Supplementary Material (ESI) for Chemical Science
This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Daqiang Yuan'
_publ_contact_author_email       dyuan@mail.chem.tamu.edu
loop_
_publ_author_name
'Daqiang Yuan'
'Dan Zhao'
D.Timmons
'Hong-Cai Zhou'

data_Cd-fresh
_database_code_depnum_ccdc_archive 'CCDC 762237'
#TrackingRef 'Cd-fresh.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '12(C10 H2 Cd O5 S2), Cd O6H10'
_chemical_formula_sum            'C120 H60 Cd13 O66 S24'
_chemical_formula_weight         4788.32

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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 c'

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

_cell_length_a                   39.2048(18)
_cell_length_b                   39.2048(18)
_cell_length_c                   39.2048(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     60258(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7361
_cell_measurement_theta_min      2.324
_cell_measurement_theta_max      28.084

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             18528
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8423
_exptl_absorpt_correction_T_max  0.8600
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  ?
_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            102342
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         27.89
_reflns_number_total             3156
_reflns_number_gt                2957
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0726P)^2^+1295.1710P] 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         3156
_refine_ls_number_parameters     88
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1621
_refine_ls_wR_factor_gt          0.1561
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.026 -0.047 -0.030 28231.1 12044.5
2 0.250 0.250 0.250 854.2 69.2
3 0.750 0.250 0.250 854.2 69.3
4 0.250 0.250 0.750 854.2 69.3
5 0.750 0.250 0.750 854.2 69.2
6 0.250 0.750 0.250 854.2 69.3
7 0.750 0.750 0.250 854.2 69.2
8 0.250 0.750 0.750 854.2 69.2
9 0.750 0.750 0.750 854.2 69.3

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
Cd1 Cd 0.0000 0.273086(12) 0.184104(12) 0.01700(17) Uani 1 2 d S . .
Cd2 Cd 0.2500 0.2500 0.2500 0.0272(4) Uani 1 24 d S . .
S1 S 0.10148(4) 0.20877(4) 0.12649(4) 0.0379(4) Uani 1 1 d . . .
O1 O 0.03582(9) 0.22249(9) 0.20115(10) 0.0249(8) Uani 1 1 d . . .
O2 O 0.04323(10) 0.24881(11) 0.15160(10) 0.0322(8) Uani 1 1 d . . .
O3 O 0.0000 0.32410(17) 0.1559(2) 0.0518(18) Uani 1 2 d S . .
C1 C 0.05030(13) 0.22522(13) 0.17207(14) 0.0250(10) Uani 1 1 d . . .
C2 C 0.07776(14) 0.20087(13) 0.16312(15) 0.0308(13) Uani 1 1 d . . .
C3 C 0.08751(14) 0.17173(13) 0.18217(18) 0.0391(14) Uani 1 1 d U . .
H3 H 0.0775 0.1640 0.2028 0.047 Uiso 1 1 calc R . .
C4 C 0.11610(15) 0.15579(14) 0.16373(15) 0.0365(14) Uani 1 1 d . . .
C5 C 0.12648(15) 0.17387(15) 0.13479(15) 0.0352(13) Uani 1 1 d . . .
O4 O 0.2500 0.2500 0.1944(13) 0.40(3) Uiso 1 4 d S . .

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
Cd1 0.0135(2) 0.0164(3) 0.0211(3) -0.00302(17) 0.000 0.000
Cd2 0.0272(4) 0.0272(4) 0.0272(4) 0.000 0.000 0.000
S1 0.0314(7) 0.0342(8) 0.0482(9) 0.0177(7) 0.0160(7) 0.0136(6)
O1 0.0188(16) 0.0206(17) 0.035(2) 0.0021(14) 0.0110(14) -0.0028(13)
O2 0.0332(19) 0.0287(19) 0.035(2) 0.0089(17) 0.0098(16) 0.0130(17)
O3 0.043(4) 0.040(4) 0.073(5) 0.020(3) 0.000 0.000
C1 0.021(2) 0.023(2) 0.031(3) -0.001(2) 0.007(2) 0.0018(19)
C2 0.027(3) 0.023(2) 0.043(3) 0.013(2) 0.022(2) 0.010(2)
C3 0.023(2) 0.016(2) 0.078(4) -0.001(2) 0.014(2) 0.0065(19)
C4 0.039(3) 0.029(3) 0.041(3) 0.017(2) 0.025(3) 0.014(2)
C5 0.027(3) 0.038(3) 0.041(3) 0.019(3) 0.015(2) 0.013(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
Cd1 O3 2.285(6) . ?
Cd1 O1 2.293(3) 29_554 ?
Cd1 O1 2.293(3) 127 ?
Cd1 O2 2.324(4) . ?
Cd1 O2 2.324(4) 102 ?
Cd1 O1 2.521(3) . ?
Cd1 O1 2.521(3) 102 ?
Cd2 O4 2.18(5) 29_554 ?
Cd2 O4 2.18(5) 58_554 ?
Cd2 O4 2.18(5) 8 ?
Cd2 O4 2.18(5) . ?
Cd2 O4 2.18(5) 7 ?
Cd2 O4 2.18(5) 30 ?
S1 C5 1.714(5) . ?
S1 C2 1.739(5) . ?
O1 C1 1.278(6) . ?
O1 Cd1 2.293(3) 101_556 ?
O2 C1 1.255(6) . ?
C1 C2 1.481(7) . ?
C2 C3 1.418(8) . ?
C3 C4 1.473(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(7) . ?
C4 C5 1.420(7) 11 ?
C5 C4 1.420(7) 12 ?

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
O3 Cd1 O1 86.09(19) . 29_554 ?
O3 Cd1 O1 86.09(19) . 127 ?
O1 Cd1 O1 75.54(18) 29_554 127 ?
O3 Cd1 O2 95.35(17) . . ?
O1 Cd1 O2 95.38(14) 29_554 . ?
O1 Cd1 O2 170.71(14) 127 . ?
O3 Cd1 O2 95.35(17) . 102 ?
O1 Cd1 O2 170.71(14) 29_554 102 ?
O1 Cd1 O2 95.38(14) 127 102 ?
O2 Cd1 O2 93.6(2) . 102 ?
O3 Cd1 O1 144.78(9) . . ?
O1 Cd1 O1 80.29(18) 29_554 . ?
O1 Cd1 O1 120.93(16) 127 . ?
O2 Cd1 O1 54.32(12) . . ?
O2 Cd1 O1 103.26(13) 102 . ?
O3 Cd1 O1 144.78(9) . 102 ?
O1 Cd1 O1 120.93(16) 29_554 102 ?
O1 Cd1 O1 80.29(18) 127 102 ?
O2 Cd1 O1 103.26(13) . 102 ?
O2 Cd1 O1 54.32(12) 102 102 ?
O1 Cd1 O1 67.72(15) . 102 ?
O4 Cd2 O4 90.002(6) 29_554 58_554 ?
O4 Cd2 O4 90.002(1) 29_554 8 ?
O4 Cd2 O4 179.993(1) 58_554 8 ?
O4 Cd2 O4 90.003(1) 29_554 . ?
O4 Cd2 O4 90.003(2) 58_554 . ?
O4 Cd2 O4 90.002(3) 8 . ?
O4 Cd2 O4 180.0 29_554 7 ?
O4 Cd2 O4 89.998(2) 58_554 7 ?
O4 Cd2 O4 89.997(5) 8 7 ?
O4 Cd2 O4 90.002(3) . 7 ?
O4 Cd2 O4 90.000(1) 29_554 30 ?
O4 Cd2 O4 89.998(3) 58_554 30 ?
O4 Cd2 O4 89.998(3) 8 30 ?
O4 Cd2 O4 179.997(1) . 30 ?
O4 Cd2 O4 89.995(1) 7 30 ?
C5 S1 C2 90.4(3) . . ?
C1 O1 Cd1 136.1(3) . 101_556 ?
C1 O1 Cd1 86.8(3) . . ?
Cd1 O1 Cd1 106.97(13) 101_556 . ?
C1 O2 Cd1 96.4(3) . . ?
O2 C1 O1 122.3(5) . . ?
O2 C1 C2 118.9(5) . . ?
O1 C1 C2 118.7(5) . . ?
C3 C2 C1 126.2(5) . . ?
C3 C2 S1 115.8(4) . . ?
C1 C2 S1 118.0(4) . . ?
C2 C3 C4 106.8(5) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C5 C4 C5 119.2(5) . 11 ?
C5 C4 C3 113.9(5) . . ?
C5 C4 C3 126.8(5) 11 . ?
C4 C5 C4 120.8(5) . 12 ?
C4 C5 S1 113.1(4) . . ?
C4 C5 S1 126.0(4) 12 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.89
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.848
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.141