#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:39:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179121 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/83/4308306.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4308306
loop_
_publ_author_name
'Ba L. Tran'
'Carl J. Carrano'
_publ_section_title
;
Oxo-Molybdenum(VI,V,IV) Complexes of the Facially Coordinating
Tris(mercaptoimidazolyl)borate Ligand: Synthesis, Characterization, and
Oxygen Atom Transfer Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5429
_journal_page_last               5438
_journal_paper_doi               10.1021/ic7005259
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C26 H36 B2 Cl8 Mo2 N12 O5 S6'
_chemical_formula_weight         1286.13
_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-97
_cell_angle_alpha                106.45(2)
_cell_angle_beta                 98.33(2)
_cell_angle_gamma                94.53(2)
_cell_formula_units_Z            2
_cell_length_a                   9.433(4)
_cell_length_b                   14.547(5)
_cell_length_c                   21.325(8)
_cell_measurement_reflns_used    5452
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.29
_cell_measurement_theta_min      2.49
_cell_volume                     2754.6(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50492
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.8079
_exptl_absorpt_correction_T_min  0.7310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.779
_refine_diff_density_min         -2.362
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         12315
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1317P)²+23.1107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2622
_refine_ls_wR_factor_ref         0.2929
_reflns_number_gt                7763
_reflns_number_total             12315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7005259-file004.cif
_cod_data_source_block           ba4_1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2754.7(18)
_cod_database_code               4308306
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.79761(8) 0.31178(6) 0.12148(4) 0.0404(2) Uani 1 1 d . . .
Cl1 Cl 0.8915(3) 0.4020(2) 0.05559(13) 0.0520(6) Uani 1 1 d . . .
Cl2 Cl 0.8896(3) 0.1672(2) 0.06724(13) 0.0527(6) Uani 1 1 d . . .
O1 O 0.9351(7) 0.3523(5) 0.1920(3) 0.0471(16) Uani 1 1 d . . .
N1 N 0.5677(9) 0.4705(6) 0.2648(4) 0.0466(19) Uani 1 1 d . . .
N2 N 0.4159(8) 0.3666(5) 0.1844(3) 0.0364(16) Uani 1 1 d . . .
N3 N 0.4322(9) 0.3483(6) -0.0306(4) 0.0447(19) Uani 1 1 d . . .
N4 N 0.3563(7) 0.3224(5) 0.0564(3) 0.0351(16) Uani 1 1 d . . .
N5 N 0.4939(8) 0.0630(5) 0.1078(4) 0.0366(16) Uani 1 1 d . . .
N6 N 0.3778(7) 0.1882(5) 0.1126(3) 0.0356(16) Uani 1 1 d . . .
S1 S 0.6497(2) 0.44725(16) 0.14403(11) 0.0358(5) Uani 1 1 d . . .
S2 S 0.5874(2) 0.22478(17) 0.01698(10) 0.0364(5) Uani 1 1 d . . .
S3 S 0.6596(2) 0.22763(17) 0.18573(10) 0.0360(5) Uani 1 1 d . . .
C1 C 0.6970(14) 0.5407(10) 0.3004(5) 0.071(4) Uani 1 1 d . . .
H1B H 0.7552 0.5509 0.2690 0.106 Uiso 1 1 calc R . .
H1C H 0.7523 0.5156 0.3318 0.106 Uiso 1 1 calc R . .
H1D H 0.6672 0.6009 0.3233 0.106 Uiso 1 1 calc R . .
C2 C 0.4598(13) 0.4374(9) 0.2927(6) 0.059(3) Uani 1 1 d . . .
H2B H 0.4538 0.4559 0.3377 0.070 Uiso 1 1 calc R . .
C3 C 0.3654(12) 0.3744(8) 0.2444(5) 0.049(2) Uani 1 1 d . . .
H3A H 0.2812 0.3414 0.2493 0.058 Uiso 1 1 calc R . .
C4 C 0.5397(9) 0.4259(6) 0.1991(4) 0.0359(19) Uani 1 1 d . . .
C5 C 0.5153(13) 0.3437(10) -0.0836(5) 0.059(3) Uani 1 1 d . . .
H5A H 0.5888 0.3024 -0.0806 0.089 Uiso 1 1 calc R . .
H5B H 0.5595 0.4074 -0.0795 0.089 Uiso 1 1 calc R . .
H5C H 0.4523 0.3183 -0.1258 0.089 Uiso 1 1 calc R . .
C6 C 0.3166(12) 0.4014(9) -0.0190(5) 0.056(3) Uani 1 1 d . . .
H6A H 0.2785 0.4401 -0.0436 0.067 Uiso 1 1 calc R . .
C7 C 0.2705(10) 0.3859(7) 0.0346(5) 0.045(2) Uani 1 1 d . . .
H7A H 0.1951 0.4127 0.0539 0.054 Uiso 1 1 calc R . .
C8 C 0.4537(9) 0.2994(7) 0.0155(4) 0.0362(19) Uani 1 1 d . . .
C9 C 0.6092(12) 0.0017(8) 0.1174(5) 0.053(3) Uani 1 1 d . . .
H9A H 0.6937 0.0417 0.1453 0.080 Uiso 1 1 calc R . .
H9B H 0.6325 -0.0313 0.0750 0.080 Uiso 1 1 calc R . .
H9C H 0.5759 -0.0448 0.1379 0.080 Uiso 1 1 calc R . .
C10 C 0.3556(10) 0.0289(7) 0.0699(5) 0.043(2) Uani 1 1 d . . .
H10A H 0.3190 -0.0349 0.0467 0.051 Uiso 1 1 calc R . .
C11 C 0.2865(9) 0.1074(7) 0.0738(4) 0.040(2) Uani 1 1 d . . .
H11A H 0.1922 0.1070 0.0536 0.047 Uiso 1 1 calc R . .
C12 C 0.5053(9) 0.1596(7) 0.1329(4) 0.0353(19) Uani 1 1 d . . .
B1 B 0.3324(11) 0.2931(8) 0.1174(5) 0.038(2) Uani 1 1 d . . .
HB1 H 0.2290 0.2903 0.1191 0.045 Uiso 1 1 calc R . .
Mo2 Mo 1.27046(9) 0.21308(7) 0.49644(4) 0.0458(3) Uani 1 1 d . . .
Cl3 Cl 1.4798(3) 0.3296(2) 0.55038(13) 0.0555(7) Uani 1 1 d . . .
Cl4 Cl 1.4117(3) 0.0875(2) 0.47356(17) 0.0648(8) Uani 1 1 d . . .
O2 O 1.2117(7) 0.2006(5) 0.5743(4) 0.0536(18) Uani 1 1 d . . .
N7 N 0.8228(8) 0.1314(7) 0.4373(5) 0.053(2) Uani 1 1 d . . .
N8 N 0.8939(7) 0.2116(5) 0.3723(4) 0.0372(16) Uani 1 1 d . . .
N9 N 1.2736(8) 0.1330(6) 0.2753(4) 0.0406(17) Uani 1 1 d . . .
N10 N 1.0906(8) 0.2105(5) 0.3008(3) 0.0363(16) Uani 1 1 d . . .
N11 N 1.1900(8) 0.4862(6) 0.4631(4) 0.0426(18) Uani 1 1 d . . .
N12 N 1.0548(7) 0.3698(5) 0.3835(3) 0.0332(15) Uani 1 1 d . . .
S4 S 1.0908(2) 0.09498(17) 0.41073(13) 0.0409(5) Uani 1 1 d . . .
S5 S 1.3460(2) 0.27008(16) 0.39557(10) 0.0322(5) Uani 1 1 d . . .
S6 S 1.0993(2) 0.34011(18) 0.50890(11) 0.0379(5) Uani 1 1 d . . .
C13 C 0.8251(15) 0.0705(13) 0.4811(9) 0.100(6) Uani 1 1 d . . .
H14A H 0.9154 0.0444 0.4837 0.150 Uiso 1 1 calc R . .
H14B H 0.7472 0.0186 0.4638 0.150 Uiso 1 1 calc R . .
H14C H 0.8142 0.1083 0.5246 0.150 Uiso 1 1 calc R . .
C14 C 0.7099(10) 0.1821(8) 0.4202(6) 0.057(3) Uani 1 1 d . . .
H15A H 0.6207 0.1815 0.4339 0.068 Uiso 1 1 calc R . .
C15 C 0.7537(9) 0.2307(7) 0.3811(5) 0.045(2) Uani 1 1 d . . .
H16A H 0.7004 0.2707 0.3626 0.054 Uiso 1 1 calc R . .
C16 C 0.9347(9) 0.1497(6) 0.4067(5) 0.037(2) Uani 1 1 d . . .
C17 C 1.4171(11) 0.0986(9) 0.2789(5) 0.054(3) Uani 1 1 d . . .
H18A H 1.4782 0.1360 0.3197 0.081 Uiso 1 1 calc R . .
H18B H 1.4596 0.1057 0.2420 0.081 Uiso 1 1 calc R . .
H18C H 1.4065 0.0318 0.2773 0.081 Uiso 1 1 calc R . .
C18 C 1.1565(12) 0.0940(8) 0.2220(5) 0.055(3) Uani 1 1 d . . .
H19A H 1.1563 0.0446 0.1831 0.066 Uiso 1 1 calc R . .
C19 C 1.0466(11) 0.1427(7) 0.2389(5) 0.048(2) Uani 1 1 d . . .
H20A H 0.9551 0.1327 0.2132 0.057 Uiso 1 1 calc R . .
C21 C 1.2327(9) 0.2022(7) 0.3237(4) 0.0344(19) Uani 1 1 d . . .
C22 C 1.2744(13) 0.5429(8) 0.5282(6) 0.063(3) Uani 1 1 d . . .
H22A H 1.2657 0.5081 0.5598 0.095 Uiso 1 1 calc R . .
H22B H 1.2384 0.6039 0.5428 0.095 Uiso 1 1 calc R . .
H22C H 1.3741 0.5537 0.5244 0.095 Uiso 1 1 calc R . .
C23 C 1.1761(11) 0.5137(7) 0.4060(5) 0.048(2) Uani 1 1 d . . .
H23A H 1.2165 0.5718 0.4022 0.058 Uiso 1 1 calc R . .
C24 C 1.0950(10) 0.4428(7) 0.3574(5) 0.042(2) Uani 1 1 d . . .
H24A H 1.0696 0.4424 0.3135 0.050 Uiso 1 1 calc R . .
C25 C 1.1158(9) 0.3990(7) 0.4495(4) 0.0371(19) Uani 1 1 d . . .
B2 B 0.9792(10) 0.2689(7) 0.3361(5) 0.033(2) Uani 1 1 d . . .
HB2 H 0.9095 0.2814 0.3016 0.039 Uiso 1 1 calc R . .
C26 C 1.0361(14) -0.2057(12) 0.0838(7) 0.103(6) Uani 1 1 d D . .
H26A H 1.0662 -0.2239 0.0408 0.124 Uiso 1 1 calc R . .
H26B H 0.9792 -0.2617 0.0878 0.124 Uiso 1 1 calc R . .
Cl6 Cl 1.1877(6) -0.1736(4) 0.1455(3) 0.1131(15) Uani 1 1 d D . .
Cl5 Cl 0.9297(7) -0.1137(6) 0.0876(3) 0.181(4) Uani 1 1 d D . .
C27 C 0.868(2) -0.1281(12) 0.2734(12) 0.181(12) Uani 1 1 d D . .
H27A H 0.8953 -0.1388 0.3162 0.217 Uiso 1 1 calc R . .
H27B H 0.9546 -0.1011 0.2621 0.217 Uiso 1 1 calc R . .
Cl7 Cl 0.7502(12) -0.0429(7) 0.2826(4) 0.217(4) Uani 1 1 d D . .
Cl8 Cl 0.8086(12) -0.2387(9) 0.2154(5) 0.265(6) Uani 1 1 d D . .
O5 O 1.2671(14) -0.1130(7) 0.3235(6) 0.100(3) Uani 1 1 d . . .
O4 O 1.063(2) 0.6459(17) 0.2977(12) 0.230(12) Uani 1 1 d . . .
O6 O 0.718(3) 0.4034(17) -0.2082(11) 0.282(17) Uani 1 1 d . . .
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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 Cl1 98.5(2) . . ?
O1 Mo1 Cl2 97.7(2) . . ?
Cl1 Mo1 Cl2 93.92(10) . . ?
O1 Mo1 S1 100.1(2) . . ?
Cl1 Mo1 S1 80.86(9) . . ?
Cl2 Mo1 S1 162.01(9) . . ?
O1 Mo1 S3 88.0(2) . . ?
Cl1 Mo1 S3 170.30(8) . . ?
Cl2 Mo1 S3 92.38(10) . . ?
S1 Mo1 S3 90.92(8) . . ?
O1 Mo1 S2 171.7(2) . . ?
Cl1 Mo1 S2 88.08(9) . . ?
Cl2 Mo1 S2 76.66(8) . . ?
S1 Mo1 S2 85.92(8) . . ?
S3 Mo1 S2 86.19(8) . . ?
C4 N1 C2 108.4(9) . . ?
C4 N1 C1 125.0(8) . . ?
C2 N1 C1 126.6(9) . . ?
C4 N2 C3 107.1(8) . . ?
C4 N2 B1 132.2(7) . . ?
C3 N2 B1 120.6(8) . . ?
C8 N3 C6 108.9(8) . . ?
C8 N3 C5 125.1(8) . . ?
C6 N3 C5 126.0(8) . . ?
C8 N4 C7 108.2(8) . . ?
C8 N4 B1 131.3(7) . . ?
C7 N4 B1 120.5(8) . . ?
C12 N5 C10 108.9(7) . . ?
C12 N5 C9 125.9(7) . . ?
C10 N5 C9 125.2(8) . . ?
C12 N6 C11 108.0(7) . . ?
C12 N6 B1 131.4(7) . . ?
C11 N6 B1 119.9(7) . . ?
C4 S1 Mo1 106.4(3) . . ?
C8 S2 Mo1 108.8(3) . . ?
C12 S3 Mo1 108.6(3) . . ?
C3 C2 N1 108.0(9) . . ?
C2 C3 N2 107.6(9) . . ?
N2 C4 N1 108.8(8) . . ?
N2 C4 S1 127.5(7) . . ?
N1 C4 S1 123.7(7) . . ?
C7 C6 N3 107.1(8) . . ?
C6 C7 N4 108.2(8) . . ?
N4 C8 N3 107.7(7) . . ?
N4 C8 S2 129.7(7) . . ?
N3 C8 S2 122.6(7) . . ?
C11 C10 N5 106.0(8) . . ?
C10 C11 N6 109.1(8) . . ?
N5 C12 N6 108.0(7) . . ?
N5 C12 S3 122.3(6) . . ?
N6 C12 S3 129.6(7) . . ?
N4 B1 N2 113.4(8) . . ?
N4 B1 N6 111.1(7) . . ?
N2 B1 N6 108.8(7) . . ?
O2 Mo2 Cl4 100.6(2) . . ?
O2 Mo2 Cl3 96.5(2) . . ?
Cl4 Mo2 Cl3 91.76(11) . . ?
O2 Mo2 S4 101.4(2) . . ?
Cl4 Mo2 S4 82.38(10) . . ?
Cl3 Mo2 S4 161.93(9) . . ?
O2 Mo2 S6 82.6(2) . . ?
Cl4 Mo2 S6 173.60(10) . . ?
Cl3 Mo2 S6 93.38(10) . . ?
S4 Mo2 S6 91.58(8) . . ?
O2 Mo2 S5 167.9(2) . . ?
Cl4 Mo2 S5 90.30(9) . . ?
Cl3 Mo2 S5 77.73(8) . . ?
S4 Mo2 S5 85.20(8) . . ?
S6 Mo2 S5 87.08(8) . . ?
C16 N7 C14 108.6(8) . . ?
C16 N7 C13 124.4(9) . . ?
C14 N7 C13 127.1(9) . . ?
C16 N8 C15 108.5(8) . . ?
C16 N8 B2 131.5(7) . . ?
C15 N8 B2 119.5(8) . . ?
C21 N9 C18 110.2(8) . . ?
C21 N9 C17 125.0(8) . . ?
C18 N9 C17 124.7(8) . . ?
C21 N10 C19 108.3(8) . . ?
C21 N10 B2 131.0(7) . . ?
C19 N10 B2 120.1(7) . . ?
C25 N11 C23 108.6(8) . . ?
C25 N11 C22 125.5(9) . . ?
C23 N11 C22 125.9(9) . . ?
C25 N12 C24 107.1(7) . . ?
C25 N12 B2 131.6(8) . . ?
C24 N12 B2 120.2(7) . . ?
C16 S4 Mo2 105.7(3) . . ?
C21 S5 Mo2 108.0(3) . . ?
C25 S6 Mo2 108.3(3) . . ?
C15 C14 N7 107.6(8) . . ?
C14 C15 N8 108.4(9) . . ?
N8 C16 N7 107.0(7) . . ?
N8 C16 S4 129.7(7) . . ?
N7 C16 S4 123.2(7) . . ?
C19 C18 N9 106.0(9) . . ?
C18 C19 N10 109.3(9) . . ?
N9 C21 N10 106.2(7) . . ?
N9 C21 S5 124.4(6) . . ?
N10 C21 S5 129.2(7) . . ?
C24 C23 N11 108.2(9) . . ?
C23 C24 N12 108.1(9) . . ?
N11 C25 N12 107.9(8) . . ?
N11 C25 S6 123.3(7) . . ?
N12 C25 S6 128.7(7) . . ?
N8 B2 N10 112.1(7) . . ?
N8 B2 N12 112.3(7) . . ?
N10 B2 N12 110.5(7) . . ?
Cl5 C26 Cl6 112.7(8) . . ?
Cl7 C27 Cl8 117.4(13) . . ?
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 1.761(6) . ?
Mo1 Cl1 2.388(3) . ?
Mo1 Cl2 2.390(3) . ?
Mo1 S1 2.481(2) . ?
Mo1 S3 2.507(2) . ?
Mo1 S2 2.688(2) . ?
N1 C4 1.343(11) . ?
N1 C2 1.372(13) . ?
N1 C1 1.485(14) . ?
N2 C4 1.337(12) . ?
N2 C3 1.407(11) . ?
N2 B1 1.576(12) . ?
N3 C8 1.369(12) . ?
N3 C6 1.396(13) . ?
N3 C5 1.456(13) . ?
N4 C8 1.354(11) . ?
N4 C7 1.405(11) . ?
N4 B1 1.520(13) . ?
N5 C12 1.344(12) . ?
N5 C10 1.403(11) . ?
N5 C9 1.486(12) . ?
N6 C12 1.357(11) . ?
N6 C11 1.374(12) . ?
N6 B1 1.596(13) . ?
S1 C4 1.750(9) . ?
S2 C8 1.731(9) . ?
S3 C12 1.741(9) . ?
C2 C3 1.329(16) . ?
C6 C7 1.349(15) . ?
C10 C11 1.348(14) . ?
Mo2 O2 1.875(7) . ?
Mo2 Cl4 2.327(3) . ?
Mo2 Cl3 2.409(3) . ?
Mo2 S4 2.455(3) . ?
Mo2 S6 2.532(3) . ?
Mo2 S5 2.680(2) . ?
N7 C16 1.366(12) . ?
N7 C14 1.404(13) . ?
N7 C13 1.457(15) . ?
N8 C16 1.359(11) . ?
N8 C15 1.401(11) . ?
N8 B2 1.543(12) . ?
N9 C21 1.346(12) . ?
N9 C18 1.416(13) . ?
N9 C17 1.479(12) . ?
N10 C21 1.386(11) . ?
N10 C19 1.389(12) . ?
N10 B2 1.549(12) . ?
N11 C25 1.333(12) . ?
N11 C23 1.376(13) . ?
N11 C22 1.473(13) . ?
N12 C25 1.371(11) . ?
N12 C24 1.383(12) . ?
N12 B2 1.571(12) . ?
S4 C16 1.731(9) . ?
S5 C21 1.723(9) . ?
S6 C25 1.737(9) . ?
C14 C15 1.324(15) . ?
C18 C19 1.336(15) . ?
C23 C24 1.327(14) . ?
C26 Cl5 1.727(11) . ?
C26 Cl6 1.730(11) . ?
C27 Cl7 1.718(12) . ?
C27 Cl8 1.722(12) . ?
