#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:38:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179981 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/75/7027543.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_7027543
loop_
_publ_author_name
'Harden, Nicholas C.'
'Humphrey, Elizabeth R.'
'Jeffery, John C.'
'Lee, Siu-Ming'
'Marcaccio, Massimo'
'McCleverty, Jon A.'
'Rees, Leigh H.'
'Ward, Michael D.'
_publ_section_title
;
 Dinuclear oxomolybdenum(V) complexes which show strong electrochemical
 interactions across bis-phenolate bridging ligands: a combined
 spectroelectrochemical and computational study
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2417
_journal_paper_doi               10.1039/a903841h
_journal_year                    1999
_chemical_formula_sum            'C46 H61 B2 Cl4 Mo2 N12 O4 S'
_chemical_formula_weight         1233.43
_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                80.708(10)
_cell_angle_beta                 79.243(14)
_cell_angle_gamma                76.397(7)
_cell_formula_units_Z            2
_cell_length_a                   10.8807(12)
_cell_length_b                   15.5555(13)
_cell_length_c                   16.969(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2721.6(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method
'ω rotation with narrow frames (0.3 degrees)'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28471
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       block
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.784
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.156
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         12321
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.161
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_obs          0.0507
_refine_ls_shift/esd_max         0.065
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0910P)²+0.4300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1648
_refine_ls_wR_factor_obs         0.1459
_reflns_number_observed          8527
_reflns_number_total             12324
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903841hsup1.cif
_cod_data_source_block           mdw2
_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^)+(0.0910P)^2^+0.4300P] 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^)+(0.0910P)^2^+0.4300P] 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        2721.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027543
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
Mo1 Mo 0.17591(4) 0.54798(2) -0.33934(2) 0.03623(12) Uani 1 d . .
Mo2 Mo 0.31798(4) -0.16335(3) -0.06537(2) 0.03454(12) Uani 1 d . .
B1 B 0.0781(5) 0.7664(3) -0.3873(3) 0.0361(12) Uani 1 d . .
H1 H 0.0370(43) 0.8432(29) -0.4071(28) 0.043 Uiso 1 d . .
B2 B 0.1717(5) -0.2140(3) 0.1219(3) 0.0315(10) Uani 1 d . .
H2 H 0.1231(42) -0.2294(27) 0.1835(27) 0.038 Uiso 1 d . .
Cl2 Cl 0.4581(4) -0.2679(3) -0.1355(2) 0.0374(8) Uani 0.595(8) d P 1
O2 O 0.2217(10) -0.1071(7) -0.1348(6) 0.040(2) Uani 0.595(8) d P 1
Cl1 Cl 0.0716(7) 0.4484(4) -0.3488(5) 0.0367(11) Uani 0.442(8) d P 1
O1 O 0.2145(19) 0.5146(11) -0.2367(10) 0.035(4) Uani 0.442(8) d P 1
O1' O 0.0681(15) 0.4793(7) -0.3497(10) 0.043(3) Uani 0.558(8) d P 2
O2' O 0.4194(14) -0.2562(10) -0.1157(10) 0.038(3) Uani 0.405(8) d P 2
Cl2' Cl 0.2154(5) -0.0910(4) -0.1653(3) 0.0433(13) Uani 0.405(8) d P 2
Cl1' Cl 0.2287(5) 0.4930(3) -0.2168(3) 0.0319(9) Uani 0.558(8) d P 2
S1 S 0.66898(11) 0.12537(7) -0.37055(7) 0.0432(3) Uani 1 d . .
N111 N 0.1322(3) 0.6267(2) -0.4558(2) 0.0321(8) Uani 1 d . .
C112 C 0.1272(4) 0.6017(3) -0.5273(3) 0.0379(10) Uani 1 d . .
C113 C 0.1770(5) 0.5088(3) -0.5467(3) 0.0456(12) Uani 1 d . .
H11A H 0.1702(30) 0.5062(5) -0.6031(7) 0.068 Uiso 1 calc R .
H11B H 0.1267(21) 0.4692(5) -0.5109(14) 0.068 Uiso 1 calc R .
H11C H 0.2669(10) 0.4896(9) -0.5390(20) 0.068 Uiso 1 calc R .
C114 C 0.0698(5) 0.6761(3) -0.5760(3) 0.0468(12) Uani 1 d . .
H114 H 0.0528(5) 0.6775(3) -0.6292(3) 0.056 Uiso 1 calc R .
C115 C 0.0425(4) 0.7469(3) -0.5314(3) 0.0439(12) Uani 1 d . .
C116 C -0.0177(5) 0.8426(4) -0.5541(3) 0.060(2) Uani 1 d . .
H11D H 0.0469(10) 0.8790(5) -0.5615(23) 0.090 Uiso 1 calc R .
H11E H -0.0871(25) 0.8628(8) -0.5110(11) 0.090 Uiso 1 calc R .
H11F H -0.0522(33) 0.8486(5) -0.6045(13) 0.090 Uiso 1 calc R .
N117 N 0.0809(3) 0.7167(2) -0.4594(2) 0.0331(8) Uani 1 d . .
N121 N 0.2750(3) 0.6613(2) -0.3448(2) 0.0308(8) Uani 1 d . .
C122 C 0.3914(4) 0.6643(3) -0.3298(3) 0.0343(10) Uani 1 d . .
C123 C 0.4845(4) 0.5831(3) -0.3032(3) 0.0437(11) Uani 1 d . .
H12A H 0.5685(8) 0.5976(6) -0.3072(19) 0.066 Uiso 1 calc R .
H12B H 0.4913(24) 0.5369(8) -0.3378(13) 0.066 Uiso 1 calc R .
H12C H 0.4551(16) 0.5611(13) -0.2470(7) 0.066 Uiso 1 calc R .
C124 C 0.4050(5) 0.7522(3) -0.3427(3) 0.0409(11) Uani 1 d . .
H124 H 0.4779(5) 0.7729(3) -0.3369(3) 0.049 Uiso 1 calc R .
C125 C 0.2942(5) 0.8032(3) -0.3653(3) 0.0378(10) Uani 1 d . .
C126 C 0.2574(6) 0.9021(3) -0.3874(3) 0.0574(15) Uani 1 d . .
H12D H 0.2554(37) 0.9156(3) -0.4456(5) 0.086 Uiso 1 calc R .
H12E H 0.3203(21) 0.9306(4) -0.3731(21) 0.086 Uiso 1 calc R .
H12F H 0.1725(17) 0.9250(5) -0.3578(18) 0.086 Uiso 1 calc R .
N127 N 0.2143(3) 0.7479(2) -0.3668(2) 0.0335(8) Uani 1 d . .
N131 N 0.0064(3) 0.6413(2) -0.2893(2) 0.0318(8) Uani 1 d . .
C132 C -0.0907(4) 0.6304(3) -0.2300(3) 0.0404(11) Uani 1 d . .
C133 C -0.1057(5) 0.5418(3) -0.1853(3) 0.059(2) Uani 1 d . .
H13A H -0.1205(36) 0.5046(10) -0.2225(6) 0.088 Uiso 1 calc R .
H13B H -0.1787(23) 0.5499(4) -0.1416(15) 0.088 Uiso 1 calc R .
H13C H -0.0277(15) 0.5128(11) -0.1624(19) 0.088 Uiso 1 calc R .
C134 C -0.1697(4) 0.7124(3) -0.2181(3) 0.0468(12) Uani 1 d . .
H134 H -0.2458(4) 0.7236(3) -0.1801(3) 0.056 Uiso 1 calc R .
C135 C -0.1167(4) 0.7743(3) -0.2718(3) 0.0431(12) Uani 1 d . .
C136 C -0.1596(6) 0.8735(3) -0.2840(3) 0.063(2) Uani 1 d . .
H13D H -0.2216(30) 0.8932(4) -0.2372(12) 0.094 Uiso 1 calc R .
H13E H -0.1997(35) 0.8914(4) -0.3329(14) 0.094 Uiso 1 calc R .
H13F H -0.0855(8) 0.9010(3) -0.2898(25) 0.094 Uiso 1 calc R .
N137 N -0.0099(3) 0.7313(2) -0.3149(2) 0.0324(8) Uani 1 d . .
O141 O 0.3342(3) 0.4858(2) -0.3982(2) 0.0306(6) Uani 1 d . .
C142 C 0.4032(4) 0.4005(2) -0.3912(2) 0.0257(8) Uani 1 d . .
C143 C 0.3651(4) 0.3335(3) -0.3334(3) 0.0380(11) Uani 1 d . .
H143 H 0.2859(4) 0.3460(3) -0.2983(3) 0.046 Uiso 1 calc R .
C144 C 0.4426(4) 0.2487(3) -0.3268(3) 0.0391(11) Uani 1 d . .
H144 H 0.4160(4) 0.2035(3) -0.2871(3) 0.047 Uiso 1 calc R .
C145 C 0.5582(4) 0.2294(2) -0.3776(2) 0.0297(9) Uani 1 d . .
C146 C 0.5932(4) 0.2954(2) -0.4371(2) 0.0273(8) Uani 1 d . .
H146 H 0.6707(4) 0.2821(2) -0.4736(2) 0.033 Uiso 1 calc R .
C147 C 0.5176(4) 0.3800(2) -0.4441(2) 0.0262(8) Uani 1 d . .
H147 H 0.5434(4) 0.4244(2) -0.4850(2) 0.031 Uiso 1 calc R .
N211 N 0.2011(3) -0.0762(2) 0.0238(2) 0.0284(7) Uani 1 d . .
C212 C 0.1646(4) 0.0123(3) 0.0209(3) 0.0336(9) Uani 1 d . .
C213 C 0.1997(5) 0.0750(3) -0.0523(3) 0.0454(12) Uani 1 d . .
H21A H 0.2899(10) 0.0776(17) -0.0570(11) 0.068 Uiso 1 calc R .
H21B H 0.1461(22) 0.1346(6) -0.0471(10) 0.068 Uiso 1 calc R .
H21C H 0.1860(30) 0.0537(12) -0.1006(4) 0.068 Uiso 1 calc R .
C214 C 0.0919(4) 0.0340(3) 0.0943(3) 0.0398(11) Uani 1 d . .
H214 H 0.0549(4) 0.0923(3) 0.1084(3) 0.048 Uiso 1 calc R .
C215 C 0.0839(4) -0.0445(3) 0.1421(3) 0.0367(10) Uani 1 d . .
C216 C 0.0168(6) -0.0622(4) 0.2269(3) 0.0558(14) Uani 1 d . .
H21D H -0.0430(27) -0.0076(8) 0.2424(9) 0.084 Uiso 1 calc R .
H21E H 0.0802(6) -0.0811(24) 0.2639(4) 0.084 Uiso 1 calc R .
H21F H -0.0304(29) -0.1093(18) 0.2299(6) 0.084 Uiso 1 calc R .
N217 N 0.1499(3) -0.1115(2) 0.0988(2) 0.0292(7) Uani 1 d . .
N221 N 0.1772(3) -0.2459(2) -0.0202(2) 0.0298(7) Uani 1 d . .
C222 C 0.1146(4) -0.2857(3) -0.0606(3) 0.0387(10) Uani 1 d . .
C223 C 0.1494(5) -0.2918(4) -0.1490(3) 0.0567(14) Uani 1 d . .
H22A H 0.0885(21) -0.3194(22) -0.1666(5) 0.085 Uiso 1 calc R .
H22B H 0.2359(14) -0.3282(20) -0.1602(4) 0.085 Uiso 1 calc R .
H22C H 0.1465(34) -0.2319(4) -0.1784(3) 0.085 Uiso 1 calc R .
C224 C 0.0190(4) -0.3179(3) -0.0064(3) 0.0435(11) Uani 1 d . .
H224 H -0.0388(4) -0.3495(3) -0.0183(3) 0.052 Uiso 1 calc R .
C225 C 0.0235(4) -0.2955(3) 0.0685(3) 0.0357(10) Uani 1 d . .
C226 C -0.0602(5) -0.3099(3) 0.1474(3) 0.0473(12) Uani 1 d . .
H22D H -0.1202(21) -0.3460(19) 0.1420(6) 0.071 Uiso 1 calc R .
H22E H -0.1082(24) -0.2522(3) 0.1637(10) 0.071 Uiso 1 calc R .
H22F H -0.0074(5) -0.3410(20) 0.1885(5) 0.071 Uiso 1 calc R .
N227 N 0.1205(3) -0.2524(2) 0.0596(2) 0.0291(7) Uani 1 d . .
N231 N 0.3983(3) -0.2289(2) 0.0477(2) 0.0321(8) Uani 1 d . .
C232 C 0.5167(4) -0.2660(3) 0.0615(3) 0.0388(10) Uani 1 d . .
C233 C 0.6338(5) -0.2568(4) 0.0011(3) 0.0552(14) Uani 1 d . .
H23A H 0.6397(20) -0.2922(20) -0.0428(12) 0.083 Uiso 1 calc R .
H23B H 0.7099(5) -0.2782(23) 0.0276(6) 0.083 Uiso 1 calc R .
H23C H 0.6283(17) -0.1940(5) -0.0209(17) 0.083 Uiso 1 calc R .
C234 C 0.5118(5) -0.3137(3) 0.1385(3) 0.0432(11) Uani 1 d . .
H234 H 0.5824(5) -0.3466(3) 0.1637(3) 0.052 Uiso 1 calc R .
C235 C 0.3852(4) -0.3036(3) 0.1704(3) 0.0368(10) Uani 1 d . .
C236 C 0.3242(5) -0.3417(3) 0.2508(3) 0.0473(12) Uani 1 d . .
H23D H 0.3908(5) -0.3756(19) 0.2821(8) 0.071 Uiso 1 calc R .
H23E H 0.2708(25) -0.3814(17) 0.2427(3) 0.071 Uiso 1 calc R .
H23F H 0.2709(25) -0.2932(3) 0.2801(9) 0.071 Uiso 1 calc R .
N237 N 0.3169(3) -0.2518(2) 0.1162(2) 0.0300(7) Uani 1 d . .
O241 O 0.4399(3) -0.0858(2) -0.0826(2) 0.0349(7) Uani 1 d . .
C242 C 0.4928(4) -0.0401(3) -0.1496(3) 0.0316(9) Uani 1 d . .
C243 C 0.4831(5) -0.0526(3) -0.2276(3) 0.0450(12) Uani 1 d . .
H243 H 0.4414(5) -0.0971(3) -0.2355(3) 0.054 Uiso 1 calc R .
C244 C 0.5341(5) -0.0006(3) -0.2931(3) 0.0420(11) Uani 1 d . .
H244 H 0.5254(5) -0.0088(3) -0.3459(3) 0.050 Uiso 1 calc R .
C245 C 0.5977(4) 0.0634(3) -0.2840(3) 0.0329(10) Uani 1 d . .
C246 C 0.6093(4) 0.0749(3) -0.2070(3) 0.0363(10) Uani 1 d . .
H246 H 0.6531(4) 0.1186(3) -0.2000(3) 0.044 Uiso 1 calc R .
C247 C 0.5581(4) 0.0241(3) -0.1398(3) 0.0337(9) Uani 1 d . .
H247 H 0.5673(4) 0.0327(3) -0.0872(3) 0.040 Uiso 1 calc R .
Cl32 Cl 0.2516(2) 1.2744(2) -0.58876(15) 0.1102(7) Uani 1 d . .
Cl31 Cl 0.3765(3) 1.1211(2) -0.4907(2) 0.1511(11) Uani 1 d . .
C31 C 0.3223(9) 1.2384(5) -0.5020(5) 0.106(3) Uani 1 d . .
H31A H 0.2593(9) 1.2561(5) -0.4541(5) 0.127 Uiso 1 calc R .
H31B H 0.3954(9) 1.2672(5) -0.5053(5) 0.127 Uiso 1 calc R .
C2 C -0.3682(8) 0.4673(6) -0.0340(7) 0.092(3) Uani 1 d U .
C1 C -0.3435(12) 0.4893(7) 0.0187(9) 0.134(4) Uani 1 d U .
C3 C -0.4384(14) 0.4880(15) -0.0234(23) 0.339(17) Uani 1 d U .
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'
O O 0.0106 0.0060 '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_3
O1' Mo1 O141 100.1(5) .
O1 Mo1 O141 98.5(6) .
O1 Mo1 Cl1 101.2(6) .
O141 Mo1 Cl1 93.1(2) .
O1' Mo1 N131 86.9(5) .
O1 Mo1 N131 88.2(6) .
O141 Mo1 N131 168.55(12) .
Cl1 Mo1 N131 94.6(2) .
O1' Mo1 N111 88.1(5) .
O1 Mo1 N111 163.4(6) .
O141 Mo1 N111 88.16(12) .
Cl1 Mo1 N111 93.6(2) .
N131 Mo1 N111 83.01(12) .
O1' Mo1 Cl1' 102.0(5) .
O141 Mo1 Cl1' 94.8(2) .
N131 Mo1 Cl1' 92.6(2) .
N111 Mo1 Cl1' 168.8(2) .
O1' Mo1 N121 164.8(4) .
O1 Mo1 N121 86.3(6) .
O141 Mo1 N121 87.21(12) .
Cl1 Mo1 N121 172.4(2) .
N131 Mo1 N121 83.95(12) .
N111 Mo1 N121 78.81(13) .
Cl1' Mo1 N121 90.5(2) .
O2 Mo2 O241 98.9(4) .
O2' Mo2 O241 98.7(5) .
O2 Mo2 N221 88.2(4) .
O2' Mo2 N221 88.6(5) .
O241 Mo2 N221 168.25(12) .
O2 Mo2 N211 88.8(3) .
O2' Mo2 N211 165.1(5) .
O241 Mo2 N211 86.78(12) .
N221 Mo2 N211 84.01(12) .
O2' Mo2 Cl2' 99.5(5) .
O241 Mo2 Cl2' 94.4(2) .
N221 Mo2 Cl2' 93.4(2) .
N211 Mo2 Cl2' 93.8(2) .
O2 Mo2 N231 165.5(3) .
O2' Mo2 N231 87.4(5) .
O241 Mo2 N231 88.08(12) .
N221 Mo2 N231 83.01(13) .
N211 Mo2 N231 78.90(12) .
Cl2' Mo2 N231 172.1(2) .
O2 Mo2 Cl2 102.8(3) .
O241 Mo2 Cl2 92.56(14) .
N221 Mo2 Cl2 94.98(14) .
N211 Mo2 Cl2 168.33(14) .
N231 Mo2 Cl2 89.43(14) .
N137 B1 N127 109.3(4) .
N137 B1 N117 108.9(4) .
N127 B1 N117 108.5(3) .
N227 B2 N237 108.7(3) .
N227 B2 N217 107.8(3) .
N237 B2 N217 108.2(4) .
C245 S1 C145 103.4(2) .
C112 N111 N117 107.3(3) .
C112 N111 Mo1 131.7(3) .
N117 N111 Mo1 120.2(2) .
N111 C112 C114 108.7(4) .
N111 C112 C113 122.9(4) .
C114 C112 C113 128.4(4) .
C115 C114 C112 106.4(4) .
N117 C115 C114 108.1(4) .
N117 C115 C116 122.5(5) .
C114 C115 C116 129.4(5) .
C115 N117 N111 109.6(4) .
C115 N117 B1 130.6(4) .
N111 N117 B1 119.8(3) .
C122 N121 N127 106.9(3) .
C122 N121 Mo1 132.7(3) .
N127 N121 Mo1 120.5(3) .
N121 C122 C124 109.1(4) .
N121 C122 C123 122.6(4) .
C124 C122 C123 128.3(4) .
C125 C124 C122 107.2(4) .
C124 C125 N127 108.0(4) .
C124 C125 C126 129.7(4) .
N127 C125 C126 122.2(4) .
C125 N127 N121 108.8(4) .
C125 N127 B1 132.0(4) .
N121 N127 B1 119.2(3) .
C132 N131 N137 106.9(3) .
C132 N131 Mo1 132.3(3) .
N137 N131 Mo1 120.6(2) .
N131 C132 C134 109.3(4) .
N131 C132 C133 123.2(4) .
C134 C132 C133 127.4(4) .
C135 C134 C132 106.6(4) .
N137 C135 C134 108.1(4) .
N137 C135 C136 122.1(4) .
C134 C135 C136 129.7(4) .
C135 N137 N131 109.0(3) .
C135 N137 B1 130.0(4) .
N131 N137 B1 120.7(3) .
C142 O141 Mo1 134.2(2) .
O141 C142 C143 122.9(3) .
O141 C142 C147 118.2(3) .
C143 C142 C147 118.9(3) .
C144 C143 C142 120.2(4) .
C145 C144 C143 120.6(4) .
C144 C145 C146 118.8(4) .
C144 C145 S1 124.4(3) .
C146 C145 S1 116.8(3) .
C147 C146 C145 121.1(3) .
C146 C147 C142 120.1(3) .
C212 N211 N217 106.7(3) .
C212 N211 Mo2 132.3(3) .
N217 N211 Mo2 121.0(2) .
N211 C212 C214 109.5(4) .
N211 C212 C213 122.9(4) .
C214 C212 C213 127.6(4) .
C215 C214 C212 106.7(4) .
N217 C215 C214 107.6(4) .
N217 C215 C216 122.0(4) .
C214 C215 C216 130.4(4) .
C215 N217 N211 109.4(3) .
C215 N217 B2 130.3(3) .
N211 N217 B2 120.3(3) .
C222 N221 N227 107.4(3) .
C222 N221 Mo2 130.3(3) .
N227 N221 Mo2 121.5(2) .
N221 C222 C224 108.6(4) .
N221 C222 C223 122.9(4) .
C224 C222 C223 128.5(4) .
C225 C224 C222 107.1(4) .
N227 C225 C224 107.6(4) .
N227 C225 C226 122.3(4) .
C224 C225 C226 130.1(4) .
C225 N227 N221 109.2(3) .
C225 N227 B2 130.8(4) .
N221 N227 B2 120.0(3) .
C232 N231 N237 106.9(3) .
C232 N231 Mo2 132.4(3) .
N237 N231 Mo2 119.6(3) .
N231 C232 C234 109.2(4) .
N231 C232 C233 123.5(4) .
C234 C232 C233 127.2(4) .
C235 C234 C232 106.2(4) .
N237 C235 C234 108.3(4) .
N237 C235 C236 122.4(4) .
C234 C235 C236 129.2(4) .
C235 N237 N231 109.3(3) .
C235 N237 B2 130.6(4) .
N231 N237 B2 119.9(3) .
C242 O241 Mo2 132.5(3) .
O241 C242 C243 123.0(4) .
O241 C242 C247 118.0(4) .
C243 C242 C247 119.0(4) .
C244 C243 C242 119.9(4) .
C243 C244 C245 121.6(4) .
C244 C245 C246 118.6(4) .
C244 C245 S1 120.1(3) .
C246 C245 S1 121.2(3) .
C245 C246 C247 121.2(4) .
C246 C247 C242 119.7(4) .
Cl32 C31 Cl31 110.7(4) .
C3 C2 C1 92.5(28) .
C2 C1 C3 33.6(12) .
C2 C3 C1 53.9(19) .
C2 C3 C3 160.0(59) 2_465
C1 C3 C3 111.2(38) 2_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1' 1.810(14) .
Mo1 O1 1.83(2) .
Mo1 O141 1.945(3) .
Mo1 Cl1 2.165(6) .
Mo1 N131 2.187(3) .
Mo1 N111 2.220(3) .
Mo1 Cl1' 2.242(5) .
Mo1 N121 2.254(3) .
Mo2 O2 1.716(10) .
Mo2 O2' 1.825(13) .
Mo2 O241 1.947(3) .
Mo2 N221 2.180(3) .
Mo2 N211 2.209(3) .
Mo2 Cl2' 2.211(5) .
Mo2 N231 2.250(3) .
Mo2 Cl2 2.273(4) .
B1 N137 1.521(6) .
B1 N127 1.536(7) .
B1 N117 1.542(6) .
B2 N227 1.538(6) .
B2 N237 1.541(6) .
B2 N217 1.551(6) .
S1 C245 1.777(4) .
S1 C145 1.778(4) .
N111 C112 1.346(5) .
N111 N117 1.376(5) .
C112 C114 1.398(6) .
C112 C113 1.487(6) .
C114 C115 1.381(7) .
C115 N117 1.342(6) .
C115 C116 1.498(6) .
N121 C122 1.351(5) .
N121 N127 1.380(4) .
C122 C124 1.388(6) .
C122 C123 1.487(6) .
C124 C125 1.362(7) .
C125 N127 1.364(6) .
C125 C126 1.500(6) .
N131 C132 1.338(5) .
N131 N137 1.376(4) .
C132 C134 1.381(6) .
C132 C133 1.491(7) .
C134 C135 1.368(7) .
C135 N137 1.345(5) .
C135 C136 1.496(6) .
O141 C142 1.361(4) .
C142 C143 1.394(5) .
C142 C147 1.394(5) .
C143 C144 1.389(6) .
C144 C145 1.383(5) .
C145 C146 1.388(5) .
C146 C147 1.379(5) .
N211 C212 1.336(5) .
N211 N217 1.373(4) .
C212 C214 1.390(6) .
C212 C213 1.498(6) .
C214 C215 1.364(6) .
C215 N217 1.356(5) .
C215 C216 1.502(6) .
N221 C222 1.353(5) .
N221 N227 1.377(4) .
C222 C224 1.386(6) .
C222 C223 1.490(6) .
C224 C225 1.383(7) .
C225 N227 1.351(5) .
C225 C226 1.489(6) .
N231 C232 1.329(5) .
N231 N237 1.375(4) .
C232 C234 1.392(6) .
C232 C233 1.498(6) .
C234 C235 1.365(6) .
C235 N237 1.335(5) .
C235 C236 1.497(6) .
O241 C242 1.348(5) .
C242 C243 1.395(6) .
C242 C247 1.401(6) .
C243 C244 1.374(6) .
C244 C245 1.380(6) .
C245 C246 1.380(6) .
C246 C247 1.383(6) .
Cl32 C31 1.740(8) .
Cl31 C31 1.772(9) .
C2 C3 0.76(2) .
C2 C1 1.10(2) .
C1 C3 1.37(3) .
C3 C3 1.43(5) 2_465
