Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2001

data_{[Mn(i-PrOH)2(H2O)]2[Re6S8(CN)6}*2(i-PrOH) 
_database_code_CSD                 149441
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
;
Bis(bis(iso-propanol)-aqua-manganese(II)) 
octakis(mu3-sulfido)-hexacyano-hexa-rhenium(III) 
bis(iso-propanol) solvate 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          {[Mn(i-PrOH)2(H2O)]2[Re6S8(CN)6}*2(i-PrOH)
_chemical_formula_sum 
 'C24 H52 Mn2 N6 O8 Re6 S8' 
_chemical_formula_weight          2036.28 
 
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' 
 'Mn'  'Mn'   0.3368   0.7283 
 '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            orthorhombic 
_symmetry_space_group_name_H-M    Pbca (no. 61) 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z-1/2' 
 '-x-1/2, y-1/2, z' 
 
_cell_length_a                    16.501(3) 
_cell_length_b                    16.633(3) 
_cell_length_c                    17.208(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      4722.9(15) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     all data 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.4 
_exptl_crystal_size_mid           0.35 
_exptl_crystal_size_min           0.3 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.864 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3720 
_exptl_absorpt_coefficient_mu     16.226 
_exptl_absorpt_correction_type    SADABS 
_exptl_absorpt_correction_T_min   0.01510 
_exptl_absorpt_correction_T_max   0.05467 
 
_exptl_special_details 
; 
 a crystal sealed in capillary tube with mother liquor was used 
; 
 
_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   SMART CCD 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             51564 
_diffrn_reflns_av_R_equivalents   0.0660 
_diffrn_reflns_av_sigmaI/netI     0.0313 
_diffrn_reflns_limit_h_min        -22 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.10 
_diffrn_reflns_theta_max          28.75 
_reflns_number_total              5961 
_reflns_number_gt                 4397 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         SAINT32 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     SHELXTL 
_computing_publication_material   SHELXTL 
 
_refine_special_details 
isopropanol moleculaes were refined in rigid-body approximation; 
 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 w=1/[\s^2^(Fo^2^)+(0.0522P)^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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5961 
_refine_ls_number_parameters      259 
_refine_ls_number_restraints      121 
_refine_ls_R_factor_all           0.0529 
_refine_ls_R_factor_gt            0.0327 
_refine_ls_wR_factor_ref          0.0832 
_refine_ls_wR_factor_gt           0.0768 
_refine_ls_goodness_of_fit_ref    0.936 
_refine_ls_restrained_S_all       0.989 
_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_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Re1 Re 0.897673(17) 0.032957(17) 0.472225(16) 0.03410(8) Uani 1 d . . . 
Re2 Re 1.023375(17) 0.102297(15) 0.533891(17) 0.03409(8) Uani 1 d . . . 
Re3 Re 0.962842(18) -0.026137(16) 0.597497(16) 0.03394(8) Uani 1 d . . . 
S1 S 0.89221(13) 0.10075(12) 0.59600(12) 0.0429(4) Uani 1 d . . . 
S2 S 0.96164(13) 0.14882(11) 0.41553(12) 0.0427(4) Uani 1 d . . . 
S3 S 1.15005(12) 0.08826(12) 0.46679(12) 0.0429(4) Uani 1 d . . . 
S4 S 0.91800(13) -0.04042(12) 0.35333(11) 0.0423(4) Uani 1 d . . . 
C1 C 0.7797(5) 0.0701(5) 0.4396(5) 0.0458(18) Uani 1 d . . . 
N1 N 0.7151(5) 0.0872(5) 0.4190(5) 0.0561(19) Uani 1 d . . . 
C2 C 1.0515(6) 0.2198(5) 0.5728(5) 0.0464(18) Uani 1 d . . . 
N2 N 1.0665(5) 0.2833(4) 0.5923(5) 0.0555(19) Uani 1 d . . . 
C3 C 0.9241(5) -0.0565(5) 0.7111(5) 0.0469(18) Uani 1 d . . . 
N3 N 0.9064(5) -0.0736(5) 0.7731(5) 0.0532(18) Uani 1 d . . . 
Mn Mn 0.58581(7) 0.08661(7) 0.39898(7) 0.0398(2) Uani 1 d DU . . 
O1 O 0.5635(6) 0.0800(5) 0.5260(4) 0.0775(19) Uani 1 d DU . . 
H1 H 0.5185 0.0605 0.5339 0.116 Uiso 1 calc RD . . 
H2 H 0.5669(6) 0.1266(7) 0.5446(5) 0.116 Uiso 1 d D . . 
O2A O 0.4519(4) 0.0697(5) 0.3920(5) 0.080(2) Uani 1 d DU . . 
H2A H 0.430(3) 0.034(6) 0.419(6) 0.120 Uiso 1 d D . . 
C1A C 0.3186(7) 0.0472(10) 0.3364(13) 0.131(5) Uani 1 d DU . . 
H1A1 H 0.3329 -0.0056 0.3186 0.197 Uiso 1 calc R . . 
H1A2 H 0.2788 0.0701 0.3022 0.197 Uiso 1 calc R . . 
H1A3 H 0.2966 0.0437 0.3880 0.197 Uiso 1 calc R . . 
C2A C 0.3939(6) 0.1003(7) 0.3373(8) 0.102(3) Uani 1 d DU . . 
H2A1 H 0.4181 0.1006 0.2854 0.123 Uiso 1 calc R . . 
C3A C 0.3694(11) 0.1854(7) 0.3590(15) 0.162(6) Uani 1 d DU . . 
H3A1 H 0.3163 0.1848 0.3819 0.242 Uiso 1 calc R . . 
H3A2 H 0.3689 0.2184 0.3132 0.242 Uiso 1 calc R . . 
H3A3 H 0.4076 0.2068 0.3957 0.242 Uiso 1 calc R . . 
O2B O 0.5912(4) -0.0487(4) 0.4083(4) 0.0682(17) Uani 1 d DU . . 
H2B H 0.570(5) -0.0781(13) 0.443(4) 0.102 Uiso 1 d D . . 
C1B C 0.6816(10) -0.1634(8) 0.4106(9) 0.127(5) Uani 1 d DU . . 
H1B1 H 0.6422 -0.1868 0.4449 0.191 Uiso 1 calc R . . 
H1B2 H 0.7236 -0.1384 0.4406 0.191 Uiso 1 calc R . . 
H1B3 H 0.7046 -0.2046 0.3784 0.191 Uiso 1 calc R . . 
C2B C 0.6401(5) -0.0996(4) 0.3588(5) 0.0567(17) Uani 1 d DU . . 
H2B1 H 0.6796 -0.0685 0.3288 0.068 Uiso 1 calc R . . 
C3B C 0.5820(10) -0.1474(8) 0.3054(8) 0.115(4) Uani 1 d DU . . 
H3B1 H 0.5325 -0.1584 0.3327 0.172 Uiso 1 calc R . . 
H3B2 H 0.6071 -0.1971 0.2905 0.172 Uiso 1 calc R . . 
H3B3 H 0.5703 -0.1163 0.2597 0.172 Uiso 1 calc R . . 
O2C O 0.6358(9) 0.1979(8) 0.6030(7) 0.142(3) Uani 1 d DU . . 
H2C H 0.6271 0.1555 0.6259 0.214 Uiso 1 calc R . . 
C1C C 0.6746(18) 0.2220(17) 0.7375(9) 0.198(8) Uani 1 d DU . . 
H1C1 H 0.6642 0.1652 0.7366 0.297 Uiso 1 calc R . . 
H1C2 H 0.6363 0.2479 0.7711 0.297 Uiso 1 calc R . . 
H1C3 H 0.7285 0.2314 0.7565 0.297 Uiso 1 calc R . . 
C2C C 0.6667(11) 0.2556(11) 0.6562(9) 0.185(6) Uani 1 d DU . . 
H2C1 H 0.6285 0.3007 0.6581 0.222 Uiso 1 calc R . . 
C3C C 0.7474(13) 0.2877(15) 0.6268(15) 0.200(8) Uani 1 d DU . . 
H3C1 H 0.7848 0.2915 0.6693 0.300 Uiso 1 calc R . . 
H3C2 H 0.7395 0.3400 0.6044 0.300 Uiso 1 calc R . . 
H3C3 H 0.7687 0.2519 0.5881 0.300 Uiso 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 
Re1 0.03264(14) 0.03233(14) 0.03733(15) 0.00042(11) -0.00269(11) 0.00077(10) 
Re2 0.03834(15) 0.02715(13) 0.03679(15) -0.00135(10) -0.00174(12) -0.00218(10) 
Re3 0.03694(15) 0.03217(13) 0.03271(14) 0.00177(10) 0.00059(11) -0.00141(11) 
S1 0.0450(10) 0.0434(10) 0.0404(10) -0.0044(8) 0.0040(8) 0.0061(8) 
S2 0.0514(11) 0.0318(8) 0.0450(10) 0.0056(7) -0.0042(8) 0.0011(8) 
S3 0.0393(9) 0.0410(9) 0.0484(11) 0.0024(8) 0.0004(8) -0.0073(8) 
S4 0.0472(10) 0.0423(10) 0.0375(9) -0.0020(7) -0.0079(8) -0.0020(8) 
C1 0.039(4) 0.047(4) 0.051(5) -0.001(4) -0.005(3) 0.000(3) 
N1 0.047(4) 0.063(5) 0.057(5) -0.001(4) -0.011(4) 0.002(4) 
C2 0.055(5) 0.037(4) 0.047(4) 0.004(3) -0.003(4) -0.005(4) 
N2 0.074(5) 0.029(3) 0.063(5) -0.005(3) -0.004(4) -0.013(3) 
C3 0.045(4) 0.047(4) 0.048(5) -0.003(4) 0.006(4) 0.002(3) 
N3 0.054(4) 0.060(4) 0.045(4) 0.005(3) 0.010(3) 0.008(4) 
Mn 0.0418(6) 0.0355(5) 0.0420(6) -0.0022(5) -0.0007(5) 0.0032(5) 
O1 0.092(5) 0.076(4) 0.064(4) 0.010(3) 0.012(4) -0.004(4) 
O2A 0.047(3) 0.093(5) 0.099(6) 0.031(4) -0.015(4) -0.006(4) 
C1A 0.068(7) 0.159(12) 0.166(13) 0.012(11) -0.009(9) -0.006(8) 
C2A 0.044(4) 0.131(7) 0.132(7) 0.039(6) -0.032(5) 0.006(5) 
C3A 0.130(12) 0.157(11) 0.199(14) 0.006(12) -0.027(12) -0.001(10) 
O2B 0.075(4) 0.042(3) 0.087(4) -0.002(3) 0.024(3) 0.003(3) 
C1B 0.137(11) 0.102(9) 0.143(11) 0.008(7) -0.031(9) 0.047(8) 
C2B 0.065(3) 0.030(3) 0.075(3) -0.004(2) 0.022(3) 0.000(2) 
C3B 0.144(11) 0.085(8) 0.115(10) -0.024(7) -0.020(7) -0.016(7) 
O2C 0.168(7) 0.135(7) 0.125(7) 0.005(6) 0.000(6) -0.009(6) 
C1C 0.215(17) 0.206(17) 0.174(12) -0.028(13) -0.026(14) -0.005(15) 
C2C 0.197(12) 0.190(12) 0.169(11) -0.034(10) -0.018(11) -0.006(10) 
C3C 0.200(16) 0.202(17) 0.197(16) -0.038(15) -0.011(14) -0.016(13) 
 
_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 C1 2.118(8) . ? 
Re1 S2 2.4042(19) . ? 
Re1 S3 2.405(2) 5_756 ? 
Re1 S4 2.406(2) . ? 
Re1 S1 2.412(2) . ? 
Re1 Re3 2.5981(6) 5_756 ? 
Re1 Re2 2.5997(5) . ? 
Re1 Re3 2.6018(5) . ? 
Re1 Re2 2.6018(5) 5_756 ? 
Re2 C2 2.117(8) . ? 
Re2 S3 2.399(2) . ? 
Re2 S4 2.400(2) 5_756 ? 
Re2 S2 2.405(2) . ? 
Re2 S1 2.414(2) . ? 
Re2 Re3 2.5999(5) . ? 
Re2 Re3 2.6016(5) 5_756 ? 
Re2 Re1 2.6018(5) 5_756 ? 
Re3 C3 2.117(9) . ? 
Re3 S3 2.400(2) 5_756 ? 
Re3 S2 2.4015(19) 5_756 ? 
Re3 S4 2.410(2) 5_756 ? 
Re3 S1 2.411(2) . ? 
Re3 Re1 2.5981(6) 5_756 ? 
Re3 Re2 2.6016(5) 5_756 ? 
S2 Re3 2.4015(19) 5_756 ? 
S3 Re3 2.400(2) 5_756 ? 
S3 Re1 2.405(2) 5_756 ? 
S4 Re2 2.400(2) 5_756 ? 
S4 Re3 2.410(2) 5_756 ? 
C1 N1 1.158(11) . ? 
N1 Mn 2.161(8) . ? 
C2 N2 1.135(10) . ? 
N2 Mn 2.193(7) 4_556 ? 
C3 N3 1.143(11) . ? 
N3 Mn 2.180(8) 2_655 ? 
Mn N3 2.180(8) 2_654 ? 
Mn N2 2.193(7) 4_456 ? 
Mn O1 2.220(7) . ? 
Mn O2A 2.230(7) . ? 
Mn O2B 2.259(6) . ? 
O2A C2A 1.436(7) . ? 
C1A C2A 1.524(7) . ? 
C2A C3A 1.518(7) . ? 
O2B C2B 1.447(6) . ? 
C1B C2B 1.545(7) . ? 
C2B C3B 1.548(7) . ? 
O2C C2C 1.422(7) . ? 
C1C C2C 1.513(7) . ? 
C2C C3C 1.520(7) . ? 
 
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 
C1 Re1 S2 93.6(2) . . ? 
C1 Re1 S3 93.4(2) . 5_756 ? 
S2 Re1 S3 173.04(7) . 5_756 ? 
C1 Re1 S4 92.9(2) . . ? 
S2 Re1 S4 90.02(7) . . ? 
S3 Re1 S4 89.51(7) 5_756 . ? 
C1 Re1 S1 93.6(2) . . ? 
S2 Re1 S1 90.00(7) . . ? 
S3 Re1 S1 89.68(7) 5_756 . ? 
S4 Re1 S1 173.45(7) . . ? 
C1 Re1 Re3 134.8(2) . 5_756 ? 
S2 Re1 Re3 57.22(5) . 5_756 ? 
S3 Re1 Re3 117.06(5) 5_756 5_756 ? 
S4 Re1 Re3 57.43(5) . 5_756 ? 
S1 Re1 Re3 117.47(5) . 5_756 ? 
C1 Re1 Re2 135.4(2) . . ? 
S2 Re1 Re2 57.30(5) . . ? 
S3 Re1 Re2 117.06(5) 5_756 . ? 
S4 Re1 Re2 117.45(5) . . ? 
S1 Re1 Re2 57.44(5) . . ? 
Re3 Re1 Re2 60.068(15) 5_756 . ? 
C1 Re1 Re3 135.2(2) . . ? 
S2 Re1 Re3 117.23(5) . . ? 
S3 Re1 Re3 57.13(5) 5_756 . ? 
S4 Re1 Re3 117.08(5) . . ? 
S1 Re1 Re3 57.34(5) . . ? 
Re3 Re1 Re3 89.998(16) 5_756 . ? 
Re2 Re1 Re3 59.977(13) . . ? 
C1 Re1 Re2 134.6(2) . 5_756 ? 
S2 Re1 Re2 117.18(5) . 5_756 ? 
S3 Re1 Re2 57.10(5) 5_756 5_756 ? 
S4 Re1 Re2 57.12(5) . 5_756 ? 
S1 Re1 Re2 117.30(5) . 5_756 ? 
Re3 Re1 Re2 59.998(12) 5_756 5_756 ? 
Re2 Re1 Re2 90.034(16) . 5_756 ? 
Re3 Re1 Re2 59.994(12) . 5_756 ? 
C2 Re2 S3 92.9(3) . . ? 
C2 Re2 S4 93.0(2) . 5_756 ? 
S3 Re2 S4 89.79(7) . 5_756 ? 
C2 Re2 S2 93.7(2) . . ? 
S3 Re2 S2 89.59(7) . . ? 
S4 Re2 S2 173.38(6) 5_756 . ? 
C2 Re2 S1 93.8(3) . . ? 
S3 Re2 S1 173.27(7) . . ? 
S4 Re2 S1 89.93(7) 5_756 . ? 
S2 Re2 S1 89.92(7) . . ? 
C2 Re2 Re1 135.5(2) . . ? 
S3 Re2 Re1 117.10(5) . . ? 
S4 Re2 Re1 117.47(5) 5_756 . ? 
S2 Re2 Re1 57.26(5) . . ? 
S1 Re2 Re1 57.36(5) . . ? 
C2 Re2 Re3 135.2(2) . . ? 
S3 Re2 Re3 117.22(5) . . ? 
S4 Re2 Re3 57.46(5) 5_756 . ? 
S2 Re2 Re3 117.27(5) . . ? 
S1 Re2 Re3 57.34(5) . . ? 
Re1 Re2 Re3 60.052(13) . . ? 
C2 Re2 Re3 134.8(2) . 5_756 ? 
S3 Re2 Re3 57.20(5) . 5_756 ? 
S4 Re2 Re3 117.30(5) 5_756 5_756 ? 
S2 Re2 Re3 57.16(5) . 5_756 ? 
S1 Re2 Re3 117.26(5) . 5_756 ? 
Re1 Re2 Re3 59.934(13) . 5_756 ? 
Re3 Re2 Re3 89.964(16) . 5_756 ? 
C2 Re2 Re1 134.5(2) . 5_756 ? 
S3 Re2 Re1 57.33(5) . 5_756 ? 
S4 Re2 Re1 57.33(5) 5_756 5_756 ? 
S2 Re2 Re1 117.13(5) . 5_756 ? 
S1 Re2 Re1 117.24(5) . 5_756 ? 
Re1 Re2 Re1 89.966(16) . 5_756 ? 
Re3 Re2 Re1 59.930(15) . 5_756 ? 
Re3 Re2 Re1 60.003(12) 5_756 5_756 ? 
C3 Re3 S3 95.1(2) . 5_756 ? 
C3 Re3 S2 92.3(2) . 5_756 ? 
S3 Re3 S2 89.65(7) 5_756 5_756 ? 
C3 Re3 S4 91.8(2) . 5_756 ? 
S3 Re3 S4 173.10(7) 5_756 5_756 ? 
S2 Re3 S4 89.99(7) 5_756 5_756 ? 
C3 Re3 S1 94.2(2) . . ? 
S3 Re3 S1 89.81(7) 5_756 . ? 
S2 Re3 S1 173.53(7) 5_756 . ? 
S4 Re3 S1 89.77(7) 5_756 . ? 
C3 Re3 Re1 133.1(2) . 5_756 ? 
S3 Re3 Re1 117.12(5) 5_756 5_756 ? 
S2 Re3 Re1 57.32(5) 5_756 5_756 ? 
S4 Re3 Re1 57.28(5) 5_756 5_756 ? 
S1 Re3 Re1 117.48(5) . 5_756 ? 
C3 Re3 Re2 134.5(2) . . ? 
S3 Re3 Re2 117.25(5) 5_756 . ? 
S2 Re3 Re2 117.36(5) 5_756 . ? 
S4 Re3 Re2 57.10(5) 5_756 . ? 
S1 Re3 Re2 57.45(5) . . ? 
Re1 Re3 Re2 60.072(12) 5_756 . ? 
C3 Re3 Re2 135.4(2) . 5_756 ? 
S3 Re3 Re2 57.16(5) 5_756 5_756 ? 
S2 Re3 Re2 57.30(5) 5_756 5_756 ? 
S4 Re3 Re2 117.23(5) 5_756 5_756 ? 
S1 Re3 Re2 117.34(5) . 5_756 ? 
Re1 Re3 Re2 59.998(12) 5_756 5_756 ? 
Re2 Re3 Re2 90.036(16) . 5_756 ? 
C3 Re3 Re1 136.9(2) . . ? 
S3 Re3 Re1 57.32(5) 5_756 . ? 
S2 Re3 Re1 117.26(5) 5_756 . ? 
S4 Re3 Re1 117.04(5) 5_756 . ? 
S1 Re3 Re1 57.36(5) . . ? 
Re1 Re3 Re1 90.002(16) 5_756 . ? 
Re2 Re3 Re1 59.972(13) . . ? 
Re2 Re3 Re1 60.002(15) 5_756 . ? 
Re3 S1 Re1 65.30(5) . . ? 
Re3 S1 Re2 65.21(5) . . ? 
Re1 S1 Re2 65.19(5) . . ? 
Re3 S2 Re1 65.45(5) 5_756 . ? 
Re3 S2 Re2 65.54(5) 5_756 . ? 
Re1 S2 Re2 65.44(5) . . ? 
Re2 S3 Re3 65.64(5) . 5_756 ? 
Re2 S3 Re1 65.57(5) . 5_756 ? 
Re3 S3 Re1 65.56(5) 5_756 5_756 ? 
Re2 S4 Re1 65.55(5) 5_756 . ? 
Re2 S4 Re3 65.43(5) 5_756 5_756 ? 
Re1 S4 Re3 65.30(5) . 5_756 ? 
N1 C1 Re1 176.4(8) . . ? 
C1 N1 Mn 162.9(8) . . ? 
N2 C2 Re2 178.7(8) . . ? 
C2 N2 Mn 166.0(8) . 4_556 ? 
N3 C3 Re3 177.2(8) . . ? 
C3 N3 Mn 159.7(8) . 2_655 ? 
N1 Mn N3 95.8(3) . 2_654 ? 
N1 Mn N2 97.4(3) . 4_456 ? 
N3 Mn N2 100.1(3) 2_654 4_456 ? 
N1 Mn O1 90.4(3) . . ? 
N3 Mn O1 169.4(3) 2_654 . ? 
N2 Mn O1 87.5(3) 4_456 . ? 
N1 Mn O2A 170.7(3) . . ? 
N3 Mn O2A 89.6(3) 2_654 . ? 
N2 Mn O2A 89.1(3) 4_456 . ? 
O1 Mn O2A 83.2(3) . . ? 
N1 Mn O2B 87.4(3) . . ? 
N3 Mn O2B 88.2(3) 2_654 . ? 
N2 Mn O2B 169.9(3) 4_456 . ? 
O1 Mn O2B 83.5(3) . . ? 
O2A Mn O2B 85.2(3) . . ? 
C2A O2A Mn 130.6(6) . . ? 
O2A C2A C3A 110.3(9) . . ? 
O2A C2A C1A 110.2(8) . . ? 
C3A C2A C1A 109.0(8) . . ? 
C2B O2B Mn 124.3(5) . . ? 
O2B C2B C1B 108.0(7) . . ? 
O2B C2B C3B 107.7(7) . . ? 
C1B C2B C3B 105.3(7) . . ? 
O2C C2C C1C 112.1(10) . . ? 
O2C C2C C3C 109.7(10) . . ? 
C1C C2C C3C 111.2(10) . . ? 
 
_diffrn_measured_fraction_theta_max    0.886 
_diffrn_reflns_theta_full              28.75 
_diffrn_measured_fraction_theta_full   0.886 
_refine_diff_density_max    1.729 
_refine_diff_density_min   -1.491 
_refine_diff_density_rms    0.203