# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2008


data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Rosa Llusar'
_publ_contact_author_email       ROSA.LLUSAR@QFA.UJI.ES

_publ_section_title              
;
Halogen halogen interactions with the [Mo3S7Cl6]2-cluster
anion in the mixed valence salt [EDT-TTFI2]4[Mo3S7Cl6]*CH3CN
;
loop_
_publ_author_name
'Rosa Llusar'
'Antonio Alberola Catalan'
'Marc Fourmigue'
'Carlos J. Gomez-Garcia'
'Sonia Triguero'

# Attachment 'SR10.cif'

data_sr10
_database_code_depnum_ccdc_archive 'CCDC 689245'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

;
_chemical_name_common            (EDT-TTFI2)4(Mo3S7Cl6)(CH3CN)
_chemical_melting_point          ?
_chemical_formula_moiety         '(C8 H4 I2 S6)4, Mo3 S7 Cl6, C2 H3 N'
_chemical_formula_sum            'C34 H19 Cl6 I8 Mo3 N S31'
_chemical_formula_weight         2951.08

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6879(4)
_cell_length_b                   14.8842(3)
_cell_length_c                   20.1813(5)
_cell_angle_alpha                76.2650(10)
_cell_angle_beta                 74.578(2)
_cell_angle_gamma                78.0550(10)
_cell_volume                     3804.53(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2708
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2756
_exptl_absorpt_coefficient_mu    4.827
_exptl_absorpt_correction_T_min  0.882088
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63914
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_av_sigmaI/netI    0.1494
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         27.59
_reflns_number_total             17437
_reflns_number_gt                7708
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1151P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17437
_refine_ls_number_parameters     742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.2348
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.85248(9) 0.72617(8) 0.10023(6) 0.0336(3) Uani 1 1 d . . .
Mo2 Mo 1.01727(9) 0.58287(8) 0.10690(6) 0.0346(3) Uani 1 1 d . . .
Mo3 Mo 1.04644(9) 0.75948(8) 0.03122(6) 0.0347(3) Uani 1 1 d . . .
S1 S 0.9875(3) 0.7198(3) 0.15371(19) 0.0385(8) Uani 1 1 d . . .
S2 S 0.8668(3) 0.5778(3) 0.06933(19) 0.0389(8) Uani 1 1 d . . .
S3 S 0.8371(3) 0.5679(3) 0.1745(2) 0.0432(9) Uani 1 1 d . . .
S4 S 1.1892(3) 0.6267(3) 0.0441(2) 0.0452(9) Uani 1 1 d . . .
S5 S 1.0940(3) 0.6204(3) -0.01622(19) 0.0403(9) Uani 1 1 d . . .
S6 S 0.9048(3) 0.7819(3) -0.02303(19) 0.0408(9) Uani 1 1 d . . .
S7 S 0.8930(3) 0.8821(3) 0.0314(2) 0.0464(10) Uani 1 1 d . . .
Cl1 Cl 0.7529(3) 0.8076(3) 0.1937(2) 0.0520(10) Uani 1 1 d . . .
Cl2 Cl 0.6776(3) 0.7437(3) 0.0751(2) 0.0490(10) Uani 1 1 d . . .
Cl3 Cl 1.0673(3) 0.4151(3) 0.0892(2) 0.0500(10) Uani 1 1 d . . .
Cl4 Cl 1.0852(3) 0.5107(3) 0.2107(2) 0.0525(10) Uani 1 1 d . . .
Cl5 Cl 1.1380(3) 0.8606(3) 0.0642(2) 0.0585(11) Uani 1 1 d . . .
Cl6 Cl 1.1339(3) 0.8337(3) -0.0869(2) 0.0539(10) Uani 1 1 d . . .
I1A I 0.30438(9) 1.02526(7) 0.22779(6) 0.0535(3) Uani 1 1 d . . .
I2A I 0.55212(9) 0.95657(9) 0.28663(6) 0.0634(3) Uani 1 1 d . . .
S1A S 0.2067(3) 1.0162(3) 0.3968(2) 0.0522(10) Uani 1 1 d . . .
S2A S 0.4042(3) 0.9607(3) 0.4394(2) 0.0567(11) Uani 1 1 d . . .
S3A S 0.0879(3) 1.0106(3) 0.5603(2) 0.0481(10) Uani 1 1 d . . .
S4A S 0.2887(3) 0.9628(3) 0.5998(2) 0.0514(10) Uani 1 1 d . . .
S5A S -0.0367(3) 1.0202(3) 0.7014(2) 0.0576(11) Uani 1 1 d . . .
S6A S 0.1992(4) 0.9708(4) 0.7500(2) 0.0636(12) Uani 1 1 d . . .
C1A C 0.3186(11) 1.0048(9) 0.3298(7) 0.039(3) Uani 1 1 d . . .
C2A C 0.4077(12) 0.9802(10) 0.3515(9) 0.049(4) Uani 1 1 d . . .
C3A C 0.2710(12) 0.9865(10) 0.4657(9) 0.049(4) Uani 1 1 d . . .
C4A C 0.2224(12) 0.9866(10) 0.5325(9) 0.046(4) Uani 1 1 d . . .
C5A C 0.0866(13) 1.0026(10) 0.6479(8) 0.050(4) Uani 1 1 d . . .
C6A C 0.1808(12) 0.9807(10) 0.6660(8) 0.048(4) Uani 1 1 d . . .
C7A C -0.0129(15) 0.9911(13) 0.7881(10) 0.076(6) Uani 1 1 d . . .
H7A1 H -0.0731 1.0163 0.8201 0.091 Uiso 1 1 calc R . .
H7A2 H -0.0030 0.9235 0.8028 0.091 Uiso 1 1 calc R . .
C8A C 0.0787(13) 1.0272(11) 0.7938(9) 0.057(4) Uani 1 1 d . . .
H8A1 H 0.0785 1.0190 0.8430 0.069 Uiso 1 1 calc R . .
H8A2 H 0.0722 1.0937 0.7744 0.069 Uiso 1 1 calc R . .
I1B I 0.67446(9) 0.55738(9) 0.34837(6) 0.0658(4) Uani 1 1 d . . .
I2B I 0.94311(9) 0.48215(8) 0.37041(6) 0.0587(3) Uani 1 1 d . . .
S1B S 0.6206(3) 0.5397(3) 0.5151(2) 0.0506(10) Uani 1 1 d . . .
S2B S 0.8304(3) 0.4806(3) 0.5368(2) 0.0482(10) Uani 1 1 d . . .
S3B S 0.5298(3) 0.5462(3) 0.6750(2) 0.0582(12) Uani 1 1 d . . .
S4B S 0.7346(3) 0.4865(3) 0.7059(2) 0.0450(9) Uani 1 1 d . . .
S5B S 0.4138(3) 0.5342(3) 0.8186(2) 0.0605(12) Uani 1 1 d . . .
S6B S 0.6539(4) 0.4675(3) 0.8601(2) 0.0615(12) Uani 1 1 d . . .
C1B C 0.7194(12) 0.5254(10) 0.4421(8) 0.044(4) Uani 1 1 d . . .
C2B C 0.8137(12) 0.4995(10) 0.4520(9) 0.050(4) Uani 1 1 d . . .
C3B C 0.7012(12) 0.5129(9) 0.5741(8) 0.043(4) Uani 1 1 d . . .
C4B C 0.6596(12) 0.5140(10) 0.6449(8) 0.046(4) Uani 1 1 d . . .
C5B C 0.5335(13) 0.5231(10) 0.7628(8) 0.047(4) Uani 1 1 d . . .
C6B C 0.6278(11) 0.4956(10) 0.7768(7) 0.039(3) Uani 1 1 d . . .
C7B C 0.4473(15) 0.4951(14) 0.9046(8) 0.077(6) Uani 1 1 d . . .
H7B1 H 0.4557 0.5496 0.9198 0.092 Uiso 1 1 calc R . .
H7B2 H 0.3898 0.4692 0.9380 0.092 Uiso 1 1 calc R . .
C8B C 0.5373(17) 0.4274(15) 0.9075(12) 0.093(7) Uiso 1 1 d . . .
H8B1 H 0.5308 0.3743 0.8898 0.112 Uiso 1 1 calc R . .
H8B2 H 0.5408 0.4054 0.9562 0.112 Uiso 1 1 calc R . .
I1C I 0.64141(9) 0.72228(8) 0.92576(6) 0.0588(3) Uani 1 1 d . . .
I2C I 0.37609(9) 0.78402(8) 0.87227(7) 0.0643(3) Uani 1 1 d . . .
S1C S 0.7200(3) 0.7121(3) 0.7605(2) 0.0492(10) Uani 1 1 d . . .
S2C S 0.5221(3) 0.7710(3) 0.7226(2) 0.0533(11) Uani 1 1 d . . .
S3C S 0.8279(3) 0.7120(3) 0.5949(2) 0.0529(11) Uani 1 1 d . . .
S4C S 0.6279(4) 0.7771(3) 0.5611(3) 0.0599(12) Uani 1 1 d . . .
S5C S 0.9420(4) 0.6993(4) 0.4512(3) 0.0676(13) Uani 1 1 d . . .
S6C S 0.6996(5) 0.7858(4) 0.4110(3) 0.0888(18) Uani 1 1 d . . .
C1C C 0.6120(12) 0.7300(10) 0.8290(8) 0.047(4) Uani 1 1 d . . .
C2C C 0.5224(11) 0.7566(10) 0.8090(8) 0.045(4) Uani 1 1 d . . .
C3C C 0.6536(11) 0.7435(10) 0.6937(9) 0.044(4) Uani 1 1 d . . .
C4C C 0.6987(10) 0.7419(9) 0.6242(7) 0.035(3) Uani 1 1 d . . .
C5C C 0.8229(12) 0.7287(10) 0.5078(8) 0.044(4) Uani 1 1 d . . .
C6C C 0.7288(15) 0.7588(11) 0.4929(9) 0.057(5) Uani 1 1 d . . .
C7C C 0.9131(18) 0.7568(13) 0.3695(9) 0.083(7) Uani 1 1 d . . .
H7C1 H 0.9124 0.8233 0.3649 0.099 Uiso 1 1 calc R . .
H7C2 H 0.9687 0.7356 0.3327 0.099 Uiso 1 1 calc R . .
C8C C 0.8189(18) 0.7447(16) 0.3573(10) 0.096(8) Uani 1 1 d . . .
H8C1 H 0.8214 0.6782 0.3605 0.115 Uiso 1 1 calc R . .
H8C2 H 0.8177 0.7746 0.3092 0.115 Uiso 1 1 calc R . .
I1D I 0.50579(8) 0.73297(7) 0.21640(6) 0.0496(3) Uani 1 1 d . . .
I2D I 0.22438(8) 0.78323(7) 0.20551(5) 0.0448(3) Uani 1 1 d . . .
S1D S 0.4033(3) 0.7259(3) 0.3825(2) 0.0433(9) Uani 1 1 d . . .
S2D S 0.1894(3) 0.7708(3) 0.3729(2) 0.0506(10) Uani 1 1 d . . .
S3D S 0.3279(3) 0.7211(3) 0.5514(2) 0.0526(10) Uani 1 1 d . . .
S4D S 0.1156(3) 0.7698(3) 0.5366(2) 0.0512(10) Uani 1 1 d . . .
S5D S 0.2794(4) 0.7095(3) 0.7025(2) 0.0666(13) Uani 1 1 d . . .
S6D S 0.0238(4) 0.7653(3) 0.6863(2) 0.0639(12) Uani 1 1 d . . .
C1D C 0.3793(11) 0.7400(9) 0.2997(8) 0.040(3) Uani 1 1 d . . .
C2D C 0.2801(11) 0.7607(9) 0.2958(8) 0.041(4) Uani 1 1 d . . .
C3D C 0.2769(11) 0.7476(9) 0.4257(7) 0.037(3) Uani 1 1 d . . .
C4D C 0.2437(11) 0.7460(10) 0.4964(8) 0.042(4) Uani 1 1 d . . .
C5D C 0.2320(13) 0.7303(10) 0.6271(7) 0.047(4) Uani 1 1 d . . .
C6D C 0.1337(12) 0.7547(11) 0.6196(8) 0.047(4) Uani 1 1 d . . .
C7D C 0.1666(17) 0.7008(15) 0.7707(10) 0.098(8) Uani 1 1 d . . .
H7D1 H 0.2266 0.7171 0.7348 0.118 Uiso 1 1 calc R . .
H7D2 H 0.1745 0.6800 0.8185 0.118 Uiso 1 1 calc R . .
C8D C 0.066(4) 0.737(4) 0.757(3) 0.107(17) Uiso 0.50 1 d P . .
H8D1 H 0.0440 0.7926 0.7778 0.129 Uiso 0.50 1 calc PR . .
H8D2 H 0.0232 0.6916 0.7878 0.129 Uiso 0.50 1 calc PR . .
C8D' C 0.085(3) 0.678(3) 0.752(2) 0.064(10) Uiso 0.50 1 d P . .
H8D3 H 0.0319 0.6648 0.7939 0.077 Uiso 0.50 1 calc PR . .
H8D4 H 0.1090 0.6206 0.7336 0.077 Uiso 0.50 1 calc PR . .
N1 N 0.3050(19) 0.0289(14) 0.0793(11) 0.109(8) Uani 1 1 d . . .
C1 C 0.343(2) 0.0120(15) 0.0237(15) 0.092(8) Uani 1 1 d . . .
C2 C 0.377(2) -0.005(2) -0.0434(15) 0.153(13) Uani 1 1 d . . .
H2A H 0.3451 -0.0544 -0.0476 0.229 Uiso 1 1 calc R . .
H2B H 0.4498 -0.0224 -0.0537 0.229 Uiso 1 1 calc R . .
H2C H 0.3584 0.0510 -0.0758 0.229 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.0288(6) 0.0449(7) 0.0276(7) -0.0105(5) -0.0053(5) -0.0037(5)
Mo2 0.0304(7) 0.0441(7) 0.0270(7) -0.0052(6) -0.0058(5) -0.0037(5)
Mo3 0.0299(7) 0.0448(7) 0.0282(7) -0.0047(6) -0.0074(5) -0.0050(5)
S1 0.034(2) 0.056(2) 0.0299(19) -0.0130(17) -0.0092(16) -0.0080(17)
S2 0.040(2) 0.049(2) 0.030(2) -0.0099(17) -0.0097(17) -0.0066(17)
S3 0.037(2) 0.057(2) 0.033(2) -0.0052(18) -0.0030(17) -0.0115(18)
S4 0.028(2) 0.063(2) 0.040(2) -0.0038(19) -0.0075(17) -0.0026(18)
S5 0.038(2) 0.048(2) 0.032(2) -0.0091(17) -0.0052(17) -0.0025(17)
S6 0.035(2) 0.059(2) 0.0253(19) -0.0060(17) -0.0077(16) -0.0020(17)
S7 0.042(2) 0.049(2) 0.046(2) -0.0117(19) -0.0093(19) -0.0015(18)
Cl1 0.039(2) 0.078(3) 0.043(2) -0.035(2) -0.0033(18) 0.0011(19)
Cl2 0.034(2) 0.079(3) 0.036(2) -0.0185(19) -0.0085(17) -0.0024(19)
Cl3 0.055(2) 0.045(2) 0.044(2) -0.0085(18) -0.007(2) 0.0003(18)
Cl4 0.046(2) 0.069(3) 0.038(2) 0.0017(19) -0.0163(19) -0.005(2)
Cl5 0.065(3) 0.063(3) 0.059(3) -0.008(2) -0.020(2) -0.031(2)
Cl6 0.046(2) 0.068(3) 0.035(2) 0.0073(19) -0.0036(18) -0.009(2)
I1A 0.0583(7) 0.0559(6) 0.0464(7) -0.0059(5) -0.0122(6) -0.0136(5)
I2A 0.0461(7) 0.0795(8) 0.0538(7) -0.0071(6) -0.0021(6) -0.0049(6)
S1A 0.043(2) 0.073(3) 0.042(2) -0.017(2) -0.006(2) -0.010(2)
S2A 0.045(2) 0.074(3) 0.054(3) -0.024(2) -0.009(2) -0.007(2)
S3A 0.038(2) 0.062(3) 0.047(2) -0.021(2) -0.0110(19) -0.0007(19)
S4A 0.050(3) 0.069(3) 0.042(2) -0.019(2) -0.013(2) -0.012(2)
S5A 0.048(3) 0.067(3) 0.051(3) -0.015(2) -0.004(2) 0.001(2)
S6A 0.054(3) 0.093(3) 0.046(3) -0.011(2) -0.012(2) -0.017(2)
C1A 0.047(9) 0.045(8) 0.026(8) -0.015(7) -0.003(7) -0.008(7)
C2A 0.043(9) 0.044(8) 0.060(11) -0.001(8) -0.018(8) -0.011(7)
C3A 0.051(10) 0.046(9) 0.049(10) -0.020(8) -0.006(8) -0.002(7)
C4A 0.043(9) 0.048(9) 0.051(10) -0.019(8) -0.004(8) -0.012(7)
C5A 0.052(10) 0.050(9) 0.046(10) -0.015(8) 0.008(8) -0.020(8)
C6A 0.054(10) 0.054(9) 0.035(9) -0.005(7) -0.007(8) -0.014(8)
C7A 0.073(14) 0.065(12) 0.071(14) -0.008(10) 0.005(11) -0.003(10)
C8A 0.068(12) 0.053(10) 0.045(10) -0.002(8) -0.004(9) -0.013(9)
I1B 0.0619(8) 0.1055(10) 0.0423(7) -0.0234(6) -0.0182(6) -0.0218(7)
I2B 0.0492(7) 0.0653(7) 0.0653(8) -0.0341(6) -0.0023(6) -0.0063(5)
S1B 0.040(2) 0.083(3) 0.031(2) -0.010(2) -0.0080(18) -0.016(2)
S2B 0.045(2) 0.052(2) 0.050(3) -0.012(2) -0.019(2) -0.0016(19)
S3B 0.045(2) 0.094(3) 0.043(3) -0.013(2) -0.013(2) -0.024(2)
S4B 0.052(2) 0.049(2) 0.036(2) -0.0021(18) -0.0177(19) -0.0118(19)
S5B 0.049(3) 0.084(3) 0.042(3) -0.009(2) -0.002(2) -0.009(2)
S6B 0.068(3) 0.075(3) 0.042(3) -0.003(2) -0.022(2) -0.009(2)
C1B 0.055(10) 0.045(8) 0.034(9) -0.014(7) -0.009(8) -0.007(7)
C2B 0.051(10) 0.054(9) 0.054(11) -0.013(8) -0.025(9) -0.011(8)
C3B 0.055(10) 0.041(8) 0.041(9) 0.004(7) -0.026(8) -0.019(7)
C4B 0.046(9) 0.045(9) 0.047(10) -0.010(7) -0.012(8) -0.005(7)
C5B 0.064(11) 0.044(8) 0.038(9) 0.003(7) -0.029(8) -0.009(8)
C6B 0.046(9) 0.046(8) 0.024(8) -0.004(6) -0.009(7) -0.004(7)
C7B 0.077(14) 0.098(14) 0.024(9) 0.003(9) 0.011(9) 0.008(11)
I1C 0.0571(7) 0.0718(7) 0.0491(7) -0.0159(6) -0.0105(6) -0.0110(6)
I2C 0.0451(7) 0.0680(7) 0.0742(9) -0.0250(6) 0.0030(6) -0.0049(6)
S1C 0.037(2) 0.062(2) 0.052(3) -0.022(2) -0.011(2) -0.0033(19)
S2C 0.042(2) 0.063(3) 0.059(3) -0.023(2) -0.014(2) 0.000(2)
S3C 0.042(2) 0.077(3) 0.043(2) -0.019(2) -0.010(2) -0.008(2)
S4C 0.056(3) 0.060(3) 0.068(3) -0.015(2) -0.029(3) 0.004(2)
S5C 0.063(3) 0.089(3) 0.052(3) -0.024(3) 0.005(2) -0.026(3)
S6C 0.122(5) 0.081(4) 0.068(4) -0.007(3) -0.051(4) 0.006(3)
C1C 0.043(9) 0.044(8) 0.052(10) -0.022(8) 0.007(8) -0.010(7)
C2C 0.030(8) 0.053(9) 0.056(10) -0.022(8) 0.002(7) -0.016(7)
C3C 0.029(8) 0.055(9) 0.059(11) -0.022(8) -0.016(8) -0.012(7)
C4C 0.033(8) 0.040(8) 0.033(8) -0.011(6) -0.012(7) 0.000(6)
C5C 0.045(9) 0.045(9) 0.039(9) -0.001(7) -0.002(8) -0.019(7)
C6C 0.085(14) 0.048(9) 0.043(10) -0.005(8) -0.017(10) -0.021(9)
C7C 0.14(2) 0.076(13) 0.034(10) 0.015(9) -0.028(12) -0.045(13)
C8C 0.13(2) 0.131(19) 0.046(12) 0.008(12) -0.046(14) -0.057(17)
I1D 0.0417(6) 0.0620(7) 0.0440(6) -0.0169(5) -0.0034(5) -0.0057(5)
I2D 0.0518(6) 0.0491(6) 0.0368(6) -0.0115(5) -0.0138(5) -0.0065(5)
S1D 0.037(2) 0.055(2) 0.037(2) -0.0083(18) -0.0094(18) -0.0048(18)
S2D 0.041(2) 0.079(3) 0.034(2) -0.012(2) -0.0099(19) -0.012(2)
S3D 0.051(3) 0.071(3) 0.035(2) -0.011(2) -0.011(2) -0.007(2)
S4D 0.047(2) 0.075(3) 0.035(2) -0.016(2) -0.0063(19) -0.013(2)
S5D 0.074(3) 0.088(3) 0.038(3) -0.018(2) -0.017(2) 0.000(3)
S6D 0.068(3) 0.077(3) 0.045(3) -0.020(2) 0.001(2) -0.015(2)
C1D 0.039(9) 0.037(8) 0.044(9) -0.012(7) -0.006(7) -0.005(7)
C2D 0.047(9) 0.036(8) 0.043(9) -0.007(7) -0.010(8) -0.014(7)
C3D 0.043(9) 0.038(8) 0.030(8) 0.008(6) -0.018(7) -0.013(7)
C4D 0.035(8) 0.058(9) 0.038(9) -0.016(7) -0.013(7) -0.005(7)
C5D 0.074(12) 0.041(8) 0.024(8) 0.006(7) -0.018(8) -0.010(8)
C6D 0.040(9) 0.060(10) 0.034(9) -0.013(8) 0.010(7) -0.014(8)
C7D 0.099(18) 0.132(19) 0.031(11) 0.015(12) 0.018(11) -0.021(15)
N1 0.15(2) 0.100(15) 0.091(16) 0.011(13) -0.077(17) -0.028(14)
C1 0.12(2) 0.068(14) 0.10(2) -0.009(15) -0.049(19) -0.022(14)
C2 0.19(3) 0.16(3) 0.12(3) -0.09(2) -0.04(2) 0.03(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 S1 2.351(3) . ?
Mo1 S6 2.389(4) . ?
Mo1 S2 2.390(4) . ?
Mo1 Cl1 2.432(4) . ?
Mo1 S3 2.491(4) . ?
Mo1 S7 2.492(4) . ?
Mo1 Cl2 2.526(4) . ?
Mo1 Mo3 2.7357(17) . ?
Mo1 Mo2 2.7729(17) . ?
Mo2 S1 2.362(4) . ?
Mo2 S2 2.396(4) . ?
Mo2 S5 2.405(4) . ?
Mo2 Cl4 2.441(4) . ?
Mo2 S4 2.496(4) . ?
Mo2 S3 2.508(4) . ?
Mo2 Cl3 2.533(4) . ?
Mo2 Mo3 2.7578(17) . ?
Mo3 S1 2.357(4) . ?
Mo3 S5 2.383(4) . ?
Mo3 S6 2.400(4) . ?
Mo3 Cl5 2.444(4) . ?
Mo3 Cl6 2.473(4) . ?
Mo3 S7 2.481(4) . ?
Mo3 S4 2.494(4) . ?
S2 S3 2.028(5) . ?
S4 S5 2.034(5) . ?
S6 S7 2.010(5) . ?
I1A C1A 2.064(14) . ?
I2A C2A 2.073(17) . ?
S1A C1A 1.761(15) . ?
S1A C3A 1.761(16) . ?
S2A C2A 1.717(17) . ?
S2A C3A 1.745(17) . ?
S3A C5A 1.740(17) . ?
S3A C4A 1.762(16) . ?
S4A C6A 1.730(17) . ?
S4A C4A 1.757(16) . ?
S5A C5A 1.750(16) . ?
S5A C7A 1.80(2) . ?
S6A C6A 1.748(16) . ?
S6A C8A 1.792(17) . ?
C1A C2A 1.36(2) . ?
C3A C4A 1.34(2) . ?
C5A C6A 1.39(2) . ?
C7A C8A 1.50(2) . ?
I1B C1B 2.062(14) . ?
I2B C2B 2.092(17) . ?
S1B C1B 1.737(16) . ?
S1B C3B 1.755(14) . ?
S2B C2B 1.737(16) . ?
S2B C3B 1.742(16) . ?
S3B C4B 1.723(16) . ?
S3B C5B 1.734(15) . ?
S4B C4B 1.731(15) . ?
S4B C6B 1.760(15) . ?
S5B C5B 1.725(18) . ?
S5B C7B 1.843(17) . ?
S6B C6B 1.749(14) . ?
S6B C8B 1.77(2) . ?
C1B C2B 1.32(2) . ?
C3B C4B 1.39(2) . ?
C5B C6B 1.35(2) . ?
C7B C8B 1.43(2) . ?
I1C C1C 2.070(16) . ?
I2C C2C 2.087(15) . ?
S1C C3C 1.742(15) . ?
S1C C1C 1.758(16) . ?
S2C C2C 1.708(16) . ?
S2C C3C 1.731(15) . ?
S3C C4C 1.708(14) . ?
S3C C5C 1.734(16) . ?
S4C C6C 1.698(19) . ?
S4C C4C 1.722(13) . ?
S5C C5C 1.762(16) . ?
S5C C7C 1.772(17) . ?
S6C C6C 1.738(17) . ?
S6C C8C 1.78(2) . ?
C1C C2C 1.34(2) . ?
C3C C4C 1.38(2) . ?
C5C C6C 1.36(2) . ?
C7C C8C 1.43(3) . ?
I1D C1D 2.073(15) . ?
I2D C2D 2.088(14) . ?
S1D C3D 1.719(15) . ?
S1D C1D 1.745(15) . ?
S2D C2D 1.729(16) . ?
S2D C3D 1.738(13) . ?
S3D C4D 1.732(14) . ?
S3D C5D 1.742(17) . ?
S4D C6D 1.714(16) . ?
S4D C4D 1.726(15) . ?
S5D C5D 1.747(14) . ?
S5D C7D 1.78(2) . ?
S6D C8D 1.62(5) . ?
S6D C6D 1.740(15) . ?
S6D C8D' 1.86(4) . ?
C1D C2D 1.347(19) . ?
C3D C4D 1.37(2) . ?
C5D C6D 1.36(2) . ?
C7D C8D' 1.40(4) . ?
C7D C8D 1.45(5) . ?
N1 C1 1.17(3) . ?
C1 C2 1.37(3) . ?

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
S1 Mo1 S6 109.62(13) . . ?
S1 Mo1 S2 108.16(13) . . ?
S6 Mo1 S2 84.97(13) . . ?
S1 Mo1 Cl1 83.02(13) . . ?
S6 Mo1 Cl1 130.83(15) . . ?
S2 Mo1 Cl1 137.57(15) . . ?
S1 Mo1 S3 84.17(13) . . ?
S6 Mo1 S3 133.68(14) . . ?
S2 Mo1 S3 49.05(13) . . ?
Cl1 Mo1 S3 93.79(14) . . ?
S1 Mo1 S7 87.21(13) . . ?
S6 Mo1 S7 48.59(13) . . ?
S2 Mo1 S7 133.33(14) . . ?
Cl1 Mo1 S7 86.75(14) . . ?
S3 Mo1 S7 171.23(13) . . ?
S1 Mo1 Cl2 163.94(14) . . ?
S6 Mo1 Cl2 84.05(13) . . ?
S2 Mo1 Cl2 80.72(13) . . ?
Cl1 Mo1 Cl2 81.55(13) . . ?
S3 Mo1 Cl2 92.41(13) . . ?
S7 Mo1 Cl2 96.33(13) . . ?
S1 Mo1 Mo3 54.56(10) . . ?
S6 Mo1 Mo3 55.34(9) . . ?
S2 Mo1 Mo3 96.62(10) . . ?
Cl1 Mo1 Mo3 121.34(11) . . ?
S3 Mo1 Mo3 116.49(10) . . ?
S7 Mo1 Mo3 56.42(10) . . ?
Cl2 Mo1 Mo3 139.30(10) . . ?
S1 Mo1 Mo2 54.14(10) . . ?
S6 Mo1 Mo2 95.18(10) . . ?
S2 Mo1 Mo2 54.71(9) . . ?
Cl1 Mo1 Mo2 127.14(11) . . ?
S3 Mo1 Mo2 56.60(9) . . ?
S7 Mo1 Mo2 116.49(10) . . ?
Cl2 Mo1 Mo2 135.20(10) . . ?
Mo3 Mo1 Mo2 60.08(4) . . ?
S1 Mo2 S2 107.59(13) . . ?
S1 Mo2 S5 108.31(13) . . ?
S2 Mo2 S5 84.86(13) . . ?
S1 Mo2 Cl4 83.30(13) . . ?
S2 Mo2 Cl4 135.29(14) . . ?
S5 Mo2 Cl4 133.90(14) . . ?
S1 Mo2 S4 86.38(13) . . ?
S2 Mo2 S4 133.59(13) . . ?
S5 Mo2 S4 48.98(12) . . ?
Cl4 Mo2 S4 89.26(13) . . ?
S1 Mo2 S3 83.57(13) . . ?
S2 Mo2 S3 48.79(13) . . ?
S5 Mo2 S3 133.06(13) . . ?
Cl4 Mo2 S3 91.72(13) . . ?
S4 Mo2 S3 169.72(14) . . ?
S1 Mo2 Cl3 163.24(13) . . ?
S2 Mo2 Cl3 84.18(13) . . ?
S5 Mo2 Cl3 84.14(13) . . ?
Cl4 Mo2 Cl3 79.95(14) . . ?
S4 Mo2 Cl3 94.06(14) . . ?
S3 Mo2 Cl3 96.18(13) . . ?
S1 Mo2 Mo3 54.15(10) . . ?
S2 Mo2 Mo3 95.88(10) . . ?
S5 Mo2 Mo3 54.44(9) . . ?
Cl4 Mo2 Mo3 123.27(11) . . ?
S4 Mo2 Mo3 56.41(9) . . ?
S3 Mo2 Mo3 115.12(10) . . ?
Cl3 Mo2 Mo3 138.25(11) . . ?
S1 Mo2 Mo1 53.78(9) . . ?
S2 Mo2 Mo1 54.48(9) . . ?
S5 Mo2 Mo1 93.99(10) . . ?
Cl4 Mo2 Mo1 125.73(11) . . ?
S4 Mo2 Mo1 115.67(10) . . ?
S3 Mo2 Mo1 56.01(9) . . ?
Cl3 Mo2 Mo1 138.55(11) . . ?
Mo3 Mo2 Mo1 59.29(4) . . ?
S1 Mo3 S5 109.25(13) . . ?
S1 Mo3 S6 109.07(13) . . ?
S5 Mo3 S6 82.60(13) . . ?
S1 Mo3 Cl5 81.90(14) . . ?
S5 Mo3 Cl5 135.32(15) . . ?
S6 Mo3 Cl5 136.01(15) . . ?
S1 Mo3 Cl6 162.59(14) . . ?
S5 Mo3 Cl6 84.02(14) . . ?
S6 Mo3 Cl6 83.21(13) . . ?
Cl5 Mo3 Cl6 80.71(15) . . ?
S1 Mo3 S7 87.35(14) . . ?
S5 Mo3 S7 131.09(13) . . ?
S6 Mo3 S7 48.62(13) . . ?
Cl5 Mo3 S7 91.38(15) . . ?
Cl6 Mo3 S7 92.20(14) . . ?
S1 Mo3 S4 86.55(13) . . ?
S5 Mo3 S4 49.23(13) . . ?
S6 Mo3 S4 131.61(14) . . ?
Cl5 Mo3 S4 90.39(14) . . ?
Cl6 Mo3 S4 94.41(14) . . ?
S7 Mo3 S4 173.35(14) . . ?
S1 Mo3 Mo1 54.38(9) . . ?
S5 Mo3 Mo1 95.47(10) . . ?
S6 Mo3 Mo1 54.97(9) . . ?
Cl5 Mo3 Mo1 123.46(12) . . ?
Cl6 Mo3 Mo1 137.69(11) . . ?
S7 Mo3 Mo1 56.82(10) . . ?
S4 Mo3 Mo1 117.09(10) . . ?
S1 Mo3 Mo2 54.33(9) . . ?
S5 Mo3 Mo2 55.22(10) . . ?
S6 Mo3 Mo2 95.33(10) . . ?
Cl5 Mo3 Mo2 123.05(11) . . ?
Cl6 Mo3 Mo2 138.89(11) . . ?
S7 Mo3 Mo2 117.44(11) . . ?
S4 Mo3 Mo2 56.49(9) . . ?
Mo1 Mo3 Mo2 60.63(4) . . ?
Mo1 S1 Mo3 71.06(10) . . ?
Mo1 S1 Mo2 72.08(10) . . ?
Mo3 S1 Mo2 71.53(11) . . ?
S3 S2 Mo1 68.06(15) . . ?
S3 S2 Mo2 68.47(15) . . ?
Mo1 S2 Mo2 70.81(10) . . ?
S2 S3 Mo1 62.88(15) . . ?
S2 S3 Mo2 62.74(15) . . ?
Mo1 S3 Mo2 67.39(10) . . ?
S5 S4 Mo3 62.53(14) . . ?
S5 S4 Mo2 63.18(15) . . ?
Mo3 S4 Mo2 67.10(10) . . ?
S4 S5 Mo3 68.24(16) . . ?
S4 S5 Mo2 67.84(16) . . ?
Mo3 S5 Mo2 70.34(11) . . ?
S7 S6 Mo1 68.39(16) . . ?
S7 S6 Mo3 67.80(15) . . ?
Mo1 S6 Mo3 69.68(10) . . ?
S6 S7 Mo3 63.59(15) . . ?
S6 S7 Mo1 63.02(15) . . ?
Mo3 S7 Mo1 66.75(10) . . ?
C1A S1A C3A 95.4(7) . . ?
C2A S2A C3A 95.4(8) . . ?
C5A S3A C4A 95.5(8) . . ?
C6A S4A C4A 95.6(8) . . ?
C5A S5A C7A 102.9(9) . . ?
C6A S6A C8A 102.5(8) . . ?
C2A C1A S1A 115.3(11) . . ?
C2A C1A I1A 125.8(12) . . ?
S1A C1A I1A 118.8(8) . . ?
C1A C2A S2A 119.3(13) . . ?
C1A C2A I2A 125.0(12) . . ?
S2A C2A I2A 115.6(8) . . ?
C4A C3A S2A 122.5(13) . . ?
C4A C3A S1A 122.9(13) . . ?
S2A C3A S1A 114.6(9) . . ?
C3A C4A S3A 123.2(13) . . ?
C3A C4A S4A 122.1(13) . . ?
S3A C4A S4A 114.7(9) . . ?
C6A C5A S3A 116.8(12) . . ?
C6A C5A S5A 129.4(13) . . ?
S3A C5A S5A 113.8(10) . . ?
C5A C6A S4A 117.3(12) . . ?
C5A C6A S6A 125.2(13) . . ?
S4A C6A S6A 117.5(9) . . ?
C8A C7A S5A 114.1(13) . . ?
C7A C8A S6A 114.2(13) . . ?
C1B S1B C3B 94.9(8) . . ?
C2B S2B C3B 94.9(7) . . ?
C4B S3B C5B 95.3(8) . . ?
C4B S4B C6B 93.2(7) . . ?
C5B S5B C7B 101.2(8) . . ?
C6B S6B C8B 97.9(9) . . ?
C2B C1B S1B 117.5(12) . . ?
C2B C1B I1B 127.7(12) . . ?
S1B C1B I1B 114.8(8) . . ?
C1B C2B S2B 118.1(13) . . ?
C1B C2B I2B 123.2(12) . . ?
S2B C2B I2B 118.7(8) . . ?
C4B C3B S2B 125.4(11) . . ?
C4B C3B S1B 120.1(12) . . ?
S2B C3B S1B 114.5(9) . . ?
C3B C4B S3B 120.6(12) . . ?
C3B C4B S4B 122.4(12) . . ?
S3B C4B S4B 117.0(9) . . ?
C6B C5B S5B 130.5(12) . . ?
C6B C5B S3B 115.9(13) . . ?
S5B C5B S3B 113.5(8) . . ?
C5B C6B S6B 125.6(12) . . ?
C5B C6B S4B 118.2(11) . . ?
S6B C6B S4B 116.1(8) . . ?
C8B C7B S5B 116.3(14) . . ?
C7B C8B S6B 115.3(15) . . ?
C3C S1C C1C 96.1(8) . . ?
C2C S2C C3C 95.9(7) . . ?
C4C S3C C5C 94.7(7) . . ?
C6C S4C C4C 95.4(8) . . ?
C5C S5C C7C 99.8(10) . . ?
C6C S6C C8C 101.5(9) . . ?
C2C C1C S1C 114.6(12) . . ?
C2C C1C I1C 128.9(12) . . ?
S1C C1C I1C 116.0(8) . . ?
C1C C2C S2C 119.3(12) . . ?
C1C C2C I2C 127.7(12) . . ?
S2C C2C I2C 113.1(8) . . ?
C4C C3C S2C 121.5(11) . . ?
C4C C3C S1C 124.3(11) . . ?
S2C C3C S1C 114.0(9) . . ?
C3C C4C S3C 122.4(10) . . ?
C3C C4C S4C 121.3(11) . . ?
S3C C4C S4C 116.2(8) . . ?
C6C C5C S3C 116.6(13) . . ?
C6C C5C S5C 129.2(13) . . ?
S3C C5C S5C 114.2(9) . . ?
C5C C6C S4C 117.2(12) . . ?
C5C C6C S6C 127.4(14) . . ?
S4C C6C S6C 115.4(11) . . ?
C8C C7C S5C 117.2(14) . . ?
C7C C8C S6C 120.1(16) . . ?
C3D S1D C1D 95.9(7) . . ?
C2D S2D C3D 95.7(7) . . ?
C4D S3D C5D 94.7(7) . . ?
C6D S4D C4D 96.0(7) . . ?
C5D S5D C7D 102.6(10) . . ?
C8D S6D C6D 105(2) . . ?
C8D S6D C8D' 28.5(19) . . ?
C6D S6D C8D' 92.7(14) . . ?
C2D C1D S1D 116.4(12) . . ?
C2D C1D I1D 126.5(12) . . ?
S1D C1D I1D 116.9(8) . . ?
C1D C2D S2D 117.2(12) . . ?
C1D C2D I2D 126.5(12) . . ?
S2D C2D I2D 116.3(8) . . ?
C4D C3D S1D 124.6(10) . . ?
C4D C3D S2D 120.6(11) . . ?
S1D C3D S2D 114.8(8) . . ?
C3D C4D S4D 122.4(11) . . ?
C3D C4D S3D 122.2(11) . . ?
S4D C4D S3D 115.4(9) . . ?
C6D C5D S3D 117.1(11) . . ?
C6D C5D S5D 129.5(13) . . ?
S3D C5D S5D 113.4(10) . . ?
C5D C6D S4D 116.7(11) . . ?
C5D C6D S6D 126.6(12) . . ?
S4D C6D S6D 116.6(9) . . ?
C8D' C7D C8D 36(2) . . ?
C8D' C7D S5D 114(2) . . ?
C8D C7D S5D 122(2) . . ?
C7D C8D S6D 132(4) . . ?
C7D C8D' S6D 118(2) . . ?
N1 C1 C2 173(3) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.286