#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/11/7051189.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_7051189
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), Mo6Br14, 4(C2H3N1)'
_chemical_formula_sum            'C26 H22 Br14 Mo6 N6 S12'
_chemical_formula_weight         2497.60
_chemical_name_common            '(EDT-TTF-CN)2, Mo6Br14, (CH3CN)4'
_chemical_name_systematic
; 
Bis (3-cyano -3',4'-ethylenedithiotetrathiafulvalene), 
hexabromo-octa-mu3-bromohexamolybdate (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                102.05(3)
_cell_angle_beta                 103.82(3)
_cell_angle_gamma                93.63(3)
_cell_formula_units_Z            1
_cell_length_a                   10.191(2)
_cell_length_b                   11.443(2)
_cell_length_c                   13.372(3)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.3
_cell_volume                     1470.3(6)
_computing_cell_refinement       'CELL, Stoe-IPDS'
_computing_data_collection       'EXPOSE, Stoe-IPDS'
_computing_data_reduction        'INTEGRATE, Stoe-IPDS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       'rotation, phi incr. 1.5'
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17757
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    11.210
_exptl_absorpt_correction_T_max  0.6212
_exptl_absorpt_correction_T_min  0.1169
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, Stoe-IPDS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.2118
_exptl_crystal_size_min          0.0424
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.709
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         6538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.709
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0170P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                3838
_reflns_number_total             6538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104640n.txt
_cod_data_source_block           tde5absm
_cod_original_cell_volume        1470.2(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051189
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 0.07834(4) 0.87576(4) 0.05470(3) 0.02504(10) Uani 1 1 d . . .
Mo2 Mo -0.02433(4) 1.07090(4) 0.13197(3) 0.02479(10) Uani 1 1 d . . .
Mo3 Mo 0.17112(4) 1.08812(4) 0.03509(3) 0.02474(10) Uani 1 1 d . . .
Br1 Br 0.18557(7) 0.70103(6) 0.12915(5) 0.05034(16) Uani 1 1 d . . .
Br2 Br -0.06331(7) 1.16363(6) 0.31421(4) 0.04553(15) Uani 1 1 d . . .
Br3 Br 0.40866(6) 1.21219(5) 0.07992(4) 0.04187(14) Uani 1 1 d . . .
Br4 Br 0.22209(5) 1.03616(5) 0.22024(4) 0.03639(13) Uani 1 1 d . . .
Br5 Br 0.26979(5) 0.89539(5) -0.04071(4) 0.03372(12) Uani 1 1 d . . .
Br6 Br -0.07104(5) 0.71992(5) -0.11222(4) 0.03413(13) Uani 1 1 d . . .
Br7 Br -0.11411(6) 0.86127(5) 0.14982(4) 0.03578(13) Uani 1 1 d . . .
S1 S -0.57223(17) 1.28051(14) 0.46915(11) 0.0468(4) Uani 1 1 d . . .
S2 S -0.74753(16) 1.45933(15) 0.40218(11) 0.0469(4) Uani 1 1 d . . .
S3 S -0.36756(15) 1.36421(13) 0.33411(10) 0.0414(3) Uani 1 1 d . . .
S4 S -0.55443(15) 1.53120(14) 0.26825(11) 0.0437(4) Uani 1 1 d . . .
S5 S -0.17242(18) 1.42074(15) 0.21707(13) 0.0549(4) Uani 1 1 d . . .
S6 S -0.40287(17) 1.62056(14) 0.13353(12) 0.0496(4) Uani 1 1 d . . .
C1 C -0.7214(7) 1.2926(6) 0.5117(4) 0.0495(16) Uani 1 1 d . . .
C2 C -0.8006(7) 1.3741(6) 0.4810(4) 0.0478(15) Uani 1 1 d . . .
C3 C -0.6012(6) 1.3913(5) 0.3985(4) 0.0411(14) Uani 1 1 d . . .
C4 C -0.5154(6) 1.4241(5) 0.3405(4) 0.0408(14) Uani 1 1 d . . .
C5 C -0.3221(6) 1.4500(5) 0.2510(4) 0.0370(13) Uani 1 1 d . . .
C6 C -0.4115(6) 1.5276(5) 0.2200(4) 0.0395(13) Uani 1 1 d . . .
C7 C -0.1498(7) 1.5386(6) 0.1485(5) 0.0562(17) Uani 1 1 d . . .
H7A H -0.1172 1.6143 0.2001 0.067 Uiso 1 1 calc R . .
H7B H -0.0812 1.5203 0.1102 0.067 Uiso 1 1 calc R . .
C8 C -0.2809(6) 1.5523(6) 0.0715(4) 0.0527(17) Uani 1 1 d . . .
H8A H -0.3216 1.4734 0.0284 0.063 Uiso 1 1 calc R . .
H8B H -0.2591 1.6005 0.0246 0.063 Uiso 1 1 calc R . .
C9A C -0.7701(12) 1.2155(11) 0.5694(8) 0.051(3) Uani 0.550(7) 1 d P . .
N1A N -0.8167(14) 1.1494(10) 0.6131(8) 0.071(4) Uani 0.550(7) 1 d P . .
C9B C -0.9088(13) 1.3920(12) 0.5116(9) 0.038(3) Uani 0.450(7) 1 d P . .
N1B N -1.0005(15) 1.4158(12) 0.5420(9) 0.064(4) Uani 0.450(7) 1 d P . .
C10 C 0.5718(8) 0.9666(8) 0.2295(6) 0.083(2) Uani 1 1 d . . .
H10A H 0.5195 1.0310 0.2155 0.124 Uiso 1 1 calc R . .
H10B H 0.5548 0.9039 0.1662 0.124 Uiso 1 1 calc R . .
H10C H 0.6669 0.9964 0.2522 0.124 Uiso 1 1 calc R . .
C11 C 0.5327(9) 0.9189(8) 0.3122(7) 0.081(2) Uani 1 1 d . . .
N2 N 0.5003(9) 0.8834(10) 0.3741(7) 0.144(4) Uani 1 1 d . . .
C12A C -1.164(2) 1.1093(18) 0.5587(14) 0.077(6) Uiso 0.550(7) 1 d P . .
C13A C -1.1216(14) 1.2421(13) 0.5738(9) 0.063(4) Uiso 0.550(7) 1 d P . .
N3A N -1.0772(13) 1.3397(13) 0.5756(9) 0.083(4) Uiso 0.550(7) 1 d P . .
C12B C -1.180(2) 1.147(2) 0.5754(17) 0.077(7) Uiso 0.450(7) 1 d P . .
C13B C -1.035(3) 1.1405(19) 0.5886(15) 0.091(6) Uiso 0.450(7) 1 d P . .
N3B N -0.920(3) 1.1510(17) 0.6092(13) 0.099(6) Uiso 0.450(7) 1 d P . .
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'
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
Br7 Mo1 Br5 178.65(3) . . ?
Br7 Mo1 Br1 90.70(3) . . ?
Br5 Mo1 Br1 90.56(3) . . ?
Br7 Mo1 Br4 89.47(3) . . ?
Br5 Mo1 Br4 90.01(3) . . ?
Br1 Mo1 Br4 91.60(3) . . ?
Br7 Mo1 Br6 89.85(3) . . ?
Br5 Mo1 Br6 90.63(3) . . ?
Br1 Mo1 Br6 90.05(3) . . ?
Br4 Mo1 Br6 178.22(3) . . ?
Br7 Mo1 Mo2 119.64(3) . 2_575 ?
Br5 Mo1 Mo2 59.62(3) . 2_575 ?
Br1 Mo1 Mo2 134.56(3) . 2_575 ?
Br4 Mo1 Mo2 119.29(3) . 2_575 ?
Br6 Mo1 Mo2 59.74(3) . 2_575 ?
Br7 Mo1 Mo3 59.50(2) . 2_575 ?
Br5 Mo1 Mo3 119.76(3) . 2_575 ?
Br1 Mo1 Mo3 134.60(3) . 2_575 ?
Br4 Mo1 Mo3 118.92(4) . 2_575 ?
Br6 Mo1 Mo3 59.35(3) . 2_575 ?
Mo2 Mo1 Mo3 60.14(3) 2_575 2_575 ?
Br7 Mo1 Mo3 119.24(3) . . ?
Br5 Mo1 Mo3 59.45(3) . . ?
Br1 Mo1 Mo3 135.61(3) . . ?
Br4 Mo1 Mo3 59.51(3) . . ?
Br6 Mo1 Mo3 119.52(3) . . ?
Mo2 Mo1 Mo3 59.79(3) 2_575 . ?
Mo3 Mo1 Mo3 89.79(3) 2_575 . ?
Br7 Mo1 Mo2 59.27(3) . . ?
Br5 Mo1 Mo2 119.42(3) . . ?
Br1 Mo1 Mo2 135.62(3) . . ?
Br4 Mo1 Mo2 59.28(3) . . ?
Br6 Mo1 Mo2 118.99(3) . . ?
Mo2 Mo1 Mo2 89.82(3) 2_575 . ?
Mo3 Mo1 Mo2 59.64(3) 2_575 . ?
Mo3 Mo1 Mo2 59.97(2) . . ?
Br2 Mo2 Br7 88.94(4) . . ?
Br2 Mo2 Br5 89.82(4) . 2_575 ?
Br7 Mo2 Br5 90.34(4) . 2_575 ?
Br2 Mo2 Br4 91.11(4) . . ?
Br7 Mo2 Br4 89.81(4) . . ?
Br5 Mo2 Br4 179.06(3) 2_575 . ?
Br2 Mo2 Br6 92.08(4) . 2_575 ?
Br7 Mo2 Br6 178.60(3) . 2_575 ?
Br5 Mo2 Br6 90.62(4) 2_575 2_575 ?
Br4 Mo2 Br6 89.21(4) . 2_575 ?
Br2 Mo2 Mo3 133.27(3) . 2_575 ?
Br7 Mo2 Mo3 59.68(3) . 2_575 ?
Br5 Mo2 Mo3 59.55(3) 2_575 2_575 ?
Br4 Mo2 Mo3 119.79(4) . 2_575 ?
Br6 Mo2 Mo3 120.06(3) 2_575 2_575 ?
Br2 Mo2 Mo1 135.43(3) . 2_575 ?
Br7 Mo2 Mo1 119.89(4) . 2_575 ?
Br5 Mo2 Mo1 59.49(3) 2_575 2_575 ?
Br4 Mo2 Mo1 119.66(3) . 2_575 ?
Br6 Mo2 Mo1 59.85(3) 2_575 2_575 ?
Mo3 Mo2 Mo1 60.22(3) 2_575 2_575 ?
Br2 Mo2 Mo3 136.75(3) . . ?
Br7 Mo2 Mo3 119.27(3) . . ?
Br5 Mo2 Mo3 119.51(3) 2_575 . ?
Br4 Mo2 Mo3 59.63(2) . . ?
Br6 Mo2 Mo3 59.35(3) 2_575 . ?
Mo3 Mo2 Mo3 89.97(3) 2_575 . ?
Mo1 Mo2 Mo3 60.03(3) 2_575 . ?
Br2 Mo2 Mo1 134.35(3) . . ?
Br7 Mo2 Mo1 59.39(2) . . ?
Br5 Mo2 Mo1 119.59(4) 2_575 . ?
Br4 Mo2 Mo1 59.75(4) . . ?
Br6 Mo2 Mo1 119.23(3) 2_575 . ?
Mo3 Mo2 Mo1 60.04(3) 2_575 . ?
Mo1 Mo2 Mo1 90.18(3) 2_575 . ?
Mo3 Mo2 Mo1 59.89(3) . . ?
Br5 Mo3 Br7 90.31(3) . 2_575 ?
Br5 Mo3 Br3 90.33(4) . . ?
Br7 Mo3 Br3 89.41(4) 2_575 . ?
Br5 Mo3 Br6 179.40(3) . 2_575 ?
Br7 Mo3 Br6 90.15(3) 2_575 2_575 ?
Br3 Mo3 Br6 90.07(4) . 2_575 ?
Br5 Mo3 Br4 90.17(3) . . ?
Br7 Mo3 Br4 178.62(3) 2_575 . ?
Br3 Mo3 Br4 91.89(4) . . ?
Br6 Mo3 Br4 89.37(3) 2_575 . ?
Br5 Mo3 Mo2 59.69(3) . 2_575 ?
Br7 Mo3 Mo2 59.47(3) 2_575 2_575 ?
Br3 Mo3 Mo2 133.92(3) . 2_575 ?
Br6 Mo3 Mo2 120.26(3) 2_575 2_575 ?
Br4 Mo3 Mo2 119.75(3) . 2_575 ?
Br5 Mo3 Mo1 120.01(4) . 2_575 ?
Br7 Mo3 Mo1 59.42(3) 2_575 2_575 ?
Br3 Mo3 Mo1 133.98(3) . 2_575 ?
Br6 Mo3 Mo1 59.94(3) 2_575 2_575 ?
Br4 Mo3 Mo1 119.25(3) . 2_575 ?
Mo2 Mo3 Mo1 60.32(3) 2_575 2_575 ?
Br5 Mo3 Mo1 59.46(2) . . ?
Br7 Mo3 Mo1 119.46(4) 2_575 . ?
Br3 Mo3 Mo1 135.79(3) . . ?
Br6 Mo3 Mo1 119.96(3) 2_575 . ?
Br4 Mo3 Mo1 59.76(3) . . ?
Mo2 Mo3 Mo1 59.99(3) 2_575 . ?
Mo1 Mo3 Mo1 90.21(4) 2_575 . ?
Br5 Mo3 Mo2 119.60(3) . . ?
Br7 Mo3 Mo2 119.24(3) 2_575 . ?
Br3 Mo3 Mo2 136.03(3) . . ?
Br6 Mo3 Mo2 59.82(3) 2_575 . ?
Br4 Mo3 Mo2 59.42(3) . . ?
Mo2 Mo3 Mo2 90.03(3) 2_575 . ?
Mo1 Mo3 Mo2 59.83(2) 2_575 . ?
Mo1 Mo3 Mo2 60.14(3) . . ?
Mo2 Br4 Mo3 60.95(3) . . ?
Mo2 Br4 Mo1 60.97(3) . . ?
Mo3 Br4 Mo1 60.73(3) . . ?
Mo3 Br5 Mo1 61.10(3) . . ?
Mo3 Br5 Mo2 60.76(4) . 2_575 ?
Mo1 Br5 Mo2 60.89(2) . 2_575 ?
Mo3 Br6 Mo2 60.83(2) 2_575 2_575 ?
Mo3 Br6 Mo1 60.71(3) 2_575 . ?
Mo2 Br6 Mo1 60.42(3) 2_575 . ?
Mo2 Br7 Mo1 61.34(3) . . ?
Mo2 Br7 Mo3 60.85(4) . 2_575 ?
Mo1 Br7 Mo3 61.08(3) . 2_575 ?
C3 S1 C1 94.1(3) . . ?
C2 S2 C3 94.9(3) . . ?
C4 S3 C5 96.0(3) . . ?
C4 S4 C6 96.0(3) . . ?
C5 S5 C7 101.3(3) . . ?
C6 S6 C8 99.6(3) . . ?
C2 C1 C9A 117.5(7) . . ?
C2 C1 S1 117.5(5) . . ?
C9A C1 S1 124.7(6) . . ?
C9B C2 C1 121.7(8) . . ?
C9B C2 S2 120.9(7) . . ?
C1 C2 S2 117.4(5) . . ?
C4 C3 S2 120.7(4) . . ?
C4 C3 S1 123.2(4) . . ?
S2 C3 S1 116.2(3) . . ?
C3 C4 S3 124.0(4) . . ?
C3 C4 S4 120.4(4) . . ?
S3 C4 S4 115.5(3) . . ?
C6 C5 S5 129.4(4) . . ?
C6 C5 S3 115.7(4) . . ?
S5 C5 S3 114.9(3) . . ?
C5 C6 S4 116.7(4) . . ?
C5 C6 S6 128.0(5) . . ?
S4 C6 S6 115.2(3) . . ?
C8 C7 S5 112.3(5) . . ?
C7 C8 S6 114.1(4) . . ?
N1A C9A C1 176.5(12) . . ?
N1A C9A N3B 29.9(8) . . ?
C1 C9A N3B 147.5(10) . . ?
N3B N1A C9A 115.7(14) . . ?
N1B C9B C2 175.2(15) . . ?
C9B N1B N3A 124.4(14) . . ?
N2 C11 C10 178.5(10) . . ?
C13B C12A C13A 65.3(14) . . ?
N3A C13A C12B 173(2) . . ?
N3A C13A C12A 170.3(16) . . ?
C12B C13A C12A 16.7(15) . . ?
N3A C13A C13B 123.7(16) . . ?
C12B C13A C13B 63.0(16) . . ?
C12A C13A C13B 50.3(11) . . ?
C13A N3A N1B 151.0(15) . . ?
C13A C12B C13B 69.0(17) . . ?
N3B C13B C12A 170(3) . . ?
N3B C13B C12B 170(3) . . ?
C12A C13B C12B 19.6(15) . . ?
N3B C13B C13A 125(2) . . ?
C12A C13B C13A 64.4(15) . . ?
C12B C13B C13A 48.0(12) . . ?
N1A N3B C13B 168(2) . . ?
N1A N3B C9A 34.4(9) . . ?
C13B N3B C9A 142.1(18) . . ?
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 Br7 2.5942(10) . ?
Mo1 Br5 2.5957(9) . ?
Mo1 Br1 2.6021(10) . ?
Mo1 Br4 2.6131(14) . ?
Mo1 Br6 2.6173(14) . ?
Mo1 Mo2 2.6323(8) 2_575 ?
Mo1 Mo3 2.6377(10) 2_575 ?
Mo1 Mo3 2.6383(9) . ?
Mo1 Mo2 2.6451(10) . ?
Mo2 Br2 2.5804(10) . ?
Mo2 Br7 2.5910(10) . ?
Mo2 Br5 2.5992(10) 2_575 ?
Mo2 Br4 2.6007(10) . ?
Mo2 Br6 2.6144(10) 2_575 ?
Mo2 Mo3 2.6269(13) 2_575 ?
Mo2 Mo1 2.6323(8) 2_575 ?
Mo2 Mo3 2.6407(9) . ?
Mo3 Br5 2.5953(10) . ?
Mo3 Br7 2.5964(9) 2_575 ?
Mo3 Br3 2.5982(11) . ?
Mo3 Br6 2.6016(10) 2_575 ?
Mo3 Br4 2.6063(9) . ?
Mo3 Mo2 2.6269(13) 2_575 ?
Mo3 Mo1 2.6376(10) 2_575 ?
Br5 Mo2 2.5992(10) 2_575 ?
Br6 Mo3 2.6016(10) 2_575 ?
Br6 Mo2 2.6144(10) 2_575 ?
Br7 Mo3 2.5964(9) 2_575 ?
S1 C3 1.732(5) . ?
S1 C1 1.750(7) . ?
S2 C2 1.729(6) . ?
S2 C3 1.732(6) . ?
S3 C4 1.707(6) . ?
S3 C5 1.748(5) . ?
S4 C4 1.722(5) . ?
S4 C6 1.727(6) . ?
S5 C5 1.726(6) . ?
S5 C7 1.815(6) . ?
S6 C6 1.740(5) . ?
S6 C8 1.786(6) . ?
C1 C2 1.336(8) . ?
C1 C9A 1.426(13) . ?
C2 C9B 1.278(14) . ?
C3 C4 1.382(8) . ?
C5 C6 1.366(7) . ?
C7 C8 1.519(8) . ?
C9A N1A 1.187(15) . ?
C9A N3B 1.89(3) . ?
N1A N3B 1.05(2) . ?
C9B N1B 1.132(17) . ?
N1B N3A 1.347(17) . ?
C10 C11 1.454(10) . ?
C11 N2 1.102(10) . ?
C12A C13B 1.29(3) . ?
C12A C13A 1.51(3) . ?
C13A N3A 1.172(17) . ?
C13A C12B 1.21(3) . ?
C13A C13B 1.52(2) . ?
C12B C13B 1.45(3) . ?
C13B N3B 1.12(3) . ?
