# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16marbm
_database_code_depnum_ccdc_archive 'CCDC 891996'
_audit_update_record             
;
2012-07-13 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;
#TrackingRef '16marbm.txt'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H15 Mo N5 P S4, C8 H20 N, C H2 Cl2'
_chemical_formula_sum            'C36 H37 Cl2 Mo N6 P S4'
_chemical_formula_weight         879.77

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pn21a

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

_cell_length_a                   13.3765(11)
_cell_length_b                   15.2044(12)
_cell_length_c                   19.5310(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3972.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19980
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6242
_reflns_number_gt                5599
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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=1/[σ²(Fo²)+(0.0994P)²+10.7953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.34(8)
_refine_ls_number_reflns         6242
_refine_ls_number_parameters     450
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1761
_refine_ls_wR_factor_gt          0.1689
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.003
_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
C1 C 0.8833(8) -0.0139(7) 0.0480(4) 0.022(2) Uani 1 1 d . . .
C2 C 0.8284(7) 0.0601(7) 0.0785(5) 0.020(2) Uani 1 1 d . . .
C3 C 0.8089(8) 0.0594(6) 0.1471(5) 0.018(2) Uani 1 1 d . . .
C4 C 0.8421(7) -0.0077(7) 0.1918(5) 0.027(2) Uani 1 1 d . . .
C5 C 0.8817(9) 0.5189(7) 0.0507(5) 0.030(3) Uani 1 1 d . . .
C6 C 0.8367(8) 0.4448(7) 0.0836(6) 0.024(2) Uani 1 1 d . . .
C7 C 0.8212(7) 0.4384(7) 0.1517(5) 0.024(2) Uani 1 1 d . . .
C8 C 0.8583(8) 0.5040(7) 0.1972(5) 0.029(2) Uani 1 1 d . . .
C9 C 0.6196(4) 0.2580(9) 0.0126(3) 0.0219(14) Uani 1 1 d . . .
C10 C 0.3452(10) 0.0255(10) 0.0964(5) 0.054(4) Uani 1 1 d . . .
H040 H 0.3025 -0.0196 0.0830 0.065 Uiso 1 1 calc R . .
C11 C 0.3126(7) 0.0863(7) 0.1404(5) 0.041(2) Uani 1 1 d . . .
H046 H 0.2485 0.0822 0.1586 0.049 Uiso 1 1 calc R . .
C12 C 0.3743(6) 0.1556(7) 0.1589(5) 0.034(2) Uani 1 1 d . . .
H038 H 0.3533 0.1974 0.1905 0.041 Uiso 1 1 calc R . .
C13 C 0.4692(7) 0.1610(8) 0.1285(5) 0.027(2) Uani 1 1 d . . .
C14 C 0.5031(7) 0.0977(6) 0.0868(4) 0.032(2) Uani 1 1 d . . .
H036 H 0.5677 0.1007 0.0692 0.038 Uiso 1 1 calc R . .
C15 C 0.4422(8) 0.0283(7) 0.0702(5) 0.046(3) Uani 1 1 d . . .
H048 H 0.4653 -0.0165 0.0419 0.055 Uiso 1 1 calc R . .
C16 C 0.3804(7) 0.3573(7) 0.1101(6) 0.042(2) Uani 1 1 d . . .
H044 H 0.3439 0.3053 0.1122 0.050 Uiso 1 1 calc R . .
C17 C 0.3308(9) 0.4353(8) 0.0888(6) 0.050(3) Uani 1 1 d . . .
H039 H 0.2641 0.4337 0.0754 0.060 Uiso 1 1 calc R . .
C18 C 0.3812(9) 0.5106(8) 0.0883(5) 0.043(3) Uani 1 1 d . . .
H047 H 0.3479 0.5622 0.0767 0.052 Uiso 1 1 calc R . .
C19 C 0.4817(8) 0.5143(7) 0.1044(5) 0.045(2) Uani 1 1 d . . .
H4E H 0.5167 0.5671 0.1022 0.054 Uiso 1 1 calc R . .
C20 C 0.5291(7) 0.4365(7) 0.1240(5) 0.040(2) Uani 1 1 d . . .
H045 H 0.5967 0.4385 0.1352 0.048 Uiso 1 1 calc R . .
C21 C 0.4791(8) 0.3552(7) 0.1277(5) 0.027(2) Uani 1 1 d . . .
C22 C 0.5462(7) 0.3353(7) 0.2831(5) 0.025(2) Uani 1 1 d . . .
H029 H 0.5472 0.3890 0.2603 0.030 Uiso 1 1 calc R . .
C23 C 0.5496(8) 0.3331(8) 0.3535(5) 0.029(3) Uani 1 1 d . . .
H022 H 0.5529 0.3853 0.3782 0.035 Uiso 1 1 calc R . .
C24 C 0.5480(5) 0.2519(10) 0.3885(3) 0.0300(18) Uani 1 1 d . . .
H024 H 0.5500 0.2505 0.4361 0.036 Uiso 1 1 calc R . .
C25 C 0.5437(8) 0.1770(7) 0.3527(5) 0.025(2) Uani 1 1 d . . .
H021 H 0.5429 0.1236 0.3759 0.029 Uiso 1 1 calc R . .
C26 C 0.5404(7) 0.1774(6) 0.2824(5) 0.023(2) Uani 1 1 d . . .
H030 H 0.5377 0.1245 0.2586 0.027 Uiso 1 1 calc R . .
C27 C 0.5413(4) 0.2578(9) 0.2461(3) 0.0192(13) Uani 1 1 d . . .
C28 C 0.3725(11) 0.0833(8) 0.6749(8) 0.060(4) Uani 1 1 d . . .
H04D H 0.3095 0.0866 0.6514 0.090 Uiso 1 1 calc R . .
H04E H 0.3710 0.0354 0.7069 0.090 Uiso 1 1 calc R . .
H04F H 0.4250 0.0737 0.6422 0.090 Uiso 1 1 calc R . .
C29 C 0.3913(8) 0.1691(8) 0.7130(6) 0.031(2) Uani 1 1 d . . .
H02A H 0.3462 0.1718 0.7518 0.038 Uiso 1 1 calc R . .
H02B H 0.4590 0.1680 0.7309 0.038 Uiso 1 1 calc R . .
C30 C 0.3803(8) 0.4179(8) 0.6893(7) 0.044(3) Uani 1 1 d . . .
H04A H 0.4184 0.4228 0.6478 0.067 Uiso 1 1 calc R . .
H04B H 0.4028 0.4614 0.7214 0.067 Uiso 1 1 calc R . .
H04C H 0.3108 0.4272 0.6794 0.067 Uiso 1 1 calc R . .
C31 C 0.3943(9) 0.3288(8) 0.7190(6) 0.036(3) Uani 1 1 d . . .
H03A H 0.3487 0.3226 0.7573 0.044 Uiso 1 1 calc R . .
H03B H 0.4617 0.3252 0.7371 0.044 Uiso 1 1 calc R . .
C32 C 0.5602(5) 0.2525(9) 0.6299(4) 0.0316(15) Uani 1 1 d . . .
H01C H 0.5809 0.3104 0.6436 0.047 Uiso 1 1 calc R . .
H01D H 0.5984 0.2342 0.5909 0.047 Uiso 1 1 calc R . .
H01E H 0.5708 0.2121 0.6670 0.047 Uiso 1 1 calc R . .
C33 C 0.4489(5) 0.2540(10) 0.6112(3) 0.0274(14) Uani 1 1 d . . .
H02C H 0.4356 0.3067 0.5849 0.033 Uiso 1 1 calc R . .
H02D H 0.4348 0.2039 0.5820 0.033 Uiso 1 1 calc R . .
C34 C 0.1878(6) 0.2487(11) 0.6920(4) 0.039(2) Uani 1 1 d . . .
H03C H 0.1889 0.1909 0.7118 0.058 Uiso 1 1 calc R . .
H03D H 0.1251 0.2578 0.6691 0.058 Uiso 1 1 calc R . .
H03E H 0.1956 0.2919 0.7275 0.058 Uiso 1 1 calc R . .
C35 C 0.2722(5) 0.2574(10) 0.6412(3) 0.0284(16) Uani 1 1 d . . .
H01A H 0.2654 0.3134 0.6179 0.034 Uiso 1 1 calc R . .
H01B H 0.2649 0.2115 0.6070 0.034 Uiso 1 1 calc R . .
C36 C 0.3158(13) 0.2631(12) 0.9556(8) 0.121(6) Uiso 1 1 d D . .
H1D1 H 0.3714 0.2566 0.9871 0.145 Uiso 1 1 calc R . .
H1D2 H 0.2540 0.2646 0.9816 0.145 Uiso 1 1 calc R . .
N1 N 0.9186(7) -0.0709(6) 0.0218(4) 0.031(2) Uani 1 1 d . . .
N2 N 0.8729(8) -0.0613(6) 0.2291(4) 0.040(2) Uani 1 1 d . . .
N3 N 0.9228(8) 0.5786(6) 0.0259(5) 0.037(2) Uani 1 1 d . . .
N4 N 0.8886(9) 0.5559(7) 0.2348(5) 0.045(3) Uani 1 1 d . . .
N5 N 0.5691(4) 0.2594(9) -0.0354(3) 0.0354(17) Uani 1 1 d . . .
N6 N 0.3784(4) 0.2517(8) 0.6714(3) 0.0247(12) Uani 1 1 d . . .
P1 P 0.54677(11) 0.2564(2) 0.15231(7) 0.0185(3) Uani 1 1 d . . .
S1 S 0.79499(17) 0.14742(16) 0.02828(12) 0.0194(6) Uani 1 1 d . . .
S2 S 0.74486(17) 0.14703(15) 0.18330(12) 0.0217(5) Uani 1 1 d . . .
S3 S 0.79315(17) 0.36148(15) 0.03059(13) 0.0196(6) Uani 1 1 d . . .
S4 S 0.75966(19) 0.34992(16) 0.18720(12) 0.0223(6) Uani 1 1 d . . .
Cl1 Cl 0.3291(6) 0.3584(5) 0.9061(3) 0.146(3) Uani 1 1 d D . .
Cl2 Cl 0.3144(6) 0.1767(9) 0.8952(3) 0.252(8) Uani 1 1 d D . .
Mo1 Mo 0.71747(3) 0.25321(7) 0.09858(2) 0.01593(18) Uani 1 1 d . . .


_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
C1 N1 1.112(13) . ?
C1 C2 1.469(15) . ?
C2 C3 1.365(14) . ?
C2 S1 1.709(11) . ?
C3 C4 1.414(14) . ?
C3 S2 1.735(10) . ?
C4 N2 1.168(13) . ?
C5 N3 1.166(14) . ?
C5 C6 1.430(15) . ?
C6 C7 1.350(13) . ?
C6 S3 1.737(11) . ?
C7 C8 1.425(15) . ?
C7 S4 1.723(11) . ?
C8 N4 1.152(13) . ?
C9 N5 1.155(8) . ?
C9 Mo1 2.131(6) . ?
C10 C11 1.336(17) . ?
C10 C15 1.395(17) . ?
C11 C12 1.386(13) . ?
C12 C13 1.404(12) . ?
C13 C14 1.340(14) . ?
C13 P1 1.842(11) . ?
C14 C15 1.373(13) . ?
C16 C21 1.365(14) . ?
C16 C17 1.422(16) . ?
C17 C18 1.328(18) . ?
C18 C19 1.382(16) . ?
C19 C20 1.396(14) . ?
C20 C21 1.407(15) . ?
C21 P1 1.819(10) . ?
C22 C27 1.384(15) . ?
C22 C23 1.377(14) . ?
C23 C24 1.411(18) . ?
C24 C25 1.337(17) . ?
C25 C26 1.373(14) . ?
C26 C27 1.413(15) . ?
C27 P1 1.834(6) . ?
C28 C29 1.524(17) . ?
C29 N6 1.506(16) . ?
C30 C31 1.486(17) . ?
C31 N6 1.512(15) . ?
C32 C33 1.532(9) . ?
C33 N6 1.507(8) . ?
C34 C35 1.509(10) . ?
C35 N6 1.541(8) . ?
C36 Cl2 1.767(15) . ?
C36 Cl1 1.751(16) . ?
P1 Mo1 2.5133(15) . ?
S1 Mo1 2.355(3) . ?
S2 Mo1 2.341(2) . ?
S3 Mo1 2.345(2) . ?
S4 Mo1 2.340(2) . ?

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
N1 C1 C2 174.5(11) . . ?
C3 C2 C1 119.1(9) . . ?
C3 C2 S1 121.3(8) . . ?
C1 C2 S1 119.6(8) . . ?
C2 C3 C4 123.5(9) . . ?
C2 C3 S2 119.2(7) . . ?
C4 C3 S2 117.2(7) . . ?
N2 C4 C3 177.4(12) . . ?
N3 C5 C6 176.5(13) . . ?
C7 C6 C5 124.4(10) . . ?
C7 C6 S3 118.9(8) . . ?
C5 C6 S3 116.6(8) . . ?
C6 C7 C8 120.7(10) . . ?
C6 C7 S4 121.8(8) . . ?
C8 C7 S4 117.5(8) . . ?
N4 C8 C7 178.8(12) . . ?
N5 C9 Mo1 177.7(7) . . ?
C11 C10 C15 121.2(10) . . ?
C10 C11 C12 120.0(9) . . ?
C11 C12 C13 118.2(9) . . ?
C14 C13 C12 121.4(10) . . ?
C14 C13 P1 121.9(7) . . ?
C12 C13 P1 116.6(8) . . ?
C13 C14 C15 119.6(9) . . ?
C14 C15 C10 119.3(10) . . ?
C21 C16 C17 123.0(10) . . ?
C18 C17 C16 119.0(11) . . ?
C17 C18 C19 121.9(12) . . ?
C18 C19 C20 118.0(11) . . ?
C19 C20 C21 122.9(9) . . ?
C16 C21 C20 115.3(9) . . ?
C16 C21 P1 124.5(9) . . ?
C20 C21 P1 120.2(8) . . ?
C27 C22 C23 120.1(10) . . ?
C22 C23 C24 120.3(10) . . ?
C25 C24 C23 119.5(6) . . ?
C24 C25 C26 121.4(9) . . ?
C25 C26 C27 120.3(9) . . ?
C22 C27 C26 118.4(5) . . ?
C22 C27 P1 121.9(8) . . ?
C26 C27 P1 119.5(8) . . ?
N6 C29 C28 115.5(9) . . ?
C30 C31 N6 116.7(10) . . ?
N6 C33 C32 115.0(5) . . ?
C34 C35 N6 115.7(6) . . ?
Cl2 C36 Cl1 104.3(9) . . ?
C31 N6 C33 111.9(9) . . ?
C31 N6 C29 107.3(5) . . ?
C33 N6 C29 111.7(9) . . ?
C31 N6 C35 108.7(9) . . ?
C33 N6 C35 106.1(5) . . ?
C29 N6 C35 111.0(9) . . ?
C21 P1 C27 103.6(5) . . ?
C21 P1 C13 107.7(4) . . ?
C27 P1 C13 103.8(5) . . ?
C21 P1 Mo1 110.9(3) . . ?
C27 P1 Mo1 116.99(19) . . ?
C13 P1 Mo1 113.0(3) . . ?
C2 S1 Mo1 108.1(4) . . ?
C3 S2 Mo1 108.6(4) . . ?
C6 S3 Mo1 108.6(4) . . ?
C7 S4 Mo1 107.9(4) . . ?
C9 Mo1 S4 135.2(3) . . ?
C9 Mo1 S2 132.6(3) . . ?
S4 Mo1 S2 82.69(7) . . ?
C9 Mo1 S3 78.2(3) . . ?
S4 Mo1 S3 82.74(9) . . ?
S2 Mo1 S3 144.78(9) . . ?
C9 Mo1 S1 80.5(3) . . ?
S4 Mo1 S1 138.94(10) . . ?
S2 Mo1 S1 82.65(9) . . ?
S3 Mo1 S1 87.66(6) . . ?
C9 Mo1 P1 76.73(16) . . ?
S4 Mo1 P1 84.16(8) . . ?
S2 Mo1 P1 81.97(8) . . ?
S3 Mo1 P1 127.97(9) . . ?
S1 Mo1 P1 131.03(9) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.289
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.141
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22junc
_database_code_depnum_ccdc_archive 'CCDC 912421'
_audit_update_record             
;
2012-11-25 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;
#TrackingRef '22junc.txt'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H18 Mo N6 S4 Si2'
_chemical_formula_sum            'C16 H18 Mo N6 S4 Si2'
_chemical_formula_weight         574.72

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'
Si Si 0.0817 0.0704 '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'

_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                   20.059(5)
_cell_length_b                   9.487(5)
_cell_length_c                   15.979(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 120.919(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2608.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7647
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         27.00
_reflns_number_total             2832
_reflns_number_gt                2150
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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=1/[σ²(Fo²)+(0.1130P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2832
_refine_ls_number_parameters     135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.2479
_refine_ls_wR_factor_gt          0.1600
_refine_ls_goodness_of_fit_ref   1.498
_refine_ls_restrained_S_all      1.498
_refine_ls_shift/su_max          0.000
_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
C1 C 0.6458(4) 0.2077(7) 0.5583(5) 0.0267(15) Uani 1 1 d . . .
C2 C 0.5845(4) 0.1505(7) 0.4677(5) 0.0260(14) Uani 1 1 d . . .
C3 C 0.5092(4) 0.1573(7) 0.4409(5) 0.0293(15) Uani 1 1 d . . .
C4 C 0.4841(4) 0.2237(7) 0.4998(5) 0.0250(14) Uani 1 1 d . . .
C5 C 0.4258(4) -0.1710(7) 0.2225(5) 0.0237(14) Uani 1 1 d . . .
C6 C 0.3680(5) -0.5285(8) 0.2868(6) 0.0391(19) Uani 1 1 d . . .
H6A H 0.4234 -0.5349 0.3167 0.059 Uiso 1 1 calc R . .
H6B H 0.3460 -0.6215 0.2722 0.059 Uiso 1 1 calc R . .
H6C H 0.3556 -0.4828 0.3307 0.059 Uiso 1 1 calc R . .
C7 C 0.2291(4) -0.3561(8) 0.1259(5) 0.0336(17) Uani 1 1 d . . .
H7A H 0.2293 -0.2903 0.1717 0.050 Uiso 1 1 calc R . .
H7B H 0.1942 -0.4322 0.1159 0.050 Uiso 1 1 calc R . .
H7C H 0.2122 -0.3092 0.0650 0.050 Uiso 1 1 calc R . .
C8 C 0.3411(5) -0.5151(8) 0.0808(7) 0.042(2) Uani 1 1 d . . .
H8A H 0.3223 -0.4552 0.0247 0.063 Uiso 1 1 calc R . .
H8B H 0.3126 -0.6021 0.0622 0.063 Uiso 1 1 calc R . .
H8C H 0.3953 -0.5343 0.1071 0.063 Uiso 1 1 calc R . .
N1 N 0.6969(4) 0.2505(7) 0.6306(5) 0.0440(17) Uani 1 1 d . . .
N2 N 0.4640(4) 0.2803(7) 0.5485(5) 0.0394(15) Uani 1 1 d . . .
N3 N 0.3879(3) -0.2691(6) 0.2066(4) 0.0291(13) Uani 1 1 d . . .
Si1 Si 0.32797(12) -0.42636(19) 0.17412(15) 0.0272(5) Uani 1 1 d . . .
S1 S 0.61302(10) 0.07790(17) 0.39228(13) 0.0254(4) Uani 1 1 d . . .
S2 S 0.43875(10) 0.08324(16) 0.33251(12) 0.0238(4) Uani 1 1 d . . .
Mo1 Mo 0.5000 0.00100(7) 0.2500 0.0205(3) Uani 1 2 d S . .


_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
C1 N1 1.155(9) . ?
C1 C2 1.439(9) . ?
C2 C3 1.344(10) . ?
C2 S1 1.721(7) . ?
C3 C4 1.422(10) . ?
C3 S2 1.724(8) . ?
C4 N2 1.174(9) . ?
C5 N3 1.145(8) . ?
C5 Mo1 2.097(6) . ?
C6 Si1 1.828(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 Si1 1.845(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 Si1 1.845(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N3 Si1 1.816(6) . ?
S1 Mo1 2.3545(18) . ?
S2 Mo1 2.3497(17) . ?
Mo1 C5 2.097(6) 2_655 ?
Mo1 S2 2.3497(17) 2_655 ?
Mo1 S1 2.3545(18) 2_655 ?

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
N1 C1 C2 177.5(7) . . ?
C3 C2 C1 122.8(6) . . ?
C3 C2 S1 121.3(6) . . ?
C1 C2 S1 115.8(5) . . ?
C2 C3 C4 122.2(7) . . ?
C2 C3 S2 120.5(5) . . ?
C4 C3 S2 117.3(5) . . ?
N2 C4 C3 179.0(8) . . ?
N3 C5 Mo1 176.4(5) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 N3 Si1 176.1(6) . . ?
N3 Si1 C6 105.2(3) . . ?
N3 Si1 C7 103.5(3) . . ?
C6 Si1 C7 115.9(4) . . ?
N3 Si1 C8 104.9(3) . . ?
C6 Si1 C8 112.4(4) . . ?
C7 Si1 C8 113.4(4) . . ?
C2 S1 Mo1 107.4(2) . . ?
C3 S2 Mo1 107.7(2) . . ?
C5 Mo1 C5 77.8(3) . 2_655 ?
C5 Mo1 S2 131.29(17) . 2_655 ?
C5 Mo1 S2 81.77(17) 2_655 2_655 ?
C5 Mo1 S2 81.77(17) . . ?
C5 Mo1 S2 131.29(17) 2_655 . ?
S2 Mo1 S2 141.22(8) 2_655 . ?
C5 Mo1 S1 132.1(2) . . ?
C5 Mo1 S1 79.1(2) 2_655 . ?
S2 Mo1 S1 85.26(6) 2_655 . ?
S2 Mo1 S1 82.93(6) . . ?
C5 Mo1 S1 79.1(2) . 2_655 ?
C5 Mo1 S1 132.1(2) 2_655 2_655 ?
S2 Mo1 S1 82.93(6) 2_655 2_655 ?
S2 Mo1 S1 85.26(6) . 2_655 ?
S1 Mo1 S1 143.90(9) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.821
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.236

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7janc
_database_code_depnum_ccdc_archive 'CCDC 891998'
_audit_update_record             
;
2012-07-13 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;
#TrackingRef '7janc.txt'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C53 H30 Mo2 N9 P2 S8, C8 H20 N, C6 H6, 2(C H2 Cl2), O'
_chemical_formula_sum            'C69 H60 Cl4 Mo2 N10 O P2 S8'
_chemical_formula_weight         1697.37

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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'

_cell_length_a                   21.026(5)
_cell_length_b                   19.802(5)
_cell_length_c                   20.241(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 118.266(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     7423(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            maroon
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3448
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44277
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         27.00
_reflns_number_total             16156
_reflns_number_gt                9652
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SAINT (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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=1/[σ²(Fo²)+(0.1297P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16156
_refine_ls_number_parameters     865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.2395
_refine_ls_wR_factor_gt          0.1684
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
C1 C 1.0079(4) -0.2630(3) 0.3711(4) 0.0312(16) Uani 1 1 d . . .
C2 C 0.9419(4) -0.2349(3) 0.3639(4) 0.0287(15) Uani 1 1 d . . .
C3 C 0.9327(3) -0.2250(3) 0.4255(4) 0.0259(14) Uani 1 1 d . . .
C4 C 0.9882(4) -0.2389(3) 0.4995(4) 0.0299(15) Uani 1 1 d . . .
C5 C 0.5602(4) -0.2775(4) 0.2386(4) 0.0374(17) Uani 1 1 d . . .
C6 C 0.6223(4) -0.2518(3) 0.2351(4) 0.0303(15) Uani 1 1 d . . .
C7 C 0.6347(4) -0.2668(4) 0.1768(4) 0.0340(16) Uani 1 1 d . . .
C8 C 0.5885(4) -0.3117(4) 0.1183(4) 0.0402(19) Uani 1 1 d . . .
C9 C 0.6799(4) -0.0146(3) 0.2670(4) 0.0270(15) Uani 1 1 d . . .
C10 C 0.6362(4) -0.0363(3) 0.1949(4) 0.0290(15) Uani 1 1 d . . .
H10 H 0.6479 -0.0763 0.1791 0.035 Uiso 1 1 calc R . .
C11 C 0.5760(4) -0.0014(4) 0.1453(4) 0.0421(19) Uani 1 1 d . . .
H11 H 0.5482 -0.0171 0.0966 0.051 Uiso 1 1 calc R . .
C12 C 0.5570(4) 0.0578(4) 0.1688(5) 0.0420(19) Uani 1 1 d . . .
H12 H 0.5162 0.0817 0.1356 0.050 Uiso 1 1 calc R . .
C13 C 0.5986(4) 0.0814(4) 0.2409(5) 0.0417(19) Uani 1 1 d . . .
H13 H 0.5860 0.1212 0.2562 0.050 Uiso 1 1 calc R . .
C14 C 0.6590(4) 0.0455(4) 0.2903(5) 0.0378(18) Uani 1 1 d . . .
H14 H 0.6863 0.0609 0.3392 0.045 Uiso 1 1 calc R . .
C15 C 0.7551(4) -0.0578(3) 0.4199(4) 0.0282(15) Uani 1 1 d . . .
C16 C 0.8151(4) -0.0459(4) 0.4882(4) 0.0331(16) Uani 1 1 d . . .
H16 H 0.8589 -0.0360 0.4895 0.040 Uiso 1 1 calc R . .
C17 C 0.8116(5) -0.0484(4) 0.5549(4) 0.0420(19) Uani 1 1 d . . .
H17 H 0.8523 -0.0391 0.6002 0.050 Uiso 1 1 calc R . .
C18 C 0.7475(5) -0.0648(4) 0.5534(5) 0.047(2) Uani 1 1 d . . .
H18 H 0.7449 -0.0674 0.5979 0.056 Uiso 1 1 calc R . .
C19 C 0.6866(5) -0.0774(4) 0.4852(5) 0.044(2) Uani 1 1 d . . .
H19 H 0.6432 -0.0888 0.4843 0.053 Uiso 1 1 calc R . .
C20 C 0.6901(4) -0.0731(4) 0.4186(4) 0.0346(17) Uani 1 1 d . . .
H20 H 0.6490 -0.0804 0.3730 0.042 Uiso 1 1 calc R . .
C21 C 0.8388(4) -0.0042(3) 0.3506(4) 0.0282(15) Uani 1 1 d . . .
C22 C 0.9080(4) -0.0310(4) 0.3808(4) 0.0376(18) Uani 1 1 d . . .
H22 H 0.9148 -0.0773 0.3885 0.045 Uiso 1 1 calc R . .
C23 C 0.9659(4) 0.0100(4) 0.3992(4) 0.0380(18) Uani 1 1 d . . .
H23 H 1.0120 -0.0086 0.4207 0.046 Uiso 1 1 calc R . .
C24 C 0.9579(4) 0.0769(4) 0.3869(4) 0.0373(18) Uani 1 1 d . . .
H24 H 0.9983 0.1041 0.4008 0.045 Uiso 1 1 calc R . .
C25 C 0.8915(4) 0.1046(4) 0.3544(4) 0.0388(18) Uani 1 1 d . . .
H25 H 0.8861 0.1507 0.3445 0.047 Uiso 1 1 calc R . .
C26 C 0.8318(4) 0.0650(4) 0.3359(4) 0.0372(17) Uani 1 1 d . . .
H26 H 0.7862 0.0845 0.3133 0.045 Uiso 1 1 calc R . .
C27 C 0.9630(4) 0.0488(3) 0.1581(4) 0.0290(15) Uani 1 1 d . . .
C28 C 1.0342(4) 0.0716(3) 0.2126(4) 0.0306(16) Uani 1 1 d . . .
C29 C 0.9415(4) 0.0449(3) 0.0833(4) 0.0284(15) Uani 1 1 d . . .
C30 C 0.9867(4) 0.0674(3) 0.0511(4) 0.0287(15) Uani 1 1 d . . .
C31 C 0.6729(4) 0.1202(4) 0.0718(4) 0.0325(16) Uani 1 1 d . . .
C32 C 0.6452(4) 0.1781(4) 0.0907(4) 0.0357(17) Uani 1 1 d . . .
C33 C 0.6475(4) 0.1007(3) -0.0015(4) 0.0278(15) Uani 1 1 d . . .
C34 C 0.5872(4) 0.1348(4) -0.0619(4) 0.0377(18) Uani 1 1 d . . .
C35 C 0.7573(4) -0.1082(3) -0.0770(4) 0.0264(15) Uani 1 1 d . . .
C36 C 0.8161(4) -0.1260(3) -0.0873(4) 0.0319(16) Uani 1 1 d . . .
H36 H 0.8589 -0.1396 -0.0463 0.038 Uiso 1 1 calc R . .
C37 C 0.8118(4) -0.1238(4) -0.1573(4) 0.0355(17) Uani 1 1 d . . .
H37 H 0.8508 -0.1373 -0.1637 0.043 Uiso 1 1 calc R . .
C38 C 0.7503(5) -0.1019(3) -0.2167(4) 0.0374(18) Uani 1 1 d . . .
H38 H 0.7481 -0.0997 -0.2636 0.045 Uiso 1 1 calc R . .
C39 C 0.6909(4) -0.0830(4) -0.2095(4) 0.0379(18) Uani 1 1 d . . .
H39 H 0.6491 -0.0682 -0.2511 0.046 Uiso 1 1 calc R . .
C40 C 0.6942(4) -0.0861(4) -0.1385(4) 0.0351(17) Uani 1 1 d . . .
H40 H 0.6545 -0.0736 -0.1327 0.042 Uiso 1 1 calc R . .
C41 C 0.6774(4) -0.1462(3) -0.0028(4) 0.0282(15) Uani 1 1 d . . .
C42 C 0.6534(4) -0.2029(4) -0.0480(4) 0.0387(18) Uani 1 1 d . . .
H42 H 0.6800 -0.2192 -0.0705 0.046 Uiso 1 1 calc R . .
C43 C 0.5919(4) -0.2353(4) -0.0602(4) 0.044(2) Uani 1 1 d . . .
H43 H 0.5775 -0.2744 -0.0892 0.052 Uiso 1 1 calc R . .
C44 C 0.5514(4) -0.2099(4) -0.0292(5) 0.047(2) Uani 1 1 d . . .
H44 H 0.5093 -0.2319 -0.0372 0.056 Uiso 1 1 calc R . .
C45 C 0.5726(4) -0.1516(4) 0.0139(4) 0.0383(18) Uani 1 1 d . . .
H45 H 0.5443 -0.1345 0.0341 0.046 Uiso 1 1 calc R . .
C46 C 0.6345(4) -0.1194(4) 0.0268(4) 0.0304(15) Uani 1 1 d . . .
H46 H 0.6483 -0.0799 0.0550 0.037 Uiso 1 1 calc R . .
C47 C 0.8326(4) -0.1695(3) 0.0701(4) 0.0252(14) Uani 1 1 d . . .
C48 C 0.8170(4) -0.2376(4) 0.0755(4) 0.0350(17) Uani 1 1 d . . .
H48 H 0.7694 -0.2526 0.0512 0.042 Uiso 1 1 calc R . .
C49 C 0.8727(4) -0.2829(4) 0.1173(4) 0.0383(18) Uani 1 1 d . . .
H49 H 0.8620 -0.3282 0.1196 0.046 Uiso 1 1 calc R . .
C50 C 0.9438(4) -0.2610(4) 0.1553(4) 0.0372(18) Uani 1 1 d . . .
H50 H 0.9805 -0.2912 0.1836 0.045 Uiso 1 1 calc R . .
C51 C 0.9598(4) -0.1940(4) 0.1509(4) 0.0385(18) Uani 1 1 d . . .
H51 H 1.0073 -0.1789 0.1752 0.046 Uiso 1 1 calc R . .
C52 C 0.9041(4) -0.1499(4) 0.1099(4) 0.0356(17) Uani 1 1 d . . .
H52 H 0.9152 -0.1045 0.1089 0.043 Uiso 1 1 calc R . .
C53 C 1.1454(5) -0.1301(5) 0.4130(4) 0.050(2) Uani 1 1 d . . .
H53A H 1.1576 -0.1758 0.4058 0.060 Uiso 1 1 calc R . .
H53B H 1.1874 -0.1018 0.4266 0.060 Uiso 1 1 calc R . .
C54 C 1.3793(5) -0.1786(4) 0.5459(5) 0.055(2) Uani 1 1 d . . .
H54A H 1.4144 -0.1886 0.5974 0.066 Uiso 1 1 calc R . .
H54B H 1.4007 -0.1897 0.5141 0.066 Uiso 1 1 calc R . .
C55 C 1.1473(4) -0.1335(4) 0.1784(5) 0.045(2) Uani 1 1 d . . .
H55A H 1.1134 -0.1589 0.1350 0.054 Uiso 1 1 calc R . .
H55B H 1.1414 -0.1482 0.2209 0.054 Uiso 1 1 calc R . .
C56 C 1.1280(5) -0.0612(5) 0.1649(5) 0.055(2) Uani 1 1 d . . .
H56A H 1.0794 -0.0550 0.1564 0.082 Uiso 1 1 calc R . .
H56B H 1.1316 -0.0463 0.1216 0.082 Uiso 1 1 calc R . .
H56C H 1.1604 -0.0354 0.2079 0.082 Uiso 1 1 calc R . .
C57 C 1.2323(4) -0.1361(4) 0.1237(4) 0.0429(19) Uani 1 1 d . . .
H57A H 1.2251 -0.0882 0.1127 0.052 Uiso 1 1 calc R . .
H57B H 1.2817 -0.1467 0.1359 0.052 Uiso 1 1 calc R . .
C58 C 1.1816(5) -0.1753(4) 0.0534(4) 0.048(2) Uani 1 1 d . . .
H58A H 1.1912 -0.1632 0.0130 0.073 Uiso 1 1 calc R . .
H58B H 1.1325 -0.1644 0.0399 0.073 Uiso 1 1 calc R . .
H58C H 1.1893 -0.2228 0.0630 0.073 Uiso 1 1 calc R . .
C59 C 1.2768(5) -0.1090(4) 0.2537(5) 0.051(2) Uani 1 1 d . . .
H59A H 1.2703 -0.0624 0.2371 0.061 Uiso 1 1 calc R . .
H59B H 1.3244 -0.1232 0.2624 0.061 Uiso 1 1 calc R . .
C60 C 1.2743(5) -0.1127(5) 0.3283(5) 0.061(3) Uani 1 1 d . . .
H60A H 1.3116 -0.0846 0.3648 0.092 Uiso 1 1 calc R . .
H60B H 1.2816 -0.1585 0.3458 0.092 Uiso 1 1 calc R . .
H60C H 1.2281 -0.0972 0.3208 0.092 Uiso 1 1 calc R . .
C61 C 1.2316(6) -0.2232(5) 0.2115(6) 0.065(3) Uani 1 1 d . . .
H61A H 1.1896 -0.2471 0.1743 0.078 Uiso 1 1 calc R . .
H61B H 1.2331 -0.2297 0.2597 0.078 Uiso 1 1 calc R . .
C62 C 1.2998(6) -0.2554(5) 0.2147(6) 0.080(3) Uani 1 1 d . . .
H62A H 1.3016 -0.3024 0.2271 0.120 Uiso 1 1 calc R . .
H62B H 1.3419 -0.2330 0.2523 0.120 Uiso 1 1 calc R . .
H62C H 1.2982 -0.2508 0.1668 0.120 Uiso 1 1 calc R . .
C63 C 1.4811(6) -0.0155(7) 0.3745(7) 0.079(3) Uani 1 1 d . . .
H63 H 1.4844 0.0210 0.4050 0.095 Uiso 1 1 calc R . .
C64 C 1.4702(6) -0.0761(9) 0.3926(6) 0.090(4) Uani 1 1 d . . .
H64 H 1.4638 -0.0818 0.4346 0.108 Uiso 1 1 calc R . .
C65 C 1.4681(6) -0.1312(7) 0.3512(9) 0.089(4) Uani 1 1 d . . .
H65 H 1.4618 -0.1745 0.3651 0.107 Uiso 1 1 calc R . .
C66 C 1.4756(6) -0.1202(6) 0.2873(7) 0.078(3) Uani 1 1 d . . .
H66 H 1.4741 -0.1569 0.2580 0.093 Uiso 1 1 calc R . .
C67 C 1.4849(5) -0.0585(6) 0.2670(6) 0.069(3) Uani 1 1 d . . .
H67 H 1.4894 -0.0515 0.2240 0.082 Uiso 1 1 calc R . .
C68 C 1.4876(6) -0.0053(5) 0.3123(7) 0.070(3) Uani 1 1 d . . .
H68 H 1.4940 0.0384 0.2996 0.084 Uiso 1 1 calc R . .
C69 C 0.7838(3) -0.1026(3) 0.2079(3) 0.0177(12) Uani 1 1 d . . .
N1 N 1.0598(4) -0.2857(3) 0.3744(4) 0.0430(16) Uani 1 1 d . . .
N2 N 1.0351(3) -0.2491(3) 0.5587(4) 0.0364(14) Uani 1 1 d . . .
N3 N 0.5118(4) -0.2997(4) 0.2422(4) 0.0507(18) Uani 1 1 d . . .
N4 N 0.5518(5) -0.3477(4) 0.0723(4) 0.063(2) Uani 1 1 d . . .
N5 N 1.0907(3) 0.0877(3) 0.2546(4) 0.0391(15) Uani 1 1 d . . .
N6 N 1.0181(4) 0.0865(3) 0.0222(3) 0.0389(15) Uani 1 1 d . . .
N7 N 0.6264(4) 0.2275(4) 0.1070(4) 0.0488(18) Uani 1 1 d . . .
N8 N 0.5378(4) 0.1608(4) -0.1090(4) 0.0473(17) Uani 1 1 d . . .
N9 N 1.2223(4) -0.1508(3) 0.1934(4) 0.0387(15) Uani 1 1 d . . .
N10 N 0.7883(3) -0.0668(3) 0.1669(3) 0.0313(13) Uani 1 1 d . . .
P1 P 0.76135(9) -0.05907(8) 0.33240(9) 0.0242(4) Uani 1 1 d . . .
P2 P 0.76287(10) -0.10835(9) 0.01600(10) 0.0254(4) Uani 1 1 d . . .
S1 S 0.87703(9) -0.21364(9) 0.27564(9) 0.0288(4) Uani 1 1 d . . .
S2 S 0.85134(9) -0.19117(8) 0.41340(9) 0.0264(4) Uani 1 1 d . . .
S3 S 0.68196(9) -0.20127(9) 0.30810(9) 0.0272(4) Uani 1 1 d . . .
S4 S 0.71084(10) -0.23520(9) 0.17462(10) 0.0312(4) Uani 1 1 d . . .
S5 S 0.74482(10) 0.07844(9) 0.14245(10) 0.0326(4) Uani 1 1 d . . .
S6 S 0.69304(9) 0.03948(9) -0.02404(9) 0.0283(4) Uani 1 1 d . . .
S7 S 0.90264(10) 0.02927(9) 0.19131(9) 0.0295(4) Uani 1 1 d . . .
S8 S 0.85709(9) 0.01583(9) 0.02208(9) 0.0277(4) Uani 1 1 d . . .
Cl1 Cl 1.07234(15) -0.10015(13) 0.32769(13) 0.0662(7) Uani 1 1 d . . .
Cl2 Cl 1.12225(13) -0.12922(11) 0.48561(13) 0.0547(6) Uani 1 1 d . . .
Cl3 Cl 1.30078(14) -0.22870(13) 0.51975(16) 0.0662(7) Uani 1 1 d . . .
Cl4 Cl 1.35825(15) -0.09303(13) 0.53752(15) 0.0692(7) Uani 1 1 d . . .
Mo1 Mo 0.77740(3) -0.17185(3) 0.28470(3) 0.02264(16) Uani 1 1 d . . .
Mo2 Mo 0.79150(3) 0.00171(3) 0.08692(3) 0.02392(16) Uani 1 1 d . . .
O1 O 1.1548(6) -0.2734(6) 0.3041(7) 0.156(4) Uani 1 1 d . . .


_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
C1 N1 1.153(9) . ?
C1 C2 1.437(9) . ?
C2 C3 1.364(9) . ?
C2 S1 1.709(7) . ?
C3 C4 1.423(9) . ?
C3 S2 1.743(7) . ?
C4 N2 1.153(9) . ?
C5 N3 1.142(9) . ?
C5 C6 1.433(10) . ?
C6 C7 1.356(9) . ?
C6 S3 1.733(7) . ?
C7 C8 1.430(10) . ?
C7 S4 1.740(7) . ?
C8 N4 1.136(10) . ?
C9 C10 1.374(10) . ?
C9 C14 1.424(9) . ?
C9 P1 1.820(7) . ?
C10 C11 1.374(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(10) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.380(10) . ?
C15 C20 1.387(9) . ?
C15 P1 1.837(7) . ?
C16 C17 1.387(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.391(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(10) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.389(10) . ?
C21 C26 1.394(9) . ?
C21 P1 1.844(7) . ?
C22 C23 1.361(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.343(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.345(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C29 1.361(9) . ?
C27 C28 1.448(10) . ?
C27 S7 1.739(7) . ?
C28 N5 1.131(9) . ?
C29 C30 1.453(9) . ?
C29 S8 1.713(7) . ?
C30 N6 1.135(8) . ?
C31 C33 1.373(9) . ?
C31 C32 1.417(10) . ?
C31 S5 1.723(7) . ?
C32 N7 1.161(9) . ?
C33 C34 1.446(10) . ?
C33 S6 1.734(7) . ?
C34 N8 1.146(10) . ?
C35 C36 1.392(9) . ?
C35 C40 1.393(10) . ?
C35 P2 1.829(7) . ?
C36 C37 1.376(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.354(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.375(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.407(9) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.385(10) . ?
C41 C46 1.402(9) . ?
C41 P2 1.812(7) . ?
C42 C43 1.357(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.387(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.360(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.383(10) . ?
C47 C48 1.403(9) . ?
C47 P2 1.815(7) . ?
C48 C49 1.397(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.389(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.382(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.380(10) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 Cl2 1.753(8) . ?
C53 Cl1 1.783(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 Cl4 1.738(9) . ?
C54 Cl3 1.779(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.477(11) . ?
C55 N9 1.497(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.525(11) . ?
C57 N9 1.549(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 N9 1.471(10) . ?
C59 C60 1.537(11) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 N9 1.471(10) . ?
C61 C62 1.541(13) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.306(16) . ?
C63 C68 1.344(15) . ?
C63 H63 0.9300 . ?
C64 C65 1.364(17) . ?
C64 H64 0.9300 . ?
C65 C66 1.393(16) . ?
C65 H65 0.9300 . ?
C66 C67 1.333(14) . ?
C66 H66 0.9300 . ?
C67 C68 1.380(14) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 N10 1.129(8) . ?
C69 Mo1 2.125(6) . ?
N10 Mo2 2.137(6) . ?
P1 Mo1 2.5183(18) . ?
P2 Mo2 2.5208(19) . ?
S1 Mo1 2.3389(18) . ?
S2 Mo1 2.3481(18) . ?
S3 Mo1 2.3434(18) . ?
S4 Mo1 2.3544(19) . ?
S5 Mo2 2.3623(18) . ?
S6 Mo2 2.3421(19) . ?
S7 Mo2 2.3552(19) . ?
S8 Mo2 2.3272(18) . ?

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
N1 C1 C2 177.8(8) . . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 S1 122.2(5) . . ?
C1 C2 S1 117.1(5) . . ?
C2 C3 C4 122.3(6) . . ?
C2 C3 S2 118.7(5) . . ?
C4 C3 S2 118.9(5) . . ?
N2 C4 C3 177.4(7) . . ?
N3 C5 C6 178.0(9) . . ?
C7 C6 C5 121.3(7) . . ?
C7 C6 S3 120.6(6) . . ?
C5 C6 S3 118.1(5) . . ?
C6 C7 C8 121.5(7) . . ?
C6 C7 S4 120.1(6) . . ?
C8 C7 S4 118.3(6) . . ?
N4 C8 C7 179.3(9) . . ?
C10 C9 C14 117.2(6) . . ?
C10 C9 P1 123.1(5) . . ?
C14 C9 P1 119.7(6) . . ?
C11 C10 C9 122.7(7) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C12 119.2(7) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.4(7) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.7(7) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 120.8(8) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C16 C15 C20 118.7(6) . . ?
C16 C15 P1 121.3(5) . . ?
C20 C15 P1 119.8(5) . . ?
C15 C16 C17 121.6(7) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 119.4(7) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 119.9(7) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.3(8) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C15 C20 C19 120.0(7) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C26 116.9(7) . . ?
C22 C21 P1 120.3(5) . . ?
C26 C21 P1 122.8(6) . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 121.4(7) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 120.2(7) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.2(7) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.8(7) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C29 C27 C28 123.0(6) . . ?
C29 C27 S7 119.9(5) . . ?
C28 C27 S7 117.0(5) . . ?
N5 C28 C27 177.8(8) . . ?
C27 C29 C30 122.5(6) . . ?
C27 C29 S8 120.5(5) . . ?
C30 C29 S8 116.9(5) . . ?
N6 C30 C29 175.6(8) . . ?
C33 C31 C32 121.3(7) . . ?
C33 C31 S5 120.0(5) . . ?
C32 C31 S5 118.4(6) . . ?
N7 C32 C31 175.7(8) . . ?
C31 C33 C34 121.2(6) . . ?
C31 C33 S6 120.0(5) . . ?
C34 C33 S6 118.5(5) . . ?
N8 C34 C33 177.5(9) . . ?
C36 C35 C40 118.8(6) . . ?
C36 C35 P2 121.7(5) . . ?
C40 C35 P2 119.4(5) . . ?
C37 C36 C35 121.1(7) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C36 119.6(7) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 121.8(7) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C40 119.2(7) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C35 C40 C39 119.5(7) . . ?
C35 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C42 C41 C46 118.8(6) . . ?
C42 C41 P2 119.3(5) . . ?
C46 C41 P2 121.9(5) . . ?
C43 C42 C41 121.4(7) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 119.2(7) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C43 C44 C45 120.7(7) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 120.2(7) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C41 119.5(7) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?
C52 C47 C48 117.0(6) . . ?
C52 C47 P2 120.5(5) . . ?
C48 C47 P2 122.5(5) . . ?
C49 C48 C47 120.3(7) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C50 C49 C48 120.5(7) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C49 119.7(7) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 C50 118.9(8) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C51 C52 C47 123.4(7) . . ?
C51 C52 H52 118.3 . . ?
C47 C52 H52 118.3 . . ?
Cl2 C53 Cl1 110.8(5) . . ?
Cl2 C53 H53A 109.5 . . ?
Cl1 C53 H53A 109.5 . . ?
Cl2 C53 H53B 109.5 . . ?
Cl1 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
Cl4 C54 Cl3 110.9(5) . . ?
Cl4 C54 H54A 109.5 . . ?
Cl3 C54 H54A 109.5 . . ?
Cl4 C54 H54B 109.5 . . ?
Cl3 C54 H54B 109.5 . . ?
H54A C54 H54B 108.0 . . ?
C56 C55 N9 115.5(7) . . ?
C56 C55 H55A 108.4 . . ?
N9 C55 H55A 108.4 . . ?
C56 C55 H55B 108.4 . . ?
N9 C55 H55B 108.4 . . ?
H55A C55 H55B 107.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N9 114.7(6) . . ?
C58 C57 H57A 108.6 . . ?
N9 C57 H57A 108.6 . . ?
C58 C57 H57B 108.6 . . ?
N9 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N9 C59 C60 114.4(7) . . ?
N9 C59 H59A 108.7 . . ?
C60 C59 H59A 108.7 . . ?
N9 C59 H59B 108.7 . . ?
C60 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N9 C61 C62 115.1(8) . . ?
N9 C61 H61A 108.5 . . ?
C62 C61 H61A 108.5 . . ?
N9 C61 H61B 108.5 . . ?
C62 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C68 120.5(13) . . ?
C64 C63 H63 119.7 . . ?
C68 C63 H63 119.7 . . ?
C63 C64 C65 121.6(12) . . ?
C63 C64 H64 119.2 . . ?
C65 C64 H64 119.2 . . ?
C64 C65 C66 117.3(11) . . ?
C64 C65 H65 121.3 . . ?
C66 C65 H65 121.3 . . ?
C67 C66 C65 121.9(12) . . ?
C67 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
C66 C67 C68 117.4(11) . . ?
C66 C67 H67 121.3 . . ?
C68 C67 H67 121.3 . . ?
C63 C68 C67 121.2(11) . . ?
C63 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
N10 C69 Mo1 178.3(6) . . ?
C59 N9 C61 112.4(7) . . ?
C59 N9 C55 111.8(6) . . ?
C61 N9 C55 106.1(7) . . ?
C59 N9 C57 105.2(6) . . ?
C61 N9 C57 110.5(6) . . ?
C55 N9 C57 110.9(6) . . ?
C69 N10 Mo2 177.3(5) . . ?
C9 P1 C15 102.8(3) . . ?
C9 P1 C21 107.4(3) . . ?
C15 P1 C21 105.0(3) . . ?
C9 P1 Mo1 113.6(2) . . ?
C15 P1 Mo1 117.8(2) . . ?
C21 P1 Mo1 109.5(2) . . ?
C41 P2 C47 106.7(3) . . ?
C41 P2 C35 102.1(3) . . ?
C47 P2 C35 105.2(3) . . ?
C41 P2 Mo2 115.0(2) . . ?
C47 P2 Mo2 109.1(2) . . ?
C35 P2 Mo2 117.8(2) . . ?
C2 S1 Mo1 107.8(2) . . ?
C3 S2 Mo1 108.0(2) . . ?
C6 S3 Mo1 108.4(2) . . ?
C7 S4 Mo1 108.0(3) . . ?
C31 S5 Mo2 108.3(2) . . ?
C33 S6 Mo2 108.6(2) . . ?
C27 S7 Mo2 107.5(2) . . ?
C29 S8 Mo2 108.7(2) . . ?
C69 Mo1 S1 78.56(16) . . ?
C69 Mo1 S3 131.72(17) . . ?
S1 Mo1 S3 144.33(7) . . ?
C69 Mo1 S2 132.76(17) . . ?
S1 Mo1 S2 83.24(6) . . ?
S3 Mo1 S2 85.16(6) . . ?
C69 Mo1 S4 82.34(17) . . ?
S1 Mo1 S4 83.70(7) . . ?
S3 Mo1 S4 82.92(6) . . ?
S2 Mo1 S4 138.38(7) . . ?
C69 Mo1 P1 76.97(16) . . ?
S1 Mo1 P1 129.16(6) . . ?
S3 Mo1 P1 81.95(6) . . ?
S2 Mo1 P1 81.82(6) . . ?
S4 Mo1 P1 135.06(7) . . ?
N10 Mo2 S8 137.96(16) . . ?
N10 Mo2 S6 126.77(16) . . ?
S8 Mo2 S6 84.93(7) . . ?
N10 Mo2 S7 80.85(16) . . ?
S8 Mo2 S7 82.93(6) . . ?
S6 Mo2 S7 146.85(7) . . ?
N10 Mo2 S5 83.04(15) . . ?
S8 Mo2 S5 132.98(7) . . ?
S6 Mo2 S5 82.71(7) . . ?
S7 Mo2 S5 83.30(7) . . ?
N10 Mo2 P2 78.33(16) . . ?
S8 Mo2 P2 80.11(6) . . ?
S6 Mo2 P2 82.29(6) . . ?
S7 Mo2 P2 125.39(6) . . ?
S5 Mo2 P2 141.81(7) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.931
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.211
