 
data_95src294
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C48 H49 B F15 Mo'
_chemical_formula_weight          1017.62
 
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'
 'B'  'B'   0.0013   0.0007
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 '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
_symmetry_space_group_name_hall  '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    9.891(3)
_cell_length_b                    10.667(3)
_cell_length_c                    22.197(6)
_cell_angle_alpha                 101.544(13)
_cell_angle_beta                  91.41(2)
_cell_angle_gamma                 99.83(2)
_cell_volume                      2256.7(11)
_cell_formula_units_Z             2
_cell_measurement_temperature     140(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        unk
_exptl_crystal_colour             unk
_exptl_crystal_size_max           0.28
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.498
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1038
_exptl_absorpt_coefficient_mu     0.387
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8995
_exptl_absorpt_correction_T_max   0.9624
_exptl_absorpt_process_details    'SORTAV (R.H>Blessing, 1995, 1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       140(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
 'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'
_diffrn_reflns_number             6744
_diffrn_reflns_av_R_equivalents   0.0672
_diffrn_reflns_av_sigmaI/netI     0.0672
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          1.88
_diffrn_reflns_theta_max          24.97
_reflns_number_total              6744
_reflns_number_gt                 5793
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material   SHELXL97
 
_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 > 2σ(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)+(0.1000P)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     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5793
_refine_ls_number_parameters      601
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0791
_refine_ls_R_factor_gt            0.0535
_refine_ls_wR_factor_ref          0.1331
_refine_ls_wR_factor_gt           0.1381
_refine_ls_goodness_of_fit_ref    0.914
_refine_ls_restrained_S_all       0.914
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Mo1 Mo 0.0000 0.0000 0.0000 0.024 Uiso 1 2 d S . .
Mo2 Mo 0.0000 0.5000 0.5000 0.016 Uiso 1 2 d S . .
F32 F 0.4427 0.8838 0.3405 0.054 Uiso 1 1 d . . .
F33 F 0.3484 1.0919 0.3996 0.056 Uiso 1 1 d . . .
F34 F 0.4291 1.3266 0.3724 0.046 Uiso 1 1 d . . .
F35 F 0.6082 1.3534 0.2825 0.053 Uiso 1 1 d . . .
F36 F 0.7011 1.1480 0.2213 0.051 Uiso 1 1 d . . .
F38 F 0.4153 0.8285 0.1331 0.048 Uiso 1 1 d . . .
F39 F 0.2110 0.6244 0.1020 0.064 Uiso 1 1 d . . .
F40 F 0.1769 0.4348 0.1678 0.059 Uiso 1 1 d . . .
F41 F 0.3474 0.4560 0.2683 0.055 Uiso 1 1 d . . .
F42 F 0.5547 0.6563 0.3001 0.044 Uiso 1 1 d . . .
F44 F 0.8119 1.0101 0.3494 0.039 Uiso 1 1 d . . .
F45 F 1.0511 0.9474 0.3777 0.050 Uiso 1 1 d . . .
F46 F 1.1433 0.7457 0.3052 0.061 Uiso 1 1 d . . .
F47 F 0.9848 0.6028 0.2047 0.049 Uiso 1 1 d . . .
F48 F 0.7430 0.6574 0.1766 0.038 Uiso 1 1 d . . .
B1 B 0.6243 0.8769 0.2346 0.031 Uiso 1 1 d . . .
C1 C 0.1676 0.0623 0.0786 0.024 Uiso 1 1 d . . .
C2 C 0.1845 -0.0616 0.0435 0.027 Uiso 1 1 d . . .
C3 C 0.2029 -0.0820 -0.0207 0.036 Uiso 1 1 d . . .
C4 C 0.2012 0.0226 -0.0498 0.034 Uiso 1 1 d . . .
C5 C 0.1875 0.1492 -0.0159 0.029 Uiso 1 1 d . . .
C6 C 0.1679 0.1631 0.0480 0.028 Uiso 1 1 d . . .
C7 C 0.1601 0.0853 0.1489 0.024 Uiso 1 1 d . . .
C8 C 0.0934 -0.0332 0.1728 0.036 Uiso 1 1 d . . .
C9 C 0.3089 0.1356 0.1775 0.037 Uiso 1 1 d . . .
C10 C 0.2340 -0.2151 -0.0538 0.053 Uiso 1 1 d . . .
C11 C 0.3913 -0.1882 -0.0638 0.083 Uiso 1 1 d . . .
C12 C 0.1537 -0.2744 -0.1138 0.061 Uiso 1 1 d . . .
C13 C 0.2033 0.2628 -0.0480 0.043 Uiso 1 1 d . . .
C14 C 0.3524 0.3361 -0.0359 0.059 Uiso 1 1 d . . .
C15 C 0.1063 0.3594 -0.0283 0.055 Uiso 1 1 d . . .
C16 C 0.1044 0.3353 0.5190 0.021 Uiso 1 1 d . . .
C17 C -0.0355 0.3084 0.5328 0.020 Uiso 1 1 d . . .
C18 C -0.1451 0.3036 0.4892 0.023 Uiso 1 1 d . . .
C19 C -0.1101 0.3222 0.4300 0.021 Uiso 1 1 d . . .
C20 C 0.0266 0.3477 0.4141 0.021 Uiso 1 1 d . . .
C21 C 0.1327 0.3526 0.4590 0.027 Uiso 1 1 d . . .
C22 C 0.2168 0.3283 0.5656 0.021 Uiso 1 1 d . . .
C23 C 0.3463 0.4322 0.5670 0.035 Uiso 1 1 d . . .
C24 C 0.2531 0.1935 0.5526 0.027 Uiso 1 1 d . . .
C25 C -0.2939 0.2678 0.5032 0.022 Uiso 1 1 d . . .
C26 C -0.3351 0.1187 0.4889 0.043 Uiso 1 1 d . . .
C27 C -0.3249 0.3171 0.5698 0.036 Uiso 1 1 d . . .
C28 C 0.0642 0.3624 0.3488 0.024 Uiso 1 1 d . . .
C29 C -0.0311 0.4245 0.3156 0.041 Uiso 1 1 d . . .
C30 C 0.0755 0.2294 0.3108 0.038 Uiso 1 1 d . . .
C31 C 0.5757 1.0034 0.2761 0.025 Uiso 1 1 d . . .
C32 C 0.4861 0.9991 0.3232 0.033 Uiso 1 1 d . . .
C33 C 0.4356 1.1028 0.3549 0.036 Uiso 1 1 d . . .
C34 C 0.4782 1.2239 0.3414 0.028 Uiso 1 1 d . . .
C35 C 0.5671 1.2363 0.2969 0.033 Uiso 1 1 d . . .
C36 C 0.6135 1.1250 0.2648 0.034 Uiso 1 1 d . . .
C37 C 0.4972 0.7532 0.2191 0.025 Uiso 1 1 d . . .
C38 C 0.4034 0.7363 0.1687 0.031 Uiso 1 1 d . . .
C39 C 0.2992 0.6340 0.1510 0.039 Uiso 1 1 d . . .
C40 C 0.2800 0.5371 0.1832 0.039 Uiso 1 1 d . . .
C41 C 0.3664 0.5491 0.2346 0.035 Uiso 1 1 d . . .
C42 C 0.4702 0.6547 0.2504 0.030 Uiso 1 1 d . . .
C43 C 0.7637 0.8379 0.2610 0.023 Uiso 1 1 d . . .
C44 C 0.8484 0.9059 0.3112 0.029 Uiso 1 1 d . . .
C45 C 0.9756 0.8780 0.3276 0.033 Uiso 1 1 d . . .
C46 C 1.0204 0.7762 0.2915 0.038 Uiso 1 1 d . . .
C47 C 0.9393 0.7008 0.2407 0.034 Uiso 1 1 d . . .
C48 C 0.8170 0.7350 0.2278 0.031 Uiso 1 1 d . . .
H1 H 0.6467 0.9006 0.1941 0.037 Uiso 1 1 d . . .
H2 H 0.1834 -0.1321 0.0638 0.032 Uiso 1 1 d . . .
H4 H 0.2093 0.0097 -0.0931 0.041 Uiso 1 1 d . . .
H6 H 0.1545 0.2450 0.0708 0.033 Uiso 1 1 d . . .
H7 H 0.1055 0.1558 0.1618 0.028 Uiso 1 1 d . . .
H8A H 0.0903 -0.0099 0.2178 0.054 Uiso 1 1 d . . .
H8B H 0.1472 -0.1028 0.1620 0.054 Uiso 1 1 d . . .
H8C H -0.0003 -0.0634 0.1541 0.054 Uiso 1 1 d . . .
H9A H 0.3479 0.2148 0.1633 0.055 Uiso 1 1 d . . .
H9B H 0.3652 0.0689 0.1646 0.055 Uiso 1 1 d . . .
H9C H 0.3077 0.1551 0.2225 0.055 Uiso 1 1 d . . .
H10 H 0.2168 -0.2774 -0.0254 0.064 Uiso 1 1 d . . .
H11A H 0.4418 -0.1430 -0.0248 0.125 Uiso 1 1 d . . .
H11B H 0.4083 -0.1339 -0.0946 0.125 Uiso 1 1 d . . .
H11C H 0.4224 -0.2709 -0.0784 0.125 Uiso 1 1 d . . .
H12A H 0.1915 -0.3496 -0.1347 0.092 Uiso 1 1 d . . .
H12B H 0.1597 -0.2098 -0.1399 0.092 Uiso 1 1 d . . .
H12C H 0.0572 -0.3025 -0.1061 0.092 Uiso 1 1 d . . .
H13 H 0.1863 0.2276 -0.0933 0.051 Uiso 1 1 d . . .
H14A H 0.4152 0.2764 -0.0505 0.089 Uiso 1 1 d . . .
H14B H 0.3714 0.3708 0.0085 0.089 Uiso 1 1 d . . .
H14C H 0.3655 0.4079 -0.0579 0.089 Uiso 1 1 d . . .
H15A H 0.0108 0.3131 -0.0346 0.082 Uiso 1 1 d . . .
H15B H 0.1196 0.4263 -0.0531 0.082 Uiso 1 1 d . . .
H15C H 0.1264 0.4003 0.0154 0.082 Uiso 1 1 d . . .
H17 H -0.0568 0.2931 0.5725 0.024 Uiso 1 1 d . . .
H19 H -0.1817 0.3173 0.3998 0.025 Uiso 1 1 d . . .
H21 H 0.2256 0.3679 0.4483 0.032 Uiso 1 1 d . . .
H22 H 0.1793 0.3431 0.6075 0.025 Uiso 1 1 d . . .
H23A H 0.3943 0.4107 0.5292 0.053 Uiso 1 1 d . . .
H23B H 0.4073 0.4345 0.6029 0.053 Uiso 1 1 d . . .
H23C H 0.3197 0.5175 0.5698 0.053 Uiso 1 1 d . . .
H24A H 0.3256 0.1894 0.5827 0.041 Uiso 1 1 d . . .
H24B H 0.2857 0.1749 0.5109 0.041 Uiso 1 1 d . . .
H24C H 0.1715 0.1292 0.5557 0.041 Uiso 1 1 d . . .
H25 H -0.3520 0.3036 0.4756 0.026 Uiso 1 1 d . . .
H26A H -0.4322 0.0944 0.4967 0.065 Uiso 1 1 d . . .
H26B H -0.2784 0.0822 0.5154 0.065 Uiso 1 1 d . . .
H26C H -0.3210 0.0844 0.4456 0.065 Uiso 1 1 d . . .
H27A H -0.4225 0.2881 0.5752 0.054 Uiso 1 1 d . . .
H27B H -0.3035 0.4123 0.5797 0.054 Uiso 1 1 d . . .
H27C H -0.2688 0.2825 0.5973 0.054 Uiso 1 1 d . . .
H28 H 0.1574 0.4182 0.3525 0.028 Uiso 1 1 d . . .
H29A H 0.0062 0.4376 0.2763 0.062 Uiso 1 1 d . . .
H29B H -0.0404 0.5086 0.3410 0.062 Uiso 1 1 d . . .
H29C H -0.1215 0.3678 0.3077 0.062 Uiso 1 1 d . . .
H30A H 0.1331 0.1871 0.3341 0.057 Uiso 1 1 d . . .
H30B H 0.1170 0.2397 0.2720 0.057 Uiso 1 1 d . . .
H30C H -0.0164 0.1757 0.3019 0.057 Uiso 1 1 d . . .
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C6 2.2593 2 ?
Mo1 C6 2.2593 . ?
Mo1 C1 2.2915 . ?
Mo1 C1 2.2915 2 ?
Mo1 C2 2.2959 2 ?
Mo1 C2 2.2959 . ?
Mo1 C4 2.3003 2 ?
Mo1 C4 2.3003 . ?
Mo1 C5 2.3122 2 ?
Mo1 C5 2.3122 . ?
Mo1 C3 2.3426 2 ?
Mo1 C3 2.3426 . ?
Mo2 C17 2.2789 . ?
Mo2 C17 2.2789 2_566 ?
Mo2 C21 2.2834 2_566 ?
Mo2 C21 2.2834 . ?
Mo2 C16 2.2859 . ?
Mo2 C16 2.2859 2_566 ?
Mo2 C19 2.2868 2_566 ?
Mo2 C19 2.2868 . ?
Mo2 C18 2.2938 . ?
Mo2 C18 2.2938 2_566 ?
Mo2 C20 2.2967 . ?
Mo2 C20 2.2967 2_566 ?
F32 C32 1.3643 . ?
F33 C33 1.3401 . ?
F34 C34 1.3438 . ?
F35 C35 1.3493 . ?
F36 C36 1.3441 . ?
F38 C38 1.3717 . ?
F39 C39 1.3538 . ?
F40 C40 1.3421 . ?
F41 C41 1.3497 . ?
F42 C42 1.3631 . ?
F44 C44 1.3637 . ?
F45 C45 1.3354 . ?
F46 C46 1.3537 . ?
F47 C47 1.3334 . ?
F48 C48 1.3741 . ?
B1 C31 1.6267 . ?
B1 C37 1.6342 . ?
B1 C43 1.6344 . ?
B1 H1 1.0014 . ?
C1 C6 1.3816 . ?
C1 C2 1.4323 . ?
C1 C7 1.5360 . ?
C2 C3 1.4189 . ?
C2 H2 0.9496 . ?
C3 C4 1.3988 . ?
C3 C10 1.5469 . ?
C4 C5 1.4384 . ?
C4 H4 0.9507 . ?
C5 C6 1.4179 . ?
C5 C13 1.5122 . ?
C6 H6 0.9502 . ?
C7 C8 1.5216 . ?
C7 C9 1.5508 . ?
C7 H7 0.9996 . ?
C8 H8A 0.9824 . ?
C8 H8B 0.9807 . ?
C8 H8C 0.9801 . ?
C9 H9A 0.9814 . ?
C9 H9B 0.9797 . ?
C9 H9C 0.9795 . ?
C10 C12 1.4980 . ?
C10 C11 1.5628 . ?
C10 H10 1.0012 . ?
C11 H11A 0.9802 . ?
C11 H11B 0.9808 . ?
C11 H11C 0.9803 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9806 . ?
C12 H12C 0.9803 . ?
C13 C15 1.5334 . ?
C13 C14 1.5366 . ?
C13 H13 0.9997 . ?
C14 H14A 0.9792 . ?
C14 H14B 0.9822 . ?
C14 H14C 0.9802 . ?
C15 H15A 0.9810 . ?
C15 H15B 0.9789 . ?
C15 H15C 0.9810 . ?
C16 C21 1.4090 . ?
C16 C17 1.4182 . ?
C16 C22 1.5212 . ?
C17 C18 1.4227 . ?
C17 H17 0.9500 . ?
C18 C19 1.4104 . ?
C18 C25 1.5122 . ?
C19 C20 1.4011 . ?
C19 H19 0.9506 . ?
C20 C21 1.4164 . ?
C20 C28 1.5367 . ?
C21 H21 0.9500 . ?
C22 C24 1.5150 . ?
C22 C23 1.5393 . ?
C22 H22 1.0029 . ?
C23 H23A 0.9807 . ?
C23 H23B 0.9814 . ?
C23 H23C 0.9803 . ?
C24 H24A 0.9805 . ?
C24 H24B 0.9814 . ?
C24 H24C 0.9794 . ?
C25 C27 1.5239 . ?
C25 C26 1.5384 . ?
C25 H25 1.0013 . ?
C26 H26A 0.9802 . ?
C26 H26B 0.9809 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9801 . ?
C27 H27B 0.9795 . ?
C27 H27C 0.9799 . ?
C28 C29 1.4983 . ?
C28 C30 1.5220 . ?
C28 H28 1.0001 . ?
C29 H29A 0.9817 . ?
C29 H29B 0.9795 . ?
C29 H29C 0.9804 . ?
C30 H30A 0.9810 . ?
C30 H30B 0.9809 . ?
C30 H30C 0.9806 . ?
C31 C36 1.3618 . ?
C31 C32 1.3898 . ?
C32 C33 1.3648 . ?
C33 C34 1.3825 . ?
C34 C35 1.3497 . ?
C35 C36 1.4112 . ?
C37 C42 1.3651 . ?
C37 C38 1.3985 . ?
C38 C39 1.3535 . ?
C39 C40 1.3604 . ?
C40 C41 1.3801 . ?
C41 C42 1.3694 . ?
C43 C44 1.3758 . ?
C43 C48 1.3852 . ?
C44 C45 1.3974 . ?
C45 C46 1.3606 . ?
C46 C47 1.3907 . ?
C47 C48 1.3616 . ?
 
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
C6 Mo1 C6 180.0 2 . ?
C6 Mo1 C1 144.7 2 . ?
C6 Mo1 C1 35.3 . . ?
C6 Mo1 C1 35.3 2 2 ?
C6 Mo1 C1 144.7 . 2 ?
C1 Mo1 C1 180.0 . 2 ?
C6 Mo1 C2 64.0 2 2 ?
C6 Mo1 C2 116.0 . 2 ?
C1 Mo1 C2 143.6 . 2 ?
C1 Mo1 C2 36.4 2 2 ?
C6 Mo1 C2 116.0 2 . ?
C6 Mo1 C2 64.0 . . ?
C1 Mo1 C2 36.4 . . ?
C1 Mo1 C2 143.6 2 . ?
C2 Mo1 C2 180.0 2 . ?
C6 Mo1 C4 64.8 2 2 ?
C6 Mo1 C4 115.2 . 2 ?
C1 Mo1 C4 103.8 . 2 ?
C1 Mo1 C4 76.2 2 2 ?
C2 Mo1 C4 63.4 2 2 ?
C2 Mo1 C4 116.6 . 2 ?
C6 Mo1 C4 115.2 2 . ?
C6 Mo1 C4 64.8 . . ?
C1 Mo1 C4 76.2 . . ?
C1 Mo1 C4 103.8 2 . ?
C2 Mo1 C4 116.6 2 . ?
C2 Mo1 C4 63.4 . . ?
C4 Mo1 C4 180.0 2 . ?
C6 Mo1 C5 36.1 2 2 ?
C6 Mo1 C5 143.9 . 2 ?
C1 Mo1 C5 115.5 . 2 ?
C1 Mo1 C5 64.5 2 2 ?
C2 Mo1 C5 75.5 2 2 ?
C2 Mo1 C5 104.5 . 2 ?
C4 Mo1 C5 36.3 2 2 ?
C4 Mo1 C5 143.7 . 2 ?
C6 Mo1 C5 143.9 2 . ?
C6 Mo1 C5 36.1 . . ?
C1 Mo1 C5 64.5 . . ?
C1 Mo1 C5 115.5 2 . ?
C2 Mo1 C5 104.5 2 . ?
C2 Mo1 C5 75.5 . . ?
C4 Mo1 C5 143.7 2 . ?
C4 Mo1 C5 36.3 . . ?
C5 Mo1 C5 180.0 2 . ?
C6 Mo1 C3 75.9 2 2 ?
C6 Mo1 C3 104.1 . 2 ?
C1 Mo1 C3 114.9 . 2 ?
C1 Mo1 C3 65.1 2 2 ?
C2 Mo1 C3 35.6 2 2 ?
C2 Mo1 C3 144.4 . 2 ?
C4 Mo1 C3 35.1 2 2 ?
C4 Mo1 C3 144.9 . 2 ?
C5 Mo1 C3 64.3 2 2 ?
C5 Mo1 C3 115.7 . 2 ?
C6 Mo1 C3 104.1 2 . ?
C6 Mo1 C3 75.9 . . ?
C1 Mo1 C3 65.1 . . ?
C1 Mo1 C3 114.9 2 . ?
C2 Mo1 C3 144.4 2 . ?
C2 Mo1 C3 35.6 . . ?
C4 Mo1 C3 144.9 2 . ?
C4 Mo1 C3 35.1 . . ?
C5 Mo1 C3 115.7 2 . ?
C5 Mo1 C3 64.3 . . ?
C3 Mo1 C3 180.0 2 . ?
C17 Mo2 C17 180.0 . 2_566 ?
C17 Mo2 C21 116.0 . 2_566 ?
C17 Mo2 C21 64.0 2_566 2_566 ?
C17 Mo2 C21 64.0 . . ?
C17 Mo2 C21 116.0 2_566 . ?
C21 Mo2 C21 180.0 2_566 . ?
C17 Mo2 C16 36.2 . . ?
C17 Mo2 C16 143.8 2_566 . ?
C21 Mo2 C16 144.1 2_566 . ?
C21 Mo2 C16 35.9 . . ?
C17 Mo2 C16 143.8 . 2_566 ?
C17 Mo2 C16 36.2 2_566 2_566 ?
C21 Mo2 C16 35.9 2_566 2_566 ?
C21 Mo2 C16 144.1 . 2_566 ?
C16 Mo2 C16 180.0 . 2_566 ?
C17 Mo2 C19 116.0 . 2_566 ?
C17 Mo2 C19 64.0 2_566 2_566 ?
C21 Mo2 C19 64.0 2_566 2_566 ?
C21 Mo2 C19 116.0 . 2_566 ?
C16 Mo2 C19 103.5 . 2_566 ?
C16 Mo2 C19 76.5 2_566 2_566 ?
C17 Mo2 C19 64.0 . . ?
C17 Mo2 C19 116.0 2_566 . ?
C21 Mo2 C19 116.0 2_566 . ?
C21 Mo2 C19 64.0 . . ?
C16 Mo2 C19 76.5 . . ?
C16 Mo2 C19 103.5 2_566 . ?
C19 Mo2 C19 180.0 2_566 . ?
C17 Mo2 C18 36.3 . . ?
C17 Mo2 C18 143.7 2_566 . ?
C21 Mo2 C18 103.6 2_566 . ?
C21 Mo2 C18 76.4 . . ?
C16 Mo2 C18 65.8 . . ?
C16 Mo2 C18 114.2 2_566 . ?
C19 Mo2 C18 144.1 2_566 . ?
C19 Mo2 C18 35.9 . . ?
C17 Mo2 C18 143.7 . 2_566 ?
C17 Mo2 C18 36.3 2_566 2_566 ?
C21 Mo2 C18 76.4 2_566 2_566 ?
C21 Mo2 C18 103.6 . 2_566 ?
C16 Mo2 C18 114.2 . 2_566 ?
C16 Mo2 C18 65.8 2_566 2_566 ?
C19 Mo2 C18 35.9 2_566 2_566 ?
C19 Mo2 C18 144.1 . 2_566 ?
C18 Mo2 C18 180.0 . 2_566 ?
C17 Mo2 C20 76.0 . . ?
C17 Mo2 C20 104.0 2_566 . ?
C21 Mo2 C20 144.0 2_566 . ?
C21 Mo2 C20 36.0 . . ?
C16 Mo2 C20 65.2 . . ?
C16 Mo2 C20 114.8 2_566 . ?
C19 Mo2 C20 144.4 2_566 . ?
C19 Mo2 C20 35.6 . . ?
C18 Mo2 C20 64.9 . . ?
C18 Mo2 C20 115.1 2_566 . ?
C17 Mo2 C20 104.0 . 2_566 ?
C17 Mo2 C20 76.0 2_566 2_566 ?
C21 Mo2 C20 36.0 2_566 2_566 ?
C21 Mo2 C20 144.0 . 2_566 ?
C16 Mo2 C20 114.8 . 2_566 ?
C16 Mo2 C20 65.2 2_566 2_566 ?
C19 Mo2 C20 35.6 2_566 2_566 ?
C19 Mo2 C20 144.4 . 2_566 ?
C18 Mo2 C20 115.1 . 2_566 ?
C18 Mo2 C20 64.9 2_566 2_566 ?
C20 Mo2 C20 180.0 . 2_566 ?
C31 B1 C37 111.0 . . ?
C31 B1 C43 115.4 . . ?
C37 B1 C43 112.2 . . ?
C31 B1 H1 105.8 . . ?
C37 B1 H1 105.8 . . ?
C43 B1 H1 105.9 . . ?
C6 C1 C2 118.1 . . ?
C6 C1 C7 120.8 . . ?
C2 C1 C7 121.0 . . ?
C6 C1 Mo1 71.1 . . ?
C2 C1 Mo1 72.0 . . ?
C7 C1 Mo1 131.8 . . ?
C3 C2 C1 121.9 . . ?
C3 C2 Mo1 74.0 . . ?
C1 C2 Mo1 71.6 . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.0 . . ?
Mo1 C2 H2 127.5 . . ?
C4 C3 C2 118.0 . . ?
C4 C3 C10 123.4 . . ?
C2 C3 C10 118.4 . . ?
C4 C3 Mo1 70.8 . . ?
C2 C3 Mo1 70.4 . . ?
C10 C3 Mo1 133.8 . . ?
C3 C4 C5 121.7 . . ?
C3 C4 Mo1 74.1 . . ?
C5 C4 Mo1 72.3 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.1 . . ?
Mo1 C4 H4 126.4 . . ?
C6 C5 C4 117.6 . . ?
C6 C5 C13 122.6 . . ?
C4 C5 C13 119.6 . . ?
C6 C5 Mo1 69.9 . . ?
C4 C5 Mo1 71.4 . . ?
C13 C5 Mo1 133.1 . . ?
C1 C6 C5 122.7 . . ?
C1 C6 Mo1 73.6 . . ?
C5 C6 Mo1 74.0 . . ?
C1 C6 H6 118.5 . . ?
C5 C6 H6 118.8 . . ?
Mo1 C6 H6 125.6 . . ?
C8 C7 C1 114.6 . . ?
C8 C7 C9 110.8 . . ?
C1 C7 C9 107.2 . . ?
C8 C7 H7 108.0 . . ?
C1 C7 H7 108.1 . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.4 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.4 . . ?
C7 C9 H9A 109.4 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.4 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.6 . . ?
C12 C10 C3 115.5 . . ?
C12 C10 C11 110.5 . . ?
C3 C10 C11 104.5 . . ?
C12 C10 H10 108.8 . . ?
C3 C10 H10 108.6 . . ?
C11 C10 H10 108.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.4 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.4 . . ?
C5 C13 C15 115.0 . . ?
C5 C13 C14 108.4 . . ?
C15 C13 C14 108.7 . . ?
C5 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.4 . . ?
C13 C15 H15B 109.4 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.6 . . ?
C21 C16 C17 117.6 . . ?
C21 C16 C22 122.1 . . ?
C17 C16 C22 119.8 . . ?
C21 C16 Mo2 71.9 . . ?
C17 C16 Mo2 71.6 . . ?
C22 C16 Mo2 133.5 . . ?
C16 C17 C18 122.2 . . ?
C16 C17 Mo2 72.2 . . ?
C18 C17 Mo2 72.4 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
Mo2 C17 H17 129.0 . . ?
C19 C18 C17 117.4 . . ?
C19 C18 C25 120.6 . . ?
C17 C18 C25 121.8 . . ?
C19 C18 Mo2 71.8 . . ?
C17 C18 Mo2 71.3 . . ?
C25 C18 Mo2 132.2 . . ?
C20 C19 C18 122.3 . . ?
C20 C19 Mo2 72.6 . . ?
C18 C19 Mo2 72.3 . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.9 . . ?
Mo2 C19 H19 128.6 . . ?
C19 C20 C21 118.5 . . ?
C19 C20 C28 122.1 . . ?
C21 C20 C28 119.3 . . ?
C19 C20 Mo2 71.8 . . ?
C21 C20 Mo2 71.5 . . ?
C28 C20 Mo2 131.1 . . ?
C16 C21 C20 121.9 . . ?
C16 C21 Mo2 72.1 . . ?
C20 C21 Mo2 72.5 . . ?
C16 C21 H21 119.1 . . ?
C20 C21 H21 119.0 . . ?
Mo2 C21 H21 128.8 . . ?
C24 C22 C16 109.7 . . ?
C24 C22 C23 110.4 . . ?
C16 C22 C23 113.1 . . ?
C24 C22 H22 107.8 . . ?
C16 C22 H22 107.9 . . ?
C23 C22 H22 107.8 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 109.6 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.3 . . ?
H24A C24 H24B 109.6 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 C27 114.6 . . ?
C18 C25 C26 108.8 . . ?
C27 C25 C26 107.7 . . ?
C18 C25 H25 108.5 . . ?
C27 C25 H25 108.7 . . ?
C26 C25 H25 108.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 109.4 . . ?
C25 C26 H26C 109.6 . . ?
H26A C26 H26C 109.4 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.4 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 110.0 . . ?
C29 C28 C20 115.6 . . ?
C30 C28 C20 108.8 . . ?
C29 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
C20 C28 H28 107.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.4 . . ?
H29A C29 H29C 109.4 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.4 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.6 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.4 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 113.1 . . ?
C36 C31 B1 122.1 . . ?
C32 C31 B1 124.7 . . ?
F32 C32 C33 115.4 . . ?
F32 C32 C31 119.3 . . ?
C33 C32 C31 125.2 . . ?
F33 C33 C32 122.3 . . ?
F33 C33 C34 118.8 . . ?
C32 C33 C34 118.9 . . ?
F34 C34 C35 121.4 . . ?
F34 C34 C33 119.3 . . ?
C35 C34 C33 119.3 . . ?
F35 C35 C34 120.1 . . ?
F35 C35 C36 120.7 . . ?
C34 C35 C36 119.2 . . ?
F36 C36 C31 121.4 . . ?
F36 C36 C35 114.4 . . ?
C31 C36 C35 124.2 . . ?
C42 C37 C38 112.0 . . ?
C42 C37 B1 126.5 . . ?
C38 C37 B1 121.4 . . ?
C39 C38 F38 115.6 . . ?
C39 C38 C37 125.2 . . ?
F38 C38 C37 119.1 . . ?
C38 C39 F39 122.2 . . ?
C38 C39 C40 119.9 . . ?
F39 C39 C40 118.0 . . ?
F40 C40 C39 121.9 . . ?
F40 C40 C41 120.0 . . ?
C39 C40 C41 118.1 . . ?
F41 C41 C42 121.1 . . ?
F41 C41 C40 119.3 . . ?
C42 C41 C40 119.6 . . ?
F42 C42 C37 118.9 . . ?
F42 C42 C41 115.9 . . ?
C37 C42 C41 125.2 . . ?
C44 C43 C48 112.6 . . ?
C44 C43 B1 127.0 . . ?
C48 C43 B1 120.0 . . ?
F44 C44 C43 120.6 . . ?
F44 C44 C45 114.4 . . ?
C43 C44 C45 125.0 . . ?
F45 C45 C46 120.4 . . ?
F45 C45 C44 121.5 . . ?
C46 C45 C44 118.1 . . ?
F46 C46 C45 120.4 . . ?
F46 C46 C47 119.2 . . ?
C45 C46 C47 120.4 . . ?
F47 C47 C48 122.0 . . ?
F47 C47 C46 120.2 . . ?
C48 C47 C46 117.7 . . ?
C47 C48 F48 114.6 . . ?
C47 C48 C43 126.2 . . ?
F48 C48 C43 119.2 . . ?
 
_diffrn_measured_fraction_theta_max    1.44
_diffrn_reflns_theta_full              24.97
_diffrn_measured_fraction_theta_full   0.85
_refine_diff_density_max   0.910
_refine_diff_density_min  -0.456
_refine_diff_density_rms    0.00
