#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/28/4312836.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_4312836
loop_
_publ_author_name
'Arjun Mendiratta'
'Christopher C. Cummins'
'Olga P. Kryatova'
'Elena V. Rybak-Akimova'
'James E. McDonough'
'Carl D. Hoff'
_publ_section_title
;
 Molybdenum Chalcogenobenzimidato Complexes: Radical Synthesis and Nitrile
 Extrusion via β-EPh (E = S, Se, and Te) Elimination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8621
_journal_page_last               8623
_journal_paper_doi               10.1021/ic035077d
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C53 H74 Mo N4 O S'
_chemical_formula_weight         911.16
_chemical_name_common            2_S
_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                 111.261(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.534(2)
_cell_length_b                   24.450(2)
_cell_length_c                   21.635(2)
_cell_measurement_reflns_used    13221
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.09
_cell_volume                     10122.7(16)
_computing_cell_refinement       'Brucker SMART'
_computing_data_collection       'Brucker SMART'
_computing_data_reduction        'Brucker SHELXTL'
_computing_molecular_graphics    'Brucker SHELXTL'
_computing_publication_material  'Brucker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37898
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.4332
_exptl_absorpt_correction_T_min  0.3526
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         13221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.227
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0744P)²+13.7733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                10678
_reflns_number_total             13221
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            ic035077dsi20030915_124914_1.cif
_cod_data_source_block           002228m
_cod_original_cell_volume        10122.5(18)
_cod_database_code               4312836
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
Mo1 Mo 0.23715(2) 0.506863(18) 0.23161(2) 0.02788(15) Uani 1 1 d . . .
S1 S 0.37747(8) 0.62921(6) 0.27887(8) 0.0447(4) Uani 1 1 d . . .
N1 N 0.1989(2) 0.49271(16) 0.3011(2) 0.0319(10) Uani 1 1 d . . .
O1 O 0.2999(3) 0.2477(2) -0.0350(2) 0.0757(14) Uani 1 1 d . . .
Mo2 Mo 0.24040(2) 0.987804(18) 0.75221(2) 0.02537(14) Uani 1 1 d . . .
S2 S 0.34079(7) 0.84979(6) 0.73756(7) 0.0352(3) Uani 1 1 d . . .
N2 N 0.3279(2) 0.47079(17) 0.2445(2) 0.0330(11) Uani 1 1 d . . .
C2 C 0.3407(3) 0.5135(2) 0.1464(3) 0.0343(13) Uani 1 1 d . . .
O2 O 0.4641(9) 0.6789(11) 0.5053(15) 0.414(17) Uani 1 1 d . . .
N3 N 0.1650(2) 0.50443(17) 0.1422(2) 0.0344(11) Uani 1 1 d . . .
N4 N 0.2545(2) 0.57896(19) 0.2391(2) 0.0340(11) Uani 1 1 d . . .
C4 C 0.2851(3) 0.6272(2) 0.2516(3) 0.0330(13) Uani 1 1 d . . .
N5 N 0.1466(2) 0.99619(16) 0.6849(2) 0.0291(10) Uani 1 1 d . . .
N6 N 0.2409(2) 1.01071(16) 0.8392(2) 0.0281(10) Uani 1 1 d . . .
C6 C 0.2055(3) 0.8920(2) 0.9644(3) 0.0444(15) Uani 1 1 d . . .
H6A H 0.1981 0.8661 0.9927 0.053 Uiso 1 1 calc R . .
N7 N 0.3172(2) 1.01426(16) 0.7248(2) 0.0283(10) Uani 1 1 d . . .
C8 C 0.2727(2) 0.8637(2) 0.7672(2) 0.0292(12) Uani 1 1 d . . .
N8 N 0.2516(2) 0.91502(17) 0.76432(19) 0.0278(10) Uani 1 1 d . . .
C11 C 0.1775(3) 0.4361(2) 0.2987(3) 0.0317(13) Uani 1 1 d . . .
C12 C 0.1097(3) 0.4195(2) 0.2596(3) 0.0360(13) Uani 1 1 d . . .
H12A H 0.0771 0.4457 0.2364 0.043 Uiso 1 1 calc R . .
C13 C 0.0904(3) 0.3649(2) 0.2550(3) 0.0404(14) Uani 1 1 d . . .
C14 C 0.1395(3) 0.3264(2) 0.2910(3) 0.0408(14) Uani 1 1 d . . .
H14A H 0.1272 0.2896 0.2877 0.049 Uiso 1 1 calc R . .
C15 C 0.2068(3) 0.3419(2) 0.3319(3) 0.0390(14) Uani 1 1 d . . .
C16 C 0.2250(3) 0.3970(2) 0.3353(3) 0.0339(13) Uani 1 1 d . . .
H16A H 0.2696 0.4078 0.3626 0.041 Uiso 1 1 calc R . .
C17 C 0.1743(3) 0.5289(2) 0.3444(3) 0.0341(13) Uani 1 1 d . . .
C18 C 0.1004(3) 0.5513(3) 0.3043(3) 0.0585(18) Uani 1 1 d . . .
H18A H 0.1017 0.5716 0.2667 0.088 Uiso 1 1 calc R . .
H18B H 0.0855 0.5749 0.3320 0.088 Uiso 1 1 calc R . .
H18C H 0.0683 0.5214 0.2893 0.088 Uiso 1 1 calc R . .
C21 C 0.3418(3) 0.4660(2) 0.1841(3) 0.0345(13) Uani 1 1 d . . .
C22 C 0.3556(3) 0.4154(2) 0.1612(3) 0.0398(14) Uani 1 1 d . . .
H22A H 0.3559 0.3841 0.1857 0.048 Uiso 1 1 calc R . .
C23 C 0.3688(3) 0.4109(3) 0.1031(3) 0.0440(15) Uani 1 1 d . . .
C24 C 0.3662(3) 0.4579(2) 0.0667(3) 0.0421(15) Uani 1 1 d . . .
H24A H 0.3740 0.4553 0.0271 0.051 Uiso 1 1 calc R . .
C25 C 0.3522(3) 0.5090(2) 0.0873(3) 0.0365(13) Uani 1 1 d . . .
C27 C 0.3893(3) 0.4606(2) 0.3077(3) 0.0371(13) Uani 1 1 d . . .
C28 C 0.3954(3) 0.3993(2) 0.3244(3) 0.0433(15) Uani 1 1 d . . .
H28A H 0.3526 0.3866 0.3277 0.065 Uiso 1 1 calc R . .
H28B H 0.4331 0.3935 0.3659 0.065 Uiso 1 1 calc R . .
H28C H 0.4044 0.3794 0.2901 0.065 Uiso 1 1 calc R . .
C29 C 0.4571(3) 0.4804(2) 0.3011(3) 0.0479(16) Uani 1 1 d . . .
H29A H 0.4531 0.5186 0.2900 0.072 Uiso 1 1 calc R . .
H29B H 0.4655 0.4601 0.2668 0.072 Uiso 1 1 calc R . .
H29C H 0.4953 0.4750 0.3424 0.072 Uiso 1 1 calc R . .
C31 C 0.1309(3) 0.5544(2) 0.1125(3) 0.0349(13) Uani 1 1 d . . .
C32 C 0.0695(3) 0.5714(2) 0.1191(3) 0.0391(14) Uani 1 1 d . . .
H32A H 0.0494 0.5494 0.1424 0.047 Uiso 1 1 calc R . .
C33 C 0.0369(3) 0.6201(2) 0.0920(3) 0.0419(14) Uani 1 1 d . . .
C34 C 0.0681(3) 0.6518(3) 0.0566(3) 0.0506(16) Uani 1 1 d . . .
H34A H 0.0471 0.6846 0.0378 0.061 Uiso 1 1 calc R . .
C35 C 0.1290(3) 0.6360(2) 0.0488(3) 0.0456(15) Uani 1 1 d . . .
C36 C 0.1601(3) 0.5871(2) 0.0772(3) 0.0413(14) Uani 1 1 d . . .
H36A H 0.2014 0.5762 0.0724 0.050 Uiso 1 1 calc R . .
C37 C 0.1407(3) 0.4544(2) 0.0986(3) 0.0402(14) Uani 1 1 d . . .
C38 C 0.0617(3) 0.4467(2) 0.0773(3) 0.0528(17) Uani 1 1 d . . .
H38A H 0.0495 0.4425 0.1159 0.079 Uiso 1 1 calc R . .
H38B H 0.0477 0.4147 0.0500 0.079 Uiso 1 1 calc R . .
H38C H 0.0382 0.4782 0.0527 0.079 Uiso 1 1 calc R . .
C39 C 0.1780(3) 0.4037(2) 0.1368(3) 0.0423(14) Uani 1 1 d . . .
H39A H 0.2276 0.4083 0.1496 0.063 Uiso 1 1 calc R . .
H39B H 0.1633 0.3720 0.1090 0.063 Uiso 1 1 calc R . .
H39C H 0.1665 0.3992 0.1757 0.063 Uiso 1 1 calc R . .
C41 C 0.2445(3) 0.6763(2) 0.2532(3) 0.0372(14) Uani 1 1 d . . .
C42 C 0.2761(4) 0.7250(3) 0.2839(3) 0.0533(17) Uani 1 1 d . . .
H42A H 0.3245 0.7276 0.3019 0.064 Uiso 1 1 calc R . .
C43 C 0.2355(4) 0.7690(2) 0.2877(3) 0.062(2) Uani 1 1 d . . .
H43A H 0.2572 0.8010 0.3083 0.075 Uiso 1 1 calc R . .
C44 C 0.1637(4) 0.7665(3) 0.2613(4) 0.0595(19) Uani 1 1 d . . .
H44A H 0.1367 0.7958 0.2654 0.071 Uiso 1 1 calc R . .
C45 C 0.1330(4) 0.7198(3) 0.2291(3) 0.0581(18) Uani 1 1 d . . .
H45A H 0.0845 0.7180 0.2096 0.070 Uiso 1 1 calc R . .
C46 C 0.1723(3) 0.6754(2) 0.2249(3) 0.0434(15) Uani 1 1 d . . .
H46A H 0.1500 0.6442 0.2026 0.052 Uiso 1 1 calc R . .
C47 C 0.3464(3) 0.6755(2) 0.1534(3) 0.0441(15) Uani 1 1 d . . .
H47A H 0.3002 0.6648 0.1432 0.053 Uiso 1 1 calc R . .
C48 C 0.3658(4) 0.7025(2) 0.1067(3) 0.0504(16) Uani 1 1 d . . .
H48A H 0.3321 0.7109 0.0656 0.061 Uiso 1 1 calc R . .
C49 C 0.4342(4) 0.7169(2) 0.1201(4) 0.0585(19) Uani 1 1 d . . .
H49A H 0.4471 0.7341 0.0880 0.070 Uiso 1 1 calc R . .
C51 C 0.1261(2) 1.0533(2) 0.6765(2) 0.0280(12) Uani 1 1 d . . .
C52 C 0.1399(3) 1.0854(2) 0.6298(3) 0.0339(13) Uani 1 1 d . . .
H52A H 0.1626 1.0698 0.6039 0.041 Uiso 1 1 calc R . .
C53 C 0.1207(3) 1.1402(2) 0.6206(3) 0.0377(14) Uani 1 1 d . . .
C54 C 0.0881(3) 1.1626(2) 0.6605(3) 0.0415(14) Uani 1 1 d . . .
H54A H 0.0754 1.1993 0.6553 0.050 Uiso 1 1 calc R . .
C55 C 0.0737(3) 1.1323(2) 0.7076(3) 0.0361(13) Uani 1 1 d . . .
C56 C 0.0921(3) 1.0774(2) 0.7149(3) 0.0351(13) Uani 1 1 d . . .
H56A H 0.0815 1.0564 0.7459 0.042 Uiso 1 1 calc R . .
C57 C 0.0876(3) 0.9563(2) 0.6521(3) 0.0312(12) Uani 1 1 d . . .
C58 C 0.0422(3) 0.9789(2) 0.5832(3) 0.0419(14) Uani 1 1 d . . .
H58A H 0.0707 0.9837 0.5568 0.063 Uiso 1 1 calc R . .
H58B H 0.0227 1.0135 0.5884 0.063 Uiso 1 1 calc R . .
H58C H 0.0052 0.9536 0.5616 0.063 Uiso 1 1 calc R . .
C59 C 0.0419(3) 0.9487(3) 0.6933(3) 0.0512(16) Uani 1 1 d . . .
H59A H 0.0698 0.9347 0.7363 0.077 Uiso 1 1 calc R . .
H59B H 0.0050 0.9234 0.6715 0.077 Uiso 1 1 calc R . .
H59C H 0.0222 0.9833 0.6983 0.077 Uiso 1 1 calc R . .
C61 C 0.2278(3) 0.9700(2) 0.8825(2) 0.0313(13) Uani 1 1 d . . .
C62 C 0.1627(3) 0.9635(2) 0.8858(3) 0.0381(14) Uani 1 1 d . . .
H62A H 0.1261 0.9855 0.8596 0.046 Uiso 1 1 calc R . .
C63 C 0.1500(3) 0.9250(2) 0.9275(3) 0.0467(15) Uani 1 1 d . . .
C64 C 0.2821(3) 0.9360(2) 0.9196(3) 0.0351(13) Uani 1 1 d . . .
H64A H 0.3261 0.9400 0.9169 0.042 Uiso 1 1 calc R . .
C65 C 0.2715(3) 0.8960(2) 0.9609(3) 0.0363(13) Uani 1 1 d . . .
C67 C 0.2565(3) 1.0676(2) 0.8693(3) 0.0312(12) Uani 1 1 d . . .
C68 C 0.2557(3) 1.1088(2) 0.8158(3) 0.0367(14) Uani 1 1 d . . .
H68A H 0.2101 1.1096 0.7817 0.055 Uiso 1 1 calc R . .
H68B H 0.2895 1.0982 0.7969 0.055 Uiso 1 1 calc R . .
H68C H 0.2672 1.1445 0.8352 0.055 Uiso 1 1 calc R . .
C69 C 0.3286(3) 1.0665(2) 0.9242(3) 0.0409(14) Uani 1 1 d . . .
H69A H 0.3288 1.0404 0.9573 0.061 Uiso 1 1 calc R . .
H69B H 0.3395 1.1021 0.9439 0.061 Uiso 1 1 calc R . .
H69C H 0.3629 1.0563 0.9057 0.061 Uiso 1 1 calc R . .
C71 C 0.3788(3) 1.0266(2) 0.7816(3) 0.0286(12) Uani 1 1 d . . .
C72 C 0.4123(3) 0.9853(2) 0.8268(2) 0.0293(12) Uani 1 1 d . . .
H72A H 0.3952 0.9497 0.8187 0.035 Uiso 1 1 calc R . .
C73 C 0.4701(3) 0.9958(2) 0.8828(3) 0.0311(12) Uani 1 1 d . . .
C74 C 0.4958(3) 1.0489(2) 0.8936(3) 0.0360(13) Uani 1 1 d . . .
H74A H 0.5348 1.0565 0.9312 0.043 Uiso 1 1 calc R . .
C75 C 0.4648(3) 1.0911(2) 0.8498(3) 0.0345(13) Uani 1 1 d . . .
C76 C 0.4061(3) 1.0796(2) 0.7943(3) 0.0304(12) Uani 1 1 d . . .
H76A H 0.3845 1.1077 0.7650 0.036 Uiso 1 1 calc R . .
C77 C 0.3274(3) 1.0106(2) 0.6594(3) 0.0323(13) Uani 1 1 d . . .
C78 C 0.3231(3) 1.0672(2) 0.6288(3) 0.0409(14) Uani 1 1 d . . .
H78A H 0.2784 1.0832 0.6225 0.061 Uiso 1 1 calc R . .
H78B H 0.3286 1.0642 0.5867 0.061 Uiso 1 1 calc R . .
H78C H 0.3595 1.0900 0.6578 0.061 Uiso 1 1 calc R . .
C79 C 0.2703(3) 0.9734(2) 0.6132(3) 0.0372(14) Uani 1 1 d . . .
H79A H 0.2253 0.9888 0.6065 0.056 Uiso 1 1 calc R . .
H79B H 0.2737 0.9379 0.6330 0.056 Uiso 1 1 calc R . .
H79C H 0.2763 0.9703 0.5714 0.056 Uiso 1 1 calc R . .
C87 C 0.4756(3) 0.8193(2) 0.7985(3) 0.0454(15) Uani 1 1 d . . .
H87A H 0.4776 0.8240 0.7566 0.054 Uiso 1 1 calc R . .
C88 C 0.5345(3) 0.8025(3) 0.8510(3) 0.0541(17) Uani 1 1 d . . .
H88A H 0.5759 0.7962 0.8440 0.065 Uiso 1 1 calc R . .
C89' C 0.5325(3) 0.7952(2) 0.9126(3) 0.0493(16) Uani 1 1 d . . .
H89A H 0.5721 0.7837 0.9474 0.059 Uiso 1 1 calc R . .
C89 C 0.1672(3) 0.7337(2) 0.8244(3) 0.0527(17) Uani 1 1 d . . .
H89B H 0.1435 0.7055 0.8363 0.063 Uiso 1 1 calc R . .
C91 C 0.2371(5) 0.2574(5) -0.0266(5) 0.121(4) Uani 1 1 d . . .
H91A H 0.1993 0.2394 -0.0616 0.145 Uiso 1 1 calc R . .
H91B H 0.2275 0.2963 -0.0290 0.145 Uiso 1 1 calc R . .
C92 C 0.2414(7) 0.2359(8) 0.0387(6) 0.228(10) Uani 1 1 d . . .
H92A H 0.1978 0.2421 0.0445 0.341 Uiso 1 1 calc R . .
H92B H 0.2782 0.2543 0.0731 0.341 Uiso 1 1 calc R . .
H92C H 0.2510 0.1974 0.0407 0.341 Uiso 1 1 calc R . .
C93 C 0.3003(4) 0.2665(3) -0.0964(3) 0.066(2) Uani 1 1 d . . .
H93A H 0.2924 0.3057 -0.1001 0.080 Uiso 1 1 calc R . .
H93B H 0.2634 0.2488 -0.1324 0.080 Uiso 1 1 calc R . .
C94 C 0.3694(4) 0.2534(3) -0.1001(4) 0.083(2) Uani 1 1 d . . .
H94A H 0.3707 0.2661 -0.1417 0.125 Uiso 1 1 calc R . .
H94B H 0.3766 0.2146 -0.0968 0.125 Uiso 1 1 calc R . .
H94C H 0.4056 0.2712 -0.0644 0.125 Uiso 1 1 calc R . .
C95 C 0.4260(14) 0.6477(11) 0.5126(19) 0.40(3) Uani 1 1 d . . .
H95A H 0.3814 0.6576 0.4791 0.476 Uiso 1 1 calc R . .
H95B H 0.4226 0.6583 0.5546 0.476 Uiso 1 1 calc R . .
C96 C 0.4242(7) 0.5926(11) 0.5138(7) 0.243(11) Uani 1 1 d . . .
H96A H 0.3793 0.5807 0.5129 0.365 Uiso 1 1 calc R . .
H96B H 0.4600 0.5794 0.5534 0.365 Uiso 1 1 calc R . .
H96C H 0.4320 0.5783 0.4757 0.365 Uiso 1 1 calc R . .
C97 C 0.4676(14) 0.7148(7) 0.4788(15) 0.282(16) Uani 1 1 d . . .
H97A H 0.5027 0.7352 0.5136 0.339 Uiso 1 1 calc R . .
H97B H 0.4239 0.7326 0.4744 0.339 Uiso 1 1 calc R . .
C98 C 0.4780(11) 0.7351(8) 0.4239(9) 0.250(10) Uani 1 1 d . . .
H98A H 0.4462 0.7647 0.4056 0.374 Uiso 1 1 calc R . .
H98B H 0.4699 0.7066 0.3913 0.374 Uiso 1 1 calc R . .
H98C H 0.5252 0.7480 0.4363 0.374 Uiso 1 1 calc R . .
C110 C 0.1716(3) 0.4970(2) 0.4034(3) 0.0484(16) Uani 1 1 d . . .
H11A H 0.2173 0.4830 0.4285 0.073 Uiso 1 1 calc R . .
H11B H 0.1395 0.4671 0.3881 0.073 Uiso 1 1 calc R . .
H11C H 0.1565 0.5206 0.4310 0.073 Uiso 1 1 calc R . .
C112 C 0.2251(3) 0.5761(2) 0.3709(3) 0.0534(17) Uani 1 1 d . . .
H11D H 0.2708 0.5619 0.3958 0.080 Uiso 1 1 calc R . .
H11E H 0.2096 0.5986 0.3992 0.080 Uiso 1 1 calc R . .
H11F H 0.2272 0.5976 0.3345 0.080 Uiso 1 1 calc R . .
C131 C 0.0186(3) 0.3473(3) 0.2109(3) 0.0564(18) Uani 1 1 d . . .
H13A H 0.0142 0.3084 0.2141 0.085 Uiso 1 1 calc R . .
H13B H 0.0111 0.3570 0.1658 0.085 Uiso 1 1 calc R . .
H13C H -0.0156 0.3653 0.2244 0.085 Uiso 1 1 calc R . .
C151 C 0.2599(3) 0.3004(2) 0.3721(3) 0.0500(16) Uani 1 1 d . . .
H15A H 0.2394 0.2646 0.3645 0.075 Uiso 1 1 calc R . .
H15B H 0.2741 0.3092 0.4184 0.075 Uiso 1 1 calc R . .
H15C H 0.2998 0.3011 0.3591 0.075 Uiso 1 1 calc R . .
C210 C 0.3786(3) 0.4922(2) 0.3633(3) 0.0444(15) Uani 1 1 d . . .
H21A H 0.3358 0.4806 0.3678 0.067 Uiso 1 1 calc R . .
H21B H 0.3760 0.5306 0.3533 0.067 Uiso 1 1 calc R . .
H21C H 0.4170 0.4855 0.4040 0.067 Uiso 1 1 calc R . .
C231 C 0.3861(4) 0.3558(3) 0.0804(3) 0.0622(19) Uani 1 1 d . . .
H23A H 0.3853 0.3281 0.1116 0.093 Uiso 1 1 calc R . .
H23B H 0.4317 0.3573 0.0779 0.093 Uiso 1 1 calc R . .
H23C H 0.3522 0.3473 0.0375 0.093 Uiso 1 1 calc R . .
C251 C 0.3489(3) 0.5591(2) 0.0455(3) 0.0487(16) Uani 1 1 d . . .
H25A H 0.3577 0.5489 0.0064 0.073 Uiso 1 1 calc R . .
H25B H 0.3835 0.5850 0.0706 0.073 Uiso 1 1 calc R . .
H25C H 0.3033 0.5754 0.0329 0.073 Uiso 1 1 calc R . .
C310 C 0.1606(4) 0.4608(3) 0.0372(3) 0.0569(18) Uani 1 1 d . . .
H31A H 0.2103 0.4652 0.0508 0.085 Uiso 1 1 calc R . .
H31B H 0.1377 0.4924 0.0126 0.085 Uiso 1 1 calc R . .
H31C H 0.1463 0.4289 0.0098 0.085 Uiso 1 1 calc R . .
C331 C -0.0283(3) 0.6392(3) 0.1017(3) 0.0607(18) Uani 1 1 d . . .
H33A H -0.0427 0.6123 0.1264 0.091 Uiso 1 1 calc R . .
H33B H -0.0648 0.6444 0.0592 0.091 Uiso 1 1 calc R . .
H33C H -0.0192 0.6732 0.1256 0.091 Uiso 1 1 calc R . .
C351 C 0.1612(4) 0.6707(3) 0.0091(3) 0.0615(19) Uani 1 1 d . . .
H35A H 0.1332 0.7028 -0.0069 0.092 Uiso 1 1 calc R . .
H35B H 0.1633 0.6499 -0.0278 0.092 Uiso 1 1 calc R . .
H35C H 0.2076 0.6814 0.0370 0.092 Uiso 1 1 calc R . .
C410 C 0.4832(4) 0.7058(3) 0.1814(4) 0.0590(19) Uani 1 1 d . . .
H41A H 0.5296 0.7157 0.1909 0.071 Uiso 1 1 calc R . .
C411 C 0.4643(3) 0.6800(2) 0.2290(4) 0.0522(17) Uani 1 1 d . . .
H41B H 0.4978 0.6730 0.2706 0.063 Uiso 1 1 calc R . .
C412 C 0.3953(3) 0.6644(2) 0.2149(3) 0.0413(15) Uani 1 1 d . . .
C510 C 0.1168(3) 0.9014(2) 0.6424(3) 0.0513(17) Uani 1 1 d . . .
H51A H 0.1459 0.9062 0.6167 0.077 Uiso 1 1 calc R . .
H51B H 0.0790 0.8771 0.6196 0.077 Uiso 1 1 calc R . .
H51C H 0.1440 0.8862 0.6849 0.077 Uiso 1 1 calc R . .
C531 C 0.1345(4) 1.1730(2) 0.5674(3) 0.0539(17) Uani 1 1 d . . .
H53A H 0.1185 1.2099 0.5678 0.081 Uiso 1 1 calc R . .
H53B H 0.1099 1.1569 0.5248 0.081 Uiso 1 1 calc R . .
H53C H 0.1837 1.1732 0.5757 0.081 Uiso 1 1 calc R . .
C551 C 0.0395(3) 1.1593(3) 0.7510(3) 0.0575(18) Uani 1 1 d . . .
H55A H 0.0307 1.1971 0.7388 0.086 Uiso 1 1 calc R . .
H55B H 0.0700 1.1567 0.7966 0.086 Uiso 1 1 calc R . .
H55C H -0.0038 1.1412 0.7451 0.086 Uiso 1 1 calc R . .
C610 C 0.2033(3) 1.0859(2) 0.8992(3) 0.0465(15) Uani 1 1 d . . .
H61A H 0.2030 1.0603 0.9328 0.070 Uiso 1 1 calc R . .
H61B H 0.1577 1.0873 0.8650 0.070 Uiso 1 1 calc R . .
H61C H 0.2157 1.1215 0.9185 0.070 Uiso 1 1 calc R . .
C631 C 0.0789(3) 0.9191(3) 0.9313(4) 0.070(2) Uani 1 1 d . . .
H63A H 0.0476 0.9451 0.9021 0.105 Uiso 1 1 calc R . .
H63B H 0.0818 0.9257 0.9760 0.105 Uiso 1 1 calc R . .
H63C H 0.0617 0.8827 0.9183 0.105 Uiso 1 1 calc R . .
C651 C 0.3288(3) 0.8579(3) 1.0000(3) 0.0514(16) Uani 1 1 d . . .
H65A H 0.3705 0.8662 0.9916 0.077 Uiso 1 1 calc R . .
H65B H 0.3150 0.8209 0.9871 0.077 Uiso 1 1 calc R . .
H65C H 0.3376 0.8623 1.0465 0.077 Uiso 1 1 calc R . .
C710 C 0.3982(3) 0.9850(2) 0.6691(3) 0.0449(15) Uani 1 1 d . . .
H71A H 0.4005 0.9491 0.6877 0.067 Uiso 1 1 calc R . .
H71B H 0.4347 1.0073 0.6987 0.067 Uiso 1 1 calc R . .
H71C H 0.4039 0.9825 0.6271 0.067 Uiso 1 1 calc R . .
C731 C 0.5039(3) 0.9506(2) 0.9313(3) 0.0405(14) Uani 1 1 d . . .
H73A H 0.4794 0.9169 0.9156 0.061 Uiso 1 1 calc R . .
H73B H 0.5021 0.9594 0.9739 0.061 Uiso 1 1 calc R . .
H73C H 0.5518 0.9466 0.9352 0.061 Uiso 1 1 calc R . .
C751 C 0.4916(3) 1.1491(2) 0.8639(3) 0.0435(15) Uani 1 1 d . . .
H75A H 0.4645 1.1725 0.8283 0.065 Uiso 1 1 calc R . .
H75B H 0.5397 1.1503 0.8678 0.065 Uiso 1 1 calc R . .
H75C H 0.4878 1.1614 0.9046 0.065 Uiso 1 1 calc R . .
C810 C 0.2173(3) 0.7224(2) 0.7985(3) 0.0509(17) Uani 1 1 d . . .
H81A H 0.2279 0.6863 0.7925 0.061 Uiso 1 1 calc R . .
C811 C 0.4115(3) 0.8218(2) 0.8706(3) 0.0364(13) Uani 1 1 d . . .
H81B H 0.3703 0.8280 0.8780 0.044 Uiso 1 1 calc R . .
C812 C 0.4136(3) 0.8291(2) 0.8090(3) 0.0339(13) Uani 1 1 d . . .
C813 C 0.1852(3) 0.8302(2) 0.8138(3) 0.0376(14) Uani 1 1 d . . .
H81C H 0.1733 0.8663 0.8184 0.045 Uiso 1 1 calc R . .
C814 C 0.1521(3) 0.7883(2) 0.8329(3) 0.0486(16) Uani 1 1 d . . .
H81D H 0.1191 0.7964 0.8517 0.058 Uiso 1 1 calc R . .
C815 C 0.4715(3) 0.8049(2) 0.9227(3) 0.0437(15) Uani 1 1 d . . .
H81E H 0.4700 0.8002 0.9648 0.052 Uiso 1 1 calc R . .
C816 C 0.2519(3) 0.7642(2) 0.7811(3) 0.0386(14) Uani 1 1 d . . .
H81F H 0.2867 0.7556 0.7646 0.046 Uiso 1 1 calc R . .
C817 C 0.2369(3) 0.8189(2) 0.7872(3) 0.0334(13) 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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
N4 Mo1 N1 103.06(17) . . ?
N4 Mo1 N3 99.93(18) . . ?
N1 Mo1 N3 112.37(18) . . ?
N4 Mo1 N2 106.13(18) . . ?
N1 Mo1 N2 115.44(17) . . ?
N3 Mo1 N2 117.27(18) . . ?
C4 S1 C412 104.6(3) . . ?
C11 N1 C17 114.8(4) . . ?
C11 N1 Mo1 110.0(3) . . ?
C17 N1 Mo1 133.7(3) . . ?
C91 O1 C93 113.1(7) . . ?
N8 Mo2 N5 104.51(17) . . ?
N8 Mo2 N6 100.76(17) . . ?
N5 Mo2 N6 110.20(17) . . ?
N8 Mo2 N7 106.99(17) . . ?
N5 Mo2 N7 114.67(17) . . ?
N6 Mo2 N7 117.78(17) . . ?
C8 S2 C812 105.3(2) . . ?
C21 N2 C27 115.7(4) . . ?
C21 N2 Mo1 113.1(3) . . ?
C27 N2 Mo1 129.3(3) . . ?
C25 C2 C21 119.6(5) . . ?
C97 O2 C95 144(3) . . ?
C31 N3 C37 114.3(4) . . ?
C31 N3 Mo1 119.0(3) . . ?
C37 N3 Mo1 126.7(3) . . ?
C4 N4 Mo1 164.3(4) . . ?
N4 C4 C41 120.3(5) . . ?
N4 C4 S1 117.8(4) . . ?
C41 C4 S1 121.2(4) . . ?
C51 N5 C57 114.4(4) . . ?
C51 N5 Mo2 110.9(3) . . ?
C57 N5 Mo2 133.1(3) . . ?
C61 N6 C67 114.1(4) . . ?
C61 N6 Mo2 119.0(3) . . ?
C67 N6 Mo2 126.9(3) . . ?
C63 C6 C65 122.9(5) . . ?
C71 N7 C77 116.0(4) . . ?
C71 N7 Mo2 111.0(3) . . ?
C77 N7 Mo2 131.1(3) . . ?
N8 C8 C817 122.1(5) . . ?
N8 C8 S2 117.0(4) . . ?
C817 C8 S2 120.6(4) . . ?
C8 N8 Mo2 165.3(4) . . ?
C16 C11 C12 118.9(5) . . ?
C16 C11 N1 119.7(5) . . ?
C12 C11 N1 121.3(5) . . ?
C13 C12 C11 121.1(5) . . ?
C12 C13 C14 118.7(5) . . ?
C12 C13 C131 120.7(5) . . ?
C14 C13 C131 120.5(5) . . ?
C13 C14 C15 121.3(5) . . ?
C16 C15 C14 118.7(5) . . ?
C16 C15 C151 119.7(5) . . ?
C14 C15 C151 121.6(5) . . ?
C11 C16 C15 121.1(5) . . ?
N1 C17 C110 110.1(4) . . ?
N1 C17 C112 110.0(4) . . ?
C110 C17 C112 107.6(5) . . ?
N1 C17 C18 110.0(4) . . ?
C110 C17 C18 109.0(5) . . ?
C112 C17 C18 110.0(5) . . ?
C22 C21 C2 119.0(5) . . ?
C22 C21 N2 121.7(5) . . ?
C2 C21 N2 119.3(5) . . ?
C23 C22 C21 121.6(5) . . ?
C22 C23 C24 118.1(5) . . ?
C22 C23 C231 120.7(6) . . ?
C24 C23 C231 121.2(5) . . ?
C23 C24 C25 122.3(5) . . ?
C2 C25 C24 119.3(5) . . ?
C2 C25 C251 120.1(5) . . ?
C24 C25 C251 120.5(5) . . ?
N2 C27 C210 108.8(4) . . ?
N2 C27 C29 110.7(4) . . ?
C210 C27 C29 108.2(5) . . ?
N2 C27 C28 110.2(4) . . ?
C210 C27 C28 109.5(5) . . ?
C29 C27 C28 109.4(4) . . ?
C32 C31 C36 118.6(5) . . ?
C32 C31 N3 121.5(5) . . ?
C36 C31 N3 119.9(5) . . ?
C31 C32 C33 122.1(5) . . ?
C32 C33 C34 117.5(6) . . ?
C32 C33 C331 121.7(6) . . ?
C34 C33 C331 120.8(5) . . ?
C35 C34 C33 121.9(6) . . ?
C34 C35 C36 118.7(5) . . ?
C34 C35 C351 120.9(6) . . ?
C36 C35 C351 120.4(6) . . ?
C31 C36 C35 121.2(6) . . ?
N3 C37 C38 111.1(5) . . ?
N3 C37 C39 109.3(4) . . ?
C38 C37 C39 109.4(5) . . ?
N3 C37 C310 109.0(4) . . ?
C38 C37 C310 109.8(5) . . ?
C39 C37 C310 108.2(5) . . ?
C46 C41 C42 117.5(5) . . ?
C46 C41 C4 120.1(5) . . ?
C42 C41 C4 122.4(5) . . ?
C43 C42 C41 120.3(6) . . ?
C44 C43 C42 121.2(6) . . ?
C45 C44 C43 118.5(6) . . ?
C44 C45 C46 121.3(7) . . ?
C45 C46 C41 121.2(6) . . ?
C412 C47 C48 120.0(6) . . ?
C49 C48 C47 120.8(7) . . ?
C410 C49 C48 119.3(6) . . ?
C52 C51 C56 118.2(5) . . ?
C52 C51 N5 120.5(5) . . ?
C56 C51 N5 121.2(5) . . ?
C51 C52 C53 121.8(5) . . ?
C54 C53 C52 118.0(5) . . ?
C54 C53 C531 122.0(5) . . ?
C52 C53 C531 120.0(5) . . ?
C55 C54 C53 122.1(5) . . ?
C54 C55 C56 118.9(5) . . ?
C54 C55 C551 119.8(5) . . ?
C56 C55 C551 121.3(5) . . ?
C55 C56 C51 121.0(5) . . ?
C510 C57 N5 110.2(4) . . ?
C510 C57 C59 109.4(5) . . ?
N5 C57 C59 111.2(4) . . ?
C510 C57 C58 108.3(5) . . ?
N5 C57 C58 108.7(4) . . ?
C59 C57 C58 109.0(4) . . ?
C62 C61 C64 119.6(5) . . ?
C62 C61 N6 121.5(5) . . ?
C64 C61 N6 118.9(4) . . ?
C61 C62 C63 121.7(5) . . ?
C6 C63 C62 117.3(5) . . ?
C6 C63 C631 121.7(5) . . ?
C62 C63 C631 121.0(6) . . ?
C61 C64 C65 120.7(5) . . ?
C6 C65 C64 117.8(5) . . ?
C6 C65 C651 120.5(5) . . ?
C64 C65 C651 121.7(5) . . ?
N6 C67 C610 112.2(4) . . ?
N6 C67 C69 108.1(4) . . ?
C610 C67 C69 108.6(4) . . ?
N6 C67 C68 109.6(4) . . ?
C610 C67 C68 108.4(4) . . ?
C69 C67 C68 110.0(4) . . ?
C72 C71 C76 118.1(5) . . ?
C72 C71 N7 120.2(4) . . ?
C76 C71 N7 121.7(4) . . ?
C73 C72 C71 121.8(5) . . ?
C72 C73 C74 118.5(5) . . ?
C72 C73 C731 120.3(5) . . ?
C74 C73 C731 121.2(5) . . ?
C73 C74 C75 121.8(5) . . ?
C76 C75 C74 118.7(5) . . ?
C76 C75 C751 120.2(5) . . ?
C74 C75 C751 121.0(5) . . ?
C75 C76 C71 121.1(5) . . ?
N7 C77 C78 110.4(4) . . ?
N7 C77 C710 110.2(4) . . ?
C78 C77 C710 109.6(4) . . ?
N7 C77 C79 108.2(4) . . ?
C78 C77 C79 110.2(4) . . ?
C710 C77 C79 108.1(4) . . ?
C88 C87 C812 119.6(6) . . ?
C89' C88 C87 121.0(6) . . ?
C88 C89' C815 119.3(6) . . ?
C810 C89 C814 118.8(5) . . ?
O1 C91 C92 109.2(11) . . ?
O1 C93 C94 108.3(6) . . ?
O2 C95 C96 134(3) . . ?
O2 C97 C98 145(3) . . ?
C49 C410 C411 120.5(6) . . ?
C410 C411 C412 120.2(7) . . ?
C47 C412 C411 119.2(6) . . ?
C47 C412 S1 124.4(4) . . ?
C411 C412 S1 116.4(5) . . ?
C89 C810 C816 120.2(6) . . ?
C812 C811 C815 119.8(5) . . ?
C811 C812 C87 119.5(5) . . ?
C811 C812 S2 124.7(4) . . ?
C87 C812 S2 115.8(4) . . ?
C814 C813 C817 120.4(5) . . ?
C813 C814 C89 121.1(6) . . ?
C89' C815 C811 120.9(6) . . ?
C810 C816 C817 122.4(6) . . ?
C816 C817 C813 117.0(5) . . ?
C816 C817 C8 122.6(5) . . ?
C813 C817 C8 120.4(5) . . ?
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 N4 1.794(5) . ?
Mo1 N1 1.963(4) . ?
Mo1 N3 1.965(4) . ?
Mo1 N2 1.988(4) . ?
S1 C4 1.771(6) . ?
S1 C412 1.777(6) . ?
N1 C11 1.448(6) . ?
N1 C17 1.503(7) . ?
O1 C91 1.386(10) . ?
O1 C93 1.408(8) . ?
Mo2 N8 1.801(4) . ?
Mo2 N5 1.959(4) . ?
Mo2 N6 1.960(4) . ?
Mo2 N7 1.985(4) . ?
S2 C8 1.770(5) . ?
S2 C812 1.790(5) . ?
N2 C21 1.440(7) . ?
N2 C27 1.507(7) . ?
C2 C25 1.387(8) . ?
C2 C21 1.414(7) . ?
O2 C97 1.07(3) . ?
O2 C95 1.14(2) . ?
N3 C31 1.440(7) . ?
N3 C37 1.514(7) . ?
N4 C4 1.317(6) . ?
C4 C41 1.470(8) . ?
N5 C51 1.450(6) . ?
N5 C57 1.517(6) . ?
N6 C61 1.457(6) . ?
N6 C67 1.521(6) . ?
C6 C63 1.388(8) . ?
C6 C65 1.388(8) . ?
N7 C71 1.440(6) . ?
N7 C77 1.505(7) . ?
C8 N8 1.322(6) . ?
C8 C817 1.469(7) . ?
C11 C16 1.389(7) . ?
C11 C12 1.400(7) . ?
C12 C13 1.387(8) . ?
C13 C14 1.393(8) . ?
C13 C131 1.501(8) . ?
C14 C15 1.396(8) . ?
C15 C16 1.393(7) . ?
C15 C151 1.512(8) . ?
C17 C110 1.515(8) . ?
C17 C112 1.521(8) . ?
C17 C18 1.549(8) . ?
C21 C22 1.399(7) . ?
C22 C23 1.382(8) . ?
C23 C24 1.384(8) . ?
C23 C231 1.519(8) . ?
C24 C25 1.389(8) . ?
C25 C251 1.510(8) . ?
C27 C210 1.512(8) . ?
C27 C29 1.529(8) . ?
C27 C28 1.536(8) . ?
C31 C32 1.382(8) . ?
C31 C36 1.384(7) . ?
C32 C33 1.388(8) . ?
C33 C34 1.398(8) . ?
C33 C331 1.503(8) . ?
C34 C35 1.378(8) . ?
C35 C36 1.389(8) . ?
C35 C351 1.518(8) . ?
C37 C38 1.530(8) . ?
C37 C39 1.531(8) . ?
C37 C310 1.533(8) . ?
C41 C46 1.383(8) . ?
C41 C42 1.401(8) . ?
C42 C43 1.382(9) . ?
C43 C44 1.376(10) . ?
C44 C45 1.366(9) . ?
C45 C46 1.376(8) . ?
C47 C412 1.372(8) . ?
C47 C48 1.381(8) . ?
C48 C49 1.374(9) . ?
C49 C410 1.369(10) . ?
C51 C52 1.389(7) . ?
C51 C56 1.396(7) . ?
C52 C53 1.390(7) . ?
C53 C54 1.384(8) . ?
C53 C531 1.513(8) . ?
C54 C55 1.375(8) . ?
C55 C56 1.387(7) . ?
C55 C551 1.513(8) . ?
C57 C510 1.515(7) . ?
C57 C59 1.522(8) . ?
C57 C58 1.546(7) . ?
C61 C62 1.374(7) . ?
C61 C64 1.390(7) . ?
C62 C63 1.393(8) . ?
C63 C631 1.498(8) . ?
C64 C65 1.395(7) . ?
C65 C651 1.498(7) . ?
C67 C610 1.524(7) . ?
C67 C69 1.525(7) . ?
C67 C68 1.530(7) . ?
C71 C72 1.399(7) . ?
C71 C76 1.401(7) . ?
C72 C73 1.379(7) . ?
C73 C74 1.389(7) . ?
C73 C731 1.510(7) . ?
C74 C75 1.389(7) . ?
C75 C76 1.387(7) . ?
C75 C751 1.513(7) . ?
C77 C78 1.523(7) . ?
C77 C710 1.526(8) . ?
C77 C79 1.533(7) . ?
C87 C88 1.387(8) . ?
C87 C812 1.392(8) . ?
C88 C89' 1.358(9) . ?
C89' C815 1.367(8) . ?
C89 C810 1.367(9) . ?
C89 C814 1.397(8) . ?
C91 C92 1.479(16) . ?
C93 C94 1.485(10) . ?
C95 C96 1.35(3) . ?
C97 C98 1.37(2) . ?
C410 C411 1.378(9) . ?
C411 C412 1.390(8) . ?
C810 C816 1.374(8) . ?
C811 C812 1.361(7) . ?
C811 C815 1.397(8) . ?
C813 C814 1.374(8) . ?
C813 C817 1.406(7) . ?
C816 C817 1.388(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660915
