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

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#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_cdbbtzsip1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H86 Cd3 N24 O30 S2'
_chemical_formula_weight         2072.89

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'
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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.187(3)
_cell_length_b                   13.377(4)
_cell_length_c                   17.241(5)
_cell_angle_alpha                101.129(8)
_cell_angle_beta                 100.063(7)
_cell_angle_gamma                93.506(5)
_cell_volume                     2258.7(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1054
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5551
_exptl_absorpt_correction_T_max  0.8851
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19974
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         26.30
_reflns_number_total             9035
_reflns_number_gt                6346
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1130P)²+1.5420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9035
_refine_ls_number_parameters     523
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.2190
_refine_ls_wR_factor_gt          0.1951
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.5000 1.5000 0.5000 0.0531(2) Uani 1 2 d SD . .
Cd2 Cd 0.72178(4) 0.92000(4) 0.85012(3) 0.03716(18) Uani 1 1 d . . .
S1 S 0.15369(17) 0.49120(13) 0.71735(10) 0.0413(4) Uani 1 1 d . . .
O1 O 0.5489(5) 0.7921(4) 0.8030(3) 0.0568(14) Uani 1 1 d . . .
O2 O 0.4738(4) 0.9336(4) 0.8540(3) 0.0488(12) Uani 1 1 d . . .
O3 O -0.0301(4) 0.9280(4) 0.8474(3) 0.0466(12) Uani 1 1 d . . .
O4 O -0.1501(4) 0.7784(4) 0.8164(3) 0.0450(11) Uani 1 1 d . . .
O5 O 0.2820(5) 0.4613(4) 0.6994(4) 0.0641(15) Uani 1 1 d . . .
O6 O 0.0532(6) 0.4787(4) 0.6451(3) 0.0585(14) Uani 1 1 d . . .
O7 O 0.1120(6) 0.4426(4) 0.7781(3) 0.0611(15) Uani 1 1 d . . .
O8 O 1.3603(7) 1.6266(5) 0.4781(5) 0.0805(19) Uani 1 1 d D . .
O9 O 1.5204(6) 1.4649(7) 0.3675(4) 0.089(2) Uani 1 1 d D . .
N1 N 1.0945(6) 1.3433(5) 0.4479(3) 0.0433(13) Uani 1 1 d . . .
N2 N 1.1375(7) 1.2788(5) 0.3864(4) 0.0550(16) Uani 1 1 d . . .
N3 N 1.3068(6) 1.3919(5) 0.4618(4) 0.0503(15) Uani 1 1 d . . .
N4 N 0.7356(7) 0.9541(7) 0.6029(4) 0.0756(17) Uani 1 1 d . . .
N5 N 0.6081(7) 0.9741(7) 0.5987(4) 0.0756(17) Uani 1 1 d . . .
N6 N 0.6971(6) 0.9578(5) 0.7226(3) 0.0479(14) Uani 1 1 d . . .
N7 N 0.8011(5) 1.2483(4) 0.9771(3) 0.0418(13) Uani 1 1 d . . .
N8 N 0.9240(6) 1.2145(5) 0.9980(4) 0.0460(14) Uani 1 1 d . . .
N9 N 0.7765(5) 1.0861(4) 0.9192(3) 0.0401(13) Uani 1 1 d . . .
N10 N 0.7095(5) 0.7502(4) 1.0437(3) 0.0402(13) Uani 1 1 d . . .
N11 N 0.6272(6) 0.8213(5) 1.0683(4) 0.0493(15) Uani 1 1 d . . .
N12 N 0.7272(5) 0.8687(5) 0.9729(3) 0.0433(13) Uani 1 1 d . . .
C1 C 0.9154(7) 1.2323(6) 0.4751(4) 0.0465(17) Uani 1 1 d . . .
C2 C 0.8395(8) 1.1551(7) 0.4172(5) 0.059(2) Uani 1 1 d . . .
H2A H 0.8135 1.1652 0.3645 0.071 Uiso 1 1 calc R . .
C3 C 0.8006(8) 1.0618(7) 0.4360(5) 0.063(2) Uani 1 1 d . . .
H3A H 0.7487 1.0099 0.3957 0.076 Uiso 1 1 calc R . .
C4 C 0.8375(8) 1.0452(6) 0.5128(4) 0.0491(17) Uani 1 1 d . . .
C5 C 0.9160(8) 1.1218(6) 0.5711(4) 0.0537(19) Uani 1 1 d . . .
H5A H 0.9440 1.1108 0.6234 0.064 Uiso 1 1 calc R . .
C6 C 0.9532(7) 1.2139(6) 0.5528(4) 0.0463(17) Uani 1 1 d . . .
H6A H 1.0051 1.2655 0.5933 0.056 Uiso 1 1 calc R . .
C7 C 0.9561(7) 1.3330(6) 0.4548(5) 0.0491(17) Uani 1 1 d . . .
H7A H 0.9002 1.3388 0.4038 0.059 Uiso 1 1 calc R . .
H7B H 0.9400 1.3890 0.4968 0.059 Uiso 1 1 calc R . .
C8 C 0.8004(10) 0.9435(7) 0.5326(5) 0.064(2) Uani 1 1 d . . .
H8A H 0.7397 0.9008 0.4860 0.077 Uiso 1 1 calc R . .
H8B H 0.8815 0.9086 0.5430 0.077 Uiso 1 1 calc R . .
C9 C 1.2656(8) 1.3149(6) 0.3985(5) 0.0551(19) Uani 1 1 d . . .
H9A H 1.3234 1.2879 0.3646 0.066 Uiso 1 1 calc R . .
C10 C 1.1944(8) 1.4087(6) 0.4917(5) 0.0510(18) Uani 1 1 d . . .
H10A H 1.1884 1.4592 0.5368 0.061 Uiso 1 1 calc R . .
C11 C 0.5900(8) 0.9766(8) 0.6734(5) 0.0682(18) Uani 1 1 d . . .
H11A H 0.5086 0.9904 0.6900 0.082 Uiso 1 1 calc R . .
C12 C 0.7867(8) 0.9445(8) 0.6759(5) 0.0682(18) Uani 1 1 d . . .
H12A H 0.8751 0.9301 0.6927 0.082 Uiso 1 1 calc R . .
C13 C 0.8951(7) 1.4299(5) 1.0047(4) 0.0421(15) Uani 1 1 d . . .
C14 C 1.0052(7) 1.4560(6) 1.0653(4) 0.0455(16) Uani 1 1 d . . .
H14A H 1.0091 1.4265 1.1108 0.055 Uiso 1 1 calc R . .
C15 C 1.1106(7) 1.5238(6) 1.0623(5) 0.0512(18) Uani 1 1 d . . .
H15A H 1.1856 1.5390 1.1045 0.061 Uiso 1 1 calc R . .
C16 C 0.7814(7) 1.3544(5) 1.0093(5) 0.0448(16) Uani 1 1 d . . .
H16A H 0.7719 1.3613 1.0656 0.054 Uiso 1 1 calc R . .
H16B H 0.6979 1.3714 0.9791 0.054 Uiso 1 1 calc R . .
C17 C 0.9024(7) 1.1176(6) 0.9617(5) 0.0497(18) Uani 1 1 d . . .
H17A H 0.9699 1.0728 0.9649 0.060 Uiso 1 1 calc R . .
C18 C 0.7165(7) 1.1711(6) 0.9312(4) 0.0472(17) Uani 1 1 d . . .
H18A H 0.6263 1.1763 0.9100 0.057 Uiso 1 1 calc R . .
C19 C 0.6029(7) 0.5771(5) 1.0362(4) 0.0405(15) Uani 1 1 d . . .
C20 C 0.5463(7) 0.5196(5) 1.0819(4) 0.0410(15) Uani 1 1 d . . .
H20A H 0.5778 0.5321 1.1378 0.049 Uiso 1 1 calc R . .
C21 C 0.4425(7) 0.4429(6) 1.0464(4) 0.0453(16) Uani 1 1 d . . .
H21A H 0.4034 0.4048 1.0784 0.054 Uiso 1 1 calc R . .
C22 C 0.7198(7) 0.6576(5) 1.0750(4) 0.0468(17) Uani 1 1 d . . .
H22A H 0.7234 0.6743 1.1332 0.056 Uiso 1 1 calc R . .
H22B H 0.8035 0.6292 1.0656 0.056 Uiso 1 1 calc R . .
C23 C 0.6423(7) 0.8918(6) 1.0246(4) 0.0481(17) Uani 1 1 d . . .
H23A H 0.5983 0.9518 1.0292 0.058 Uiso 1 1 calc R . .
C24 C 0.7666(6) 0.7795(5) 0.9873(4) 0.0408(15) Uani 1 1 d . . .
H24A H 0.8270 0.7423 0.9608 0.049 Uiso 1 1 calc R . .
C25 C 0.3180(6) 0.7824(5) 0.8084(4) 0.0369(6) Uani 1 1 d . . .
C26 C 0.2064(6) 0.8336(5) 0.8247(4) 0.0369(6) Uani 1 1 d . . .
H26A H 0.2167 0.9040 0.8475 0.044 Uiso 1 1 calc R . .
C27 C 0.0810(6) 0.7792(5) 0.8069(4) 0.0369(6) Uani 1 1 d . . .
C28 C 0.0644(6) 0.6724(5) 0.7768(4) 0.0369(6) Uani 1 1 d . . .
H28A H -0.0191 0.6343 0.7694 0.044 Uiso 1 1 calc R . .
C29 C 0.1772(6) 0.6258(5) 0.7585(4) 0.0369(6) Uani 1 1 d . . .
C30 C 0.3028(6) 0.6789(5) 0.7750(4) 0.0369(6) Uani 1 1 d . . .
H30A H 0.3774 0.6448 0.7636 0.044 Uiso 1 1 calc R . .
C31 C 0.4559(6) 0.8398(5) 0.8230(4) 0.0416(16) Uani 1 1 d . . .
C32 C -0.0424(6) 0.8315(5) 0.8247(4) 0.0355(14) Uani 1 1 d . . .
O10 O 0.3298(8) 0.4070(6) 0.2299(4) 0.090(2) Uani 1 1 d D . .
O11 O 0.9254(9) 0.9233(8) 0.2242(6) 0.0938(13) Uani 0.75 1 d P . .
O12 O 0.7946(9) 1.4340(8) 0.6721(6) 0.0938(13) Uani 0.75 1 d P . .
O13 O 0.6673(9) 0.9170(8) 0.2500(6) 0.0938(13) Uani 0.75 1 d P . .
O14 O 1.4711(9) 1.8032(8) 0.4515(6) 0.0938(13) Uani 0.75 1 d P . .
O15 O 1.0337(9) 0.7442(8) 0.2080(6) 0.0938(13) Uani 0.75 1 d P . .
O16 O 0.5899(19) 0.7331(16) 0.3078(16) 0.130(5) Uani 0.50 1 d P . .
O17 O 0.6773(19) 0.7550(16) 0.3529(16) 0.130(5) Uani 0.50 1 d P . .
O18 O 0.713(3) 1.264(3) 0.716(3) 0.130(5) Uani 0.25 1 d P . .
H1W H 1.307(12) 1.608(9) 0.433(4) 0.156 Uiso 1 1 d D . .
H2W H 1.390(13) 1.690(4) 0.483(7) 0.156 Uiso 1 1 d D . .
H3W H 1.580(8) 1.498(10) 0.351(6) 0.156 Uiso 1 1 d D . .
H4W H 1.446(3) 1.455(11) 0.3368(12) 0.156 Uiso 1 1 d D . .
H5W H 0.324(8) 0.341(3) 0.207(8) 0.156 Uiso 1 1 d D . .
H6W H 0.245(4) 0.422(8) 0.221(5) 0.156 Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.287(6) . ?
Cd1 N3 2.287(6) 2_886 ?
Cd1 O9 2.290(6) 2_886 ?
Cd1 O9 2.290(6) . ?
Cd1 O8 2.322(7) 2_886 ?
Cd1 O8 2.322(7) . ?
Cd2 N9 2.294(6) . ?
Cd2 O1 2.298(5) . ?
Cd2 N6 2.325(6) . ?
Cd2 N12 2.341(6) . ?
Cd2 O4 2.403(5) 1_655 ?
Cd2 O3 2.532(4) 1_655 ?
Cd2 O2 2.555(4) . ?
S1 O6 1.442(5) . ?
S1 O7 1.443(5) . ?
S1 O5 1.456(5) . ?
S1 C29 1.788(7) . ?
O1 C31 1.235(8) . ?
O2 C31 1.254(8) . ?
O3 C32 1.266(8) . ?
O3 Cd2 2.532(4) 1_455 ?
O4 C32 1.241(8) . ?
O4 Cd2 2.403(5) 1_455 ?
O8 H1W 0.86(2) . ?
O8 H2W 0.87(2) . ?
O9 H3W 0.84(2) . ?
O9 H4W 0.83(2) . ?
N1 C10 1.319(9) . ?
N1 N2 1.385(8) . ?
N1 C7 1.436(8) . ?
N2 C9 1.330(10) . ?
N3 C9 1.334(10) . ?
N3 C10 1.349(9) . ?
N4 C12 1.309(10) . ?
N4 N5 1.334(10) . ?
N4 C8 1.466(10) . ?
N5 C11 1.327(10) . ?
N6 C12 1.317(9) . ?
N6 C11 1.329(10) . ?
N7 C18 1.332(9) . ?
N7 N8 1.370(8) . ?
N7 C16 1.460(9) . ?
N8 C17 1.313(9) . ?
N9 C18 1.322(9) . ?
N9 C17 1.358(9) . ?
N10 C24 1.325(9) . ?
N10 N11 1.361(8) . ?
N10 C22 1.446(8) . ?
N11 C23 1.334(9) . ?
N12 C24 1.336(9) . ?
N12 C23 1.354(8) . ?
C1 C2 1.376(11) . ?
C1 C6 1.401(10) . ?
C1 C7 1.507(10) . ?
C2 C3 1.400(11) . ?
C2 H2A 0.9400 . ?
C3 C4 1.376(10) . ?
C3 H3A 0.9400 . ?
C4 C5 1.386(11) . ?
C4 C8 1.507(10) . ?
C5 C6 1.377(10) . ?
C5 H5A 0.9400 . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9400 . ?
C10 H10A 0.9400 . ?
C11 H11A 0.9400 . ?
C12 H12A 0.9400 . ?
C13 C14 1.369(10) . ?
C13 C15 1.406(11) 2_787 ?
C13 C16 1.512(9) . ?
C14 C15 1.378(10) . ?
C14 H14A 0.9400 . ?
C15 C13 1.406(11) 2_787 ?
C15 H15A 0.9400 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9400 . ?
C18 H18A 0.9400 . ?
C19 C20 1.372(9) . ?
C19 C21 1.386(9) 2_667 ?
C19 C22 1.520(10) . ?
C20 C21 1.394(10) . ?
C20 H20A 0.9400 . ?
C21 C19 1.386(9) 2_667 ?
C21 H21A 0.9400 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 H23A 0.9400 . ?
C24 H24A 0.9400 . ?
C25 C30 1.381(10) . ?
C25 C26 1.405(9) . ?
C25 C31 1.516(9) . ?
C26 C27 1.386(8) . ?
C26 H26A 0.9400 . ?
C27 C28 1.411(9) . ?
C27 C32 1.524(8) . ?
C28 C29 1.395(8) . ?
C28 H28A 0.9400 . ?
C29 C30 1.381(8) . ?
C30 H30A 0.9400 . ?
O10 H5W 0.89(2) . ?
O10 H6W 0.89(2) . ?
O16 O17 1.06(3) . ?

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
N3 Cd1 N3 180.000(1) . 2_886 ?
N3 Cd1 O9 93.0(2) . 2_886 ?
N3 Cd1 O9 87.0(2) 2_886 2_886 ?
N3 Cd1 O9 87.0(2) . . ?
N3 Cd1 O9 93.0(2) 2_886 . ?
O9 Cd1 O9 180.00(7) 2_886 . ?
N3 Cd1 O8 95.3(2) . 2_886 ?
N3 Cd1 O8 84.7(2) 2_886 2_886 ?
O9 Cd1 O8 91.4(3) 2_886 2_886 ?
O9 Cd1 O8 88.6(3) . 2_886 ?
N3 Cd1 O8 84.7(2) . . ?
N3 Cd1 O8 95.3(2) 2_886 . ?
O9 Cd1 O8 88.6(3) 2_886 . ?
O9 Cd1 O8 91.4(3) . . ?
O8 Cd1 O8 180.000(3) 2_886 . ?
N9 Cd2 O1 144.01(18) . . ?
N9 Cd2 N6 95.7(2) . . ?
O1 Cd2 N6 89.6(2) . . ?
N9 Cd2 N12 89.2(2) . . ?
O1 Cd2 N12 84.2(2) . . ?
N6 Cd2 N12 173.9(2) . . ?
N9 Cd2 O4 133.82(18) . 1_655 ?
O1 Cd2 O4 81.00(17) . 1_655 ?
N6 Cd2 O4 93.60(19) . 1_655 ?
N12 Cd2 O4 85.66(18) . 1_655 ?
N9 Cd2 O3 82.91(18) . 1_655 ?
O1 Cd2 O3 133.06(17) . 1_655 ?
N6 Cd2 O3 85.48(18) . 1_655 ?
N12 Cd2 O3 98.84(18) . 1_655 ?
O4 Cd2 O3 52.89(16) 1_655 1_655 ?
N9 Cd2 O2 91.36(17) . . ?
O1 Cd2 O2 52.81(17) . . ?
N6 Cd2 O2 92.26(18) . . ?
N12 Cd2 O2 83.89(18) . . ?
O4 Cd2 O2 133.37(16) 1_655 . ?
O3 Cd2 O2 173.58(16) 1_655 . ?
O6 S1 O7 113.6(4) . . ?
O6 S1 O5 111.6(3) . . ?
O7 S1 O5 112.3(4) . . ?
O6 S1 C29 105.2(3) . . ?
O7 S1 C29 106.7(3) . . ?
O5 S1 C29 106.8(3) . . ?
C31 O1 Cd2 99.2(4) . . ?
C31 O2 Cd2 86.5(4) . . ?
C32 O3 Cd2 88.8(4) . 1_455 ?
C32 O4 Cd2 95.5(4) . 1_455 ?
Cd1 O8 H1W 110(9) . . ?
Cd1 O8 H2W 123(9) . . ?
H1W O8 H2W 109(3) . . ?
Cd1 O9 H3W 121(9) . . ?
Cd1 O9 H4W 112(2) . . ?
H3W O9 H4W 114(4) . . ?
C10 N1 N2 110.7(6) . . ?
C10 N1 C7 130.0(6) . . ?
N2 N1 C7 119.3(6) . . ?
C9 N2 N1 100.9(6) . . ?
C9 N3 C10 103.2(6) . . ?
C9 N3 Cd1 131.3(5) . . ?
C10 N3 Cd1 124.1(5) . . ?
C12 N4 N5 109.9(7) . . ?
C12 N4 C8 128.1(7) . . ?
N5 N4 C8 122.0(7) . . ?
C11 N5 N4 102.6(7) . . ?
C12 N6 C11 102.9(6) . . ?
C12 N6 Cd2 124.6(5) . . ?
C11 N6 Cd2 131.3(5) . . ?
C18 N7 N8 109.6(6) . . ?
C18 N7 C16 131.4(6) . . ?
N8 N7 C16 118.9(6) . . ?
C17 N8 N7 101.7(6) . . ?
C18 N9 C17 102.0(6) . . ?
C18 N9 Cd2 137.4(5) . . ?
C17 N9 Cd2 120.6(5) . . ?
C24 N10 N11 108.8(6) . . ?
C24 N10 C22 129.5(6) . . ?
N11 N10 C22 121.7(5) . . ?
C23 N11 N10 103.6(5) . . ?
C24 N12 C23 102.7(6) . . ?
C24 N12 Cd2 124.2(5) . . ?
C23 N12 Cd2 126.6(5) . . ?
C2 C1 C6 117.8(7) . . ?
C2 C1 C7 120.7(7) . . ?
C6 C1 C7 121.5(7) . . ?
C1 C2 C3 120.8(7) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 120.7(7) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 118.9(7) . . ?
C3 C4 C8 120.9(7) . . ?
C5 C4 C8 120.1(7) . . ?
C6 C5 C4 120.3(7) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C1 121.4(7) . . ?
C5 C6 H6A 119.3 . . ?
C1 C6 H6A 119.3 . . ?
N1 C7 C1 112.5(6) . . ?
N1 C7 H7A 109.1 . . ?
C1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N4 C8 C4 112.6(7) . . ?
N4 C8 H8A 109.1 . . ?
C4 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C4 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 N3 115.8(7) . . ?
N2 C9 H9A 122.1 . . ?
N3 C9 H9A 122.1 . . ?
N1 C10 N3 109.4(7) . . ?
N1 C10 H10A 125.3 . . ?
N3 C10 H10A 125.3 . . ?
N5 C11 N6 114.0(7) . . ?
N5 C11 H11A 123.0 . . ?
N6 C11 H11A 123.0 . . ?
N4 C12 N6 110.6(7) . . ?
N4 C12 H12A 124.7 . . ?
N6 C12 H12A 124.7 . . ?
C14 C13 C15 118.1(6) . 2_787 ?
C14 C13 C16 121.5(6) . . ?
C15 C13 C16 120.3(7) 2_787 . ?
C13 C14 C15 122.6(7) . . ?
C13 C14 H14A 118.7 . . ?
C15 C14 H14A 118.7 . . ?
C14 C15 C13 119.3(7) . 2_787 ?
C14 C15 H15A 120.4 . . ?
C13 C15 H15A 120.4 2_787 . ?
N7 C16 C13 113.2(5) . . ?
N7 C16 H16A 108.9 . . ?
C13 C16 H16A 108.9 . . ?
N7 C16 H16B 108.9 . . ?
C13 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
N8 C17 N9 115.8(6) . . ?
N8 C17 H17A 122.1 . . ?
N9 C17 H17A 122.1 . . ?
N9 C18 N7 110.9(6) . . ?
N9 C18 H18A 124.6 . . ?
N7 C18 H18A 124.6 . . ?
C20 C19 C21 119.3(7) . 2_667 ?
C20 C19 C22 120.4(6) . . ?
C21 C19 C22 120.2(6) 2_667 . ?
C19 C20 C21 120.8(6) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C19 C21 C20 119.9(6) 2_667 . ?
C19 C21 H21A 120.1 2_667 . ?
C20 C21 H21A 120.1 . . ?
N10 C22 C19 112.5(6) . . ?
N10 C22 H22A 109.1 . . ?
C19 C22 H22A 109.1 . . ?
N10 C22 H22B 109.1 . . ?
C19 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
N11 C23 N12 113.6(6) . . ?
N11 C23 H23A 123.2 . . ?
N12 C23 H23A 123.2 . . ?
N10 C24 N12 111.3(6) . . ?
N10 C24 H24A 124.3 . . ?
N12 C24 H24A 124.3 . . ?
C30 C25 C26 120.3(6) . . ?
C30 C25 C31 118.5(6) . . ?
C26 C25 C31 121.1(6) . . ?
C27 C26 C25 119.3(6) . . ?
C27 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
C26 C27 C28 121.2(6) . . ?
C26 C27 C32 121.0(6) . . ?
C28 C27 C32 117.7(5) . . ?
C29 C28 C27 117.2(6) . . ?
C29 C28 H28A 121.4 . . ?
C27 C28 H28A 121.4 . . ?
C30 C29 C28 122.2(6) . . ?
C30 C29 S1 120.9(5) . . ?
C28 C29 S1 116.8(5) . . ?
C29 C30 C25 119.5(6) . . ?
C29 C30 H30A 120.3 . . ?
C25 C30 H30A 120.3 . . ?
O1 C31 O2 121.4(6) . . ?
O1 C31 C25 118.4(6) . . ?
O2 C31 C25 120.3(6) . . ?
O4 C32 O3 122.8(6) . . ?
O4 C32 C27 119.1(6) . . ?
O3 C32 C27 118.1(5) . . ?
H5W O10 H6W 103(3) . . ?

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
N9 Cd2 O1 C31 3.7(7) . . . . ?
N6 Cd2 O1 C31 -95.5(5) . . . . ?
N12 Cd2 O1 C31 84.3(5) . . . . ?
O4 Cd2 O1 C31 170.8(5) 1_655 . . . ?
O3 Cd2 O1 C31 -178.9(4) 1_655 . . . ?
O2 Cd2 O1 C31 -2.4(4) . . . . ?
N9 Cd2 O2 C31 -174.1(4) . . . . ?
O1 Cd2 O2 C31 2.3(4) . . . . ?
N6 Cd2 O2 C31 90.1(4) . . . . ?
N12 Cd2 O2 C31 -85.1(4) . . . . ?
O4 Cd2 O2 C31 -7.0(5) 1_655 . . . ?
C10 N1 N2 C9 -1.4(8) . . . . ?
C7 N1 N2 C9 177.5(7) . . . . ?
O9 Cd1 N3 C9 -156.5(7) 2_886 . . . ?
O9 Cd1 N3 C9 23.5(7) . . . . ?
O8 Cd1 N3 C9 -64.8(7) 2_886 . . . ?
O8 Cd1 N3 C9 115.2(7) . . . . ?
O9 Cd1 N3 C10 39.2(6) 2_886 . . . ?
O9 Cd1 N3 C10 -140.8(6) . . . . ?
O8 Cd1 N3 C10 130.9(6) 2_886 . . . ?
O8 Cd1 N3 C10 -49.1(6) . . . . ?
C12 N4 N5 C11 0.7(12) . . . . ?
C8 N4 N5 C11 179.6(9) . . . . ?
N9 Cd2 N6 C12 102.1(8) . . . . ?
O1 Cd2 N6 C12 -113.5(8) . . . . ?
O4 Cd2 N6 C12 -32.6(8) 1_655 . . . ?
O3 Cd2 N6 C12 19.7(7) 1_655 . . . ?
O2 Cd2 N6 C12 -166.3(7) . . . . ?
N9 Cd2 N6 C11 -92.7(8) . . . . ?
O1 Cd2 N6 C11 51.7(8) . . . . ?
O4 Cd2 N6 C11 132.6(8) 1_655 . . . ?
O3 Cd2 N6 C11 -175.1(8) 1_655 . . . ?
O2 Cd2 N6 C11 -1.1(8) . . . . ?
C18 N7 N8 C17 0.2(7) . . . . ?
C16 N7 N8 C17 177.5(6) . . . . ?
O1 Cd2 N9 C18 -29.1(9) . . . . ?
N6 Cd2 N9 C18 68.1(7) . . . . ?
N12 Cd2 N9 C18 -108.2(7) . . . . ?
O4 Cd2 N9 C18 168.6(6) 1_655 . . . ?
O3 Cd2 N9 C18 152.8(7) 1_655 . . . ?
O2 Cd2 N9 C18 -24.3(7) . . . . ?
O1 Cd2 N9 C17 151.9(5) . . . . ?
N6 Cd2 N9 C17 -110.9(5) . . . . ?
N12 Cd2 N9 C17 72.9(5) . . . . ?
O4 Cd2 N9 C17 -10.3(6) 1_655 . . . ?
O3 Cd2 N9 C17 -26.1(5) 1_655 . . . ?
O2 Cd2 N9 C17 156.7(5) . . . . ?
C24 N10 N11 C23 -1.0(8) . . . . ?
C22 N10 N11 C23 -178.0(6) . . . . ?
N9 Cd2 N12 C24 -146.4(5) . . . . ?
O1 Cd2 N12 C24 69.1(5) . . . . ?
O4 Cd2 N12 C24 -12.3(5) 1_655 . . . ?
O3 Cd2 N12 C24 -63.7(5) 1_655 . . . ?
O2 Cd2 N12 C24 122.2(5) . . . . ?
N9 Cd2 N12 C23 66.7(6) . . . . ?
O4 Cd2 N12 C23 -159.3(6) 1_655 . . . ?
O3 Cd2 N12 C23 149.4(6) 1_655 . . . ?
O2 Cd2 N12 C23 -24.8(6) . . . . ?
C6 C1 C2 C3 0.6(12) . . . . ?
C7 C1 C2 C3 -179.5(8) . . . . ?
C1 C2 C3 C4 0.0(14) . . . . ?
C2 C3 C4 C5 -1.1(13) . . . . ?
C2 C3 C4 C8 -177.6(8) . . . . ?
C3 C4 C5 C6 1.7(12) . . . . ?
C8 C4 C5 C6 178.2(8) . . . . ?
C4 C5 C6 C1 -1.1(12) . . . . ?
C2 C1 C6 C5 0.0(11) . . . . ?
C7 C1 C6 C5 -179.9(7) . . . . ?
C10 N1 C7 C1 -115.8(8) . . . . ?
N2 N1 C7 C1 65.6(8) . . . . ?
C2 C1 C7 N1 -104.8(8) . . . . ?
C6 C1 C7 N1 75.1(9) . . . . ?
C12 N4 C8 C4 -105.0(12) . . . . ?
N5 N4 C8 C4 76.3(12) . . . . ?
C3 C4 C8 N4 -128.9(8) . . . . ?
C5 C4 C8 N4 54.6(11) . . . . ?
N1 N2 C9 N3 2.0(9) . . . . ?
C10 N3 C9 N2 -1.8(10) . . . . ?
Cd1 N3 C9 N2 -168.5(5) . . . . ?
N2 N1 C10 N3 0.4(8) . . . . ?
C7 N1 C10 N3 -178.3(7) . . . . ?
C9 N3 C10 N1 0.8(8) . . . . ?
Cd1 N3 C10 N1 168.7(5) . . . . ?
N4 N5 C11 N6 -1.0(12) . . . . ?
C12 N6 C11 N5 0.9(12) . . . . ?
Cd2 N6 C11 N5 -166.6(6) . . . . ?
N5 N4 C12 N6 -0.2(12) . . . . ?
C8 N4 C12 N6 -179.0(9) . . . . ?
C11 N6 C12 N4 -0.4(11) . . . . ?
Cd2 N6 C12 N4 168.2(6) . . . . ?
C15 C13 C14 C15 -1.3(12) 2_787 . . . ?
C16 C13 C14 C15 179.4(7) . . . . ?
C13 C14 C15 C13 1.3(12) . . . 2_787 ?
C18 N7 C16 C13 -138.6(7) . . . . ?
N8 N7 C16 C13 44.9(8) . . . . ?
C14 C13 C16 N7 -88.1(8) . . . . ?
C15 C13 C16 N7 92.5(8) 2_787 . . . ?
N7 N8 C17 N9 0.1(8) . . . . ?
C18 N9 C17 N8 -0.3(8) . . . . ?
Cd2 N9 C17 N8 178.9(5) . . . . ?
C17 N9 C18 N7 0.5(8) . . . . ?
Cd2 N9 C18 N7 -178.6(5) . . . . ?
N8 N7 C18 N9 -0.5(8) . . . . ?
C16 N7 C18 N9 -177.2(6) . . . . ?
C21 C19 C20 C21 -1.1(12) 2_667 . . . ?
C22 C19 C20 C21 -177.5(6) . . . . ?
C19 C20 C21 C19 1.1(12) . . . 2_667 ?
C24 N10 C22 C19 -97.8(8) . . . . ?
N11 N10 C22 C19 78.6(8) . . . . ?
C20 C19 C22 N10 -139.5(7) . . . . ?
C21 C19 C22 N10 44.2(9) 2_667 . . . ?
N10 N11 C23 N12 1.1(9) . . . . ?
C24 N12 C23 N11 -0.8(9) . . . . ?
Cd2 N12 C23 N11 151.7(5) . . . . ?
N11 N10 C24 N12 0.6(8) . . . . ?
C22 N10 C24 N12 177.3(6) . . . . ?
C23 N12 C24 N10 0.1(8) . . . . ?
Cd2 N12 C24 N10 -153.2(5) . . . . ?
C30 C25 C26 C27 -0.1(10) . . . . ?
C31 C25 C26 C27 176.9(6) . . . . ?
C25 C26 C27 C28 3.5(10) . . . . ?
C25 C26 C27 C32 179.2(6) . . . . ?
C26 C27 C28 C29 -6.0(9) . . . . ?
C32 C27 C28 C29 178.1(6) . . . . ?
C27 C28 C29 C30 5.4(10) . . . . ?
C27 C28 C29 S1 -178.1(5) . . . . ?
O6 S1 C29 C30 -125.1(6) . . . . ?
O7 S1 C29 C30 113.9(6) . . . . ?
O5 S1 C29 C30 -6.3(6) . . . . ?
O6 S1 C29 C28 58.3(6) . . . . ?
O7 S1 C29 C28 -62.7(6) . . . . ?
O5 S1 C29 C28 177.1(5) . . . . ?
C28 C29 C30 C25 -2.2(10) . . . . ?
S1 C29 C30 C25 -178.6(5) . . . . ?
C26 C25 C30 C29 -0.6(10) . . . . ?
C31 C25 C30 C29 -177.6(6) . . . . ?
Cd2 O1 C31 O2 4.5(8) . . . . ?
Cd2 O1 C31 C25 -176.1(5) . . . . ?
Cd2 O2 C31 O1 -4.0(7) . . . . ?
Cd2 O2 C31 C25 176.6(6) . . . . ?
C30 C25 C31 O1 1.3(10) . . . . ?
C26 C25 C31 O1 -175.7(6) . . . . ?
C30 C25 C31 O2 -179.2(6) . . . . ?
C26 C25 C31 O2 3.7(10) . . . . ?
Cd2 O4 C32 O3 2.3(7) 1_455 . . . ?
Cd2 O4 C32 C27 -177.7(5) 1_455 . . . ?
Cd2 O3 C32 O4 -2.2(6) 1_455 . . . ?
Cd2 O3 C32 C27 177.8(5) 1_455 . . . ?
C26 C27 C32 O4 -171.9(6) . . . . ?
C28 C27 C32 O4 3.9(9) . . . . ?
C26 C27 C32 O3 8.0(9) . . . . ?
C28 C27 C32 O3 -176.1(6) . . . . ?

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
O8 H1W O12 0.86(2) 1.88(3) 2.731(13) 174(15) 2_786
O8 H2W O14 0.87(2) 1.90(6) 2.708(12) 155(13) .
O9 H3W O5 0.84(2) 1.89(4) 2.714(8) 166(15) 2_776
O9 H4W O10 0.83(2) 1.97(2) 2.737(10) 152(5) 1_665
O10 H5W O4 0.89(2) 2.24(8) 2.883(9) 129(8) 2_566
O10 H6W O12 0.89(2) 2.50(2) 2.945(14) 111(2) 2_676

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        26.30
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.131
_database_code_depnum_ccdc_archive 'CCDC 991340'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cdbbtzsip

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H54 Cd3 N18 O20 S2, 4(H2 O)'
_chemical_formula_sum            'C52 H62 Cd3 N18 O24 S2'
_chemical_formula_weight         1724.52

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'
N N 0.0061 0.0033 '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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3437(4)
_cell_length_b                   13.3030(6)
_cell_length_c                   13.8717(5)
_cell_angle_alpha                61.453(4)
_cell_angle_beta                 83.117(3)
_cell_angle_gamma                88.190(3)
_cell_volume                     1663.91(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5464
_cell_measurement_theta_min      3.3577
_cell_measurement_theta_max      26.3939


_exptl_crystal_description       Chip
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_T_max  0.8789
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21, 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.4692
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11702
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         26.40
_reflns_number_total             6827
_reflns_number_gt                5812
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'




_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0397P)²+1.7419P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6827
_refine_ls_number_parameters     478
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.50532(2) 0.70305(2) 0.852654(18) 0.02670(9) Uani 1 1 d . . .
Cd2 Cd 1.5000 0.5000 0.5000 0.04560(13) Uani 1 2 d SD . .
S1 S 0.95339(10) 0.55431(9) 1.30062(8) 0.0398(2) Uani 1 1 d . . .
O1 O 0.7595(3) 0.6884(3) 0.8355(2) 0.0506(8) Uani 1 1 d . . .
O2 O 0.6376(2) 0.6436(2) 0.9929(2) 0.0424(7) Uani 1 1 d . . .
O3 O 1.2523(2) 0.7066(2) 0.8253(2) 0.0384(6) Uani 1 1 d . . .
O4 O 1.3316(2) 0.6167(2) 0.9855(2) 0.0387(6) Uani 1 1 d . . .
O5 O 0.9490(5) 0.4334(3) 1.3653(3) 0.0861(13) Uani 1 1 d . . .
O6 O 1.0657(4) 0.6039(5) 1.3097(3) 0.1142(19) Uani 1 1 d . . .
O7 O 0.8377(5) 0.6080(5) 1.3156(3) 0.115(2) Uani 1 1 d . . .
O8 O 0.5237(3) 0.5305(2) 0.8455(2) 0.0407(6) Uani 1 1 d D . .
O9 O 1.5565(4) 0.4781(4) 0.3435(3) 0.0708(10) Uani 1 1 d D . .
O10 O 1.6842(3) 0.6028(4) 0.4847(3) 0.0670(10) Uani 1 1 d D . .
O11 O 1.2653(3) 0.6821(3) 0.6390(3) 0.0560(8) Uani 1 1 d D . .
O12 O 0.7662(4) 0.6207(3) 0.6575(3) 0.0721(10) Uani 1 1 d D . .
N1 N 0.6897(3) 0.9487(2) 0.5301(2) 0.0286(6) Uani 1 1 d . . .
N2 N 0.6094(3) 0.9098(3) 0.4836(2) 0.0356(7) Uani 1 1 d . . .
N3 N 0.5613(3) 0.8225(3) 0.6679(2) 0.0292(6) Uani 1 1 d . . .
N4 N 1.2882(3) 0.8054(3) 0.2958(3) 0.0383(7) Uani 1 1 d . . .
N5 N 1.3901(4) 0.8622(3) 0.3047(3) 0.0485(9) Uani 1 1 d . . .
N6 N 1.4145(3) 0.6717(3) 0.3949(3) 0.0452(8) Uani 1 1 d . . .
N7 N 0.3272(3) 1.0036(3) 0.8557(3) 0.0375(7) Uani 1 1 d . . .
N8 N 0.3863(4) 0.9746(4) 0.9464(3) 0.0620(12) Uani 1 1 d . . .
N9 N 0.4569(3) 0.8681(3) 0.8663(2) 0.0349(7) Uani 1 1 d . . .
C1 C 0.8973(3) 0.9867(3) 0.4076(3) 0.0297(8) Uani 1 1 d . . .
C2 C 0.9724(4) 1.0642(3) 0.3118(3) 0.0351(8) Uani 1 1 d . . .
H2A H 0.9593 1.1431 0.2834 0.042 Uiso 1 1 calc R . .
C3 C 1.0662(4) 1.0264(3) 0.2581(3) 0.0378(9) Uani 1 1 d . . .
H3A H 1.1168 1.0801 0.1937 0.045 Uiso 1 1 calc R . .
C4 C 1.0871(4) 0.9101(3) 0.2974(3) 0.0349(8) Uani 1 1 d . . .
C5 C 1.0136(4) 0.8331(3) 0.3947(3) 0.0403(9) Uani 1 1 d . . .
H5A H 1.0276 0.7542 0.4240 0.048 Uiso 1 1 calc R . .
C6 C 0.9204(4) 0.8708(3) 0.4490(3) 0.0378(9) Uani 1 1 d . . .
H6A H 0.8720 0.8173 0.5149 0.045 Uiso 1 1 calc R . .
C7 C 0.7956(4) 1.0325(3) 0.4625(3) 0.0343(8) Uani 1 1 d . . .
H7A H 0.8371 1.0551 0.5095 0.041 Uiso 1 1 calc R . .
H7B H 0.7590 1.1011 0.4056 0.041 Uiso 1 1 calc R . .
C8 C 1.1817(4) 0.8690(4) 0.2335(3) 0.0436(10) Uani 1 1 d . . .
H8A H 1.1348 0.8196 0.2140 0.052 Uiso 1 1 calc R . .
H8B H 1.2183 0.9350 0.1646 0.052 Uiso 1 1 calc R . .
C9 C 0.6597(3) 0.8967(3) 0.6384(3) 0.0316(8) Uani 1 1 d . . .
H9A H 0.7020 0.9104 0.6875 0.038 Uiso 1 1 calc R . .
C10 C 0.5337(3) 0.8340(3) 0.5705(3) 0.0321(8) Uani 1 1 d . . .
H10A H 0.4665 0.7917 0.5650 0.038 Uiso 1 1 calc R . .
C11 C 1.4624(4) 0.7773(4) 0.3641(3) 0.0472(10) Uani 1 1 d . . .
H11A H 1.5421 0.7891 0.3840 0.057 Uiso 1 1 calc R . .
C12 C 1.3046(4) 0.6944(4) 0.3491(4) 0.0467(10) Uani 1 1 d . . .
H12A H 1.2464 0.6388 0.3540 0.056 Uiso 1 1 calc R . .
C13 C 0.1080(4) 1.0398(3) 0.9187(3) 0.0329(8) Uani 1 1 d . . .
C14 C 0.0648(4) 0.9272(3) 0.9681(3) 0.0411(9) Uani 1 1 d . . .
H14A H 0.1088 0.8765 0.9472 0.049 Uiso 1 1 calc R . .
C15 C -0.0424(4) 0.8877(3) 1.0478(3) 0.0393(9) Uani 1 1 d . . .
H15A H -0.0709 0.8108 1.0795 0.047 Uiso 1 1 calc R . .
C16 C 0.2219(4) 1.0851(3) 0.8293(3) 0.0418(9) Uani 1 1 d . . .
H16A H 0.1933 1.0998 0.7589 0.050 Uiso 1 1 calc R . .
H16B H 0.2541 1.1578 0.8207 0.050 Uiso 1 1 calc R . .
C17 C 0.4634(4) 0.8934(5) 0.9486(4) 0.0551(12) Uani 1 1 d . . .
H17A H 0.5188 0.8557 1.0036 0.066 Uiso 1 1 calc R . .
C18 C 0.3693(4) 0.9400(3) 0.8096(3) 0.0360(9) Uani 1 1 d . . .
H18A H 0.3410 0.9449 0.7455 0.043 Uiso 1 1 calc R . .
C19 C 0.8672(3) 0.6324(3) 0.9960(3) 0.0259(7) Uani 1 1 d . . .
C20 C 0.9912(3) 0.6476(3) 0.9376(3) 0.0255(7) Uani 1 1 d . . .
H20A H 0.9997 0.6693 0.8619 0.031 Uiso 1 1 calc R . .
C21 C 1.1022(3) 0.6310(3) 0.9905(3) 0.0241(7) Uani 1 1 d . . .
C22 C 1.0888(3) 0.5990(3) 1.1025(3) 0.0262(7) Uani 1 1 d . . .
H22A H 1.1631 0.5873 1.1391 0.031 Uiso 1 1 calc R . .
C23 C 0.9657(3) 0.5845(3) 1.1602(3) 0.0277(7) Uani 1 1 d . . .
C24 C 0.8546(3) 0.6006(3) 1.1076(3) 0.0284(7) Uani 1 1 d . . .
H24A H 0.7716 0.5898 1.1475 0.034 Uiso 1 1 calc R . .
C25 C 0.7473(3) 0.6565(3) 0.9361(3) 0.0335(8) Uani 1 1 d . . .
C26 C 1.2373(3) 0.6522(3) 0.9287(3) 0.0290(8) Uani 1 1 d . . .
H1W H 0.596(3) 0.503(3) 0.877(3) 0.035 Uiso 1 1 d D . .
H2W H 0.461(3) 0.484(3) 0.892(3) 0.035 Uiso 1 1 d D . .
H3W H 1.604(3) 0.4177(19) 0.354(3) 0.035 Uiso 1 1 d D . .
H4W H 1.614(3) 0.531(2) 0.328(2) 0.035 Uiso 1 1 d D . .
H5W H 1.748(3) 0.617(3) 0.434(3) 0.035 Uiso 1 1 d D . .
H6W H 1.703(4) 0.609(3) 0.541(2) 0.035 Uiso 1 1 d D . .
H7W H 1.250(4) 0.681(3) 0.706(2) 0.035 Uiso 1 1 d D . .
H8W H 1.200(3) 0.637(3) 0.640(3) 0.035 Uiso 1 1 d D . .
H9W H 0.753(4) 0.637(3) 0.714(2) 0.035 Uiso 1 1 d D . .
H10W H 0.837(3) 0.576(3) 0.664(3) 0.035 Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.289(3) . ?
Cd1 O4 2.293(2) 1_455 ?
Cd1 O2 2.320(3) . ?
Cd1 N9 2.327(3) . ?
Cd1 O8 2.345(3) . ?
Cd1 O1 2.621(3) . ?
Cd2 N6 2.264(4) . ?
Cd2 N6 2.264(4) 2_866 ?
Cd2 O10 2.309(4) . ?
Cd2 O10 2.309(4) 2_866 ?
Cd2 O9 2.330(3) 2_866 ?
Cd2 O9 2.330(3) . ?
S1 O6 1.402(4) . ?
S1 O5 1.417(4) . ?
S1 O7 1.419(4) . ?
S1 C23 1.780(3) . ?
O1 C25 1.241(5) . ?
O2 C25 1.267(4) . ?
O3 C26 1.252(4) . ?
O4 C26 1.263(4) . ?
O4 Cd1 2.293(2) 1_655 ?
O8 H1W 0.888(19) . ?
O8 H2W 0.876(19) . ?
O9 H3W 0.889(18) . ?
O9 H4W 0.860(18) . ?
O10 H5W 0.859(19) . ?
O10 H6W 0.873(19) . ?
O11 H7W 0.916(18) . ?
O11 H8W 0.910(19) . ?
O12 H9W 0.907(18) . ?
O12 H10W 0.911(19) . ?
N1 C9 1.319(4) . ?
N1 N2 1.359(4) . ?
N1 C7 1.468(4) . ?
N2 C10 1.321(5) . ?
N3 C9 1.325(5) . ?
N3 C10 1.351(4) . ?
N4 C12 1.313(5) . ?
N4 N5 1.367(5) . ?
N4 C8 1.465(5) . ?
N5 C11 1.312(5) . ?
N6 C12 1.325(5) . ?
N6 C11 1.349(6) . ?
N7 C18 1.321(5) . ?
N7 N8 1.346(5) . ?
N7 C16 1.463(5) . ?
N8 C17 1.313(6) . ?
N9 C18 1.324(5) . ?
N9 C17 1.344(5) . ?
C1 C2 1.388(5) . ?
C1 C6 1.388(5) . ?
C1 C7 1.506(5) . ?
C2 C3 1.380(5) . ?
C2 H2A 0.9400 . ?
C3 C4 1.392(5) . ?
C3 H3A 0.9400 . ?
C4 C5 1.390(5) . ?
C4 C8 1.505(5) . ?
C5 C6 1.381(5) . ?
C5 H5A 0.9400 . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9400 . ?
C10 H10A 0.9400 . ?
C11 H11A 0.9400 . ?
C12 H12A 0.9400 . ?
C13 C14 1.379(5) . ?
C13 C15 1.385(5) 2_577 ?
C13 C16 1.507(5) . ?
C14 C15 1.384(6) . ?
C14 H14A 0.9400 . ?
C15 C13 1.385(5) 2_577 ?
C15 H15A 0.9400 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9400 . ?
C18 H18A 0.9400 . ?
C19 C24 1.387(5) . ?
C19 C20 1.398(5) . ?
C19 C25 1.516(5) . ?
C20 C21 1.392(5) . ?
C20 H20A 0.9400 . ?
C21 C22 1.391(5) . ?
C21 C26 1.508(5) . ?
C22 C23 1.386(5) . ?
C22 H22A 0.9400 . ?
C23 C24 1.390(5) . ?
C24 H24A 0.9400 . ?

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
N3 Cd1 O4 143.41(9) . 1_455 ?
N3 Cd1 O2 127.53(10) . . ?
O4 Cd1 O2 88.40(9) 1_455 . ?
N3 Cd1 N9 86.22(11) . . ?
O4 Cd1 N9 86.82(11) 1_455 . ?
O2 Cd1 N9 90.63(10) . . ?
N3 Cd1 O8 96.91(10) . . ?
O4 Cd1 O8 86.43(10) 1_455 . ?
O2 Cd1 O8 93.07(10) . . ?
N9 Cd1 O8 172.20(11) . . ?
N3 Cd1 O1 78.59(9) . . ?
O4 Cd1 O1 137.53(8) 1_455 . ?
O2 Cd1 O1 52.56(9) . . ?
N9 Cd1 O1 107.13(11) . . ?
O8 Cd1 O1 80.54(10) . . ?
N6 Cd2 N6 180.000(1) . 2_866 ?
N6 Cd2 O10 86.14(14) . . ?
N6 Cd2 O10 93.86(14) 2_866 . ?
N6 Cd2 O10 93.86(14) . 2_866 ?
N6 Cd2 O10 86.14(14) 2_866 2_866 ?
O10 Cd2 O10 180.000(1) . 2_866 ?
N6 Cd2 O9 89.93(14) . 2_866 ?
N6 Cd2 O9 90.07(13) 2_866 2_866 ?
O10 Cd2 O9 82.37(13) . 2_866 ?
O10 Cd2 O9 97.63(13) 2_866 2_866 ?
N6 Cd2 O9 90.07(13) . . ?
N6 Cd2 O9 89.93(13) 2_866 . ?
O10 Cd2 O9 97.63(13) . . ?
O10 Cd2 O9 82.37(13) 2_866 . ?
O9 Cd2 O9 180.000(1) 2_866 . ?
O6 S1 O5 112.2(3) . . ?
O6 S1 O7 112.9(3) . . ?
O5 S1 O7 114.4(3) . . ?
O6 S1 C23 105.7(2) . . ?
O5 S1 C23 106.43(19) . . ?
O7 S1 C23 104.30(19) . . ?
C25 O1 Cd1 85.5(2) . . ?
C25 O2 Cd1 98.9(2) . . ?
C26 O4 Cd1 101.4(2) . 1_655 ?
Cd1 O8 H1W 102(3) . . ?
Cd1 O8 H2W 108(3) . . ?
H1W O8 H2W 105(4) . . ?
Cd2 O9 H3W 116(2) . . ?
Cd2 O9 H4W 83.0(13) . . ?
H3W O9 H4W 104(2) . . ?
Cd2 O10 H5W 122(3) . . ?
Cd2 O10 H6W 120(3) . . ?
H5W O10 H6W 115(4) . . ?
H7W O11 H8W 105(3) . . ?
H9W O12 H10W 111(4) . . ?
C9 N1 N2 110.0(3) . . ?
C9 N1 C7 128.7(3) . . ?
N2 N1 C7 121.2(3) . . ?
C10 N2 N1 102.5(3) . . ?
C9 N3 C10 103.2(3) . . ?
C9 N3 Cd1 117.8(2) . . ?
C10 N3 Cd1 138.3(2) . . ?
C12 N4 N5 110.1(3) . . ?
C12 N4 C8 129.5(4) . . ?
N5 N4 C8 120.4(3) . . ?
C11 N5 N4 101.7(3) . . ?
C12 N6 C11 102.4(4) . . ?
C12 N6 Cd2 129.1(3) . . ?
C11 N6 Cd2 128.5(3) . . ?
C18 N7 N8 110.0(3) . . ?
C18 N7 C16 129.6(3) . . ?
N8 N7 C16 120.0(3) . . ?
C17 N8 N7 102.4(3) . . ?
C18 N9 C17 102.4(3) . . ?
C18 N9 Cd1 121.5(2) . . ?
C17 N9 Cd1 131.7(3) . . ?
C2 C1 C6 118.5(3) . . ?
C2 C1 C7 118.4(3) . . ?
C6 C1 C7 123.1(3) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 C8 121.0(4) . . ?
C3 C4 C8 120.9(3) . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 H6A 119.6 . . ?
C1 C6 H6A 119.6 . . ?
N1 C7 C1 112.6(3) . . ?
N1 C7 H7A 109.1 . . ?
C1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N4 C8 C4 112.6(3) . . ?
N4 C8 H8A 109.1 . . ?
C4 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C4 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 N3 110.2(3) . . ?
N1 C9 H9A 124.9 . . ?
N3 C9 H9A 124.9 . . ?
N2 C10 N3 114.1(3) . . ?
N2 C10 H10A 123.0 . . ?
N3 C10 H10A 123.0 . . ?
N5 C11 N6 115.3(4) . . ?
N5 C11 H11A 122.3 . . ?
N6 C11 H11A 122.3 . . ?
N4 C12 N6 110.6(4) . . ?
N4 C12 H12A 124.7 . . ?
N6 C12 H12A 124.7 . . ?
C14 C13 C15 118.2(4) . 2_577 ?
C14 C13 C16 121.8(3) . . ?
C15 C13 C16 120.0(3) 2_577 . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C14 C15 C13 120.7(4) . 2_577 ?
C14 C15 H15A 119.7 . . ?
C13 C15 H15A 119.7 2_577 . ?
N7 C16 C13 111.1(3) . . ?
N7 C16 H16A 109.4 . . ?
C13 C16 H16A 109.4 . . ?
N7 C16 H16B 109.4 . . ?
C13 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N8 C17 N9 115.0(4) . . ?
N8 C17 H17A 122.5 . . ?
N9 C17 H17A 122.5 . . ?
N7 C18 N9 110.3(3) . . ?
N7 C18 H18A 124.8 . . ?
N9 C18 H18A 124.8 . . ?
C24 C19 C20 119.7(3) . . ?
C24 C19 C25 120.2(3) . . ?
C20 C19 C25 120.0(3) . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 C26 118.7(3) . . ?
C20 C21 C26 121.8(3) . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 S1 118.3(3) . . ?
C24 C23 S1 120.7(3) . . ?
C19 C24 C23 119.6(3) . . ?
C19 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
O1 C25 O2 123.0(3) . . ?
O1 C25 C19 119.9(3) . . ?
O2 C25 C19 117.2(3) . . ?
O3 C26 O4 122.8(3) . . ?
O3 C26 C21 119.8(3) . . ?
O4 C26 C21 117.3(3) . . ?

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
N3 Cd1 O1 C25 158.4(2) . . . . ?
O4 Cd1 O1 C25 -28.5(3) 1_455 . . . ?
O2 Cd1 O1 C25 -1.2(2) . . . . ?
N9 Cd1 O1 C25 76.0(2) . . . . ?
O8 Cd1 O1 C25 -102.5(2) . . . . ?
N3 Cd1 O2 C25 -24.3(3) . . . . ?
O4 Cd1 O2 C25 163.2(2) 1_455 . . . ?
N9 Cd1 O2 C25 -110.0(2) . . . . ?
O8 Cd1 O2 C25 76.8(2) . . . . ?
O1 Cd1 O2 C25 1.2(2) . . . . ?
C9 N1 N2 C10 -0.1(4) . . . . ?
C7 N1 N2 C10 177.3(3) . . . . ?
O4 Cd1 N3 C9 142.2(2) 1_455 . . . ?
O2 Cd1 N3 C9 -25.2(3) . . . . ?
N9 Cd1 N3 C9 62.7(3) . . . . ?
O8 Cd1 N3 C9 -124.5(3) . . . . ?
O1 Cd1 N3 C9 -45.7(3) . . . . ?
O4 Cd1 N3 C10 -48.6(4) 1_455 . . . ?
O2 Cd1 N3 C10 144.0(3) . . . . ?
N9 Cd1 N3 C10 -128.1(4) . . . . ?
O8 Cd1 N3 C10 44.7(4) . . . . ?
O1 Cd1 N3 C10 123.6(4) . . . . ?
C12 N4 N5 C11 0.5(4) . . . . ?
C8 N4 N5 C11 -179.5(3) . . . . ?
O10 Cd2 N6 C12 171.4(4) . . . . ?
O10 Cd2 N6 C12 -8.6(4) 2_866 . . . ?
O9 Cd2 N6 C12 -106.3(4) 2_866 . . . ?
O9 Cd2 N6 C12 73.7(4) . . . . ?
O10 Cd2 N6 C11 -9.5(3) . . . . ?
O10 Cd2 N6 C11 170.5(3) 2_866 . . . ?
O9 Cd2 N6 C11 72.8(4) 2_866 . . . ?
O9 Cd2 N6 C11 -107.2(4) . . . . ?
C18 N7 N8 C17 0.5(5) . . . . ?
C16 N7 N8 C17 173.8(4) . . . . ?
N3 Cd1 N9 C18 58.8(3) . . . . ?
O4 Cd1 N9 C18 -85.2(3) 1_455 . . . ?
O2 Cd1 N9 C18 -173.6(3) . . . . ?
O1 Cd1 N9 C18 135.7(3) . . . . ?
N3 Cd1 N9 C17 -149.0(4) . . . . ?
O4 Cd1 N9 C17 66.9(4) 1_455 . . . ?
O2 Cd1 N9 C17 -21.5(4) . . . . ?
O1 Cd1 N9 C17 -72.2(4) . . . . ?
C6 C1 C2 C3 1.3(6) . . . . ?
C7 C1 C2 C3 -179.6(4) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
C2 C3 C4 C8 174.9(4) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
C8 C4 C5 C6 -175.4(4) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C2 C1 C6 C5 -1.7(6) . . . . ?
C7 C1 C6 C5 179.1(4) . . . . ?
C9 N1 C7 C1 112.9(4) . . . . ?
N2 N1 C7 C1 -63.9(4) . . . . ?
C2 C1 C7 N1 155.5(3) . . . . ?
C6 C1 C7 N1 -25.3(5) . . . . ?
C12 N4 C8 C4 101.9(5) . . . . ?
N5 N4 C8 C4 -78.1(5) . . . . ?
C5 C4 C8 N4 -63.7(5) . . . . ?
C3 C4 C8 N4 119.4(4) . . . . ?
N2 N1 C9 N3 0.4(4) . . . . ?
C7 N1 C9 N3 -176.7(3) . . . . ?
C10 N3 C9 N1 -0.5(4) . . . . ?
Cd1 N3 C9 N1 172.2(2) . . . . ?
N1 N2 C10 N3 -0.2(4) . . . . ?
C9 N3 C10 N2 0.4(4) . . . . ?
Cd1 N3 C10 N2 -169.8(3) . . . . ?
N4 N5 C11 N6 -0.8(5) . . . . ?
C12 N6 C11 N5 0.8(5) . . . . ?
Cd2 N6 C11 N5 -178.5(3) . . . . ?
N5 N4 C12 N6 0.0(5) . . . . ?
C8 N4 C12 N6 -180.0(4) . . . . ?
C11 N6 C12 N4 -0.5(5) . . . . ?
Cd2 N6 C12 N4 178.8(3) . . . . ?
C15 C13 C14 C15 0.9(7) 2_577 . . . ?
C16 C13 C14 C15 -178.0(4) . . . . ?
C13 C14 C15 C13 -1.0(7) . . . 2_577 ?
C18 N7 C16 C13 109.6(4) . . . . ?
N8 N7 C16 C13 -62.2(5) . . . . ?
C14 C13 C16 N7 -42.1(5) . . . . ?
C15 C13 C16 N7 139.0(4) 2_577 . . . ?
N7 N8 C17 N9 -0.4(6) . . . . ?
C18 N9 C17 N8 0.2(6) . . . . ?
Cd1 N9 C17 N8 -155.8(4) . . . . ?
N8 N7 C18 N9 -0.4(5) . . . . ?
C16 N7 C18 N9 -172.9(4) . . . . ?
C17 N9 C18 N7 0.2(5) . . . . ?
Cd1 N9 C18 N7 159.3(3) . . . . ?
C24 C19 C20 C21 0.1(5) . . . . ?
C25 C19 C20 C21 177.0(3) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C19 C20 C21 C26 -177.0(3) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C26 C21 C22 C23 176.8(3) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C21 C22 C23 S1 -175.3(3) . . . . ?
O6 S1 C23 C22 27.8(4) . . . . ?
O5 S1 C23 C22 -91.7(3) . . . . ?
O7 S1 C23 C22 147.0(4) . . . . ?
O6 S1 C23 C24 -148.1(4) . . . . ?
O5 S1 C23 C24 92.4(4) . . . . ?
O7 S1 C23 C24 -28.9(4) . . . . ?
C20 C19 C24 C23 0.3(5) . . . . ?
C25 C19 C24 C23 -176.6(3) . . . . ?
C22 C23 C24 C19 -0.6(5) . . . . ?
S1 C23 C24 C19 175.2(3) . . . . ?
Cd1 O1 C25 O2 2.1(4) . . . . ?
Cd1 O1 C25 C19 -177.2(3) . . . . ?
Cd1 O2 C25 O1 -2.4(4) . . . . ?
Cd1 O2 C25 C19 176.9(3) . . . . ?
C24 C19 C25 O1 177.8(3) . . . . ?
C20 C19 C25 O1 0.9(5) . . . . ?
C24 C19 C25 O2 -1.6(5) . . . . ?
C20 C19 C25 O2 -178.5(3) . . . . ?
Cd1 O4 C26 O3 8.5(4) 1_655 . . . ?
Cd1 O4 C26 C21 -169.1(2) 1_655 . . . ?
C22 C21 C26 O3 -162.8(3) . . . . ?
C20 C21 C26 O3 14.1(5) . . . . ?
C22 C21 C26 O4 14.9(5) . . . . ?
C20 C21 C26 O4 -168.2(3) . . . . ?

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
O8 H1W O4 0.888(19) 2.03(3) 2.800(4) 145(3) 2_767
O8 H2W O2 0.876(19) 1.90(2) 2.749(4) 164(4) 2_667
O9 H3W O11 0.889(18) 1.84(2) 2.713(5) 166(3) 2_866
O9 H4W O7 0.860(18) 2.52(3) 3.317(7) 155(3) 1_654
O10 H5W O7 0.859(19) 1.84(2) 2.643(5) 155(4) 1_654
O10 H6W O12 0.873(19) 1.88(2) 2.752(5) 173(4) 1_655
O11 H7W O3 0.916(18) 1.85(2) 2.742(4) 165(4) .
O11 H8W O5 0.910(19) 1.86(2) 2.759(5) 170(4) 2_767
O12 H9W O1 0.907(18) 2.10(2) 2.998(5) 169(4) .
O12 H10W O5 0.911(19) 2.22(3) 3.026(6) 148(3) 2_767

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.087
_database_code_depnum_ccdc_archive 'CCDC 991341'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cdbbtzsip3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H54 Cd3 N12 O26 S2'
_chemical_formula_weight         1520.27

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'
Cd Cd -0.8075 1.2024 '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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0501(16)
_cell_length_b                   17.049(3)
_cell_length_c                   18.433(3)
_cell_angle_alpha                104.149(4)
_cell_angle_beta                 93.545(3)
_cell_angle_gamma                90.484(4)
_cell_volume                     3055.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    12038
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5



_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1524
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4897
_exptl_absorpt_correction_T_max  0.7968
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27900
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         26.80
_reflns_number_total             12823
_reflns_number_gt                10147
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0860P)²+2.6700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12823
_refine_ls_number_parameters     834
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1597
_refine_ls_wR_factor_gt          0.1485
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.99337(3) 0.49298(2) 1.19960(2) 0.02734(11) Uani 1 1 d D . .
Cd2 Cd 0.46852(4) 0.47587(2) 0.70470(2) 0.03131(11) Uani 1 1 d D . .
Cd3 Cd 1.95674(4) -0.12158(2) 1.15525(3) 0.04219(13) Uani 1 1 d D . .
S1 S 0.44432(13) 0.75436(8) 1.09670(8) 0.0338(3) Uani 1 1 d . . .
S2 S -0.06049(15) 0.75139(9) 0.60437(8) 0.0385(3) Uani 1 1 d . . .
O1 O 0.8384(3) 0.5752(2) 1.1628(2) 0.0349(8) Uani 1 1 d . . .
O2 O 0.8764(4) 0.4793(2) 1.0641(2) 0.0462(10) Uani 1 1 d . . .
O3 O 0.5997(4) 0.4732(2) 0.8198(2) 0.0401(9) Uani 1 1 d . . .
O4 O 0.4262(4) 0.5504(3) 0.8270(2) 0.0450(10) Uani 1 1 d . . .
O5 O 0.4353(5) 0.7489(3) 1.1725(3) 0.0573(12) Uani 1 1 d . . .
O6 O 0.5237(4) 0.8227(2) 1.0897(3) 0.0556(12) Uani 1 1 d . . .
O7 O 0.3142(4) 0.7506(3) 1.0561(3) 0.0485(11) Uani 1 1 d . . .
O8 O 0.3101(4) 0.5516(2) 0.6644(2) 0.0406(9) Uani 1 1 d . . .
O9 O 0.3489(5) 0.4637(3) 0.5613(2) 0.0591(13) Uani 1 1 d . . .
O10 O 0.1107(4) 0.4853(2) 0.3186(2) 0.0395(9) Uani 1 1 d . . .
O11 O -0.0426(4) 0.5766(2) 0.3225(2) 0.0388(9) Uani 1 1 d . . .
O12 O -0.1065(10) 0.7314(5) 0.6684(5) 0.116(4) Uani 0.90 1 d P . .
O13 O -0.1600(8) 0.7680(5) 0.5542(5) 0.099(2) Uani 0.80 1 d P . .
O14 O 0.0328(10) 0.8162(5) 0.6219(5) 0.099(2) Uani 0.80 1 d P . .
O13' O 0.055(3) 0.7983(15) 0.6561(14) 0.099(2) Uani 0.30 1 d P . .
O14' O -0.169(4) 0.734(3) 0.644(2) 0.099(2) Uani 0.20 1 d P . .
O15 O 1.1529(4) 0.5814(2) 1.1849(2) 0.0398(9) Uani 1 1 d D . .
H1W H 1.2139(17) 0.5467(19) 1.189(3) 0.048 Uiso 1 1 d D . .
H2W H 1.126(3) 0.572(3) 1.1378(13) 0.048 Uiso 1 1 d D . .
O16 O 0.8234(3) 0.4051(2) 1.2103(2) 0.0361(8) Uani 1 1 d D . .
H3W H 0.783(5) 0.397(4) 1.2496(19) 0.043 Uiso 1 1 d D . .
H4W H 0.761(4) 0.403(4) 1.175(2) 0.043 Uiso 1 1 d D . .
O17 O 0.3026(4) 0.3800(3) 0.7146(2) 0.0454(10) Uani 1 1 d D . .
H5W H 0.262(3) 0.396(2) 0.678(2) 0.055 Uiso 1 1 d D . .
H6W H 0.364(3) 0.3458(11) 0.695(3) 0.055 Uiso 1 1 d D . .
O18 O 0.6268(4) 0.5625(3) 0.6843(3) 0.0474(10) Uani 1 1 d D . .
H7W H 0.677(3) 0.5196(15) 0.668(3) 0.057 Uiso 1 1 d D . .
H8W H 0.617(6) 0.585(3) 0.645(2) 0.057 Uiso 1 1 d D . .
O19 O 2.0935(5) -0.1537(4) 1.0537(4) 0.0800(19) Uani 1 1 d D . .
H9W H 2.154(3) -0.159(5) 1.0896(15) 0.096 Uiso 1 1 d D . .
H10W H 2.145(5) -0.148(5) 1.017(3) 0.096 Uiso 1 1 d D . .
O20 O 1.9441(6) -0.2514(3) 1.1615(4) 0.0842(19) Uani 1 1 d D . .
H11W H 1.984(8) -0.2381(15) 1.2072(19) 0.101 Uiso 1 1 d D . .
H12W H 1.997(6) -0.287(4) 1.135(3) 0.101 Uiso 1 1 d D . .
O21 O 1.8081(6) -0.0902(3) 1.2459(3) 0.0747(16) Uani 1 1 d D . .
H13W H 1.748(5) -0.124(4) 1.256(5) 0.090 Uiso 1 1 d D . .
H14W H 1.763(6) -0.054(4) 1.228(5) 0.090 Uiso 1 1 d D . .
O22 O 1.7875(4) -0.1519(3) 1.0623(3) 0.0602(12) Uani 1 1 d D . .
H15W H 1.785(6) -0.194(3) 1.021(3) 0.072 Uiso 1 1 d D . .
H16W H 1.711(4) -0.159(4) 1.081(3) 0.072 Uiso 1 1 d D . .
O23 O 1.3887(5) 0.3565(3) 1.4264(3) 0.0605(13) Uani 1 1 d D . .
H17W H 1.326(5) 0.319(3) 1.408(3) 0.073 Uiso 1 1 d D . .
H18W H 1.354(6) 0.389(3) 1.465(3) 0.073 Uiso 1 1 d D . .
O24 O 1.1070(4) 0.6407(3) 1.0619(2) 0.0475(10) Uani 1 1 d D . .
H19W H 1.161(4) 0.683(2) 1.066(3) 0.057 Uiso 1 1 d D . .
H20W H 1.137(6) 0.607(3) 1.021(2) 0.057 Uiso 1 1 d D . .
O25 O 0.6456(6) 0.7962(4) 0.2827(4) 0.0586(16) Uani 0.75 1 d P . .
O26 O 0.9880(9) 0.7423(5) 0.3095(6) 0.053(2) Uani 0.50 1 d P . .
O27 O 0.6074(9) 0.0177(5) 0.2159(6) 0.056(2) Uani 0.50 1 d P . .
O28 O 0.5089(18) 0.9779(11) 0.0660(11) 0.056(2) Uani 0.25 1 d P . .
N1 N 1.1956(5) 0.2626(3) 1.1494(3) 0.0372(10) Uani 1 1 d . A .
N2 N 1.1739(5) 0.2630(3) 1.0768(3) 0.0476(12) Uani 1 1 d . . .
N3 N 1.1043(4) 0.3778(3) 1.1513(2) 0.0313(9) Uani 1 1 d . A .
N4 N 1.8908(5) 0.1354(3) 1.1569(3) 0.0444(12) Uani 1 1 d . . .
N5 N 1.966(3) 0.1206(11) 1.1038(15) 0.070(6) Uani 0.41(4) 1 d P A 1
C11 C 2.002(3) 0.0442(11) 1.0974(14) 0.050(6) Uani 0.41(4) 1 d P A 1
H11 H 2.0627 0.0171 1.0634 0.060 Uiso 0.41(4) 1 calc PR A 1
N5' N 1.890(2) 0.1015(10) 1.0822(9) 0.067(6) Uani 0.59(4) 1 d P A 2
C11' C 1.920(3) 0.0260(12) 1.0793(9) 0.069(7) Uani 0.59(4) 1 d P A 2
H11' H 1.9251 -0.0135 1.0341 0.083 Uiso 0.59(4) 1 calc PR A 2
N6 N 1.9414(5) 0.0110(3) 1.1462(3) 0.0467(12) Uani 1 1 d . . .
N7 N 0.6632(5) 0.2804(3) 0.5522(3) 0.0419(11) Uani 1 1 d . . .
N8 N 0.7051(6) 0.2574(3) 0.6162(4) 0.0602(16) Uani 1 1 d . . .
N9 N 0.5840(4) 0.3690(3) 0.6440(3) 0.0368(10) Uani 1 1 d . . .
N10 N 0.3156(7) -0.0749(4) 0.3103(4) 0.0850(16) Uani 1 1 d D . .
N11 N 0.3635(7) -0.0451(4) 0.2524(4) 0.0850(16) Uani 1 1 d D . .
N12 N 0.1518(8) -0.0947(4) 0.2260(5) 0.103(3) Uani 1 1 d . . .
C1 C 1.4106(6) 0.2024(3) 1.1767(4) 0.0436(14) Uani 1 1 d . A .
C2 C 1.4863(9) 0.2189(5) 1.2453(4) 0.074(2) Uani 1 1 d . . .
H2A H 1.4447 0.2262 1.2907 0.088 Uiso 1 1 calc R . .
C3 C 1.6261(8) 0.2242(5) 1.2448(5) 0.073(2) Uani 1 1 d . A .
H3A H 1.6768 0.2348 1.2909 0.088 Uiso 1 1 calc R . .
C4 C 1.6900(6) 0.2149(4) 1.1822(4) 0.0501(16) Uani 1 1 d . . .
C5 C 1.6154(7) 0.2024(5) 1.1165(5) 0.071(2) Uani 1 1 d . A .
H5A H 1.6582 0.2002 1.0721 0.086 Uiso 1 1 calc R . .
C6 C 1.4778(7) 0.1929(5) 1.1128(4) 0.065(2) Uani 1 1 d . . .
H6A H 1.4300 0.1797 1.0658 0.078 Uiso 1 1 calc R A .
C7 C 1.2615(6) 0.1944(4) 1.1726(4) 0.0512(16) Uani 1 1 d . . .
H7A H 1.2333 0.1436 1.1366 0.061 Uiso 1 1 calc R A .
H7B H 1.2327 0.1919 1.2218 0.061 Uiso 1 1 calc R . .
C8 C 1.8392(7) 0.2177(4) 1.1830(5) 0.065(2) Uani 1 1 d . A .
H8A H 1.8670 0.2516 1.1504 0.077 Uiso 1 1 calc R . .
H8B H 1.8765 0.2420 1.2341 0.077 Uiso 1 1 calc R . .
C9 C 1.1195(6) 0.3346(4) 1.0813(3) 0.0419(13) Uani 1 1 d . . .
H9A H 1.0937 0.3535 1.0388 0.050 Uiso 1 1 calc R . .
C10 C 1.1528(5) 0.3305(3) 1.1938(3) 0.0350(12) Uani 1 1 d . . .
H10A H 1.1563 0.3429 1.2465 0.042 Uiso 1 1 calc R A .
C12 C 1.9063(8) 0.0772(4) 1.1912(4) 0.0600(19) Uani 1 1 d . A .
H12A H 1.8935 0.0827 1.2423 0.072 Uiso 1 1 calc R B 1
C13 C 0.6180(7) 0.1562(4) 0.4523(4) 0.0476(15) Uani 1 1 d . . .
C14 C 0.6845(7) 0.0845(4) 0.4327(4) 0.064(2) Uani 1 1 d . . .
H14A H 0.7782 0.0856 0.4359 0.077 Uiso 1 1 calc R . .
C15 C 0.6156(7) 0.0102(4) 0.4084(4) 0.0573(18) Uani 1 1 d . . .
H15A H 0.6630 -0.0380 0.3958 0.069 Uiso 1 1 calc R . .
C16 C 0.4772(6) 0.0077(4) 0.4028(3) 0.0446(14) Uani 1 1 d . . .
C17 C 0.4095(7) 0.0797(4) 0.4228(5) 0.0620(19) Uani 1 1 d . . .
H17A H 0.3158 0.0790 0.4196 0.074 Uiso 1 1 calc R . .
C18 C 0.4807(7) 0.1532(4) 0.4476(5) 0.0615(19) Uani 1 1 d . . .
H18A H 0.4339 0.2015 0.4613 0.074 Uiso 1 1 calc R . .
C19 C 0.6945(8) 0.2347(4) 0.4777(4) 0.065(2) Uani 1 1 d . . .
H19A H 0.7901 0.2240 0.4780 0.078 Uiso 1 1 calc R . .
H19B H 0.6746 0.2677 0.4418 0.078 Uiso 1 1 calc R . .
C20 C 0.4063(7) -0.0722(4) 0.3769(4) 0.0554(17) Uani 1 1 d . . .
H20A H 0.4717 -0.1150 0.3647 0.067 Uiso 1 1 calc R . .
H20B H 0.3550 -0.0823 0.4173 0.067 Uiso 1 1 calc R . .
C21 C 0.6529(7) 0.3118(4) 0.6682(4) 0.0508(16) Uani 1 1 d . . .
H21A H 0.6626 0.3113 0.7192 0.061 Uiso 1 1 calc R . .
C22 C 0.5933(5) 0.3466(3) 0.5707(3) 0.0394(12) Uani 1 1 d . . .
H22A H 0.5553 0.3741 0.5364 0.047 Uiso 1 1 calc R . .
C23 C 0.2624(9) -0.0576(6) 0.2019(6) 0.088(3) Uani 1 1 d . . .
H23 H 0.2632 -0.0437 0.1556 0.106 Uiso 1 1 calc R . .
C24 C 0.2073(8) -0.1050(5) 0.2827(5) 0.070(2) Uani 1 1 d . . .
H24 H 0.1641 -0.1388 0.3077 0.084 Uiso 1 1 calc R . .
C25 C 0.7023(5) 0.5709(3) 1.0521(3) 0.0255(10) Uani 1 1 d . . .
C26 C 0.6684(5) 0.5343(3) 0.9771(3) 0.0262(10) Uani 1 1 d . . .
H26A H 0.7152 0.4891 0.9524 0.031 Uiso 1 1 calc R . .
C27 C 0.5641(5) 0.5648(3) 0.9379(3) 0.0266(10) Uani 1 1 d . . .
C28 C 0.4941(5) 0.6302(3) 0.9746(3) 0.0306(11) Uani 1 1 d . . .
H28A H 0.4231 0.6499 0.9490 0.037 Uiso 1 1 calc R . .
C29 C 0.5286(5) 0.6673(3) 1.0501(3) 0.0280(10) Uani 1 1 d . . .
C30 C 0.6338(5) 0.6383(3) 1.0886(3) 0.0276(10) Uani 1 1 d . . .
H30A H 0.6581 0.6641 1.1389 0.033 Uiso 1 1 calc R . .
C31 C 0.8125(5) 0.5391(3) 1.0948(3) 0.0273(10) Uani 1 1 d . . .
C32 C 0.5276(5) 0.5270(3) 0.8565(3) 0.0292(10) Uani 1 1 d . . .
C33 C 0.1859(5) 0.5621(3) 0.5547(3) 0.0278(10) Uani 1 1 d . . .
C34 C 0.1619(5) 0.5345(3) 0.4766(3) 0.0259(10) Uani 1 1 d . . .
H34A H 0.2093 0.4906 0.4501 0.031 Uiso 1 1 calc R . .
C35 C 0.0691(5) 0.5716(3) 0.4384(3) 0.0262(10) Uani 1 1 d . . .
C36 C -0.0017(5) 0.6366(3) 0.4774(3) 0.0275(10) Uani 1 1 d . . .
H36A H -0.0656 0.6615 0.4517 0.033 Uiso 1 1 calc R . .
C37 C 0.0226(5) 0.6645(3) 0.5545(3) 0.0272(10) Uani 1 1 d . . .
C38 C 0.1146(5) 0.6269(3) 0.5930(3) 0.0291(10) Uani 1 1 d . . .
H38A H 0.1288 0.6453 0.6453 0.035 Uiso 1 1 calc R . .
C39 C 0.2888(5) 0.5220(3) 0.5955(3) 0.0312(11) Uani 1 1 d . . .
C40 C 0.0443(5) 0.5423(3) 0.3543(3) 0.0268(10) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O15 2.265(4) . ?
Cd1 N3 2.280(4) . ?
Cd1 O1 2.285(3) . ?
Cd1 O16 2.312(4) . ?
Cd1 O11 2.414(4) 1_656 ?
Cd1 O10 2.459(4) 1_656 ?
Cd1 O2 2.650(4) . ?
Cd2 O8 2.261(4) . ?
Cd2 N9 2.263(4) . ?
Cd2 O18 2.271(4) . ?
Cd2 O4 2.367(4) . ?
Cd2 O17 2.372(4) . ?
Cd2 O3 2.438(4) . ?
Cd2 C32 2.744(5) . ?
Cd3 O20 2.246(5) . ?
Cd3 N12 2.265(7) 1_756 ?
Cd3 O21 2.280(5) . ?
Cd3 O22 2.299(5) . ?
Cd3 N6 2.313(5) . ?
Cd3 O19 2.350(5) . ?
S1 O5 1.430(5) . ?
S1 O6 1.442(5) . ?
S1 O7 1.459(4) . ?
S1 C29 1.774(5) . ?
S2 O14' 1.41(5) . ?
S2 O13' 1.54(3) . ?
S2 O14 1.406(11) . ?
S2 O13 1.398(7) . ?
S2 O12 1.409(7) . ?
S2 C37 1.785(5) . ?
O1 C31 1.264(6) . ?
O2 C31 1.244(6) . ?
O3 C32 1.261(6) . ?
O4 C32 1.240(6) . ?
O8 C39 1.251(6) . ?
O9 C39 1.226(7) . ?
O10 C40 1.255(6) . ?
O10 Cd1 2.459(4) 1_454 ?
O11 C40 1.250(6) . ?
O11 Cd1 2.414(4) 1_454 ?
O15 H1W 0.869(19) . ?
O15 H2W 0.871(19) . ?
O16 H3W 0.892(19) . ?
O16 H4W 0.876(19) . ?
O17 H5W 0.876(19) . ?
O17 H6W 0.881(19) . ?
O18 H7W 0.891(19) . ?
O18 H8W 0.892(19) . ?
O19 H9W 0.896(19) . ?
O19 H10W 0.90(2) . ?
O20 H11W 0.89(2) . ?
O20 H12W 0.891(19) . ?
O21 H13W 0.88(2) . ?
O21 H14W 0.88(2) . ?
O22 H15W 0.91(2) . ?
O22 H16W 0.89(2) . ?
O23 H17W 0.89(2) . ?
O23 H18W 0.88(2) . ?
O24 H19W 0.886(19) . ?
O24 H20W 0.893(19) . ?
N1 C10 1.335(7) . ?
N1 N2 1.345(7) . ?
N1 C7 1.482(7) . ?
N2 C9 1.329(7) . ?
N3 C10 1.329(7) . ?
N3 C9 1.339(7) . ?
N4 N5 1.25(2) . ?
N4 C12 1.307(8) . ?
N4 N5' 1.356(17) . ?
N4 C8 1.478(8) . ?
N5 C11 1.33(3) . ?
C11 N6 1.348(17) . ?
C11 H11 0.9400 . ?
N5' C11' 1.312(18) . ?
C11' N6 1.325(15) . ?
C11' H11' 0.9400 . ?
N6 C12 1.292(8) . ?
N7 C22 1.319(7) . ?
N7 N8 1.375(8) . ?
N7 C19 1.458(8) . ?
N8 C21 1.300(8) . ?
N9 C22 1.322(7) . ?
N9 C21 1.346(7) . ?
N10 C24 1.224(9) . ?
N10 N11 1.397(9) . ?
N10 C20 1.474(9) . ?
N11 C23 1.314(10) . ?
N12 C24 1.206(10) . ?
N12 C23 1.421(12) . ?
N12 Cd3 2.265(7) 1_354 ?
C1 C6 1.370(9) . ?
C1 C2 1.400(10) . ?
C1 C7 1.499(9) . ?
C2 C3 1.408(11) . ?
C2 H2A 0.9400 . ?
C3 C4 1.331(10) . ?
C3 H3A 0.9400 . ?
C4 C5 1.354(10) . ?
C4 C8 1.499(9) . ?
C5 C6 1.387(10) . ?
C5 H5A 0.9400 . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9400 . ?
C10 H10A 0.9400 . ?
C12 H12A 0.9400 . ?
C13 C14 1.377(9) . ?
C13 C18 1.378(9) . ?
C13 C19 1.495(8) . ?
C14 C15 1.398(9) . ?
C14 H14A 0.9400 . ?
C15 C16 1.388(9) . ?
C15 H15A 0.9400 . ?
C16 C17 1.388(9) . ?
C16 C20 1.489(8) . ?
C17 C18 1.398(9) . ?
C17 H17A 0.9400 . ?
C18 H18A 0.9400 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 H21A 0.9400 . ?
C22 H22A 0.9400 . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C26 1.390(6) . ?
C25 C30 1.392(7) . ?
C25 C31 1.500(6) . ?
C26 C27 1.411(6) . ?
C26 H26A 0.9400 . ?
C27 C28 1.380(7) . ?
C27 C32 1.502(7) . ?
C28 C29 1.401(7) . ?
C28 H28A 0.9400 . ?
C29 C30 1.398(6) . ?
C30 H30A 0.9400 . ?
C33 C38 1.387(7) . ?
C33 C34 1.407(7) . ?
C33 C39 1.506(7) . ?
C34 C35 1.381(6) . ?
C34 H34A 0.9400 . ?
C35 C36 1.393(7) . ?
C35 C40 1.512(6) . ?
C36 C37 1.389(7) . ?
C36 H36A 0.9400 . ?
C37 C38 1.386(7) . ?
C38 H38A 0.9400 . ?

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
O15 Cd1 N3 96.84(15) . . ?
O15 Cd1 O1 87.95(14) . . ?
N3 Cd1 O1 139.89(14) . . ?
O15 Cd1 O16 177.07(13) . . ?
N3 Cd1 O16 84.47(14) . . ?
O1 Cd1 O16 89.37(13) . . ?
O15 Cd1 O11 90.29(14) . 1_656 ?
N3 Cd1 O11 136.87(13) . 1_656 ?
O1 Cd1 O11 82.62(12) . 1_656 ?
O16 Cd1 O11 90.52(14) . 1_656 ?
O15 Cd1 O10 89.27(14) . 1_656 ?
N3 Cd1 O10 84.06(14) . 1_656 ?
O1 Cd1 O10 135.95(13) . 1_656 ?
O16 Cd1 O10 93.48(14) . 1_656 ?
O11 Cd1 O10 53.44(12) 1_656 1_656 ?
O15 Cd1 O2 93.91(14) . . ?
N3 Cd1 O2 88.00(14) . . ?
O1 Cd1 O2 51.90(12) . . ?
O16 Cd1 O2 83.50(14) . . ?
O11 Cd1 O2 134.03(11) 1_656 . ?
O10 Cd1 O2 171.75(12) 1_656 . ?
O8 Cd2 N9 132.28(15) . . ?
O8 Cd2 O18 89.14(15) . . ?
N9 Cd2 O18 90.45(16) . . ?
O8 Cd2 O4 85.89(13) . . ?
N9 Cd2 O4 141.44(15) . . ?
O18 Cd2 O4 96.30(16) . . ?
O8 Cd2 O17 90.07(15) . . ?
N9 Cd2 O17 86.40(16) . . ?
O18 Cd2 O17 174.96(16) . . ?
O4 Cd2 O17 88.61(15) . . ?
O8 Cd2 O3 138.99(13) . . ?
N9 Cd2 O3 88.61(14) . . ?
O18 Cd2 O3 87.23(15) . . ?
O4 Cd2 O3 54.05(12) . . ?
O17 Cd2 O3 96.61(14) . . ?
O8 Cd2 C32 111.94(15) . . ?
N9 Cd2 C32 115.78(16) . . ?
O18 Cd2 C32 90.28(16) . . ?
O4 Cd2 C32 26.80(13) . . ?
O17 Cd2 C32 94.62(15) . . ?
O3 Cd2 C32 27.36(13) . . ?
O20 Cd3 N12 94.4(2) . 1_756 ?
O20 Cd3 O21 89.1(2) . . ?
N12 Cd3 O21 100.6(3) 1_756 . ?
O20 Cd3 O22 87.6(2) . . ?
N12 Cd3 O22 167.7(3) 1_756 . ?
O21 Cd3 O22 91.6(2) . . ?
O20 Cd3 N6 172.9(2) . . ?
N12 Cd3 N6 92.1(2) 1_756 . ?
O21 Cd3 N6 86.87(19) . . ?
O22 Cd3 N6 86.7(2) . . ?
O20 Cd3 O19 91.9(2) . . ?
N12 Cd3 O19 84.5(3) 1_756 . ?
O21 Cd3 O19 174.7(2) . . ?
O22 Cd3 O19 83.3(2) . . ?
N6 Cd3 O19 91.63(19) . . ?
O5 S1 O6 113.7(3) . . ?
O5 S1 O7 112.8(3) . . ?
O6 S1 O7 111.5(3) . . ?
O5 S1 C29 106.7(2) . . ?
O6 S1 C29 105.7(3) . . ?
O7 S1 C29 105.7(2) . . ?
O14' S2 O13' 113.3(19) . . ?
O14' S2 O14 130.5(17) . . ?
O14' S2 O13 84.1(15) . . ?
O13' S2 O13 136.9(10) . . ?
O14 S2 O13 108.2(5) . . ?
O13' S2 O12 87.0(12) . . ?
O14 S2 O12 113.0(6) . . ?
O13 S2 O12 115.3(6) . . ?
O14' S2 C37 114.9(15) . . ?
O13' S2 C37 101.3(8) . . ?
O14 S2 C37 107.3(4) . . ?
O13 S2 C37 106.3(3) . . ?
O12 S2 C37 106.3(3) . . ?
C31 O1 Cd1 101.7(3) . . ?
C31 O2 Cd1 85.0(3) . . ?
C32 O3 Cd2 90.0(3) . . ?
C32 O4 Cd2 93.8(3) . . ?
C39 O8 Cd2 106.6(3) . . ?
C40 O10 Cd1 91.1(3) . 1_454 ?
C40 O11 Cd1 93.4(3) . 1_454 ?
Cd1 O15 H1W 90.1(15) . . ?
Cd1 O15 H2W 88.9(15) . . ?
H1W O15 H2W 108(3) . . ?
Cd1 O16 H3W 133(4) . . ?
Cd1 O16 H4W 110(3) . . ?
H3W O16 H4W 107(3) . . ?
Cd2 O17 H5W 82.9(14) . . ?
Cd2 O17 H6W 81.8(14) . . ?
H5W O17 H6W 107(3) . . ?
Cd2 O18 H7W 87.8(14) . . ?
Cd2 O18 H8W 121(4) . . ?
H7W O18 H8W 104(3) . . ?
Cd3 O19 H9W 82.4(14) . . ?
Cd3 O19 H10W 161(6) . . ?
H9W O19 H10W 102(3) . . ?
Cd3 O20 H11W 90.1(15) . . ?
Cd3 O20 H12W 119(5) . . ?
H11W O20 H12W 105(3) . . ?
Cd3 O21 H13W 126(6) . . ?
Cd3 O21 H14W 98(6) . . ?
H13W O21 H14W 106(3) . . ?
Cd3 O22 H15W 126(5) . . ?
Cd3 O22 H16W 111(5) . . ?
H15W O22 H16W 102(3) . . ?
H17W O23 H18W 105(3) . . ?
H19W O24 H20W 100(3) . . ?
C10 N1 N2 110.9(5) . . ?
C10 N1 C7 127.5(5) . . ?
N2 N1 C7 121.6(5) . . ?
C9 N2 N1 102.0(5) . . ?
C10 N3 C9 103.7(4) . . ?
C10 N3 Cd1 122.3(4) . . ?
C9 N3 Cd1 133.2(3) . . ?
N5 N4 C12 106.4(10) . . ?
C12 N4 N5' 107.3(7) . . ?
N5 N4 C8 119.7(10) . . ?
C12 N4 C8 130.7(7) . . ?
N5' N4 C8 119.2(7) . . ?
N4 N5 C11 105.1(16) . . ?
N5 C11 N6 111.2(17) . . ?
N5 C11 C12 73.0(13) . . ?
N5 C11 H11 124.4 . . ?
N6 C11 H11 124.4 . . ?
C12 C11 H11 159.5 . . ?
C11' N5' N4 103.1(10) . . ?
N5' C11' N6 113.5(13) . . ?
N5' C11' H11' 123.2 . . ?
N6 C11' H11' 123.2 . . ?
C12 N6 C11' 102.9(8) . . ?
C12 N6 C11 98.1(9) . . ?
C12 N6 Cd3 133.7(5) . . ?
C11' N6 Cd3 119.3(9) . . ?
C11 N6 Cd3 126.2(9) . . ?
C22 N7 N8 109.1(5) . . ?
C22 N7 C19 128.5(6) . . ?
N8 N7 C19 122.4(5) . . ?
C21 N8 N7 102.2(5) . . ?
C22 N9 C21 102.6(5) . . ?
C22 N9 Cd2 125.0(4) . . ?
C21 N9 Cd2 132.3(4) . . ?
C24 N10 N11 102.3(7) . . ?
C24 N10 C20 139.1(8) . . ?
N11 N10 C20 118.0(7) . . ?
C23 N11 N10 103.3(7) . . ?
C24 N12 C23 96.5(8) . . ?
C24 N12 Cd3 141.7(8) . 1_354 ?
C23 N12 Cd3 121.6(6) . 1_354 ?
C6 C1 C2 117.6(6) . . ?
C6 C1 C7 120.7(6) . . ?
C2 C1 C7 121.7(6) . . ?
C1 C2 C3 118.5(7) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 123.2(7) . . ?
C4 C3 H3A 118.4 . . ?
C2 C3 H3A 118.4 . . ?
C3 C4 C5 117.7(7) . . ?
C3 C4 C8 122.1(7) . . ?
C5 C4 C8 120.2(7) . . ?
C4 C5 C6 121.8(7) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C1 C6 C5 120.9(7) . . ?
C1 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
N1 C7 C1 112.4(5) . . ?
N1 C7 H7A 109.1 . . ?
C1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N4 C8 C4 110.5(5) . . ?
N4 C8 H8A 109.5 . . ?
C4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N2 C9 N3 114.5(5) . . ?
N2 C9 H9A 122.7 . . ?
N3 C9 H9A 122.7 . . ?
N3 C10 N1 108.9(5) . . ?
N3 C10 H10A 125.6 . . ?
N1 C10 H10A 125.6 . . ?
N6 C12 N4 111.6(7) . . ?
N4 C12 C11 73.7(7) . . ?
N6 C12 H12A 124.2 . . ?
N4 C12 H12A 124.2 . . ?
C11 C12 H12A 155.6 . . ?
C14 C13 C18 118.3(6) . . ?
C14 C13 C19 120.2(6) . . ?
C18 C13 C19 121.5(6) . . ?
C13 C14 C15 121.4(6) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C16 C15 C14 120.0(6) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C17 C16 C15 118.9(6) . . ?
C17 C16 C20 122.2(6) . . ?
C15 C16 C20 118.8(6) . . ?
C16 C17 C18 120.0(6) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C13 C18 C17 121.3(6) . . ?
C13 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
N7 C19 C13 112.9(5) . . ?
N7 C19 H19A 109.0 . . ?
C13 C19 H19A 109.0 . . ?
N7 C19 H19B 109.0 . . ?
C13 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N10 C20 C16 111.2(5) . . ?
N10 C20 H20A 109.4 . . ?
C16 C20 H20A 109.4 . . ?
N10 C20 H20B 109.4 . . ?
C16 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N8 C21 N9 115.3(6) . . ?
N8 C21 H21A 122.3 . . ?
N9 C21 H21A 122.3 . . ?
N7 C22 N9 110.7(5) . . ?
N7 C22 H22A 124.7 . . ?
N9 C22 H22A 124.7 . . ?
N11 C23 N12 111.5(9) . . ?
N11 C23 C24 74.2(6) . . ?
N11 C23 H23 124.2 . . ?
N12 C23 H23 124.2 . . ?
C24 C23 H23 161.3 . . ?
N12 C24 N10 125.1(10) . . ?
N10 C24 C23 79.9(6) . . ?
N12 C24 H24 117.5 . . ?
N10 C24 H24 117.5 . . ?
C23 C24 H24 160.8 . . ?
C26 C25 C30 120.0(4) . . ?
C26 C25 C31 121.0(4) . . ?
C30 C25 C31 119.0(4) . . ?
C25 C26 C27 120.2(4) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 C32 119.2(4) . . ?
C26 C27 C32 121.1(4) . . ?
C27 C28 C29 120.0(4) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 S1 119.2(4) . . ?
C28 C29 S1 120.4(4) . . ?
C25 C30 C29 119.7(4) . . ?
C25 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
O2 C31 O1 121.1(4) . . ?
O2 C31 C25 121.0(5) . . ?
O1 C31 C25 117.9(4) . . ?
O4 C32 O3 121.6(5) . . ?
O4 C32 C27 118.3(5) . . ?
O3 C32 C27 120.1(4) . . ?
O4 C32 Cd2 59.4(3) . . ?
O3 C32 Cd2 62.7(3) . . ?
C27 C32 Cd2 173.0(3) . . ?
C38 C33 C34 119.0(4) . . ?
C38 C33 C39 121.0(5) . . ?
C34 C33 C39 120.0(4) . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 C40 120.4(4) . . ?
C36 C35 C40 119.6(4) . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C38 C37 C36 120.4(5) . . ?
C38 C37 S2 119.4(4) . . ?
C36 C37 S2 120.1(4) . . ?
C33 C38 C37 120.4(5) . . ?
C33 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
O9 C39 O8 122.5(5) . . ?
O9 C39 C33 120.4(5) . . ?
O8 C39 C33 117.1(5) . . ?
O11 C40 O10 122.1(5) . . ?
O11 C40 C35 118.0(4) . . ?
O10 C40 C35 119.9(4) . . ?

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
O15 Cd1 O1 C31 99.7(3) . . . . ?
N3 Cd1 O1 C31 1.5(4) . . . . ?
O16 Cd1 O1 C31 -79.1(3) . . . . ?
O11 Cd1 O1 C31 -169.7(3) 1_656 . . . ?
O10 Cd1 O1 C31 -173.5(3) 1_656 . . . ?
O2 Cd1 O1 C31 3.1(3) . . . . ?
O15 Cd1 O2 C31 -87.4(3) . . . . ?
N3 Cd1 O2 C31 175.9(3) . . . . ?
O1 Cd1 O2 C31 -3.1(3) . . . . ?
O16 Cd1 O2 C31 91.2(3) . . . . ?
O11 Cd1 O2 C31 6.8(4) 1_656 . . . ?
O8 Cd2 O3 C32 10.5(4) . . . . ?
N9 Cd2 O3 C32 -173.5(3) . . . . ?
O18 Cd2 O3 C32 96.0(3) . . . . ?
O4 Cd2 O3 C32 -3.8(3) . . . . ?
O17 Cd2 O3 C32 -87.3(3) . . . . ?
O8 Cd2 O4 C32 -166.7(3) . . . . ?
N9 Cd2 O4 C32 20.7(5) . . . . ?
O18 Cd2 O4 C32 -78.0(3) . . . . ?
O17 Cd2 O4 C32 103.1(3) . . . . ?
O3 Cd2 O4 C32 3.9(3) . . . . ?
N9 Cd2 O8 C39 1.8(4) . . . . ?
O18 Cd2 O8 C39 91.6(4) . . . . ?
O4 Cd2 O8 C39 -172.0(4) . . . . ?
O17 Cd2 O8 C39 -83.4(4) . . . . ?
O3 Cd2 O8 C39 176.4(3) . . . . ?
C32 Cd2 O8 C39 -178.4(3) . . . . ?
C10 N1 N2 C9 1.3(7) . . . . ?
C7 N1 N2 C9 -177.5(5) . . . . ?
O15 Cd1 N3 C10 109.9(4) . . . . ?
O1 Cd1 N3 C10 -155.1(4) . . . . ?
O16 Cd1 N3 C10 -72.7(4) . . . . ?
O11 Cd1 N3 C10 12.2(5) 1_656 . . . ?
O10 Cd1 N3 C10 21.4(4) 1_656 . . . ?
O2 Cd1 N3 C10 -156.3(4) . . . . ?
O15 Cd1 N3 C9 -82.3(5) . . . . ?
O1 Cd1 N3 C9 12.7(6) . . . . ?
O16 Cd1 N3 C9 95.1(5) . . . . ?
O11 Cd1 N3 C9 180.0(5) 1_656 . . . ?
O10 Cd1 N3 C9 -170.8(5) 1_656 . . . ?
O2 Cd1 N3 C9 11.5(5) . . . . ?
C12 N4 N5 C11 13.7(19) . . . . ?
N5' N4 N5 C11 -83.7(19) . . . . ?
C8 N4 N5 C11 175.7(12) . . . . ?
N4 N5 C11 N6 3(2) . . . . ?
N4 N5 C11 C12 -9.0(13) . . . . ?
C12 N4 N5' C11' -6.5(15) . . . . ?
C8 N4 N5' C11' -169.7(12) . . . . ?
N4 N5' C11' N6 -1.3(19) . . . . ?
N5' C11' N6 C12 8(2) . . . . ?
N5' C11' N6 C11 -79(3) . . . . ?
N5' C11' N6 Cd3 168.8(11) . . . . ?
N5 C11 N6 C12 -18.0(19) . . . . ?
N5 C11 N6 C11' 82(2) . . . . ?
C12 C11 N6 C11' 100.5(16) . . . . ?
N5 C11 N6 Cd3 176.1(12) . . . . ?
C12 C11 N6 Cd3 -165.9(14) . . . . ?
N12 Cd3 N6 C12 -78.0(7) 1_756 . . . ?
O21 Cd3 N6 C12 22.4(7) . . . . ?
O22 Cd3 N6 C12 114.2(7) . . . . ?
O19 Cd3 N6 C12 -162.6(7) . . . . ?
N12 Cd3 N6 C11' 128.9(16) 1_756 . . . ?
O21 Cd3 N6 C11' -130.6(15) . . . . ?
O22 Cd3 N6 C11' -38.8(15) . . . . ?
O19 Cd3 N6 C11' 44.4(15) . . . . ?
N12 Cd3 N6 C11 82.4(18) 1_756 . . . ?
O21 Cd3 N6 C11 -177.1(18) . . . . ?
O22 Cd3 N6 C11 -85.3(18) . . . . ?
O19 Cd3 N6 C11 -2.1(18) . . . . ?
C22 N7 N8 C21 1.5(7) . . . . ?
C19 N7 N8 C21 -177.9(6) . . . . ?
O8 Cd2 N9 C22 15.8(6) . . . . ?
O18 Cd2 N9 C22 -73.4(5) . . . . ?
O4 Cd2 N9 C22 -174.2(4) . . . . ?
O17 Cd2 N9 C22 102.6(5) . . . . ?
O3 Cd2 N9 C22 -160.7(5) . . . . ?
C32 Cd2 N9 C22 -164.0(4) . . . . ?
O8 Cd2 N9 C21 -161.1(5) . . . . ?
O18 Cd2 N9 C21 109.7(6) . . . . ?
O4 Cd2 N9 C21 9.0(7) . . . . ?
O17 Cd2 N9 C21 -74.2(6) . . . . ?
O3 Cd2 N9 C21 22.5(6) . . . . ?
C32 Cd2 N9 C21 19.2(6) . . . . ?
C24 N10 N11 C23 6.0(10) . . . . ?
C20 N10 N11 C23 178.6(8) . . . . ?
C6 C1 C2 C3 -0.4(11) . . . . ?
C7 C1 C2 C3 178.9(7) . . . . ?
C1 C2 C3 C4 0.5(13) . . . . ?
C2 C3 C4 C5 2.2(12) . . . . ?
C2 C3 C4 C8 -177.6(7) . . . . ?
C3 C4 C5 C6 -5.2(12) . . . . ?
C8 C4 C5 C6 174.7(7) . . . . ?
C2 C1 C6 C5 -2.5(11) . . . . ?
C7 C1 C6 C5 178.2(7) . . . . ?
C4 C5 C6 C1 5.4(12) . . . . ?
C10 N1 C7 C1 -93.8(7) . . . . ?
N2 N1 C7 C1 84.8(7) . . . . ?
C6 C1 C7 N1 -70.4(8) . . . . ?
C2 C1 C7 N1 110.3(7) . . . . ?
N5 N4 C8 C4 125.6(18) . . . . ?
C12 N4 C8 C4 -77.4(10) . . . . ?
N5' N4 C8 C4 81.2(15) . . . . ?
C3 C4 C8 N4 104.7(8) . . . . ?
C5 C4 C8 N4 -75.2(9) . . . . ?
N1 N2 C9 N3 -0.9(7) . . . . ?
C10 N3 C9 N2 0.2(7) . . . . ?
Cd1 N3 C9 N2 -169.2(4) . . . . ?
C9 N3 C10 N1 0.6(6) . . . . ?
Cd1 N3 C10 N1 171.5(3) . . . . ?
N2 N1 C10 N3 -1.2(7) . . . . ?
C7 N1 C10 N3 177.5(5) . . . . ?
C11' N6 C12 N4 -12.7(17) . . . . ?
C11 N6 C12 N4 27.1(16) . . . . ?
Cd3 N6 C12 N4 -168.7(4) . . . . ?
C11' N6 C12 C11 -39.7(9) . . . . ?
Cd3 N6 C12 C11 164.2(16) . . . . ?
N5 N4 C12 N6 -27.7(17) . . . . ?
N5' N4 C12 N6 12.5(14) . . . . ?
C8 N4 C12 N6 173.1(6) . . . . ?
N5 N4 C12 C11 -9.2(12) . . . . ?
N5' N4 C12 C11 31.0(10) . . . . ?
C8 N4 C12 C11 -168.4(11) . . . . ?
N5 C11 C12 N6 162.5(18) . . . . ?
N5 C11 C12 N4 8.6(12) . . . . ?
N6 C11 C12 N4 -153.8(15) . . . . ?
C18 C13 C14 C15 0.2(12) . . . . ?
C19 C13 C14 C15 -179.6(7) . . . . ?
C13 C14 C15 C16 0.6(12) . . . . ?
C14 C15 C16 C17 -1.0(11) . . . . ?
C14 C15 C16 C20 -179.8(7) . . . . ?
C15 C16 C17 C18 0.5(11) . . . . ?
C20 C16 C17 C18 179.3(7) . . . . ?
C14 C13 C18 C17 -0.8(11) . . . . ?
C19 C13 C18 C17 179.1(7) . . . . ?
C16 C17 C18 C13 0.4(12) . . . . ?
C22 N7 C19 C13 -107.1(8) . . . . ?
N8 N7 C19 C13 72.2(8) . . . . ?
C14 C13 C19 N7 -122.3(7) . . . . ?
C18 C13 C19 N7 57.8(10) . . . . ?
C24 N10 C20 C16 -145.7(11) . . . . ?
N11 N10 C20 C16 45.5(10) . . . . ?
C17 C16 C20 N10 58.0(10) . . . . ?
C15 C16 C20 N10 -123.2(7) . . . . ?
N7 N8 C21 N9 -1.6(8) . . . . ?
C22 N9 C21 N8 1.1(8) . . . . ?
Cd2 N9 C21 N8 178.4(5) . . . . ?
N8 N7 C22 N9 -1.0(7) . . . . ?
C19 N7 C22 N9 178.4(5) . . . . ?
C21 N9 C22 N7 0.0(6) . . . . ?
Cd2 N9 C22 N7 -177.6(3) . . . . ?
N10 N11 C23 N12 -0.1(11) . . . . ?
N10 N11 C23 C24 -3.8(6) . . . . ?
C24 N12 C23 N11 -5.9(11) . . . . ?
Cd3 N12 C23 N11 177.9(6) 1_354 . . . ?
Cd3 N12 C23 C24 -176.3(11) 1_354 . . . ?
C23 N12 C24 N10 12.0(13) . . . . ?
Cd3 N12 C24 N10 -173.1(8) 1_354 . . . ?
Cd3 N12 C24 C23 174.9(16) 1_354 . . . ?
N11 N10 C24 N12 -12.7(13) . . . . ?
C20 N10 C24 N12 177.4(10) . . . . ?
N11 N10 C24 C23 -4.0(6) . . . . ?
C20 N10 C24 C23 -173.9(12) . . . . ?
N11 C23 C24 N12 174.3(11) . . . . ?
N11 C23 C24 N10 4.3(7) . . . . ?
N12 C23 C24 N10 -170.0(11) . . . . ?
C30 C25 C26 C27 -0.4(7) . . . . ?
C31 C25 C26 C27 179.7(4) . . . . ?
C25 C26 C27 C28 -1.2(7) . . . . ?
C25 C26 C27 C32 178.9(4) . . . . ?
C26 C27 C28 C29 1.5(8) . . . . ?
C32 C27 C28 C29 -178.6(4) . . . . ?
C27 C28 C29 C30 -0.1(8) . . . . ?
C27 C28 C29 S1 177.1(4) . . . . ?
O5 S1 C29 C30 -37.8(5) . . . . ?
O6 S1 C29 C30 83.5(5) . . . . ?
O7 S1 C29 C30 -158.1(4) . . . . ?
O5 S1 C29 C28 144.9(4) . . . . ?
O6 S1 C29 C28 -93.7(5) . . . . ?
O7 S1 C29 C28 24.7(5) . . . . ?
C26 C25 C30 C29 1.8(7) . . . . ?
C31 C25 C30 C29 -178.3(4) . . . . ?
C28 C29 C30 C25 -1.5(8) . . . . ?
S1 C29 C30 C25 -178.8(4) . . . . ?
Cd1 O2 C31 O1 5.2(5) . . . . ?
Cd1 O2 C31 C25 -175.0(4) . . . . ?
Cd1 O1 C31 O2 -6.1(6) . . . . ?
Cd1 O1 C31 C25 174.0(4) . . . . ?
C26 C25 C31 O2 0.1(8) . . . . ?
C30 C25 C31 O2 -179.7(5) . . . . ?
C26 C25 C31 O1 180.0(5) . . . . ?
C30 C25 C31 O1 0.1(7) . . . . ?
Cd2 O4 C32 O3 -7.2(6) . . . . ?
Cd2 O4 C32 C27 172.5(4) . . . . ?
Cd2 O3 C32 O4 7.0(5) . . . . ?
Cd2 O3 C32 C27 -172.7(4) . . . . ?
C28 C27 C32 O4 -7.7(7) . . . . ?
C26 C27 C32 O4 172.2(5) . . . . ?
C28 C27 C32 O3 172.0(5) . . . . ?
C26 C27 C32 O3 -8.1(7) . . . . ?
O8 Cd2 C32 O4 14.3(4) . . . . ?
N9 Cd2 C32 O4 -165.9(3) . . . . ?
O18 Cd2 C32 O4 103.5(3) . . . . ?
O17 Cd2 C32 O4 -77.6(3) . . . . ?
O3 Cd2 C32 O4 -173.1(5) . . . . ?
O8 Cd2 C32 O3 -172.6(3) . . . . ?
N9 Cd2 C32 O3 7.2(4) . . . . ?
O18 Cd2 C32 O3 -83.4(3) . . . . ?
O4 Cd2 C32 O3 173.1(5) . . . . ?
O17 Cd2 C32 O3 95.5(3) . . . . ?
C38 C33 C34 C35 0.2(7) . . . . ?
C39 C33 C34 C35 -179.1(4) . . . . ?
C33 C34 C35 C36 -0.1(7) . . . . ?
C33 C34 C35 C40 179.5(4) . . . . ?
C34 C35 C36 C37 0.7(7) . . . . ?
C40 C35 C36 C37 -178.9(4) . . . . ?
C35 C36 C37 C38 -1.4(7) . . . . ?
C35 C36 C37 S2 176.4(4) . . . . ?
O14' S2 C37 C38 -80.2(17) . . . . ?
O13' S2 C37 C38 42.3(12) . . . . ?
O14 S2 C37 C38 73.2(6) . . . . ?
O13 S2 C37 C38 -171.2(6) . . . . ?
O12 S2 C37 C38 -47.9(7) . . . . ?
O14' S2 C37 C36 101.9(17) . . . . ?
O13' S2 C37 C36 -135.6(12) . . . . ?
O14 S2 C37 C36 -104.7(6) . . . . ?
O13 S2 C37 C36 10.9(6) . . . . ?
O12 S2 C37 C36 134.2(6) . . . . ?
C34 C33 C38 C37 -1.0(7) . . . . ?
C39 C33 C38 C37 178.4(5) . . . . ?
C36 C37 C38 C33 1.6(7) . . . . ?
S2 C37 C38 C33 -176.3(4) . . . . ?
Cd2 O8 C39 O9 -0.8(7) . . . . ?
Cd2 O8 C39 C33 -180.0(3) . . . . ?
C38 C33 C39 O9 178.3(5) . . . . ?
C34 C33 C39 O9 -2.4(8) . . . . ?
C38 C33 C39 O8 -2.5(7) . . . . ?
C34 C33 C39 O8 176.8(5) . . . . ?
Cd1 O11 C40 O10 0.0(5) 1_454 . . . ?
Cd1 O11 C40 C35 179.6(4) 1_454 . . . ?
Cd1 O10 C40 O11 0.0(5) 1_454 . . . ?
Cd1 O10 C40 C35 -179.6(4) 1_454 . . . ?
C34 C35 C40 O11 178.6(4) . . . . ?
C36 C35 C40 O11 -1.8(7) . . . . ?
C34 C35 C40 O10 -1.8(7) . . . . ?
C36 C35 C40 O10 177.8(5) . . . . ?

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
O15 H1W O3 0.869(19) 1.918(19) 2.662(5) 143(2) 2_767
O15 H2W O24 0.871(19) 2.03(2) 2.715(6) 135(3) .
O16 H3W O8 0.892(19) 1.92(4) 2.692(6) 144(5) 2_667
O16 H4W O4 0.876(19) 2.05(4) 2.723(5) 133(5) 2_667
O17 H5W O11 0.876(19) 2.26(3) 2.811(5) 121(3) 2_566
O17 H6W N9 0.881(19) 2.52(2) 3.174(6) 131.1(17) .
O18 H7W O10 0.891(19) 2.14(3) 2.767(5) 127(3) 2_666
O18 H8W O23 0.892(19) 1.84(2) 2.728(6) 172(6) 2_767
O19 H9W N12 0.896(19) 2.49(4) 3.104(12) 126(3) 1_756
O19 H10W N5' 0.90(2) 2.17(4) 2.870(13) 134(5) 2_957
O19 H10W N5 0.90(2) 2.57(5) 3.11(3) 119(4) 2_957
O20 H11W O26 0.89(2) 1.99(3) 2.765(12) 145(5) 1_646
O20 H12W O24 0.891(19) 1.98(2) 2.865(8) 171(7) 1_645
O21 H13W O25 0.88(2) 1.88(2) 2.757(9) 170(7) 1_646
O21 H14W O27 0.88(2) 2.03(4) 2.861(10) 157(7) 1_656
O22 H15W N2 0.91(2) 1.97(3) 2.841(7) 162(6) 2_857
O22 H16W O6 0.89(2) 1.92(3) 2.780(6) 162(7) 1_645
O23 H17W O13 0.89(2) 2.46(3) 3.211(12) 142(4) 2_667
O23 H17W O12 0.89(2) 2.56(4) 3.373(13) 152(5) 2_667
O23 H18W O9 0.88(2) 1.92(3) 2.756(7) 158(6) 1_656
O24 H19W O7 0.886(19) 1.96(2) 2.814(6) 161(4) 1_655
O24 H20W O2 0.893(19) 1.87(3) 2.709(6) 155(5) 2_767

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.80
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.663
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.136

###======
_database_code_depnum_ccdc_archive 'CCDC 991342'
