 
data_1 
_publ_requested_journal        'RSC Advances'
_publ_contact_author_name       'Yuri V. Mironov'
_publ_contact_author_address     
;Nikolaev Institute of Inorganic Chemistry,
SB Russian Academy of Sciences, 3,
Akad. Lavrentiev prospekt, 630090, Novosibirsk, 
Russian Federation 
;
_publ_contact_author_email         yuri@niic.nsc.ru
_publ_contact_author_phone       7(383)3309253
_publ_contact_author_fax         7(383)3309489
loop_
_publ_author_name
_publ_author_address

'Mironov, Y. V.'
;Nikolaev Institute of Inorganic Chemistry,
SB Russian Academy of Sciences, 3,
Akad. Lavrentiev prospekt, 630090 Novosibirsk, 
Russian Federation 

Novosibirsk State University, 2, 
Pirogova street, 630090 Novosibirsk, Russian Federation
;
'Brylev, K. A.'
;Nikolaev Institute of Inorganic Chemistry,
SB Russian Academy of Sciences, 3,
Akad. Lavrentiev prospekt, 630090 Novosibirsk, 
Russian Federation 

Novosibirsk State University, 2, 
Pirogova street, 630090 Novosibirsk, Russian Federation
;
'Smolentsev, A. I.'
;Nikolaev Institute of Inorganic Chemistry,
SB Russian Academy of Sciences, 3,
Akad. Lavrentiev prospekt, 630090 Novosibirsk, 
Russian Federation 

Novosibirsk State University, 2, 
Pirogova street, 630090 Novosibirsk, Russian Federation
;
'Ermolaev, A. V.'
;Nikolaev Institute of Inorganic Chemistry,
SB Russian Academy of Sciences, 3,
Akad. Lavrentiev prospekt, 630090 Novosibirsk, 
Russian Federation 
;
'Fedorov, V. E.'
;Nikolaev Institute of Inorganic Chemistry,
SB Russian Academy of Sciences, 3,
Akad. Lavrentiev prospekt, 630090 Novosibirsk, 
Russian Federation 

Novosibirsk State University, 2, 
Pirogova street, 630090 Novosibirsk, Russian Federation
;
'Kitamura, N.'
;Department of Chemistry, Graduate School of Science, 
Hokkaido University, 060-0810 Sapporo, Japan 
;
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety 'C2 H4 N2 O4 Re6 S8, 4(H2 O), 2.67(Cs), 1.33(K)'
_chemical_formula_sum 'C2 H12 Cs2.67 K1.33 N2 O8 Re6 S8' 
_chemical_formula_weight          1972.38 
 
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' 
 'Cs'  'Cs'  -0.3680   2.1192 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'K'  'K'   0.2009   0.2494 
 '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' 
 'Re'  'Re'  -1.0185   7.2310 
 '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' 
 
_symmetry_cell_setting            Cubic 
_symmetry_space_group_name_H-M    'P m -3 m' 
_symmetry_space_group_name_Hall    '-P 4 2 3' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x, z' 
 '-x, -y, z' 
 'y, -x, z' 
 'x, -z, y' 
 'x, -y, -z' 
 'x, z, -y' 
 'z, y, -x' 
 '-x, y, -z' 
 '-z, y, x' 
 'z, x, y' 
 'y, z, x' 
 '-y, -z, x' 
 'z, -x, -y' 
 '-y, z, -x' 
 '-z, -x, y' 
 '-z, x, -y' 
 'y, -z, -x' 
 'y, x, -z' 
 '-y, -x, -z' 
 '-x, z, y' 
 '-x, -z, -y' 
 'z, -y, x' 
 '-z, -y, -x' 
 '-x, -y, -z' 
 'y, -x, -z' 
 'x, y, -z' 
 '-y, x, -z' 
 '-x, z, -y' 
 '-x, y, z' 
 '-x, -z, y' 
 '-z, -y, x' 
 'x, -y, z' 
 'z, -y, -x' 
 '-z, -x, -y' 
 '-y, -z, -x' 
 'y, z, -x' 
 '-z, x, y' 
 'y, -z, x' 
 'z, x, -y' 
 'z, -x, y' 
 '-y, z, x' 
 '-y, -x, z' 
 'y, x, z' 
 'x, -z, -y' 
 'x, z, y' 
 '-z, y, -x' 
 'z, y, x' 
 
_cell_length_a                    13.5676(13) 
_cell_length_b                    13.5676(13) 
_cell_length_c                    13.5676(13) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2497.5(4) 
_cell_formula_units_Z             3 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used    1123
_cell_measurement_theta_min        2.60
_cell_measurement_theta_max       27.65
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             orange 
_exptl_crystal_size_max           0.10 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.06 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.934 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2556 
_exptl_absorpt_coefficient_mu     25.289 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.1865 
_exptl_absorpt_correction_T_max   0.3122 
_exptl_absorpt_process_details    'SADABS' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       120(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 Nonius X8Apex CCD area-detector'
_diffrn_measurement_method        'φ scans'
_diffrn_detector_area_resol_mean  25
_diffrn_standards_number          0
_diffrn_reflns_number             4166 
_diffrn_reflns_av_R_equivalents   0.0360 
_diffrn_reflns_av_sigmaI/netI     0.0220 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -7 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        1 
_diffrn_reflns_theta_min          2.12 
_diffrn_reflns_theta_max          27.46 
_reflns_number_total              634 
_reflns_number_gt                 525 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0763P)²+28.8702P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     . 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          634 
_refine_ls_number_parameters      40 
_refine_ls_number_restraints      27 
_refine_ls_R_factor_all           0.0544 
_refine_ls_R_factor_gt            0.0433 
_refine_ls_wR_factor_ref          0.1295 
_refine_ls_wR_factor_gt           0.1214 
_refine_ls_goodness_of_fit_ref    1.097 
_refine_ls_restrained_S_all       1.097 
_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 
Re1 Re 0.40488(5) 0.40488(5) 0.0000 0.0455(4) Uani 1 4 d S . . 
Cs1 Cs 0.24773(17) 0.75227(17) 0.24773(17) 0.0682(9) Uani 0.60 6 d SP . 1 
K1 K 0.201(5) 0.0000 0.0000 0.079(17) Uani 0.17 8 d SP . . 
S1 S 0.3229(3) 0.5000 0.1254(3) 0.0577(12) Uani 1 2 d S . . 
O1 O 0.2971(14) 0.2971(14) 0.0000 0.095(7) Uani 0.50 4 d SP A 1 
N1 N 0.2400(16) 0.2400(16) 0.0000 0.095(7) Uani 0.50 4 d SPD A 2 
C1 C 0.2971(14) 0.2971(14) 0.0000 0.095(7) Uani 0.50 4 d SPDU A 2 
O3W O 0.424(12) -0.083(4) 0.083(4) 0.117(10) Uani 0.13 2 d SPD . . 
Re2 Re 0.5000 0.5000 0.13503(8) 0.0368(4) Uani 1 8 d S . . 
Cs2 Cs 0.3463(3) 0.6537(3) 0.3463(3) 0.0682(14) Uani 0.40 6 d SPD . 2 
K2 K 0.5000 0.069(2) -0.069(2) 0.117(10) Uani 0.25 4 d SPDU . . 
O2 O 0.5000 0.5000 0.2845(14) 0.044(5) Uani 1 8 d S . . 
O1W O 0.391(2) 0.609(2) 0.391(2) 0.0682(14) Uani 0.60 6 d SPU . . 
O2W O 0.2200(9) 0.7800(9) 0.2200(9) 0.0682(9) Uani 0.40 6 d SPDU . 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 
Re1 O1 2.07(3) . ? 
Re1 S1 2.407(3) 27 ? 
Re1 S1 2.407(3) 2_655 ? 
Re1 S1 2.407(3) 28_655 ? 
Re1 S1 2.407(3) . ? 
Re1 Re1 2.5810(13) 26_565 ? 
Re1 Re1 2.5811(13) 2_655 ? 
Re1 Re2 2.5860(10) . ? 
Re1 Re2 2.5860(10) 25_665 ? 
Re1 Cs1 4.5154(9) 28_655 ? 
Re1 Cs1 4.5155(9) 2_655 ? 
Cs1 O1W 3.36(5) . ? 
Cs1 O1 3.492(7) 26_565 ? 
Cs1 O1 3.492(7) 32_565 ? 
Cs1 O1 3.492(7) 5_565 ? 
Cs1 S1 3.938(3) . ? 
Cs1 S1 3.938(3) 23_565 ? 
Cs1 S1 3.938(3) 4_565 ? 
Cs1 S1 3.938(3) 13_665 ? 
Cs1 S1 3.938(3) 14_566 ? 
Cs1 S1 3.938(3) 5_565 ? 
Cs1 Re1 4.5155(9) 26_565 ? 
Cs1 Re1 4.5155(9) 32_565 ? 
K1 N1 3.30(3) 7 ? 
K1 N1 3.30(3) . ? 
K1 N1 3.30(3) 26 ? 
K1 N1 3.30(3) 5 ? 
K1 O3W 3.43(18) 27 ? 
K1 O3W 3.43(18) 7 ? 
K1 O3W 3.43(18) 6 ? 
K1 O3W 3.43(18) . ? 
K1 K1 3.86(10) 26 ? 
K1 K1 3.86(10) 32 ? 
K1 K1 3.86(10) 8 ? 
K1 K1 3.86(10) 2 ? 
S1 Re2 2.406(4) . ? 
S1 Re1 2.407(3) 26_565 ? 
S1 K2 3.53(3) 26_565 ? 
S1 Cs2 3.665(4) 2_655 ? 
S1 Cs2 3.665(4) . ? 
S1 Cs1 3.939(3) 2_655 ? 
O1 Cs1 3.492(7) 28_655 ? 
O1 Cs1 3.492(7) 2_655 ? 
N1 K1 3.30(3) 2 ? 
O3W K2 1.06(14) 25_655 ? 
O3W K2 2.31(4) 3_655 ? 
O3W K2 2.31(4) 27 ? 
O3W K2 3.10(2) . ? 
Re2 O2 2.028(19) . ? 
Re2 S1 2.406(4) 4_565 ? 
Re2 S1 2.406(4) 2_655 ? 
Re2 S1 2.406(5) 3_665 ? 
Re2 Re1 2.5859(10) 26_565 ? 
Re2 Re1 2.5860(10) 25_665 ? 
Re2 Re1 2.5860(10) 2_655 ? 
Re2 Cs2 4.1126(15) 3_665 ? 
Re2 Cs2 4.1126(15) 4_565 ? 
Re2 Cs2 4.1126(15) 2_655 ? 
Cs2 O1W 1.04(5) . ? 
Cs2 O2W 2.97(2) . ? 
Cs2 O2 3.066(7) 5_565 ? 
Cs2 O2 3.066(7) . ? 
Cs2 O2 3.066(7) 8_556 ? 
Cs2 S1 3.665(4) 4_565 ? 
Cs2 S1 3.665(4) 23_565 ? 
Cs2 S1 3.665(4) 13_665 ? 
Cs2 S1 3.665(4) 5_565 ? 
Cs2 S1 3.665(4) 14_566 ? 
Cs2 O1W 3.67(2) 4_565 ? 
K2 O3W 1.06(14) 25_655 ? 
K2 O3W 1.06(14) 6 ? 
K2 K2 1.88(6) 3_655 ? 
K2 K2 1.88(6) 27 ? 
K2 O3W 2.31(4) 31_655 ? 
K2 O3W 2.31(4) 3_655 ? 
K2 O3W 2.31(4) 27 ? 
K2 O3W 2.31(4) 7 ? 
K2 K2 2.65(8) 25_655 ? 
K2 O3W 3.10(2) 30_655 ? 
K2 S1 3.53(3) 37 ? 
O2 Cs2 3.066(7) 3_665 ? 
O2 Cs2 3.066(7) 4_565 ? 
O2 Cs2 3.066(7) 2_655 ? 
O1W Cs2 3.67(2) 2_655 ? 
O1W Cs2 3.67(2) 4_565 ? 
O1W Cs2 3.67(2) 27_556 ? 
 
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 
O1 Re1 S1 93.00(8) . 27 ? 
O1 Re1 S1 93.00(8) . 2_655 ? 
S1 Re1 S1 174.00(16) 27 2_655 ? 
O1 Re1 S1 93.00(8) . 28_655 ? 
S1 Re1 S1 89.78(18) 27 28_655 ? 
S1 Re1 S1 89.90(17) 2_655 28_655 ? 
O1 Re1 S1 93.00(8) . . ? 
S1 Re1 S1 89.90(17) 27 . ? 
S1 Re1 S1 89.78(18) 2_655 . ? 
S1 Re1 S1 174.00(16) 28_655 . ? 
O1 Re1 Re1 135.0 . 26_565 ? 
S1 Re1 Re1 57.58(5) 27 26_565 ? 
S1 Re1 Re1 117.52(10) 2_655 26_565 ? 
S1 Re1 Re1 117.52(10) 28_655 26_565 ? 
S1 Re1 Re1 57.58(5) . 26_565 ? 
O1 Re1 Re1 134.999(1) . 2_655 ? 
S1 Re1 Re1 117.52(10) 27 2_655 ? 
S1 Re1 Re1 57.58(5) 2_655 2_655 ? 
S1 Re1 Re1 57.58(5) 28_655 2_655 ? 
S1 Re1 Re1 117.52(10) . 2_655 ? 
Re1 Re1 Re1 90.0 26_565 2_655 ? 
O1 Re1 Re2 134.89(2) . . ? 
S1 Re1 Re2 117.62(6) 27 . ? 
S1 Re1 Re2 57.49(10) 2_655 . ? 
S1 Re1 Re2 117.62(6) 28_655 . ? 
S1 Re1 Re2 57.49(10) . . ? 
Re1 Re1 Re2 60.063(13) 26_565 . ? 
Re1 Re1 Re2 60.064(13) 2_655 . ? 
O1 Re1 Re2 134.89(2) . 25_665 ? 
S1 Re1 Re2 57.49(10) 27 25_665 ? 
S1 Re1 Re2 117.62(6) 2_655 25_665 ? 
S1 Re1 Re2 57.49(10) 28_655 25_665 ? 
S1 Re1 Re2 117.62(6) . 25_665 ? 
Re1 Re1 Re2 60.063(13) 26_565 25_665 ? 
Re1 Re1 Re2 60.064(13) 2_655 25_665 ? 
Re2 Re1 Re2 90.22(5) . 25_665 ? 
O1 Re1 Cs1 48.10(5) . 28_655 ? 
S1 Re1 Cs1 60.60(6) 27 28_655 ? 
S1 Re1 Cs1 124.11(11) 2_655 28_655 ? 
S1 Re1 Cs1 60.60(6) 28_655 28_655 ? 
S1 Re1 Cs1 124.12(11) . 28_655 ? 
Re1 Re1 Cs1 118.18(3) 26_565 28_655 ? 
Re1 Re1 Cs1 118.18(3) 2_655 28_655 ? 
Re2 Re1 Cs1 177.01(6) . 28_655 ? 
Re2 Re1 Cs1 86.79(5) 25_665 28_655 ? 
O1 Re1 Cs1 48.10(5) . 2_655 ? 
S1 Re1 Cs1 124.12(11) 27 2_655 ? 
S1 Re1 Cs1 60.60(6) 2_655 2_655 ? 
S1 Re1 Cs1 124.11(11) 28_655 2_655 ? 
S1 Re1 Cs1 60.60(6) . 2_655 ? 
Re1 Re1 Cs1 118.18(3) 26_565 2_655 ? 
Re1 Re1 Cs1 118.18(3) 2_655 2_655 ? 
Re2 Re1 Cs1 86.79(5) . 2_655 ? 
Re2 Re1 Cs1 177.01(6) 25_665 2_655 ? 
Cs1 Re1 Cs1 96.21(10) 28_655 2_655 ? 
O1W Cs1 O1 109.5(4) . 26_565 ? 
O1W Cs1 O1 109.5(4) . 32_565 ? 
O1 Cs1 O1 109.4(4) 26_565 32_565 ? 
O1W Cs1 O1 109.5(4) . 5_565 ? 
O1 Cs1 O1 109.4(4) 26_565 5_565 ? 
O1 Cs1 O1 109.4(4) 32_565 5_565 ? 
O1W Cs1 S1 65.93(8) . . ? 
O1 Cs1 S1 51.5(4) 26_565 . ? 
O1 Cs1 S1 99.40(17) 32_565 . ? 
O1 Cs1 S1 150.18(12) 5_565 . ? 
O1W Cs1 S1 65.93(8) . 23_565 ? 
O1 Cs1 S1 99.40(17) 26_565 23_565 ? 
O1 Cs1 S1 51.5(4) 32_565 23_565 ? 
O1 Cs1 S1 150.18(12) 5_565 23_565 ? 
S1 Cs1 S1 57.53(11) . 23_565 ? 
O1W Cs1 S1 65.93(8) . 4_565 ? 
O1 Cs1 S1 51.5(4) 26_565 4_565 ? 
O1 Cs1 S1 150.18(12) 32_565 4_565 ? 
O1 Cs1 S1 99.40(17) 5_565 4_565 ? 
S1 Cs1 S1 51.11(12) . 4_565 ? 
S1 Cs1 S1 104.51(9) 23_565 4_565 ? 
O1W Cs1 S1 65.93(8) . 13_665 ? 
O1 Cs1 S1 99.40(17) 26_565 13_665 ? 
O1 Cs1 S1 150.18(12) 32_565 13_665 ? 
O1 Cs1 S1 51.5(4) 5_565 13_665 ? 
S1 Cs1 S1 104.51(9) . 13_665 ? 
S1 Cs1 S1 131.73(16) 23_565 13_665 ? 
S1 Cs1 S1 57.53(11) 4_565 13_665 ? 
O1W Cs1 S1 65.93(8) . 14_566 ? 
O1 Cs1 S1 150.18(12) 26_565 14_566 ? 
O1 Cs1 S1 51.5(4) 32_565 14_566 ? 
O1 Cs1 S1 99.40(17) 5_565 14_566 ? 
S1 Cs1 S1 104.51(9) . 14_566 ? 
S1 Cs1 S1 51.11(12) 23_565 14_566 ? 
S1 Cs1 S1 131.73(16) 4_565 14_566 ? 
S1 Cs1 S1 104.51(9) 13_665 14_566 ? 
O1W Cs1 S1 65.93(8) . 5_565 ? 
O1 Cs1 S1 150.18(12) 26_565 5_565 ? 
O1 Cs1 S1 99.40(17) 32_565 5_565 ? 
O1 Cs1 S1 51.5(4) 5_565 5_565 ? 
S1 Cs1 S1 131.73(16) . 5_565 ? 
S1 Cs1 S1 104.51(9) 23_565 5_565 ? 
S1 Cs1 S1 104.51(9) 4_565 5_565 ? 
S1 Cs1 S1 51.11(12) 13_665 5_565 ? 
S1 Cs1 S1 57.53(11) 14_566 5_565 ? 
O1W Cs1 Re1 83.37(5) . 26_565 ? 
O1 Cs1 Re1 26.2(4) 26_565 26_565 ? 
O1 Cs1 Re1 120.44(3) 32_565 26_565 ? 
O1 Cs1 Re1 120.44(3) 5_565 26_565 ? 
S1 Cs1 Re1 32.17(5) . 26_565 ? 
S1 Cs1 Re1 88.94(6) 23_565 26_565 ? 
S1 Cs1 Re1 32.17(5) 4_565 26_565 ? 
S1 Cs1 Re1 88.94(6) 13_665 26_565 ? 
S1 Cs1 Re1 136.36(9) 14_566 26_565 ? 
S1 Cs1 Re1 136.36(9) 5_565 26_565 ? 
O1W Cs1 Re1 83.37(5) . 32_565 ? 
O1 Cs1 Re1 120.44(3) 26_565 32_565 ? 
O1 Cs1 Re1 26.2(4) 32_565 32_565 ? 
O1 Cs1 Re1 120.44(3) 5_565 32_565 ? 
S1 Cs1 Re1 88.94(6) . 32_565 ? 
S1 Cs1 Re1 32.17(5) 23_565 32_565 ? 
S1 Cs1 Re1 136.36(9) 4_565 32_565 ? 
S1 Cs1 Re1 136.36(9) 13_665 32_565 ? 
S1 Cs1 Re1 32.17(5) 14_566 32_565 ? 
S1 Cs1 Re1 88.94(6) 5_565 32_565 ? 
Re1 Cs1 Re1 118.68(2) 26_565 32_565 ? 
N1 K1 N1 88.5(4) 7 . ? 
N1 K1 N1 88.5(4) 7 26 ? 
N1 K1 N1 162(3) . 26 ? 
N1 K1 N1 162(3) 7 5 ? 
N1 K1 N1 88.5(4) . 5 ? 
N1 K1 N1 88.5(4) 26 5 ? 
N1 K1 O3W 62.1(10) 7 27 ? 
N1 K1 O3W 100.6(17) . 27 ? 
N1 K1 O3W 62.1(10) 26 27 ? 
N1 K1 O3W 100.6(17) 5 27 ? 
N1 K1 O3W 100.5(17) 7 7 ? 
N1 K1 O3W 62.1(10) . 7 ? 
N1 K1 O3W 100.6(17) 26 7 ? 
N1 K1 O3W 62.1(10) 5 7 ? 
O3W K1 O3W 55.5(19) 27 7 ? 
N1 K1 O3W 62.1(10) 7 6 ? 
N1 K1 O3W 62.1(10) . 6 ? 
N1 K1 O3W 100.6(17) 26 6 ? 
N1 K1 O3W 100.5(17) 5 6 ? 
O3W K1 O3W 38.5(13) 27 6 ? 
O3W K1 O3W 38.5(13) 7 6 ? 
N1 K1 O3W 100.5(17) 7 . ? 
N1 K1 O3W 100.5(17) . . ? 
N1 K1 O3W 62.1(10) 26 . ? 
N1 K1 O3W 62.1(10) 5 . ? 
O3W K1 O3W 38.5(13) 27 . ? 
O3W K1 O3W 38.5(13) 7 . ? 
O3W K1 O3W 55.5(19) 6 . ? 
N1 K1 K1 96.5(9) 7 26 ? 
N1 K1 K1 144.2(13) . 26 ? 
N1 K1 K1 54.2(13) 26 26 ? 
N1 K1 K1 96.5(9) 5 26 ? 
O3W K1 K1 113.1(8) 27 26 ? 
O3W K1 K1 149.2(2) 7 26 ? 
O3W K1 K1 149.2(2) 6 26 ? 
O3W K1 K1 113.1(8) . 26 ? 
N1 K1 K1 144.2(13) 7 32 ? 
N1 K1 K1 96.5(9) . 32 ? 
N1 K1 K1 96.5(9) 26 32 ? 
N1 K1 K1 54.2(13) 5 32 ? 
O3W K1 K1 149.2(2) 27 32 ? 
O3W K1 K1 113.1(8) 7 32 ? 
O3W K1 K1 149.2(2) 6 32 ? 
O3W K1 K1 113.1(8) . 32 ? 
K1 K1 K1 60.0 26 32 ? 
N1 K1 K1 54.2(13) 7 8 ? 
N1 K1 K1 96.5(9) . 8 ? 
N1 K1 K1 96.5(9) 26 8 ? 
N1 K1 K1 144.2(13) 5 8 ? 
O3W K1 K1 113.1(8) 27 8 ? 
O3W K1 K1 149.2(2) 7 8 ? 
O3W K1 K1 113.1(8) 6 8 ? 
O3W K1 K1 149.2(2) . 8 ? 
K1 K1 K1 60.0 26 8 ? 
K1 K1 K1 90.000(1) 32 8 ? 
N1 K1 K1 96.5(9) 7 2 ? 
N1 K1 K1 54.2(13) . 2 ? 
N1 K1 K1 144.2(13) 26 2 ? 
N1 K1 K1 96.5(9) 5 2 ? 
O3W K1 K1 149.2(2) 27 2 ? 
O3W K1 K1 113.1(8) 7 2 ? 
O3W K1 K1 113.1(8) 6 2 ? 
O3W K1 K1 149.2(2) . 2 ? 
K1 K1 K1 90.0 26 2 ? 
K1 K1 K1 60.000(1) 32 2 ? 
K1 K1 K1 60.000(1) 8 2 ? 
Re2 S1 Re1 64.99(11) . . ? 
Re2 S1 Re1 64.99(11) . 26_565 ? 
Re1 S1 Re1 64.83(10) . 26_565 ? 
Re2 S1 K2 170.6(4) . 26_565 ? 
Re1 S1 K2 107.3(3) . 26_565 ? 
Re1 S1 K2 107.3(3) 26_565 26_565 ? 
Re2 S1 Cs2 82.47(12) . 2_655 ? 
Re1 S1 Cs2 103.46(8) . 2_655 ? 
Re1 S1 Cs2 147.44(18) 26_565 2_655 ? 
K2 S1 Cs2 105.2(3) 26_565 2_655 ? 
Re2 S1 Cs2 82.47(12) . . ? 
Re1 S1 Cs2 147.44(18) . . ? 
Re1 S1 Cs2 103.46(8) 26_565 . ? 
K2 S1 Cs2 105.2(3) 26_565 . ? 
Cs2 S1 Cs2 69.4(2) 2_655 . ? 
Re2 S1 Cs1 103.63(9) . . ? 
Re1 S1 Cs1 152.05(10) . . ? 
Re1 S1 Cs1 87.23(3) 26_565 . ? 
K2 S1 Cs1 80.70(18) 26_565 . ? 
Cs2 S1 Cs1 99.91(12) 2_655 . ? 
Cs2 S1 Cs1 35.24(12) . . ? 
Re2 S1 Cs1 103.62(9) . 2_655 ? 
Re1 S1 Cs1 87.23(3) . 2_655 ? 
Re1 S1 Cs1 152.05(10) 26_565 2_655 ? 
K2 S1 Cs1 80.70(18) 26_565 2_655 ? 
Cs2 S1 Cs1 35.23(12) 2_655 2_655 ? 
Cs2 S1 Cs1 99.91(12) . 2_655 ? 
Cs1 S1 Cs1 120.69(11) . 2_655 ? 
Re1 O1 Cs1 105.7(4) . 28_655 ? 
Re1 O1 Cs1 105.7(4) . 2_655 ? 
Cs1 O1 Cs1 148.5(8) 28_655 2_655 ? 
K1 N1 K1 72(3) . 2 ? 
K2 O3W K2 53(3) 25_655 3_655 ? 
K2 O3W K2 53(3) 25_655 27 ? 
K2 O3W K2 70(3) 3_655 27 ? 
K2 O3W K2 56(5) 25_655 . ? 
K2 O3W K2 37.1(14) 3_655 . ? 
K2 O3W K2 37.1(14) 27 . ? 
K2 O3W K1 137(7) 25_655 . ? 
K2 O3W K1 94(4) 3_655 . ? 
K2 O3W K1 94(4) 27 . ? 
K2 O3W K1 82(3) . . ? 
O2 Re2 S1 93.13(9) . 4_565 ? 
O2 Re2 S1 93.13(9) . . ? 
S1 Re2 S1 89.829(11) 4_565 . ? 
O2 Re2 S1 93.13(9) . 2_655 ? 
S1 Re2 S1 173.74(19) 4_565 2_655 ? 
S1 Re2 S1 89.829(11) . 2_655 ? 
O2 Re2 S1 93.13(9) . 3_665 ? 
S1 Re2 S1 89.829(11) 4_565 3_665 ? 
S1 Re2 S1 173.74(19) . 3_665 ? 
S1 Re2 S1 89.830(11) 2_655 3_665 ? 
O2 Re2 Re1 135.11(2) . 26_565 ? 
S1 Re2 Re1 57.52(7) 4_565 26_565 ? 
S1 Re2 Re1 57.52(7) . 26_565 ? 
S1 Re2 Re1 117.36(8) 2_655 26_565 ? 
S1 Re2 Re1 117.36(8) 3_665 26_565 ? 
O2 Re2 Re1 135.11(2) . . ? 
S1 Re2 Re1 117.36(8) 4_565 . ? 
S1 Re2 Re1 57.52(7) . . ? 
S1 Re2 Re1 57.52(7) 2_655 . ? 
S1 Re2 Re1 117.36(8) 3_665 . ? 
Re1 Re2 Re1 59.87(3) 26_565 . ? 
O2 Re2 Re1 135.11(2) . 25_665 ? 
S1 Re2 Re1 57.52(7) 4_565 25_665 ? 
S1 Re2 Re1 117.37(8) . 25_665 ? 
S1 Re2 Re1 117.36(8) 2_655 25_665 ? 
S1 Re2 Re1 57.52(7) 3_665 25_665 ? 
Re1 Re2 Re1 59.87(3) 26_565 25_665 ? 
Re1 Re2 Re1 89.78(5) . 25_665 ? 
O2 Re2 Re1 135.11(2) . 2_655 ? 
S1 Re2 Re1 117.36(8) 4_565 2_655 ? 
S1 Re2 Re1 117.36(8) . 2_655 ? 
S1 Re2 Re1 57.52(7) 2_655 2_655 ? 
S1 Re2 Re1 57.52(7) 3_665 2_655 ? 
Re1 Re2 Re1 89.78(5) 26_565 2_655 ? 
Re1 Re2 Re1 59.87(3) . 2_655 ? 
Re1 Re2 Re1 59.87(3) 25_665 2_655 ? 
O2 Re2 Cs2 45.82(10) . 3_665 ? 
S1 Re2 Cs2 122.98(9) 4_565 3_665 ? 
S1 Re2 Cs2 122.98(9) . 3_665 ? 
S1 Re2 Cs2 62.08(10) 2_655 3_665 ? 
S1 Re2 Cs2 62.08(9) 3_665 3_665 ? 
Re1 Re2 Cs2 179.07(10) 26_565 3_665 ? 
Re1 Re2 Cs2 119.59(6) . 3_665 ? 
Re1 Re2 Cs2 119.59(6) 25_665 3_665 ? 
Re1 Re2 Cs2 89.29(10) 2_655 3_665 ? 
O2 Re2 Cs2 45.82(10) . 4_565 ? 
S1 Re2 Cs2 62.08(10) 4_565 4_565 ? 
S1 Re2 Cs2 122.98(9) . 4_565 ? 
S1 Re2 Cs2 122.98(9) 2_655 4_565 ? 
S1 Re2 Cs2 62.08(9) 3_665 4_565 ? 
Re1 Re2 Cs2 119.59(6) 26_565 4_565 ? 
Re1 Re2 Cs2 179.07(11) . 4_565 ? 
Re1 Re2 Cs2 89.29(10) 25_665 4_565 ? 
Re1 Re2 Cs2 119.59(6) 2_655 4_565 ? 
Cs2 Re2 Cs2 60.94(11) 3_665 4_565 ? 
O2 Re2 Cs2 45.82(10) . 2_655 ? 
S1 Re2 Cs2 122.98(9) 4_565 2_655 ? 
S1 Re2 Cs2 62.08(10) . 2_655 ? 
S1 Re2 Cs2 62.08(10) 2_655 2_655 ? 
S1 Re2 Cs2 122.98(9) 3_665 2_655 ? 
Re1 Re2 Cs2 119.59(6) 26_565 2_655 ? 
Re1 Re2 Cs2 89.29(10) . 2_655 ? 
Re1 Re2 Cs2 179.07(10) 25_665 2_655 ? 
Re1 Re2 Cs2 119.59(6) 2_655 2_655 ? 
Cs2 Re2 Cs2 60.94(11) 3_665 2_655 ? 
Cs2 Re2 Cs2 91.6(2) 4_565 2_655 ? 
O1W Cs2 O2W 180.0(13) . . ? 
O1W Cs2 O2 51.1(3) . 5_565 ? 
O2W Cs2 O2 128.9(3) . 5_565 ? 
O1W Cs2 O2 51.1(3) . . ? 
O2W Cs2 O2 128.9(3) . . ? 
O2 Cs2 O2 84.8(5) 5_565 . ? 
O1W Cs2 O2 51.1(3) . 8_556 ? 
O2W Cs2 O2 128.9(3) . 8_556 ? 
O2 Cs2 O2 84.8(5) 5_565 8_556 ? 
O2 Cs2 O2 84.8(5) . 8_556 ? 
O1W Cs2 S1 101.17(12) . . ? 
O2W Cs2 S1 78.83(12) . . ? 
O2 Cs2 S1 140.4(2) 5_565 . ? 
O2 Cs2 S1 56.5(3) . . ? 
O2 Cs2 S1 98.37(8) 8_556 . ? 
O1W Cs2 S1 101.17(12) . 4_565 ? 
O2W Cs2 S1 78.83(12) . 4_565 ? 
O2 Cs2 S1 98.37(8) 5_565 4_565 ? 
O2 Cs2 S1 56.5(3) . 4_565 ? 
O2 Cs2 S1 140.4(2) 8_556 4_565 ? 
S1 Cs2 S1 55.23(12) . 4_565 ? 
O1W Cs2 S1 101.17(12) . 23_565 ? 
O2W Cs2 S1 78.83(12) . 23_565 ? 
O2 Cs2 S1 140.4(2) 5_565 23_565 ? 
O2 Cs2 S1 98.37(8) . 23_565 ? 
O2 Cs2 S1 56.5(3) 8_556 23_565 ? 
S1 Cs2 S1 62.27(13) . 23_565 ? 
S1 Cs2 S1 116.34(8) 4_565 23_565 ? 
O1W Cs2 S1 101.17(12) . 13_665 ? 
O2W Cs2 S1 78.83(12) . 13_665 ? 
O2 Cs2 S1 56.5(3) 5_565 13_665 ? 
O2 Cs2 S1 98.37(8) . 13_665 ? 
O2 Cs2 S1 140.4(2) 8_556 13_665 ? 
S1 Cs2 S1 116.34(8) . 13_665 ? 
S1 Cs2 S1 62.27(13) 4_565 13_665 ? 
S1 Cs2 S1 157.4(2) 23_565 13_665 ? 
O1W Cs2 S1 101.17(12) . 5_565 ? 
O2W Cs2 S1 78.83(12) . 5_565 ? 
O2 Cs2 S1 56.5(3) 5_565 5_565 ? 
O2 Cs2 S1 140.4(2) . 5_565 ? 
O2 Cs2 S1 98.37(8) 8_556 5_565 ? 
S1 Cs2 S1 157.4(2) . 5_565 ? 
S1 Cs2 S1 116.34(8) 4_565 5_565 ? 
S1 Cs2 S1 116.34(8) 23_565 5_565 ? 
S1 Cs2 S1 55.23(12) 13_665 5_565 ? 
O1W Cs2 S1 101.17(12) . 14_566 ? 
O2W Cs2 S1 78.83(12) . 14_566 ? 
O2 Cs2 S1 98.37(8) 5_565 14_566 ? 
O2 Cs2 S1 140.4(2) . 14_566 ? 
O2 Cs2 S1 56.5(3) 8_556 14_566 ? 
S1 Cs2 S1 116.34(8) . 14_566 ? 
S1 Cs2 S1 157.4(2) 4_565 14_566 ? 
S1 Cs2 S1 55.23(12) 23_565 14_566 ? 
S1 Cs2 S1 116.34(8) 13_665 14_566 ? 
S1 Cs2 S1 62.27(13) 5_565 14_566 ? 
O1W Cs2 O1W 41.4(8) . 4_565 ? 
O2W Cs2 O1W 138.6(8) . 4_565 ? 
O2 Cs2 O1W 43.3(2) 5_565 4_565 ? 
O2 Cs2 O1W 43.3(2) . 4_565 ? 
O2 Cs2 O1W 92.5(8) 8_556 4_565 ? 
S1 Cs2 O1W 97.18(17) . 4_565 ? 
S1 Cs2 O1W 66.1(7) 4_565 4_565 ? 
S1 Cs2 O1W 135.8(5) 23_565 4_565 ? 
S1 Cs2 O1W 66.1(7) 13_665 4_565 ? 
S1 Cs2 O1W 97.18(17) 5_565 4_565 ? 
S1 Cs2 O1W 135.8(5) 14_566 4_565 ? 
O3W K2 O3W 150(10) 25_655 6 ? 
O3W K2 K2 100(5) 25_655 3_655 ? 
O3W K2 K2 100(5) 6 3_655 ? 
O3W K2 K2 100(5) 25_655 27 ? 
O3W K2 K2 100(5) 6 27 ? 
K2 K2 K2 90.000(1) 3_655 27 ? 
O3W K2 O3W 74(8) 25_655 31_655 ? 
O3W K2 O3W 125(2) 6 31_655 ? 
K2 K2 O3W 27(4) 3_655 31_655 ? 
K2 K2 O3W 94.7(19) 27 31_655 ? 
O3W K2 O3W 74(8) 25_655 3_655 ? 
O3W K2 O3W 125(2) 6 3_655 ? 
K2 K2 O3W 94.7(19) 3_655 3_655 ? 
K2 K2 O3W 27(4) 27 3_655 ? 
O3W K2 O3W 87(6) 31_655 3_655 ? 
O3W K2 O3W 125(2) 25_655 27 ? 
O3W K2 O3W 74(8) 6 27 ? 
K2 K2 O3W 27(4) 3_655 27 ? 
K2 K2 O3W 94.7(19) 27 27 ? 
O3W K2 O3W 53(8) 31_655 27 ? 
O3W K2 O3W 110(3) 3_655 27 ? 
O3W K2 O3W 125(2) 25_655 7 ? 
O3W K2 O3W 74(8) 6 7 ? 
K2 K2 O3W 94.7(19) 3_655 7 ? 
K2 K2 O3W 27(4) 27 7 ? 
O3W K2 O3W 110(3) 31_655 7 ? 
O3W K2 O3W 53(8) 3_655 7 ? 
O3W K2 O3W 87(6) 27 7 ? 
O3W K2 K2 105(7) 25_655 25_655 ? 
O3W K2 K2 105(7) 6 25_655 ? 
K2 K2 K2 45.000(1) 3_655 25_655 ? 
K2 K2 K2 45.0 27 25_655 ? 
O3W K2 K2 55.0(14) 31_655 25_655 ? 
O3W K2 K2 55.0(14) 3_655 25_655 ? 
O3W K2 K2 55.0(14) 27 25_655 ? 
O3W K2 K2 55.0(14) 7 25_655 ? 
O3W K2 O3W 124(5) 25_655 . ? 
O3W K2 O3W 85(10) 6 . ? 
K2 K2 O3W 48.1(10) 3_655 . ? 
K2 K2 O3W 48.1(10) 27 . ? 
O3W K2 O3W 67(4) 31_655 . ? 
O3W K2 O3W 67(4) 3_655 . ? 
O3W K2 O3W 47(3) 27 . ? 
O3W K2 O3W 47(3) 7 . ? 
K2 K2 O3W 19(3) 25_655 . ? 
O3W K2 O3W 85(10) 25_655 30_655 ? 
O3W K2 O3W 124(5) 6 30_655 ? 
K2 K2 O3W 48.1(10) 3_655 30_655 ? 
K2 K2 O3W 48.1(10) 27 30_655 ? 
O3W K2 O3W 47(3) 31_655 30_655 ? 
O3W K2 O3W 47(3) 3_655 30_655 ? 
O3W K2 O3W 67(4) 27 30_655 ? 
O3W K2 O3W 67(4) 7 30_655 ? 
K2 K2 O3W 19(3) 25_655 30_655 ? 
O3W K2 O3W 39(6) . 30_655 ? 
O3W K2 S1 78(6) 25_655 37 ? 
O3W K2 S1 78(6) 6 37 ? 
K2 K2 S1 102.5(4) 3_655 37 ? 
K2 K2 S1 167.5(4) 27 37 ? 
O3W K2 S1 96.5(14) 31_655 37 ? 
O3W K2 S1 149(3) 3_655 37 ? 
O3W K2 S1 96.5(14) 27 37 ? 
O3W K2 S1 149(3) 7 37 ? 
K2 K2 S1 147.5(4) 25_655 37 ? 
O3W K2 S1 142.7(15) . 37 ? 
O3W K2 S1 142.7(15) 30_655 37 ? 
Re2 O2 Cs2 105.9(3) . 3_665 ? 
Re2 O2 Cs2 105.9(3) . 4_565 ? 
Cs2 O2 Cs2 85.71(18) 3_665 4_565 ? 
Re2 O2 Cs2 105.9(3) . 2_655 ? 
Cs2 O2 Cs2 85.71(18) 3_665 2_655 ? 
Cs2 O2 Cs2 148.3(7) 4_565 2_655 ? 
Re2 O2 Cs2 105.9(3) . . ? 
Cs2 O2 Cs2 148.3(7) 3_665 . ? 
Cs2 O2 Cs2 85.71(18) 4_565 . ? 
Cs2 O2 Cs2 85.71(18) 2_655 . ? 
Cs2 O1W Cs1 0(3) . . ? 
Cs2 O1W Cs2 111.9(8) . 2_655 ? 
Cs1 O1W Cs2 111.9(8) . 2_655 ? 
Cs2 O1W Cs2 111.9(8) . 4_565 ? 
Cs1 O1W Cs2 111.9(8) . 4_565 ? 
Cs2 O1W Cs2 107.0(8) 2_655 4_565 ? 
Cs2 O1W Cs2 111.9(8) . 27_556 ? 
Cs1 O1W Cs2 111.9(8) . 27_556 ? 
Cs2 O1W Cs2 107.0(8) 2_655 27_556 ? 
Cs2 O1W Cs2 107.0(8) 4_565 27_556 ? 
 
_diffrn_measured_fraction_theta_max    0.992 
_diffrn_reflns_theta_full              25.25 
_diffrn_measured_fraction_theta_full   0.990 
_refine_diff_density_max    1.832 
_refine_diff_density_min   -1.989 
_refine_diff_density_rms    0.313
_publ_section_references        
;
Bruker AXS Inc. (2004). APEX2 (Version 1.08), SAINT (Version 7.03), 
SADABS (Version 2.11) and SHELXTL (Version 6.12). 
Bruker Advanced X-ray Solutions, Madison, Wisconsin, USA.
; 
