_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_1

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_structural
 '[Zn(NH3)4]8Zn[Re3Mo3S8(CN)6]3*9H2O'
_chemical_formula_sum
 'C18 H114 Mo9 N50 O9 Re9 S24 Zn9'
_chemical_formula_weight          5072.62

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     'Pm-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, -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'

_cell_length_a                    14.9831(3)
_cell_length_b                    14.9831(3)
_cell_length_c                    14.9831(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      3363.61(12)
_cell_formula_units_Z             1
_cell_measurement_temperature     150.0(2)
_cell_measurement_reflns_used     1341
_cell_measurement_theta_min       2.3544
_cell_measurement_theta_max       29.5731

_exptl_crystal_description        'truncated cube'
_exptl_crystal_colour             brown
_exptl_crystal_size_max           0.12
_exptl_crystal_size_mid           0.11
_exptl_crystal_size_min           0.07
_exptl_crystal_density_meas        none
_exptl_crystal_density_diffrn     2.504
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2351
_exptl_absorpt_coefficient_mu     10.850
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.2277
_exptl_absorpt_correction_T_max   0.2657
_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 Apex2 Duo CCD 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             6480
_diffrn_reflns_av_R_equivalents   0.0483
_diffrn_reflns_av_sigmaI/netI     0.0302
_diffrn_reflns_limit_h_min        -3
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          1.92
_diffrn_reflns_theta_max          30.50
_reflns_number_total              1090
_reflns_number_gt                 855
_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^)+(0.0635P)^2^+36.1307P] 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     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1090
_refine_ls_number_parameters      47
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0534
_refine_ls_R_factor_gt            0.0380
_refine_ls_wR_factor_ref          0.1327
_refine_ls_wR_factor_gt           0.1217
_refine_ls_goodness_of_fit_ref    1.123
_refine_ls_restrained_S_all       1.123
_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 0.41241(3) 0.41241(3) 0.0000 0.0215(2) Uani 0.50 4 d SP . .
Re1 Re 0.41241(3) 0.41241(3) 0.0000 0.0215(2) Uani 0.50 4 d SP . .
Mo2 Mo 0.5000 0.5000 0.12370(6) 0.0179(2) Uani 0.50 8 d SP . .
Re2 Re 0.5000 0.5000 0.12370(6) 0.0179(2) Uani 0.50 8 d SP . .
S1 S 0.5000 0.33825(17) 0.11540(17) 0.0275(5) Uani 1 2 d S . .
C1 C 0.3112(6) 0.3112(6) 0.0000 0.029(3) Uani 1 4 d S . .
N1 N 0.2566(7) 0.2566(7) 0.0000 0.048(4) Uani 1 4 d S . .
C2 C 0.5000 0.5000 0.2684(17) 0.041(5) Uani 1 8 d S . .
N2 N 0.5000 0.5000 0.3434(18) 0.071(8) Uani 1 8 d S . .
Zn1 Zn 0.5000 0.5000 0.5000 0.066(3) Uani 1 48 d S . .
Zn2 Zn 0.26125(10) 0.26125(10) 0.26125(10) 0.0405(6) Uani 1 6 d S . .
N3 N 0.1850(5) 0.1850(5) 0.3392(6) 0.040(2) Uani 1 2 d S . .
H3A H 0.1499 0.1495 0.3047 0.060 Uiso 1 2 calc SR . .
H3B H 0.1500 0.2203 0.3741 0.060 Uiso 0.50 1 calc PR . .
H3C H 0.2203 0.1504 0.3745 0.060 Uiso 0.50 1 calc PR . .
N4 N 0.3399(9) 0.3399(9) 0.3399(9) 0.093(9) Uani 1 6 d S . .
H4A H 0.3740 0.3759 0.3048 0.140 Uiso 0.33 2 calc SPR . .
H4B H 0.3759 0.3048 0.3740 0.140 Uiso 0.33 2 calc SPR . .
H4C H 0.3048 0.3740 0.3759 0.140 Uiso 0.33 2 calc SPR . .
O1W O 0.5000 0.131(2) 0.0000 0.087(12) Uani 0.50 4 d SP . .
O2W O 0.128(3) 0.128(3) 0.0000 0.08(2) Uiso 0.25 4 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 0.0215(3) 0.0215(3) 0.0216(4) 0.000 0.000 -0.0014(2)
Re1 0.0215(3) 0.0215(3) 0.0216(4) 0.000 0.000 -0.0014(2)
Mo2 0.0189(3) 0.0189(3) 0.0160(4) 0.000 0.000 0.000
Re2 0.0189(3) 0.0189(3) 0.0160(4) 0.000 0.000 0.000
S1 0.0308(12) 0.0234(11) 0.0283(12) 0.0060(9) 0.000 0.000
C1 0.035(5) 0.035(5) 0.017(6) 0.000 0.000 -0.013(6)
N1 0.054(6) 0.054(6) 0.036(8) 0.000 0.000 -0.013(8)
C2 0.040(8) 0.040(8) 0.043(13) 0.000 0.000 0.000
N2 0.086(13) 0.086(13) 0.041(14) 0.000 0.000 0.000
Zn1 0.066(3) 0.066(3) 0.066(3) 0.000 0.000 0.000
Zn2 0.0405(6) 0.0405(6) 0.0405(6) -0.0010(6) -0.0010(6) -0.0010(6)
N3 0.043(3) 0.043(3) 0.035(5) 0.007(3) 0.007(3) 0.019(4)
N4 0.093(9) 0.093(9) 0.093(9) -0.024(8) -0.024(8) -0.024(8)
O1W 0.14(3) 0.043(18) 0.08(3) 0.000 0.000 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 2.6248(10) 27_565 ?
Mo1 Mo1 2.6248(10) 3_655 ?
Mo1 Mo2 2.6230(8) . ?
Mo1 Mo2 2.6230(8) 25_665 ?
Mo1 S1 2.439(2) 38 ?
Mo1 S1 2.439(2) 13 ?
Mo1 S1 2.439(2) 26 ?
Mo1 S1 2.439(2) . ?
Mo1 C1 2.145(14) . ?
Mo2 Mo1 2.6230(8) 27_565 ?
Mo2 Mo1 2.6230(8) 25_665 ?
Mo2 Mo1 2.6230(8) 3_655 ?
Mo2 S1 2.427(3) 38 ?
Mo2 S1 2.427(2) 2_665 ?
Mo2 S1 2.427(2) . ?
Mo2 S1 2.427(3) 37_665 ?
Mo2 C2 2.17(3) . ?
S1 Mo1 2.439(2) 3_655 ?
C1 N1 1.16(2) . ?
C2 N2 1.12(3) . ?
N2 Zn1 2.35(3) . ?
Zn1 N2 2.35(3) 9 ?
Zn1 N2 2.35(3) 29_666 ?
Zn1 N2 2.35(3) 25_666 ?
Zn1 N2 2.35(3) 33_666 ?
Zn1 N2 2.35(3) 5 ?
Zn2 N3 1.994(10) . ?
Zn2 N3 1.994(10) 9 ?
Zn2 N3 1.994(10) 5 ?
Zn2 N4 2.04(2) . ?

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 27_565 3_655 ?
Mo2 Mo1 Mo1 59.977(11) . 27_565 ?
Mo2 Mo1 Mo1 59.977(11) 25_665 27_565 ?
Mo2 Mo1 Mo1 59.978(11) . 3_655 ?
Mo2 Mo1 Mo1 59.979(11) 25_665 3_655 ?
Mo2 Mo1 Mo2 89.92(4) . 25_665 ?
S1 Mo1 Mo1 57.44(3) 38 27_565 ?
S1 Mo1 Mo1 57.44(3) 13 27_565 ?
S1 Mo1 Mo1 117.11(6) 26 27_565 ?
S1 Mo1 Mo1 117.11(6) . 27_565 ?
S1 Mo1 Mo1 117.11(6) 38 3_655 ?
S1 Mo1 Mo1 117.11(6) 13 3_655 ?
S1 Mo1 Mo1 57.44(3) 26 3_655 ?
S1 Mo1 Mo1 57.44(3) . 3_655 ?
S1 Mo1 Mo2 57.16(6) 38 . ?
S1 Mo1 Mo2 117.37(4) 13 . ?
S1 Mo1 Mo2 117.37(4) 26 . ?
S1 Mo1 Mo2 57.16(6) . . ?
S1 Mo1 Mo2 117.37(4) 38 25_665 ?
S1 Mo1 Mo2 57.16(6) 13 25_665 ?
S1 Mo1 Mo2 57.16(6) 26 25_665 ?
S1 Mo1 Mo2 117.37(4) . 25_665 ?
S1 Mo1 S1 90.31(11) 38 13 ?
S1 Mo1 S1 173.31(9) 38 26 ?
S1 Mo1 S1 89.30(11) 13 26 ?
S1 Mo1 S1 89.30(11) 38 . ?
S1 Mo1 S1 173.31(9) 13 . ?
S1 Mo1 S1 90.31(11) 26 . ?
C1 Mo1 Mo1 135.0 . 27_565 ?
C1 Mo1 Mo1 135.0 . 3_655 ?
C1 Mo1 Mo2 135.039(19) . . ?
C1 Mo1 Mo2 135.039(19) . 25_665 ?
C1 Mo1 S1 93.35(4) . 38 ?
C1 Mo1 S1 93.35(4) . 13 ?
C1 Mo1 S1 93.34(4) . 26 ?
C1 Mo1 S1 93.35(4) . . ?
Mo1 Mo2 Mo1 60.04(2) 27_565 . ?
Mo1 Mo2 Mo1 60.05(2) 27_565 25_665 ?
Mo1 Mo2 Mo1 90.08(4) . 25_665 ?
Mo1 Mo2 Mo1 90.08(4) 27_565 3_655 ?
Mo1 Mo2 Mo1 60.05(2) . 3_655 ?
Mo1 Mo2 Mo1 60.04(2) 25_665 3_655 ?
S1 Mo2 Mo1 57.59(5) 38 27_565 ?
S1 Mo2 Mo1 57.59(5) 2_665 27_565 ?
S1 Mo2 Mo1 117.61(6) . 27_565 ?
S1 Mo2 Mo1 117.61(6) 37_665 27_565 ?
S1 Mo2 Mo1 57.59(5) 38 . ?
S1 Mo2 Mo1 117.61(6) 2_665 . ?
S1 Mo2 Mo1 57.59(5) . . ?
S1 Mo2 Mo1 117.61(6) 37_665 . ?
S1 Mo2 Mo1 117.61(6) 38 25_665 ?
S1 Mo2 Mo1 57.59(5) 2_665 25_665 ?
S1 Mo2 Mo1 117.61(6) . 25_665 ?
S1 Mo2 Mo1 57.59(5) 37_665 25_665 ?
S1 Mo2 Mo1 117.61(6) 38 3_655 ?
S1 Mo2 Mo1 117.61(6) 2_665 3_655 ?
S1 Mo2 Mo1 57.59(5) . 3_655 ?
S1 Mo2 Mo1 57.59(5) 37_665 3_655 ?
S1 Mo2 S1 89.848(7) 38 2_665 ?
S1 Mo2 S1 89.850(7) 38 . ?
S1 Mo2 S1 174.12(13) 2_665 . ?
S1 Mo2 S1 174.12(13) 38 37_665 ?
S1 Mo2 S1 89.849(7) 2_665 37_665 ?
S1 Mo2 S1 89.850(7) . 37_665 ?
C2 Mo2 Mo1 134.962(19) . 27_565 ?
C2 Mo2 Mo1 134.961(19) . . ?
C2 Mo2 Mo1 134.961(19) . 25_665 ?
C2 Mo2 Mo1 134.960(19) . 3_655 ?
C2 Mo2 S1 92.94(6) . 38 ?
C2 Mo2 S1 92.94(6) . 2_665 ?
C2 Mo2 S1 92.94(6) . . ?
C2 Mo2 S1 92.94(6) . 37_665 ?
Mo1 S1 Mo1 65.12(7) . 3_655 ?
Mo2 S1 Mo1 65.25(6) . . ?
Mo2 S1 Mo1 65.25(6) . 3_655 ?
N1 C1 Mo1 180.0(12) . . ?
N2 C2 Mo2 180.000(4) . . ?
C2 N2 Zn1 180.000(3) . . ?
N2 Zn1 N2 90.000(2) . 9 ?
N2 Zn1 N2 90.0 . 29_666 ?
N2 Zn1 N2 90.001(1) 9 29_666 ?
N2 Zn1 N2 179.999(1) . 25_666 ?
N2 Zn1 N2 90.001(1) 9 25_666 ?
N2 Zn1 N2 90.000(2) 29_666 25_666 ?
N2 Zn1 N2 90.0 . 33_666 ?
N2 Zn1 N2 179.999(3) 9 33_666 ?
N2 Zn1 N2 90.000(4) 29_666 33_666 ?
N2 Zn1 N2 89.999(2) 25_666 33_666 ?
N2 Zn1 N2 90.000(4) . 5 ?
N2 Zn1 N2 90.000(5) 9 5 ?
N2 Zn1 N2 179.999(1) 29_666 5 ?
N2 Zn1 N2 90.0 25_666 5 ?
N2 Zn1 N2 89.999(1) 33_666 5 ?
N3 Zn2 N3 110.1(3) . 9 ?
N3 Zn2 N3 110.1(3) . 5 ?
N3 Zn2 N3 110.1(3) 9 5 ?
N3 Zn2 N4 108.9(3) . . ?
N3 Zn2 N4 108.9(3) 9 . ?
N3 Zn2 N4 108.9(3) 5 . ?

_diffrn_measured_fraction_theta_max    0.999
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    2.629
_refine_diff_density_min   -7.980
_refine_diff_density_rms    0.273
