#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/71/2227161.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_2227161
loop_
_publ_author_name
'Yih, Kuang-Hway'
'Wang, Hsiao-Fen'
'Lee, Gene-Hsiang'
_publ_section_title
;
 Bis(carbonyl-κC)(N,N-dimethylthiocarbamoyl-κ²C,S)(pyridine-2-thiolato-κ²N,S)(triphenylphosphine-κP)molybdenum(II)
;
_journal_coeditor_code           BG2366
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1189
_journal_page_last               m1190
_journal_paper_doi               10.1107/S1600536810034562
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mo (C3 H6 N S) (C5 H4 N S) (C18 H15 P) (C O)2]'
_chemical_formula_moiety         'C28 H25 Mo N2 O2 P S2'
_chemical_formula_sum            'C28 H25 Mo N2 O2 P S2'
_chemical_formula_weight         612.53
_chemical_name_systematic
;
Bis(carbonyl-κC)(N,N-dimethylthiocarbamoyl-
κ²C,S)(pyridine-2-thiolato-
κ²N,S)(triphenylphosphine-κP)molybdenum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.0947(8)
_cell_length_b                   15.8720(6)
_cell_length_c                   17.8596(7)
_cell_measurement_reflns_used    3107
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.85
_cell_measurement_theta_min      2.31
_cell_volume                     5430.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41353
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.777
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         12460
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0357P)²+4.9994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                8888
_reflns_number_total             12460
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg2366.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227161
_cod_database_fobs_code          2227161
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo1 0.806022(19) 0.49072(2) 0.20800(2) 0.01743(10) Uani d . 1 . .
S S1 0.82845(6) 0.56981(8) 0.09595(7) 0.0248(3) Uani d . 1 . .
S S2 0.82401(6) 0.47101(7) 0.35379(7) 0.0216(2) Uani d . 1 . .
P P1 0.93923(6) 0.47268(7) 0.26360(7) 0.0170(2) Uani d . 1 . .
O O1 0.80516(19) 0.3184(2) 0.1255(2) 0.0383(9) Uani d . 1 . .
O O2 0.66462(18) 0.3986(2) 0.1908(2) 0.0407(9) Uani d . 1 . .
N N1 0.6957(2) 0.6123(2) 0.0831(2) 0.0260(9) Uani d . 1 . .
N N2 0.81074(18) 0.6102(2) 0.2784(2) 0.0210(8) Uani d . 1 . .
C C1 0.8062(2) 0.3835(3) 0.1558(3) 0.0237(10) Uani d . 1 . .
C C2 0.7146(2) 0.4383(3) 0.2006(3) 0.0274(11) Uani d . 1 . .
C C3 0.7511(2) 0.5672(3) 0.1156(3) 0.0216(10) Uani d . 1 . .
C C4 0.6906(3) 0.6710(3) 0.0191(3) 0.0397(14) Uani d . 1 . .
H H4A 0.7210 0.6521 -0.0114 0.060 Uiso calc R 1 . .
H H4B 0.7052 0.7272 0.0406 0.060 Uiso calc R 1 . .
H H4C 0.6422 0.6733 -0.0150 0.060 Uiso calc R 1 . .
C C5 0.6355(3) 0.6117(3) 0.1140(3) 0.0386(14) Uani d . 1 . .
H H5A 0.6460 0.5758 0.1608 0.058 Uiso calc R 1 . .
H H5B 0.5944 0.5897 0.0739 0.058 Uiso calc R 1 . .
H H5C 0.6261 0.6693 0.1280 0.058 Uiso calc R 1 . .
C C6 0.8229(2) 0.5806(3) 0.3522(3) 0.0222(10) Uani d . 1 . .
C C7 0.8324(3) 0.6347(3) 0.4162(3) 0.0310(12) Uani d . 1 . .
H H7 0.8406 0.6131 0.4679 0.037 Uiso calc R 1 . .
C C8 0.8295(3) 0.7203(3) 0.4025(3) 0.0367(13) Uani d . 1 . .
H H8 0.8364 0.7586 0.4451 0.044 Uiso calc R 1 . .
C C9 0.8167(3) 0.7506(3) 0.3271(3) 0.0349(13) Uani d . 1 . .
H H9 0.8139 0.8095 0.3170 0.042 Uiso calc R 1 . .
C C10 0.8080(3) 0.6941(3) 0.2670(3) 0.0289(11) Uani d . 1 . .
H H10 0.7996 0.7150 0.2151 0.035 Uiso calc R 1 . .
C C11 0.9890(2) 0.4740(3) 0.1922(3) 0.0191(9) Uani d . 1 . .
C C12 1.0533(2) 0.5140(3) 0.2086(3) 0.0260(11) Uani d . 1 . .
H H12 1.0702 0.5468 0.2550 0.031 Uiso calc R 1 . .
C C13 1.0928(2) 0.5061(3) 0.1574(3) 0.0320(12) Uani d . 1 . .
H H13 1.1369 0.5332 0.1691 0.038 Uiso calc R 1 . .
C C14 1.0688(3) 0.4595(3) 0.0903(3) 0.0335(13) Uani d . 1 . .
H H14 1.0966 0.4536 0.0560 0.040 Uiso calc R 1 . .
C C15 1.0043(3) 0.4210(3) 0.0723(3) 0.0338(12) Uani d . 1 . .
H H15 0.9872 0.3894 0.0252 0.041 Uiso calc R 1 . .
C C16 0.9646(2) 0.4288(3) 0.1236(3) 0.0254(11) Uani d . 1 . .
H H16 0.9201 0.4025 0.1112 0.030 Uiso calc R 1 . .
C C17 0.9711(2) 0.3735(3) 0.3144(3) 0.0192(10) Uani d . 1 . .
C C18 1.0428(2) 0.3568(3) 0.3409(3) 0.0248(11) Uani d . 1 . .
H H18 1.0748 0.3978 0.3339 0.030 Uiso calc R 1 . .
C C19 1.0673(3) 0.2815(3) 0.3770(3) 0.0276(11) Uani d . 1 . .
H H19 1.1162 0.2710 0.3951 0.033 Uiso calc R 1 . .
C C20 1.0214(3) 0.2214(3) 0.3869(3) 0.0292(11) Uani d . 1 . .
H H20 1.0386 0.1698 0.4124 0.035 Uiso calc R 1 . .
C C21 0.9497(3) 0.2360(3) 0.3598(3) 0.0284(11) Uani d . 1 . .
H H21 0.9180 0.1942 0.3661 0.034 Uiso calc R 1 . .
C C22 0.9252(2) 0.3118(3) 0.3236(3) 0.0212(10) Uani d . 1 . .
H H22 0.8764 0.3217 0.3049 0.025 Uiso calc R 1 . .
C C23 0.9799(2) 0.5561(3) 0.3320(3) 0.0182(9) Uani d . 1 . .
C C24 1.0134(2) 0.5434(3) 0.4113(3) 0.0224(10) Uani d . 1 . .
H H24 1.0184 0.4881 0.4325 0.027 Uiso calc R 1 . .
C C25 1.0397(2) 0.6121(3) 0.4596(3) 0.0277(11) Uani d . 1 . .
H H25 1.0617 0.6036 0.5142 0.033 Uiso calc R 1 . .
C C26 1.0340(3) 0.6926(3) 0.4289(3) 0.0300(12) Uani d . 1 . .
H H26 1.0530 0.7391 0.4620 0.036 Uiso calc R 1 . .
C C27 1.0005(3) 0.7054(3) 0.3496(3) 0.0310(12) Uani d . 1 . .
H H27 0.9960 0.7608 0.3284 0.037 Uiso calc R 1 . .
C C28 0.9738(2) 0.6377(3) 0.3016(3) 0.0247(11) Uani d . 1 . .
H H28 0.9509 0.6467 0.2473 0.030 Uiso calc R 1 . .
Mo Mo2 0.674279(19) 0.00407(2) 0.20870(2) 0.02074(10) Uani d U 1 . .
S S3 0.60303(7) 0.10985(8) 0.11544(8) 0.0313(3) Uani d . 1 . .
S S4 0.73214(6) -0.03888(8) 0.35052(7) 0.0250(3) Uani d . 1 . .
P P2 0.57175(6) -0.01510(8) 0.26382(7) 0.0222(3) Uani d . 1 . .
O O3 0.6161(2) -0.1508(2) 0.1027(2) 0.0444(10) Uani d . 1 . .
O O4 0.79629(19) -0.1014(2) 0.1818(2) 0.0422(10) Uani d . 1 . .
N N3 0.7251(2) 0.1167(3) 0.0823(2) 0.0307(10) Uani d . 1 . .
N N4 0.71783(19) 0.1094(2) 0.2930(2) 0.0241(9) Uani d . 1 . .
C C29 0.6359(2) -0.0925(3) 0.1423(3) 0.0269(10) Uani d U 1 . .
C C30 0.7558(3) -0.0579(3) 0.1958(3) 0.0295(11) Uani d . 1 . .
C C31 0.6867(2) 0.0848(3) 0.1233(3) 0.0251(11) Uani d . 1 . .
C C32 0.6979(3) 0.1766(4) 0.0178(3) 0.0485(16) Uani d . 1 . .
H H32A 0.6470 0.1716 -0.0022 0.073 Uiso calc R 1 . .
H H32B 0.7182 0.1643 -0.0245 0.073 Uiso calc R 1 . .
H H32C 0.7105 0.2341 0.0370 0.073 Uiso calc R 1 . .
C C33 0.7986(3) 0.0952(4) 0.0995(3) 0.0406(14) Uani d . 1 . .
H H33A 0.8129 0.0595 0.1464 0.061 Uiso calc R 1 . .
H H33B 0.8266 0.1469 0.1088 0.061 Uiso calc R 1 . .
H H33C 0.8058 0.0647 0.0548 0.061 Uiso calc R 1 . .
C C34 0.7465(2) 0.0687(3) 0.3624(3) 0.0251(11) Uani d . 1 . .
C C35 0.7818(2) 0.1125(3) 0.4309(3) 0.0295(12) Uani d . 1 . .
H H35 0.8008 0.0836 0.4792 0.035 Uiso calc R 1 . .
C C36 0.7884(3) 0.1967(4) 0.4265(3) 0.0372(13) Uani d . 1 . .
H H36 0.8135 0.2271 0.4721 0.045 Uiso calc R 1 . .
C C37 0.7590(3) 0.2404(3) 0.3563(3) 0.0366(13) Uani d . 1 . .
H H37 0.7630 0.2999 0.3538 0.044 Uiso calc R 1 . .
C C38 0.7239(3) 0.1944(3) 0.2908(3) 0.0314(12) Uani d . 1 . .
H H38 0.7034 0.2231 0.2426 0.038 Uiso calc R 1 . .
C C39 0.4836(2) -0.0016(3) 0.1958(3) 0.0265(10) Uani d . 1 . .
C C40 0.4703(3) -0.0151(3) 0.1159(3) 0.0337(12) Uani d . 1 . .
H H40 0.5071 -0.0319 0.0961 0.040 Uiso calc R 1 . .
C C41 0.4035(3) -0.0045(3) 0.0645(3) 0.0405(13) Uani d . 1 . .
H H41 0.3953 -0.0122 0.0097 0.049 Uiso calc R 1 . .
C C42 0.3491(3) 0.0170(4) 0.0927(3) 0.0446(15) Uani d . 1 . .
H H42 0.3034 0.0239 0.0574 0.054 Uiso calc R 1 . .
C C43 0.3611(3) 0.0286(3) 0.1717(3) 0.0337(12) Uani d . 1 . .
H H43 0.3234 0.0417 0.1914 0.040 Uiso calc R 1 . .
C C44 0.4278(2) 0.0212(3) 0.2226(3) 0.0277(11) Uani d . 1 . .
H H44 0.4359 0.0318 0.2770 0.033 Uiso calc R 1 . .
C C45 0.5651(2) -0.1195(3) 0.3041(3) 0.0256(11) Uani d . 1 . .
C C46 0.5118(3) -0.1382(3) 0.3360(3) 0.0361(13) Uani d . 1 . .
H H46 0.4776 -0.0967 0.3358 0.043 Uiso calc R 1 . .
C C47 0.5081(3) -0.2169(3) 0.3680(3) 0.0399(14) Uani d . 1 . .
H H47 0.4719 -0.2287 0.3906 0.048 Uiso calc R 1 . .
C C48 0.5561(3) -0.2778(3) 0.3675(3) 0.0391(14) Uani d . 1 . .
H H48 0.5530 -0.3316 0.3895 0.047 Uiso calc R 1 . .
C C49 0.6093(3) -0.2612(3) 0.3350(3) 0.0362(13) Uani d . 1 . .
H H49 0.6428 -0.3033 0.3346 0.043 Uiso calc R 1 . .
C C50 0.6130(3) -0.1825(3) 0.3032(3) 0.0300(12) Uani d . 1 . .
H H50 0.6489 -0.1712 0.2802 0.036 Uiso calc R 1 . .
C C51 0.5712(2) 0.0588(3) 0.3419(3) 0.0244(10) Uani d . 1 . .
C C52 0.5847(3) 0.0367(4) 0.4208(3) 0.0430(15) Uani d . 1 . .
H H52 0.5967 -0.0196 0.4373 0.052 Uiso calc R 1 . .
C C53 0.5805(4) 0.0973(4) 0.4745(4) 0.064(2) Uani d . 1 . .
H H53 0.5899 0.0825 0.5283 0.077 Uiso calc R 1 . .
C C54 0.5627(4) 0.1785(4) 0.4513(4) 0.062(2) Uani d . 1 . .
H H54 0.5580 0.2189 0.4886 0.074 Uiso calc R 1 . .
C C55 0.5518(3) 0.2020(4) 0.3752(4) 0.0512(17) Uani d . 1 . .
H H55 0.5411 0.2589 0.3597 0.061 Uiso calc R 1 . .
C C56 0.5564(3) 0.1425(3) 0.3207(3) 0.0369(13) Uani d . 1 . .
H H56 0.5493 0.1590 0.2678 0.044 Uiso calc R 1 . .
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Mo1 C2 . . 74.69(19) ?
C1 Mo1 C3 . . 102.06(18) ?
C2 Mo1 C3 . . 86.17(19) ?
C1 Mo1 N2 . . 175.17(16) ?
C2 Mo1 N2 . . 105.77(17) ?
C3 Mo1 N2 . . 82.77(15) ?
C1 Mo1 S1 . . 91.66(14) ?
C2 Mo1 S1 . . 122.74(14) ?
C3 Mo1 S1 . . 41.95(13) ?
N2 Mo1 S1 . . 92.07(10) ?
C1 Mo1 S2 . . 111.36(14) ?
C2 Mo1 S2 . . 81.89(14) ?
C3 Mo1 S2 . . 139.81(12) ?
N2 Mo1 S2 . . 64.16(10) ?
S1 Mo1 S2 . . 150.87(4) ?
C1 Mo1 P1 . . 86.29(14) ?
C2 Mo1 P1 . . 144.36(14) ?
C3 Mo1 P1 . . 127.78(13) ?
N2 Mo1 P1 . . 90.83(9) ?
S1 Mo1 P1 . . 86.98(4) ?
S2 Mo1 P1 . . 77.35(4) ?
C3 S1 Mo1 . . 55.04(16) ?
C6 S2 Mo1 . . 82.13(16) ?
C23 P1 C17 . . 105.9(2) ?
C23 P1 C11 . . 103.22(19) ?
C17 P1 C11 . . 99.83(19) ?
C23 P1 Mo1 . . 112.48(14) ?
C17 P1 Mo1 . . 116.98(14) ?
C11 P1 Mo1 . . 116.74(15) ?
C3 N1 C4 . . 123.4(4) ?
C3 N1 C5 . . 121.1(4) ?
C4 N1 C5 . . 115.3(4) ?
C10 N2 C6 . . 118.6(4) ?
C10 N2 Mo1 . . 138.9(3) ?
C6 N2 Mo1 . . 102.5(3) ?
O1 C1 Mo1 . . 178.3(4) ?
O2 C2 Mo1 . . 170.3(4) ?
N1 C3 S1 . . 127.4(4) ?
N1 C3 Mo1 . . 148.5(4) ?
S1 C3 Mo1 . . 83.00(19) ?
N1 C4 H4A . . 109.5 ?
N1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
N1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N1 C5 H5A . . 109.5 ?
N1 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
N1 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
N2 C6 C7 . . 121.7(4) ?
N2 C6 S2 . . 111.2(3) ?
C7 C6 S2 . . 127.1(4) ?
C8 C7 C6 . . 118.2(5) ?
C8 C7 H7 . . 120.9 ?
C6 C7 H7 . . 120.9 ?
C9 C8 C7 . . 120.2(5) ?
C9 C8 H8 . . 119.9 ?
C7 C8 H8 . . 119.9 ?
C10 C9 C8 . . 118.6(5) ?
C10 C9 H9 . . 120.7 ?
C8 C9 H9 . . 120.7 ?
N2 C10 C9 . . 122.8(5) ?
N2 C10 H10 . . 118.6 ?
C9 C10 H10 . . 118.6 ?
C16 C11 C12 . . 118.9(4) ?
C16 C11 P1 . . 119.3(3) ?
C12 C11 P1 . . 121.6(3) ?
C13 C12 C11 . . 120.1(5) ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C14 C13 C12 . . 120.5(5) ?
C14 C13 H13 . . 119.8 ?
C12 C13 H13 . . 119.8 ?
C13 C14 C15 . . 120.2(5) ?
C13 C14 H14 . . 119.9 ?
C15 C14 H14 . . 119.9 ?
C14 C15 C16 . . 119.5(5) ?
C14 C15 H15 . . 120.3 ?
C16 C15 H15 . . 120.3 ?
C11 C16 C15 . . 120.9(5) ?
C11 C16 H16 . . 119.6 ?
C15 C16 H16 . . 119.6 ?
C22 C17 C18 . . 118.5(4) ?
C22 C17 P1 . . 121.3(3) ?
C18 C17 P1 . . 120.1(3) ?
C19 C18 C17 . . 120.7(4) ?
C19 C18 H18 . . 119.6 ?
C17 C18 H18 . . 119.6 ?
C20 C19 C18 . . 120.1(5) ?
C20 C19 H19 . . 119.9 ?
C18 C19 H19 . . 119.9 ?
C19 C20 C21 . . 120.3(5) ?
C19 C20 H20 . . 119.9 ?
C21 C20 H20 . . 119.9 ?
C22 C21 C20 . . 119.4(5) ?
C22 C21 H21 . . 120.3 ?
C20 C21 H21 . . 120.3 ?
C21 C22 C17 . . 120.9(4) ?
C21 C22 H22 . . 119.5 ?
C17 C22 H22 . . 119.5 ?
C24 C23 C28 . . 119.3(4) ?
C24 C23 P1 . . 124.2(3) ?
C28 C23 P1 . . 116.5(3) ?
C23 C24 C25 . . 119.8(4) ?
C23 C24 H24 . . 120.1 ?
C25 C24 H24 . . 120.1 ?
C26 C25 C24 . . 120.5(4) ?
C26 C25 H25 . . 119.8 ?
C24 C25 H25 . . 119.8 ?
C25 C26 C27 . . 119.8(5) ?
C25 C26 H26 . . 120.1 ?
C27 C26 H26 . . 120.1 ?
C28 C27 C26 . . 119.9(5) ?
C28 C27 H27 . . 120.0 ?
C26 C27 H27 . . 120.0 ?
C27 C28 C23 . . 120.7(4) ?
C27 C28 H28 . . 119.7 ?
C23 C28 H28 . . 119.7 ?
C29 Mo2 C30 . . 74.2(2) ?
C29 Mo2 C31 . . 98.75(19) ?
C30 Mo2 C31 . . 86.17(19) ?
C29 Mo2 N4 . . 175.61(17) ?
C30 Mo2 N4 . . 106.20(18) ?
C31 Mo2 N4 . . 85.63(16) ?
C29 Mo2 S3 . . 94.65(15) ?
C30 Mo2 S3 . . 125.80(14) ?
C31 Mo2 S3 . . 42.35(13) ?
N4 Mo2 S3 . . 88.60(11) ?
C29 Mo2 S4 . . 111.94(15) ?
C30 Mo2 S4 . . 80.62(15) ?
C31 Mo2 S4 . . 141.47(13) ?
N4 Mo2 S4 . . 64.05(11) ?
S3 Mo2 S4 . . 147.71(4) ?
C29 Mo2 P2 . . 85.62(14) ?
C30 Mo2 P2 . . 140.90(14) ?
C31 Mo2 P2 . . 130.56(13) ?
N4 Mo2 P2 . . 91.54(9) ?
S3 Mo2 P2 . . 88.30(4) ?
S4 Mo2 P2 . . 76.33(4) ?
C31 S3 Mo2 . . 55.22(17) ?
C34 S4 Mo2 . . 82.35(17) ?
C51 P2 C45 . . 105.3(2) ?
C51 P2 C39 . . 101.8(2) ?
C45 P2 C39 . . 101.3(2) ?
C51 P2 Mo2 . . 114.16(15) ?
C45 P2 Mo2 . . 115.02(16) ?
C39 P2 Mo2 . . 117.41(16) ?
C31 N3 C33 . . 121.4(4) ?
C31 N3 C32 . . 123.0(4) ?
C33 N3 C32 . . 115.5(4) ?
C38 N4 C34 . . 118.8(4) ?
C38 N4 Mo2 . . 137.9(3) ?
C34 N4 Mo2 . . 103.3(3) ?
O3 C29 Mo2 . . 176.9(4) ?
O4 C30 Mo2 . . 170.4(5) ?
N3 C31 S3 . . 126.8(4) ?
N3 C31 Mo2 . . 150.8(4) ?
S3 C31 Mo2 . . 82.43(19) ?
N3 C32 H32A . . 109.5 ?
N3 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
N3 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
N3 C33 H33A . . 109.5 ?
N3 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
N3 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
N4 C34 C35 . . 121.6(5) ?
N4 C34 S4 . . 110.3(3) ?
C35 C34 S4 . . 128.1(4) ?
C36 C35 C34 . . 118.3(5) ?
C36 C35 H35 . . 120.8 ?
C34 C35 H35 . . 120.8 ?
C35 C36 C37 . . 121.4(5) ?
C35 C36 H36 . . 119.3 ?
C37 C36 H36 . . 119.3 ?
C38 C37 C36 . . 117.9(5) ?
C38 C37 H37 . . 121.0 ?
C36 C37 H37 . . 121.0 ?
N4 C38 C37 . . 122.0(5) ?
N4 C38 H38 . . 119.0 ?
C37 C38 H38 . . 119.0 ?
C40 C39 C44 . . 117.9(4) ?
C40 C39 P2 . . 120.8(4) ?
C44 C39 P2 . . 121.3(4) ?
C39 C40 C41 . . 120.6(5) ?
C39 C40 H40 . . 119.7 ?
C41 C40 H40 . . 119.7 ?
C42 C41 C40 . . 120.3(5) ?
C42 C41 H41 . . 119.9 ?
C40 C41 H41 . . 119.9 ?
C43 C42 C41 . . 119.8(5) ?
C43 C42 H42 . . 120.1 ?
C41 C42 H42 . . 120.1 ?
C42 C43 C44 . . 120.1(5) ?
C42 C43 H43 . . 119.9 ?
C44 C43 H43 . . 119.9 ?
C43 C44 C39 . . 121.2(5) ?
C43 C44 H44 . . 119.4 ?
C39 C44 H44 . . 119.4 ?
C46 C45 C50 . . 118.3(5) ?
C46 C45 P2 . . 120.8(4) ?
C50 C45 P2 . . 120.9(4) ?
C47 C46 C45 . . 120.4(5) ?
C47 C46 H46 . . 119.8 ?
C45 C46 H46 . . 119.8 ?
C48 C47 C46 . . 120.6(5) ?
C48 C47 H47 . . 119.7 ?
C46 C47 H47 . . 119.7 ?
C47 C48 C49 . . 120.2(5) ?
C47 C48 H48 . . 119.9 ?
C49 C48 H48 . . 119.9 ?
C50 C49 C48 . . 119.1(5) ?
C50 C49 H49 . . 120.5 ?
C48 C49 H49 . . 120.5 ?
C49 C50 C45 . . 121.4(5) ?
C49 C50 H50 . . 119.3 ?
C45 C50 H50 . . 119.3 ?
C56 C51 C52 . . 118.4(5) ?
C56 C51 P2 . . 117.1(4) ?
C52 C51 P2 . . 124.5(4) ?
C53 C52 C51 . . 119.6(6) ?
C53 C52 H52 . . 120.2 ?
C51 C52 H52 . . 120.2 ?
C54 C53 C52 . . 120.7(6) ?
C54 C53 H53 . . 119.7 ?
C52 C53 H53 . . 119.7 ?
C55 C54 C53 . . 120.7(6) ?
C55 C54 H54 . . 119.6 ?
C53 C54 H54 . . 119.6 ?
C54 C55 C56 . . 119.4(6) ?
C54 C55 H55 . . 120.3 ?
C56 C55 H55 . . 120.3 ?
C55 C56 C51 . . 121.2(5) ?
C55 C56 H56 . . 119.4 ?
C51 C56 H56 . . 119.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 C1 . 1.941(5) ?
Mo1 C2 . 1.984(5) ?
Mo1 C3 . 2.077(5) ?
Mo1 N2 . 2.261(4) ?
Mo1 S1 . 2.5156(12) ?
Mo1 S2 . 2.5378(12) ?
Mo1 P1 . 2.5746(11) ?
S1 C3 . 1.694(5) ?
S2 C6 . 1.739(5) ?
P1 C23 . 1.819(4) ?
P1 C17 . 1.833(5) ?
P1 C11 . 1.842(4) ?
O1 C1 . 1.163(5) ?
O2 C2 . 1.153(5) ?
N1 C3 . 1.304(5) ?
N1 C4 . 1.454(6) ?
N1 C5 . 1.472(6) ?
N2 C10 . 1.346(6) ?
N2 C6 . 1.351(6) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C6 C7 . 1.396(6) ?
C7 C8 . 1.380(7) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.379(7) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.368(7) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 C16 . 1.376(6) ?
C11 C12 . 1.390(6) ?
C12 C13 . 1.385(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.366(7) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.379(7) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.390(6) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C22 . 1.389(6) ?
C17 C18 . 1.399(6) ?
C18 C19 . 1.377(6) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.375(7) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.394(7) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.384(6) ?
C21 H21 . 0.9500 ?
C22 H22 . 0.9500 ?
C23 C24 . 1.387(6) ?
C23 C28 . 1.396(6) ?
C24 C25 . 1.392(6) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.382(7) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.387(7) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.379(6) ?
C27 H27 . 0.9500 ?
C28 H28 . 0.9500 ?
Mo2 C29 . 1.948(5) ?
Mo2 C30 . 1.982(5) ?
Mo2 C31 . 2.064(5) ?
Mo2 N4 . 2.243(4) ?
Mo2 S3 . 2.4907(13) ?
Mo2 S4 . 2.5407(12) ?
Mo2 P2 . 2.5555(12) ?
S3 C31 . 1.692(5) ?
S4 C34 . 1.735(5) ?
P2 C51 . 1.825(5) ?
P2 C45 . 1.828(5) ?
P2 C39 . 1.833(5) ?
O3 C29 . 1.161(5) ?
O4 C30 . 1.151(6) ?
N3 C31 . 1.315(6) ?
N3 C33 . 1.454(6) ?
N3 C32 . 1.468(6) ?
N4 C38 . 1.356(6) ?
N4 C34 . 1.361(6) ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C34 C35 . 1.399(6) ?
C35 C36 . 1.348(7) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.398(7) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.378(7) ?
C37 H37 . 0.9500 ?
C38 H38 . 0.9500 ?
C39 C40 . 1.387(6) ?
C39 C44 . 1.393(6) ?
C40 C41 . 1.387(7) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.377(7) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.371(7) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.379(7) ?
C43 H43 . 0.9500 ?
C44 H44 . 0.9500 ?
C45 C46 . 1.388(6) ?
C45 C50 . 1.390(7) ?
C46 C47 . 1.386(7) ?
C46 H46 . 0.9500 ?
C47 C48 . 1.367(8) ?
C47 H47 . 0.9500 ?
C48 C49 . 1.387(7) ?
C48 H48 . 0.9500 ?
C49 C50 . 1.384(7) ?
C49 H49 . 0.9500 ?
C50 H50 . 0.9500 ?
C51 C56 . 1.389(7) ?
C51 C52 . 1.396(7) ?
C52 C53 . 1.380(8) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.367(9) ?
C53 H53 . 0.9500 ?
C54 C55 . 1.362(9) ?
C54 H54 . 0.9500 ?
C55 C56 . 1.379(7) ?
C55 H55 . 0.9500 ?
C56 H56 . 0.9500 ?
