# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
_publ_author_address
'Hong Deng.'
; School of Chemistry and Environment
South China Normal University
Guangzhou 510006
P.R. China
;
'Stuart Batten' ''
'Yinghua Li.' ''
'Zhihui Liu.' ''
'Yongcai Qiu.' ''
'Matthias Zeller' ''

_publ_contact_author_name        'Hong Deng'
_publ_contact_author_email       DH@SCNU.EDU.CN

_publ_section_title              
;
Reversible shrinkage and expansion of a blue
photofluorescene cadmium coordination polymer and in situ tetrazole
ligand synthesis
;

_journal_coden_ASTM              ?
_journal_coeditor_code           ?

_journal_coeditor_name           ?
_journal_coeditor_notes          ?
_journal_date_accepted           ?
_journal_date_from_coeditor      ?
_journal_date_printers_final     ?

_journal_date_printers_first     ?
_journal_date_proofs_in          ?
_journal_date_proofs_out         ?
#=================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic    ?

_journal_date_to_coeditor        ?
_journal_issue                   ?
_journal_page_last               ?

_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?

_journal_techeditor_code         ?
_journal_techeditor_notes        ?

#====================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author             
# Name and address of author for correspondence
;
Hong Deng
School of Chemistry and Environment
South China Nomal University
Guangzhou 510006
P. R. China
;
_publ_contact_author_fax         '86 20 33381880'
_publ_contact_author_phone       '86 20 33381880'
_publ_contact_letter             
;
Dear Sir or Madam:
Please consider this CIF as supplmentary data for a manuscript
submitted to Chem. Comm..

Deng Hong
;
_publ_requested_coeditor_name    ?

# Attachment 'compound_1.cif'

data_X1
_database_code_depnum_ccdc_archive 'CCDC 674092'

#============================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H58 Cd15 N72 O20 S4, 4.572(H2 O), 3.924(H2 O)'
_chemical_formula_sum            'C36 H75 Cd15 N72 O28.50 S4'
_chemical_formula_weight         3787.04

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'
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   I-43d

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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   21.4983(1)
_cell_length_b                   21.4983(1)
_cell_length_c                   21.4983(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9936.02(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.3205
_cell_measurement_theta_max      27.950

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7227.8
_exptl_absorpt_coefficient_mu    3.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_process_details   'Apex2 v2.1-4 (Bruker, 2007)'

_exptl_special_details           
;
H atoms on methyl (-C4) group were fixed at 0.96 Angstroms and their
distances each other were set to be identical; The hydroxyl H atom and
water H atoms were placed in position suggested by possible
hydrogen bonding interactions, and O-H distances were fixed at 0.82
Angstroms and the H atoms were set to ride on their parent atoms
in the final refinement cycles.
;

_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 AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\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            38103
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0102
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.95
_reflns_number_total             1997
_reflns_number_gt                1994
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_cell_refinement       'Apex2 v2.1-4'
_computing_data_reduction        'Apex2 v2.1-4'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'

_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^)+(0.0183P)^2^+12.6924P] 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_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881, 919 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_number_reflns         1997
_refine_ls_number_parameters     147
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0144
_refine_ls_wR_factor_ref         0.0366
_refine_ls_wR_factor_gt          0.0366
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.003
_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
C1 C 0.13070(12) 0.59092(12) 1.14545(12) 0.0211(5) Uani 1 1 d . . .
C2 C 0.18677(15) 0.55938(15) 1.17106(16) 0.0352(7) Uani 1 1 d . . .
H2A H 0.1819 0.5151 1.1675 0.053 Uiso 1 1 calc RD . .
H2B H 0.1917 0.5704 1.2140 0.053 Uiso 1 1 calc RD . .
H2C H 0.2229 0.5723 1.1481 0.053 Uiso 1 1 calc R . .
C3 C 0.00603(19) 0.78085(15) 0.92190(13) 0.0426(7) Uani 0.50 1 d PD A -1
C4 C 0.0001(5) 0.8133(4) 0.8613(3) 0.052(2) Uani 0.50 1 d PD A -1
H4A H -0.032(3) 0.795(3) 0.835(2) 0.078 Uiso 0.50 1 d PD B -1
H4B H 0.0388(16) 0.812(3) 0.838(2) 0.078 Uiso 0.50 1 d PD C -1
H4C H -0.011(4) 0.8568(13) 0.8664(19) 0.078 Uiso 0.50 1 d PD D -1
N6 N 0.00811(13) 0.79911(11) 0.98122(12) 0.0309(5) Uani 1 1 d . . -1
N7 N 0.00603(19) 0.78085(15) 0.92190(13) 0.0426(7) Uani 0.50 1 d P E -1
O4 O 0.0476(5) 0.6173(5) 0.8560(5) 0.080(4) Uani 0.381(12) 1 d P F -1
H4D H 0.0843 0.6283 0.8475 0.120 Uiso 0.381(12) 1 d PR F -1
H4E H 0.0326 0.6288 0.8097 0.120 Uiso 0.381(12) 1 d PR F -1
O5 O -0.0499(5) 0.6886(8) 0.7803(8) 0.111(7) Uani 0.327(11) 1 d P G -1
H5A H -0.0377 0.7219 0.7662 0.167 Uiso 0.327(11) 1 d PR G -1
H5B H -0.0813 0.6979 0.8001 0.167 Uiso 0.327(11) 1 d PR G -1
Cd1 Cd 0.0000 0.7500 1.1250 0.01644(7) Uani 1 4 d S . .
Cd2 Cd -0.030746(9) 0.597773(9) 1.015144(8) 0.01871(5) Uani 1 1 d . . .
N1 N 0.11050(10) 0.64682(10) 1.16413(10) 0.0201(4) Uani 1 1 d . . .
N2 N 0.06052(10) 0.65901(10) 1.12846(11) 0.0199(4) Uani 1 1 d . . .
N3 N 0.05098(10) 0.61286(10) 1.09071(10) 0.0199(4) Uani 1 1 d . . .
N4 N 0.09420(10) 0.56876(10) 1.10061(10) 0.0210(4) Uani 1 1 d . . .
N5 N 0.0000 0.7500 1.01621(16) 0.0274(7) Uani 1 2 d S . .
S S -0.05062(3) 0.44938(3) 1.05062(3) 0.0228(2) Uani 1 3 d S . .
O1 O 0.03765(8) 0.53765(8) 0.96235(8) 0.0175(6) Uani 1 3 d SD . .
H1 H 0.0597(5) 0.5597(5) 0.9403(5) 0.026 Uiso 1 3 d SD . .
O2 O -0.04648(13) 0.51279(11) 1.07651(11) 0.0382(5) Uani 1 1 d . . .
O3 O -0.08981(11) 0.41019(11) 1.08981(11) 0.0496(12) Uani 1 3 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
C1 0.0207(12) 0.0197(12) 0.0228(12) -0.0035(10) -0.0038(10) 0.0021(10)
C2 0.0338(15) 0.0309(15) 0.0410(17) -0.0073(13) -0.0171(14) 0.0095(13)
C3 0.064(2) 0.0396(16) 0.0239(13) 0.0039(13) 0.0058(14) 0.0053(16)
C4 0.075(6) 0.049(4) 0.033(4) 0.011(3) -0.008(4) -0.022(4)
N6 0.0436(14) 0.0207(11) 0.0284(12) 0.0003(9) 0.0006(11) -0.0045(10)
N7 0.064(2) 0.0396(16) 0.0239(13) 0.0039(13) 0.0058(14) 0.0053(16)
O4 0.082(7) 0.064(6) 0.093(8) 0.007(5) 0.041(6) -0.025(5)
O5 0.045(6) 0.141(14) 0.148(15) -0.025(12) 0.003(8) 0.009(7)
Cd1 0.01504(10) 0.01504(10) 0.01923(16) 0.000 0.000 0.000
Cd2 0.01893(9) 0.01987(9) 0.01731(9) -0.00522(7) -0.00304(6) 0.00473(7)
N1 0.0210(10) 0.0188(10) 0.0205(10) -0.0026(8) -0.0064(8) 0.0018(8)
N2 0.0197(10) 0.0189(10) 0.0211(10) -0.0040(8) -0.0051(8) 0.0018(8)
N3 0.0200(10) 0.0189(10) 0.0210(10) -0.0058(8) -0.0059(8) 0.0042(8)
N4 0.0209(10) 0.0211(10) 0.0210(10) -0.0031(8) -0.0064(9) 0.0060(9)
N5 0.0336(17) 0.0263(16) 0.0222(15) 0.000 0.000 -0.0042(14)
S 0.0228(2) 0.0228(2) 0.0228(2) 0.0032(2) 0.0032(2) -0.0032(2)
O1 0.0175(6) 0.0175(6) 0.0175(6) -0.0017(7) -0.0017(7) 0.0017(7)
O2 0.0546(15) 0.0271(11) 0.0328(11) -0.0039(9) 0.0061(11) -0.0023(10)
O3 0.0496(12) 0.0496(12) 0.0496(12) 0.0157(11) 0.0157(11) -0.0157(11)

_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
C1 N4 1.331(3) . ?
C1 N1 1.340(3) . ?
C1 C2 1.489(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 N6 1.335(4) . ?
C3 C4 1.483(8) . ?
C4 H4A 0.97(2) . ?
C4 H4B 0.97(2) . ?
C4 H4C 0.97(2) . ?
N6 N5 1.308(3) . ?
N6 Cd2 2.384(2) 26_464 ?
O4 H4D 0.8432 . ?
O4 H4E 1.0752 . ?
O5 H5A 0.8209 . ?
O5 H5B 0.8218 . ?
Cd1 N5 2.339(3) 39_356 ?
Cd1 N5 2.339(3) . ?
Cd1 N2 2.351(2) 16_557 ?
Cd1 N2 2.351(2) . ?
Cd1 N2 2.351(2) 26_464 ?
Cd1 N2 2.351(2) 39_356 ?
Cd2 O1 2.2629(11) . ?
Cd2 O2 2.279(2) . ?
Cd2 N4 2.349(2) 8_656 ?
Cd2 N1 2.354(2) 39_356 ?
Cd2 N6 2.384(2) 26_464 ?
Cd2 N3 2.415(2) . ?
N1 N2 1.346(3) . ?
N1 Cd2 2.354(2) 16_557 ?
N2 N3 1.298(3) . ?
N3 N4 1.344(3) . ?
N4 Cd2 2.349(2) 11_466 ?
N5 N6 1.308(3) 26_464 ?
S O3 1.460(4) . ?
S O2 1.475(2) 11_466 ?
S O2 1.475(2) 8_656 ?
S O2 1.475(2) . ?
O1 Cd2 2.2629(11) 11_466 ?
O1 Cd2 2.2630(11) 8_656 ?
O1 H1 0.82(2) . ?

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
N4 C1 N1 110.3(2) . . ?
N4 C1 C2 125.6(2) . . ?
N1 C1 C2 124.1(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 C3 C4 134.7(4) . . ?
C3 C4 H4A 113(2) . . ?
C3 C4 H4B 112(2) . . ?
H4A C4 H4B 106(3) . . ?
C3 C4 H4C 112(2) . . ?
H4A C4 H4C 106(3) . . ?
H4B C4 H4C 106(3) . . ?
N5 N6 C3 107.9(2) . . ?
N5 N6 Cd2 127.01(19) . 26_464 ?
C3 N6 Cd2 124.9(2) . 26_464 ?
H4D O4 H4E 90.9 . . ?
H5A O5 H5B 103.9 . . ?
N5 Cd1 N5 179.999(1) 39_356 . ?
N5 Cd1 N2 91.81(6) 39_356 16_557 ?
N5 Cd1 N2 88.19(6) . 16_557 ?
N5 Cd1 N2 88.19(6) 39_356 . ?
N5 Cd1 N2 91.81(6) . . ?
N2 Cd1 N2 90.056(4) 16_557 . ?
N5 Cd1 N2 88.19(6) 39_356 26_464 ?
N5 Cd1 N2 91.81(6) . 26_464 ?
N2 Cd1 N2 90.058(4) 16_557 26_464 ?
N2 Cd1 N2 176.38(11) . 26_464 ?
N5 Cd1 N2 91.81(6) 39_356 39_356 ?
N5 Cd1 N2 88.19(6) . 39_356 ?
N2 Cd1 N2 176.37(11) 16_557 39_356 ?
N2 Cd1 N2 90.058(4) . 39_356 ?
N2 Cd1 N2 90.057(4) 26_464 39_356 ?
O1 Cd2 O2 85.92(9) . . ?
O1 Cd2 N4 90.67(5) . 8_656 ?
O2 Cd2 N4 108.87(9) . 8_656 ?
O1 Cd2 N1 166.27(9) . 39_356 ?
O2 Cd2 N1 80.41(8) . 39_356 ?
N4 Cd2 N1 94.91(8) 8_656 39_356 ?
O1 Cd2 N6 104.19(10) . 26_464 ?
O2 Cd2 N6 162.36(8) . 26_464 ?
N4 Cd2 N6 85.76(8) 8_656 26_464 ?
N1 Cd2 N6 88.75(9) 39_356 26_464 ?
O1 Cd2 N3 86.64(5) . . ?
O2 Cd2 N3 79.99(9) . . ?
N4 Cd2 N3 170.55(8) 8_656 . ?
N1 Cd2 N3 89.74(8) 39_356 . ?
N6 Cd2 N3 86.12(9) 26_464 . ?
C1 N1 N2 105.2(2) . . ?
C1 N1 Cd2 131.57(17) . 16_557 ?
N2 N1 Cd2 122.93(16) . 16_557 ?
N3 N2 N1 109.5(2) . . ?
N3 N2 Cd1 121.93(17) . . ?
N1 N2 Cd1 128.45(16) . . ?
N2 N3 N4 109.3(2) . . ?
N2 N3 Cd2 129.65(17) . . ?
N4 N3 Cd2 120.98(16) . . ?
C1 N4 N3 105.6(2) . . ?
C1 N4 Cd2 135.95(17) . 11_466 ?
N3 N4 Cd2 117.57(16) . 11_466 ?
N6 N5 N6 109.8(3) . 26_464 ?
N6 N5 Cd1 125.11(16) . . ?
N6 N5 Cd1 125.10(16) 26_464 . ?
O3 S O2 110.51(10) . 11_466 ?
O3 S O2 110.51(11) . 8_656 ?
O2 S O2 108.41(11) 11_466 8_656 ?
O3 S O2 110.51(10) . . ?
O2 S O2 108.41(11) 11_466 . ?
O2 S O2 108.41(11) 8_656 . ?
Cd2 O1 Cd2 109.37(7) 11_466 . ?
Cd2 O1 Cd2 109.37(7) 11_466 8_656 ?
Cd2 O1 Cd2 109.37(7) . 8_656 ?
S O2 Cd2 122.10(14) . . ?

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
C4 C3 N6 N5 166.3(7) . . . . ?
C4 C3 N6 Cd2 -18.1(8) . . . 26_464 ?
N4 C1 N1 N2 -0.9(3) . . . . ?
C2 C1 N1 N2 178.1(3) . . . . ?
N4 C1 N1 Cd2 -174.90(18) . . . 16_557 ?
C2 C1 N1 Cd2 4.1(4) . . . 16_557 ?
C1 N1 N2 N3 0.4(3) . . . . ?
Cd2 N1 N2 N3 175.00(17) 16_557 . . . ?
C1 N1 N2 Cd1 -175.58(18) . . . . ?
Cd2 N1 N2 Cd1 -0.9(3) 16_557 . . . ?
N5 Cd1 N2 N3 139.2(2) 39_356 . . . ?
N5 Cd1 N2 N3 -40.8(2) . . . . ?
N2 Cd1 N2 N3 -129.0(2) 16_557 . . . ?
N2 Cd1 N2 N3 47.37(17) 39_356 . . . ?
N5 Cd1 N2 N1 -45.3(2) 39_356 . . . ?
N5 Cd1 N2 N1 134.7(2) . . . . ?
N2 Cd1 N2 N1 46.47(18) 16_557 . . . ?
N2 Cd1 N2 N1 -137.2(2) 39_356 . . . ?
N1 N2 N3 N4 0.3(3) . . . . ?
Cd1 N2 N3 N4 176.56(16) . . . . ?
N1 N2 N3 Cd2 177.70(17) . . . . ?
Cd1 N2 N3 Cd2 -6.1(3) . . . . ?
O1 Cd2 N3 N2 153.0(2) . . . . ?
O2 Cd2 N3 N2 -120.5(2) . . . . ?
N1 Cd2 N3 N2 -40.2(2) 39_356 . . . ?
N6 Cd2 N3 N2 48.5(2) 26_464 . . . ?
O1 Cd2 N3 N4 -29.9(2) . . . . ?
O2 Cd2 N3 N4 56.6(2) . . . . ?
N1 Cd2 N3 N4 136.9(2) 39_356 . . . ?
N6 Cd2 N3 N4 -134.3(2) 26_464 . . . ?
N1 C1 N4 N3 1.1(3) . . . . ?
C2 C1 N4 N3 -177.9(3) . . . . ?
N1 C1 N4 Cd2 169.91(19) . . . 11_466 ?
C2 C1 N4 Cd2 -9.1(5) . . . 11_466 ?
N2 N3 N4 C1 -0.9(3) . . . . ?
Cd2 N3 N4 C1 -178.51(16) . . . . ?
N2 N3 N4 Cd2 -172.11(16) . . . 11_466 ?
Cd2 N3 N4 Cd2 10.2(3) . . . 11_466 ?
C3 N6 N5 N6 -0.9(2) . . . 26_464 ?
Cd2 N6 N5 N6 -176.4(3) 26_464 . . 26_464 ?
C3 N6 N5 Cd1 179.1(2) . . . . ?
Cd2 N6 N5 Cd1 3.6(3) 26_464 . . . ?
N2 Cd1 N5 N6 -47.00(16) 16_557 . . . ?
N2 Cd1 N5 N6 -136.99(16) . . . . ?
N2 Cd1 N5 N6 43.00(16) 26_464 . . . ?
N2 Cd1 N5 N6 133.00(16) 39_356 . . . ?
N2 Cd1 N5 N6 133.00(16) 16_557 . . 26_464 ?
N2 Cd1 N5 N6 43.00(16) . . . 26_464 ?
N2 Cd1 N5 N6 -137.00(16) 26_464 . . 26_464 ?
N2 Cd1 N5 N6 -47.00(16) 39_356 . . 26_464 ?
O2 Cd2 O1 Cd2 -44.61(11) . . . 11_466 ?
N4 Cd2 O1 Cd2 -153.48(11) 8_656 . . 11_466 ?
N1 Cd2 O1 Cd2 -39.4(3) 39_356 . . 11_466 ?
N6 Cd2 O1 Cd2 120.73(11) 26_464 . . 11_466 ?
N3 Cd2 O1 Cd2 35.58(10) . . . 11_466 ?
O2 Cd2 O1 Cd2 75.15(11) . . . 8_656 ?
N4 Cd2 O1 Cd2 -33.72(11) 8_656 . . 8_656 ?
N1 Cd2 O1 Cd2 80.4(2) 39_356 . . 8_656 ?
N6 Cd2 O1 Cd2 -119.52(11) 26_464 . . 8_656 ?
N3 Cd2 O1 Cd2 155.34(11) . . . 8_656 ?
O3 S O2 Cd2 -151.41(12) . . . . ?
O2 S O2 Cd2 87.34(11) 11_466 . . . ?
O2 S O2 Cd2 -30.2(2) 8_656 . . . ?
O1 Cd2 O2 S -40.74(17) . . . . ?
N4 Cd2 O2 S 48.6(2) 8_656 . . . ?
N1 Cd2 O2 S 140.51(19) 39_356 . . . ?
N6 Cd2 O2 S -166.7(2) 26_464 . . . ?
N3 Cd2 O2 S -128.04(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4D O3 0.84 1.78 2.614(10) 170.8 37_454
O4 H4E O5 1.08 2.28 3.064(17) 128.3 .
O1 H1 O4 0.82(2) 2.211(18) 2.865(10) 136.8(4) .
O1 H1 O4 0.82(2) 2.211(18) 2.865(10) 136.8(4) 11_466
O1 H1 O4 0.82(2) 2.211(18) 2.865(10) 136.8(4) 8_656
O5 H5B O2 0.82 2.16 2.876(12) 146.3 22_365

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.95
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.090

# Attachment 'compound_2.cif'

data_X2
_database_code_depnum_ccdc_archive 'CCDC 674093'

#============================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H62.63 Cd15 N72 O22.32 S4'
_chemical_formula_weight         3675.57

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'
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   I-43d

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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   21.40350(10)
_cell_length_b                   21.40350(10)
_cell_length_c                   21.40350(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9805.15(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.89

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6981
_exptl_absorpt_coefficient_mu    3.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_T_max  0.321
_exptl_absorpt_process_details   'Apex2 v2.1-4 (Bruker, 2007)'

_exptl_special_details           
;
H atoms on methyl (-C4) group were fixed at 0.96 Angstroms and their
distances each other were set to be identical; The hydroxyl H atom and
water H atoms were placed in position suggested by possible
hydrogen bonding interactions, and O-H distances were fixed at 0.82
Angstroms and the H atoms were set to ride on their parent atoms
in the final refinement cycles.
;

_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 AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\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            50410
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         27.47
_reflns_number_total             1874
_reflns_number_gt                1863
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_cell_refinement       'Apex2 v2.1-4'
_computing_data_reduction        'Apex2 v2.1-4'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'

_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^)+(0.0123P)^2^+14.1743P] 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_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881, 862 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_number_reflns         1874
_refine_ls_number_parameters     136
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0141
_refine_ls_wR_factor_ref         0.0318
_refine_ls_wR_factor_gt          0.0318
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.005
_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
C1 C 0.13273(12) 0.59130(13) 1.14503(13) 0.0247(6) Uani 1 1 d . . .
C2 C 0.18972(15) 0.55992(15) 1.17027(16) 0.0401(8) Uani 1 1 d . . .
H2A H 0.1849 0.5154 1.1673 0.060 Uiso 1 1 calc R . .
H2B H 0.1954 0.5715 1.2132 0.060 Uiso 1 1 calc R . .
H2C H 0.2256 0.5727 1.1465 0.060 Uiso 1 1 calc R . .
C3 C 0.0051(2) 0.78121(16) 0.92158(14) 0.0547(9) Uani 0.50 1 d P A -1
C4 C -0.0021(5) 0.8087(4) 0.8593(4) 0.060(2) Uani 0.50 1 d PD A -1
H4A H -0.030(3) 0.793(4) 0.828(3) 0.091 Uiso 0.50 1 d PD B -1
H4B H 0.036(3) 0.813(4) 0.836(4) 0.091 Uiso 0.50 1 d PD C -1
H4C H -0.016(4) 0.8511(15) 0.863(5) 0.091 Uiso 0.50 1 d PD D -1
N6 N 0.00672(13) 0.79975(12) 0.98136(12) 0.0371(6) Uani 1 1 d . . -1
N7 N 0.0051(2) 0.78121(16) 0.92158(14) 0.0547(9) Uani 0.50 1 d P E -1
O4 O 0.0524(7) 0.6137(7) 0.8589(7) 0.057(6) Uani 0.193(9) 1 d P F -1
H4D H 0.0886 0.6243 0.8500 0.085 Uiso 0.193(9) 1 d PR F -1
H4E H 0.0383 0.6247 0.8154 0.085 Uiso 0.193(9) 1 d PR F -1
Cd1 Cd 0.0000 0.7500 1.1250 0.01933(8) Uani 1 4 d S . .
Cd2 Cd -0.030440(9) 0.596850(9) 1.015592(9) 0.02257(5) Uani 1 1 d . . .
N1 N 0.11230(10) 0.64687(10) 1.16413(11) 0.0235(5) Uani 1 1 d . . .
N2 N 0.06170(11) 0.65923(11) 1.12848(11) 0.0234(5) Uani 1 1 d . . .
N3 N 0.05231(11) 0.61259(10) 1.09066(11) 0.0238(5) Uani 1 1 d . . .
N4 N 0.09585(11) 0.56862(10) 1.10032(11) 0.0250(5) Uani 1 1 d . . .
N5 N 0.0000 0.7500 1.01613(16) 0.0299(7) Uani 1 2 d S . .
S S -0.05049(3) 0.44951(3) 1.05049(3) 0.0284(3) Uani 1 3 d S . .
O1 O 0.03918(9) 0.53918(9) 0.96082(9) 0.0210(6) Uani 1 3 d S . .
H1 H 0.0607 0.5592 0.9408 0.032 Uiso 1 3 d SR . .
O2 O -0.04201(14) 0.51180(12) 1.07854(12) 0.0493(6) Uani 1 1 d . . .
O3 O -0.08954(12) 0.41046(12) 1.08954(12) 0.0585(12) Uani 1 3 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
C1 0.0256(14) 0.0233(14) 0.0251(14) -0.0021(11) -0.0029(11) 0.0027(11)
C2 0.0411(18) 0.0349(17) 0.0443(19) -0.0059(14) -0.0217(15) 0.0102(14)
C3 0.071(2) 0.066(2) 0.0268(15) 0.0079(15) 0.0085(16) 0.017(2)
C4 0.090(6) 0.059(5) 0.032(4) 0.014(4) -0.007(4) -0.012(5)
N6 0.0458(16) 0.0283(13) 0.0372(15) 0.0025(11) 0.0027(12) 0.0000(11)
N7 0.071(2) 0.066(2) 0.0268(15) 0.0079(15) 0.0085(16) 0.017(2)
O4 0.057(10) 0.057(10) 0.057(10) 0.012(7) 0.017(7) -0.008(7)
Cd1 0.01776(11) 0.01776(11) 0.02246(18) 0.000 0.000 0.000
Cd2 0.02192(10) 0.02528(10) 0.02053(10) -0.00790(7) -0.00426(7) 0.00680(7)
N1 0.0240(11) 0.0222(11) 0.0243(12) -0.0029(9) -0.0081(9) 0.0025(9)
N2 0.0228(11) 0.0244(11) 0.0231(11) -0.0043(9) -0.0071(9) 0.0016(9)
N3 0.0262(12) 0.0210(11) 0.0243(12) -0.0057(9) -0.0068(9) 0.0047(9)
N4 0.0244(11) 0.0244(12) 0.0263(11) -0.0058(9) -0.0074(10) 0.0080(9)
N5 0.0342(18) 0.0272(18) 0.0281(17) 0.000 0.000 -0.0026(14)
S 0.0284(3) 0.0284(3) 0.0284(3) 0.0023(3) 0.0023(3) -0.0023(3)
O1 0.0210(6) 0.0210(6) 0.0210(6) -0.0024(8) -0.0024(8) 0.0024(8)
O2 0.0741(18) 0.0340(13) 0.0397(13) -0.0056(11) 0.0057(12) -0.0050(12)
O3 0.0585(12) 0.0585(12) 0.0585(12) 0.0130(13) 0.0130(13) -0.0130(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
C1 N4 1.332(4) . ?
C1 N1 1.331(3) . ?
C1 C2 1.494(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 N6 1.340(4) . ?
C3 C4 1.465(8) . ?
C4 H4A 0.964(10) . ?
C4 H4B 0.963(10) . ?
C4 H4C 0.959(10) . ?
N6 N5 1.307(3) . ?
N6 Cd2 2.386(3) 26_464 ?
O4 H4D 0.8307 . ?
O4 H4E 1.0068 . ?
Cd1 N5 2.330(3) 39_356 ?
Cd1 N5 2.330(3) . ?
Cd1 N2 2.350(2) 39_356 ?
Cd1 N2 2.350(2) . ?
Cd1 N2 2.350(2) 26_464 ?
Cd1 N2 2.350(2) 16_557 ?
Cd2 O1 2.2624(12) . ?
Cd2 O2 2.278(3) . ?
Cd2 N4 2.342(2) 8_656 ?
Cd2 N1 2.334(2) 39_356 ?
Cd2 N6 2.386(3) 26_464 ?
Cd2 N3 2.415(2) . ?
N1 N2 1.351(3) . ?
N1 Cd2 2.334(2) 16_557 ?
N2 N3 1.301(3) . ?
N3 N4 1.341(3) . ?
N4 Cd2 2.342(2) 11_466 ?
N5 N6 1.307(3) 26_464 ?
S O3 1.448(5) . ?
S O2 1.473(2) 8_656 ?
S O2 1.473(2) . ?
S O2 1.473(2) 11_466 ?
O1 Cd2 2.2624(12) 8_656 ?
O1 Cd2 2.2624(12) 11_466 ?
O1 H1 0.7603 . ?

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
N4 C1 N1 110.6(2) . . ?
N4 C1 C2 125.5(2) . . ?
N1 C1 C2 124.0(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 C3 C4 138.8(5) . . ?
C3 C4 H4A 124(6) . . ?
C3 C4 H4B 115(7) . . ?
H4A C4 H4B 101(4) . . ?
C3 C4 H4C 110(6) . . ?
H4A C4 H4C 101(4) . . ?
H4B C4 H4C 102(4) . . ?
N5 N6 C3 107.4(3) . . ?
N5 N6 Cd2 127.2(2) . 26_464 ?
C3 N6 Cd2 125.0(2) . 26_464 ?
H4D O4 H4E 90.2 . . ?
N5 Cd1 N5 180.000(1) 39_356 . ?
N5 Cd1 N2 91.82(6) 39_356 39_356 ?
N5 Cd1 N2 88.18(6) . 39_356 ?
N5 Cd1 N2 88.18(6) 39_356 . ?
N5 Cd1 N2 91.82(6) . . ?
N2 Cd1 N2 90.057(4) 39_356 . ?
N5 Cd1 N2 88.18(6) 39_356 26_464 ?
N5 Cd1 N2 91.82(6) . 26_464 ?
N2 Cd1 N2 90.058(4) 39_356 26_464 ?
N2 Cd1 N2 176.37(11) . 26_464 ?
N5 Cd1 N2 91.82(6) 39_356 16_557 ?
N5 Cd1 N2 88.18(6) . 16_557 ?
N2 Cd1 N2 176.37(11) 39_356 16_557 ?
N2 Cd1 N2 90.058(4) . 16_557 ?
N2 Cd1 N2 90.057(4) 26_464 16_557 ?
O1 Cd2 O2 86.68(10) . . ?
O1 Cd2 N4 90.97(6) . 8_656 ?
O2 Cd2 N4 112.23(9) . 8_656 ?
O1 Cd2 N1 167.78(9) . 39_356 ?
O2 Cd2 N1 81.12(9) . 39_356 ?
N4 Cd2 N1 94.23(8) 8_656 39_356 ?
O1 Cd2 N6 101.93(10) . 26_464 ?
O2 Cd2 N6 161.07(9) . 26_464 ?
N4 Cd2 N6 84.72(9) 8_656 26_464 ?
N1 Cd2 N6 89.56(9) 39_356 26_464 ?
O1 Cd2 N3 86.44(6) . . ?
O2 Cd2 N3 78.33(9) . . ?
N4 Cd2 N3 168.99(8) 8_656 . ?
N1 Cd2 N3 90.45(8) 39_356 . ?
N6 Cd2 N3 85.34(9) 26_464 . ?
C1 N1 N2 105.4(2) . . ?
C1 N1 Cd2 132.09(18) . 16_557 ?
N2 N1 Cd2 122.26(16) . 16_557 ?
N3 N2 N1 109.0(2) . . ?
N3 N2 Cd1 121.86(17) . . ?
N1 N2 Cd1 129.06(17) . . ?
N2 N3 N4 109.6(2) . . ?
N2 N3 Cd2 129.38(17) . . ?
N4 N3 Cd2 120.97(16) . . ?
C1 N4 N3 105.5(2) . . ?
C1 N4 Cd2 137.19(18) . 11_466 ?
N3 N4 Cd2 116.62(16) . 11_466 ?
N6 N5 N6 110.6(3) 26_464 . ?
N6 N5 Cd1 124.71(17) 26_464 . ?
N6 N5 Cd1 124.71(17) . . ?
O3 S O2 110.98(11) . 8_656 ?
O3 S O2 110.98(11) . . ?
O2 S O2 107.92(12) 8_656 . ?
O3 S O2 110.98(11) . 11_466 ?
O2 S O2 107.92(12) 8_656 11_466 ?
O2 S O2 107.92(12) . 11_466 ?
Cd2 O1 Cd2 107.50(8) 8_656 11_466 ?
Cd2 O1 Cd2 107.51(8) 8_656 . ?
Cd2 O1 Cd2 107.50(8) 11_466 . ?
Cd2 O1 H1 112.2 8_656 . ?
Cd2 O1 H1 109.4 11_466 . ?
Cd2 O1 H1 112.6 . . ?
S O2 Cd2 119.69(15) . . ?

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
C4 C3 N6 N5 165.5(8) . . . . ?
C4 C3 N6 Cd2 -21.4(9) . . . 26_464 ?
N4 C1 N1 N2 -1.5(3) . . . . ?
C2 C1 N1 N2 177.8(3) . . . . ?
N4 C1 N1 Cd2 -175.15(19) . . . 16_557 ?
C2 C1 N1 Cd2 4.1(4) . . . 16_557 ?
C1 N1 N2 N3 0.8(3) . . . . ?
Cd2 N1 N2 N3 175.24(18) 16_557 . . . ?
C1 N1 N2 Cd1 -175.39(19) . . . . ?
Cd2 N1 N2 Cd1 -0.9(3) 16_557 . . . ?
N5 Cd1 N2 N3 138.8(2) 39_356 . . . ?
N5 Cd1 N2 N3 -41.2(2) . . . . ?
N2 Cd1 N2 N3 47.01(18) 39_356 . . . ?
N2 Cd1 N2 N3 138.8(2) 26_464 . . . ?
N2 Cd1 N2 N3 -129.4(2) 16_557 . . . ?
N5 Cd1 N2 N1 -45.4(2) 39_356 . . . ?
N5 Cd1 N2 N1 134.6(2) . . . . ?
N2 Cd1 N2 N1 -137.2(2) 39_356 . . . ?
N2 Cd1 N2 N1 -45.4(2) 26_464 . . . ?
N2 Cd1 N2 N1 46.40(19) 16_557 . . . ?
N1 N2 N3 N4 0.2(3) . . . . ?
Cd1 N2 N3 N4 176.68(17) . . . . ?
N1 N2 N3 Cd2 177.25(17) . . . . ?
Cd1 N2 N3 Cd2 -6.2(3) . . . . ?
O1 Cd2 N3 N2 151.6(2) . . . . ?
O2 Cd2 N3 N2 -121.0(2) . . . . ?
N4 Cd2 N3 N2 75.0(5) 8_656 . . . ?
N1 Cd2 N3 N2 -40.2(2) 39_356 . . . ?
N6 Cd2 N3 N2 49.3(2) 26_464 . . . ?
O1 Cd2 N3 N4 -31.6(2) . . . . ?
O2 Cd2 N3 N4 55.8(2) . . . . ?
N4 Cd2 N3 N4 -108.2(4) 8_656 . . . ?
N1 Cd2 N3 N4 136.6(2) 39_356 . . . ?
N6 Cd2 N3 N4 -133.9(2) 26_464 . . . ?
N1 C1 N4 N3 1.6(3) . . . . ?
C2 C1 N4 N3 -177.6(3) . . . . ?
N1 C1 N4 Cd2 171.2(2) . . . 11_466 ?
C2 C1 N4 Cd2 -8.1(5) . . . 11_466 ?
N2 N3 N4 C1 -1.1(3) . . . . ?
Cd2 N3 N4 C1 -178.43(17) . . . . ?
N2 N3 N4 Cd2 -173.15(17) . . . 11_466 ?
Cd2 N3 N4 Cd2 9.5(3) . . . 11_466 ?
C3 N6 N5 N6 -0.8(2) . . . 26_464 ?
Cd2 N6 N5 N6 -173.7(3) 26_464 . . 26_464 ?
C3 N6 N5 Cd1 179.2(2) . . . . ?
Cd2 N6 N5 Cd1 6.3(3) 26_464 . . . ?
N5 Cd1 N5 N6 -172(100) 39_356 . . 26_464 ?
N2 Cd1 N5 N6 -48.11(16) 39_356 . . 26_464 ?
N2 Cd1 N5 N6 41.89(16) . . . 26_464 ?
N2 Cd1 N5 N6 -138.11(16) 26_464 . . 26_464 ?
N2 Cd1 N5 N6 131.89(16) 16_557 . . 26_464 ?
N5 Cd1 N5 N6 8(37) 39_356 . . . ?
N2 Cd1 N5 N6 131.89(16) 39_356 . . . ?
N2 Cd1 N5 N6 -138.11(16) . . . . ?
N2 Cd1 N5 N6 41.89(16) 26_464 . . . ?
N2 Cd1 N5 N6 -48.11(16) 16_557 . . . ?
O2 Cd2 O1 Cd2 75.24(11) . . . 8_656 ?
N4 Cd2 O1 Cd2 -36.97(11) 8_656 . . 8_656 ?
N1 Cd2 O1 Cd2 78.3(3) 39_356 . . 8_656 ?
N6 Cd2 O1 Cd2 -121.78(11) 26_464 . . 8_656 ?
N3 Cd2 O1 Cd2 153.74(11) . . . 8_656 ?
O2 Cd2 O1 Cd2 -40.24(11) . . . 11_466 ?
N4 Cd2 O1 Cd2 -152.45(11) 8_656 . . 11_466 ?
N1 Cd2 O1 Cd2 -37.2(3) 39_356 . . 11_466 ?
N6 Cd2 O1 Cd2 122.74(11) 26_464 . . 11_466 ?
N3 Cd2 O1 Cd2 38.26(10) . . . 11_466 ?
O3 S O2 Cd2 -148.04(12) . . . . ?
O2 S O2 Cd2 -26.2(2) 8_656 . . . ?
O2 S O2 Cd2 90.15(10) 11_466 . . . ?
O1 Cd2 O2 S -46.67(18) . . . . ?
N4 Cd2 O2 S 43.0(2) 8_656 . . . ?
N1 Cd2 O2 S 134.0(2) 39_356 . . . ?
N6 Cd2 O2 S -164.7(2) 26_464 . . . ?
N3 Cd2 O2 S -133.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.053

# Attachment 'compound_3.cif'

data_X3
_database_code_depnum_ccdc_archive 'CCDC 674094'

#============================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H58 Cd15 N72 O20 S4'
_chemical_formula_weight         3633.78

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'
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   I-43d

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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   21.3359(2)
_cell_length_b                   21.3359(2)
_cell_length_c                   21.3359(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9712.54(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7376
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.26

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6888
_exptl_absorpt_coefficient_mu    3.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_T_max  0.414
_exptl_absorpt_process_details   'Apex2 v2.1-4 (Bruker, 2007)'

_exptl_special_details           
;
H atoms on methyl (-C4) group were fixed at 0.96 Angstroms and their
distances each other were set to be identical; The hydroxyl H atom was
tentatively located in difference Fourier maps and were refined with distance
restraints of O--H = 0.82 \%A, each within a standard deviation of 0.01 \%A.
;

_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 AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\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            49236
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         27.49
_reflns_number_total             1856
_reflns_number_gt                1836
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_cell_refinement       'Apex2 v2.1-4'
_computing_data_reduction        'Apex2 v2.1-4'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'

_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^)+(0.0144P)^2^+11.7925P] 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_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881, 853 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_number_reflns         1856
_refine_ls_number_parameters     127
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0146
_refine_ls_wR_factor_ref         0.0329
_refine_ls_wR_factor_gt          0.0328
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.003
_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
C1 C 0.13346(13) 0.59122(13) 1.14499(13) 0.0266(6) Uani 1 1 d . . .
C2 C 0.19106(16) 0.56003(16) 1.16981(17) 0.0438(8) Uani 1 1 d . . .
H2A H 0.1859 0.5154 1.1681 0.066 Uiso 1 1 calc R . .
H2B H 0.1978 0.5727 1.2125 0.066 Uiso 1 1 calc R . .
H2C H 0.2265 0.5720 1.1449 0.066 Uiso 1 1 calc R . .
C3 C 0.0038(2) 0.78128(18) 0.92093(14) 0.0612(11) Uani 0.50 1 d P . .
C4 C -0.0034(5) 0.8067(4) 0.8578(4) 0.065(2) Uani 0.50 1 d PD . .
H4A H -0.028(3) 0.786(4) 0.826(3) 0.097 Uiso 0.50 1 d PD . .
H4B H 0.038(2) 0.812(4) 0.840(4) 0.097 Uiso 0.50 1 d PD . .
H4C H -0.022(3) 0.8477(18) 0.861(5) 0.097 Uiso 0.50 1 d PD . .
N6 N 0.00533(13) 0.79972(12) 0.98062(12) 0.0369(6) Uani 1 1 d . . .
N7 N 0.0038(2) 0.78128(18) 0.92093(14) 0.0612(11) Uani 0.50 1 d P . .
Cd1 Cd 0.0000 0.7500 1.1250 0.01984(8) Uani 1 4 d S . .
Cd2 Cd -0.030300(9) 0.596847(10) 1.015486(9) 0.02472(6) Uani 1 1 d . . .
N1 N 0.11285(11) 0.64699(11) 1.16397(11) 0.0256(5) Uani 1 1 d . . .
N2 N 0.06224(11) 0.65932(11) 1.12847(11) 0.0251(5) Uani 1 1 d . . .
N3 N 0.05278(11) 0.61261(11) 1.09061(11) 0.0261(5) Uani 1 1 d . . .
N4 N 0.09671(11) 0.56868(10) 1.10019(11) 0.0270(5) Uani 1 1 d . . .
N5 N 0.0000 0.7500 1.01595(15) 0.0290(7) Uani 1 2 d S . .
S S -0.05034(4) 0.44966(4) 1.05034(4) 0.0312(3) Uani 1 3 d S . .
O1 O 0.04068(9) 0.54068(9) 0.95932(9) 0.0232(7) Uani 1 3 d SD . .
H1 H 0.0630(3) 0.5630(3) 0.9370(3) 0.035 Uiso 1 3 d SD . .
O2 O -0.03960(15) 0.51168(12) 1.07887(12) 0.0552(7) Uani 1 1 d . . .
O3 O -0.08937(12) 0.41063(12) 1.08937(12) 0.0564(12) Uani 1 3 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
C1 0.0281(14) 0.0250(14) 0.0267(14) -0.0009(11) -0.0054(11) 0.0019(11)
C2 0.0441(18) 0.0369(18) 0.050(2) -0.0080(16) -0.0242(16) 0.0124(15)
C3 0.068(2) 0.089(3) 0.0262(14) 0.0128(16) 0.0087(16) 0.024(2)
C4 0.098(7) 0.059(5) 0.038(4) 0.014(4) -0.010(5) -0.019(5)
N6 0.0413(14) 0.0310(13) 0.0385(14) 0.0067(11) 0.0032(12) -0.0006(11)
N7 0.068(2) 0.089(3) 0.0262(14) 0.0128(16) 0.0087(16) 0.024(2)
Cd1 0.01853(11) 0.01853(11) 0.02246(18) 0.000 0.000 0.000
Cd2 0.02337(10) 0.02799(11) 0.02281(10) -0.00981(8) -0.00541(8) 0.00774(8)
N1 0.0278(12) 0.0239(11) 0.0252(12) -0.0025(9) -0.0105(9) 0.0031(10)
N2 0.0257(11) 0.0247(11) 0.0250(11) -0.0026(9) -0.0062(9) 0.0030(9)
N3 0.0271(12) 0.0246(12) 0.0266(12) -0.0083(10) -0.0073(9) 0.0062(9)
N4 0.0262(11) 0.0265(12) 0.0282(12) -0.0078(10) -0.0067(10) 0.0088(10)
N5 0.0349(18) 0.0284(17) 0.0236(16) 0.000 0.000 -0.0021(14)
S 0.0312(3) 0.0312(3) 0.0312(3) 0.0006(3) 0.0006(3) -0.0006(3)
O1 0.0232(7) 0.0232(7) 0.0232(7) -0.0032(8) -0.0032(8) 0.0032(8)
O2 0.086(2) 0.0351(13) 0.0450(14) -0.0061(11) 0.0025(14) -0.0083(13)
O3 0.0564(12) 0.0564(12) 0.0564(12) 0.0102(13) 0.0102(13) -0.0102(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
C1 N4 1.327(4) . ?
C1 N1 1.332(3) . ?
C1 C2 1.494(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 N6 1.333(4) . ?
C3 N7 1.344(8) 26_464 ?
C3 C3 1.344(8) 26_464 ?
C3 C4 1.461(8) . ?
C4 H4A 0.963(10) . ?
C4 H4B 0.963(10) . ?
C4 H4C 0.961(10) . ?
N6 N5 1.306(3) . ?
N6 Cd2 2.389(3) 26_464 ?
Cd1 N5 2.327(3) 39_356 ?
Cd1 N5 2.327(3) . ?
Cd1 N2 2.348(2) 39_356 ?
Cd1 N2 2.348(2) . ?
Cd1 N2 2.348(2) 26_464 ?
Cd1 N2 2.348(2) 16_557 ?
Cd2 O1 2.2727(13) . ?
Cd2 O2 2.274(3) . ?
Cd2 N4 2.334(2) 8_656 ?
Cd2 N1 2.326(2) 39_356 ?
Cd2 N6 2.389(3) 26_464 ?
Cd2 N3 2.413(2) . ?
N1 N2 1.345(3) . ?
N1 Cd2 2.326(2) 16_557 ?
N2 N3 1.299(3) . ?
N3 N4 1.341(3) . ?
N4 Cd2 2.334(2) 11_466 ?
N5 N6 1.306(3) 26_464 ?
S O3 1.442(5) . ?
S O2 1.475(2) 8_656 ?
S O2 1.475(2) . ?
S O2 1.475(2) 11_466 ?
O1 Cd2 2.2727(13) 8_656 ?
O1 Cd2 2.2727(13) 11_466 ?
O1 H1 0.824(10) . ?

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
N4 C1 N1 110.3(2) . . ?
N4 C1 C2 125.5(3) . . ?
N1 C1 C2 124.2(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 C3 N7 107.2(2) . 26_464 ?
N6 C3 C3 107.2(2) . 26_464 ?
N7 C3 C3 0.0(4) 26_464 26_464 ?
N6 C3 C4 140.7(5) . . ?
N7 C3 C4 110.8(4) 26_464 . ?
C3 C3 C4 110.8(4) 26_464 . ?
C3 C4 H4A 122(6) . . ?
C3 C4 H4B 108(7) . . ?
H4A C4 H4B 106(4) . . ?
C3 C4 H4C 108(6) . . ?
H4A C4 H4C 105(4) . . ?
H4B C4 H4C 107(4) . . ?
N5 N6 C3 108.0(3) . . ?
N5 N6 Cd2 126.1(2) . 26_464 ?
C3 N6 Cd2 125.1(2) . 26_464 ?
N5 Cd1 N5 180.000(1) 39_356 . ?
N5 Cd1 N2 91.81(6) 39_356 39_356 ?
N5 Cd1 N2 88.19(6) . 39_356 ?
N5 Cd1 N2 88.19(6) 39_356 . ?
N5 Cd1 N2 91.81(6) . . ?
N2 Cd1 N2 90.057(4) 39_356 . ?
N5 Cd1 N2 88.19(6) 39_356 26_464 ?
N5 Cd1 N2 91.81(6) . 26_464 ?
N2 Cd1 N2 90.057(4) 39_356 26_464 ?
N2 Cd1 N2 176.39(11) . 26_464 ?
N5 Cd1 N2 91.81(6) 39_356 16_557 ?
N5 Cd1 N2 88.19(6) . 16_557 ?
N2 Cd1 N2 176.39(11) 39_356 16_557 ?
N2 Cd1 N2 90.057(4) . 16_557 ?
N2 Cd1 N2 90.057(4) 26_464 16_557 ?
O1 Cd2 O2 87.15(10) . . ?
O1 Cd2 N4 91.11(6) . 8_656 ?
O2 Cd2 N4 113.63(9) . 8_656 ?
O1 Cd2 N1 168.64(9) . 39_356 ?
O2 Cd2 N1 81.51(9) . 39_356 ?
N4 Cd2 N1 94.14(8) 8_656 39_356 ?
O1 Cd2 N6 100.04(10) . 26_464 ?
O2 Cd2 N6 160.54(9) . 26_464 ?
N4 Cd2 N6 84.49(9) 8_656 26_464 ?
N1 Cd2 N6 90.50(9) 39_356 26_464 ?
O1 Cd2 N3 86.23(6) . . ?
O2 Cd2 N3 77.31(10) . . ?
N4 Cd2 N3 168.63(8) 8_656 . ?
N1 Cd2 N3 90.49(8) 39_356 . ?
N6 Cd2 N3 85.09(9) 26_464 . ?
C1 N1 N2 105.6(2) . . ?
C1 N1 Cd2 132.11(18) . 16_557 ?
N2 N1 Cd2 122.05(17) . 16_557 ?
N3 N2 N1 109.0(2) . . ?
N3 N2 Cd1 121.66(17) . . ?
N1 N2 Cd1 129.28(17) . . ?
N2 N3 N4 109.4(2) . . ?
N2 N3 Cd2 129.36(18) . . ?
N4 N3 Cd2 121.15(16) . . ?
C1 N4 N3 105.7(2) . . ?
C1 N4 Cd2 137.60(18) . 11_466 ?
N3 N4 Cd2 116.17(17) . 11_466 ?
N6 N5 N6 109.5(3) 26_464 . ?
N6 N5 Cd1 125.25(16) 26_464 . ?
N6 N5 Cd1 125.25(16) . . ?
O3 S O2 111.69(12) . 8_656 ?
O3 S O2 111.69(12) . . ?
O2 S O2 107.17(13) 8_656 . ?
O3 S O2 111.69(12) . 11_466 ?
O2 S O2 107.17(13) 8_656 11_466 ?
O2 S O2 107.17(13) . 11_466 ?
Cd2 O1 Cd2 106.14(9) 8_656 11_466 ?
Cd2 O1 Cd2 106.14(9) 8_656 . ?
Cd2 O1 Cd2 106.14(9) 11_466 . ?
Cd2 O1 H1 112.62(8) 8_656 . ?
Cd2 O1 H1 112.62(8) 11_466 . ?
Cd2 O1 H1 112.62(8) . . ?
S O2 Cd2 119.02(15) . . ?

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
N7 C3 N6 N5 1.0(6) 26_464 . . . ?
C3 C3 N6 N5 1.0(6) 26_464 . . . ?
C4 C3 N6 N5 166.5(9) . . . . ?
N7 C3 N6 Cd2 172.0(3) 26_464 . . 26_464 ?
C3 C3 N6 Cd2 172.0(3) 26_464 . . 26_464 ?
C4 C3 N6 Cd2 -22.6(10) . . . 26_464 ?
N4 C1 N1 N2 -1.2(3) . . . . ?
C2 C1 N1 N2 177.1(3) . . . . ?
N4 C1 N1 Cd2 -175.34(19) . . . 16_557 ?
C2 C1 N1 Cd2 3.0(4) . . . 16_557 ?
C1 N1 N2 N3 0.7(3) . . . . ?
Cd2 N1 N2 N3 175.63(18) 16_557 . . . ?
C1 N1 N2 Cd1 -175.64(19) . . . . ?
Cd2 N1 N2 Cd1 -0.7(3) 16_557 . . . ?
N5 Cd1 N2 N3 138.6(2) 39_356 . . . ?
N5 Cd1 N2 N3 -41.4(2) . . . . ?
N2 Cd1 N2 N3 46.83(18) 39_356 . . . ?
N2 Cd1 N2 N3 138.6(2) 26_464 . . . ?
N2 Cd1 N2 N3 -129.6(2) 16_557 . . . ?
N5 Cd1 N2 N1 -45.4(2) 39_356 . . . ?
N5 Cd1 N2 N1 134.6(2) . . . . ?
N2 Cd1 N2 N1 -137.2(3) 39_356 . . . ?
N2 Cd1 N2 N1 -45.4(2) 26_464 . . . ?
N2 Cd1 N2 N1 46.40(19) 16_557 . . . ?
N1 N2 N3 N4 0.0(3) . . . . ?
Cd1 N2 N3 N4 176.65(17) . . . . ?
N1 N2 N3 Cd2 177.27(18) . . . . ?
Cd1 N2 N3 Cd2 -6.0(3) . . . . ?
O1 Cd2 N3 N2 150.4(2) . . . . ?
O2 Cd2 N3 N2 -121.7(3) . . . . ?
N4 Cd2 N3 N2 73.6(5) 8_656 . . . ?
N1 Cd2 N3 N2 -40.5(2) 39_356 . . . ?
N6 Cd2 N3 N2 50.0(2) 26_464 . . . ?
O1 Cd2 N3 N4 -32.6(2) . . . . ?
O2 Cd2 N3 N4 55.4(2) . . . . ?
N4 Cd2 N3 N4 -109.3(4) 8_656 . . . ?
N1 Cd2 N3 N4 136.5(2) 39_356 . . . ?
N6 Cd2 N3 N4 -133.0(2) 26_464 . . . ?
N1 C1 N4 N3 1.1(3) . . . . ?
C2 C1 N4 N3 -177.1(3) . . . . ?
N1 C1 N4 Cd2 171.5(2) . . . 11_466 ?
C2 C1 N4 Cd2 -6.8(5) . . . 11_466 ?
N2 N3 N4 C1 -0.7(3) . . . . ?
Cd2 N3 N4 C1 -178.24(18) . . . . ?
N2 N3 N4 Cd2 -173.45(17) . . . 11_466 ?
Cd2 N3 N4 Cd2 9.0(3) . . . 11_466 ?
C3 N6 N5 N6 -0.4(2) . . . 26_464 ?
Cd2 N6 N5 N6 -171.2(3) 26_464 . . 26_464 ?
C3 N6 N5 Cd1 179.6(2) . . . . ?
Cd2 N6 N5 Cd1 8.8(3) 26_464 . . . ?
N5 Cd1 N5 N6 -174(100) 39_356 . . 26_464 ?
N2 Cd1 N5 N6 -49.41(16) 39_356 . . 26_464 ?
N2 Cd1 N5 N6 40.59(16) . . . 26_464 ?
N2 Cd1 N5 N6 -139.41(16) 26_464 . . 26_464 ?
N2 Cd1 N5 N6 130.59(16) 16_557 . . 26_464 ?
N5 Cd1 N5 N6 6(100) 39_356 . . . ?
N2 Cd1 N5 N6 130.59(16) 39_356 . . . ?
N2 Cd1 N5 N6 -139.41(16) . . . . ?
N2 Cd1 N5 N6 40.59(16) 26_464 . . . ?
N2 Cd1 N5 N6 -49.41(16) 16_557 . . . ?
O2 Cd2 O1 Cd2 74.83(11) . . . 8_656 ?
N4 Cd2 O1 Cd2 -38.77(10) 8_656 . . 8_656 ?
N1 Cd2 O1 Cd2 78.8(3) 39_356 . . 8_656 ?
N6 Cd2 O1 Cd2 -123.38(11) 26_464 . . 8_656 ?
N3 Cd2 O1 Cd2 152.29(11) . . . 8_656 ?
O2 Cd2 O1 Cd2 -37.82(11) . . . 11_466 ?
N4 Cd2 O1 Cd2 -151.43(11) 8_656 . . 11_466 ?
N1 Cd2 O1 Cd2 -33.8(4) 39_356 . . 11_466 ?
N6 Cd2 O1 Cd2 123.97(11) 26_464 . . 11_466 ?
N3 Cd2 O1 Cd2 39.64(10) . . . 11_466 ?
O3 S O2 Cd2 -146.29(12) . . . . ?
O2 S O2 Cd2 -23.7(2) 8_656 . . . ?
O2 S O2 Cd2 91.09(10) 11_466 . . . ?
O1 Cd2 O2 S -49.84(19) . . . . ?
N4 Cd2 O2 S 40.1(2) 8_656 . . . ?
N1 Cd2 O2 S 131.0(2) 39_356 . . . ?
N6 Cd2 O2 S -162.4(2) 26_464 . . . ?
N3 Cd2 O2 S -136.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.051

# Attachment 'compound_4.cif'

data_X4
_database_code_depnum_ccdc_archive 'CCDC 674095'

#============================================================
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H73.98 Cd15 N72 O27.99 S4'
_chemical_formula_weight         3777.73

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'
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   I-43d

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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   21.51400(10)
_cell_length_b                   21.51400(10)
_cell_length_c                   21.51400(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9957.80(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.43

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7208
_exptl_absorpt_coefficient_mu    3.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_T_max  0.4982
_exptl_absorpt_process_details   'Apex2 v2.1-4 (Bruker, 2007)'

_exptl_special_details           
;
H atoms on methyl (-C4) group were fixed at 0.96 Angstroms and their
distances each other were set to be identical; The hydroxyl H atom and
water H atoms were placed in position suggested by possible
hydrogen bonding interactions, and O-H distances were fixed at 0.82
Angstroms and the H atoms were set to ride on their parent atoms
in the final refinement cycles.
;

_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 AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\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            15915
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         7.23
_diffrn_reflns_theta_max         27.47
_reflns_number_total             1872
_reflns_number_gt                1795
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_cell_refinement       'Apex2 v2.1-4'
_computing_data_reduction        'Apex2 v2.1-4'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'

_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^)+(0.0082P)^2^] 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_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881, 881 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_number_reflns         1872
_refine_ls_number_parameters     146
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0384
_refine_ls_wR_factor_gt          0.0382
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.004
_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
C1 C 0.13075(16) 0.59074(16) 1.14588(16) 0.0213(7) Uani 1 1 d . . .
C2 C 0.18687(18) 0.55974(19) 1.1715(2) 0.0343(9) Uani 1 1 d . . .
H2A H 0.1803 0.5156 1.1726 0.051 Uiso 1 1 calc R . .
H2B H 0.1945 0.5747 1.2129 0.051 Uiso 1 1 calc R . .
H2C H 0.2221 0.5689 1.1457 0.051 Uiso 1 1 calc R . .
C3 C 0.0058(2) 0.78088(17) 0.92178(16) 0.0399(9) Uani 0.50 1 d P A -1
C4 C -0.0014(6) 0.8132(5) 0.8619(4) 0.050(3) Uani 0.50 1 d PD A -1
H4A H -0.036(3) 0.807(5) 0.834(4) 0.075 Uiso 0.50 1 d PD B -1
H4B H 0.037(2) 0.807(5) 0.839(5) 0.075 Uiso 0.50 1 d PD C -1
H4C H -0.003(4) 0.855(2) 0.878(6) 0.075 Uiso 0.50 1 d PD D -1
N6 N 0.00861(16) 0.79951(15) 0.98067(14) 0.0299(7) Uani 1 1 d . . -1
N7 N 0.0058(2) 0.78088(17) 0.92178(16) 0.0399(9) Uani 0.50 1 d P E -1
O4 O 0.0471(4) 0.6171(4) 0.8559(5) 0.067(5) Uani 0.376(17) 1 d PD F -1
H4D H 0.0833 0.6276 0.8470 0.100 Uiso 0.376(17) 1 d PR F -1
H4E H 0.0329 0.6281 0.8124 0.100 Uiso 0.376(17) 1 d PR F -1
O5 O -0.0514(6) 0.6864(8) 0.7776(9) 0.103(11) Uani 0.29(2) 1 d P G -1
H5A H -0.0384 0.7188 0.7621 0.154 Uiso 0.29(2) 1 d PRD G -1
H5B H -0.0820 0.6972 0.7984 0.154 Uiso 0.29(2) 1 d PRD G -1
Cd1 Cd 0.0000 0.7500 1.1250 0.01688(11) Uani 1 4 d S . .
Cd2 Cd -0.030690(11) 0.597786(12) 1.014927(11) 0.02016(7) Uani 1 1 d . . .
N1 N 0.11014(13) 0.64724(13) 1.16460(14) 0.0208(6) Uani 1 1 d . . .
N2 N 0.06059(13) 0.65889(14) 1.12819(14) 0.0212(6) Uani 1 1 d . . .
N3 N 0.05109(13) 0.61288(13) 1.09044(14) 0.0209(6) Uani 1 1 d . . .
N4 N 0.09447(14) 0.56884(13) 1.10035(14) 0.0218(6) Uani 1 1 d . . .
N5 N 0.0000 0.7500 1.0164(2) 0.0274(10) Uani 1 2 d S . .
S S -0.05038(4) 0.44962(4) 1.05038(4) 0.0238(3) Uani 1 3 d S . .
O1 O 0.03773(11) 0.53773(11) 0.96227(11) 0.0182(8) Uani 1 3 d S . .
H1 H 0.0592 0.5592 0.9408 0.027 Uiso 1 3 d SR . .
O2 O -0.04634(15) 0.51288(14) 1.07623(14) 0.0393(7) Uani 1 1 d . . .
O3 O -0.08966(14) 0.41034(14) 1.08966(14) 0.0532(15) Uani 1 3 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
C1 0.0231(17) 0.0172(17) 0.0236(18) -0.0043(14) -0.0049(15) 0.0004(14)
C2 0.035(2) 0.031(2) 0.038(2) -0.0042(18) -0.0152(19) 0.0059(18)
C3 0.061(3) 0.039(2) 0.0201(16) 0.0038(16) 0.0073(18) 0.005(2)
C4 0.074(7) 0.054(6) 0.021(4) 0.012(4) -0.007(5) -0.018(5)
N6 0.0399(19) 0.0253(16) 0.0245(16) 0.0009(13) 0.0003(14) -0.0065(15)
N7 0.061(3) 0.039(2) 0.0201(16) 0.0038(16) 0.0073(18) 0.005(2)
O4 0.055(7) 0.055(7) 0.090(9) -0.007(6) 0.031(6) -0.022(5)
O5 0.046(10) 0.118(17) 0.14(2) -0.033(12) 0.008(9) 0.008(8)
Cd1 0.01617(15) 0.01617(15) 0.0183(2) 0.000 0.000 0.000
Cd2 0.02042(13) 0.02121(13) 0.01884(13) -0.00529(10) -0.00308(10) 0.00469(10)
N1 0.0202(15) 0.0205(14) 0.0218(15) -0.0035(12) -0.0051(12) 0.0014(12)
N2 0.0200(14) 0.0201(14) 0.0236(14) -0.0021(12) -0.0039(12) 0.0035(12)
N3 0.0221(15) 0.0172(14) 0.0236(15) -0.0057(12) -0.0038(12) 0.0039(12)
N4 0.0208(14) 0.0218(15) 0.0227(14) -0.0048(12) -0.0055(13) 0.0056(13)
N5 0.035(2) 0.025(2) 0.022(2) 0.000 0.000 -0.0051(19)
S 0.0238(3) 0.0238(3) 0.0238(3) 0.0036(3) 0.0036(3) -0.0036(3)
O1 0.0182(8) 0.0182(8) 0.0182(8) -0.0009(10) -0.0009(10) 0.0009(10)
O2 0.0565(19) 0.0278(15) 0.0337(15) -0.0053(13) 0.0077(13) -0.0008(13)
O3 0.0532(15) 0.0532(15) 0.0532(15) 0.0174(15) 0.0174(15) -0.0174(15)

_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
C1 N4 1.338(5) . ?
C1 N1 1.355(4) . ?
C1 C2 1.486(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 N6 1.330(5) . ?
C3 C4 1.471(9) . ?
C4 H4A 0.962(10) . ?
C4 H4B 0.959(10) . ?
C4 H4C 0.960(10) . ?
N6 N5 1.327(4) . ?
N6 Cd2 2.377(3) 26_464 ?
O4 H4D 0.8350 . ?
O4 H4E 1.0120 . ?
O5 H5A 0.8211 . ?
O5 H5B 0.8283 . ?
Cd1 N5 2.336(4) 39_356 ?
Cd1 N5 2.336(4) . ?
Cd1 N2 2.355(3) 39_356 ?
Cd1 N2 2.355(3) . ?
Cd1 N2 2.355(3) 26_464 ?
Cd1 N2 2.355(3) 16_557 ?
Cd2 O1 2.2626(14) . ?
Cd2 O2 2.278(3) . ?
Cd2 N4 2.345(3) 8_656 ?
Cd2 N1 2.350(3) 39_356 ?
Cd2 N6 2.377(3) 26_464 ?
Cd2 N3 2.417(3) . ?
N1 N2 1.346(4) . ?
N1 Cd2 2.350(3) 16_557 ?
N2 N3 1.297(4) . ?
N3 N4 1.347(4) . ?
N4 Cd2 2.345(3) 11_466 ?
N5 N6 1.327(4) 26_464 ?
S O3 1.464(5) . ?
S O2 1.473(3) 8_656 ?
S O2 1.473(3) . ?
S O2 1.473(3) 11_466 ?
O1 Cd2 2.2626(14) 8_656 ?
O1 Cd2 2.2626(14) 11_466 ?
O1 H1 0.7998 . ?

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
N4 C1 N1 110.0(3) . . ?
N4 C1 C2 126.0(3) . . ?
N1 C1 C2 123.9(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 C3 C4 134.1(5) . . ?
C3 C4 H4A 123(8) . . ?
C3 C4 H4B 107(8) . . ?
H4A C4 H4B 109(5) . . ?
C3 C4 H4C 98(8) . . ?
H4A C4 H4C 109(5) . . ?
H4B C4 H4C 110(5) . . ?
N5 N6 C3 107.7(3) . . ?
N5 N6 Cd2 126.5(2) . 26_464 ?
C3 N6 Cd2 125.8(2) . 26_464 ?
H4D O4 H4E 90.2 . . ?
H5A O5 H5B 104.7 . . ?
N5 Cd1 N5 180.000(1) 39_356 . ?
N5 Cd1 N2 91.67(7) 39_356 39_356 ?
N5 Cd1 N2 88.33(7) . 39_356 ?
N5 Cd1 N2 88.33(7) 39_356 . ?
N5 Cd1 N2 91.67(7) . . ?
N2 Cd1 N2 90.049(5) 39_356 . ?
N5 Cd1 N2 88.33(7) 39_356 26_464 ?
N5 Cd1 N2 91.67(7) . 26_464 ?
N2 Cd1 N2 90.049(5) 39_356 26_464 ?
N2 Cd1 N2 176.66(15) . 26_464 ?
N5 Cd1 N2 91.67(7) 39_356 16_557 ?
N5 Cd1 N2 88.33(7) . 16_557 ?
N2 Cd1 N2 176.66(15) 39_356 16_557 ?
N2 Cd1 N2 90.049(5) . 16_557 ?
N2 Cd1 N2 90.049(5) 26_464 16_557 ?
O1 Cd2 O2 85.87(12) . . ?
O1 Cd2 N4 90.78(7) . 8_656 ?
O2 Cd2 N4 109.03(11) . 8_656 ?
O1 Cd2 N1 166.47(11) . 39_356 ?
O2 Cd2 N1 80.67(11) . 39_356 ?
N4 Cd2 N1 94.93(10) 8_656 39_356 ?
O1 Cd2 N6 104.21(13) . 26_464 ?
O2 Cd2 N6 162.62(10) . 26_464 ?
N4 Cd2 N6 85.28(11) 8_656 26_464 ?
N1 Cd2 N6 88.50(10) 39_356 26_464 ?
O1 Cd2 N3 86.54(7) . . ?
O2 Cd2 N3 79.99(11) . . ?
N4 Cd2 N3 170.40(10) 8_656 . ?
N1 Cd2 N3 89.71(10) 39_356 . ?
N6 Cd2 N3 86.44(11) 26_464 . ?
C1 N1 N2 104.7(3) . . ?
C1 N1 Cd2 131.1(2) . 16_557 ?
N2 N1 Cd2 123.9(2) . 16_557 ?
N3 N2 N1 110.3(3) . . ?
N3 N2 Cd1 122.0(2) . . ?
N1 N2 Cd1 127.6(2) . . ?
N2 N3 N4 109.2(3) . . ?
N2 N3 Cd2 129.7(2) . . ?
N4 N3 Cd2 121.1(2) . . ?
C1 N4 N3 105.8(3) . . ?
C1 N4 Cd2 136.1(2) . 11_466 ?
N3 N4 Cd2 117.4(2) . 11_466 ?
N6 N5 N6 109.2(4) 26_464 . ?
N6 N5 Cd1 125.42(19) 26_464 . ?
N6 N5 Cd1 125.42(19) . . ?
O3 S O2 110.47(13) . 8_656 ?
O3 S O2 110.47(13) . . ?
O2 S O2 108.45(14) 8_656 . ?
O3 S O2 110.47(13) . 11_466 ?
O2 S O2 108.45(14) 8_656 11_466 ?
O2 S O2 108.45(14) . 11_466 ?
Cd2 O1 Cd2 109.37(10) 8_656 11_466 ?
Cd2 O1 Cd2 109.37(10) 8_656 . ?
Cd2 O1 Cd2 109.37(10) 11_466 . ?
Cd2 O1 H1 109.6 8_656 . ?
Cd2 O1 H1 109.5 11_466 . ?
Cd2 O1 H1 109.6 . . ?
S O2 Cd2 122.09(17) . . ?

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
C4 C3 N6 N5 164.9(8) . . . . ?
C4 C3 N6 Cd2 -18.2(9) . . . 26_464 ?
N4 C1 N1 N2 -0.7(4) . . . . ?
C2 C1 N1 N2 177.4(4) . . . . ?
N4 C1 N1 Cd2 -174.1(2) . . . 16_557 ?
C2 C1 N1 Cd2 4.0(5) . . . 16_557 ?
C1 N1 N2 N3 0.6(4) . . . . ?
Cd2 N1 N2 N3 174.6(2) 16_557 . . . ?
C1 N1 N2 Cd1 -176.0(2) . . . . ?
Cd2 N1 N2 Cd1 -2.0(4) 16_557 . . . ?
N5 Cd1 N2 N3 139.2(3) 39_356 . . . ?
N5 Cd1 N2 N3 -40.8(3) . . . . ?
N2 Cd1 N2 N3 47.5(2) 39_356 . . . ?
N2 Cd1 N2 N3 139.2(3) 26_464 . . . ?
N2 Cd1 N2 N3 -129.1(3) 16_557 . . . ?
N5 Cd1 N2 N1 -44.6(3) 39_356 . . . ?
N5 Cd1 N2 N1 135.4(3) . . . . ?
N2 Cd1 N2 N1 -136.3(3) 39_356 . . . ?
N2 Cd1 N2 N1 -44.6(3) 26_464 . . . ?
N2 Cd1 N2 N1 47.1(2) 16_557 . . . ?
N1 N2 N3 N4 -0.2(4) . . . . ?
Cd1 N2 N3 N4 176.5(2) . . . . ?
N1 N2 N3 Cd2 177.1(2) . . . . ?
Cd1 N2 N3 Cd2 -6.1(4) . . . . ?
O1 Cd2 N3 N2 153.2(3) . . . . ?
O2 Cd2 N3 N2 -120.4(3) . . . . ?
N4 Cd2 N3 N2 79.2(7) 8_656 . . . ?
N1 Cd2 N3 N2 -39.8(3) 39_356 . . . ?
N6 Cd2 N3 N2 48.7(3) 26_464 . . . ?
O1 Cd2 N3 N4 -29.8(3) . . . . ?
O2 Cd2 N3 N4 56.7(3) . . . . ?
N4 Cd2 N3 N4 -103.8(6) 8_656 . . . ?
N1 Cd2 N3 N4 137.2(3) 39_356 . . . ?
N6 Cd2 N3 N4 -134.3(3) 26_464 . . . ?
N1 C1 N4 N3 0.6(4) . . . . ?
C2 C1 N4 N3 -177.5(3) . . . . ?
N1 C1 N4 Cd2 170.5(2) . . . 11_466 ?
C2 C1 N4 Cd2 -7.5(6) . . . 11_466 ?
N2 N3 N4 C1 -0.2(4) . . . . ?
Cd2 N3 N4 C1 -177.8(2) . . . . ?
N2 N3 N4 Cd2 -172.3(2) . . . 11_466 ?
Cd2 N3 N4 Cd2 10.0(3) . . . 11_466 ?
C3 N6 N5 N6 -0.4(2) . . . 26_464 ?
Cd2 N6 N5 N6 -177.3(3) 26_464 . . 26_464 ?
C3 N6 N5 Cd1 179.6(2) . . . . ?
Cd2 N6 N5 Cd1 2.7(3) 26_464 . . . ?
N5 Cd1 N5 N6 -170(100) 39_356 . . 26_464 ?
N2 Cd1 N5 N6 -46.5(2) 39_356 . . 26_464 ?
N2 Cd1 N5 N6 43.5(2) . . . 26_464 ?
N2 Cd1 N5 N6 -136.5(2) 26_464 . . 26_464 ?
N2 Cd1 N5 N6 133.5(2) 16_557 . . 26_464 ?
N5 Cd1 N5 N6 10(100) 39_356 . . . ?
N2 Cd1 N5 N6 133.5(2) 39_356 . . . ?
N2 Cd1 N5 N6 -136.5(2) . . . . ?
N2 Cd1 N5 N6 43.5(2) 26_464 . . . ?
N2 Cd1 N5 N6 -46.5(2) 16_557 . . . ?
O2 Cd2 O1 Cd2 75.15(14) . . . 8_656 ?
N4 Cd2 O1 Cd2 -33.88(14) 8_656 . . 8_656 ?
N1 Cd2 O1 Cd2 81.2(3) 39_356 . . 8_656 ?
N6 Cd2 O1 Cd2 -119.21(15) 26_464 . . 8_656 ?
N3 Cd2 O1 Cd2 155.35(14) . . . 8_656 ?
O2 Cd2 O1 Cd2 -44.61(14) . . . 11_466 ?
N4 Cd2 O1 Cd2 -153.64(14) 8_656 . . 11_466 ?
N1 Cd2 O1 Cd2 -38.6(4) 39_356 . . 11_466 ?
N6 Cd2 O1 Cd2 121.03(14) 26_464 . . 11_466 ?
N3 Cd2 O1 Cd2 35.59(13) . . . 11_466 ?
O3 S O2 Cd2 -151.38(14) . . . . ?
O2 S O2 Cd2 -30.2(3) 8_656 . . . ?
O2 S O2 Cd2 87.42(13) 11_466 . . . ?
O1 Cd2 O2 S -40.8(2) . . . . ?
N4 Cd2 O2 S 48.6(2) 8_656 . . . ?
N1 Cd2 O2 S 140.7(2) 39_356 . . . ?
N6 Cd2 O2 S -167.2(3) 26_464 . . . ?
N3 Cd2 O2 S -128.0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4D O3 0.83 1.81 2.632(10) 169.2 37_454
O4 H4E O5 1.01 2.33 3.090(12) 131.1 .
O1 H1 O4 0.80 2.23 2.862(12) 136.7 .
O1 H1 O4 0.80 2.23 2.862(12) 136.9 11_466
O1 H1 O4 0.80 2.23 2.862(12) 136.9 8_656
O5 H5B O2 0.83 2.15 2.879(13) 146.1 22_365

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.061