# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H32 N10 Re6 S8, 2(H2 O)'
_chemical_formula_sum            'C22 H36 N10 O2 Re6 S8'
_chemical_formula_weight         1846.29

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   11.0552(10)
_cell_length_b                   12.0620(12)
_cell_length_c                   14.0743(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.116(3)
_cell_angle_gamma                90.00
_cell_volume                     1862.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5465
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      26.35

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    19.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2408
_exptl_absorpt_correction_T_max  0.2988
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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            12970
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         26.38
_reflns_number_total             3801
_reflns_number_gt                3228
_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)+(0.0359P)²+5.8041P] where P=(Fo²+2Fc²)/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         3801
_refine_ls_number_parameters     221
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.089
_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
Re1 Re 0.16270(3) 0.02447(2) 0.54073(2) 0.02467(9) Uani 1 1 d . . .
S1 S 0.19942(17) -0.14848(15) 0.46470(15) 0.0292(4) Uani 1 1 d . . .
N1 N 0.1039(8) -0.1109(8) 0.1710(7) 0.069(3) Uani 1 1 d . . .
C1 C 0.0823(7) -0.0874(7) 0.2452(6) 0.0368(19) Uani 1 1 d . . .
Re2 Re 0.03778(3) -0.04066(2) 0.38161(2) 0.02518(9) Uani 1 1 d . . .
S2 S -0.13077(17) 0.07385(16) 0.31512(14) 0.0296(4) Uani 1 1 d . . .
Re3 Re -0.01656(2) 0.14484(2) 0.45944(2) 0.02459(9) Uani 1 1 d . . .
S3 S 0.09899(17) 0.19473(15) 0.60970(14) 0.0291(4) Uani 1 1 d . . .
S4 S 0.17080(17) 0.11854(16) 0.39106(14) 0.0294(4) Uani 1 1 d . . .
N11 N 0.3518(6) 0.0594(5) 0.5881(5) 0.0345(15) Uani 1 1 d . . .
C11 C 0.5121(8) 0.1777(8) 0.6313(7) 0.045(2) Uani 1 1 d . . .
N12 N 0.3906(6) 0.1674(6) 0.5963(6) 0.0451(18) Uani 1 1 d . . .
H12 H 0.3426 0.2245 0.5808 0.054 Uiso 1 1 calc R . .
C12 C 0.5709(7) 0.2861(8) 0.6506(7) 0.049(2) Uani 1 1 d U . .
H12A H 0.6377 0.2788 0.7029 0.074 Uiso 1 1 calc R . .
H12B H 0.5110 0.3394 0.6687 0.074 Uiso 1 1 calc R . .
H12C H 0.6033 0.3123 0.5928 0.074 Uiso 1 1 calc R . .
C13 C 0.5533(8) 0.0717(8) 0.6464(7) 0.047(2) Uani 1 1 d . . .
H13 H 0.6340 0.0504 0.6704 0.057 Uiso 1 1 calc R . .
C14 C 0.4545(8) -0.0007(9) 0.6201(6) 0.045(2) Uani 1 1 d . . .
C15 C 0.4644(10) -0.1262(8) 0.6259(8) 0.061(3) Uani 1 1 d U . .
H15A H 0.3840 -0.1579 0.6318 0.091 Uiso 1 1 calc R . .
H15B H 0.5216 -0.1470 0.6819 0.091 Uiso 1 1 calc R . .
H15C H 0.4939 -0.1547 0.5678 0.091 Uiso 1 1 calc R . .
N21 N -0.0325(6) 0.3159(5) 0.4124(5) 0.0334(15) Uani 1 1 d . . .
C21 C 0.0421(9) 0.4845(7) 0.3822(6) 0.044(2) Uani 1 1 d . . .
N22 N 0.0673(7) 0.3813(6) 0.4160(6) 0.0478(19) Uani 1 1 d . . .
H22 H 0.1412 0.3588 0.4381 0.057 Uiso 1 1 calc R . .
C22 C 0.1361(6) 0.5719(5) 0.3763(5) 0.0240(15) Uani 1 1 d . . .
H22A H 0.1301 0.6274 0.4264 0.036 Uiso 1 1 calc R . .
H22B H 0.1226 0.6077 0.3134 0.036 Uiso 1 1 calc R . .
H22C H 0.2173 0.5382 0.3853 0.036 Uiso 1 1 calc R . .
C23 C -0.0818(9) 0.4856(7) 0.3563(7) 0.045(2) Uani 1 1 d . . .
H23 H -0.1293 0.5470 0.3313 0.054 Uiso 1 1 calc R . .
C24 C -0.1242(8) 0.3818(7) 0.3731(7) 0.043(2) Uani 1 1 d . . .
C25 C -0.2531(9) 0.3446(9) 0.3538(8) 0.057(3) Uani 1 1 d . . .
H25A H -0.2784 0.3436 0.2845 0.086 Uiso 1 1 calc R . .
H25B H -0.3054 0.3957 0.3844 0.086 Uiso 1 1 calc R . .
H25C H -0.2606 0.2698 0.3798 0.086 Uiso 1 1 calc R . .
O1W O 0.3087(6) 0.3643(6) 0.5056(5) 0.066(2) Uani 1 1 d . . .


_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 N11 2.155(6) . ?
Re1 S1 2.4019(18) . ?
Re1 S4 2.404(2) . ?
Re1 S2 2.4134(19) 3_556 ?
Re1 S3 2.4136(19) . ?
Re1 Re2 2.5971(4) 3_556 ?
Re1 Re2 2.6026(5) . ?
Re1 Re3 2.6039(4) 3_556 ?
Re1 Re3 2.6044(4) . ?
S1 Re2 2.3946(19) . ?
S1 Re3 2.4007(19) 3_556 ?
N1 C1 1.136(11) . ?
C1 Re2 2.116(8) . ?
Re2 S3 2.4084(18) 3_556 ?
Re2 S4 2.4124(18) . ?
Re2 S2 2.4132(19) . ?
Re2 Re3 2.5943(4) . ?
Re2 Re1 2.5972(4) 3_556 ?
Re2 Re3 2.6017(5) 3_556 ?
S2 Re3 2.4119(19) . ?
S2 Re1 2.4135(19) 3_556 ?
Re3 N21 2.167(7) . ?
Re3 S1 2.4007(19) 3_556 ?
Re3 S3 2.408(2) . ?
Re3 S4 2.4106(18) . ?
Re3 Re2 2.6017(5) 3_556 ?
Re3 Re1 2.6039(4) 3_556 ?
S3 Re2 2.4084(18) 3_556 ?
N11 N12 1.372(9) . ?
N11 C14 1.375(11) . ?
C11 C13 1.365(13) . ?
C11 N12 1.378(11) . ?
C11 C12 1.470(12) . ?
N12 H12 0.8800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.412(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.519(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N21 N22 1.352(9) . ?
N21 C24 1.352(11) . ?
C21 N22 1.350(11) . ?
C21 C23 1.373(13) . ?
C21 C22 1.490(11) . ?
N22 H22 0.8800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.367(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.487(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
N11 Re1 S1 95.54(18) . . ?
N11 Re1 S4 92.23(19) . . ?
S1 Re1 S4 89.59(7) . . ?
N11 Re1 S2 94.20(19) . 3_556 ?
S1 Re1 S2 89.89(7) . 3_556 ?
S4 Re1 S2 173.57(6) . 3_556 ?
N11 Re1 S3 91.69(18) . . ?
S1 Re1 S3 172.76(6) . . ?
S4 Re1 S3 89.73(7) . . ?
S2 Re1 S3 89.98(7) 3_556 . ?
N11 Re1 Re2 134.47(18) . 3_556 ?
S1 Re1 Re2 116.93(5) . 3_556 ?
S4 Re1 Re2 117.36(5) . 3_556 ?
S2 Re1 Re2 57.44(5) 3_556 3_556 ?
S3 Re1 Re2 57.32(4) . 3_556 ?
N11 Re1 Re2 135.73(18) . . ?
S1 Re1 Re2 57.00(5) . . ?
S4 Re1 Re2 57.45(5) . . ?
S2 Re1 Re2 117.24(5) 3_556 . ?
S3 Re1 Re2 116.92(5) . . ?
Re2 Re1 Re2 89.729(14) 3_556 . ?
N11 Re1 Re3 137.00(18) . 3_556 ?
S1 Re1 Re3 57.15(4) . 3_556 ?
S4 Re1 Re3 117.38(5) . 3_556 ?
S2 Re1 Re3 57.31(4) 3_556 3_556 ?
S3 Re1 Re3 117.11(5) . 3_556 ?
Re2 Re1 Re3 59.840(11) 3_556 3_556 ?
Re2 Re1 Re3 59.961(12) . 3_556 ?
N11 Re1 Re3 133.08(18) . . ?
S1 Re1 Re3 116.73(5) . . ?
S4 Re1 Re3 57.37(5) . . ?
S2 Re1 Re3 117.43(5) 3_556 . ?
S3 Re1 Re3 57.20(5) . . ?
Re2 Re1 Re3 60.023(13) 3_556 . ?
Re2 Re1 Re3 59.766(12) . . ?
Re3 Re1 Re3 89.916(14) 3_556 . ?
Re2 S1 Re3 65.72(5) . 3_556 ?
Re2 S1 Re1 65.72(5) . . ?
Re3 S1 Re1 65.66(5) 3_556 . ?
N1 C1 Re2 178.3(9) . . ?
C1 Re2 S1 93.1(2) . . ?
C1 Re2 S3 93.3(2) . 3_556 ?
S1 Re2 S3 89.51(6) . 3_556 ?
C1 Re2 S4 93.1(2) . . ?
S1 Re2 S4 89.57(6) . . ?
S3 Re2 S4 173.56(7) 3_556 . ?
C1 Re2 S2 93.2(2) . . ?
S1 Re2 S2 173.65(7) . . ?
S3 Re2 S2 90.11(6) 3_556 . ?
S4 Re2 S2 90.11(6) . . ?
C1 Re2 Re3 134.8(2) . . ?
S1 Re2 Re3 117.39(5) . . ?
S3 Re2 Re3 117.67(5) 3_556 . ?
S4 Re2 Re3 57.43(5) . . ?
S2 Re2 Re3 57.45(5) . . ?
C1 Re2 Re1 135.1(2) . 3_556 ?
S1 Re2 Re1 117.35(5) . 3_556 ?
S3 Re2 Re1 57.51(5) 3_556 3_556 ?
S4 Re2 Re1 117.59(5) . 3_556 ?
S2 Re2 Re1 57.45(5) . 3_556 ?
Re3 Re2 Re1 60.208(11) . 3_556 ?
C1 Re2 Re3 135.0(2) . 3_556 ?
S1 Re2 Re3 57.26(5) . 3_556 ?
S3 Re2 Re3 57.29(5) 3_556 3_556 ?
S4 Re2 Re3 117.15(5) . 3_556 ?
S2 Re2 Re3 117.54(5) . 3_556 ?
Re3 Re2 Re3 90.186(14) . 3_556 ?
Re1 Re2 Re3 60.125(12) 3_556 3_556 ?
C1 Re2 Re1 134.6(2) . . ?
S1 Re2 Re1 57.27(5) . . ?
S3 Re2 Re1 117.31(5) 3_556 . ?
S4 Re2 Re1 57.14(5) . . ?
S2 Re2 Re1 117.57(5) . . ?
Re3 Re2 Re1 60.151(11) . . ?
Re1 Re2 Re1 90.271(14) 3_556 . ?
Re3 Re2 Re1 60.044(13) 3_556 . ?
Re3 S2 Re2 65.05(5) . . ?
Re3 S2 Re1 65.32(5) . 3_556 ?
Re2 S2 Re1 65.11(5) . 3_556 ?
N21 Re3 S1 94.45(18) . 3_556 ?
N21 Re3 S3 92.55(18) . . ?
S1 Re3 S3 89.38(7) 3_556 . ?
N21 Re3 S4 92.55(18) . . ?
S1 Re3 S4 172.97(6) 3_556 . ?
S3 Re3 S4 89.71(7) . . ?
N21 Re3 S2 93.81(18) . . ?
S1 Re3 S2 89.95(7) 3_556 . ?
S3 Re3 S2 173.63(6) . . ?
S4 Re3 S2 90.18(7) . . ?
N21 Re3 Re2 134.93(18) . . ?
S1 Re3 Re2 117.09(4) 3_556 . ?
S3 Re3 Re2 117.45(5) . . ?
S4 Re3 Re2 57.49(4) . . ?
S2 Re3 Re2 57.50(5) . . ?
N21 Re3 Re2 135.23(18) . 3_556 ?
S1 Re3 Re2 57.03(5) 3_556 3_556 ?
S3 Re3 Re2 57.31(4) . 3_556 ?
S4 Re3 Re2 116.95(5) . 3_556 ?
S2 Re3 Re2 117.33(5) . 3_556 ?
Re2 Re3 Re2 89.813(14) . 3_556 ?
N21 Re3 Re1 136.02(17) . 3_556 ?
S1 Re3 Re1 57.19(4) 3_556 3_556 ?
S3 Re3 Re1 117.29(5) . 3_556 ?
S4 Re3 Re1 117.40(5) . 3_556 ?
S2 Re3 Re1 57.37(5) . 3_556 ?
Re2 Re3 Re1 59.952(12) . 3_556 ?
Re2 Re3 Re1 59.996(11) 3_556 3_556 ?
N21 Re3 Re1 133.90(17) . . ?
S1 Re3 Re1 116.85(5) 3_556 . ?
S3 Re3 Re1 57.41(5) . . ?
S4 Re3 Re1 57.13(5) . . ?
S2 Re3 Re1 117.55(5) . . ?
Re2 Re3 Re1 60.084(12) . . ?
Re2 Re3 Re1 59.851(12) 3_556 . ?
Re1 Re3 Re1 90.084(14) 3_556 . ?
Re3 S3 Re2 65.39(5) . 3_556 ?
Re3 S3 Re1 65.39(5) . . ?
Re2 S3 Re1 65.18(5) 3_556 . ?
Re1 S4 Re3 65.49(5) . . ?
Re1 S4 Re2 65.42(5) . . ?
Re3 S4 Re2 65.08(5) . . ?
N12 N11 C14 103.7(7) . . ?
N12 N11 Re1 119.5(5) . . ?
C14 N11 Re1 136.7(6) . . ?
C13 C11 N12 105.2(8) . . ?
C13 C11 C12 132.3(9) . . ?
N12 C11 C12 122.4(9) . . ?
N11 N12 C11 113.4(7) . . ?
N11 N12 H12 123.3 . . ?
C11 N12 H12 123.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 C14 107.8(8) . . ?
C11 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
N11 C14 C13 109.9(9) . . ?
N11 C14 C15 126.5(8) . . ?
C13 C14 C15 123.6(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N22 N21 C24 103.9(7) . . ?
N22 N21 Re3 120.6(5) . . ?
C24 N21 Re3 135.5(6) . . ?
N22 C21 C23 105.0(8) . . ?
N22 C21 C22 123.9(8) . . ?
C23 C21 C22 131.2(8) . . ?
C21 N22 N21 113.1(8) . . ?
C21 N22 H22 123.4 . . ?
N21 N22 H22 123.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 107.3(8) . . ?
C24 C23 H23 126.3 . . ?
C21 C23 H23 126.3 . . ?
N21 C24 C23 110.7(8) . . ?
N21 C24 C25 123.4(8) . . ?
C23 C24 C25 125.9(9) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.611
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.204
_database_code_depnum_ccdc_archive 'CCDC 1013350'
