#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:24:27 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/50/4345022.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_4345022
loop_
_publ_author_name
'Jiang, Changcheng'
'Young, Philip J.'
'Brown-Xu, Samantha'
'Gallucci, Judith C.'
'Chisholm, Malcolm H.'
_publ_section_title
;
 Femtosecond Study of Dimolybdenum Paddlewheel Compounds with
 Amide/Thioamide Ligands: Symmetry, Electronic Structure, and Charge
 Distribution in the (1)MLCT S1 State.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1433
_journal_page_last               1445
_journal_paper_doi               10.1021/acs.inorgchem.6b02517
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C62 H66 Mo2 N2 O4 S2'
_chemical_formula_sum            'C62 H66 Mo2 N2 O4 S2'
_chemical_formula_weight         1159.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-03-28T14:53:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.5320(10)
_cell_angle_beta                 114.2830(10)
_cell_angle_gamma                91.4420(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4928(2)
_cell_length_b                   12.0180(2)
_cell_length_c                   12.5401(2)
_cell_measurement_reflns_used    6485
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_measurement_wavelength     0.71073
_cell_volume                     1413.86(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Nonius KappaCCD'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      -0.031767
_diffrn_orient_matrix_UB_12      0.032533
_diffrn_orient_matrix_UB_13      0.062585
_diffrn_orient_matrix_UB_21      0.10014
_diffrn_orient_matrix_UB_22      0.016771
_diffrn_orient_matrix_UB_23      0.060044
_diffrn_orient_matrix_UB_31      0.003649
_diffrn_orient_matrix_UB_32      0.076529
_diffrn_orient_matrix_UB_33      -0.02068
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37572
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.141
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0375P)²+0.7089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                5323
_reflns_number_total             6499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02517_si_003.cif
_cod_data_source_block           Chisholm2036
_cod_depositor_comments          'Adding full bibliography for 4345022.cif.'
_cod_database_code               4345022
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_calc_flag
C1 C 0.6883(2) 0.4759(2) 0.3522(2) 0.0223(5) Uani 1 d
C2 C 0.5404(3) 0.4554(2) 0.2803(2) 0.0248(5) Uani 1 d
C3 C 0.4164(3) 0.4349(2) 0.2204(2) 0.0265(5) Uani 1 d
C4 C 0.2700(2) 0.4048(2) 0.1434(2) 0.0253(5) Uani 1 d
C5 C 0.1667(3) 0.4448(2) 0.1785(2) 0.0295(6) Uani 1 d
H5 H 0.1928 0.4949 0.2529 0.035 Uiso 1 calc
C6 C 0.0271(3) 0.4116(3) 0.1052(3) 0.0399(7) Uani 1 d
H6 H -0.0431 0.4395 0.1289 0.048 Uiso 1 calc
C7 C -0.0118(3) 0.3382(3) -0.0026(3) 0.0435(8) Uani 1 d
H7 H -0.1084 0.3141 -0.0515 0.052 Uiso 1 calc
C8 C 0.0882(3) 0.2997(2) -0.0395(2) 0.0387(7) Uani 1 d
H8 H 0.0612 0.251 -0.1147 0.046 Uiso 1 calc
C9 C 0.2299(3) 0.3327(2) 0.0344(2) 0.0350(6) Uani 1 d
H9 H 0.2995 0.3055 0.0097 0.042 Uiso 1 calc
C10 C 0.7282(2) 0.3620(2) 0.1978(2) 0.0242(5) Uani 1 d
C11 C 0.7460(3) 0.2472(2) 0.1859(2) 0.0329(6) Uani 1 d
H11 H 0.7896 0.2146 0.2547 0.039 Uiso 1 calc
C12 C 0.6997(3) 0.1801(2) 0.0728(3) 0.0407(7) Uani 1 d
H12 H 0.7101 0.1013 0.0644 0.049 Uiso 1 calc
C13 C 0.6390(3) 0.2274(3) -0.0269(2) 0.0388(7) Uani 1 d
H13 H 0.6075 0.181 -0.104 0.047 Uiso 1 calc
C14 C 0.6234(3) 0.3425(3) -0.0155(2) 0.0344(6) Uani 1 d
H14 H 0.5823 0.3749 -0.0846 0.041 Uiso 1 calc
C15 C 0.6680(3) 0.4102(2) 0.0970(2) 0.0288(6) Uani 1 d
H15 H 0.6575 0.489 0.1052 0.035 Uiso 1 calc
C16 C 1.0378(2) 0.6903(2) 0.4202(2) 0.0211(5) Uani 1 d
C17 C 1.0611(2) 0.7934(2) 0.3756(2) 0.0219(5) Uani 1 d
C18 C 1.1875(3) 0.8132(2) 0.3654(2) 0.0240(5) Uani 1 d
C19 C 1.2022(3) 0.9045(2) 0.3151(2) 0.0284(6) Uani 1 d
H19 H 1.2873 0.9191 0.3076 0.034 Uiso 1 calc
C20 C 1.0964(3) 0.9755(2) 0.2750(2) 0.0302(6) Uani 1 d
C21 C 0.9755(3) 0.9561(2) 0.2921(2) 0.0293(6) Uani 1 d
H21 H 0.9042 1.0057 0.2682 0.035 Uiso 1 calc
C22 C 0.9550(2) 0.8663(2) 0.3430(2) 0.0237(5) Uani 1 d
C23 C 1.3081(3) 0.7412(2) 0.4162(2) 0.0281(6) Uani 1 d
H23 H 1.266 0.6631 0.4085 0.034 Uiso 1 calc
C24 C 1.4017(3) 0.7312(3) 0.3499(3) 0.0419(7) Uani 1 d
H24A H 1.3439 0.7033 0.2647 0.063 Uiso 1 calc
H24B H 1.471 0.6781 0.3809 0.063 Uiso 1 calc
H24C H 1.4504 0.8059 0.3614 0.063 Uiso 1 calc
C25 C 1.3955(3) 0.7884(3) 0.5486(3) 0.0464(8) Uani 1 d
H25A H 1.4389 0.8648 0.5588 0.07 Uiso 1 calc
H25B H 1.4691 0.739 0.5814 0.07 Uiso 1 calc
H25C H 1.3347 0.7917 0.5908 0.07 Uiso 1 calc
C26 C 1.1125(3) 1.0737(2) 0.2175(3) 0.0389(7) Uani 1 d
H26 H 1.0157 1.0862 0.162 0.047 Uiso 1 calc
C27 C 1.1948(5) 1.0487(3) 0.1428(4) 0.0773(13) Uani 1 d
H27A H 1.1889 1.1095 0.0982 0.116 Uiso 1 calc
H27B H 1.1553 0.9763 0.0869 0.116 Uiso 1 calc
H27C H 1.2934 1.044 0.1951 0.116 Uiso 1 calc
C28 C 1.1704(4) 1.1788(3) 0.3103(3) 0.0598(10) Uani 1 d
H28A H 1.1114 1.1915 0.3539 0.09 Uiso 1 calc
H28B H 1.1716 1.2436 0.2722 0.09 Uiso 1 calc
H28C H 1.2664 1.1707 0.3659 0.09 Uiso 1 calc
C29 C 0.8192(3) 0.8438(2) 0.3557(2) 0.0279(6) Uani 1 d
H29 H 0.8441 0.815 0.4314 0.033 Uiso 1 calc
C30 C 0.7438(3) 0.9494(2) 0.3644(3) 0.0413(7) Uani 1 d
H30A H 0.8105 1.0105 0.4251 0.062 Uiso 1 calc
H30B H 0.6672 0.9322 0.3865 0.062 Uiso 1 calc
H30C H 0.7053 0.9732 0.2871 0.062 Uiso 1 calc
C31 C 0.7201(3) 0.7516(2) 0.2543(3) 0.0379(7) Uani 1 d
H31A H 0.6884 0.7792 0.1791 0.057 Uiso 1 calc
H31B H 0.6387 0.732 0.2694 0.057 Uiso 1 calc
H31C H 0.7695 0.6842 0.2489 0.057 Uiso 1 calc
Mo Mo 0.99935(2) 0.44935(2) 0.42327(2) 0.01900(7) Uani 1 d
N N 0.7795(2) 0.43104(16) 0.31563(17) 0.0219(4) Uani 1 d
O1 O 1.02259(16) 0.59308(13) 0.35453(14) 0.0196(3) Uani 1 d
O2 O 1.03276(16) 0.70099(13) 0.52101(14) 0.0195(3) Uani 1 d
S S 0.74382(6) 0.55895(5) 0.49207(5) 0.02277(14) Uani 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N C1 C2 121.9(2) . .
N C1 S 120.56(18) . .
C2 C1 S 117.51(18) . .
C3 C2 C1 178.1(3) . .
C2 C3 C4 176.2(3) . .
C9 C4 C5 119.2(2) . .
C9 C4 C3 120.0(2) . .
C5 C4 C3 120.8(2) . .
C6 C5 C4 119.8(3) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C7 120.5(3) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C8 C7 C6 120.4(3) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 119.4(3) . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
C4 C9 C8 120.6(3) . .
C4 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C11 C10 C15 120.1(2) . .
C11 C10 N 119.0(2) . .
C15 C10 N 120.7(2) . .
C10 C11 C12 119.6(3) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C11 120.3(3) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 120.2(3) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C15 120.0(3) . .
C13 C14 H14 120 . .
C15 C14 H14 120 . .
C14 C15 C10 119.6(3) . .
C14 C15 H15 120.2 . .
C10 C15 H15 120.2 . .
O2 C16 O1 121.8(2) . .
O2 C16 C17 119.8(2) . .
O1 C16 C17 118.3(2) . .
C18 C17 C22 121.8(2) . .
C18 C17 C16 119.0(2) . .
C22 C17 C16 119.2(2) . .
C19 C18 C17 117.9(2) . .
C19 C18 C23 121.5(2) . .
C17 C18 C23 120.5(2) . .
C18 C19 C20 122.3(2) . .
C18 C19 H19 118.9 . .
C20 C19 H19 118.9 . .
C21 C20 C19 117.9(2) . .
C21 C20 C26 120.3(2) . .
C19 C20 C26 121.8(2) . .
C20 C21 C22 122.4(2) . .
C20 C21 H21 118.8 . .
C22 C21 H21 118.8 . .
C21 C22 C17 117.5(2) . .
C21 C22 C29 121.4(2) . .
C17 C22 C29 121.0(2) . .
C24 C23 C18 113.1(2) . .
C24 C23 C25 110.3(2) . .
C18 C23 C25 110.2(2) . .
C24 C23 H23 107.7 . .
C18 C23 H23 107.7 . .
C25 C23 H23 107.7 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C28 C26 C27 113.3(3) . .
C28 C26 C20 109.4(2) . .
C27 C26 C20 113.3(2) . .
C28 C26 H26 106.8 . .
C27 C26 H26 106.8 . .
C20 C26 H26 106.8 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C31 C29 C22 110.9(2) . .
C31 C29 C30 110.0(2) . .
C22 C29 C30 113.6(2) . .
C31 C29 H29 107.3 . .
C22 C29 H29 107.3 . .
C30 C29 H29 107.3 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
Mo Mo O1 91.63(4) 2_766 .
Mo Mo O2 91.96(4) 2_766 2_766
O1 Mo O2 175.75(6) . 2_766
Mo Mo N 98.42(5) 2_766 .
O1 Mo N 90.06(7) . .
O2 Mo N 87.15(7) 2_766 .
Mo Mo S 94.936(18) 2_766 2_766
O1 Mo S 90.18(4) . 2_766
O2 Mo S 91.79(4) 2_766 2_766
N Mo S 166.63(6) . 2_766
C1 N C10 118.6(2) . .
C1 N Mo 123.49(16) . .
C10 N Mo 117.83(15) . .
C16 O1 Mo 117.38(15) . .
C16 O2 Mo 117.06(15) . 2_766
C1 S Mo 102.54(8) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N 1.313(3) .
C1 C2 1.427(3) .
C1 S 1.721(2) .
C2 C3 1.198(3) .
C3 C4 1.435(3) .
C4 C9 1.383(4) .
C4 C5 1.396(3) .
C5 C6 1.376(4) .
C5 H5 0.95 .
C6 C7 1.380(4) .
C6 H6 0.95 .
C7 C8 1.372(4) .
C7 H7 0.95 .
C8 C9 1.393(4) .
C8 H8 0.95 .
C9 H9 0.95 .
C10 C11 1.389(4) .
C10 C15 1.391(3) .
C10 N 1.442(3) .
C11 C12 1.390(4) .
C11 H11 0.95 .
C12 C13 1.376(4) .
C12 H12 0.95 .
C13 C14 1.388(4) .
C13 H13 0.95 .
C14 C15 1.390(4) .
C14 H14 0.95 .
C15 H15 0.95 .
C16 O2 1.272(3) .
C16 O1 1.278(3) .
C16 C17 1.495(3) .
C17 C18 1.402(3) .
C17 C22 1.403(3) .
C18 C19 1.388(3) .
C18 C23 1.526(3) .
C19 C20 1.394(4) .
C19 H19 0.95 .
C20 C21 1.391(4) .
C20 C26 1.521(4) .
C21 C22 1.394(3) .
C21 H21 0.95 .
C22 C29 1.521(3) .
C23 C24 1.521(4) .
C23 C25 1.527(4) .
C23 H23 1 .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
C25 H25A 0.98 .
C25 H25B 0.98 .
C25 H25C 0.98 .
C26 C28 1.488(4) .
C26 C27 1.516(4) .
C26 H26 1 .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
C29 C31 1.521(4) .
C29 C30 1.524(4) .
C29 H29 1 .
C30 H30A 0.98 .
C30 H30B 0.98 .
C30 H30C 0.98 .
C31 H31A 0.98 .
C31 H31B 0.98 .
C31 H31C 0.98 .
Mo Mo 2.0945(4) 2_766
Mo O1 2.1051(15) .
Mo O2 2.1089(15) 2_766
Mo N 2.1229(19) .
Mo S 2.4688(6) 2_766
O2 Mo 2.1089(15) 2_766
S Mo 2.4688(6) 2_766
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11 O2 0.95 2.66 3.381(3) 133.5 2_766
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_4
C9 C4 C5 C6 0.5(4) .
C3 C4 C5 C6 -177.7(2) .
C4 C5 C6 C7 0.6(4) .
C5 C6 C7 C8 -1.8(5) .
C6 C7 C8 C9 1.9(5) .
C5 C4 C9 C8 -0.3(4) .
C3 C4 C9 C8 177.8(3) .
C7 C8 C9 C4 -0.9(4) .
C15 C10 C11 C12 -1.9(4) .
N C10 C11 C12 -178.6(2) .
C10 C11 C12 C13 1.2(4) .
C11 C12 C13 C14 0.0(5) .
C12 C13 C14 C15 -0.7(4) .
C13 C14 C15 C10 0.0(4) .
C11 C10 C15 C14 1.3(4) .
N C10 C15 C14 177.9(2) .
O2 C16 C17 C18 112.4(3) .
O1 C16 C17 C18 -68.1(3) .
O2 C16 C17 C22 -68.9(3) .
O1 C16 C17 C22 110.7(2) .
C22 C17 C18 C19 -3.7(4) .
C16 C17 C18 C19 175.0(2) .
C22 C17 C18 C23 172.2(2) .
C16 C17 C18 C23 -9.1(3) .
C17 C18 C19 C20 -0.1(4) .
C23 C18 C19 C20 -175.9(2) .
C18 C19 C20 C21 3.1(4) .
C18 C19 C20 C26 -178.6(2) .
C19 C20 C21 C22 -2.5(4) .
C26 C20 C21 C22 179.1(2) .
C20 C21 C22 C17 -1.0(4) .
C20 C21 C22 C29 -177.3(2) .
C18 C17 C22 C21 4.2(4) .
C16 C17 C22 C21 -174.5(2) .
C18 C17 C22 C29 -179.5(2) .
C16 C17 C22 C29 1.8(3) .
C19 C18 C23 C24 -32.5(4) .
C17 C18 C23 C24 151.8(2) .
C19 C18 C23 C25 91.4(3) .
C17 C18 C23 C25 -84.3(3) .
C21 C20 C26 C28 85.6(3) .
C19 C20 C26 C28 -92.6(3) .
C21 C20 C26 C27 -146.8(3) .
C19 C20 C26 C27 34.9(4) .
C21 C22 C29 C31 97.8(3) .
C17 C22 C29 C31 -78.4(3) .
C21 C22 C29 C30 -26.8(3) .
C17 C22 C29 C30 157.1(2) .
C2 C1 N C10 1.9(3) .
S C1 N C10 179.97(17) .
C2 C1 N Mo -175.64(17) .
S C1 N Mo 2.4(3) .
C11 C10 N C1 -114.4(3) .
C15 C10 N C1 68.8(3) .
C11 C10 N Mo 63.3(3) .
C15 C10 N Mo -113.5(2) .
O2 C16 O1 Mo -3.2(3) .
C17 C16 O1 Mo 177.23(15) .
O1 C16 O2 Mo 0.8(3) 2_766
C17 C16 O2 Mo -179.65(15) 2_766
N C1 S Mo -2.5(2) 2_766
C2 C1 S Mo 175.62(17) 2_766
