_publ_contact_author
;
        Prof. Dr. Alexander V Virovets
        Institute of Inorganic Chemistry SD RAS
        Ak.Lavrentiev prosp. 3
        Novosibirsk 630090
        Russia
;
_publ_contact_author_phone        none
_publ_contact_author_fax          '007 383 3309489'
_publ_contact_author_email        'a_v_virovets@yahoo.com'
_publ_requested_journal
 'Crystal Growth & Des.'

data_2

# start Validation Reply Form
_vrf_PLAT971_2
;
PROBLEM: Check Calcd Residual Density  1.42A From     Re1       4.54 eA-3  
RESPONSE: Most probably this is due to the relatively poor quality of crystal.
The peak cannot has any chemical meaning.

;
_vrf_PLAT972_2
;
PROBLEM: Check Calcd Residual Density  0.40A From     Zn2      -3.33 eA-3  
RESPONSE: Most probably this is due to the relatively poor quality of crystal.
The peak cannot has any chemical meaning.
;
_vrf_PLAT975_2
;
PROBLEM: Check Calcd Residual Density  0.64A From      N2       1.95 eA-3  
RESPONSE: Most probably this is due to the relatively poor quality of crystal.
The peak cannot has any chemical meaning.
;
# end Validation Reply Form

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_sum
 'C6 H28 Mo3 N14 O2 Re3 S8 Zn3'
_chemical_formula_weight          1627.43

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'
 'Zn'  'Zn'   0.2839   1.4301
 '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'
 'Re'  'Re'  -1.0185   7.2310
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            cubic
_symmetry_space_group_name_H-M     'Fm-3m'
_symmetry_space_group_name_Hall    ?

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'z, x, y'
 'z, -x, -y'
 '-z, -x, y'
 '-z, x, -y'
 'y, z, x'
 '-y, z, -x'
 'y, -z, -x'
 '-y, -z, x'
 'y, x, -z'
 '-y, -x, -z'
 'y, -x, z'
 '-y, x, z'
 'x, z, -y'
 '-x, z, y'
 '-x, -z, -y'
 'x, -z, y'
 'z, y, -x'
 'z, -y, x'
 '-z, y, x'
 '-z, -y, -x'
 'x, y+1/2, z+1/2'
 '-x, -y+1/2, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x, -y+1/2, -z+1/2'
 'z, x+1/2, y+1/2'
 'z, -x+1/2, -y+1/2'
 '-z, -x+1/2, y+1/2'
 '-z, x+1/2, -y+1/2'
 'y, z+1/2, x+1/2'
 '-y, z+1/2, -x+1/2'
 'y, -z+1/2, -x+1/2'
 '-y, -z+1/2, x+1/2'
 'y, x+1/2, -z+1/2'
 '-y, -x+1/2, -z+1/2'
 'y, -x+1/2, z+1/2'
 '-y, x+1/2, z+1/2'
 'x, z+1/2, -y+1/2'
 '-x, z+1/2, y+1/2'
 '-x, -z+1/2, -y+1/2'
 'x, -z+1/2, y+1/2'
 'z, y+1/2, -x+1/2'
 'z, -y+1/2, x+1/2'
 '-z, y+1/2, x+1/2'
 '-z, -y+1/2, -x+1/2'
 'x+1/2, y, z+1/2'
 '-x+1/2, -y, z+1/2'
 '-x+1/2, y, -z+1/2'
 'x+1/2, -y, -z+1/2'
 'z+1/2, x, y+1/2'
 'z+1/2, -x, -y+1/2'
 '-z+1/2, -x, y+1/2'
 '-z+1/2, x, -y+1/2'
 'y+1/2, z, x+1/2'
 '-y+1/2, z, -x+1/2'
 'y+1/2, -z, -x+1/2'
 '-y+1/2, -z, x+1/2'
 'y+1/2, x, -z+1/2'
 '-y+1/2, -x, -z+1/2'
 'y+1/2, -x, z+1/2'
 '-y+1/2, x, z+1/2'
 'x+1/2, z, -y+1/2'
 '-x+1/2, z, y+1/2'
 '-x+1/2, -z, -y+1/2'
 'x+1/2, -z, y+1/2'
 'z+1/2, y, -x+1/2'
 'z+1/2, -y, x+1/2'
 '-z+1/2, y, x+1/2'
 '-z+1/2, -y, -x+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, -z'
 'z+1/2, x+1/2, y'
 'z+1/2, -x+1/2, -y'
 '-z+1/2, -x+1/2, y'
 '-z+1/2, x+1/2, -y'
 'y+1/2, z+1/2, x'
 '-y+1/2, z+1/2, -x'
 'y+1/2, -z+1/2, -x'
 '-y+1/2, -z+1/2, x'
 'y+1/2, x+1/2, -z'
 '-y+1/2, -x+1/2, -z'
 'y+1/2, -x+1/2, z'
 '-y+1/2, x+1/2, z'
 'x+1/2, z+1/2, -y'
 '-x+1/2, z+1/2, y'
 '-x+1/2, -z+1/2, -y'
 'x+1/2, -z+1/2, y'
 'z+1/2, y+1/2, -x'
 'z+1/2, -y+1/2, x'
 '-z+1/2, y+1/2, x'
 '-z+1/2, -y+1/2, -x'
 '-x, -y, -z'
 'x, y, -z'
 'x, -y, z'
 '-x, y, z'
 '-z, -x, -y'
 '-z, x, y'
 'z, x, -y'
 'z, -x, y'
 '-y, -z, -x'
 'y, -z, x'
 '-y, z, x'
 'y, z, -x'
 '-y, -x, z'
 'y, x, z'
 '-y, x, -z'
 'y, -x, -z'
 '-x, -z, y'
 'x, -z, -y'
 'x, z, y'
 '-x, z, -y'
 '-z, -y, x'
 '-z, y, -x'
 'z, -y, -x'
 'z, y, x'
 '-x, -y+1/2, -z+1/2'
 'x, y+1/2, -z+1/2'
 'x, -y+1/2, z+1/2'
 '-x, y+1/2, z+1/2'
 '-z, -x+1/2, -y+1/2'
 '-z, x+1/2, y+1/2'
 'z, x+1/2, -y+1/2'
 'z, -x+1/2, y+1/2'
 '-y, -z+1/2, -x+1/2'
 'y, -z+1/2, x+1/2'
 '-y, z+1/2, x+1/2'
 'y, z+1/2, -x+1/2'
 '-y, -x+1/2, z+1/2'
 'y, x+1/2, z+1/2'
 '-y, x+1/2, -z+1/2'
 'y, -x+1/2, -z+1/2'
 '-x, -z+1/2, y+1/2'
 'x, -z+1/2, -y+1/2'
 'x, z+1/2, y+1/2'
 '-x, z+1/2, -y+1/2'
 '-z, -y+1/2, x+1/2'
 '-z, y+1/2, -x+1/2'
 'z, -y+1/2, -x+1/2'
 'z, y+1/2, x+1/2'
 '-x+1/2, -y, -z+1/2'
 'x+1/2, y, -z+1/2'
 'x+1/2, -y, z+1/2'
 '-x+1/2, y, z+1/2'
 '-z+1/2, -x, -y+1/2'
 '-z+1/2, x, y+1/2'
 'z+1/2, x, -y+1/2'
 'z+1/2, -x, y+1/2'
 '-y+1/2, -z, -x+1/2'
 'y+1/2, -z, x+1/2'
 '-y+1/2, z, x+1/2'
 'y+1/2, z, -x+1/2'
 '-y+1/2, -x, z+1/2'
 'y+1/2, x, z+1/2'
 '-y+1/2, x, -z+1/2'
 'y+1/2, -x, -z+1/2'
 '-x+1/2, -z, y+1/2'
 'x+1/2, -z, -y+1/2'
 'x+1/2, z, y+1/2'
 '-x+1/2, z, -y+1/2'
 '-z+1/2, -y, x+1/2'
 '-z+1/2, y, -x+1/2'
 'z+1/2, -y, -x+1/2'
 'z+1/2, y, x+1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z'
 '-z+1/2, -x+1/2, -y'
 '-z+1/2, x+1/2, y'
 'z+1/2, x+1/2, -y'
 'z+1/2, -x+1/2, y'
 '-y+1/2, -z+1/2, -x'
 'y+1/2, -z+1/2, x'
 '-y+1/2, z+1/2, x'
 'y+1/2, z+1/2, -x'
 '-y+1/2, -x+1/2, z'
 'y+1/2, x+1/2, z'
 '-y+1/2, x+1/2, -z'
 'y+1/2, -x+1/2, -z'
 '-x+1/2, -z+1/2, y'
 'x+1/2, -z+1/2, -y'
 'x+1/2, z+1/2, y'
 '-x+1/2, z+1/2, -y'
 '-z+1/2, -y+1/2, x'
 '-z+1/2, y+1/2, -x'
 'z+1/2, -y+1/2, -x'
 'z+1/2, y+1/2, x'

_cell_length_a                    14.774(2)
_cell_length_b                    14.774(2)
_cell_length_c                    14.774(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      3224.5(9)
_cell_formula_units_Z             4
_cell_measurement_temperature     150.0(2)
_cell_measurement_reflns_used     1963
_cell_measurement_theta_min       2.3878
_cell_measurement_theta_max       28.1225

_exptl_crystal_description        'prism'
_exptl_crystal_colour             black
_exptl_crystal_size_max           0.08
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas        none
_exptl_crystal_density_diffrn     3.352
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2988
_exptl_absorpt_coefficient_mu     15.080
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.5887
_exptl_absorpt_correction_T_max   0.7461
_exptl_absorpt_process_details    'based on intensities (SADABS, Bruker, 2005)'

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       150.0(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    'Bruker ApexII Duo detector'
_diffrn_measurement_method         'combined omega- and phi-scans'
_diffrn_detector_area_resol_mean   25
_diffrn_standards_number           0
_diffrn_standards_interval_count   0
_diffrn_standards_interval_time    0
_diffrn_standards_decay_%          0
_diffrn_reflns_number             8252
_diffrn_reflns_av_R_equivalents   0.0544
_diffrn_reflns_av_sigmaI/netI     0.0138
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          2.39
_diffrn_reflns_theta_max          29.07
_reflns_number_total              267
_reflns_number_gt                 232
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection         'Apex2 V.1.27 (Bruker, 2005)'
_computing_cell_refinement         'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction          'Apex2 V.1.27 (Bruker, 2005)'
_computing_structure_solution      'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement    'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics      'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material    'local programs'

_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^)+(0.0485P)^2^+504.3529P] 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          267
_refine_ls_number_parameters      21
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0535
_refine_ls_R_factor_gt            0.0433
_refine_ls_wR_factor_ref          0.1169
_refine_ls_wR_factor_gt           0.1079
_refine_ls_goodness_of_fit_ref    1.178
_refine_ls_restrained_S_all       1.178
_refine_ls_shift/su_max           0.000
_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 0.12623(8) 0.0000 0.0000 0.0108(4) Uani 0.50 8 d SP . .
Re1 Re 0.12623(8) 0.0000 0.0000 0.0108(4) Uani 0.50 8 d SP . .
S1 S 0.1159(2) 0.1159(2) -0.1159(2) 0.0174(10) Uani 1 6 d S . .
Zn1 Zn 0.5000 0.0000 0.0000 0.0147(13) Uani 1 48 d S . .
C1 C 0.2770(18) 0.0000 0.0000 0.022(5) Uani 1 8 d S . .
N1 N 0.3515(13) 0.0000 0.0000 0.012(3) Uani 1 8 d S . .
Zn2 Zn 0.2500 0.2500 0.2500 0.0308(13) Uani 1 24 d S . .
N2 N 0.3345(11) 0.1655(11) 0.1655(11) 0.038(5) Uani 1 6 d S . .
H2A H 0.3725 0.2009 0.1324 0.057 Uiso 0.17 1 calc PR . .
H2B H 0.2991 0.1324 0.1275 0.057 Uiso 0.17 1 calc PR . .
H2C H 0.3676 0.1275 0.2009 0.057 Uiso 0.17 1 calc PR . .
O1W O 0.2500 0.0000 0.2500 0.029(13) Uani 0.33 8 d SP . .

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 0.0104(6) 0.0110(4) 0.0110(4) 0.000 0.000 0.000
Re1 0.0104(6) 0.0110(4) 0.0110(4) 0.000 0.000 0.000
S1 0.0174(10) 0.0174(10) 0.0174(10) 0.0012(10) 0.0012(10) -0.0012(10)
Zn1 0.0147(13) 0.0147(13) 0.0147(13) 0.000 0.000 0.000
C1 0.027(14) 0.019(7) 0.019(7) 0.000 0.000 0.000
N1 0.012(9) 0.012(5) 0.012(5) 0.000 0.000 0.000
Zn2 0.0308(13) 0.0308(13) 0.0308(13) 0.000 0.000 0.000
N2 0.038(5) 0.038(5) 0.038(5) 0.019(7) -0.019(7) -0.019(7)
O1W 0.031(18) 0.03(3) 0.031(18) 0.000 0.00(2) 0.000

_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 Mo1 2.6374(17) 101 ?
Mo1 Mo1 2.6374(17) 5 ?
Mo1 Mo1 2.6374(17) 9 ?
Mo1 Mo1 2.6374(17) 105 ?
Mo1 S1 2.426(4) . ?
Mo1 S1 2.426(4) 99 ?
Mo1 S1 2.426(4) 98 ?
Mo1 S1 2.426(4) 4 ?
Mo1 C1 2.23(3) . ?
S1 Mo1 2.426(4) 105 ?
S1 Mo1 2.426(4) 5 ?
Zn1 N1 2.194(19) 153 ?
Zn1 N1 2.194(19) . ?
Zn1 N1 2.194(19) 97_655 ?
Zn1 N1 2.194(19) 57_554 ?
Zn1 N1 2.194(19) 77_545 ?
Zn1 N1 2.194(19) 173 ?
C1 N1 1.10(3) . ?
Zn2 N2 2.16(3) 51 ?
Zn2 N2 2.16(3) 28 ?
Zn2 N2 2.16(3) 74 ?
Zn2 N2 2.16(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
Mo1 Mo1 Mo1 90.0 101 5 ?
Mo1 Mo1 Mo1 60.0 101 9 ?
Mo1 Mo1 Mo1 60.0 5 9 ?
Mo1 Mo1 Mo1 60.0 101 105 ?
Mo1 Mo1 Mo1 60.0 5 105 ?
Mo1 Mo1 Mo1 90.000(1) 9 105 ?
S1 Mo1 Mo1 117.03(7) . 101 ?
S1 Mo1 Mo1 57.08(6) 99 101 ?
S1 Mo1 Mo1 117.03(7) 98 101 ?
S1 Mo1 Mo1 57.08(6) 4 101 ?
S1 Mo1 Mo1 57.08(6) . 5 ?
S1 Mo1 Mo1 117.03(7) 99 5 ?
S1 Mo1 Mo1 57.08(6) 98 5 ?
S1 Mo1 Mo1 117.03(7) 4 5 ?
S1 Mo1 Mo1 117.03(7) . 9 ?
S1 Mo1 Mo1 117.03(7) 99 9 ?
S1 Mo1 Mo1 57.08(6) 98 9 ?
S1 Mo1 Mo1 57.08(6) 4 9 ?
S1 Mo1 Mo1 57.08(6) . 105 ?
S1 Mo1 Mo1 57.08(6) 99 105 ?
S1 Mo1 Mo1 117.03(7) 98 105 ?
S1 Mo1 Mo1 117.03(7) 4 105 ?
S1 Mo1 S1 89.773(10) . 99 ?
S1 Mo1 S1 89.773(10) . 98 ?
S1 Mo1 S1 172.78(16) 99 98 ?
S1 Mo1 S1 172.78(16) . 4 ?
S1 Mo1 S1 89.773(10) 99 4 ?
S1 Mo1 S1 89.772(10) 98 4 ?
C1 Mo1 Mo1 135.0 . 101 ?
C1 Mo1 Mo1 135.0 . 5 ?
C1 Mo1 Mo1 135.0 . 9 ?
C1 Mo1 Mo1 135.0 . 105 ?
C1 Mo1 S1 93.61(8) . . ?
C1 Mo1 S1 93.61(8) . 99 ?
C1 Mo1 S1 93.61(8) . 98 ?
C1 Mo1 S1 93.61(8) . 4 ?
Mo1 S1 Mo1 65.85(13) . 105 ?
Mo1 S1 Mo1 65.85(13) . 5 ?
Mo1 S1 Mo1 65.85(13) 105 5 ?
N1 Zn1 N1 90.0 153 . ?
N1 Zn1 N1 90.0 153 97_655 ?
N1 Zn1 N1 180.0 . 97_655 ?
N1 Zn1 N1 180.0 153 57_554 ?
N1 Zn1 N1 90.0 . 57_554 ?
N1 Zn1 N1 90.0 97_655 57_554 ?
N1 Zn1 N1 90.0 153 77_545 ?
N1 Zn1 N1 90.0 . 77_545 ?
N1 Zn1 N1 90.0 97_655 77_545 ?
N1 Zn1 N1 90.0 57_554 77_545 ?
N1 Zn1 N1 90.0 153 173 ?
N1 Zn1 N1 90.0 . 173 ?
N1 Zn1 N1 90.0 97_655 173 ?
N1 Zn1 N1 90.0 57_554 173 ?
N1 Zn1 N1 180.0 77_545 173 ?
N1 C1 Mo1 180.0 . . ?
C1 N1 Zn1 180.0 . . ?
N2 Zn2 N2 109.471(1) 51 28 ?
N2 Zn2 N2 109.5 51 74 ?
N2 Zn2 N2 109.474(2) 28 74 ?
N2 Zn2 N2 109.472(1) 51 . ?
N2 Zn2 N2 109.469(3) 28 . ?
N2 Zn2 N2 109.469(1) 74 . ?

_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    4.090
_refine_diff_density_min   -3.959
_refine_diff_density_rms    0.366
