#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000725.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_7000725
loop_
_publ_author_name
'Majumdar, Amit'
'Pal, Kuntal'
'Sarkar, Sabyasachi'
_publ_section_title
;
 Necessity of fine tuning in Mo(iv) bis(dithiolene) complexes to
 warrant nitrate reduction
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1927
_journal_page_last               1938
_journal_paper_doi               10.1039/b815436h
_journal_year                    2009
_chemical_compound_source        'Sodium Molybdate'
_chemical_formula_moiety         'C33 H22 Mo N4 P S5 , C8 H20 N, C H2 Cl2'
_chemical_formula_sum            'C42 H44 Cl2 Mo N5 P S5'
_chemical_formula_weight         976.98
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.126(5)
_cell_angle_beta                 101.684(5)
_cell_angle_gamma                97.983(5)
_cell_formula_units_Z            2
_cell_length_a                   11.086(5)
_cell_length_b                   11.646(5)
_cell_length_c                   18.305(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.32
_cell_volume                     2240.7(15)
_computing_cell_refinement       'SAINT 6.45(Bruker, 2003)'
_computing_data_collection       'SMART 5.628(Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45(Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e, ORTEP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14920
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_correction_T_min  0.9442
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             988
_exptl_crystal_recrystallization_method 'Dichloromethane, petroleum ether'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         10640
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0751
_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)+(0.0244P)²+23.5508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.2109
_reflns_number_gt                7697
_reflns_number_total             10640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815436h.txt
_cod_data_source_block           13apram
_cod_database_code               7000725
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
Mo1 Mo 0.71656(5) 0.21664(5) 0.77094(3) 0.01555(14) Uani 1 1 d . . .
P1 P 0.60523(16) 0.11957(15) 0.86197(10) 0.0184(4) Uani 1 1 d . . .
S1 S 0.50914(15) 0.23779(16) 0.72062(10) 0.0210(4) Uani 1 1 d . . .
S2 S 0.72107(17) 0.17865(18) 0.63950(10) 0.0273(4) Uani 1 1 d . . .
S3 S 0.72327(15) 0.37837(14) 0.86943(9) 0.0184(3) Uani 1 1 d . . .
S4 S 0.92259(17) 0.31457(16) 0.78092(11) 0.0251(4) Uani 1 1 d . . .
S5 S 0.80497(16) 0.04159(14) 0.77629(10) 0.0209(4) Uani 1 1 d . . .
Cl1 Cl 1.1810(3) 0.3949(3) 0.6921(2) 0.0981(14) Uani 1 1 d . . .
Cl2 Cl 0.9987(3) 0.3744(3) 0.5482(3) 0.0904(12) Uani 1 1 d . . .
N1 N 0.2764(7) 0.2374(7) 0.5386(4) 0.0433(19) Uani 1 1 d . . .
N2 N 0.5323(8) 0.1588(10) 0.4409(4) 0.067(3) Uani 1 1 d . . .
N3 N 0.9095(6) 0.6509(6) 1.0023(4) 0.0295(14) Uani 1 1 d . . .
N4 N 1.1687(6) 0.5821(6) 0.8718(4) 0.0357(16) Uani 1 1 d . . .
N5 N 0.7228(7) 0.6142(5) 0.6781(4) 0.0304(15) Uani 1 1 d . . .
C1 C 0.4840(6) 0.2138(6) 0.6223(4) 0.0214(14) Uani 1 1 d . . .
C2 C 0.3664(7) 0.2268(6) 0.5772(4) 0.0248(15) Uani 1 1 d . . .
C3 C 0.5768(7) 0.1892(6) 0.5872(4) 0.0228(14) Uani 1 1 d . . .
C4 C 0.5548(8) 0.1717(9) 0.5057(5) 0.040(2) Uani 1 1 d . . .
C5 C 0.9547(7) 0.4430(6) 0.8508(4) 0.0232(15) Uani 1 1 d . . .
C6 C 1.0734(7) 0.5191(6) 0.8631(4) 0.0268(16) Uani 1 1 d . . .
C7 C 0.8713(6) 0.4694(5) 0.8913(4) 0.0186(13) Uani 1 1 d . . .
C8 C 0.8937(7) 0.5709(6) 0.9528(4) 0.0222(14) Uani 1 1 d . . .
C9 C 0.9168(6) 0.0259(6) 0.7180(4) 0.0218(14) Uani 1 1 d . . .
C10 C 0.8776(7) -0.0349(6) 0.6408(4) 0.0241(15) Uani 1 1 d . . .
H10 H 0.7928 -0.0598 0.6181 0.029 Uiso 1 1 calc R . .
C11 C 0.9653(7) -0.0567(7) 0.5997(4) 0.0294(17) Uani 1 1 d . . .
H11 H 0.9383 -0.0954 0.5487 0.035 Uiso 1 1 calc R . .
C12 C 1.0938(7) -0.0230(6) 0.6316(4) 0.0268(16) Uani 1 1 d . . .
C13 C 1.1309(7) 0.0372(7) 0.7074(5) 0.0290(17) Uani 1 1 d . . .
H13 H 1.2158 0.0619 0.7300 0.035 Uiso 1 1 calc R . .
C14 C 1.0439(7) 0.0613(6) 0.7500(4) 0.0257(15) Uani 1 1 d . . .
H14 H 1.0712 0.1016 0.8006 0.031 Uiso 1 1 calc R . .
C15 C 1.1884(8) -0.0530(8) 0.5859(5) 0.0370(19) Uani 1 1 d . . .
H15A H 1.1455 -0.0944 0.5351 0.055 Uiso 1 1 calc R . .
H15B H 1.2393 -0.1025 0.6098 0.055 Uiso 1 1 calc R . .
H15C H 1.2406 0.0187 0.5836 0.055 Uiso 1 1 calc R . .
C16 C 0.7149(7) 0.0714(5) 0.9345(4) 0.0176(13) Uani 1 1 d . . .
C17 C 0.6955(7) -0.0381(6) 0.9518(4) 0.0233(15) Uani 1 1 d . . .
H17 H 0.6236 -0.0925 0.9254 0.028 Uiso 1 1 calc R . .
C18 C 0.7813(8) -0.0701(7) 1.0083(5) 0.0324(18) Uani 1 1 d . . .
H18 H 0.7659 -0.1451 1.0192 0.039 Uiso 1 1 calc R . .
C19 C 0.8875(7) 0.0078(7) 1.0474(4) 0.0296(17) Uani 1 1 d . . .
H19 H 0.9450 -0.0139 1.0846 0.036 Uiso 1 1 calc R . .
C20 C 0.9090(7) 0.1198(7) 1.0314(4) 0.0272(16) Uani 1 1 d . . .
H20 H 0.9796 0.1746 1.0594 0.033 Uiso 1 1 calc R . .
C21 C 0.8237(6) 0.1511(6) 0.9725(4) 0.0212(14) Uani 1 1 d . . .
H21 H 0.8405 0.2244 0.9594 0.025 Uiso 1 1 calc R . .
C22 C 0.4846(7) -0.0113(6) 0.8187(4) 0.0223(14) Uani 1 1 d . . .
C23 C 0.4024(6) -0.0518(6) 0.8621(4) 0.0211(14) Uani 1 1 d . . .
H23 H 0.4075 -0.0091 0.9109 0.025 Uiso 1 1 calc R . .
C24 C 0.3155(7) -0.1527(6) 0.8329(4) 0.0264(16) Uani 1 1 d . . .
H24 H 0.2625 -0.1787 0.8623 0.032 Uiso 1 1 calc R . .
C25 C 0.3048(7) -0.2177(6) 0.7598(4) 0.0282(16) Uani 1 1 d . . .
H25 H 0.2460 -0.2873 0.7406 0.034 Uiso 1 1 calc R . .
C26 C 0.3824(7) -0.1775(6) 0.7162(4) 0.0258(15) Uani 1 1 d . . .
H26 H 0.3739 -0.2195 0.6668 0.031 Uiso 1 1 calc R . .
C27 C 0.4745(6) -0.0743(6) 0.7446(4) 0.0188(13) Uani 1 1 d . . .
H27 H 0.5272 -0.0486 0.7149 0.023 Uiso 1 1 calc R . .
C28 C 0.5232(6) 0.2158(6) 0.9169(4) 0.0192(13) Uani 1 1 d . . .
C29 C 0.4106(7) 0.2428(6) 0.8800(4) 0.0243(15) Uani 1 1 d . . .
H29 H 0.3753 0.2081 0.8290 0.029 Uiso 1 1 calc R . .
C30 C 0.3523(7) 0.3212(7) 0.9196(5) 0.0281(16) Uani 1 1 d . . .
H30 H 0.2780 0.3396 0.8947 0.034 Uiso 1 1 calc R . .
C31 C 0.4018(7) 0.3727(7) 0.9953(5) 0.0296(17) Uani 1 1 d . . .
H31 H 0.3619 0.4266 1.0207 0.035 Uiso 1 1 calc R . .
C32 C 0.5106(7) 0.3446(6) 1.0333(4) 0.0258(16) Uani 1 1 d . . .
H32 H 0.5431 0.3773 1.0849 0.031 Uiso 1 1 calc R . .
C33 C 0.5717(7) 0.2666(6) 0.9937(4) 0.0264(16) Uani 1 1 d . . .
H33 H 0.6459 0.2484 1.0191 0.032 Uiso 1 1 calc R . .
C34 C 1.0618(10) 0.3009(10) 0.6195(6) 0.057(3) Uani 1 1 d . . .
H34A H 0.9954 0.2694 0.6417 0.069 Uiso 1 1 calc R . .
H34B H 1.0953 0.2347 0.5963 0.069 Uiso 1 1 calc R . .
C35A C 0.8580(14) 0.5706(11) 0.6896(9) 0.031(3) Uani 0.532(12) 1 d P A 1
H35A H 0.8770 0.5425 0.7367 0.038 Uiso 0.532(12) 1 calc PR A 1
H35B H 0.8586 0.5077 0.6473 0.038 Uiso 0.532(12) 1 calc PR A 1
C35B C 0.8125(14) 0.7138(13) 0.6725(11) 0.031(3) Uani 0.468(12) 1 d PD A 2
H35C H 0.8076 0.7845 0.7080 0.038 Uiso 0.468(12) 1 calc PR A 2
H35D H 0.7936 0.7288 0.6213 0.038 Uiso 0.468(12) 1 calc PR A 2
C36 C 0.9525(11) 0.6827(15) 0.6923(11) 0.149(10) Uani 1 1 d D . .
H36A H 1.0353 0.6644 0.6990 0.224 Uiso 0.532(12) 1 calc PR A 1
H36B H 0.9496 0.7440 0.7342 0.224 Uiso 0.532(12) 1 calc PR A 1
H36C H 0.9313 0.7094 0.6454 0.224 Uiso 0.532(12) 1 calc PR A 1
H36D H 1.0127 0.7482 0.6890 0.224 Uiso 0.468(12) 1 d PR A 2
H36E H 0.9556 0.6137 0.6559 0.224 Uiso 0.468(12) 1 d PR A 2
H36F H 0.9715 0.6670 0.7428 0.224 Uiso 0.468(12) 1 d PR A 2
C37A C 0.6950(16) 0.6298(11) 0.5957(9) 0.035(3) Uani 0.520(13) 1 d PD A 1
H37A H 0.7593 0.6891 0.5881 0.043 Uiso 0.520(13) 1 calc PR A 1
H37B H 0.6145 0.6539 0.5824 0.043 Uiso 0.520(13) 1 calc PR A 1
C37B C 0.7262(17) 0.4949(13) 0.6355(9) 0.035(3) Uani 0.480(13) 1 d PD A 2
H37C H 0.6647 0.4356 0.6456 0.043 Uiso 0.480(13) 1 calc PR A 2
H37D H 0.8084 0.4747 0.6502 0.043 Uiso 0.480(13) 1 calc PR A 2
C38 C 0.6938(14) 0.5008(12) 0.5448(7) 0.110(6) Uani 1 1 d D . .
H38A H 0.6762 0.5041 0.4918 0.166 Uiso 0.520(13) 1 calc PR A 1
H38B H 0.6304 0.4433 0.5536 0.166 Uiso 0.520(13) 1 calc PR A 1
H38C H 0.7741 0.4785 0.5589 0.166 Uiso 0.520(13) 1 calc PR A 1
H38D H 0.6947 0.4247 0.5147 0.166 Uiso 0.480(13) 1 d PR A 2
H38E H 0.7555 0.5596 0.5357 0.166 Uiso 0.480(13) 1 d PR A 2
H38F H 0.6125 0.5211 0.5310 0.166 Uiso 0.480(13) 1 d PR A 2
C39A C 0.7420(14) 0.7322(11) 0.7296(8) 0.026(4) Uani 0.527(18) 1 d P A 1
H39A H 0.6759 0.7735 0.7107 0.031 Uiso 0.527(18) 1 calc PR A 1
H39B H 0.8210 0.7782 0.7279 0.031 Uiso 0.527(18) 1 calc PR A 1
C39B C 0.7208(18) 0.6071(12) 0.7628(10) 0.035(5) Uani 0.473(18) 1 d P A 2
H39C H 0.6402 0.5633 0.7637 0.041 Uiso 0.473(18) 1 calc PR A 2
H39D H 0.7846 0.5637 0.7819 0.041 Uiso 0.473(18) 1 calc PR A 2
C40 C 0.743(2) 0.7263(11) 0.8145(6) 0.137(9) Uani 1 1 d . . .
H40A H 0.7556 0.8053 0.8445 0.205 Uiso 0.527(18) 1 calc PR A 1
H40B H 0.8094 0.6874 0.8342 0.205 Uiso 0.527(18) 1 calc PR A 1
H40C H 0.6642 0.6826 0.8169 0.205 Uiso 0.527(18) 1 calc PR A 1
H40D H 0.7405 0.7169 0.8653 0.205 Uiso 0.473(18) 1 d PR A 2
H40E H 0.6791 0.7694 0.7966 0.205 Uiso 0.473(18) 1 d PR A 2
H40F H 0.8235 0.7692 0.8148 0.205 Uiso 0.473(18) 1 d PR A 2
C41A C 0.6379(14) 0.5182(13) 0.6924(9) 0.035(4) Uani 0.523(18) 1 d PD A 1
H41A H 0.6601 0.5125 0.7455 0.042 Uiso 0.523(18) 1 calc PR A 1
H41B H 0.6416 0.4432 0.6608 0.042 Uiso 0.523(18) 1 calc PR A 1
C41B C 0.5868(15) 0.6441(13) 0.6443(10) 0.032(5) Uani 0.477(18) 1 d P A 2
H41C H 0.5808 0.7248 0.6659 0.039 Uiso 0.477(18) 1 calc PR A 2
H41D H 0.5689 0.6325 0.5891 0.039 Uiso 0.477(18) 1 calc PR A 2
C42 C 0.4963(11) 0.5505(9) 0.6709(11) 0.121(8) Uani 1 1 d D . .
H42A H 0.4364 0.4891 0.6792 0.181 Uiso 0.523(18) 1 calc PR A 1
H42B H 0.4759 0.5564 0.6184 0.181 Uiso 0.523(18) 1 calc PR A 1
H42C H 0.4941 0.6247 0.7028 0.181 Uiso 0.523(18) 1 calc PR A 1
H42D H 0.4124 0.5625 0.6528 0.181 Uiso 0.477(18) 1 d PR A 2
H42E H 0.5147 0.5613 0.7255 0.181 Uiso 0.477(18) 1 d PR A 2
H42F H 0.5038 0.4714 0.6489 0.181 Uiso 0.477(18) 1 d PR A 2
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'
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'
Cl Cl 0.1484 0.1585 '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
S3 Mo1 S1 86.78(6) . . ?
S3 Mo1 S4 81.93(7) . . ?
S1 Mo1 S4 138.28(7) . . ?
S3 Mo1 S2 139.01(7) . . ?
S1 Mo1 S2 82.12(6) . . ?
S4 Mo1 S2 80.69(7) . . ?
S3 Mo1 S5 129.51(7) . . ?
S1 Mo1 S5 130.12(7) . . ?
S4 Mo1 S5 86.07(7) . . ?
S2 Mo1 S5 85.85(7) . . ?
S3 Mo1 P1 77.16(6) . . ?
S1 Mo1 P1 80.61(7) . . ?
S4 Mo1 P1 134.36(7) . . ?
S2 Mo1 P1 138.43(7) . . ?
S5 Mo1 P1 77.17(6) . . ?
C22 P1 C28 102.5(3) . . ?
C22 P1 C16 104.5(3) . . ?
C28 P1 C16 104.2(3) . . ?
C22 P1 Mo1 116.8(2) . . ?
C28 P1 Mo1 115.1(2) . . ?
C16 P1 Mo1 112.2(2) . . ?
C1 S1 Mo1 108.4(2) . . ?
C3 S2 Mo1 108.2(2) . . ?
C7 S3 Mo1 108.8(2) . . ?
C5 S4 Mo1 108.7(3) . . ?
C9 S5 Mo1 112.8(2) . . ?
C35B N5 C41A 174.0(11) . . ?
C35B N5 C37B 118.3(11) . . ?
C41A N5 C37B 65.3(9) . . ?
C35B N5 C39A 58.3(9) . . ?
C41A N5 C39A 117.2(10) . . ?
C37B N5 C39A 169.5(10) . . ?
C35B N5 C37A 71.8(9) . . ?
C41A N5 C37A 114.1(9) . . ?
C37B N5 C37A 77.9(8) . . ?
C39A N5 C37A 108.7(8) . . ?
C35B N5 C39B 113.1(10) . . ?
C41A N5 C39B 61.0(9) . . ?
C37B N5 C39B 108.8(9) . . ?
C39A N5 C39B 66.6(8) . . ?
C37A N5 C39B 166.5(11) . . ?
C35B N5 C41B 105.0(9) . . ?
C41A N5 C41B 77.7(9) . . ?
C37B N5 C41B 106.7(9) . . ?
C39A N5 C41B 83.8(8) . . ?
C37A N5 C41B 62.8(9) . . ?
C39B N5 C41B 103.7(10) . . ?
C35B N5 C35A 74.2(8) . . ?
C41A N5 C35A 104.5(8) . . ?
C37B N5 C35A 62.8(9) . . ?
C39A N5 C35A 107.1(8) . . ?
C37A N5 C35A 104.0(10) . . ?
C39B N5 C35A 89.5(9) . . ?
C41B N5 C35A 165.5(10) . . ?
C3 C1 C2 119.2(7) . . ?
C3 C1 S1 120.6(6) . . ?
C2 C1 S1 120.1(5) . . ?
N1 C2 C1 176.5(9) . . ?
C1 C3 C4 119.8(7) . . ?
C1 C3 S2 120.7(6) . . ?
C4 C3 S2 119.6(5) . . ?
N2 C4 C3 177.0(9) . . ?
C7 C5 C6 121.7(7) . . ?
C7 C5 S4 120.7(6) . . ?
C6 C5 S4 117.6(5) . . ?
N4 C6 C5 178.5(9) . . ?
C5 C7 C8 123.9(7) . . ?
C5 C7 S3 119.7(5) . . ?
C8 C7 S3 116.3(5) . . ?
N3 C8 C7 178.7(8) . . ?
C14 C9 C10 118.6(7) . . ?
C14 C9 S5 120.5(6) . . ?
C10 C9 S5 120.5(5) . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 122.3(7) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 117.4(7) . . ?
C13 C12 C15 121.5(7) . . ?
C11 C12 C15 121.2(7) . . ?
C14 C13 C12 121.4(7) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C9 C14 C13 120.7(7) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.3(6) . . ?
C17 C16 P1 123.5(6) . . ?
C21 C16 P1 117.2(5) . . ?
C16 C17 C18 121.3(7) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 120.3(7) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.5(7) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.1(7) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 119.3(6) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C27 C22 C23 119.5(6) . . ?
C27 C22 P1 121.5(5) . . ?
C23 C22 P1 118.9(5) . . ?
C24 C23 C22 120.4(7) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.1(7) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 119.0(7) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 121.6(7) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C22 C27 C26 118.3(6) . . ?
C22 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C33 C28 C29 118.7(7) . . ?
C33 C28 P1 122.0(5) . . ?
C29 C28 P1 119.2(5) . . ?
C30 C29 C28 119.7(7) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 121.3(7) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 120.0(7) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 119.4(7) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 120.9(7) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
Cl1 C34 Cl2 112.5(6) . . ?
Cl1 C34 H34A 109.1 . . ?
Cl2 C34 H34A 109.1 . . ?
Cl1 C34 H34B 109.1 . . ?
Cl2 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35A N5 104.2(10) . . ?
C36 C35A H35A 110.9 . . ?
N5 C35A H35A 110.9 . . ?
C36 C35A H35B 110.9 . . ?
N5 C35A H35B 110.9 . . ?
H35A C35A H35B 108.9 . . ?
C36 C35A H36E 37.5 . . ?
N5 C35A H36E 123.2 . . ?
H35A C35A H36E 120.8 . . ?
H35B C35A H36E 73.7 . . ?
C36 C35A H36F 35.7 . . ?
N5 C35A H36F 114.4 . . ?
H35A C35A H36F 75.5 . . ?
H35B C35A H36F 128.9 . . ?
H36E C35A H36F 62.4 . . ?
N5 C35B C36 108.9(10) . . ?
N5 C35B H35C 109.9 . . ?
C36 C35B H35C 109.9 . . ?
N5 C35B H35D 109.9 . . ?
C36 C35B H35D 109.9 . . ?
H35C C35B H35D 108.3 . . ?
C35A C36 C35B 72.1(9) . . ?
C35A C36 H36A 109.5 . . ?
C35B C36 H36A 174.5 . . ?
C35A C36 H36B 109.5 . . ?
C35B C36 H36B 74.4 . . ?
H36A C36 H36B 109.5 . . ?
C35A C36 H36C 109.5 . . ?
C35B C36 H36C 65.2 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35A C36 H36D 174.0 . . ?
C35B C36 H36D 109.6 . . ?
H36A C36 H36D 68.2 . . ?
H36B C36 H36D 76.5 . . ?
H36C C36 H36D 67.0 . . ?
C35A C36 H36E 64.6 . . ?
C35B C36 H36E 108.4 . . ?
H36A C36 H36E 68.3 . . ?
H36B C36 H36E 171.3 . . ?
H36C C36 H36E 79.0 . . ?
H36D C36 H36E 109.5 . . ?
C35A C36 H36F 74.7 . . ?
C35B C36 H36F 110.4 . . ?
H36A C36 H36F 75.1 . . ?
H36B C36 H36F 62.1 . . ?
H36C C36 H36F 171.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
N5 C37A C38 105.0(10) . . ?
N5 C37A H37A 110.7 . . ?
C38 C37A H37A 110.7 . . ?
N5 C37A H37B 110.7 . . ?
C38 C37A H37B 110.7 . . ?
H37A C37A H37B 108.8 . . ?
N5 C37A H38E 120.2 . . ?
C38 C37A H38E 35.0 . . ?
H37A C37A H38E 75.8 . . ?
H37B C37A H38E 123.2 . . ?
N5 C37B C38 106.2(10) . . ?
N5 C37B H37C 110.5 . . ?
C38 C37B H37C 110.5 . . ?
N5 C37B H37D 110.5 . . ?
C38 C37B H37D 110.5 . . ?
H37C C37B H37D 108.7 . . ?
C37A C38 C37B 70.8(9) . . ?
C37A C38 H38A 109.5 . . ?
C37B C38 H38A 179.1 . . ?
C37A C38 H38B 109.5 . . ?
C37B C38 H38B 71.1 . . ?
H38A C38 H38B 109.5 . . ?
C37A C38 H38C 109.5 . . ?
C37B C38 H38C 69.7 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37A C38 H38D 178.9 . . ?
C37B C38 H38D 109.2 . . ?
H38A C38 H38D 70.5 . . ?
H38B C38 H38D 71.5 . . ?
H38C C38 H38D 69.6 . . ?
C37A C38 H38E 69.6 . . ?
C37B C38 H38E 109.5 . . ?
H38A C38 H38E 69.9 . . ?
H38B C38 H38E 178.5 . . ?
H38C C38 H38E 72.1 . . ?
H38D C38 H38E 109.5 . . ?
C37A C38 H38F 71.4 . . ?
C37B C38 H38F 109.7 . . ?
H38A C38 H38F 71.2 . . ?
H38B C38 H38F 69.0 . . ?
H38C C38 H38F 178.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
N5 C39A C40 113.8(10) . . ?
N5 C39A H39A 108.8 . . ?
C40 C39A H39A 108.8 . . ?
N5 C39A H39B 108.8 . . ?
C40 C39A H39B 108.8 . . ?
H39A C39A H39B 107.7 . . ?
N5 C39A H40E 128.4 . . ?
C40 C39A H40E 35.8 . . ?
H39A C39A H40E 73.0 . . ?
H39B C39A H40E 119.8 . . ?
N5 C39A H40F 125.9 . . ?
C40 C39A H40F 35.4 . . ?
H39A C39A H40F 122.2 . . ?
H39B C39A H40F 73.4 . . ?
H40E C39A H40F 59.8 . . ?
C40 C39B N5 113.0(10) . . ?
C40 C39B H39C 109.0 . . ?
N5 C39B H39C 109.0 . . ?
C40 C39B H39D 109.0 . . ?
N5 C39B H39D 109.0 . . ?
H39C C39B H39D 107.8 . . ?
C39B C40 C39A 66.5(9) . . ?
C39B C40 H40A 175.8 . . ?
C39A C40 H40A 109.5 . . ?
C39B C40 H40B 73.6 . . ?
C39A C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39B C40 H40C 71.6 . . ?
C39A C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39B C40 H40D 109.5 . . ?
C39A C40 H40D 175.9 . . ?
H40A C40 H40D 74.4 . . ?
H40B C40 H40D 69.8 . . ?
H40C C40 H40D 67.5 . . ?
C39B C40 H40E 109.6 . . ?
C39A C40 H40E 71.5 . . ?
H40A C40 H40E 67.3 . . ?
H40B C40 H40E 176.7 . . ?
H40C C40 H40E 72.8 . . ?
H40D C40 H40E 109.5 . . ?
C39B C40 H40F 109.3 . . ?
C39A C40 H40F 73.5 . . ?
H40A C40 H40F 69.9 . . ?
H40B C40 H40F 68.2 . . ?
H40C C40 H40F 176.8 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
N5 C41A C42 106.3(9) . . ?
N5 C41A H41A 110.5 . . ?
C42 C41A H41A 110.5 . . ?
N5 C41A H41B 110.5 . . ?
C42 C41A H41B 110.5 . . ?
H41A C41A H41B 108.7 . . ?
N5 C41A H42F 126.1 . . ?
C42 C41A H42F 35.0 . . ?
H41A C41A H42F 117.7 . . ?
H41B C41A H42F 76.0 . . ?
C42 C41B N5 101.8(11) . . ?
C42 C41B H41C 111.4 . . ?
N5 C41B H41C 111.4 . . ?
C42 C41B H41D 111.4 . . ?
N5 C41B H41D 111.4 . . ?
H41C C41B H41D 109.3 . . ?
C41B C42 C41A 73.2(9) . . ?
C41B C42 H42A 171.6 . . ?
C41A C42 H42A 109.5 . . ?
C41B C42 H42B 62.3 . . ?
C41A C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41B C42 H42C 76.4 . . ?
C41A C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41B C42 H42D 107.0 . . ?
C41A C42 H42D 173.1 . . ?
H42A C42 H42D 69.3 . . ?
H42B C42 H42D 65.4 . . ?
H42C C42 H42D 77.1 . . ?
C41B C42 H42E 111.4 . . ?
C41A C42 H42E 76.4 . . ?
H42A C42 H42E 77.0 . . ?
H42B C42 H42E 168.2 . . ?
H42C C42 H42E 58.7 . . ?
H42D C42 H42E 109.5 . . ?
C41B C42 H42F 109.9 . . ?
C41A C42 H42F 64.5 . . ?
H42A C42 H42F 65.5 . . ?
H42B C42 H42F 82.3 . . ?
H42C C42 H42F 168.2 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
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 S3 2.3487(19) . ?
Mo1 S1 2.361(2) . ?
Mo1 S4 2.363(2) . ?
Mo1 S2 2.381(2) . ?
Mo1 S5 2.3900(19) . ?
Mo1 P1 2.5857(19) . ?
P1 C22 1.822(7) . ?
P1 C28 1.831(7) . ?
P1 C16 1.831(7) . ?
S1 C1 1.731(7) . ?
S2 C3 1.722(7) . ?
S3 C7 1.755(7) . ?
S4 C5 1.731(8) . ?
S5 C9 1.799(7) . ?
Cl1 C34 1.757(11) . ?
Cl2 C34 1.764(12) . ?
N1 C2 1.135(9) . ?
N2 C4 1.140(11) . ?
N3 C8 1.146(9) . ?
N4 C6 1.164(9) . ?
N5 C35B 1.452(16) . ?
N5 C41A 1.454(16) . ?
N5 C37B 1.479(17) . ?
N5 C39A 1.484(14) . ?
N5 C37A 1.526(17) . ?
N5 C39B 1.572(19) . ?
N5 C41B 1.619(17) . ?
N5 C35A 1.633(16) . ?
C1 C3 1.355(9) . ?
C1 C2 1.437(9) . ?
C3 C4 1.435(10) . ?
C5 C7 1.332(10) . ?
C5 C6 1.433(10) . ?
C7 C8 1.437(9) . ?
C9 C14 1.385(10) . ?
C9 C10 1.415(10) . ?
C10 C11 1.369(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(11) . ?
C12 C15 1.509(11) . ?
C13 C14 1.385(11) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.366(9) . ?
C16 C21 1.386(10) . ?
C17 C18 1.396(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.362(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.419(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.397(9) . ?
C22 C23 1.411(9) . ?
C23 C24 1.361(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.408(9) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.389(10) . ?
C28 C29 1.398(9) . ?
C29 C30 1.378(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.396(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35A C36 1.543(18) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C35A H36E 1.4260 . ?
C35A H36F 1.5873 . ?
C35B C36 1.626(15) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 H36D 0.9600 . ?
C36 H36E 0.9600 . ?
C36 H36F 0.9600 . ?
C37A C38 1.619(14) . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C37A H38E 1.5689 . ?
C37B C38 1.641(15) . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 H38D 0.9600 . ?
C38 H38E 0.9600 . ?
C38 H38F 0.9600 . ?
C39A C40 1.567(18) . ?
C39A H39A 0.9700 . ?
C39A H39B 0.9700 . ?
C39A H40E 1.5564 . ?
C39A H40F 1.5885 . ?
C39B C40 1.494(18) . ?
C39B H39C 0.9700 . ?
C39B H39D 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 H40D 0.9600 . ?
C40 H40E 0.9600 . ?
C40 H40F 0.9600 . ?
C41A C42 1.651(15) . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C41A H42F 1.5113 . ?
C41B C42 1.59(2) . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 H42D 0.9600 . ?
C42 H42E 0.9600 . ?
C42 H42F 0.9600 . ?
