#------------------------------------------------------------------------------
#$Date: 2018-09-01 20:47:28 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210316 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/17/4071773.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4071773
loop_
_publ_author_name
'Namorado, Sónia'
'Antunes, Maria Augusta'
'Veiros, Luis F.'
'Ascenso, José R.'
'Duarte, M. Teresa'
'Martins, Ana M.'
_publ_section_title
;
 Ionic Hydrogenation of Ketones with Molybdenum
 Pentabenzylcyclopentadienyl Hydride Catalysts
;
_journal_coden_ASTM              ORGND7
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4589
_journal_page_last               4599
_journal_paper_doi               10.1021/om800379z
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C44 H35 F3 Mo O6 S, 0.125 (C4 H10 O)'
_chemical_formula_sum            'C44.5 H36.25 F3 Mo O6.12 S'
_chemical_formula_weight         854.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.102(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0960(19)
_cell_length_b                   17.894(4)
_cell_length_c                   22.843(5)
_cell_measurement_reflns_used    6841
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     4085.6(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'ORTEP3 (J. Appl. Crystallogr. 1997, 30, 565)'
_computing_publication_material  'CIFTAB (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (J. Appl. Cryst. 1999, 32, 115-119)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            85319
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.45
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_correction_T_min  0.8463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.791
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9803
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.574
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1253P)²+6.0645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.2068
_reflns_number_gt                7613
_reflns_number_total             9803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800379z_si_001.cif
_cod_data_source_block           sn176-p21c
_cod_original_cell_volume        4085.6(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44.50 H36.25 F3 Mo O6.12 S'
_cod_database_code               4071773
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'
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
Mo1 Mo 2.10008(3) 0.169566(19) 0.354356(14) 0.02269(13) Uani 1 1 d .
C9 C 2.4693(5) 0.2352(3) 0.4386(2) 0.0455(12) Uani 1 1 d .
F1 F 2.4615(4) 0.1797(2) 0.47867(15) 0.0740(11) Uani 1 1 d .
F2 F 2.5900(3) 0.2631(2) 0.45076(15) 0.0566(9) Uani 1 1 d .
F3 F 2.3788(3) 0.2808(2) 0.44906(17) 0.0747(12) Uani 1 1 d .
S1 S 2.44100(9) 0.19521(6) 0.36426(4) 0.0256(2) Uani 1 1 d .
O4 O 2.3165(3) 0.1526(2) 0.36343(15) 0.0393(7) Uani 1 1 d .
O5 O 2.5531(4) 0.1496(2) 0.36000(18) 0.0537(10) Uani 1 1 d .
O6 O 2.4239(4) 0.2602(2) 0.32733(19) 0.0585(10) Uani 1 1 d .
C6 C 2.1300(5) 0.2804(3) 0.3571(2) 0.0367(10) Uani 1 1 d .
O1 O 2.1351(4) 0.3435(2) 0.35502(19) 0.0526(10) Uani 1 1 d .
C7 C 1.9581(4) 0.2081(2) 0.39886(17) 0.0258(8) Uani 1 1 d .
O2 O 1.8767(3) 0.22974(18) 0.42402(13) 0.0346(7) Uani 1 1 d .
C8 C 2.1496(4) 0.1254(3) 0.4377(2) 0.0364(10) Uani 1 1 d .
O3 O 2.1721(4) 0.1023(2) 0.48455(15) 0.0523(9) Uani 1 1 d .
C1 C 2.0522(3) 0.0582(2) 0.29922(15) 0.0216(7) Uani 1 1 d .
C10 C 2.0933(4) -0.0224(2) 0.31266(19) 0.0300(8) Uani 1 1 d .
H10A H 2.0133 -0.0541 0.3018 0.036 Uiso 1 1 calc R
H10B H 2.1587 -0.0364 0.2861 0.036 Uiso 1 1 calc R
C11 C 2.1533(4) -0.0426(2) 0.37488(18) 0.0296(8) Uani 1 1 d .
C12 C 2.0796(6) -0.0803(4) 0.4119(3) 0.071(2) Uani 1 1 d .
H12 H 1.9887 -0.0927 0.3990 0.085 Uiso 1 1 calc R
C13 C 2.1399(10) -0.1001(6) 0.4684(4) 0.115(4) Uani 1 1 d .
H13 H 2.0894 -0.1260 0.4940 0.138 Uiso 1 1 calc R
C14 C 2.2726(10) -0.0825(5) 0.4879(3) 0.099(3) Uani 1 1 d .
H14 H 2.3119 -0.0942 0.5271 0.119 Uiso 1 1 calc R
C15 C 2.3449(7) -0.0486(3) 0.4505(3) 0.068(2) Uani 1 1 d .
H15 H 2.4371 -0.0387 0.4629 0.081 Uiso 1 1 calc R
C16 C 2.2881(5) -0.0278(3) 0.3943(2) 0.0418(11) Uani 1 1 d .
H16 H 2.3408 -0.0034 0.3688 0.050 Uiso 1 1 calc R
C2 C 2.1154(3) 0.1067(2) 0.26175(16) 0.0216(7) Uani 1 1 d .
C20 C 2.2445(4) 0.0901(2) 0.23805(17) 0.0253(8) Uani 1 1 d .
H20A H 2.3145 0.0785 0.2717 0.030 Uiso 1 1 calc R
H20B H 2.2730 0.1355 0.2184 0.030 Uiso 1 1 calc R
C21 C 2.2356(4) 0.0257(2) 0.19447(18) 0.0261(8) Uani 1 1 d .
C22 C 2.3403(5) -0.0248(3) 0.1963(3) 0.0494(14) Uani 1 1 d .
H22 H 2.4170 -0.0187 0.2252 0.059 Uiso 1 1 calc R
C23 C 2.3357(6) -0.0832(3) 0.1575(3) 0.0608(17) Uani 1 1 d .
H23 H 2.4073 -0.1180 0.1606 0.073 Uiso 1 1 calc R
C24 C 2.2269(6) -0.0917(3) 0.1136(3) 0.0491(13) Uani 1 1 d .
H24 H 2.2250 -0.1310 0.0855 0.059 Uiso 1 1 calc R
C25 C 2.1232(6) -0.0431(3) 0.1115(2) 0.0501(13) Uani 1 1 d .
H25 H 2.0475 -0.0490 0.0821 0.060 Uiso 1 1 calc R
C26 C 2.1262(5) 0.0152(3) 0.1518(2) 0.0423(11) Uani 1 1 d .
H26 H 2.0520 0.0483 0.1499 0.051 Uiso 1 1 calc R
C3 C 2.0375(4) 0.1732(2) 0.25066(17) 0.0223(7) Uani 1 1 d .
C30 C 2.0688(4) 0.2363(2) 0.21141(18) 0.0289(8) Uani 1 1 d .
H30A H 2.1594 0.2556 0.2260 0.035 Uiso 1 1 calc R
H30B H 2.0044 0.2774 0.2144 0.035 Uiso 1 1 calc R
C31 C 2.0633(4) 0.2146(2) 0.14623(19) 0.0322(9) Uani 1 1 d .
C32 C 2.1722(6) 0.2288(3) 0.1177(2) 0.0502(13) Uani 1 1 d .
H32 H 2.2497 0.2522 0.1382 0.060 Uiso 1 1 calc R
C33 C 2.1676(7) 0.2087(5) 0.0586(3) 0.071(2) Uani 1 1 d .
H33 H 2.2431 0.2185 0.0392 0.085 Uiso 1 1 calc R
C34 C 2.0594(7) 0.1757(4) 0.0280(2) 0.0612(17) Uani 1 1 d .
H34 H 2.0590 0.1622 -0.0123 0.073 Uiso 1 1 calc R
C35 C 1.9502(6) 0.1618(3) 0.0555(2) 0.0512(14) Uani 1 1 d .
H35 H 1.8729 0.1390 0.0344 0.061 Uiso 1 1 calc R
C36 C 1.9532(5) 0.1814(3) 0.1150(2) 0.0393(10) Uani 1 1 d .
H36 H 1.8773 0.1715 0.1341 0.047 Uiso 1 1 calc R
C4 C 1.9219(4) 0.1651(2) 0.28068(17) 0.0223(7) Uani 1 1 d .
C40 C 1.8049(4) 0.2194(2) 0.27643(18) 0.0275(8) Uani 1 1 d .
H40A H 1.7533 0.2099 0.3095 0.033 Uiso 1 1 calc R
H40B H 1.8398 0.2712 0.2805 0.033 Uiso 1 1 calc R
C41 C 1.7127(4) 0.2122(2) 0.21825(18) 0.0289(8) Uani 1 1 d .
C42 C 1.7084(5) 0.2673(3) 0.1752(2) 0.0409(11) Uani 1 1 d .
H42 H 1.7597 0.3115 0.1831 0.049 Uiso 1 1 calc R
C43 C 1.6293(5) 0.2581(3) 0.1204(2) 0.0496(13) Uani 1 1 d .
H43 H 1.6283 0.2957 0.0910 0.060 Uiso 1 1 calc R
C44 C 1.5535(6) 0.1953(4) 0.1088(2) 0.0532(14) Uani 1 1 d .
H44 H 1.5022 0.1887 0.0710 0.064 Uiso 1 1 calc R
C45 C 1.5511(5) 0.1410(4) 0.1521(3) 0.0538(14) Uani 1 1 d .
H45 H 1.4954 0.0983 0.1447 0.065 Uiso 1 1 calc R
C46 C 1.6315(4) 0.1500(3) 0.2068(2) 0.0397(10) Uani 1 1 d .
H46 H 1.6305 0.1128 0.2365 0.048 Uiso 1 1 calc R
C5 C 1.9319(3) 0.0944(2) 0.31133(16) 0.0226(7) Uani 1 1 d .
C50 C 1.8323(4) 0.0609(2) 0.34772(18) 0.0280(8) Uani 1 1 d .
H50A H 1.8817 0.0458 0.3865 0.034 Uiso 1 1 calc R
H50B H 1.7686 0.1006 0.3553 0.034 Uiso 1 1 calc R
C51 C 1.7525(4) -0.0054(2) 0.32191(19) 0.0294(8) Uani 1 1 d .
C52 C 1.7496(4) -0.0303(2) 0.2642(2) 0.0314(9) Uani 1 1 d .
H52 H 1.7997 -0.0049 0.2381 0.038 Uiso 1 1 calc R
C53 C 1.6741(4) -0.0921(3) 0.2446(2) 0.0375(10) Uani 1 1 d .
H53 H 1.6717 -0.1089 0.2050 0.045 Uiso 1 1 calc R
C54 C 1.6016(5) -0.1298(3) 0.2828(3) 0.0463(12) Uani 1 1 d .
H54 H 1.5505 -0.1726 0.2693 0.056 Uiso 1 1 calc R
C55 C 1.6035(6) -0.1057(3) 0.3393(3) 0.0530(14) Uani 1 1 d .
H55 H 1.5532 -0.1314 0.3652 0.064 Uiso 1 1 calc R
C56 C 1.6793(5) -0.0434(3) 0.3592(2) 0.0432(11) Uani 1 1 d .
H56 H 1.6807 -0.0268 0.3988 0.052 Uiso 1 1 calc R
O7 O 1.5000 0.0000 0.0000 0.058(7) Uani 0.25 2 d SPD
C71 C 1.709(2) -0.0096(12) 0.0581(13) 0.064(8) Uani 0.25 1 d PD
H71A H 1.7978 -0.0300 0.0545 0.096 Uiso 0.25 1 calc PR
H71B H 1.6748 -0.0332 0.0916 0.096 Uiso 0.25 1 calc PR
H71C H 1.7163 0.0445 0.0645 0.096 Uiso 0.25 1 calc PR
C70 C 1.622(2) -0.0239(15) 0.0064(13) 0.25(6) Uani 0.25 1 d PD
H70A H 1.6643 -0.0033 -0.0268 0.297 Uiso 0.25 1 calc PR
H70B H 1.6187 -0.0788 0.0011 0.297 Uiso 0.25 1 calc PR
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C7 Mo1 C6 75.99(17) .
C7 Mo1 C8 76.07(16) .
C6 Mo1 C8 109.57(19) .
C7 Mo1 O4 141.29(14) .
C6 Mo1 O4 89.43(16) .
C8 Mo1 O4 75.52(16) .
C7 Mo1 C5 83.02(15) .
C6 Mo1 C5 134.21(17) .
C8 Mo1 C5 103.99(17) .
O4 Mo1 C5 129.29(13) .
C7 Mo1 C4 80.76(15) .
C6 Mo1 C4 99.03(17) .
C8 Mo1 C4 137.02(17) .
O4 Mo1 C4 137.52(13) .
C5 Mo1 C4 36.87(13) .
C7 Mo1 C3 113.04(14) .
C6 Mo1 C3 91.26(16) .
C8 Mo1 C3 158.99(16) .
O4 Mo1 C3 102.77(13) .
C5 Mo1 C3 60.42(13) .
C4 Mo1 C3 36.09(13) .
C7 Mo1 C1 117.02(14) .
C6 Mo1 C1 150.04(16) .
C8 Mo1 C1 100.01(16) .
O4 Mo1 C1 93.44(12) .
C5 Mo1 C1 35.96(12) .
C4 Mo1 C1 59.93(13) .
C3 Mo1 C1 59.02(13) .
C7 Mo1 C2 138.21(14) .
C6 Mo1 C2 117.33(16) .
C8 Mo1 C2 126.41(15) .
O4 Mo1 C2 80.34(12) .
C5 Mo1 C2 58.93(12) .
C4 Mo1 C2 58.72(12) .
C3 Mo1 C2 34.73(12) .
C1 Mo1 C2 34.73(12) .
F3 C9 F2 112.8(5) .
F3 C9 F1 103.4(5) .
F2 C9 F1 106.0(4) .
F3 C9 S1 113.8(4) .
F2 C9 S1 111.4(3) .
F1 C9 S1 108.9(4) .
O5 S1 O6 117.4(3) .
O5 S1 O4 113.2(2) .
O6 S1 O4 112.5(2) .
O5 S1 C9 105.6(2) .
O6 S1 C9 102.7(3) .
O4 S1 C9 103.7(2) .
S1 O4 Mo1 140.5(2) .
O1 C6 Mo1 173.1(5) .
O2 C7 Mo1 179.6(4) .
O3 C8 Mo1 177.0(4) .
C2 C1 C5 107.6(3) .
C2 C1 C10 124.3(3) .
C5 C1 C10 127.0(3) .
C2 C1 Mo1 74.5(2) .
C5 C1 Mo1 68.5(2) .
C10 C1 Mo1 131.4(3) .
C11 C10 C1 118.7(3) .
C12 C11 C16 118.9(5) .
C12 C11 C10 121.1(5) .
C16 C11 C10 119.9(4) .
C11 C12 C13 119.3(7) .
C14 C13 C12 121.0(7) .
C15 C14 C13 119.0(6) .
C14 C15 C16 121.4(7) .
C15 C16 C11 120.3(6) .
C3 C2 C1 109.3(3) .
C3 C2 C20 125.6(3) .
C1 C2 C20 125.1(3) .
C3 C2 Mo1 70.5(2) .
C1 C2 Mo1 70.7(2) .
C20 C2 Mo1 124.8(2) .
C2 C20 C21 114.2(3) .
C26 C21 C22 117.6(4) .
C26 C21 C20 122.4(4) .
C22 C21 C20 120.0(4) .
C23 C22 C21 121.5(5) .
C22 C23 C24 120.3(5) .
C25 C24 C23 118.8(5) .
C24 C25 C26 121.0(5) .
C21 C26 C25 120.7(4) .
C2 C3 C4 107.1(3) .
C2 C3 C30 125.1(3) .
C4 C3 C30 127.7(3) .
C2 C3 Mo1 74.7(2) .
C4 C3 Mo1 68.9(2) .
C30 C3 Mo1 124.7(3) .
C3 C30 C31 114.0(3) .
C36 C31 C32 118.5(5) .
C36 C31 C30 122.1(4) .
C32 C31 C30 119.4(4) .
C31 C32 C33 119.4(6) .
C34 C33 C32 122.0(6) .
C33 C34 C35 119.3(5) .
C34 C35 C36 119.5(6) .
C31 C36 C35 121.3(5) .
C3 C4 C5 108.2(3) .
C3 C4 C40 125.3(3) .
C5 C4 C40 126.3(3) .
C3 C4 Mo1 75.0(2) .
C5 C4 Mo1 71.3(2) .
C40 C4 Mo1 123.2(3) .
C41 C40 C4 112.1(3) .
C46 C41 C42 118.6(4) .
C46 C41 C40 120.5(4) .
C42 C41 C40 120.9(4) .
C41 C42 C43 120.5(5) .
C44 C43 C42 120.3(5) .
C43 C44 C45 120.3(5) .
C44 C45 C46 119.3(6) .
C41 C46 C45 120.9(5) .
C1 C5 C4 107.8(3) .
C1 C5 C50 124.8(3) .
C4 C5 C50 127.3(3) .
C1 C5 Mo1 75.5(2) .
C4 C5 Mo1 71.9(2) .
C50 C5 Mo1 120.6(3) .
C51 C50 C5 117.2(3) .
C56 C51 C52 119.1(4) .
C56 C51 C50 116.7(4) .
C52 C51 C50 124.2(4) .
C53 C52 C51 120.1(4) .
C52 C53 C54 120.0(5) .
C55 C54 C53 120.3(5) .
C54 C55 C56 119.8(5) .
C51 C56 C55 120.7(5) .
C70 O7 C70 180(2) 3_855
O7 C70 C71 121(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C7 1.994(4) .
Mo1 C6 2.006(5) .
Mo1 C8 2.057(5) .
Mo1 O4 2.187(3) .
Mo1 C5 2.277(4) .
Mo1 C4 2.285(4) .
Mo1 C3 2.365(4) .
Mo1 C1 2.370(4) .
Mo1 C2 2.420(4) .
C9 F3 1.272(6) .
C9 F2 1.310(5) .
C9 F1 1.359(7) .
C9 S1 1.828(5) .
S1 O5 1.409(4) .
S1 O6 1.433(4) .
S1 O4 1.468(3) .
C6 O1 1.131(6) .
C7 O2 1.135(5) .
C8 O3 1.139(6) .
C1 C2 1.430(5) .
C1 C5 1.437(5) .
C1 C10 1.520(5) .
C10 C11 1.508(6) .
C11 C12 1.378(6) .
C11 C16 1.396(6) .
C12 C13 1.394(10) .
C13 C14 1.387(14) .
C14 C15 1.345(12) .
C15 C16 1.380(7) .
C2 C3 1.429(5) .
C2 C20 1.510(5) .
C20 C21 1.516(5) .
C21 C26 1.379(6) .
C21 C22 1.388(6) .
C22 C23 1.366(7) .
C23 C24 1.388(8) .
C24 C25 1.357(7) .
C25 C26 1.388(7) .
C3 C4 1.442(5) .
C3 C30 1.503(5) .
C30 C31 1.532(6) .
C31 C36 1.369(7) .
C31 C32 1.378(6) .
C32 C33 1.393(8) .
C33 C34 1.347(10) .
C34 C35 1.366(9) .
C35 C36 1.400(7) .
C4 C5 1.443(5) .
C4 C40 1.521(5) .
C40 C41 1.517(6) .
C41 C46 1.385(7) .
C41 C42 1.388(6) .
C42 C43 1.396(8) .
C43 C44 1.364(9) .
C44 C45 1.389(8) .
C45 C46 1.400(7) .
C5 C50 1.516(5) .
C50 C51 1.507(6) .
C51 C56 1.382(6) .
C51 C52 1.389(6) .
C52 C53 1.381(6) .
C53 C54 1.390(7) .
C54 C55 1.358(8) .
C55 C56 1.391(7) .
O7 C70 1.296(19) .
O7 C70 1.296(19) 3_855
C71 C70 1.392(19) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
F3 C9 S1 O5 177.3(5) .
F2 C9 S1 O5 48.4(5) .
F1 C9 S1 O5 -68.1(4) .
F3 C9 S1 O6 53.7(5) .
F2 C9 S1 O6 -75.1(4) .
F1 C9 S1 O6 168.4(4) .
F3 C9 S1 O4 -63.5(5) .
F2 C9 S1 O4 167.7(4) .
F1 C9 S1 O4 51.1(4) .
O5 S1 O4 Mo1 -167.8(3) .
O6 S1 O4 Mo1 -31.9(4) .
C9 S1 O4 Mo1 78.3(4) .
C7 Mo1 O4 S1 -73.6(4) .
C6 Mo1 O4 S1 -7.1(3) .
C8 Mo1 O4 S1 -117.5(4) .
C5 Mo1 O4 S1 146.1(3) .
C4 Mo1 O4 S1 95.7(3) .
C3 Mo1 O4 S1 84.0(3) .
C1 Mo1 O4 S1 143.0(3) .
C2 Mo1 O4 S1 110.7(3) .
C7 Mo1 C6 O1 -68(3) .
C8 Mo1 C6 O1 -138(3) .
O4 Mo1 C6 O1 148(3) .
C5 Mo1 C6 O1 -3(3) .
C4 Mo1 C6 O1 10(3) .
C3 Mo1 C6 O1 45(3) .
C1 Mo1 C6 O1 52(3) .
C2 Mo1 C6 O1 69(3) .
C6 Mo1 C7 O2 141(100) .
C8 Mo1 C7 O2 -104(69) .
O4 Mo1 C7 O2 -148(100) .
C5 Mo1 C7 O2 2(69) .
C4 Mo1 C7 O2 39(69) .
C3 Mo1 C7 O2 56(69) .
C1 Mo1 C7 O2 -10(69) .
C2 Mo1 C7 O2 26(69) .
C7 Mo1 C8 O3 3(9) .
C6 Mo1 C8 O3 72(9) .
O4 Mo1 C8 O3 156(9) .
C5 Mo1 C8 O3 -76(9) .
C4 Mo1 C8 O3 -56(9) .
C3 Mo1 C8 O3 -116(9) .
C1 Mo1 C8 O3 -113(9) .
C2 Mo1 C8 O3 -137(9) .
C7 Mo1 C1 C2 137.2(2) .
C6 Mo1 C1 C2 27.3(4) .
C8 Mo1 C1 C2 -143.5(2) .
O4 Mo1 C1 C2 -67.6(2) .
C5 Mo1 C1 C2 116.5(3) .
C4 Mo1 C1 C2 77.4(2) .
C3 Mo1 C1 C2 35.3(2) .
C7 Mo1 C1 C5 20.7(3) .
C6 Mo1 C1 C5 -89.2(4) .
C8 Mo1 C1 C5 100.1(2) .
O4 Mo1 C1 C5 176.0(2) .
C4 Mo1 C1 C5 -39.1(2) .
C3 Mo1 C1 C5 -81.2(2) .
C2 Mo1 C1 C5 -116.5(3) .
C7 Mo1 C1 C10 -100.4(4) .
C6 Mo1 C1 C10 149.7(4) .
C8 Mo1 C1 C10 -21.0(4) .
O4 Mo1 C1 C10 54.9(3) .
C5 Mo1 C1 C10 -121.1(4) .
C4 Mo1 C1 C10 -160.1(4) .
C3 Mo1 C1 C10 157.7(4) .
C2 Mo1 C1 C10 122.4(4) .
C2 C1 C10 C11 113.2(4) .
C5 C1 C10 C11 -79.7(5) .
Mo1 C1 C10 C11 13.3(5) .
C1 C10 C11 C12 104.2(5) .
C1 C10 C11 C16 -80.3(5) .
C16 C11 C12 C13 2.5(9) .
C10 C11 C12 C13 178.0(6) .
C11 C12 C13 C14 0.0(13) .
C12 C13 C14 C15 -2.8(13) .
C13 C14 C15 C16 3.2(11) .
C14 C15 C16 C11 -0.8(9) .
C12 C11 C16 C15 -2.1(8) .
C10 C11 C16 C15 -177.7(4) .
C5 C1 C2 C3 0.7(4) .
C10 C1 C2 C3 169.9(3) .
Mo1 C1 C2 C3 -60.2(3) .
C5 C1 C2 C20 -179.6(3) .
C10 C1 C2 C20 -10.4(6) .
Mo1 C1 C2 C20 119.5(3) .
C5 C1 C2 Mo1 60.9(2) .
C10 C1 C2 Mo1 -129.9(4) .
C7 Mo1 C2 C3 54.3(3) .
C6 Mo1 C2 C3 -45.4(3) .
C8 Mo1 C2 C3 166.4(2) .
O4 Mo1 C2 C3 -129.7(2) .
C5 Mo1 C2 C3 81.8(2) .
C4 Mo1 C2 C3 38.4(2) .
C1 Mo1 C2 C3 119.7(3) .
C7 Mo1 C2 C1 -65.3(3) .
C6 Mo1 C2 C1 -165.1(2) .
C8 Mo1 C2 C1 46.8(3) .
O4 Mo1 C2 C1 110.6(2) .
C5 Mo1 C2 C1 -37.8(2) .
C4 Mo1 C2 C1 -81.2(2) .
C3 Mo1 C2 C1 -119.7(3) .
C7 Mo1 C2 C20 174.7(3) .
C6 Mo1 C2 C20 75.0(4) .
C8 Mo1 C2 C20 -73.2(4) .
O4 Mo1 C2 C20 -9.3(3) .
C5 Mo1 C2 C20 -157.8(4) .
C4 Mo1 C2 C20 158.8(4) .
C3 Mo1 C2 C20 120.4(4) .
C1 Mo1 C2 C20 -119.9(4) .
C3 C2 C20 C21 -113.5(4) .
C1 C2 C20 C21 66.8(5) .
Mo1 C2 C20 C21 156.6(3) .
C2 C20 C21 C26 40.5(6) .
C2 C20 C21 C22 -140.0(4) .
C26 C21 C22 C23 -0.2(9) .
C20 C21 C22 C23 -179.7(5) .
C21 C22 C23 C24 2.3(10) .
C22 C23 C24 C25 -2.7(10) .
C23 C24 C25 C26 1.1(9) .
C22 C21 C26 C25 -1.3(8) .
C20 C21 C26 C25 178.1(5) .
C24 C25 C26 C21 0.9(9) .
C1 C2 C3 C4 -1.4(4) .
C20 C2 C3 C4 178.9(3) .
Mo1 C2 C3 C4 -61.7(3) .
C1 C2 C3 C30 -177.7(4) .
C20 C2 C3 C30 2.6(6) .
Mo1 C2 C3 C30 122.0(4) .
C1 C2 C3 Mo1 60.4(3) .
C20 C2 C3 Mo1 -119.4(4) .
C7 Mo1 C3 C2 -144.0(2) .
C6 Mo1 C3 C2 140.7(2) .
C8 Mo1 C3 C2 -31.8(5) .
O4 Mo1 C3 C2 51.0(2) .
C5 Mo1 C3 C2 -77.1(2) .
C4 Mo1 C3 C2 -115.6(3) .
C1 Mo1 C3 C2 -35.3(2) .
C7 Mo1 C3 C4 -28.4(3) .
C6 Mo1 C3 C4 -103.7(2) .
C8 Mo1 C3 C4 83.8(5) .
O4 Mo1 C3 C4 166.6(2) .
C5 Mo1 C3 C4 38.5(2) .
C1 Mo1 C3 C4 80.3(2) .
C2 Mo1 C3 C4 115.6(3) .
C7 Mo1 C3 C30 93.6(3) .
C6 Mo1 C3 C30 18.3(3) .
C8 Mo1 C3 C30 -154.2(4) .
O4 Mo1 C3 C30 -71.4(3) .
C5 Mo1 C3 C30 160.5(4) .
C4 Mo1 C3 C30 122.0(4) .
C1 Mo1 C3 C30 -157.7(4) .
C2 Mo1 C3 C30 -122.4(4) .
C2 C3 C30 C31 63.9(5) .
C4 C3 C30 C31 -111.7(4) .
Mo1 C3 C30 C31 159.3(3) .
C3 C30 C31 C36 53.9(6) .
C3 C30 C31 C32 -126.2(5) .
C36 C31 C32 C33 -0.5(8) .
C30 C31 C32 C33 179.6(5) .
C31 C32 C33 C34 0.2(11) .
C32 C33 C34 C35 0.4(11) .
C33 C34 C35 C36 -0.6(9) .
C32 C31 C36 C35 0.3(7) .
C30 C31 C36 C35 -179.8(4) .
C34 C35 C36 C31 0.3(8) .
C2 C3 C4 C5 1.6(4) .
C30 C3 C4 C5 177.7(4) .
Mo1 C3 C4 C5 -64.0(3) .
C2 C3 C4 C40 -174.1(4) .
C30 C3 C4 C40 2.1(6) .
Mo1 C3 C4 C40 120.3(4) .
C2 C3 C4 Mo1 65.6(3) .
C30 C3 C4 Mo1 -118.3(4) .
C7 Mo1 C4 C3 153.7(2) .
C6 Mo1 C4 C3 79.6(2) .
C8 Mo1 C4 C3 -148.5(2) .
O4 Mo1 C4 C3 -19.5(3) .
C5 Mo1 C4 C3 -115.6(3) .
C1 Mo1 C4 C3 -77.6(2) .
C2 Mo1 C4 C3 -37.0(2) .
C7 Mo1 C4 C5 -90.7(2) .
C6 Mo1 C4 C5 -164.8(2) .
C8 Mo1 C4 C5 -32.8(3) .
O4 Mo1 C4 C5 96.1(3) .
C3 Mo1 C4 C5 115.6(3) .
C1 Mo1 C4 C5 38.1(2) .
C2 Mo1 C4 C5 78.7(2) .
C7 Mo1 C4 C40 31.0(3) .
C6 Mo1 C4 C40 -43.1(3) .
C8 Mo1 C4 C40 88.8(4) .
O4 Mo1 C4 C40 -142.2(3) .
C5 Mo1 C4 C40 121.7(4) .
C3 Mo1 C4 C40 -122.7(4) .
C1 Mo1 C4 C40 159.8(4) .
C2 Mo1 C4 C40 -159.6(4) .
C3 C4 C40 C41 75.7(5) .
C5 C4 C40 C41 -99.2(5) .
Mo1 C4 C40 C41 170.5(3) .
C4 C40 C41 C46 71.0(5) .
C4 C40 C41 C42 -108.4(4) .
C46 C41 C42 C43 -3.4(7) .
C40 C41 C42 C43 176.1(4) .
C41 C42 C43 C44 1.0(7) .
C42 C43 C44 C45 2.1(8) .
C43 C44 C45 C46 -2.7(9) .
C42 C41 C46 C45 2.7(7) .
C40 C41 C46 C45 -176.8(4) .
C44 C45 C46 C41 0.3(8) .
C2 C1 C5 C4 0.3(4) .
C10 C1 C5 C4 -168.5(4) .
Mo1 C1 C5 C4 65.2(2) .
C2 C1 C5 C50 177.7(3) .
C10 C1 C5 C50 8.9(6) .
Mo1 C1 C5 C50 -117.4(4) .
C2 C1 C5 Mo1 -64.8(3) .
C10 C1 C5 Mo1 126.3(4) .
C3 C4 C5 C1 -1.2(4) .
C40 C4 C5 C1 174.4(4) .
Mo1 C4 C5 C1 -67.6(2) .
C3 C4 C5 C50 -178.5(3) .
C40 C4 C5 C50 -2.9(6) .
Mo1 C4 C5 C50 115.1(4) .
C3 C4 C5 Mo1 66.4(3) .
C40 C4 C5 Mo1 -118.0(4) .
C7 Mo1 C5 C1 -161.5(2) .
C6 Mo1 C5 C1 135.8(2) .
C8 Mo1 C5 C1 -87.8(2) .
O4 Mo1 C5 C1 -5.2(3) .
C4 Mo1 C5 C1 114.6(3) .
C3 Mo1 C5 C1 77.0(2) .
C2 Mo1 C5 C1 36.5(2) .
C7 Mo1 C5 C4 83.9(2) .
C6 Mo1 C5 C4 21.2(3) .
C8 Mo1 C5 C4 157.6(2) .
O4 Mo1 C5 C4 -119.8(2) .
C3 Mo1 C5 C4 -37.6(2) .
C1 Mo1 C5 C4 -114.6(3) .
C2 Mo1 C5 C4 -78.1(2) .
C7 Mo1 C5 C50 -39.3(3) .
C6 Mo1 C5 C50 -102.0(3) .
C8 Mo1 C5 C50 34.4(3) .
O4 Mo1 C5 C50 117.0(3) .
C4 Mo1 C5 C50 -123.2(4) .
C3 Mo1 C5 C50 -160.9(3) .
C1 Mo1 C5 C50 122.2(4) .
C2 Mo1 C5 C50 158.7(4) .
C1 C5 C50 C51 -68.2(5) .
C4 C5 C50 C51 108.7(5) .
Mo1 C5 C50 C51 -161.5(3) .
C5 C50 C51 C56 169.3(4) .
C5 C50 C51 C52 -10.1(6) .
C56 C51 C52 C53 0.2(7) .
C50 C51 C52 C53 179.5(4) .
C51 C52 C53 C54 -0.5(7) .
C52 C53 C54 C55 0.7(8) .
C53 C54 C55 C56 -0.5(9) .
C52 C51 C56 C55 -0.1(8) .
C50 C51 C56 C55 -179.4(5) .
C54 C55 C56 C51 0.2(9) .
C70 O7 C70 C71 116(100) 3_855
