527 0.029 Uiso 1 1 calc R . .
H3 H -0.104(3) 0.6366(19) 0.0854(17) 0.021(9) Uiso 1 1 d . . .
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
Mo1 C1 1.988(3) . ?
Mo1 C4 2.123(3) . ?
Mo1 O3 2.264(2) . ?
Mo1 C9 2.280(3) . ?
Mo1 C13 2.297(3) . ?
Mo1 C10 2.325(3) . ?
Mo1 C12 2.357(3) . ?
Mo1 P1 2.4008(8) . ?
Mo1 C11 2.411(3) . ?
Mo1 Mo2 2.8755(4) . ?
Mo2 C2 1.946(4) . ?
Mo2 C4 2.212(3) . ?
Mo2 C3 2.294(3) . ?
Mo2 C14 2.317(3) . ?
Mo2 C15 2.328(3) . ?
Mo2 C18 2.329(3) . ?
Mo2 C17 2.348(3) . ?
Mo2 C16 2.349(3) . ?
Mo2 P1 2.4087(8) . ?
P1 C25 1.861(3) . ?
P1 C19 1.868(3) . ?
O1 C1 1.150(4) . ?
O2 C2 1.163(4) . ?
O3 C5 1.258(4) . ?
O4 C5 1.329(4) . ?
O4 C6 1.458(4) . ?
O5 C7 1.213(4) . ?
O6 C7 1.345(4) . ?
O6 C8 1.448(4) . ?
C3 C5 1.434(5) . ?
C3 C4 1.439(5) . ?
C3 H3 0.92(3) . ?
C4 C7 1.470(5) . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 C13 1.402(5) . ?
C9 C10 1.428(5) . ?
C9 H9 0.93 . ?
C10 C11 1.393(5) . ?
C10 H10 0.93 . ?
C11 C12 1.382(5) . ?
C11 H11 0.93 . ?
C12 C13 1.408(5) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
C14 C18 1.406(5) . ?
C14 C15 1.422(5) . ?
C14 H14 0.93 . ?
C15 C16 1.390(5) . ?
C15 H15 0.93 . ?
C16 C17 1.413(5) . ?
C16 H16 0.93 . ?
C17 C18 1.403(5) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 C24 1.490(4) . ?
C19 C20 1.519(4) . ?
C19 H19 0.98 . ?
C20 C21 1.516(4) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C22 1.489(4) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 C23 1.511(4) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 C24 1.509(4) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C30 1.521(4) . ?
C25 C26 1.532(4) . ?
C25 H25 0.98 . ?
C26 C27 1.527(4) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 C28 1.519(5) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 C29 1.508(5) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.526(4) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
 
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
C1 Mo1 C4 84.42(13) . . ?
C1 Mo1 O3 156.64(11) . . ?
C4 Mo1 O3 76.61(11) . . ?
C1 Mo1 C9 80.59(13) . . ?
C4 Mo1 C9 104.93(13) . . ?
O3 Mo1 C9 117.24(12) . . ?
C1 Mo1 C13 115.83(14) . . ?
C4 Mo1 C13 101.94(13) . . ?
O3 Mo1 C13 81.82(12) . . ?
C9 Mo1 C13 35.66(13) . . ?
C1 Mo1 C10 73.41(12) . . ?
C4 Mo1 C10 136.84(12) . . ?
O3 Mo1 C10 129.94(10) . . ?
C9 Mo1 C10 36.10(12) . . ?
C13 Mo1 C10 58.87(12) . . ?
C1 Mo1 C12 130.38(13) . . ?
C4 Mo1 C12 129.63(12) . . ?
O3 Mo1 C12 72.91(10) . . ?
C9 Mo1 C12 58.44(13) . . ?
C13 Mo1 C12 35.20(13) . . ?
C10 Mo1 C12 57.05(12) . . ?
C1 Mo1 P1 86.44(9) . . ?
C4 Mo1 P1 102.65(9) . . ?
O3 Mo1 P1 84.56(6) . . ?
C9 Mo1 P1 148.08(10) . . ?
C13 Mo1 P1 148.19(11) . . ?
C10 Mo1 P1 112.14(9) . . ?
C12 Mo1 P1 113.11(10) . . ?
C1 Mo1 C11 102.46(12) . . ?
C4 Mo1 C11 159.76(12) . . ?
O3 Mo1 C11 99.99(10) . . ?
C9 Mo1 C11 58.43(12) . . ?
C13 Mo1 C11 57.88(12) . . ?
C10 Mo1 C11 34.16(11) . . ?
C12 Mo1 C11 33.67(11) . . ?
P1 Mo1 C11 96.81(8) . . ?
C1 Mo1 Mo2 76.35(9) . . ?
C4 Mo1 Mo2 49.79(8) . . ?
O3 Mo1 Mo2 80.98(6) . . ?
C9 Mo1 Mo2 146.92(10) . . ?
C13 Mo1 Mo2 149.78(9) . . ?
C10 Mo1 Mo2 147.35(8) . . ?
C12 Mo1 Mo2 152.07(9) . . ?
P1 Mo1 Mo2 53.41(2) . . ?
C11 Mo1 Mo2 150.14(8) . . ?
C2 Mo2 C4 112.03(13) . . ?
C2 Mo2 C3 76.95(13) . . ?
C4 Mo2 C3 37.19(12) . . ?
C2 Mo2 C14 94.56(15) . . ?
C4 Mo2 C14 148.28(13) . . ?
C3 Mo2 C14 148.93(13) . . ?
C2 Mo2 C15 129.38(14) . . ?
C4 Mo2 C15 117.98(13) . . ?
C3 Mo2 C15 147.36(13) . . ?
C14 Mo2 C15 35.65(13) . . ?
C2 Mo2 C18 85.68(15) . . ?
C4 Mo2 C18 126.85(13) . . ?
C3 Mo2 C18 113.74(14) . . ?
C14 Mo2 C18 35.23(13) . . ?
C15 Mo2 C18 58.67(14) . . ?
C2 Mo2 C17 111.81(14) . . ?
C4 Mo2 C17 94.41(13) . . ?
C3 Mo2 C17 96.59(13) . . ?
C14 Mo2 C17 58.46(13) . . ?
C15 Mo2 C17 58.30(13) . . ?
C18 Mo2 C17 34.90(12) . . ?
C2 Mo2 C16 143.64(14) . . ?
C4 Mo2 C16 90.18(13) . . ?
C3 Mo2 C16 112.96(13) . . ?
C14 Mo2 C16 58.27(13) . . ?
C15 Mo2 C16 34.57(12) . . ?
C18 Mo2 C16 58.08(13) . . ?
C17 Mo2 C16 35.01(12) . . ?
C2 Mo2 P1 82.27(11) . . ?
C4 Mo2 P1 99.77(9) . . ?
C3 Mo2 P1 107.50(9) . . ?
C14 Mo2 P1 100.72(10) . . ?
C15 Mo2 P1 96.29(10) . . ?
C18 Mo2 P1 132.89(11) . . ?
C17 Mo2 P1 154.55(10) . . ?
C16 Mo2 P1 123.40(9) . . ?
C2 Mo2 Mo1 107.39(11) . . ?
C4 Mo2 Mo1 47.13(9) . . ?
C3 Mo2 Mo1 68.91(9) . . ?
C14 Mo2 Mo1 141.25(10) . . ?
C15 Mo2 Mo1 111.65(10) . . ?
C18 Mo2 Mo1 166.81(10) . . ?
C17 Mo2 Mo1 133.57(9) . . ?
C16 Mo2 Mo1 108.77(9) . . ?
P1 Mo2 Mo1 53.15(2) . . ?
C25 P1 C19 101.25(15) . . ?
C25 P1 Mo1 114.68(10) . . ?
C19 P1 Mo1 123.13(10) . . ?
C25 P1 Mo2 118.34(10) . . ?
C19 P1 Mo2 125.61(11) . . ?
Mo1 P1 Mo2 73.44(2) . . ?
C5 O3 Mo1 110.8(2) . . ?
C5 O4 C6 115.5(3) . . ?
C7 O6 C8 115.0(3) . . ?
O1 C1 Mo1 176.1(3) . . ?
O2 C2 Mo2 176.2(3) . . ?
C5 C3 C4 114.4(3) . . ?
C5 C3 Mo2 107.4(2) . . ?
C4 C3 Mo2 68.33(18) . . ?
C5 C3 H3 118(2) . . ?
C4 C3 H3 125(2) . . ?
Mo2 C3 H3 110(2) . . ?
C3 C4 C7 115.1(3) . . ?
C3 C4 Mo1 111.2(2) . . ?
C7 C4 Mo1 132.5(2) . . ?
C3 C4 Mo2 74.48(18) . . ?
C7 C4 Mo2 118.8(2) . . ?
Mo1 C4 Mo2 83.07(11) . . ?
O3 C5 O4 121.0(3) . . ?
O3 C5 C3 122.1(3) . . ?
O4 C5 C3 116.9(3) . . ?
O4 C6 H6A 109.5 . . ?
O4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O5 C7 O6 120.7(3) . . ?
O5 C7 C4 125.9(3) . . ?
O6 C7 C4 113.4(3) . . ?
O6 C8 H8A 109.5 . . ?
O6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C10 106.8(3) . . ?
C13 C9 Mo1 72.8(2) . . ?
C10 C9 Mo1 73.65(18) . . ?
C13 C9 H9 126.6 . . ?
C10 C9 H9 126.6 . . ?
Mo1 C9 H9 118.9 . . ?
C11 C10 C9 108.7(3) . . ?
C11 C10 Mo1 76.30(18) . . ?
C9 C10 Mo1 70.25(18) . . ?
C11 C10 H10 125.6 . . ?
C9 C10 H10 125.6 . . ?
Mo1 C10 H10 119.6 . . ?
C12 C11 C10 107.4(3) . . ?
C12 C11 Mo1 71.01(19) . . ?
C10 C11 Mo1 69.54(18) . . ?
C12 C11 H11 126.3 . . ?
C10 C11 H11 126.3 . . ?
Mo1 C11 H11 124.7 . . ?
C11 C12 C13 109.7(3) . . ?
C11 C12 Mo1 75.32(19) . . ?
C13 C12 Mo1 70.1(2) . . ?
C11 C12 H12 125.2 . . ?
C13 C12 H12 125.2 . . ?
Mo1 C12 H12 121 . . ?
C9 C13 C12 107.4(3) . . ?
C9 C13 Mo1 71.52(19) . . ?
C12 C13 Mo1 74.7(2) . . ?
C9 C13 H13 126.3 . . ?
C12 C13 H13 126.3 . . ?
Mo1 C13 H13 119.4 . . ?
C18 C14 C15 107.6(3) . . ?
C18 C14 Mo2 72.9(2) . . ?
C15 C14 Mo2 72.61(19) . . ?
C18 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
Mo2 C14 H14 120.2 . . ?
C16 C15 C14 107.8(4) . . ?
C16 C15 Mo2 73.5(2) . . ?
C14 C15 Mo2 71.7(2) . . ?
C16 C15 H15 126.1 . . ?
C14 C15 H15 126.1 . . ?
Mo2 C15 H15 120.4 . . ?
C15 C16 C17 108.7(3) . . ?
C15 C16 Mo2 71.9(2) . . ?
C17 C16 Mo2 72.5(2) . . ?
C15 C16 H16 125.6 . . ?
C17 C16 H16 125.6 . . ?
Mo2 C16 H16 121.7 . . ?
C18 C17 C16 107.5(3) . . ?
C18 C17 Mo2 71.8(2) . . ?
C16 C17 Mo2 72.5(2) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
Mo2 C17 H17 121.2 . . ?
C17 C18 C14 108.4(4) . . ?
C17 C18 Mo2 73.3(2) . . ?
C14 C18 Mo2 71.9(2) . . ?
C17 C18 H18 125.8 . . ?
C14 C18 H18 125.8 . . ?
Mo2 C18 H18 120.7 . . ?
C24 C19 C20 112.1(3) . . ?
C24 C19 P1 116.9(2) . . ?
C20 C19 P1 115.5(2) . . ?
C24 C19 H19 103.3 . . ?
C20 C19 H19 103.3 . . ?
P1 C19 H19 103.3 . . ?
C21 C20 C19 112.5(3) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 113.6(3) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 C23 113.1(3) . . ?
C21 C22 H22A 109 . . ?
C23 C22 H22A 109 . . ?
C21 C22 H22B 109 . . ?
C23 C22 H22B 109 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C22 112.5(3) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C19 C24 C23 113.1(3) . . ?
C19 C24 H24A 109 . . ?
C23 C24 H24A 109 . . ?
C19 C24 H24B 109 . . ?
C23 C24 H24B 109 . . ?
H24A C24 H24B 107.8 . . ?
C30 C25 C26 110.2(3) . . ?
C30 C25 P1 113.8(2) . . ?
C26 C25 P1 116.0(2) . . ?
C30 C25 H25 105.3 . . ?
C26 C25 H25 105.3 . . ?
P1 C25 H25 105.3 . . ?
C27 C26 C25 110.1(3) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 111.4(3) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108 . . ?
C29 C28 C27 111.7(3) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 112.2(3) . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C25 C30 C29 110.9(3) . . ?
C25 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C25 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108 . . ?
 






