# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       dumiao@public.tpt.tj.cn
_publ_contact_author_name        'Du, Miao'
_publ_author_name                'Miao Du'

data_1
_database_code_depnum_ccdc_archive 'CCDC 884813'
#TrackingRef '- CIF.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H46.88 Cd2 N6 Na O25.94 S6'
_chemical_formula_weight         1418.89

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'
Cd Cd -0.8075 1.2024 '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'
Na Na 0.0362 0.0249 '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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pn-3n

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

_cell_length_a                   21.9332(2)
_cell_length_b                   21.9332(2)
_cell_length_c                   21.9332(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10551.30(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3537
_cell_measurement_theta_min      3.0741
_cell_measurement_theta_max      26.2840

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5724
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7953
_exptl_absorpt_correction_T_max  0.8750
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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 SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8457
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1563
_reflns_number_gt                1137
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_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^)+(0.0874P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1563
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
Cd1 Cd 0.582765(14) -0.082765(14) -0.082765(14) 0.0449(3) Uani 1 3 d S . .
Na1 Na 0.5000 0.0000 0.0000 0.0297(8) Uani 1 6 d S . .
C1 C 0.65647(18) 0.02674(18) -0.03062(17) 0.0343(9) Uani 1 1 d . . .
C2 C 0.67132(17) 0.08040(16) 0.00866(17) 0.0292(9) Uani 1 1 d . . .
C3 C 0.63007(17) 0.10490(17) 0.04904(17) 0.0327(9) Uani 1 1 d . . .
H3A H 0.5913 0.0877 0.0509 0.039 Uiso 1 1 calc R . .
C4 C 0.69873(17) 0.17587(16) 0.08306(16) 0.0289(9) Uani 1 1 d . . .
C5 C 0.74354(17) 0.15421(17) 0.04481(18) 0.0307(9) Uani 1 1 d . . .
H5A H 0.7822 0.1716 0.0444 0.037 Uiso 1 1 calc R . .
C6 C 0.72949(17) 0.10653(18) 0.00756(18) 0.0314(9) Uani 1 1 d . . .
H6A H 0.7589 0.0912 -0.0189 0.038 Uiso 1 1 calc R . .
N1 N 0.64241(14) 0.15228(14) 0.08606(15) 0.0337(8) Uani 1 1 d . . .
S1 S 0.70520(5) 0.23858(5) 0.13472(5) 0.0359(3) Uani 1 1 d . . .
O1 O 0.60473(12) 0.00289(11) -0.02484(13) 0.0374(7) Uani 1 1 d . . .
O2 O 0.69579(17) 0.00757(17) -0.06594(18) 0.0855(14) Uani 1 1 d . . .
O3 O 0.67803(14) -0.11801(16) -0.05962(18) 0.0701(10) Uani 1 1 d . . .
H3B H 0.6949 -0.1101 -0.0256 0.084 Uiso 1 1 d R . .
H3C H 0.7044 -0.1410 -0.0764 0.084 Uiso 1 1 d R . .
O4 O 0.55150(19) 0.2045(2) 0.1672(2) 0.1111(18) Uani 1 1 d . . .
H1W H 0.5525 0.2323 0.1402 0.133 Uiso 1 1 d R . .
H2W H 0.5900 0.2019 0.1711 0.133 Uiso 1 1 d R . .
O5 O 0.5321(5) 0.2500 0.2500 0.058(3) Uani 0.67 4 d SP . .
O6 O 0.7500 0.7500 0.8055(5) 0.056(3) Uani 0.50 4 d SP . .
O7 O 0.7500 0.7500 0.9240(17) 0.056(15) Uani 0.13 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
Cd1 0.0449(3) 0.0449(3) 0.0449(3) -0.01041(14) 0.01041(14) 0.01041(14)
Na1 0.0297(8) 0.0297(8) 0.0297(8) -0.0023(9) 0.0023(9) 0.0023(9)
C1 0.035(2) 0.040(2) 0.028(2) -0.0006(18) 0.0020(19) -0.0091(19)
C2 0.029(2) 0.029(2) 0.030(2) 0.0035(16) -0.0005(17) -0.0042(16)
C3 0.0264(19) 0.035(2) 0.037(2) 0.0001(19) -0.0007(18) -0.0098(17)
C4 0.034(2) 0.0258(19) 0.0274(19) 0.0065(16) -0.0026(17) -0.0074(17)
C5 0.0259(19) 0.031(2) 0.035(2) 0.0061(18) 0.0011(17) -0.0127(17)
C6 0.0271(19) 0.035(2) 0.032(2) 0.0024(18) 0.0064(17) -0.0036(17)
N1 0.0309(18) 0.0298(17) 0.0403(19) 0.0019(15) 0.0030(15) -0.0054(15)
S1 0.0389(5) 0.0324(6) 0.0365(6) -0.0044(4) 0.0058(5) -0.0125(4)
O1 0.0286(14) 0.0333(15) 0.0503(17) -0.0074(13) -0.0030(13) -0.0046(13)
O2 0.079(3) 0.086(3) 0.092(3) -0.057(2) 0.054(2) -0.048(2)
O3 0.0413(18) 0.063(2) 0.106(3) -0.010(2) 0.005(2) 0.0130(17)
O4 0.072(3) 0.104(3) 0.157(4) -0.075(3) 0.048(3) -0.031(3)
O5 0.086(8) 0.045(3) 0.045(3) 0.000 0.000 0.000
O6 0.070(6) 0.070(6) 0.029(6) 0.000 0.000 0.000
O7 0.08(2) 0.08(2) 0.003(18) 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
Cd1 O3 2.285(3) 11 ?
Cd1 O3 2.285(3) . ?
Cd1 O3 2.285(3) 24 ?
Cd1 O1 2.318(3) 11 ?
Cd1 O1 2.318(3) . ?
Cd1 O1 2.318(3) 24 ?
Cd1 Na1 3.1442(2) . ?
Na1 Cd1 3.1442(2) 25_655 ?
C1 O2 1.233(5) . ?
C1 O1 1.256(4) . ?
C1 C2 1.495(5) . ?
C2 C3 1.376(5) . ?
C2 C6 1.399(5) . ?
C3 N1 1.346(5) . ?
C3 H3A 0.9300 . ?
C4 N1 1.341(5) . ?
C4 C5 1.377(5) . ?
C4 S1 1.788(4) . ?
C5 C6 1.362(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
S1 S1 2.028(2) 3_655 ?
O3 H3B 0.8499 . ?
O3 H3C 0.8500 . ?
O4 H1W 0.8501 . ?
O4 H2W 0.8501 . ?
O6 O6 1.720(17) 12_565 ?
O6 O6 1.720(17) 11_665 ?
O6 O6 1.720(17) 9 ?
O6 O6 1.720(17) 10_655 ?

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 O3 88.22(14) 11 . ?
O3 Cd1 O3 88.22(14) 11 24 ?
O3 Cd1 O3 88.22(14) . 24 ?
O3 Cd1 O1 87.84(11) 11 11 ?
O3 Cd1 O1 104.52(12) . 11 ?
O3 Cd1 O1 166.53(12) 24 11 ?
O3 Cd1 O1 166.53(12) 11 . ?
O3 Cd1 O1 87.84(11) . . ?
O3 Cd1 O1 104.52(12) 24 . ?
O1 Cd1 O1 80.69(10) 11 . ?
O3 Cd1 O1 104.52(12) 11 24 ?
O3 Cd1 O1 166.53(12) . 24 ?
O3 Cd1 O1 87.84(11) 24 24 ?
O1 Cd1 O1 80.69(10) 11 24 ?
O1 Cd1 O1 80.69(10) . 24 ?
O3 Cd1 Na1 126.51(10) 11 . ?
O3 Cd1 Na1 126.51(10) . . ?
O3 Cd1 Na1 126.51(10) 24 . ?
O1 Cd1 Na1 48.38(7) 11 . ?
O1 Cd1 Na1 48.38(7) . . ?
O1 Cd1 Na1 48.38(7) 24 . ?
Cd1 Na1 Cd1 180 25_655 . ?
O2 C1 O1 123.6(4) . . ?
O2 C1 C2 118.6(3) . . ?
O1 C1 C2 117.8(3) . . ?
C3 C2 C6 116.8(3) . . ?
C3 C2 C1 122.4(3) . . ?
C6 C2 C1 120.8(3) . . ?
N1 C3 C2 123.9(3) . . ?
N1 C3 H3A 118.1 . . ?
C2 C3 H3A 118.1 . . ?
N1 C4 C5 123.7(3) . . ?
N1 C4 S1 109.8(3) . . ?
C5 C4 S1 126.5(3) . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 H5A 121.0 . . ?
C4 C5 H5A 121.0 . . ?
C5 C6 C2 120.7(4) . . ?
C5 C6 H6A 119.7 . . ?
C2 C6 H6A 119.7 . . ?
C4 N1 C3 117.0(3) . . ?
C4 S1 S1 105.48(14) . 3_655 ?
C1 O1 Cd1 118.0(2) . . ?
Cd1 O3 H3B 121.6 . . ?
Cd1 O3 H3C 136.6 . . ?
H3B O3 H3C 101.8 . . ?
H1W O4 H2W 95.3 . . ?
O6 O6 O6 60.000(2) 12_565 11_665 ?
O6 O6 O6 60.000(3) 12_565 9 ?
O6 O6 O6 90.000(2) 11_665 9 ?
O6 O6 O6 90.000(2) 12_565 10_655 ?
O6 O6 O6 60.000(2) 11_665 10_655 ?
O6 O6 O6 60.000(1) 9 10_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 179.6(4) . . . . ?
O1 C1 C2 C3 -1.7(6) . . . . ?
O2 C1 C2 C6 -3.0(6) . . . . ?
O1 C1 C2 C6 175.6(3) . . . . ?
C6 C2 C3 N1 1.0(6) . . . . ?
C1 C2 C3 N1 178.4(3) . . . . ?
N1 C4 C5 C6 0.7(6) . . . . ?
S1 C4 C5 C6 -178.6(3) . . . . ?
C4 C5 C6 C2 -0.4(5) . . . . ?
C3 C2 C6 C5 -0.4(5) . . . . ?
C1 C2 C6 C5 -177.9(3) . . . . ?
C5 C4 N1 C3 -0.2(5) . . . . ?
S1 C4 N1 C3 179.2(3) . . . . ?
C2 C3 N1 C4 -0.7(6) . . . . ?
N1 C4 S1 S1 171.9(2) . . . 3_655 ?
C5 C4 S1 S1 -8.8(4) . . . 3_655 ?
O2 C1 O1 Cd1 1.0(6) . . . . ?
C2 C1 O1 Cd1 -177.6(2) . . . . ?
O3 Cd1 O1 C1 116.1(5) 11 . . . ?
O3 Cd1 O1 C1 43.0(3) . . . . ?
O3 Cd1 O1 C1 -44.6(3) 24 . . . ?
O1 Cd1 O1 C1 148.1(3) 11 . . . ?
O1 Cd1 O1 C1 -129.9(3) 24 . . . ?
Na1 Cd1 O1 C1 -170.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.088