#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/75/7027504.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027504
loop_
_publ_author_name
'Dilworth, Jonathan R.'
'Gibson, Vernon C.'
'Davies, Nicola'
'Redshaw, Carl'
'White, Andrew P.'
'Williams, David J.'
_publ_section_title
;
 Bis(isodiazene) and related complexes of molybdenum(VI). Syntheses and
 structures of [Mo(OTf )2(NNPh2)2(py)2],
 [MoCl(OTf )(NNPh2){NC5H3(CH2C(O)Ph2)2-2,6}],
 [{MoCl(NNPh2)2(μ-Cl)(NH2But)}2] and [MoTp′Cl(NNPh2)2]
 [OTf = O3SCF3,
 Tp′ = tris(3,5-dimethylpyrazolyl)hydroborate]
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2695
_journal_paper_doi               10.1039/a903372f
_journal_year                    1999
_chemical_formula_sum            'C47.5 H40 Cl4 F3 Mo N3 O5 S'
_chemical_formula_weight         1059.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                119.41(2)
_cell_angle_beta                 91.321(14)
_cell_angle_gamma                95.50(2)
_cell_formula_units_Z            2
_cell_length_a                   12.900(2)
_cell_length_b                   14.588(3)
_cell_length_c                   14.795(3)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      12.35
_cell_measurement_theta_min      4.95
_cell_volume                     2406.3(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6069
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.12
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.9515
_exptl_absorpt_correction_T_min  0.7888
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       Prisms
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         5707
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_obs          0.0628
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0920P)²+0.3727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1705
_refine_ls_wR_factor_obs         0.1494
_reflns_number_observed          4210
_reflns_number_total             5708
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903372fsup1.cif
_cod_data_source_block           VG9609
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+0.3727P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+0.3727P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2406.4(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C47.50 H40 N3 O5 F3 S Cl4 Mo'
_cod_database_code               7027504
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo Mo 0.23943(5) 0.01775(5) 0.27770(5) 0.0232(2) Uani 1 d . .
Cl Cl 0.07129(15) -0.0843(2) 0.21285(15) 0.0380(5) Uani 1 d . .
O1 O 0.1868(4) 0.1455(4) 0.3172(4) 0.0281(12) Uani 1 d . .
C1 C 0.1219(6) 0.2159(6) 0.3925(6) 0.028(2) Uani 1 d . .
C2 C 0.0544(6) 0.1488(6) 0.4293(6) 0.031(2) Uani 1 d . .
H2A H 0.0046(6) 0.1927(6) 0.4757(6) 0.038 Uiso 1 calc R .
H2B H 0.0139(6) 0.0894(6) 0.3685(6) 0.038 Uiso 1 calc R .
C3 C 0.1142(6) 0.1055(6) 0.4851(6) 0.029(2) Uani 1 d . .
N3 N 0.1996(4) 0.0570(5) 0.4440(4) 0.0225(13) Uani 1 d . .
C4 C 0.0821(6) 0.1176(6) 0.5800(6) 0.033(2) Uani 1 d . .
H4A H 0.0210(6) 0.1486(6) 0.6059(6) 0.040 Uiso 1 calc R .
C5 C 0.1383(7) 0.0853(7) 0.6333(6) 0.039(2) Uani 1 d . .
H5A H 0.1171(7) 0.0942(7) 0.6971(6) 0.047 Uiso 1 calc R .
C6 C 0.2280(6) 0.0387(6) 0.5949(6) 0.032(2) Uani 1 d . .
H6A H 0.2685(6) 0.0167(6) 0.6328(6) 0.039 Uiso 1 calc R .
C7 C 0.2570(6) 0.0249(6) 0.4996(5) 0.026(2) Uani 1 d . .
C8 C 0.3530(6) -0.0259(6) 0.4576(5) 0.026(2) Uani 1 d . .
H8A H 0.3843(6) -0.0442(6) 0.5067(5) 0.032 Uiso 1 calc R .
H8B H 0.4038(6) 0.0252(6) 0.4521(5) 0.032 Uiso 1 calc R .
C9 C 0.3312(6) -0.1270(6) 0.3498(5) 0.027(2) Uani 1 d . .
O9 O 0.2956(4) -0.0959(4) 0.2786(3) 0.0265(12) Uani 1 d . .
C10 C 0.0349(5) 0.2013(4) 0.2285(4) 0.059(3) Uani 1 d G .
H10A H 0.0704(5) 0.1426(4) 0.1883(4) 0.070 Uiso 1 calc R .
C11 C -0.0333(6) 0.2350(6) 0.1799(3) 0.082(4) Uani 1 d G .
H11A H -0.0439(8) 0.1991(8) 0.1069(3) 0.098 Uiso 1 calc R .
C12 C -0.0857(5) 0.3218(6) 0.2393(4) 0.065(3) Uani 1 d G .
H12A H -0.1318(7) 0.3446(8) 0.2065(6) 0.078 Uiso 1 calc R .
C13 C -0.0699(5) 0.3749(4) 0.3473(4) 0.050(2) Uani 1 d G .
H13A H -0.1054(7) 0.4336(6) 0.3875(6) 0.060 Uiso 1 calc R .
C14 C -0.0017(4) 0.3412(4) 0.3958(3) 0.042(2) Uani 1 d G .
H14A H 0.0090(7) 0.3771(6) 0.4688(3) 0.050 Uiso 1 calc R .
C15 C 0.0507(4) 0.2544(4) 0.3364(4) 0.032(2) Uani 1 d G .
C16 C 0.2776(4) 0.3566(4) 0.4539(3) 0.047(2) Uani 1 d G .
H16A H 0.2911(4) 0.3283(4) 0.3836(3) 0.057 Uiso 1 calc R .
C17 C 0.3411(4) 0.4448(4) 0.5304(4) 0.059(3) Uani 1 d G .
H17A H 0.3975(5) 0.4762(6) 0.5118(6) 0.070 Uiso 1 calc R .
C18 C 0.3211(4) 0.4867(4) 0.6344(4) 0.051(3) Uani 1 d G .
H18A H 0.3640(5) 0.5463(5) 0.6861(5) 0.061 Uiso 1 calc R .
C19 C 0.2377(4) 0.4404(4) 0.6619(3) 0.040(2) Uani 1 d G .
H19A H 0.2242(6) 0.4687(6) 0.7323(3) 0.048 Uiso 1 calc R .
C20 C 0.1742(3) 0.3521(4) 0.5854(3) 0.035(2) Uani 1 d G .
H20A H 0.1178(5) 0.3208(6) 0.6041(5) 0.042 Uiso 1 calc R .
C21 C 0.1942(4) 0.3103(3) 0.4815(3) 0.029(2) Uani 1 d G .
C22 C 0.2473(4) -0.2304(4) 0.4326(3) 0.040(2) Uani 1 d G .
H22A H 0.2941(4) -0.1882(4) 0.4917(3) 0.048 Uiso 1 calc R .
C23 C 0.1787(4) -0.3122(5) 0.4283(4) 0.049(2) Uani 1 d G .
H23A H 0.1792(6) -0.3255(7) 0.4844(5) 0.059 Uiso 1 calc R .
C24 C 0.1094(4) -0.3745(4) 0.3409(5) 0.054(3) Uani 1 d G .
H24A H 0.0630(6) -0.4299(5) 0.3380(6) 0.065 Uiso 1 calc R .
C25 C 0.1087(4) -0.3549(4) 0.2580(4) 0.055(3) Uani 1 d G .
H25A H 0.0618(6) -0.3970(6) 0.1990(5) 0.066 Uiso 1 calc R .
C26 C 0.1772(4) -0.2731(4) 0.2624(3) 0.042(2) Uani 1 d G .
H26A H 0.1767(6) -0.2598(6) 0.2063(4) 0.050 Uiso 1 calc R .
C27 C 0.2465(4) -0.2108(4) 0.3497(3) 0.028(2) Uani 1 d G .
C28 C 0.4884(4) -0.2059(4) 0.3765(3) 0.034(2) Uani 1 d G .
H28A H 0.4672(4) -0.1883(4) 0.4430(3) 0.041 Uiso 1 calc R .
C29 C 0.5764(4) -0.2576(5) 0.3421(4) 0.040(2) Uani 1 d G .
H29A H 0.6148(5) -0.2749(7) 0.3852(5) 0.048 Uiso 1 calc R .
C30 C 0.6077(4) -0.2837(5) 0.2439(4) 0.046(2) Uani 1 d G .
H30A H 0.6672(5) -0.3187(7) 0.2206(6) 0.055 Uiso 1 calc R .
C31 C 0.5509(4) -0.2582(5) 0.1801(3) 0.049(2) Uani 1 d G .
H31A H 0.5720(6) -0.2758(7) 0.1137(4) 0.059 Uiso 1 calc R .
C32 C 0.4628(4) -0.2065(4) 0.2146(3) 0.035(2) Uani 1 d G .
H32A H 0.4244(5) -0.1892(7) 0.1714(4) 0.043 Uiso 1 calc R .
C33 C 0.4315(3) -0.1804(4) 0.3128(3) 0.027(2) Uani 1 d G .
N34 N 0.2667(5) -0.0149(5) 0.1498(4) 0.0283(15) Uani 1 d . .
N35 N 0.2867(5) -0.0567(5) 0.0522(4) 0.030(2) Uani 1 d . .
C36 C 0.2629(6) -0.0520(5) -0.1083(4) 0.058(3) Uani 1 d G .
H36A H 0.2622(6) -0.1260(5) -0.1462(4) 0.070 Uiso 1 calc R .
C37 C 0.2506(7) 0.0043(6) -0.1603(4) 0.080(4) Uani 1 d G .
H37A H 0.2415(10) -0.0316(8) -0.2334(4) 0.096 Uiso 1 calc R .
C38 C 0.2517(7) 0.1138(6) -0.1043(6) 0.076(4) Uani 1 d G .
H38A H 0.2433(9) 0.1518(8) -0.1394(8) 0.092 Uiso 1 calc R .
C39 C 0.2651(7) 0.1669(4) 0.0038(6) 0.094(5) Uani 1 d G .
H39A H 0.2658(10) 0.2409(4) 0.0417(8) 0.112 Uiso 1 calc R .
C40 C 0.2774(6) 0.1106(5) 0.0558(4) 0.064(3) Uani 1 d G .
H40A H 0.2865(9) 0.1466(6) 0.1289(4) 0.077 Uiso 1 calc R .
C41 C 0.2763(5) 0.0012(5) -0.0002(4) 0.035(2) Uani 1 d G .
C42 C 0.2597(3) -0.2409(4) 0.0076(4) 0.042(2) Uani 1 d G .
H42A H 0.1952(3) -0.2292(4) 0.0372(4) 0.050 Uiso 1 calc R .
C43 C 0.2934(5) -0.3404(4) -0.0338(5) 0.055(3) Uani 1 d G .
H43A H 0.2518(7) -0.3960(4) -0.0322(7) 0.066 Uiso 1 calc R .
C44 C 0.3888(5) -0.3577(4) -0.0776(5) 0.061(3) Uani 1 d G .
H44A H 0.4116(7) -0.4250(4) -0.1056(7) 0.074 Uiso 1 calc R .
C45 C 0.4504(4) -0.2755(5) -0.0800(5) 0.058(3) Uani 1 d G .
H45A H 0.5148(5) -0.2872(7) -0.1096(7) 0.069 Uiso 1 calc R .
C46 C 0.4166(4) -0.1760(4) -0.0386(4) 0.047(2) Uani 1 d G .
H46A H 0.4583(5) -0.1204(5) -0.0402(7) 0.056 Uiso 1 calc R .
C47 C 0.3213(4) -0.1587(3) 0.0052(4) 0.033(2) Uani 1 d G .
O48 O 0.3891(4) 0.1150(4) 0.3480(4) 0.0316(13) Uani 1 d . .
S S 0.49166(14) 0.1061(2) 0.30240(14) 0.0295(5) Uani 1 d . .
O49 O 0.5656(4) 0.0731(5) 0.3505(4) 0.0394(14) Uani 1 d . .
O50 O 0.4851(4) 0.0588(5) 0.1914(4) 0.045(2) Uani 1 d . .
C51 C 0.5400(7) 0.2450(8) 0.3505(7) 0.047(2) Uani 1 d . .
F52 F 0.6353(4) 0.2535(5) 0.3222(5) 0.071(2) Uani 1 d . .
F53 F 0.4792(5) 0.2877(5) 0.3104(5) 0.065(2) Uani 1 d . .
F54 F 0.5411(5) 0.3011(4) 0.4527(4) 0.0601(15) Uani 1 d . .
C70 C 0.3598(13) 0.5330(12) 0.2208(13) 0.113(6) Uani 1 d . .
H70A H 0.4200(13) 0.5880(12) 0.2515(13) 0.135 Uiso 0.60 calc PR 1
H70B H 0.2968(13) 0.5684(12) 0.2432(13) 0.135 Uiso 0.60 calc PR 1
H70C H 0.3209(13) 0.5928(12) 0.2489(13) 0.135 Uiso 0.40 d PR 2
H70D H 0.4304(13) 0.5564(12) 0.2514(13) 0.135 Uiso 0.40 d PR 2
Cl71 Cl 0.3576(4) 0.4756(4) 0.0860(4) 0.1128(13) Uani 1 d . .
Cl72 Cl 0.3657(8) 0.4566(6) 0.2673(5) 0.110(3) Uani 0.60 d P 1
Cl73 Cl 0.2963(12) 0.4252(13) 0.2476(13) 0.135(6) Uiso 0.40 d P 2
C80 C 0.0808(18) 0.3374(19) -0.0181(19) 0.120(7) Uiso 0.40 d PU 1
H80A H 0.0640(18) 0.2616(19) -0.0418(19) 0.144 Uiso 0.40 calc PR 1
H80B H 0.1325(18) 0.3665(19) 0.0418(19) 0.144 Uiso 0.40 calc PR 1
Cl81 Cl 0.1398(5) 0.3485(6) -0.1162(5) 0.065(2) Uiso 0.40 d P 1
Cl82 Cl -0.0227(5) 0.3921(5) 0.0223(5) 0.062(2) Uiso 0.40 d PU 1
C85 C -0.0227(5) 0.3921(5) 0.0223(5) 0.062(2) Uiso 0.10 d PU 2
H85A H -0.0282(129) 0.4156(2967) 0.0963(2967) 0.074(2) Uiso 0.10 calc PR 2
H85B H -0.0856(129) 0.3446(2967) -0.0181(2967) 0.074 Uiso 0.10 calc PR 2
Cl86 Cl 0.0808(18) 0.3374(19) -0.0181(19) 0.120(7) Uiso 0.10 d PU 2
Cl87 Cl 0.0000 0.5000 0.0000(19) 0.147(13) Uiso 0.20 d SP 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N34 Mo O1 98.6(3) .
N34 Mo O9 96.9(3) .
O1 Mo O9 163.8(2) .
N34 Mo O48 94.3(2) .
O1 Mo O48 85.5(2) .
O9 Mo O48 88.8(2) .
N34 Mo N3 178.4(2) .
O1 Mo N3 81.8(2) .
O9 Mo N3 82.8(2) .
O48 Mo N3 87.3(2) .
N34 Mo Cl 89.8(2) .
O1 Mo Cl 93.3(2) .
O9 Mo Cl 91.4(2) .
O48 Mo Cl 175.90(15) .
N3 Mo Cl 88.68(15) .
C1 O1 Mo 140.2(5) .
O1 C1 C15 107.7(5) .
O1 C1 C2 106.4(6) .
C15 C1 C2 109.5(6) .
O1 C1 C21 108.3(5) .
C15 C1 C21 111.1(6) .
C2 C1 C21 113.6(6) .
C3 C2 C1 115.1(6) .
N3 C3 C4 121.1(7) .
N3 C3 C2 119.5(6) .
C4 C3 C2 119.4(7) .
C3 N3 C7 118.5(6) .
C3 N3 Mo 120.7(5) .
C7 N3 Mo 120.6(5) .
C5 C4 C3 119.9(7) .
C4 C5 C6 120.3(7) .
C5 C6 C7 118.8(8) .
N3 C7 C6 121.3(7) .
N3 C7 C8 119.6(6) .
C6 C7 C8 119.1(7) .
C7 C8 C9 113.0(6) .
O9 C9 C8 107.5(6) .
O9 C9 C33 109.0(5) .
C8 C9 C33 111.1(6) .
O9 C9 C27 108.9(5) .
C8 C9 C27 112.6(5) .
C33 C9 C27 107.8(6) .
C9 O9 Mo 140.1(4) .
C11 C10 C15 120.0 .
C12 C11 C10 120.0 .
C13 C12 C11 120.0 .
C12 C13 C14 120.0 .
C15 C14 C13 120.0 .
C14 C15 C10 120.0 .
C14 C15 C1 118.8(4) .
C10 C15 C1 121.2(4) .
C17 C16 C21 120.0 .
C18 C17 C16 120.0 .
C17 C18 C19 120.0 .
C20 C19 C18 120.0 .
C19 C20 C21 120.0 .
C20 C21 C16 120.0 .
C20 C21 C1 122.0(4) .
C16 C21 C1 117.9(4) .
C23 C22 C27 120.0 .
C22 C23 C24 120.0 .
C25 C24 C23 120.0 .
C24 C25 C26 120.0 .
C27 C26 C25 120.0 .
C26 C27 C22 120.0 .
C26 C27 C9 120.0(4) .
C22 C27 C9 119.7(4) .
C29 C28 C33 120.0 .
C30 C29 C28 120.0 .
C31 C30 C29 120.0 .
C30 C31 C32 120.0 .
C33 C32 C31 120.0 .
C32 C33 C28 120.0 .
C32 C33 C9 120.3(4) .
C28 C33 C9 119.7(4) .
N35 N34 Mo 169.5(6) .
N34 N35 C41 119.5(6) .
N34 N35 C47 117.1(6) .
C41 N35 C47 123.3(5) .
C37 C36 C41 120.0 .
C36 C37 C38 120.0 .
C39 C38 C37 120.0 .
C38 C39 C40 120.0 .
C41 C40 C39 120.0 .
C40 C41 C36 120.0 .
C40 C41 N35 120.3(4) .
C36 C41 N35 119.7(4) .
C43 C42 C47 120.0 .
C42 C43 C44 120.0 .
C45 C44 C43 120.0 .
C44 C45 C46 120.0 .
C47 C46 C45 120.0 .
C46 C47 C42 120.0 .
C46 C47 N35 121.3(4) .
C42 C47 N35 118.6(4) .
S O48 Mo 129.1(3) .
O49 S O50 118.3(4) .
O49 S O48 112.0(3) .
O50 S O48 114.6(3) .
O49 S C51 103.2(4) .
O50 S C51 104.7(4) .
O48 S C51 101.4(4) .
F54 C51 F52 109.4(7) .
F54 C51 F53 107.6(8) .
F52 C51 F53 107.4(8) .
F54 C51 S 111.5(6) .
F52 C51 S 110.2(7) .
F53 C51 S 110.6(6) .
Cl72 C70 Cl71 116.9(9) .
Cl71 C70 Cl73 106.2(9) .
Cl82 C80 Cl81 118.8(15) .
Cl86 C85 Cl87 100.3(10) .
C85 Cl87 C85 180.0 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo N34 1.763(6) .
Mo O1 1.861(5) .
Mo O9 1.878(5) .
Mo O48 2.181(5) .
Mo N3 2.319(6) .
Mo Cl 2.393(2) .
O1 C1 1.444(8) .
C1 C15 1.539(9) .
C1 C2 1.548(11) .
C1 C21 1.553(8) .
C2 C3 1.501(11) .
C3 N3 1.356(9) .
C3 C4 1.404(11) .
N3 C7 1.364(10) .
C4 C5 1.332(12) .
C5 C6 1.388(11) .
C6 C7 1.390(11) .
C7 C8 1.493(10) .
C8 C9 1.545(10) .
C9 O9 1.419(9) .
C9 C33 1.545(8) .
C9 C27 1.558(8) .
C10 C11 1.39 .
C10 C15 1.39 .
C11 C12 1.39 .
C12 C13 1.39 .
C13 C14 1.39 .
C14 C15 1.39 .
C16 C17 1.39 .
C16 C21 1.39 .
C17 C18 1.39 .
C18 C19 1.39 .
C19 C20 1.39 .
C20 C21 1.39 .
C22 C23 1.39 .
C22 C27 1.39 .
C23 C24 1.39 .
C24 C25 1.39 .
C25 C26 1.39 .
C26 C27 1.39 .
C28 C29 1.39 .
C28 C33 1.39 .
C29 C30 1.39 .
C30 C31 1.39 .
C31 C32 1.39 .
C32 C33 1.39 .
N34 N35 1.306(8) .
N35 C41 1.412(8) .
N35 C47 1.422(8) .
C36 C37 1.39 .
C36 C41 1.39 .
C37 C38 1.39 .
C38 C39 1.39 .
C39 C40 1.39 .
C40 C41 1.39 .
C42 C43 1.39 .
C42 C47 1.39 .
C43 C44 1.39 .
C44 C45 1.39 .
C45 C46 1.39 .
C46 C47 1.39 .
O48 S 1.487(5) .
S O49 1.428(6) .
S O50 1.432(6) .
S C51 1.823(10) .
C51 F54 1.318(11) .
C51 F52 1.323(10) .
C51 F53 1.338(11) .
C70 Cl72 1.58(2) .
C70 Cl71 1.74(2) .
C70 Cl73 1.92(2) .
C80 Cl82 1.60(2) .
C80 Cl81 1.72(2) .
C85 Cl86 1.60(2) .
C85 Cl87 1.761(7) .
Cl87 C85 1.761(7) 2_565
