#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/74/4317411.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_4317411
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            'C43 H38 Mo O3 P2'
_chemical_formula_weight         760.61
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.62(1)
_cell_angle_beta                 98.02(1)
_cell_angle_gamma                119.01(1)
_cell_formula_units_Z            2
_cell_length_a                   10.202(1)
_cell_length_b                   10.211(1)
_cell_length_c                   19.783(1)
_cell_measurement_temperature    198(2)
_cell_volume                     1769.3(3)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11933
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.7529
_exptl_absorpt_correction_type   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    'refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.351
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0244P)²+1.6267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                6794
_reflns_number_total             7988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010902g_5.cif
_cod_data_source_block           compound13
_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_database_code               4317411
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.17458(2) 0.38976(2) 0.290519(10) 0.01672(6) Uani 1 1 d . . .
C1 C 0.4067(2) 0.5649(2) 0.25606(12) 0.0201(4) Uani 1 1 d . . .
C2 C 0.5086(2) 0.7054(3) 0.30110(12) 0.0252(5) Uani 1 1 d . . .
H2 H 0.5221 0.7936 0.2817 0.030 Uiso 1 1 calc R . .
C3 C 0.5868(3) 0.7320(3) 0.36530(13) 0.0322(6) Uani 1 1 d . . .
H3 H 0.6532 0.8353 0.3832 0.039 Uiso 1 1 calc R . .
C4 C 0.5834(3) 0.6248(3) 0.41052(14) 0.0351(6) Uani 1 1 d . . .
H4 H 0.6462 0.6656 0.4548 0.042 Uiso 1 1 calc R . .
C5 C 0.5016(3) 0.4737(3) 0.39744(14) 0.0334(6) Uani 1 1 d . . .
H5 H 0.5071 0.4214 0.4353 0.040 Uiso 1 1 calc R . .
C6 C 0.4060(3) 0.3787(3) 0.33399(13) 0.0269(5) Uani 1 1 d . . .
H6 H 0.3435 0.2745 0.3373 0.032 Uiso 1 1 calc R . .
C7 C 0.3952(2) 0.4229(2) 0.26807(12) 0.0219(5) Uani 1 1 d . . .
H7 H 0.3794 0.3548 0.2294 0.026 Uiso 1 1 calc R . .
C8 C 0.3634(2) 0.5778(2) 0.18242(11) 0.0202(4) Uani 1 1 d . . .
C9 C 0.4644(3) 0.6892(3) 0.14783(12) 0.0236(5) Uani 1 1 d . . .
H9 H 0.5611 0.7646 0.1727 0.028 Uiso 1 1 calc R . .
C10 C 0.4267(3) 0.6921(3) 0.07818(13) 0.0279(5) Uani 1 1 d . . .
C11 C 0.2843(3) 0.5803(3) 0.04316(13) 0.0298(5) Uani 1 1 d . . .
H11 H 0.2571 0.5808 -0.0047 0.036 Uiso 1 1 calc R . .
C12 C 0.1805(3) 0.4682(3) 0.07544(12) 0.0270(5) Uani 1 1 d . . .
C13 C 0.2196(2) 0.4669(2) 0.14626(11) 0.0197(4) Uani 1 1 d . . .
O13 O 0.12001(16) 0.36471(16) 0.17921(8) 0.0211(3) Uani 1 1 d . . .
C14 C 0.0262(3) 0.3490(3) 0.03702(14) 0.0398(6) Uani 1 1 d . . .
H14A H 0.0092 0.3740 -0.0095 0.060 Uiso 1 1 calc R . .
H14B H -0.0527 0.3446 0.0615 0.060 Uiso 1 1 calc R . .
H14C H 0.0215 0.2507 0.0340 0.060 Uiso 1 1 calc R . .
C15 C 0.5376(3) 0.8112(3) 0.04040(15) 0.0427(7) Uani 1 1 d . . .
H15A H 0.5298 0.7653 -0.0056 0.064 Uiso 1 1 calc R . .
H15B H 0.6418 0.8528 0.0661 0.064 Uiso 1 1 calc R . .
H15C H 0.5128 0.8923 0.0363 0.064 Uiso 1 1 calc R . .
C16 C 0.2055(2) 0.5921(3) 0.31694(12) 0.0238(5) Uani 1 1 d . . .
O16 O 0.2236(2) 0.70747(19) 0.33911(11) 0.0393(5) Uani 1 1 d . . .
C17 C 0.1898(3) 0.3973(2) 0.39065(12) 0.0242(5) Uani 1 1 d . . .
O17 O 0.2009(2) 0.4109(2) 0.44985(9) 0.0381(4) Uani 1 1 d . . .
C18 C -0.1866(3) 0.1258(2) 0.19767(12) 0.0257(5) Uani 1 1 d . . .
H18A H -0.2990 0.0794 0.1872 0.031 Uiso 1 1 calc R . .
H18B H -0.1479 0.1511 0.1541 0.031 Uiso 1 1 calc R . .
C19 C -0.1444(3) 0.0131(3) 0.22750(13) 0.0271(5) Uani 1 1 d . . .
H19A H -0.1680 -0.0674 0.1902 0.033 Uiso 1 1 calc R . .
H19B H -0.2080 -0.0349 0.2622 0.033 Uiso 1 1 calc R . .
P1 P 0.05911(6) 0.10060(6) 0.26813(3) 0.02050(12) Uani 1 1 d . . .
C20 C 0.1420(3) 0.0391(2) 0.20637(13) 0.0245(5) Uani 1 1 d . . .
C21 C 0.1269(3) 0.0705(3) 0.13895(14) 0.0362(6) Uani 1 1 d . . .
H21 H 0.0735 0.1225 0.1256 0.043 Uiso 1 1 calc R . .
C22 C 0.1900(4) 0.0259(3) 0.09110(16) 0.0464(8) Uani 1 1 d . . .
H22 H 0.1792 0.0475 0.0451 0.056 Uiso 1 1 calc R . .
C23 C 0.2678(3) -0.0491(3) 0.10983(17) 0.0473(8) Uani 1 1 d . . .
H23 H 0.3100 -0.0798 0.0768 0.057 Uiso 1 1 calc R . .
C24 C 0.2845(3) -0.0796(3) 0.17628(17) 0.0437(7) Uani 1 1 d . . .
H24 H 0.3389 -0.1309 0.1892 0.052 Uiso 1 1 calc R . .
C25 C 0.2221(3) -0.0357(3) 0.22480(15) 0.0338(6) Uani 1 1 d . . .
H25 H 0.2344 -0.0569 0.2708 0.041 Uiso 1 1 calc R . .
C26 C 0.0496(3) -0.0146(3) 0.33710(13) 0.0282(5) Uani 1 1 d . . .
C27 C 0.1369(4) 0.0479(3) 0.40150(15) 0.0421(7) Uani 1 1 d . . .
H27 H 0.2068 0.1534 0.4105 0.051 Uiso 1 1 calc R . .
C28 C 0.1237(4) -0.0424(4) 0.45375(17) 0.0579(9) Uani 1 1 d . . .
H28 H 0.1847 0.0013 0.4982 0.069 Uiso 1 1 calc R . .
C29 C 0.0221(4) -0.1946(4) 0.4408(2) 0.0578(10) Uani 1 1 d . . .
H29 H 0.0121 -0.2560 0.4765 0.069 Uiso 1 1 calc R . .
C30 C -0.0640(4) -0.2580(3) 0.3770(2) 0.0523(9) Uani 1 1 d . . .
H30 H -0.1337 -0.3636 0.3685 0.063 Uiso 1 1 calc R . .
C31 C -0.0514(3) -0.1704(3) 0.32433(17) 0.0396(7) Uani 1 1 d . . .
H31 H -0.1110 -0.2158 0.2797 0.048 Uiso 1 1 calc R . .
P2 P -0.10579(6) 0.29847(6) 0.25813(3) 0.02014(12) Uani 1 1 d . . .
C32 C -0.2194(3) 0.2478(2) 0.32606(12) 0.0237(5) Uani 1 1 d . . .
C33 C -0.3612(3) 0.1181(3) 0.31925(15) 0.0325(6) Uani 1 1 d . . .
H33 H -0.4037 0.0514 0.2773 0.039 Uiso 1 1 calc R . .
C34 C -0.4411(3) 0.0852(3) 0.37308(16) 0.0413(7) Uani 1 1 d . . .
H34 H -0.5373 -0.0043 0.3680 0.050 Uiso 1 1 calc R . .
C35 C -0.3822(3) 0.1809(3) 0.43349(16) 0.0444(7) Uani 1 1 d . . .
H35 H -0.4374 0.1580 0.4702 0.053 Uiso 1 1 calc R . .
C36 C -0.2421(3) 0.3112(3) 0.44103(15) 0.0428(7) Uani 1 1 d . . .
H36 H -0.2017 0.3783 0.4828 0.051 Uiso 1 1 calc R . .
C37 C -0.1608(3) 0.3440(3) 0.38790(14) 0.0321(6) Uani 1 1 d . . .
H37 H -0.0640 0.4330 0.3937 0.038 Uiso 1 1 calc R . .
C38 C -0.1679(3) 0.4125(3) 0.20891(12) 0.0240(5) Uani 1 1 d . . .
C39 C -0.3231(3) 0.3639(3) 0.19078(14) 0.0352(6) Uani 1 1 d . . .
H39 H -0.3957 0.2749 0.2062 0.042 Uiso 1 1 calc R . .
C40 C -0.3718(3) 0.4448(3) 0.15049(15) 0.0403(7) Uani 1 1 d . . .
H40 H -0.4777 0.4111 0.1383 0.048 Uiso 1 1 calc R . .
C41 C -0.2674(3) 0.5741(3) 0.12795(14) 0.0357(6) Uani 1 1 d . . .
H41 H -0.3013 0.6293 0.1002 0.043 Uiso 1 1 calc R . .
C42 C -0.1139(3) 0.6232(3) 0.14568(13) 0.0313(5) Uani 1 1 d . . .
H42 H -0.0418 0.7128 0.1305 0.038 Uiso 1 1 calc R . .
C43 C -0.0643(3) 0.5421(3) 0.18574(13) 0.0271(5) Uani 1 1 d . . .
H43 H 0.0417 0.5758 0.1973 0.033 Uiso 1 1 calc R . .
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'
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
C17 Mo C16 78.19(9) . . ?
C17 Mo O13 171.14(7) . . ?
C16 Mo O13 102.30(8) . . ?
C17 Mo C7 106.75(9) . . ?
C16 Mo C7 106.51(9) . . ?
O13 Mo C7 81.70(7) . . ?
C17 Mo C1 113.46(9) . . ?
C16 Mo C1 73.75(8) . . ?
O13 Mo C1 74.92(7) . . ?
C7 Mo C1 35.87(7) . . ?
C17 Mo C6 74.10(9) . . ?
C16 Mo C6 110.32(9) . . ?
O13 Mo C6 113.56(7) . . ?
C7 Mo C6 34.55(8) . . ?
C1 Mo C6 62.06(7) . . ?
C17 Mo P2 98.38(7) . . ?
C16 Mo P2 88.08(7) . . ?
O13 Mo P2 72.84(4) . . ?
C7 Mo P2 152.93(6) . . ?
C1 Mo P2 138.34(5) . . ?
C6 Mo P2 157.59(5) . . ?
C17 Mo P1 94.73(7) . . ?
C16 Mo P1 163.03(6) . . ?
O13 Mo P1 82.35(4) . . ?
C7 Mo P1 90.25(6) . . ?
C1 Mo P1 123.13(6) . . ?
C6 Mo P1 81.94(6) . . ?
P2 Mo P1 77.62(2) . . ?
C7 C1 C2 123.7(2) . . ?
C7 C1 C8 114.8(2) . . ?
C2 C1 C8 116.55(18) . . ?
C7 C1 Mo 65.50(11) . . ?
C2 C1 Mo 118.27(15) . . ?
C8 C1 Mo 105.87(13) . . ?
C3 C2 C1 131.1(2) . . ?
C2 C3 C4 128.5(2) . . ?
C5 C4 C3 127.4(2) . . ?
C4 C5 C6 129.4(2) . . ?
C7 C6 C5 127.5(2) . . ?
C7 C6 Mo 63.56(12) . . ?
C5 C6 Mo 117.69(16) . . ?
C6 C7 C1 123.6(2) . . ?
C6 C7 Mo 81.89(13) . . ?
C1 C7 Mo 78.63(12) . . ?
C9 C8 C13 119.7(2) . . ?
C9 C8 C1 122.3(2) . . ?
C13 C8 C1 117.84(18) . . ?
C10 C9 C8 121.5(2) . . ?
C9 C10 C11 117.9(2) . . ?
C9 C10 C15 121.5(2) . . ?
C11 C10 C15 120.6(2) . . ?
C12 C11 C10 122.5(2) . . ?
C11 C12 C13 119.1(2) . . ?
C11 C12 C14 121.9(2) . . ?
C13 C12 C14 119.0(2) . . ?
O13 C13 C8 120.2(2) . . ?
O13 C13 C12 120.5(2) . . ?
C8 C13 C12 119.28(19) . . ?
C13 O13 Mo 118.41(14) . . ?
O16 C16 Mo 173.2(2) . . ?
O17 C17 Mo 175.8(2) . . ?
C19 C18 P2 111.02(17) . . ?
C18 C19 P1 113.15(15) . . ?
C26 P1 C20 103.21(11) . . ?
C26 P1 C19 101.50(11) . . ?
C20 P1 C19 103.86(11) . . ?
C26 P1 Mo 122.80(9) . . ?
C20 P1 Mo 114.10(7) . . ?
C19 P1 Mo 109.20(8) . . ?
C25 C20 C21 118.9(2) . . ?
C25 C20 P1 122.17(19) . . ?
C21 C20 P1 118.96(18) . . ?
C22 C21 C20 120.1(3) . . ?
C23 C22 C21 120.5(3) . . ?
C24 C23 C22 120.0(3) . . ?
C23 C24 C25 120.2(3) . . ?
C20 C25 C24 120.4(3) . . ?
C27 C26 C31 119.2(2) . . ?
C27 C26 P1 121.70(19) . . ?
C31 C26 P1 119.1(2) . . ?
C26 C27 C28 120.4(3) . . ?
C29 C28 C27 119.8(3) . . ?
C30 C29 C28 120.3(3) . . ?
C29 C30 C31 120.7(3) . . ?
C30 C31 C26 119.6(3) . . ?
C32 P2 C18 105.58(11) . . ?
C32 P2 C38 104.10(10) . . ?
C18 P2 C38 101.64(11) . . ?
C32 P2 Mo 118.24(8) . . ?
C18 P2 Mo 106.39(8) . . ?
C38 P2 Mo 118.96(7) . . ?
C37 C32 C33 118.4(2) . . ?
C37 C32 P2 118.16(17) . . ?
C33 C32 P2 123.49(19) . . ?
C34 C33 C32 120.7(3) . . ?
C35 C34 C33 120.3(3) . . ?
C34 C35 C36 119.9(2) . . ?
C37 C36 C35 120.2(3) . . ?
C36 C37 C32 120.6(2) . . ?
C43 C38 C39 118.9(2) . . ?
C43 C38 P2 121.25(18) . . ?
C39 C38 P2 119.74(18) . . ?
C40 C39 C38 120.3(2) . . ?
C41 C40 C39 120.3(2) . . ?
C42 C41 C40 119.9(2) . . ?
C41 C42 C43 120.1(2) . . ?
C38 C43 C42 120.5(2) . . ?
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 C17 1.960(2) . ?
Mo C16 1.965(2) . ?
Mo O13 2.1662(15) . ?
Mo C7 2.221(2) . ?
Mo C1 2.393(2) . ?
Mo C6 2.455(2) . ?
Mo P2 2.5117(7) . ?
Mo P1 2.5813(7) . ?
C1 C7 1.430(3) . ?
C1 C2 1.453(3) . ?
C1 C8 1.493(3) . ?
C2 C3 1.341(3) . ?
C3 C4 1.435(4) . ?
C4 C5 1.341(4) . ?
C5 C6 1.448(4) . ?
C6 C7 1.407(3) . ?
C8 C9 1.398(3) . ?
C8 C13 1.403(3) . ?
C9 C10 1.384(3) . ?
C10 C11 1.390(4) . ?
C10 C15 1.517(3) . ?
C11 C12 1.385(3) . ?
C12 C13 1.405(3) . ?
C12 C14 1.504(3) . ?
C13 O13 1.329(2) . ?
C16 O16 1.155(3) . ?
C17 O17 1.156(3) . ?
C18 C19 1.527(3) . ?
C18 P2 1.828(2) . ?
C19 P1 1.850(2) . ?
P1 C26 1.824(2) . ?
P1 C20 1.827(2) . ?
C20 C25 1.390(3) . ?
C20 C21 1.391(4) . ?
C21 C22 1.390(4) . ?
C22 C23 1.374(4) . ?
C23 C24 1.371(4) . ?
C24 C25 1.392(4) . ?
C26 C27 1.372(4) . ?
C26 C31 1.399(3) . ?
C27 C28 1.394(4) . ?
C28 C29 1.372(5) . ?
C29 C30 1.359(5) . ?
C30 C31 1.384(4) . ?
P2 C32 1.826(2) . ?
P2 C38 1.831(2) . ?
C32 C37 1.391(4) . ?
C32 C33 1.391(3) . ?
C33 C34 1.386(4) . ?
C34 C35 1.366(4) . ?
C35 C36 1.383(4) . ?
C36 C37 1.383(4) . ?
C38 C43 1.383(3) . ?
C38 C39 1.395(3) . ?
C39 C40 1.382(4) . ?
C40 C41 1.378(4) . ?
C41 C42 1.377(4) . ?
C42 C43 1.387(3) . ?
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
C17 Mo C1 C7 86.33(15) . . . . ?
C16 Mo C1 C7 155.30(16) . . . . ?
O13 Mo C1 C7 -96.74(14) . . . . ?
C6 Mo C1 C7 30.96(14) . . . . ?
P2 Mo C1 C7 -137.05(12) . . . . ?
P1 Mo C1 C7 -26.65(15) . . . . ?
C17 Mo C1 C2 -30.29(19) . . . . ?
C16 Mo C1 C2 38.67(17) . . . . ?
O13 Mo C1 C2 146.63(18) . . . . ?
C7 Mo C1 C2 -116.6(2) . . . . ?
C6 Mo C1 C2 -85.67(18) . . . . ?
P2 Mo C1 C2 106.33(17) . . . . ?
P1 Mo C1 C2 -143.28(15) . . . . ?
C17 Mo C1 C8 -163.17(14) . . . . ?
C16 Mo C1 C8 -94.21(15) . . . . ?
O13 Mo C1 C8 13.75(13) . . . . ?
C7 Mo C1 C8 110.5(2) . . . . ?
C6 Mo C1 C8 141.45(16) . . . . ?
P2 Mo C1 C8 -26.55(18) . . . . ?
P1 Mo C1 C8 83.84(14) . . . . ?
C7 C1 C2 C3 -14.0(4) . . . . ?
C8 C1 C2 C3 -167.9(2) . . . . ?
Mo C1 C2 C3 64.1(3) . . . . ?
C1 C2 C3 C4 -4.8(5) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 5.5(5) . . . . ?
C4 C5 C6 C7 10.7(4) . . . . ?
C4 C5 C6 Mo -66.0(3) . . . . ?
C17 Mo C6 C7 -160.38(16) . . . . ?
C16 Mo C6 C7 -89.80(16) . . . . ?
O13 Mo C6 C7 24.35(15) . . . . ?
C1 Mo C6 C7 -32.10(14) . . . . ?
P2 Mo C6 C7 126.66(15) . . . . ?
P1 Mo C6 C7 102.33(14) . . . . ?
C17 Mo C6 C5 -39.96(17) . . . . ?
C16 Mo C6 C5 30.62(19) . . . . ?
O13 Mo C6 C5 144.78(16) . . . . ?
C7 Mo C6 C5 120.4(2) . . . . ?
C1 Mo C6 C5 88.33(18) . . . . ?
P2 Mo C6 C5 -112.91(19) . . . . ?
P1 Mo C6 C5 -137.25(17) . . . . ?
C5 C6 C7 C1 -35.3(4) . . . . ?
Mo C6 C7 C1 70.51(19) . . . . ?
C5 C6 C7 Mo -105.8(2) . . . . ?
C2 C1 C7 C6 36.6(3) . . . . ?
C8 C1 C7 C6 -169.08(19) . . . . ?
Mo C1 C7 C6 -72.17(19) . . . . ?
C2 C1 C7 Mo 108.7(2) . . . . ?
C8 C1 C7 Mo -96.91(16) . . . . ?
C17 Mo C7 C6 19.71(16) . . . . ?
C16 Mo C7 C6 102.02(15) . . . . ?
O13 Mo C7 C6 -157.54(14) . . . . ?
C1 Mo C7 C6 126.8(2) . . . . ?
P2 Mo C7 C6 -137.76(13) . . . . ?
P1 Mo C7 C6 -75.31(14) . . . . ?
C17 Mo C7 C1 -107.05(14) . . . . ?
C16 Mo C7 C1 -24.74(16) . . . . ?
O13 Mo C7 C1 75.70(13) . . . . ?
C6 Mo C7 C1 -126.8(2) . . . . ?
P2 Mo C7 C1 95.49(17) . . . . ?
P1 Mo C7 C1 157.93(13) . . . . ?
C7 C1 C8 C9 -121.3(2) . . . . ?
C2 C1 C8 C9 35.0(3) . . . . ?
Mo C1 C8 C9 168.79(17) . . . . ?
C7 C1 C8 C13 54.1(3) . . . . ?
C2 C1 C8 C13 -149.6(2) . . . . ?
Mo C1 C8 C13 -15.8(2) . . . . ?
C13 C8 C9 C10 -0.7(3) . . . . ?
C1 C8 C9 C10 174.7(2) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C8 C9 C10 C15 -178.8(2) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C15 C10 C11 C12 179.0(2) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C10 C11 C12 C14 179.3(2) . . . . ?
C9 C8 C13 O13 -176.89(19) . . . . ?
C1 C8 C13 O13 7.5(3) . . . . ?
C9 C8 C13 C12 1.1(3) . . . . ?
C1 C8 C13 C12 -174.5(2) . . . . ?
C11 C12 C13 O13 177.1(2) . . . . ?
C14 C12 C13 O13 -2.0(3) . . . . ?
C11 C12 C13 C8 -0.9(3) . . . . ?
C14 C12 C13 C8 -180.0(2) . . . . ?
C8 C13 O13 Mo 7.1(3) . . . . ?
C12 C13 O13 Mo -170.86(16) . . . . ?
C17 Mo O13 C13 149.4(5) . . . . ?
C16 Mo O13 C13 57.26(16) . . . . ?
C7 Mo O13 C13 -47.94(15) . . . . ?
C1 Mo O13 C13 -11.92(14) . . . . ?
C6 Mo O13 C13 -61.61(16) . . . . ?
P2 Mo O13 C13 141.33(15) . . . . ?
P1 Mo O13 C13 -139.32(14) . . . . ?
C17 Mo C16 O16 -2.0(16) . . . . ?
O13 Mo C16 O16 168.9(16) . . . . ?
C7 Mo C16 O16 -106.2(16) . . . . ?
C1 Mo C16 O16 -121.0(16) . . . . ?
C6 Mo C16 O16 -70.0(16) . . . . ?
P2 Mo C16 O16 96.9(16) . . . . ?
P1 Mo C16 O16 64.6(17) . . . . ?
C16 Mo C17 O17 -5(3) . . . . ?
O13 Mo C17 O17 -99(3) . . . . ?
C7 Mo C17 O17 99(3) . . . . ?
C1 Mo C17 O17 61(3) . . . . ?
C6 Mo C17 O17 110(3) . . . . ?
P2 Mo C17 O17 -91(3) . . . . ?
P1 Mo C17 O17 -169(3) . . . . ?
P2 C18 C19 P1 -45.3(2) . . . . ?
C18 C19 P1 C26 147.66(18) . . . . ?
C18 C19 P1 C20 -105.45(18) . . . . ?
C18 C19 P1 Mo 16.65(19) . . . . ?
C17 Mo P1 C26 -10.21(11) . . . . ?
C16 Mo P1 C26 -74.6(3) . . . . ?
O13 Mo P1 C26 178.21(10) . . . . ?
C7 Mo P1 C26 96.63(11) . . . . ?
C1 Mo P1 C26 111.86(11) . . . . ?
C6 Mo P1 C26 62.98(11) . . . . ?
P2 Mo P1 C26 -107.77(9) . . . . ?
C17 Mo P1 C20 -136.10(11) . . . . ?
C16 Mo P1 C20 159.5(3) . . . . ?
O13 Mo P1 C20 52.32(10) . . . . ?
C7 Mo P1 C20 -29.27(11) . . . . ?
C1 Mo P1 C20 -14.03(11) . . . . ?
C6 Mo P1 C20 -62.92(10) . . . . ?
P2 Mo P1 C20 126.34(9) . . . . ?
C17 Mo P1 C19 108.20(11) . . . . ?
C16 Mo P1 C19 43.8(3) . . . . ?
O13 Mo P1 C19 -63.39(9) . . . . ?
C7 Mo P1 C19 -144.97(10) . . . . ?
C1 Mo P1 C19 -129.73(11) . . . . ?
C6 Mo P1 C19 -178.62(10) . . . . ?
P2 Mo P1 C19 10.63(9) . . . . ?
C26 P1 C20 C25 -19.3(2) . . . . ?
C19 P1 C20 C25 -124.9(2) . . . . ?
Mo P1 C20 C25 116.29(19) . . . . ?
C26 P1 C20 C21 161.9(2) . . . . ?
C19 P1 C20 C21 56.3(2) . . . . ?
Mo P1 C20 C21 -62.5(2) . . . . ?
C25 C20 C21 C22 0.7(4) . . . . ?
P1 C20 C21 C22 179.5(2) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C21 C20 C25 C24 -0.7(4) . . . . ?
P1 C20 C25 C24 -179.5(2) . . . . ?
C23 C24 C25 C20 0.2(4) . . . . ?
C20 P1 C26 C27 113.3(2) . . . . ?
C19 P1 C26 C27 -139.3(2) . . . . ?
Mo P1 C26 C27 -17.3(2) . . . . ?
C20 P1 C26 C31 -67.9(2) . . . . ?
C19 P1 C26 C31 39.5(2) . . . . ?
Mo P1 C26 C31 161.53(16) . . . . ?
C31 C26 C27 C28 -0.8(4) . . . . ?
P1 C26 C27 C28 178.0(2) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C27 C28 C29 C30 0.9(5) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 C26 -0.9(4) . . . . ?
C27 C26 C31 C30 1.4(4) . . . . ?
P1 C26 C31 C30 -177.4(2) . . . . ?
C19 C18 P2 C32 -73.33(17) . . . . ?
C19 C18 P2 C38 178.27(15) . . . . ?
C19 C18 P2 Mo 53.11(16) . . . . ?
C17 Mo P2 C32 -5.66(11) . . . . ?
C16 Mo P2 C32 -83.42(11) . . . . ?
O13 Mo P2 C32 173.09(9) . . . . ?
C7 Mo P2 C32 152.57(14) . . . . ?
C1 Mo P2 C32 -146.09(11) . . . . ?
C6 Mo P2 C32 62.69(18) . . . . ?
P1 Mo P2 C32 87.38(8) . . . . ?
C17 Mo P2 C18 -124.07(10) . . . . ?
C16 Mo P2 C18 158.17(11) . . . . ?
O13 Mo P2 C18 54.68(9) . . . . ?
C7 Mo P2 C18 34.16(15) . . . . ?
C1 Mo P2 C18 95.50(12) . . . . ?
C6 Mo P2 C18 -55.72(18) . . . . ?
P1 Mo P2 C18 -31.03(8) . . . . ?
C17 Mo P2 C38 122.17(11) . . . . ?
C16 Mo P2 C38 44.41(11) . . . . ?
O13 Mo P2 C38 -59.08(10) . . . . ?
C7 Mo P2 C38 -79.60(15) . . . . ?
C1 Mo P2 C38 -18.27(12) . . . . ?
C6 Mo P2 C38 -169.48(18) . . . . ?
P1 Mo P2 C38 -144.79(9) . . . . ?
C18 P2 C32 C37 163.35(19) . . . . ?
C38 P2 C32 C37 -90.0(2) . . . . ?
Mo P2 C32 C37 44.5(2) . . . . ?
C18 P2 C32 C33 -16.5(2) . . . . ?
C38 P2 C32 C33 90.1(2) . . . . ?
Mo P2 C32 C33 -135.38(18) . . . . ?
C37 C32 C33 C34 -0.6(4) . . . . ?
P2 C32 C33 C34 179.3(2) . . . . ?
C32 C33 C34 C35 0.7(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C34 C35 C36 C37 -0.7(4) . . . . ?
C35 C36 C37 C32 0.8(4) . . . . ?
C33 C32 C37 C36 -0.2(4) . . . . ?
P2 C32 C37 C36 179.9(2) . . . . ?
C32 P2 C38 C43 138.3(2) . . . . ?
C18 P2 C38 C43 -112.2(2) . . . . ?
Mo P2 C38 C43 4.1(2) . . . . ?
C32 P2 C38 C39 -45.5(2) . . . . ?
C18 P2 C38 C39 64.0(2) . . . . ?
Mo P2 C38 C39 -179.67(17) . . . . ?
C43 C38 C39 C40 -0.2(4) . . . . ?
P2 C38 C39 C40 -176.5(2) . . . . ?
C38 C39 C40 C41 0.0(4) . . . . ?
C39 C40 C41 C42 -0.1(4) . . . . ?
C40 C41 C42 C43 0.5(4) . . . . ?
C39 C38 C43 C42 0.6(4) . . . . ?
P2 C38 C43 C42 176.86(19) . . . . ?
C41 C42 C43 C38 -0.8(4) . . . . ?
