#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/11/7051190.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_7051190
loop_
_publ_author_name
'Thomas Devic'
'Josep N. Bertran'
'Benoît Domercq'
'Enric Canadell'
'Narcis Avarvari'
'Pascale Auban-Senzier'
'Marc Fourmigué'
_publ_section_title
;
 Cation radical salts of cyano(ethylenedithio)tetrathiafulvalene with
 halogenated anions: annihilation of the CN···Hal
 interaction and stabilisation of conducting, antiferromagnetic square
 or chain-type salts
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              1418
_journal_page_last               1424
_journal_paper_doi               10.1039/b104640n
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         '2(C9H5NS6), Mo6Cl8Br6, 4(C2H3N1)'
_chemical_formula_sum            'C13 H11 Br3 Cl4 Mo3 N3 S6'
_chemical_formula_weight         1070.96
_chemical_name_common            '(EDT-TTF-CN)2, Mo6Cl8Br6, (CH3CN)4'
_chemical_name_systematic
; 
Bis (3-cyano -3',4'-ethylenedithiotetrathiafulvalene), 
hexabromo-octa-mu3-chlorohexamolybdate (II), acetonitrile solvate    
;
_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                101.938(10)
_cell_angle_beta                 104.094(10)
_cell_angle_gamma                93.366(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9799(10)
_cell_length_b                   11.3713(10)
_cell_length_c                   13.3427(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.589
_cell_measurement_theta_min      4.773
_cell_volume                     1427.3(2)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        'XCAD4 [Harms, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       w--2q
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.1265
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6520
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.322
_exptl_absorpt_correction_T_max  0.514
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SHELXTL
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.798
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1705
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2044
_reflns_number_gt                2926
_reflns_number_total             5531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104640n.txt
_cod_data_source_block           tde18absm
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051190
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 0.41922(13) 0.12401(11) 0.44698(9) 0.0274(3) Uani 1 1 d . . .
Mo2 Mo 0.32765(13) -0.08826(11) 0.46504(9) 0.0272(3) Uani 1 1 d . . .
Mo3 Mo 0.47678(13) 0.06838(11) 0.63171(9) 0.0271(3) Uani 1 1 d . . .
Br1 Br 0.3081(2) 0.29814(16) 0.37426(14) 0.0509(5) Uani 1 1 d . . .
Br2 Br 0.08772(17) -0.21214(15) 0.42071(14) 0.0451(4) Uani 1 1 d . . .
Br3 Br 0.4388(2) 0.15790(16) 0.81377(12) 0.0486(5) Uani 1 1 d . . .
Cl1 Cl 0.2386(4) 0.0975(3) 0.5410(3) 0.0361(8) Uani 1 1 d . . .
Cl2 Cl 0.5671(4) 0.2662(3) 0.6088(3) 0.0365(9) Uani 1 1 d . . .
Cl3 Cl 0.6078(4) 0.1361(3) 0.3587(3) 0.0334(8) Uani 1 1 d . . .
Cl4 Cl 0.2815(4) -0.0325(3) 0.2920(3) 0.0365(8) Uani 1 1 d . . .
S1 S -0.2492(5) 0.4554(4) 0.9013(4) 0.0473(11) Uani 1 1 d . . .
S2 S -0.0664(5) 0.2781(4) 0.9699(3) 0.0460(10) Uani 1 1 d . . .
S3 S -0.0530(5) 0.5288(4) 0.7674(3) 0.0443(10) Uani 1 1 d . . .
S4 S 0.1412(5) 0.3629(4) 0.8349(3) 0.0426(10) Uani 1 1 d . . .
S5 S 0.0992(5) 0.6194(4) 0.6325(4) 0.0490(11) Uani 1 1 d . . .
S6 S 0.3364(5) 0.4204(4) 0.7171(4) 0.0554(12) Uani 1 1 d . . .
C1 C -0.2975(15) 0.3678(14) 0.9796(12) 0.035(3) Uani 1 1 d . . .
C2 C -0.2139(17) 0.2880(13) 1.0132(12) 0.037(4) Uani 1 1 d . . .
C3 C -0.0992(18) 0.3864(15) 0.8980(13) 0.047(4) Uani 1 1 d . . .
C4 C -0.0120(15) 0.4226(13) 0.8416(12) 0.034(3) Uani 1 1 d . . .
C5 C 0.0950(17) 0.5280(13) 0.7203(11) 0.035(4) Uani 1 1 d . . .
C6 C 0.1826(17) 0.4488(13) 0.7485(12) 0.042(4) Uani 1 1 d . . .
C7 C 0.226(2) 0.5549(17) 0.5720(15) 0.062(5) Uani 1 1 d . . .
H7A H 0.1869 0.4759 0.5271 0.074 Uiso 1 1 calc R . .
H7B H 0.2497 0.6056 0.5270 0.074 Uiso 1 1 calc R . .
C8 C 0.355(2) 0.5418(17) 0.6504(14) 0.058(5) Uani 1 1 d . . .
H8A H 0.3843 0.6173 0.7033 0.070 Uiso 1 1 calc R . .
H8B H 0.4281 0.5272 0.6143 0.070 Uiso 1 1 calc R . .
C9B C -0.262(4) 0.220(3) 1.076(3) 0.039(9) Uiso 0.44(2) 1 d P . .
N1B N -0.310(5) 0.145(3) 1.115(3) 0.061(10) Uiso 0.44(2) 1 d P . .
C9A C -0.401(3) 0.379(3) 1.011(2) 0.045(8) Uiso 0.56(2) 1 d P . .
N1A N -0.507(4) 0.405(3) 1.039(3) 0.077(10) Uiso 0.56(2) 1 d P . .
C12A C -0.657(5) 0.137(4) 1.085(4) 0.065(13) Uiso 0.56(2) 1 d P . .
C13A C -0.511(5) 0.139(4) 1.096(3) 0.083(13) Uiso 0.56(2) 1 d P . .
N3A N -0.393(6) 0.153(4) 1.126(3) 0.101(13) Uiso 0.56(2) 1 d P . .
C12B C -0.690(6) 0.105(5) 1.054(5) 0.067(17) Uiso 0.44(2) 1 d P . .
C13B C -0.631(4) 0.236(4) 1.071(3) 0.047(10) Uiso 0.44(2) 1 d P . .
N3B N -0.582(4) 0.341(3) 1.076(3) 0.060(11) Uiso 0.44(2) 1 d P . .
C10 C 0.072(2) 0.9588(19) 0.7260(16) 0.073(6) Uani 1 1 d . . .
H10A H 0.0778 0.8904 0.6721 0.110 Uiso 1 1 calc R . .
H10B H 0.1601 1.0076 0.7528 0.110 Uiso 1 1 calc R . .
H10C H 0.0025 1.0061 0.6962 0.110 Uiso 1 1 calc R . .
C11 C 0.036(2) 0.920(2) 0.8058(17) 0.077(7) Uani 1 1 d . . .
N2 N -0.003(2) 0.885(2) 0.8692(19) 0.113(8) 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'
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'
Br Br -0.2901 2.4595 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Mo1 Cl1 175.19(13) . . ?
Cl3 Mo1 Cl4 90.07(13) . . ?
Cl1 Mo1 Cl4 89.52(13) . . ?
Cl3 Mo1 Cl2 89.70(13) . . ?
Cl1 Mo1 Cl2 90.29(13) . . ?
Cl4 Mo1 Cl2 174.91(13) . . ?
Cl3 Mo1 Br1 92.23(10) . . ?
Cl1 Mo1 Br1 92.57(10) . . ?
Cl4 Mo1 Br1 93.07(10) . . ?
Cl2 Mo1 Br1 92.02(10) . . ?
Cl3 Mo1 Mo2 58.08(9) . 2_656 ?
Cl1 Mo1 Mo2 118.10(10) . 2_656 ?
Cl4 Mo1 Mo2 117.88(10) . 2_656 ?
Cl2 Mo1 Mo2 57.94(9) . 2_656 ?
Br1 Mo1 Mo2 134.65(7) . 2_656 ?
Cl3 Mo1 Mo3 118.17(10) . . ?
Cl1 Mo1 Mo3 58.02(9) . . ?
Cl4 Mo1 Mo3 117.67(10) . . ?
Cl2 Mo1 Mo3 58.19(9) . . ?
Br1 Mo1 Mo3 134.74(7) . . ?
Mo2 Mo1 Mo3 60.11(5) 2_656 . ?
Cl3 Mo1 Mo2 118.11(10) . . ?
Cl1 Mo1 Mo2 57.85(9) . . ?
Cl4 Mo1 Mo2 57.86(9) . . ?
Cl2 Mo1 Mo2 118.00(10) . . ?
Br1 Mo1 Mo2 135.44(7) . . ?
Mo2 Mo1 Mo2 89.91(5) 2_656 . ?
Mo3 Mo1 Mo2 59.83(5) . . ?
Cl3 Mo1 Mo3 58.07(9) . 2_656 ?
Cl1 Mo1 Mo3 117.89(10) . 2_656 ?
Cl4 Mo1 Mo3 58.08(9) . 2_656 ?
Cl2 Mo1 Mo3 117.76(10) . 2_656 ?
Br1 Mo1 Mo3 135.31(7) . 2_656 ?
Mo2 Mo1 Mo3 59.83(5) 2_656 2_656 ?
Mo3 Mo1 Mo3 89.94(5) . 2_656 ?
Mo2 Mo1 Mo3 60.06(5) . 2_656 ?
Cl1 Mo2 Cl4 90.08(13) . . ?
Cl1 Mo2 Cl3 90.09(13) . 2_656 ?
Cl4 Mo2 Cl3 175.56(14) . 2_656 ?
Cl1 Mo2 Cl2 175.98(14) . 2_656 ?
Cl4 Mo2 Cl2 89.47(13) . 2_656 ?
Cl3 Mo2 Cl2 90.05(13) 2_656 2_656 ?
Cl1 Mo2 Br2 91.88(11) . . ?
Cl4 Mo2 Br2 93.46(11) . . ?
Cl3 Mo2 Br2 90.97(10) 2_656 . ?
Cl2 Mo2 Br2 92.13(11) 2_656 . ?
Cl1 Mo2 Mo3 58.23(10) . . ?
Cl4 Mo2 Mo3 118.43(11) . . ?
Cl3 Mo2 Mo3 58.16(9) 2_656 . ?
Cl2 Mo2 Mo3 118.68(10) 2_656 . ?
Br2 Mo2 Mo3 133.77(7) . . ?
Cl1 Mo2 Mo1 118.35(10) . 2_656 ?
Cl4 Mo2 Mo1 118.17(11) . 2_656 ?
Cl3 Mo2 Mo1 58.03(9) 2_656 2_656 ?
Cl2 Mo2 Mo1 58.56(10) 2_656 2_656 ?
Br2 Mo2 Mo1 134.14(7) . 2_656 ?
Mo3 Mo2 Mo1 60.14(5) . 2_656 ?
Cl1 Mo2 Mo1 58.24(10) . . ?
Cl4 Mo2 Mo1 58.38(10) . . ?
Cl3 Mo2 Mo1 118.20(10) 2_656 . ?
Cl2 Mo2 Mo1 118.31(11) 2_656 . ?
Br2 Mo2 Mo1 135.74(7) . . ?
Mo3 Mo2 Mo1 60.06(5) . . ?
Mo1 Mo2 Mo1 90.10(5) 2_656 . ?
Cl1 Mo2 Mo3 118.22(11) . 2_656 ?
Cl4 Mo2 Mo3 58.22(10) . 2_656 ?
Cl3 Mo2 Mo3 117.97(10) 2_656 2_656 ?
Cl2 Mo2 Mo3 58.33(10) 2_656 2_656 ?
Br2 Mo2 Mo3 136.18(7) . 2_656 ?
Mo3 Mo2 Mo3 90.04(5) . 2_656 ?
Mo1 Mo2 Mo3 59.96(5) 2_656 2_656 ?
Mo1 Mo2 Mo3 59.99(5) . 2_656 ?
Cl3 Mo3 Cl1 89.93(13) 2_656 . ?
Cl3 Mo3 Cl4 90.13(13) 2_656 2_656 ?
Cl1 Mo3 Cl4 175.25(13) . 2_656 ?
Cl3 Mo3 Cl2 175.36(13) 2_656 . ?
Cl1 Mo3 Cl2 90.54(13) . . ?
Cl4 Mo3 Cl2 89.02(13) 2_656 . ?
Cl3 Mo3 Br3 90.76(10) 2_656 . ?
Cl1 Mo3 Br3 91.56(10) . . ?
Cl4 Mo3 Br3 93.19(10) 2_656 . ?
Cl2 Mo3 Br3 93.84(10) . . ?
Cl3 Mo3 Mo2 58.13(9) 2_656 . ?
Cl1 Mo3 Mo2 58.00(9) . . ?
Cl4 Mo3 Mo2 118.27(10) 2_656 . ?
Cl2 Mo3 Mo2 118.50(10) . . ?
Br3 Mo3 Mo2 133.26(7) . . ?
Cl3 Mo3 Mo1 118.21(10) 2_656 . ?
Cl1 Mo3 Mo1 58.19(9) . . ?
Cl4 Mo3 Mo1 117.80(10) 2_656 . ?
Cl2 Mo3 Mo1 58.43(9) . . ?
Br3 Mo3 Mo1 135.53(7) . . ?
Mo2 Mo3 Mo1 60.10(5) . . ?
Cl3 Mo3 Mo1 57.98(9) 2_656 2_656 ?
Cl1 Mo3 Mo1 118.01(10) . 2_656 ?
Cl4 Mo3 Mo1 58.26(9) 2_656 2_656 ?
Cl2 Mo3 Mo1 117.90(10) . 2_656 ?
Br3 Mo3 Mo1 134.37(7) . 2_656 ?
Mo2 Mo3 Mo1 60.03(5) . 2_656 ?
Mo1 Mo3 Mo1 90.05(5) . 2_656 ?
Cl3 Mo3 Mo2 117.92(10) 2_656 2_656 ?
Cl1 Mo3 Mo2 118.09(10) . 2_656 ?
Cl4 Mo3 Mo2 57.88(9) 2_656 2_656 ?
Cl2 Mo3 Mo2 57.95(9) . 2_656 ?
Br3 Mo3 Mo2 136.78(7) . 2_656 ?
Mo2 Mo3 Mo2 89.96(5) . 2_656 ?
Mo1 Mo3 Mo2 59.93(5) . 2_656 ?
Mo1 Mo3 Mo2 59.96(5) 2_656 2_656 ?
Mo2 Cl1 Mo3 63.77(9) . . ?
Mo2 Cl1 Mo1 63.90(9) . . ?
Mo3 Cl1 Mo1 63.79(10) . . ?
Mo2 Cl2 Mo3 63.72(9) 2_656 . ?
Mo2 Cl2 Mo1 63.50(9) 2_656 . ?
Mo3 Cl2 Mo1 63.38(9) . . ?
Mo1 Cl3 Mo2 63.89(9) . 2_656 ?
Mo1 Cl3 Mo3 63.95(10) . 2_656 ?
Mo2 Cl3 Mo3 63.71(10) 2_656 2_656 ?
Mo2 Cl4 Mo3 63.91(10) . 2_656 ?
Mo2 Cl4 Mo1 63.76(9) . . ?
Mo3 Cl4 Mo1 63.65(10) 2_656 . ?
C1 S1 C3 92.8(8) . . ?
C2 S2 C3 94.8(8) . . ?
C4 S3 C5 96.7(7) . . ?
C4 S4 C6 95.5(7) . . ?
C5 S5 C7 99.9(8) . . ?
C6 S6 C8 99.3(8) . . ?
C9A C1 C2 118(2) . . ?
C9A C1 S1 122.8(19) . . ?
C2 C1 S1 119.3(12) . . ?
C1 C2 C9B 115.2(19) . . ?
C1 C2 S2 116.3(12) . . ?
C9B C2 S2 128.4(18) . . ?
C4 C3 S2 123.6(13) . . ?
C4 C3 S1 119.7(12) . . ?
S2 C3 S1 116.7(11) . . ?
C3 C4 S3 121.5(12) . . ?
C3 C4 S4 123.7(11) . . ?
S3 C4 S4 114.7(8) . . ?
C6 C5 S5 128.7(13) . . ?
C6 C5 S3 116.1(11) . . ?
S5 C5 S3 114.8(8) . . ?
C5 C6 S6 129.7(13) . . ?
C5 C6 S4 116.8(12) . . ?
S6 C6 S4 113.4(10) . . ?
C8 C7 S5 112.9(13) . . ?
C7 C8 S6 114.0(14) . . ?
N1B C9B C2 169(4) . . ?
N1B C9B N3A 26(2) . . ?
C2 C9B N3A 155(3) . . ?
N3A N1B C9B 117(6) . . ?
N3A N1B C13A 16(4) . . ?
C9B N1B C13A 114(3) . . ?
C1 C9A N1A 171(4) . . ?
C9A N1A N3B 127(4) . . ?
C12B C12A C13B 119(10) . . ?
C12B C12A C13A 118(10) . . ?
C13B C12A C13A 80(4) . . ?
N3A C13A C12A 166(5) . . ?
N3A C13A C13B 132(5) . . ?
C12A C13A C13B 44(3) . . ?
N3A C13A C12B 175(5) . . ?
C12A C13A C12B 15(3) . . ?
C13B C13A C12B 53(3) . . ?
N3A C13A N1B 12(3) . . ?
C12A C13A N1B 179(4) . . ?
C13B C13A N1B 135(3) . . ?
C12B C13A N1B 166(3) . . ?
N1B N3A C13A 151(7) . . ?
N1B N3A C9B 37(4) . . ?
C13A N3A C9B 132(4) . . ?
C12A C12B C13B 44(9) . . ?
C12A C12B C13A 47(9) . . ?
C13B C12B C13A 62(3) . . ?
C12A C13B N3B 167(5) . . ?
C12A C13B C12B 17(3) . . ?
N3B C13B C12B 174(4) . . ?
C12A C13B C13A 56(3) . . ?
N3B C13B C13A 115(4) . . ?
C12B C13B C13A 65(3) . . ?
C13B N3B N1A 145(4) . . ?
N2 C11 C10 175(3) . . ?
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 Cl3 2.463(4) . ?
Mo1 Cl1 2.471(4) . ?
Mo1 Cl4 2.477(4) . ?
Mo1 Cl2 2.486(4) . ?
Mo1 Br1 2.573(2) . ?
Mo1 Mo2 2.6074(17) 2_656 ?
Mo1 Mo3 2.6083(17) . ?
Mo1 Mo2 2.6093(18) . ?
Mo1 Mo3 2.6102(17) 2_656 ?
Mo2 Cl1 2.460(4) . ?
Mo2 Cl4 2.463(4) . ?
Mo2 Cl3 2.465(4) 2_656 ?
Mo2 Cl2 2.469(4) 2_656 ?
Mo2 Br2 2.576(2) . ?
Mo2 Mo3 2.6022(17) . ?
Mo2 Mo1 2.6074(17) 2_656 ?
Mo2 Mo3 2.6120(18) 2_656 ?
Mo3 Cl3 2.466(4) 2_656 ?
Mo3 Cl1 2.466(4) . ?
Mo3 Cl4 2.472(4) 2_656 ?
Mo3 Cl2 2.479(4) . ?
Mo3 Br3 2.5594(19) . ?
Mo3 Mo1 2.6102(17) 2_656 ?
Mo3 Mo2 2.6121(18) 2_656 ?
Cl2 Mo2 2.469(4) 2_656 ?
Cl3 Mo2 2.465(4) 2_656 ?
Cl3 Mo3 2.466(4) 2_656 ?
Cl4 Mo3 2.472(4) 2_656 ?
S1 C1 1.713(15) . ?
S1 C3 1.736(18) . ?
S2 C2 1.709(16) . ?
S2 C3 1.712(17) . ?
S3 C4 1.721(13) . ?
S3 C5 1.740(16) . ?
S4 C4 1.723(15) . ?
S4 C6 1.762(16) . ?
S5 C5 1.727(13) . ?
S5 C7 1.777(19) . ?
S6 C6 1.718(16) . ?
S6 C8 1.814(18) . ?
C1 C9A 1.21(3) . ?
C1 C2 1.34(2) . ?
C2 C9B 1.40(4) . ?
C3 C4 1.38(2) . ?
C5 C6 1.34(2) . ?
C7 C8 1.48(2) . ?
C9B N1B 1.22(5) . ?
C9B N3A 1.80(6) . ?
N1B N3A 0.88(5) . ?
N1B C13A 1.96(6) . ?
C9A N1A 1.24(4) . ?
N1A N3B 1.27(4) . ?
C12A C12B 0.52(7) . ?
C12A C13B 1.20(5) . ?
C12A C13A 1.43(6) . ?
C13A N3A 1.14(6) . ?
C13A C13B 1.69(6) . ?
C13A C12B 1.73(8) . ?
C12B C13B 1.53(7) . ?
C13B N3B 1.24(5) . ?
C10 C11 1.35(3) . ?
C11 N2 1.14(3) . ?
