#Supplementary Material (ESI) for Dalton Transactions
#This journal is (c) The Royal Society of Chemistry 2001

data_global
_journal_coden_Cambridge      186
_publ_section_title
;
Synthesis of a Rare Tridentate-dithiacarboxylate Complex of Mo(IV)
;


_publ_contact_author_name     
;
Dr. Andres E. Goeta
;
_publ_contact_author_address
;
        Chemistry Department
        Durham University
        Science Site, South Road.
        DURHAM, DH1 3LN
        UK
;
_publ_contact_author_email        'A.E.Goeta@durham.ac.uk'
_publ_contact_author_phone        '(44) 191 374 4702'
_publ_contact_author_fax          '(44) 191 374 4737'
_publ_requested_journal           'Dalton Transactions'

loop_
_publ_author_name
'Andrew K. Hughes'
'John M. Malget'
'Andres E. Goeta'

_publ_section_references
;
Bruker (1999a). SMART-NT V5.0. Data Collection Software.
Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.

Bruker (1999b). SAINT-NT V5.0. Data Reduction Software.
Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.

Bruker (1999c). SHELXTL-NT V5.1. Siemens Analytical
X-ray Instruments Inc., Madison, Wisconsin, USA.

Sheldrick, G. M., (1990), Acta Cryst. A46, 467-473.

Sheldrick, G.M. (1997) SHELXL-97 Program for the Refinement of Crystal
Structures. University of G\"ottingen, Germany.
;

data_00srv221

_database_code_CSD      164197


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C17 H17 B Mo N6 O S2'
_chemical_formula_weight          492.24

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'
'B'  'B'   0.0013   0.0007
'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'
'O'  'O'   0.0106   0.0060
'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'

_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    'C2/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                    25.788(5)
_cell_length_b                    8.499(2)
_cell_length_c                    18.441(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  100.269(4)
_cell_angle_gamma                 90.00
_cell_volume                      3977.0(15)
_cell_formula_units_Z             8
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     932
_cell_measurement_theta_min       13.65
_cell_measurement_theta_max       23.43

_exptl_crystal_description        'thin plate'
_exptl_crystal_colour             'pale orange'
_exptl_crystal_size_max           0.24
_exptl_crystal_size_mid           0.22
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.644
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1984
_exptl_absorpt_coefficient_mu     0.890
_exptl_absorpt_correction_type    integration
_exptl_absorpt_correction_T_min   0.817
_exptl_absorpt_correction_T_max   0.982
_exptl_absorpt_process_details   
;
XPREP in SHELXLT-NT (Bruker, 1999c)
;

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker SMART-CCD'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         0
_diffrn_reflns_number             21491
_diffrn_reflns_av_R_equivalents   0.0527
_diffrn_reflns_av_sigmaI/netI     0.0374
_diffrn_reflns_limit_h_min        -34
_diffrn_reflns_limit_h_max        34
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          1.61
_diffrn_reflns_theta_max          28.29
_reflns_number_total              4928
_reflns_number_gt                 4068
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'SMART-NT V5.0 (Bruker, 1999a)'
_computing_cell_refinement        'SMART-NT V5.0 (Bruker, 1999a)'
_computing_data_reduction         'SAINT-NT V5.0 (Bruker, 1999b)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL-NT V5.1 (Bruker, 1999c)'
_computing_publication_material   'SHELXTL-NT V5.1 (Bruker, 1999c)'

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR 
and goodness of fit S are based on F^2^, conventional R-factors R are 
based on F, with F set to zero for negative F^2^. The threshold 
expression of F^2^ > 2sigma(F^2^) is used only for calculating 
R-factors(gt) etc. and is not relevant to the choice of reflections for 
refinement.  R-factors based on F^2^ are statistically about twice as 
large as those based on F, and R-factors based on ALL data will be even 
larger.
;

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details
'calc w=3D1/[\s^2^(Fo^2^)+(0.0242P)^2^+25.6899P] where P=3D(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4928
_refine_ls_number_parameters      257
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0585
_refine_ls_R_factor_gt            0.0459
_refine_ls_wR_factor_ref          0.0988
_refine_ls_wR_factor_gt           0.0947
_refine_ls_goodness_of_fit_ref    1.171
_refine_ls_restrained_S_all       1.171
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000

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 0.368866(11) 0.91904(4) 0.086070(17) 0.01500(8) Uani 1 1 d . . . 
O1 O 0.34571(10) 0.7380(3) 0.06111(15) 0.0221(6) Uani 1 1 d . . .
N1 N 0.31559(12) 1.1153(4) -0.05136(17) 0.0194(6) Uani 1 1 d . . .
C1 C 0.26938(15) 1.1461(5) -0.0962(2) 0.0258(8) Uani 1 1 d . . .
H1 H 0.2652 1.2084 -0.1396 0.031 Uiso 1 1 calc R . .
C2 C 0.22958(15) 1.0734(5) -0.0690(2) 0.0287(9) Uani 1 1 d . . .
H2 H 0.1931 1.0738 -0.0896 0.034 Uiso 1 1 calc R . .
C3 C 0.25381(14) 0.9992(5) -0.0052(2) 0.0246(8) Uani 1 1 d . . .
H3 H 0.2360 0.9393 0.0264 0.029 Uiso 1 1 calc R . .
N2 N 0.30610(12) 1.0240(4) 0.00593(17) 0.0194(6) Uani 1 1 d . . .
N3 N 0.40890(12) 1.0309(4) -0.05616(17) 0.0180(6) Uani 1 1 d . . .
C4 C 0.44156(14) 0.9966(5) -0.1035(2) 0.0234(8) Uani 1 1 d . . .
H4 H 0.4435 1.0521 -0.1477 0.028 Uiso 1 1 calc R . .
C5 C 0.47156(15) 0.8677(5) -0.0773(2) 0.0251(8) Uani 1 1 d . . .
H5 H 0.4977 0.8170 -0.0993 0.030 Uiso 1 1 calc R . .
C6 C 0.45539(14) 0.8281(5) -0.0119(2) 0.0205(7) Uani 1 1 d . . .
H6 H 0.4694 0.7439 0.0195 0.025 Uiso 1 1 calc R . .
N4 N 0.41705(11) 0.9261(4) 0.00078(16) 0.0179(6) Uani 1 1 d . . .
N5 N 0.39202(11) 1.2639(4) 0.01676(17) 0.0190(6) Uani 1 1 d . . .
C7 C 0.40923(15) 1.4118(5) 0.0281(2) 0.0253(8) Uani 1 1 d . . .
H7 H 0.4115 1.4871 -0.0093 0.030 Uiso 1 1 calc R . .
C8 C 0.42313(15) 1.4374(5) 0.1031(2) 0.0263(8) Uani 1 1 d . . .
H8 H 0.4369 1.5308 0.1275 0.032 Uiso 1 1 calc R . .
C9 C 0.41225(14) 1.2942(4) 0.1349(2) 0.0212(8) Uani 1 1 d . . .
H9 H 0.4173 1.2742 0.1864 0.025 Uiso 1 1 calc R . .
N6 N 0.39378(11) 1.1896(4) 0.08238(17) 0.0169(6) Uani 1 1 d . . .
B1 B 0.37159(16) 1.1731(5) -0.0550(2) 0.0196(8) Uani 1 1 d . . .
H1B H 0.3721(16) 1.248(5) -0.101(2) 0.021(11) Uiso 1 1 d . . .
S1 S 0.44440(4) 0.89059(12) 0.18038(5) 0.0223(2) Uani 1 1 d . . .
S2 S 0.33484(4) 1.00384(12) 0.19104(6) 0.0264(2) Uani 1 1 d . . .
C10 C 0.38309(15) 0.8564(5) 0.2049(2) 0.0227(8) Uani 1 1 d . . .
C11 C 0.37125(15) 0.7031(5) 0.2374(2) 0.0218(8) Uani 1 1 d . . .
C12 C 0.31931(15) 0.6529(5) 0.2351(2) 0.0260(8) Uani 1 1 d . . .
H12 H 0.2912 0.7134 0.2087 0.031 Uiso 1 1 calc R . .
C13 C 0.30815(16) 0.5182(5) 0.2701(2) 0.0270(8) Uani 1 1 d . . .
H13 H 0.2725 0.4861 0.2664 0.032 Uiso 1 1 calc R . .
C14 C 0.34814(16) 0.4269(5) 0.3111(2) 0.0253(8) Uani 1 1 d . . .
C15 C 0.40074(15) 0.4743(5) 0.3122(2) 0.0227(8) Uani 1 1 d . . .
H15 H 0.4288 0.4129 0.3382 0.027 Uiso 1 1 calc R . .
C16 C 0.41176(15) 0.6097(5) 0.2758(2) 0.0232(8) Uani 1 1 d . . .
H16 H 0.4474 0.6395 0.2769 0.028 Uiso 1 1 calc R . .
C17 C 0.33509(17) 0.2850(5) 0.3538(3) 0.0325(10) Uani 1 1 d . . .
H17A H 0.2970 0.2663 0.3432 0.049 Uiso 1 1 calc R . .
H17B H 0.3463 0.3040 0.4067 0.049 Uiso 1 1 calc R . .
H17C H 0.3535 0.1925 0.3393 0.049 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.01347(13) 0.01633(14) 0.01509(14) 0.00156(13) 0.00222(10) -0.00009(12)
O1 0.0200(12) 0.0193(13) 0.0257(14) 0.0024(11) 0.0006(11) -0.0016(10)
N1 0.0169(14) 0.0223(16) 0.0185(15) 0.0024(12) 0.0014(11) -0.0005(12)
C1 0.0245(19) 0.028(2) 0.022(2) 0.0015(16) -0.0041(15) 0.0029(16)
C2 0.0185(17) 0.036(2) 0.029(2) 0.0029(19) -0.0029(15) -0.0002(17)
C3 0.0157(16) 0.028(2) 0.030(2) 0.0011(17) 0.0055(15) -0.0019(15)
N2 0.0163(14) 0.0209(15) 0.0206(16) 0.0023(13) 0.0024(12) -0.0012(12)
N3 0.0184(14) 0.0205(15) 0.0150(15) 0.0005(12) 0.0026(11) -0.0030(12)
C4 0.0212(17) 0.030(2) 0.0207(19) -0.0026(16) 0.0091(15) -0.0043(16)
C5 0.0209(18) 0.030(2) 0.025(2) -0.0094(16) 0.0077(15) -0.0009(16)
C6 0.0182(16) 0.0222(18) 0.0207(18) -0.0041(15) 0.0022(14) -0.0011(14)
N4 0.0183(14) 0.0177(14) 0.0170(14) -0.0004(12) 0.0016(11) -0.0014(12)
N5 0.0179(14) 0.0179(15) 0.0214(16) 0.0016(12) 0.0041(12) 0.0001(12)
C7 0.0261(18) 0.0146(17) 0.036(2) 0.0045(17) 0.0080(16) 0.0024(16)
C8 0.0252(19) 0.0186(19) 0.035(2) -0.0086(17) 0.0043(16) 0.0023(15)
C9 0.0196(17) 0.0199(18) 0.0238(19) -0.0057(15) 0.0028(14) 0.0014(14)
N6 0.0147(13) 0.0167(14) 0.0198(15) -0.0018(12) 0.0042(11) 0.0005(11)
B1 0.0214(19) 0.019(2) 0.019(2) 0.0022(16) 0.0036(16) -0.0015(16)
S1 0.0183(4) 0.0276(5) 0.0198(4) 0.0040(4) -0.0001(3) -0.0028(4)
S2 0.0313(5) 0.0253(5) 0.0259(5) 0.0014(4) 0.0139(4) 0.0056(4)
C10 0.0210(18) 0.027(2) 0.0200(19) -0.0008(15) 0.0041(14) 0.0011(15)
C11 0.0242(18) 0.028(2) 0.0128(17) -0.0007(15) 0.0025(14) -0.0008(16)
C12 0.0200(18) 0.035(2) 0.022(2) 0.0029(17) 0.0007(15) 0.0030(16)
C13 0.0233(19) 0.031(2) 0.027(2) 0.0027(17) 0.0044(16) -0.0021(17)
C14 0.0296(19) 0.0253(19) 0.0211(19) 0.0014(17) 0.0052(15) 0.0036(17)
C15 0.0280(19) 0.0234(19) 0.0167(18) 0.0006(15) 0.0038(15) 0.0074(16)
C16 0.0213(17) 0.031(2) 0.0170(18) -0.0016(16) 0.0019(14) 0.0036(15)
C17 0.029(2) 0.030(2) 0.039(3) 0.0119(19) 0.0054(18) 0.0037(18)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. 
planes) are estimated using the full covariance matrix.  The cell 
esds are taken into account individually in the estimation of esds in 
distances, angles and torsion angles; correlations between esds in cell 
parameters are only used when they are defined by crystal symmetry.  An 
approximate (isotropic) treatment of cell esds is used for estimating esds 
involving l.s. planes.
;

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 O1 1.685(3) . ?
Mo1 N4 2.172(3) . ?
Mo1 N2 2.178(3) . ?
Mo1 C10 2.222(4) . ?
Mo1 S2 2.3753(11) . ?
Mo1 S1 2.3811(10) . ?
Mo1 N6 2.392(3) . ?
N1 C1 1.349(5) . ?
N1 N2 1.368(4) . ?
N1 B1 1.538(5) . ?
C1 C2 1.368(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.344(5) . ?
C3 H3 0.9500 . ?
N3 C4 1.349(5) . ?
N3 N4 1.364(4) . ?
N3 B1 1.548(5) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 N4 1.345(5) . ?
C6 H6 0.9500 . ?
N5 C7 1.337(5) . ?
N5 N6 1.359(4) . ?
N5 B1 1.541(5) . ?
C7 C8 1.383(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(6) . ?
C8 H8 0.9500 . ?
C9 N6 1.338(5) . ?
C9 H9 0.9500 . ?
B1 H1B 1.06(4) . ?
S1 C10 1.745(4) . ?
S2 C10 1.752(4) . ?
C10 C11 1.489(5) . ?
C11 C12 1.399(5) . ?
C11 C16 1.400(5) . ?
C12 C13 1.369(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.412(5) . ?
C14 C17 1.511(6) . ?
C15 C16 1.388(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
O1 Mo1 N4 92.77(12) . . ?
O1 Mo1 N2 90.24(12) . . ?
N4 Mo1 N2 87.09(11) . . ?
O1 Mo1 C10 92.23(14) . . ?
N4 Mo1 C10 134.90(12) . . ?
N2 Mo1 C10 137.68(13) . . ?
O1 Mo1 S2 109.59(10) . . ?
N4 Mo1 S2 157.48(9) . . ?
N2 Mo1 S2 95.21(9) . . ?
C10 Mo1 S2 44.66(10) . . ?
O1 Mo1 S1 108.11(9) . . ?
N4 Mo1 S1 91.87(8) . . ?
N2 Mo1 S1 161.65(9) . . ?
C10 Mo1 S1 44.38(10) . . ?
S2 Mo1 S1 78.96(4) . . ?
O1 Mo1 N6 162.61(12) . . ?
N4 Mo1 N6 76.20(11) . . ?
N2 Mo1 N6 76.00(11) . . ?
C10 Mo1 N6 105.09(13) . . ?
S2 Mo1 N6 82.62(8) . . ?
S1 Mo1 N6 85.96(8) . . ?
C1 N1 N2 108.9(3) . . ?
C1 N1 B1 130.2(3) . . ?
N2 N1 B1 120.9(3) . . ?
N1 C1 C2 109.0(4) . . ?
N1 C1 H1 125.5 . . ?
C2 C1 H1 125.5 . . ?
C1 C2 C3 105.3(3) . . ?
C1 C2 H2 127.4 . . ?
C3 C2 H2 127.4 . . ?
N2 C3 C2 110.3(4) . . ?
N2 C3 H3 124.8 . . ?
C2 C3 H3 124.8 . . ?
C3 N2 N1 106.5(3) . . ?
C3 N2 Mo1 130.0(3) . . ?
N1 N2 Mo1 122.9(2) . . ?
C4 N3 N4 109.2(3) . . ?
C4 N3 B1 129.7(3) . . ?
N4 N3 B1 120.6(3) . . ?
N3 C4 C5 108.7(3) . . ?
N3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
C4 C5 C6 105.1(3) . . ?
C4 C5 H5 127.4 . . ?
C6 C5 H5 127.4 . . ?
N4 C6 C5 110.2(3) . . ?
N4 C6 H6 124.9 . . ?
C5 C6 H6 124.9 . . ?
C6 N4 N3 106.7(3) . . ?
C6 N4 Mo1 129.9(3) . . ?
N3 N4 Mo1 123.1(2) . . ?
C7 N5 N6 109.9(3) . . ?
C7 N5 B1 131.2(3) . . ?
N6 N5 B1 118.9(3) . . ?
N5 C7 C8 108.9(4) . . ?
N5 C7 H7 125.5 . . ?
C8 C7 H7 125.5 . . ?
C7 C8 C9 104.3(3) . . ?
C7 C8 H8 127.9 . . ?
C9 C8 H8 127.9 . . ?
N6 C9 C8 110.2(4) . . ?
N6 C9 H9 124.9 . . ?
C8 C9 H9 124.9 . . ?
C9 N6 N5 106.7(3) . . ?
C9 N6 Mo1 132.9(3) . . ?
N5 N6 Mo1 120.4(2) . . ?
N1 B1 N5 107.6(3) . . ?
N1 B1 N3 110.0(3) . . ?
N5 B1 N3 106.6(3) . . ?
N1 B1 H1B 112(2) . . ?
N5 B1 H1B 109(2) . . ?
N3 B1 H1B 111(2) . . ?
C10 S1 Mo1 62.95(13) . . ?
C10 S2 Mo1 63.02(13) . . ?
C11 C10 S1 120.7(3) . . ?
C11 C10 S2 119.6(3) . . ?
S1 C10 S2 119.7(2) . . ?
C11 C10 Mo1 126.7(3) . . ?
S1 C10 Mo1 72.66(14) . . ?
S2 C10 Mo1 72.33(14) . . ?
C12 C11 C16 117.8(4) . . ?
C12 C11 C10 121.3(4) . . ?
C16 C11 C10 120.8(3) . . ?
C13 C12 C11 121.4(4) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 121.4(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 117.6(4) . . ?
C13 C14 C17 120.9(4) . . ?
C15 C14 C17 121.5(4) . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 N1 C1 C2 -0.8(5) . . . . ?
B1 N1 C1 C2 -177.4(4) . . . . ?
N1 C1 C2 C3 0.9(5) . . . . ?
C1 C2 C3 N2 -0.6(5) . . . . ?
C2 C3 N2 N1 0.1(5) . . . . ?
C2 C3 N2 Mo1 -171.0(3) . . . . ?
C1 N1 N2 C3 0.4(4) . . . . ?
B1 N1 N2 C3 177.4(3) . . . . ?
C1 N1 N2 Mo1 172.4(3) . . . . ?
B1 N1 N2 Mo1 -10.7(4) . . . . ?
O1 Mo1 N2 C3 50.8(4) . . . . ?
N4 Mo1 N2 C3 143.5(4) . . . . ?
C10 Mo1 N2 C3 -42.8(4) . . . . ?
S2 Mo1 N2 C3 -58.9(3) . . . . ?
S1 Mo1 N2 C3 -129.3(3) . . . . ?
N6 Mo1 N2 C3 -140.0(4) . . . . ?
O1 Mo1 N2 N1 -119.1(3) . . . . ?
N4 Mo1 N2 N1 -26.3(3) . . . . ?
C10 Mo1 N2 N1 147.3(3) . . . . ?
S2 Mo1 N2 N1 131.2(3) . . . . ?
S1 Mo1 N2 N1 60.8(4) . . . . ?
N6 Mo1 N2 N1 50.2(3) . . . . ?
N4 N3 C4 C5 0.0(4) . . . . ?
B1 N3 C4 C5 172.7(4) . . . . ?
N3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 N4 0.8(4) . . . . ?
C5 C6 N4 N3 -0.8(4) . . . . ?
C5 C6 N4 Mo1 173.3(2) . . . . ?
C4 N3 N4 C6 0.5(4) . . . . ?
B1 N3 N4 C6 -173.0(3) . . . . ?
C4 N3 N4 Mo1 -174.1(2) . . . . ?
B1 N3 N4 Mo1 12.3(4) . . . . ?
O1 Mo1 N4 C6 -57.8(3) . . . . ?
N2 Mo1 N4 C6 -147.9(3) . . . . ?
C10 Mo1 N4 C6 38.2(4) . . . . ?
S2 Mo1 N4 C6 115.5(3) . . . . ?
S1 Mo1 N4 C6 50.5(3) . . . . ?
N6 Mo1 N4 C6 135.8(3) . . . . ?
O1 Mo1 N4 N3 115.5(3) . . . . ?
N2 Mo1 N4 N3 25.4(3) . . . . ?
C10 Mo1 N4 N3 -148.5(3) . . . . ?
S2 Mo1 N4 N3 -71.2(4) . . . . ?
S1 Mo1 N4 N3 -136.2(3) . . . . ?
N6 Mo1 N4 N3 -50.9(3) . . . . ?
N6 N5 C7 C8 0.3(4) . . . . ?
B1 N5 C7 C8 179.8(3) . . . . ?
N5 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 N6 0.8(4) . . . . ?
C8 C9 N6 N5 -0.6(4) . . . . ?
C8 C9 N6 Mo1 177.2(2) . . . . ?
C7 N5 N6 C9 0.2(4) . . . . ?
B1 N5 N6 C9 -179.4(3) . . . . ?
C7 N5 N6 Mo1 -178.0(2) . . . . ?
B1 N5 N6 Mo1 2.5(4) . . . . ?
O1 Mo1 N6 C9 174.4(4) . . . . ?
N4 Mo1 N6 C9 -133.8(3) . . . . ?
N2 Mo1 N6 C9 135.8(3) . . . . ?
C10 Mo1 N6 C9 -0.4(3) . . . . ?
S2 Mo1 N6 C9 38.5(3) . . . . ?
S1 Mo1 N6 C9 -40.9(3) . . . . ?
O1 Mo1 N6 N5 -8.0(5) . . . . ?
N4 Mo1 N6 N5 43.8(2) . . . . ?
N2 Mo1 N6 N5 -46.6(2) . . . . ?
C10 Mo1 N6 N5 177.2(2) . . . . ?
S2 Mo1 N6 N5 -143.9(2) . . . . ?
S1 Mo1 N6 N5 136.7(2) . . . . ?
C1 N1 B1 N5 119.9(4) . . . . ?
N2 N1 B1 N5 -56.3(4) . . . . ?
C1 N1 B1 N3 -124.4(4) . . . . ?
N2 N1 B1 N3 59.4(4) . . . . ?
C7 N5 B1 N1 -122.2(4) . . . . ?
N6 N5 B1 N1 57.3(4) . . . . ?
C7 N5 B1 N3 119.9(4) . . . . ?
N6 N5 B1 N3 -60.7(4) . . . . ?
C4 N3 B1 N1 127.5(4) . . . . ?
N4 N3 B1 N1 -60.4(4) . . . . ?
C4 N3 B1 N5 -116.1(4) . . . . ?
N4 N3 B1 N5 56.0(4) . . . . ?
O1 Mo1 S1 C10 -74.00(18) . . . . ?
N4 Mo1 S1 C10 -167.53(17) . . . . ?
N2 Mo1 S1 C10 106.1(3) . . . . ?
S2 Mo1 S1 C10 33.19(15) . . . . ?
N6 Mo1 S1 C10 116.45(17) . . . . ?
O1 Mo1 S2 C10 72.46(18) . . . . ?
N4 Mo1 S2 C10 -100.4(3) . . . . ?
N2 Mo1 S2 C10 164.58(17) . . . . ?
S1 Mo1 S2 C10 -33.01(15) . . . . ?
N6 Mo1 S2 C10 -120.30(16) . . . . ? 
Mo1 S1 C10 C11 122.8(3) . . . . ?
Mo1 S1 C10 S2 -57.0(2) . . . . ?
Mo1 S2 C10 C11 -122.7(3) . . . . ?
Mo1 S2 C10 S1 57.2(2) . . . . ?
O1 Mo1 C10 C11 -1.9(3) . . . . ?
N4 Mo1 C10 C11 -98.0(3) . . . . ?
N2 Mo1 C10 C11 90.9(4) . . . . ?
S2 Mo1 C10 C11 114.1(4) . . . . ?
S1 Mo1 C10 C11 -115.8(4) . . . . ?
N6 Mo1 C10 C11 176.6(3) . . . . ?
O1 Mo1 C10 S1 113.89(14) . . . . ?
N4 Mo1 C10 S1 17.7(2) . . . . ?
N2 Mo1 C10 S1 -153.30(14) . . . . ?
S2 Mo1 C10 S1 -130.1(2) . . . . ?
N6 Mo1 C10 S1 -67.67(14) . . . . ?
O1 Mo1 C10 S2 -115.97(14) . . . . ?
N4 Mo1 C10 S2 147.88(14) . . . . ?
N2 Mo1 C10 S2 -23.2(2) . . . . ?
S1 Mo1 C10 S2 130.1(2) . . . . ?
N6 Mo1 C10 S2 62.47(14) . . . . ?
S1 C10 C11 C12 -158.7(3) . . . . ?
S2 C10 C11 C12 21.2(5) . . . . ?
Mo1 C10 C11 C12 -68.1(5) . . . . ?
S1 C10 C11 C16 25.8(5) . . . . ?
S2 C10 C11 C16 -154.4(3) . . . . ?
Mo1 C10 C11 C16 116.4(4) . . . . ?
C16 C11 C12 C13 1.1(6) . . . . ?
C10 C11 C12 C13 -174.6(4) . . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
C12 C13 C14 C15 -3.1(6) . . . . ?
C12 C13 C14 C17 175.7(4) . . . . ?
C13 C14 C15 C16 2.1(6) . . . . ?
C17 C14 C15 C16 -176.6(4) . . . . ?
C14 C15 C16 C11 0.4(6) . . . . ?
C12 C11 C16 C15 -2.0(6) . . . . ?
C10 C11 C16 C15 173.7(4) . . . . ?

_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              28.29
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    1.565
_refine_diff_density_min   -1.384
_refine_diff_density_rms    0.122