#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/74/4317412.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_4317412
loop_
_publ_author_name
'Matthias Tamm'
'Thomas Bannenberg'
'Bernd Dreßel'
'Roland Fröhlich'
'Christiane Holst'
_publ_contact_author
;
    Dr. Matthias Tamm
    Anorganisch-Chemisches Institut
    Universität Münster
    Wilhelm-Klemm-Strasse 8
    D-48149 Münster
    Bundesrepublik Deutschland
;
_publ_contact_author_email       mtamm@uni-muenster.de
_publ_contact_author_fax         '49 251 83 32108'
_publ_contact_author_phone       '49 251 83 33135'
_publ_section_title
;
 Molybdenum Complexes with Linked Cycloheptatrienyl-Phenolate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              47
_journal_page_last               59
_journal_paper_doi               10.1021/ic010902g
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C41 H38 F6 Mo O P3'
_chemical_formula_weight         849.56
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.86(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.283(1)
_cell_length_b                   19.816(1)
_cell_length_c                   15.790(1)
_cell_measurement_temperature    198(2)
_cell_volume                     3761.2(5)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11613
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.9481
_exptl_absorpt_correction_T_min  0.8771
_exptl_absorpt_correction_type   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    'refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0621P)²+4.7478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                3746
_reflns_number_total             6591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010902g_6.cif
_cod_data_source_block           compound15
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        3761.2(4)
_cod_database_code               4317412
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'
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
Mo Mo 0.22332(5) 0.18056(3) 0.48654(4) 0.0447(2) Uani 1 1 d . . .
C1 C 0.1166(5) 0.2698(3) 0.4519(5) 0.0522(18) Uani 1 1 d . . .
C2 C 0.1615(5) 0.2553(3) 0.3781(4) 0.0515(18) Uani 1 1 d . . .
H2 H 0.1898 0.2924 0.3511 0.062 Uiso 1 1 calc R . .
C3 C 0.1681(6) 0.1916(4) 0.3409(5) 0.062(2) Uani 1 1 d . . .
H3 H 0.2043 0.1918 0.2932 0.074 Uiso 1 1 calc R . .
C4 C 0.1311(7) 0.1272(4) 0.3609(5) 0.067(2) Uani 1 1 d . . .
H4 H 0.1437 0.0909 0.3247 0.081 Uiso 1 1 calc R . .
C5 C 0.0779(6) 0.1115(4) 0.4284(6) 0.069(2) Uani 1 1 d . . .
H5 H 0.0642 0.0649 0.4359 0.083 Uiso 1 1 calc R . .
C6 C 0.0412(6) 0.1564(4) 0.4879(5) 0.062(2) Uani 1 1 d . . .
H6 H 0.0019 0.1356 0.5268 0.074 Uiso 1 1 calc R . .
C7 C 0.0545(5) 0.2247(4) 0.4970(5) 0.0548(19) Uani 1 1 d . . .
H7 H 0.0184 0.2454 0.5381 0.066 Uiso 1 1 calc R . .
C8 C 0.1648(6) 0.3285(3) 0.5056(4) 0.0526(18) Uani 1 1 d . . .
C9 C 0.1355(7) 0.3946(4) 0.4908(5) 0.066(2) Uani 1 1 d . . .
H9 H 0.0763 0.4057 0.4440 0.079 Uiso 1 1 calc R . .
C10 C 0.1902(7) 0.4465(4) 0.5426(5) 0.067(2) Uani 1 1 d . . .
C11 C 0.2754(6) 0.4278(4) 0.6102(5) 0.063(2) Uani 1 1 d . . .
H11 H 0.3127 0.4623 0.6467 0.076 Uiso 1 1 calc R . .
C12 C 0.3098(6) 0.3621(4) 0.6277(4) 0.0554(19) Uani 1 1 d . . .
C13 C 0.2541(6) 0.3102(4) 0.5745(4) 0.0524(18) Uani 1 1 d . . .
C14 C 0.4056(6) 0.3438(4) 0.7013(5) 0.070(2) Uani 1 1 d . . .
H14A H 0.4391 0.3851 0.7292 0.105 Uiso 1 1 calc R . .
H14B H 0.4616 0.3184 0.6784 0.105 Uiso 1 1 calc R . .
H14C H 0.3778 0.3161 0.7438 0.105 Uiso 1 1 calc R . .
C15 C 0.1597(8) 0.5189(4) 0.5243(6) 0.090(3) Uani 1 1 d . . .
H15A H 0.0917 0.5215 0.4793 0.135 Uiso 1 1 calc R . .
H15B H 0.2204 0.5420 0.5044 0.135 Uiso 1 1 calc R . .
H15C H 0.1470 0.5406 0.5772 0.135 Uiso 1 1 calc R . .
O O 0.2870(4) 0.2456(2) 0.5843(3) 0.0478(11) Uani 1 1 d . . .
P1 P 0.30584(14) 0.09988(9) 0.60817(11) 0.0452(5) Uani 1 1 d . . .
P2 P 0.42243(14) 0.17174(8) 0.46510(11) 0.0449(4) Uani 1 1 d . . .
C16 C 0.4568(5) 0.1015(3) 0.6181(4) 0.0495(17) Uani 1 1 d . . .
H16A H 0.4876 0.1435 0.6476 0.059 Uiso 1 1 calc R . .
H16B H 0.4908 0.0626 0.6532 0.059 Uiso 1 1 calc R . .
C17 C 0.4847(6) 0.0981(3) 0.5275(4) 0.0514(18) Uani 1 1 d . . .
H17A H 0.4546 0.0560 0.4980 0.062 Uiso 1 1 calc R . .
H17B H 0.5664 0.0984 0.5325 0.062 Uiso 1 1 calc R . .
C18 C 0.2745(5) 0.0099(3) 0.6005(4) 0.0470(17) Uani 1 1 d . . .
C19 C 0.2899(6) -0.0301(3) 0.6747(5) 0.0568(19) Uani 1 1 d . . .
H19 H 0.3120 -0.0101 0.7303 0.068 Uiso 1 1 calc R . .
C20 C 0.2726(6) -0.0993(4) 0.6670(5) 0.061(2) Uani 1 1 d . . .
H20 H 0.2826 -0.1266 0.7174 0.073 Uiso 1 1 calc R . .
C21 C 0.2415(6) -0.1283(4) 0.5874(6) 0.062(2) Uani 1 1 d . . .
H21 H 0.2298 -0.1757 0.5830 0.075 Uiso 1 1 calc R . .
C22 C 0.2266(6) -0.0899(4) 0.5135(5) 0.0584(19) Uani 1 1 d . . .
H22 H 0.2053 -0.1106 0.4583 0.070 Uiso 1 1 calc R . .
C23 C 0.2429(5) -0.0212(3) 0.5198(5) 0.0496(17) Uani 1 1 d . . .
H23 H 0.2325 0.0054 0.4687 0.060 Uiso 1 1 calc R . .
C24 C 0.2774(6) 0.1252(3) 0.7115(4) 0.0466(17) Uani 1 1 d . . .
C25 C 0.1738(6) 0.1119(3) 0.7302(5) 0.0557(19) Uani 1 1 d . . .
H25 H 0.1208 0.0869 0.6900 0.067 Uiso 1 1 calc R . .
C26 C 0.1467(6) 0.1340(4) 0.8049(5) 0.059(2) Uani 1 1 d . . .
H26 H 0.0756 0.1239 0.8165 0.071 Uiso 1 1 calc R . .
C27 C 0.2215(7) 0.1707(3) 0.8635(5) 0.061(2) Uani 1 1 d . . .
H27 H 0.2018 0.1867 0.9150 0.074 Uiso 1 1 calc R . .
C28 C 0.3241(7) 0.1841(4) 0.8476(5) 0.064(2) Uani 1 1 d . . .
H28 H 0.3763 0.2090 0.8887 0.077 Uiso 1 1 calc R . .
C29 C 0.3534(6) 0.1616(3) 0.7717(5) 0.0564(19) Uani 1 1 d . . .
H29 H 0.4252 0.1712 0.7611 0.068 Uiso 1 1 calc R . .
C30 C 0.4469(5) 0.1597(3) 0.3565(4) 0.0487(17) Uani 1 1 d . . .
C31 C 0.4862(6) 0.2108(4) 0.3119(5) 0.062(2) Uani 1 1 d . . .
H31 H 0.5036 0.2535 0.3387 0.074 Uiso 1 1 calc R . .
C32 C 0.5003(7) 0.2004(4) 0.2286(5) 0.075(2) Uani 1 1 d . . .
H32 H 0.5288 0.2360 0.1992 0.090 Uiso 1 1 calc R . .
C33 C 0.4744(7) 0.1404(4) 0.1871(5) 0.073(2) Uani 1 1 d . . .
H33 H 0.4865 0.1340 0.1301 0.088 Uiso 1 1 calc R . .
C34 C 0.4303(6) 0.0889(4) 0.2290(5) 0.064(2) Uani 1 1 d . . .
H34 H 0.4097 0.0473 0.2004 0.076 Uiso 1 1 calc R . .
C35 C 0.4163(6) 0.0987(4) 0.3129(5) 0.0578(19) Uani 1 1 d . . .
H35 H 0.3856 0.0635 0.3415 0.069 Uiso 1 1 calc R . .
C36 C 0.5109(6) 0.2426(3) 0.5094(4) 0.0495(17) Uani 1 1 d . . .
C37 C 0.4723(6) 0.3077(3) 0.4885(4) 0.0551(19) Uani 1 1 d . . .
H37 H 0.4017 0.3143 0.4514 0.066 Uiso 1 1 calc R . .
C38 C 0.5358(7) 0.3629(4) 0.5215(5) 0.065(2) Uani 1 1 d . . .
H38 H 0.5101 0.4072 0.5052 0.078 Uiso 1 1 calc R . .
C39 C 0.6356(8) 0.3541(5) 0.5773(5) 0.073(2) Uani 1 1 d . . .
H39 H 0.6781 0.3921 0.6015 0.088 Uiso 1 1 calc R . .
C40 C 0.6744(6) 0.2896(5) 0.5986(5) 0.065(2) Uani 1 1 d . . .
H40 H 0.7447 0.2836 0.6364 0.078 Uiso 1 1 calc R . .
C41 C 0.6129(6) 0.2335(4) 0.5659(4) 0.0531(18) Uani 1 1 d . . .
H41 H 0.6398 0.1893 0.5817 0.064 Uiso 1 1 calc R . .
P3 P 0.3006(2) 0.42892(11) 0.25159(14) 0.0696(6) Uani 1 1 d . . .
F1 F 0.2913(7) 0.3560(3) 0.2166(5) 0.175(3) Uani 1 1 d . . .
F2 F 0.1995(5) 0.4189(4) 0.2962(4) 0.143(2) Uani 1 1 d . . .
F3 F 0.3807(6) 0.4047(4) 0.3338(4) 0.158(3) Uani 1 1 d . . .
F4 F 0.3968(4) 0.4415(4) 0.2046(4) 0.144(3) Uani 1 1 d . . .
F5 F 0.3054(6) 0.5036(3) 0.2831(4) 0.133(2) Uani 1 1 d . . .
F6 F 0.2154(4) 0.4523(3) 0.1665(3) 0.1039(17) Uani 1 1 d . . .
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'
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'
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
O Mo C1 78.3(2) . . ?
O Mo C3 133.9(2) . . ?
C1 Mo C3 68.4(3) . . ?
O Mo C2 100.1(2) . . ?
C1 Mo C2 36.9(2) . . ?
C3 Mo C2 35.9(2) . . ?
O Mo C5 145.9(3) . . ?
C1 Mo C5 90.3(3) . . ?
C3 Mo C5 66.7(3) . . ?
C2 Mo C5 88.6(3) . . ?
O Mo C7 85.2(2) . . ?
C1 Mo C7 37.7(2) . . ?
C3 Mo C7 87.1(3) . . ?
C2 Mo C7 68.8(2) . . ?
C5 Mo C7 67.2(3) . . ?
O Mo C6 110.4(2) . . ?
C1 Mo C6 68.8(3) . . ?
C3 Mo C6 86.6(3) . . ?
C2 Mo C6 88.2(3) . . ?
C5 Mo C6 36.4(3) . . ?
C7 Mo C6 34.8(2) . . ?
O Mo C4 167.5(2) . . ?
C1 Mo C4 89.6(3) . . ?
C3 Mo C4 35.7(3) . . ?
C2 Mo C4 68.0(3) . . ?
C5 Mo C4 35.2(3) . . ?
C7 Mo C4 86.9(3) . . ?
C6 Mo C4 66.9(3) . . ?
O Mo P2 85.08(13) . . ?
C1 Mo P2 124.2(2) . . ?
C3 Mo P2 88.1(2) . . ?
C2 Mo P2 97.24(18) . . ?
C5 Mo P2 126.8(2) . . ?
C7 Mo P2 161.20(19) . . ?
C6 Mo P2 162.5(2) . . ?
C4 Mo P2 99.7(2) . . ?
O Mo P1 78.14(12) . . ?
C1 Mo P1 144.8(2) . . ?
C3 Mo P1 144.6(2) . . ?
C2 Mo P1 176.10(18) . . ?
C5 Mo P1 94.8(2) . . ?
C7 Mo P1 114.36(19) . . ?
C6 Mo P1 95.72(19) . . ?
C4 Mo P1 114.0(2) . . ?
P2 Mo P1 79.19(6) . . ?
C2 C1 C7 127.6(6) . . ?
C2 C1 C8 116.8(6) . . ?
C7 C1 C8 112.9(6) . . ?
C2 C1 Mo 74.3(4) . . ?
C7 C1 Mo 74.3(4) . . ?
C8 C1 Mo 109.8(4) . . ?
C3 C2 C1 126.3(7) . . ?
C3 C2 Mo 71.9(4) . . ?
C1 C2 Mo 68.8(4) . . ?
C2 C3 C4 132.2(7) . . ?
C2 C3 Mo 72.2(4) . . ?
C4 C3 Mo 74.3(4) . . ?
C5 C4 C3 126.5(7) . . ?
C5 C4 Mo 70.8(4) . . ?
C3 C4 Mo 70.0(4) . . ?
C4 C5 C6 128.5(7) . . ?
C4 C5 Mo 73.9(4) . . ?
C6 C5 Mo 72.0(4) . . ?
C7 C6 C5 129.6(8) . . ?
C7 C6 Mo 72.5(4) . . ?
C5 C6 Mo 71.6(4) . . ?
C6 C7 C1 128.3(7) . . ?
C6 C7 Mo 72.7(4) . . ?
C1 C7 Mo 68.0(4) . . ?
C9 C8 C13 120.6(7) . . ?
C9 C8 C1 126.3(6) . . ?
C13 C8 C1 113.0(6) . . ?
C8 C9 C10 121.9(7) . . ?
C11 C10 C9 116.8(7) . . ?
C11 C10 C15 121.8(7) . . ?
C9 C10 C15 121.4(7) . . ?
C12 C11 C10 124.0(7) . . ?
C11 C12 C13 118.5(7) . . ?
C11 C12 C14 122.4(7) . . ?
C13 C12 C14 119.1(6) . . ?
O C13 C12 121.9(6) . . ?
O C13 C8 119.8(6) . . ?
C12 C13 C8 118.2(6) . . ?
C13 O Mo 117.1(4) . . ?
C24 P1 C18 104.7(3) . . ?
C24 P1 C16 107.4(3) . . ?
C18 P1 C16 102.7(3) . . ?
C24 P1 Mo 112.7(2) . . ?
C18 P1 Mo 121.3(2) . . ?
C16 P1 Mo 107.0(2) . . ?
C30 P2 C36 105.2(3) . . ?
C30 P2 C17 105.7(3) . . ?
C36 P2 C17 104.8(3) . . ?
C30 P2 Mo 119.0(2) . . ?
C36 P2 Mo 114.2(2) . . ?
C17 P2 Mo 106.8(2) . . ?
C17 C16 P1 109.6(5) . . ?
C16 C17 P2 108.5(4) . . ?
C19 C18 C23 118.7(6) . . ?
C19 C18 P1 120.7(5) . . ?
C23 C18 P1 120.5(5) . . ?
C20 C19 C18 119.7(7) . . ?
C21 C20 C19 120.4(7) . . ?
C20 C21 C22 120.8(7) . . ?
C21 C22 C23 119.6(7) . . ?
C22 C23 C18 120.7(7) . . ?
C29 C24 C25 117.9(6) . . ?
C29 C24 P1 122.3(5) . . ?
C25 C24 P1 119.7(5) . . ?
C26 C25 C24 121.4(7) . . ?
C25 C26 C27 120.3(7) . . ?
C28 C27 C26 119.8(7) . . ?
C27 C28 C29 120.5(7) . . ?
C24 C29 C28 119.9(7) . . ?
C31 C30 C35 118.0(7) . . ?
C31 C30 P2 121.9(5) . . ?
C35 C30 P2 119.8(5) . . ?
C32 C31 C30 120.2(7) . . ?
C33 C32 C31 121.8(7) . . ?
C32 C33 C34 119.2(7) . . ?
C35 C34 C33 119.5(7) . . ?
C34 C35 C30 121.1(7) . . ?
C37 C36 C41 119.3(6) . . ?
C37 C36 P2 118.4(5) . . ?
C41 C36 P2 122.2(5) . . ?
C38 C37 C36 120.4(7) . . ?
C39 C38 C37 120.2(8) . . ?
C38 C39 C40 119.7(7) . . ?
C39 C40 C41 121.2(7) . . ?
C40 C41 C36 119.1(7) . . ?
F3 P3 F4 92.1(4) . . ?
F3 P3 F1 89.8(4) . . ?
F4 P3 F1 89.2(5) . . ?
F3 P3 F5 93.0(4) . . ?
F4 P3 F5 91.0(4) . . ?
F1 P3 F5 177.2(4) . . ?
F3 P3 F2 90.5(4) . . ?
F4 P3 F2 177.1(4) . . ?
F1 P3 F2 92.0(4) . . ?
F5 P3 F2 87.6(4) . . ?
F3 P3 F6 178.4(4) . . ?
F4 P3 F6 89.0(3) . . ?
F1 P3 F6 89.1(4) . . ?
F5 P3 F6 88.1(3) . . ?
F2 P3 F6 88.4(3) . . ?
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
Mo O 2.039(4) . ?
Mo C1 2.203(6) . ?
Mo C3 2.270(7) . ?
Mo C2 2.274(6) . ?
Mo C5 2.287(7) . ?
Mo C7 2.288(7) . ?
Mo C6 2.292(7) . ?
Mo C4 2.327(7) . ?
Mo P2 2.5430(18) . ?
Mo P1 2.5440(18) . ?
C1 C2 1.418(9) . ?
C1 C7 1.453(10) . ?
C1 C8 1.488(9) . ?
C2 C3 1.402(9) . ?
C3 C4 1.411(10) . ?
C4 C5 1.396(11) . ?
C5 C6 1.431(11) . ?
C6 C7 1.369(9) . ?
C8 C9 1.367(9) . ?
C8 C13 1.424(9) . ?
C9 C10 1.397(10) . ?
C10 C11 1.383(10) . ?
C10 C15 1.495(10) . ?
C11 C12 1.380(10) . ?
C12 C13 1.412(9) . ?
C12 C14 1.518(9) . ?
C13 O 1.342(7) . ?
P1 C24 1.808(7) . ?
P1 C18 1.823(7) . ?
P1 C16 1.829(6) . ?
P2 C30 1.817(7) . ?
P2 C36 1.824(7) . ?
P2 C17 1.837(6) . ?
C16 C17 1.538(9) . ?
C18 C19 1.395(9) . ?
C18 C23 1.397(9) . ?
C19 C20 1.389(9) . ?
C20 C21 1.363(10) . ?
C21 C22 1.374(10) . ?
C22 C23 1.377(9) . ?
C24 C29 1.390(9) . ?
C24 C25 1.389(9) . ?
C25 C26 1.363(9) . ?
C26 C27 1.371(10) . ?
C27 C28 1.361(10) . ?
C28 C29 1.393(10) . ?
C30 C31 1.378(9) . ?
C30 C35 1.403(9) . ?
C31 C32 1.377(10) . ?
C32 C33 1.363(10) . ?
C33 C34 1.386(10) . ?
C34 C35 1.384(9) . ?
C36 C37 1.392(9) . ?
C36 C41 1.393(9) . ?
C37 C38 1.382(9) . ?
C38 C39 1.366(11) . ?
C39 C40 1.381(11) . ?
C40 C41 1.384(10) . ?
P3 F3 1.535(5) . ?
P3 F4 1.539(6) . ?
P3 F1 1.544(6) . ?
P3 F5 1.558(6) . ?
P3 F2 1.562(6) . ?
P3 F6 1.593(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O Mo C1 C2 125.1(4) . . . . ?
C3 Mo C1 C2 -22.5(4) . . . . ?
C5 Mo C1 C2 -87.2(5) . . . . ?
C7 Mo C1 C2 -137.5(6) . . . . ?
C6 Mo C1 C2 -117.4(5) . . . . ?
C4 Mo C1 C2 -52.0(4) . . . . ?
P2 Mo C1 C2 49.4(4) . . . . ?
P1 Mo C1 C2 174.0(3) . . . . ?
O Mo C1 C7 -97.4(4) . . . . ?
C3 Mo C1 C7 115.0(5) . . . . ?
C2 Mo C1 C7 137.5(6) . . . . ?
C5 Mo C1 C7 50.3(5) . . . . ?
C6 Mo C1 C7 20.2(4) . . . . ?
C4 Mo C1 C7 85.5(4) . . . . ?
P2 Mo C1 C7 -173.1(3) . . . . ?
P1 Mo C1 C7 -48.5(5) . . . . ?
O Mo C1 C8 11.7(5) . . . . ?
C3 Mo C1 C8 -135.8(6) . . . . ?
C2 Mo C1 C8 -113.4(7) . . . . ?
C5 Mo C1 C8 159.4(5) . . . . ?
C7 Mo C1 C8 109.1(7) . . . . ?
C6 Mo C1 C8 129.3(6) . . . . ?
C4 Mo C1 C8 -165.4(5) . . . . ?
P2 Mo C1 C8 -64.0(6) . . . . ?
P1 Mo C1 C8 60.6(6) . . . . ?
C7 C1 C2 C3 -9.5(11) . . . . ?
C8 C1 C2 C3 150.3(7) . . . . ?
Mo C1 C2 C3 45.7(6) . . . . ?
C7 C1 C2 Mo -55.2(6) . . . . ?
C8 C1 C2 Mo 104.6(5) . . . . ?
O Mo C2 C3 162.9(4) . . . . ?
C1 Mo C2 C3 -142.7(6) . . . . ?
C5 Mo C2 C3 -50.3(5) . . . . ?
C7 Mo C2 C3 -116.4(5) . . . . ?
C6 Mo C2 C3 -86.7(5) . . . . ?
C4 Mo C2 C3 -20.9(4) . . . . ?
P2 Mo C2 C3 76.6(4) . . . . ?
P1 Mo C2 C3 100(3) . . . . ?
O Mo C2 C1 -54.5(4) . . . . ?
C3 Mo C2 C1 142.7(6) . . . . ?
C5 Mo C2 C1 92.4(4) . . . . ?
C7 Mo C2 C1 26.3(4) . . . . ?
C6 Mo C2 C1 55.9(4) . . . . ?
C4 Mo C2 C1 121.7(5) . . . . ?
P2 Mo C2 C1 -140.7(4) . . . . ?
P1 Mo C2 C1 -117(3) . . . . ?
C1 C2 C3 C4 2.9(12) . . . . ?
Mo C2 C3 C4 47.5(8) . . . . ?
C1 C2 C3 Mo -44.6(6) . . . . ?
O Mo C3 C2 -23.8(6) . . . . ?
C1 Mo C3 C2 23.0(4) . . . . ?
C5 Mo C3 C2 123.2(5) . . . . ?
C7 Mo C3 C2 56.7(4) . . . . ?
C6 Mo C3 C2 91.6(5) . . . . ?
C4 Mo C3 C2 145.4(7) . . . . ?
P2 Mo C3 C2 -105.1(4) . . . . ?
P1 Mo C3 C2 -173.4(3) . . . . ?
O Mo C3 C4 -169.2(4) . . . . ?
C1 Mo C3 C4 -122.4(5) . . . . ?
C2 Mo C3 C4 -145.4(7) . . . . ?
C5 Mo C3 C4 -22.3(4) . . . . ?
C7 Mo C3 C4 -88.7(5) . . . . ?
C6 Mo C3 C4 -53.9(5) . . . . ?
P2 Mo C3 C4 109.5(4) . . . . ?
P1 Mo C3 C4 41.2(6) . . . . ?
C2 C3 C4 C5 -1.6(13) . . . . ?
Mo C3 C4 C5 45.2(7) . . . . ?
C2 C3 C4 Mo -46.8(7) . . . . ?
O Mo C4 C5 -104.2(12) . . . . ?
C1 Mo C4 C5 -91.1(5) . . . . ?
C3 Mo C4 C5 -142.8(7) . . . . ?
C2 Mo C4 C5 -121.8(5) . . . . ?
C7 Mo C4 C5 -53.5(5) . . . . ?
C6 Mo C4 C5 -24.0(4) . . . . ?
P2 Mo C4 C5 144.3(4) . . . . ?
P1 Mo C4 C5 61.9(5) . . . . ?
O Mo C4 C3 38.6(14) . . . . ?
C1 Mo C4 C3 51.7(5) . . . . ?
C2 Mo C4 C3 21.1(4) . . . . ?
C5 Mo C4 C3 142.8(7) . . . . ?
C7 Mo C4 C3 89.4(5) . . . . ?
C6 Mo C4 C3 118.8(5) . . . . ?
P2 Mo C4 C3 -72.9(4) . . . . ?
P1 Mo C4 C3 -155.3(4) . . . . ?
C3 C4 C5 C6 5.2(12) . . . . ?
Mo C4 C5 C6 50.1(7) . . . . ?
C3 C4 C5 Mo -44.9(7) . . . . ?
O Mo C5 C4 158.0(4) . . . . ?
C1 Mo C5 C4 88.9(5) . . . . ?
C3 Mo C5 C4 22.6(4) . . . . ?
C2 Mo C5 C4 52.0(5) . . . . ?
C7 Mo C5 C4 119.5(5) . . . . ?
C6 Mo C5 C4 140.8(7) . . . . ?
P2 Mo C5 C4 -46.0(5) . . . . ?
P1 Mo C5 C4 -126.1(4) . . . . ?
O Mo C5 C6 17.2(7) . . . . ?
C1 Mo C5 C6 -52.0(5) . . . . ?
C3 Mo C5 C6 -118.3(5) . . . . ?
C2 Mo C5 C6 -88.8(5) . . . . ?
C7 Mo C5 C6 -21.3(4) . . . . ?
C4 Mo C5 C6 -140.8(7) . . . . ?
P2 Mo C5 C6 173.2(3) . . . . ?
P1 Mo C5 C6 93.1(4) . . . . ?
C4 C5 C6 C7 -4.2(13) . . . . ?
Mo C5 C6 C7 46.6(7) . . . . ?
C4 C5 C6 Mo -50.9(7) . . . . ?
O Mo C6 C7 46.2(5) . . . . ?
C1 Mo C6 C7 -21.7(4) . . . . ?
C3 Mo C6 C7 -89.8(5) . . . . ?
C2 Mo C6 C7 -53.9(5) . . . . ?
C5 Mo C6 C7 -144.0(7) . . . . ?
C4 Mo C6 C7 -120.7(5) . . . . ?
P2 Mo C6 C7 -162.4(5) . . . . ?
P1 Mo C6 C7 125.6(4) . . . . ?
O Mo C6 C5 -169.8(4) . . . . ?
C1 Mo C6 C5 122.3(5) . . . . ?
C3 Mo C6 C5 54.2(5) . . . . ?
C2 Mo C6 C5 90.1(5) . . . . ?
C7 Mo C6 C5 144.0(7) . . . . ?
C4 Mo C6 C5 23.3(4) . . . . ?
P2 Mo C6 C5 -18.4(9) . . . . ?
P1 Mo C6 C5 -90.4(4) . . . . ?
C5 C6 C7 C1 -4.6(12) . . . . ?
Mo C6 C7 C1 41.7(6) . . . . ?
C5 C6 C7 Mo -46.3(7) . . . . ?
C2 C1 C7 C6 11.9(11) . . . . ?
C8 C1 C7 C6 -148.6(7) . . . . ?
Mo C1 C7 C6 -43.3(7) . . . . ?
C2 C1 C7 Mo 55.2(6) . . . . ?
C8 C1 C7 Mo -105.3(5) . . . . ?
O Mo C7 C6 -137.3(5) . . . . ?
C1 Mo C7 C6 145.7(7) . . . . ?
C3 Mo C7 C6 88.2(5) . . . . ?
C2 Mo C7 C6 119.9(5) . . . . ?
C5 Mo C7 C6 22.2(5) . . . . ?
C4 Mo C7 C6 52.4(5) . . . . ?
P2 Mo C7 C6 163.7(5) . . . . ?
P1 Mo C7 C6 -62.6(5) . . . . ?
O Mo C7 C1 77.0(4) . . . . ?
C3 Mo C7 C1 -57.5(4) . . . . ?
C2 Mo C7 C1 -25.8(4) . . . . ?
C5 Mo C7 C1 -123.5(5) . . . . ?
C6 Mo C7 C1 -145.7(7) . . . . ?
C4 Mo C7 C1 -93.3(4) . . . . ?
P2 Mo C7 C1 18.0(8) . . . . ?
P1 Mo C7 C1 151.7(3) . . . . ?
C2 C1 C8 C9 83.7(9) . . . . ?
C7 C1 C8 C9 -113.6(8) . . . . ?
Mo C1 C8 C9 165.6(6) . . . . ?
C2 C1 C8 C13 -92.2(7) . . . . ?
C7 C1 C8 C13 70.5(7) . . . . ?
Mo C1 C8 C13 -10.3(7) . . . . ?
C13 C8 C9 C10 -0.9(12) . . . . ?
C1 C8 C9 C10 -176.4(7) . . . . ?
C8 C9 C10 C11 -0.2(12) . . . . ?
C8 C9 C10 C15 178.2(8) . . . . ?
C9 C10 C11 C12 1.1(12) . . . . ?
C15 C10 C11 C12 -177.3(8) . . . . ?
C10 C11 C12 C13 -0.8(12) . . . . ?
C10 C11 C12 C14 178.5(7) . . . . ?
C11 C12 C13 O 175.9(6) . . . . ?
C14 C12 C13 O -3.4(10) . . . . ?
C11 C12 C13 C8 -0.4(10) . . . . ?
C14 C12 C13 C8 -179.7(6) . . . . ?
C9 C8 C13 O -175.2(6) . . . . ?
C1 C8 C13 O 0.9(9) . . . . ?
C9 C8 C13 C12 1.2(10) . . . . ?
C1 C8 C13 C12 177.3(6) . . . . ?
C12 C13 O Mo -166.0(5) . . . . ?
C8 C13 O Mo 10.3(8) . . . . ?
C1 Mo O C13 -12.1(5) . . . . ?
C3 Mo O C13 31.7(6) . . . . ?
C2 Mo O C13 17.8(5) . . . . ?
C5 Mo O C13 -84.8(6) . . . . ?
C7 Mo O C13 -49.6(5) . . . . ?
C6 Mo O C13 -74.0(5) . . . . ?
C4 Mo O C13 1.3(14) . . . . ?
P2 Mo O C13 114.3(4) . . . . ?
P1 Mo O C13 -165.8(4) . . . . ?
O Mo P1 C24 42.7(3) . . . . ?
C1 Mo P1 C24 -6.2(4) . . . . ?
C3 Mo P1 C24 -159.2(4) . . . . ?
C2 Mo P1 C24 106(3) . . . . ?
C5 Mo P1 C24 -103.6(3) . . . . ?
C7 Mo P1 C24 -36.4(3) . . . . ?
C6 Mo P1 C24 -67.0(3) . . . . ?
C4 Mo P1 C24 -134.2(3) . . . . ?
P2 Mo P1 C24 129.9(3) . . . . ?
O Mo P1 C18 167.8(3) . . . . ?
C1 Mo P1 C18 118.9(4) . . . . ?
C3 Mo P1 C18 -34.0(4) . . . . ?
C2 Mo P1 C18 -129(3) . . . . ?
C5 Mo P1 C18 21.6(3) . . . . ?
C7 Mo P1 C18 88.7(3) . . . . ?
C6 Mo P1 C18 58.1(3) . . . . ?
C4 Mo P1 C18 -9.1(4) . . . . ?
P2 Mo P1 C18 -105.0(3) . . . . ?
O Mo P1 C16 -75.1(3) . . . . ?
C1 Mo P1 C16 -124.0(4) . . . . ?
C3 Mo P1 C16 83.0(4) . . . . ?
C2 Mo P1 C16 -12(3) . . . . ?
C5 Mo P1 C16 138.6(3) . . . . ?
C7 Mo P1 C16 -154.2(3) . . . . ?
C6 Mo P1 C16 175.2(3) . . . . ?
C4 Mo P1 C16 107.9(3) . . . . ?
P2 Mo P1 C16 12.1(2) . . . . ?
O Mo P2 C30 -146.6(3) . . . . ?
C1 Mo P2 C30 -74.3(3) . . . . ?
C3 Mo P2 C30 -12.2(3) . . . . ?
C2 Mo P2 C30 -47.0(3) . . . . ?
C5 Mo P2 C30 46.7(4) . . . . ?
C7 Mo P2 C30 -87.5(6) . . . . ?
C6 Mo P2 C30 60.2(7) . . . . ?
C4 Mo P2 C30 21.8(3) . . . . ?
P1 Mo P2 C30 134.6(3) . . . . ?
O Mo P2 C36 -21.3(3) . . . . ?
C1 Mo P2 C36 50.9(3) . . . . ?
C3 Mo P2 C36 113.1(3) . . . . ?
C2 Mo P2 C36 78.3(3) . . . . ?
C5 Mo P2 C36 171.9(4) . . . . ?
C7 Mo P2 C36 37.8(6) . . . . ?
C6 Mo P2 C36 -174.5(7) . . . . ?
C4 Mo P2 C36 147.1(3) . . . . ?
P1 Mo P2 C36 -100.1(3) . . . . ?
O Mo P2 C17 94.1(3) . . . . ?
C1 Mo P2 C17 166.3(3) . . . . ?
C3 Mo P2 C17 -131.5(3) . . . . ?
C2 Mo P2 C17 -166.4(3) . . . . ?
C5 Mo P2 C17 -72.7(4) . . . . ?
C7 Mo P2 C17 153.1(6) . . . . ?
C6 Mo P2 C17 -59.2(7) . . . . ?
C4 Mo P2 C17 -97.6(3) . . . . ?
P1 Mo P2 C17 15.2(2) . . . . ?
C24 P1 C16 C17 -165.8(4) . . . . ?
C18 P1 C16 C17 84.2(5) . . . . ?
Mo P1 C16 C17 -44.5(5) . . . . ?
P1 C16 C17 P2 60.4(5) . . . . ?
C30 P2 C17 C16 -174.4(4) . . . . ?
C36 P2 C17 C16 74.7(5) . . . . ?
Mo P2 C17 C16 -46.8(5) . . . . ?
C24 P1 C18 C19 -31.2(6) . . . . ?
C16 P1 C18 C19 80.8(6) . . . . ?
Mo P1 C18 C19 -160.0(5) . . . . ?
C24 P1 C18 C23 153.8(5) . . . . ?
C16 P1 C18 C23 -94.2(6) . . . . ?
Mo P1 C18 C23 25.1(6) . . . . ?
C23 C18 C19 C20 -0.6(10) . . . . ?
P1 C18 C19 C20 -175.7(5) . . . . ?
C18 C19 C20 C21 0.4(11) . . . . ?
C19 C20 C21 C22 0.1(11) . . . . ?
C20 C21 C22 C23 -0.3(11) . . . . ?
C21 C22 C23 C18 0.1(10) . . . . ?
C19 C18 C23 C22 0.4(10) . . . . ?
P1 C18 C23 C22 175.4(5) . . . . ?
C18 P1 C24 C29 129.5(5) . . . . ?
C16 P1 C24 C29 20.9(6) . . . . ?
Mo P1 C24 C29 -96.8(5) . . . . ?
C18 P1 C24 C25 -54.6(6) . . . . ?
C16 P1 C24 C25 -163.2(5) . . . . ?
Mo P1 C24 C25 79.1(5) . . . . ?
C29 C24 C25 C26 0.3(10) . . . . ?
P1 C24 C25 C26 -175.8(5) . . . . ?
C24 C25 C26 C27 0.6(11) . . . . ?
C25 C26 C27 C28 -1.2(11) . . . . ?
C26 C27 C28 C29 0.9(11) . . . . ?
C25 C24 C29 C28 -0.6(10) . . . . ?
P1 C24 C29 C28 175.3(5) . . . . ?
C27 C28 C29 C24 0.0(11) . . . . ?
C36 P2 C30 C31 -23.2(7) . . . . ?
C17 P2 C30 C31 -133.7(6) . . . . ?
Mo P2 C30 C31 106.3(6) . . . . ?
C36 P2 C30 C35 162.5(6) . . . . ?
C17 P2 C30 C35 51.9(6) . . . . ?
Mo P2 C30 C35 -68.0(6) . . . . ?
C35 C30 C31 C32 -3.5(11) . . . . ?
P2 C30 C31 C32 -177.9(6) . . . . ?
C30 C31 C32 C33 1.2(13) . . . . ?
C31 C32 C33 C34 1.5(13) . . . . ?
C32 C33 C34 C35 -1.9(12) . . . . ?
C33 C34 C35 C30 -0.5(11) . . . . ?
C31 C30 C35 C34 3.1(10) . . . . ?
P2 C30 C35 C34 177.7(5) . . . . ?
C30 P2 C36 C37 82.4(6) . . . . ?
C17 P2 C36 C37 -166.3(5) . . . . ?
Mo P2 C36 C37 -49.8(6) . . . . ?
C30 P2 C36 C41 -100.3(6) . . . . ?
C17 P2 C36 C41 10.9(7) . . . . ?
Mo P2 C36 C41 127.4(5) . . . . ?
C41 C36 C37 C38 1.9(10) . . . . ?
P2 C36 C37 C38 179.2(5) . . . . ?
C36 C37 C38 C39 -2.3(11) . . . . ?
C37 C38 C39 C40 2.1(12) . . . . ?
C38 C39 C40 C41 -1.5(12) . . . . ?
C39 C40 C41 C36 1.1(11) . . . . ?
C37 C36 C41 C40 -1.2(10) . . . . ?
P2 C36 C41 C40 -178.4(5) . . . . ?
