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

#######################################################################
#
#                 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_1(yd064)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H48 Cd3 N26 O4 S5 W2, 2(C2 H3 N), 4(H2 O)'
_chemical_formula_sum            'C70 H62 Cd3 N28 O8 S5 W2'
_chemical_formula_weight         2288.68

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   38.4736(12)
_cell_length_b                   12.0047(10)
_cell_length_c                   19.0031(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.334(3)
_cell_angle_gamma                90.00
_cell_volume                     8503.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9738
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.29

_exptl_crystal_description       rod
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4456
_exptl_absorpt_coefficient_mu    3.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4767
_exptl_absorpt_correction_T_max  0.5615
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42239
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         27.44
_reflns_number_total             9722
_reflns_number_gt                8925
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.08P)²+1.22P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9722
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.08549(11) -0.0928(4) 0.0809(3) 0.0342(10) Uani 1 1 d . . .
C2 C 0.13309(13) -0.0045(4) 0.1865(3) 0.0336(9) Uani 1 1 d . . .
C3 C 0.18689(11) -0.1273(3) 0.1835(2) 0.0288(9) Uani 1 1 d . . .
C4 C 0.14978(12) -0.2046(4) 0.2703(2) 0.0296(8) Uani 1 1 d . . .
C5 C 0.16243(15) -0.3250(4) 0.1654(3) 0.0403(12) Uani 1 1 d . . .
C6 C 0.09684(14) -0.3110(4) 0.1017(3) 0.0392(11) Uani 1 1 d . . .
C7 C 0.08652(13) -0.1768(4) 0.2062(3) 0.0324(10) Uani 1 1 d . . .
C8 C 0.14504(11) -0.1665(4) 0.0543(2) 0.0260(8) Uani 1 1 d . . .
C9 C 0.12312(17) 0.4509(4) 0.2463(3) 0.0436(12) Uani 1 1 d . . .
H9A H 0.1263 0.4712 0.2010 0.052 Uiso 1 1 calc R . .
C10 C 0.10320(13) 0.5194(4) 0.2804(3) 0.0346(10) Uani 1 1 d . . .
H10A H 0.0927 0.5841 0.2578 0.041 Uiso 1 1 calc R . .
C11 C 0.09901(12) 0.4906(4) 0.3486(3) 0.0323(9) Uani 1 1 d . . .
C12 C 0.11405(12) 0.3925(4) 0.3811(3) 0.0309(9) Uani 1 1 d . . .
H12A H 0.1110 0.3725 0.4265 0.037 Uiso 1 1 calc R . .
C13 C 0.13371(13) 0.3238(4) 0.3459(2) 0.0294(9) Uani 1 1 d . . .
H13A H 0.1437 0.2582 0.3680 0.035 Uiso 1 1 calc R . .
C14 C 0.15531(11) 0.6422(4) 0.5576(3) 0.0315(9) Uani 1 1 d . . .
H14A H 0.1802 0.6349 0.5702 0.038 Uiso 1 1 calc R . .
C15 C 0.13590(13) 0.6056(4) 0.4905(3) 0.0338(10) Uani 1 1 d . . .
H15A H 0.1477 0.5740 0.4582 0.041 Uiso 1 1 calc R . .
C16 C 0.09855(12) 0.6160(4) 0.4710(2) 0.0316(9) Uani 1 1 d . . .
C17 C 0.08128(13) 0.6643(4) 0.5204(3) 0.0294(9) Uani 1 1 d . . .
H17A H 0.0564 0.6713 0.5084 0.035 Uiso 1 1 calc R . .
C18 C 0.10145(13) 0.7018(4) 0.5875(3) 0.0341(10) Uani 1 1 d . . .
H18A H 0.0900 0.7352 0.6199 0.041 Uiso 1 1 calc R . .
C19 C 0.24815(13) 0.1742(3) 0.1719(2) 0.0287(9) Uani 1 1 d . . .
H19A H 0.2593 0.2176 0.2116 0.034 Uiso 1 1 calc R . .
C20 C 0.26827(11) 0.1191(4) 0.1319(2) 0.0287(8) Uani 1 1 d . . .
H20A H 0.2931 0.1247 0.1454 0.034 Uiso 1 1 calc R . .
C21 C 0.25203(13) 0.0558(4) 0.0721(2) 0.0336(10) Uani 1 1 d . . .
C22 C 0.21471(12) 0.0443(4) 0.0511(2) 0.0273(8) Uani 1 1 d . . .
H22A H 0.2038 0.0005 0.0114 0.033 Uiso 1 1 calc R . .
C23 C 0.19432(12) 0.1004(4) 0.0912(2) 0.0293(8) Uani 1 1 d . . .
H23A H 0.1694 0.0952 0.0772 0.035 Uiso 1 1 calc R . .
C24 C 0.20495(12) -0.0561(4) -0.1611(3) 0.0325(9) Uani 1 1 d . . .
H24A H 0.1875 -0.0141 -0.1928 0.039 Uiso 1 1 calc R . .
C25 C 0.22638(13) -0.0069(4) -0.0997(2) 0.0302(9) Uani 1 1 d . . .
H25A H 0.2228 0.0670 -0.0885 0.036 Uiso 1 1 calc R . .
C26 C 0.25351(13) -0.0705(4) -0.0547(2) 0.0324(9) Uani 1 1 d . . .
C27 C 0.25887(13) -0.1817(4) -0.0675(3) 0.0373(12) Uani 1 1 d . . .
H27A H 0.2770 -0.2221 -0.0365 0.045 Uiso 1 1 calc R . .
C28 C 0.23612(13) -0.2323(4) -0.1288(3) 0.0332(10) Uani 1 1 d . . .
H28A H 0.2387 -0.3074 -0.1382 0.040 Uiso 1 1 calc R . .
C29 C 0.02999(15) 0.1406(5) 0.1465(3) 0.0432(12) Uani 1 1 d . . .
H29A H 0.0462 0.0820 0.1579 0.052 Uiso 1 1 calc R . .
C30 C 0.02836(14) 0.2198(5) 0.1986(3) 0.0426(12) Uani 1 1 d . . .
H30A H 0.0431 0.2133 0.2453 0.051 Uiso 1 1 calc R . .
C31 C 0.00486(16) 0.3088(4) 0.1815(3) 0.0439(13) Uani 1 1 d . . .
C32 C -0.01716(15) 0.3203(5) 0.1115(3) 0.0415(12) Uani 1 1 d . . .
H32A H -0.0327 0.3805 0.0997 0.050 Uiso 1 1 calc R . .
C33 C -0.01542(15) 0.2394(5) 0.0593(3) 0.0414(11) Uani 1 1 d . . .
H33A H -0.0296 0.2466 0.0122 0.050 Uiso 1 1 calc R . .
C34 C 0.10515(15) -0.0782(5) 0.4167(3) 0.0447(12) Uani 1 1 d . . .
H34A H 0.1216 -0.0483 0.4588 0.067 Uiso 1 1 calc R . .
H34B H 0.1182 -0.1180 0.3877 0.067 Uiso 1 1 calc R . .
H34C H 0.0888 -0.1281 0.4316 0.067 Uiso 1 1 calc R . .
C35 C 0.08538(17) 0.0110(5) 0.3748(3) 0.0500(14) Uani 1 1 d . . .
Cd1 Cd 0.173646(8) 0.24836(2) 0.218929(15) 0.02294(8) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.0000 0.0000 0.02628(10) Uani 1 2 d S . .
N1 N 0.06038(10) -0.0501(3) 0.0437(2) 0.0319(8) Uani 1 1 d . . .
N2 N 0.13526(11) 0.0897(3) 0.2002(2) 0.0325(8) Uani 1 1 d . . .
N3 N 0.21631(10) -0.1040(3) 0.2034(2) 0.0315(8) Uani 1 1 d . . .
N4 N 0.16160(10) -0.2118(3) 0.3335(2) 0.0314(8) Uani 1 1 d . . .
N5 N 0.17952(12) -0.4028(3) 0.1688(3) 0.0380(9) Uani 1 1 d . . .
N6 N 0.07662(12) -0.3809(3) 0.0733(2) 0.0406(10) Uani 1 1 d . . .
N7 N 0.06217(11) -0.1827(3) 0.2349(2) 0.0322(9) Uani 1 1 d . . .
N8 N 0.15470(12) -0.1634(3) -0.0010(2) 0.0333(8) Uani 1 1 d . . .
N9 N 0.13835(11) 0.3529(3) 0.2785(2) 0.0282(7) Uani 1 1 d . . .
N10 N 0.13817(10) 0.6896(3) 0.60624(19) 0.0233(7) Uani 1 1 d . . .
N11 N 0.21044(12) 0.1638(3) 0.1518(2) 0.0294(8) Uani 1 1 d . . .
N12 N 0.20936(10) -0.1682(3) -0.1757(2) 0.0249(7) Uani 1 1 d . . .
N13 N 0.00745(11) 0.1484(4) 0.0775(2) 0.0370(9) Uani 1 1 d . . .
N14 N 0.06950(14) 0.0837(4) 0.3440(3) 0.0486(11) Uani 1 1 d . . .
O1W O 0.21140(8) 0.4002(2) 0.22610(18) 0.0287(6) Uani 1 1 d . . .
H1W1 H 0.2020 0.4494 0.1861 0.043 Uiso 1 1 d R . .
H1W2 H 0.2348 0.3750 0.2241 0.043 Uiso 1 1 d R . .
O2W O -0.01059(8) -0.1180(3) 0.08952(17) 0.0304(6) Uani 1 1 d . . .
H2W4 H -0.0149 -0.1921 0.0702 0.046 Uiso 1 1 d R . .
H2W6 H 0.0100 -0.1185 0.1302 0.046 Uiso 1 1 d R . .
O3W O 1.0000 0.6974(5) 0.2500 0.0388(11) Uani 1 2 d S . .
H3WA H 0.9825 0.7220 0.2172 0.058 Uiso 0.50 1 d PR . .
H3WB H 0.9935 0.6890 0.2893 0.058 Uiso 0.50 1 d PR . .
O4W O 0.00538(10) 0.6627(3) 0.1026(2) 0.0399(8) Uani 1 1 d . . .
H4WB H 0.0269 0.6458 0.1029 0.060 Uiso 1 1 d R . .
H4WC H -0.0085 0.6099 0.0835 0.060 Uiso 1 1 d R . .
O5W O 1.0000 0.9666(4) 0.2500 0.0406(12) Uani 1 2 d S . .
H5WB H 0.9805 0.9645 0.2633 0.061 Uiso 0.50 1 d PR . .
H5WC H 1.0176 0.9645 0.2872 0.061 Uiso 0.50 1 d PR . .
S1 S 0.07113(3) 0.57818(12) 0.38640(7) 0.0390(3) Uani 1 1 d . . .
S2 S 0.28164(3) -0.01327(10) 0.02750(7) 0.0345(2) Uani 1 1 d . . .
S3 S 0.0000 0.40766(16) 0.2500 0.0429(4) Uani 1 2 d S . .
W1 W 0.130366(4) -0.176153(12) 0.155137(9) 0.02269(7) 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
C1 N1 1.165(6) . ?
C1 W1 2.183(4) . ?
C2 N2 1.159(6) . ?
C2 W1 2.141(5) . ?
C3 N3 1.136(6) . ?
C3 W1 2.187(4) . ?
C4 N4 1.177(6) . ?
C4 W1 2.158(4) . ?
C5 N5 1.135(6) . ?
C5 W1 2.152(5) . ?
C6 N6 1.180(6) . ?
C6 W1 2.160(5) . ?
C7 N7 1.198(7) . ?
C7 W1 2.144(5) . ?
C8 N8 1.199(6) . ?
C8 W1 2.131(5) . ?
C9 N9 1.387(6) . ?
C9 C10 1.389(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.388(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.388(7) . ?
C11 S1 1.776(4) . ?
C12 C13 1.397(6) . ?
C12 H12A 0.9300 . ?
C13 N9 1.382(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.380(6) . ?
C14 N10 1.384(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.398(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.403(6) . ?
C16 S1 1.751(4) . ?
C17 C18 1.393(7) . ?
C17 H17A 0.9300 . ?
C18 N10 1.376(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.381(6) . ?
C19 N11 1.411(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.381(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.399(6) . ?
C21 S2 1.784(5) . ?
C22 C23 1.395(6) . ?
C22 H22A 0.9300 . ?
C23 N11 1.392(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.383(6) . ?
C24 N12 1.393(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.400(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.382(6) . ?
C26 S2 1.802(4) . ?
C27 C28 1.409(6) . ?
C27 H27A 0.9300 . ?
C28 N12 1.411(6) . ?
C28 H28A 0.9300 . ?
C29 N13 1.385(7) . ?
C29 C30 1.386(8) . ?
C29 H29A 0.9300 . ?
C30 C31 1.385(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.396(7) . ?
C31 S3 1.806(6) . ?
C32 C33 1.401(8) . ?
C32 H32A 0.9300 . ?
C33 N13 1.392(7) . ?
C33 H33A 0.9300 . ?
C34 C35 1.434(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 N14 1.141(7) . ?
Cd1 O1W 2.314(3) . ?
Cd1 N9 2.337(4) . ?
Cd1 N12 2.337(4) 6_556 ?
Cd1 N11 2.357(4) . ?
Cd1 N10 2.357(4) 6_565 ?
Cd1 N2 2.382(4) . ?
Cd2 N13 2.284(4) 5 ?
Cd2 N13 2.284(4) . ?
Cd2 O2W 2.326(3) 5 ?
Cd2 O2W 2.326(3) . ?
Cd2 N1 2.343(4) . ?
Cd2 N1 2.344(4) 5 ?
N10 Cd1 2.357(4) 6_566 ?
N12 Cd1 2.338(4) 6 ?
O1W H1W1 0.9600 . ?
O1W H1W2 0.9600 . ?
O2W H2W4 0.9600 . ?
O2W H2W6 0.9600 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WB 0.8500 . ?
O4W H4WC 0.8500 . ?
O5W H5WB 0.8501 . ?
O5W H5WC 0.8499 . ?
S3 C31 1.806(6) 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
N1 C1 W1 176.3(4) . . ?
N2 C2 W1 176.4(4) . . ?
N3 C3 W1 175.0(4) . . ?
N4 C4 W1 174.7(4) . . ?
N5 C5 W1 177.9(6) . . ?
N6 C6 W1 175.6(5) . . ?
N7 C7 W1 176.8(4) . . ?
N8 C8 W1 177.1(4) . . ?
N9 C9 C10 121.1(5) . . ?
N9 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 S1 116.8(4) . . ?
C12 C11 S1 123.3(4) . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
N9 C13 C12 120.3(4) . . ?
N9 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C15 C14 N10 120.6(4) . . ?
C15 C14 H14A 119.7 . . ?
N10 C14 H14A 119.7 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C17 119.1(4) . . ?
C15 C16 S1 124.5(4) . . ?
C17 C16 S1 116.4(3) . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
N10 C18 C17 120.4(4) . . ?
N10 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C20 C19 N11 119.2(4) . . ?
C20 C19 H19A 120.4 . . ?
N11 C19 H19A 120.4 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 S2 115.8(4) . . ?
C22 C21 S2 123.4(3) . . ?
C23 C22 C21 118.2(4) . . ?
C23 C22 H22A 120.9 . . ?
C21 C22 H22A 120.9 . . ?
N11 C23 C22 121.4(4) . . ?
N11 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C25 C24 N12 120.2(4) . . ?
C25 C24 H24A 119.9 . . ?
N12 C24 H24A 119.9 . . ?
C24 C25 C26 118.7(4) . . ?
C24 C25 H25A 120.6 . . ?
C26 C25 H25A 120.6 . . ?
C27 C26 C25 122.7(4) . . ?
C27 C26 S2 115.9(4) . . ?
C25 C26 S2 121.2(3) . . ?
C26 C27 C28 118.2(4) . . ?
C26 C27 H27A 120.9 . . ?
C28 C27 H27A 120.9 . . ?
C27 C28 N12 119.6(4) . . ?
C27 C28 H28A 120.2 . . ?
N12 C28 H28A 120.2 . . ?
N13 C29 C30 120.1(5) . . ?
N13 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 120.5(5) . . ?
C30 C31 S3 121.0(4) . . ?
C32 C31 S3 118.4(4) . . ?
C31 C32 C33 118.8(5) . . ?
C31 C32 H32A 120.6 . . ?
C33 C32 H32A 120.6 . . ?
N13 C33 C32 120.3(5) . . ?
N13 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N14 C35 C34 177.3(7) . . ?
O1W Cd1 N9 88.85(12) . . ?
O1W Cd1 N12 92.67(12) . 6_556 ?
N9 Cd1 N12 95.44(13) . 6_556 ?
O1W Cd1 N11 85.35(12) . . ?
N9 Cd1 N11 172.88(13) . . ?
N12 Cd1 N11 88.97(13) 6_556 . ?
O1W Cd1 N10 91.06(12) . 6_565 ?
N9 Cd1 N10 89.72(13) . 6_565 ?
N12 Cd1 N10 173.69(11) 6_556 6_565 ?
N11 Cd1 N10 86.26(13) . 6_565 ?
O1W Cd1 N2 174.66(13) . . ?
N9 Cd1 N2 95.08(14) . . ?
N12 Cd1 N2 90.57(13) 6_556 . ?
N11 Cd1 N2 90.46(14) . . ?
N10 Cd1 N2 85.35(13) 6_565 . ?
N13 Cd2 N13 180.00 5 . ?
N13 Cd2 O2W 91.16(14) 5 5 ?
N13 Cd2 O2W 88.84(14) . 5 ?
N13 Cd2 O2W 88.84(14) 5 . ?
N13 Cd2 O2W 91.16(14) . . ?
O2W Cd2 O2W 180.00 5 . ?
N13 Cd2 N1 89.06(14) 5 . ?
N13 Cd2 N1 90.94(14) . . ?
O2W Cd2 N1 94.47(12) 5 . ?
O2W Cd2 N1 85.54(12) . . ?
N13 Cd2 N1 90.94(14) 5 5 ?
N13 Cd2 N1 89.06(14) . 5 ?
O2W Cd2 N1 85.54(12) 5 5 ?
O2W Cd2 N1 94.46(12) . 5 ?
N1 Cd2 N1 180.00 . 5 ?
C1 N1 Cd2 158.2(4) . . ?
C2 N2 Cd1 145.2(4) . . ?
C13 N9 C9 119.1(4) . . ?
C13 N9 Cd1 122.5(3) . . ?
C9 N9 Cd1 118.3(3) . . ?
C18 N10 C14 120.0(4) . . ?
C18 N10 Cd1 121.8(3) . 6_566 ?
C14 N10 Cd1 118.2(3) . 6_566 ?
C23 N11 C19 119.3(4) . . ?
C23 N11 Cd1 118.6(3) . . ?
C19 N11 Cd1 122.0(3) . . ?
C24 N12 C28 120.5(4) . . ?
C24 N12 Cd1 119.6(3) . 6 ?
C28 N12 Cd1 119.9(3) . 6 ?
C29 N13 C33 119.9(5) . . ?
C29 N13 Cd2 120.5(3) . . ?
C33 N13 Cd2 118.7(3) . . ?
Cd1 O1W H1W1 109.4 . . ?
Cd1 O1W H1W2 109.4 . . ?
H1W1 O1W H1W2 109.5 . . ?
Cd2 O2W H2W4 109.3 . . ?
Cd2 O2W H2W6 109.4 . . ?
H2W4 O2W H2W6 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WB O4W H4WC 109.5 . . ?
H5WB O5W H5WC 109.5 . . ?
C16 S1 C11 103.8(2) . . ?
C21 S2 C26 105.8(2) . . ?
C31 S3 C31 97.8(4) . 2 ?
C8 W1 C2 101.06(17) . . ?
C8 W1 C7 145.13(17) . . ?
C2 W1 C7 82.38(18) . . ?
C8 W1 C5 81.6(2) . . ?
C2 W1 C5 141.9(2) . . ?
C7 W1 C5 117.0(2) . . ?
C8 W1 C4 144.96(16) . . ?
C2 W1 C4 83.65(18) . . ?
C7 W1 C4 69.75(17) . . ?
C5 W1 C4 74.3(2) . . ?
C8 W1 C6 83.0(2) . . ?
C2 W1 C6 146.58(19) . . ?
C7 W1 C6 76.4(2) . . ?
C5 W1 C6 71.5(2) . . ?
C4 W1 C6 112.0(2) . . ?
C8 W1 C1 74.77(18) . . ?
C2 W1 C1 73.42(18) . . ?
C7 W1 C1 73.08(18) . . ?
C5 W1 C1 141.5(2) . . ?
C4 W1 C1 138.38(19) . . ?
C6 W1 C1 75.84(18) . . ?
C8 W1 C3 74.83(17) . . ?
C2 W1 C3 72.29(17) . . ?
C7 W1 C3 137.31(18) . . ?
C5 W1 C3 71.81(19) . . ?
C4 W1 C3 73.69(18) . . ?
C6 W1 C3 139.34(18) . . ?
C1 W1 C3 127.97(16) . . ?

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 C9 C10 C11 1.3(8) . . . . ?
C9 C10 C11 C12 -1.5(7) . . . . ?
C9 C10 C11 S1 -176.6(4) . . . . ?
C10 C11 C12 C13 0.9(7) . . . . ?
S1 C11 C12 C13 175.6(4) . . . . ?
C11 C12 C13 N9 0.0(7) . . . . ?
N10 C14 C15 C16 -0.1(8) . . . . ?
C14 C15 C16 C17 0.2(8) . . . . ?
C14 C15 C16 S1 177.3(4) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
S1 C16 C17 C18 -176.8(4) . . . . ?
C16 C17 C18 N10 -1.3(7) . . . . ?
N11 C19 C20 C21 1.1(7) . . . . ?
C19 C20 C21 C22 -1.0(7) . . . . ?
C19 C20 C21 S2 -178.3(4) . . . . ?
C20 C21 C22 C23 1.3(7) . . . . ?
S2 C21 C22 C23 178.4(4) . . . . ?
C21 C22 C23 N11 -1.7(7) . . . . ?
N12 C24 C25 C26 3.0(7) . . . . ?
C24 C25 C26 C27 -2.7(7) . . . . ?
C24 C25 C26 S2 -178.2(4) . . . . ?
C25 C26 C27 C28 0.5(8) . . . . ?
S2 C26 C27 C28 176.3(4) . . . . ?
C26 C27 C28 N12 1.4(8) . . . . ?
N13 C29 C30 C31 -1.6(9) . . . . ?
C29 C30 C31 C32 -0.7(10) . . . . ?
C29 C30 C31 S3 175.6(5) . . . . ?
C30 C31 C32 C33 0.9(10) . . . . ?
S3 C31 C32 C33 -175.5(5) . . . . ?
C31 C32 C33 N13 1.1(9) . . . . ?
N13 Cd2 N1 C1 -92.5(10) 5 . . . ?
N13 Cd2 N1 C1 87.5(10) . . . . ?
O2W Cd2 N1 C1 176.4(10) 5 . . . ?
O2W Cd2 N1 C1 -3.6(10) . . . . ?
N9 Cd1 N2 C2 -162.6(6) . . . . ?
N12 Cd1 N2 C2 -67.1(6) 6_556 . . . ?
N11 Cd1 N2 C2 21.9(6) . . . . ?
N10 Cd1 N2 C2 108.1(6) 6_565 . . . ?
C12 C13 N9 C9 -0.2(7) . . . . ?
C12 C13 N9 Cd1 176.3(3) . . . . ?
C10 C9 N9 C13 -0.4(8) . . . . ?
C10 C9 N9 Cd1 -177.1(4) . . . . ?
O1W Cd1 N9 C13 -116.7(4) . . . . ?
N12 Cd1 N9 C13 -24.1(4) 6_556 . . . ?
N10 Cd1 N9 C13 152.3(4) 6_565 . . . ?
N2 Cd1 N9 C13 67.0(4) . . . . ?
O1W Cd1 N9 C9 59.8(4) . . . . ?
N12 Cd1 N9 C9 152.4(4) 6_556 . . . ?
N10 Cd1 N9 C9 -31.2(4) 6_565 . . . ?
N2 Cd1 N9 C9 -116.5(4) . . . . ?
C17 C18 N10 C14 1.5(7) . . . . ?
C17 C18 N10 Cd1 179.9(3) . . . 6_566 ?
C15 C14 N10 C18 -0.8(7) . . . . ?
C15 C14 N10 Cd1 -179.2(4) . . . 6_566 ?
C22 C23 N11 C19 1.8(6) . . . . ?
C22 C23 N11 Cd1 -177.2(3) . . . . ?
C20 C19 N11 C23 -1.4(6) . . . . ?
C20 C19 N11 Cd1 177.6(3) . . . . ?
O1W Cd1 N11 C23 -139.3(3) . . . . ?
N12 Cd1 N11 C23 127.9(3) 6_556 . . . ?
N10 Cd1 N11 C23 -47.9(3) 6_565 . . . ?
N2 Cd1 N11 C23 37.4(3) . . . . ?
O1W Cd1 N11 C19 41.7(3) . . . . ?
N12 Cd1 N11 C19 -51.1(3) 6_556 . . . ?
N10 Cd1 N11 C19 133.1(3) 6_565 . . . ?
N2 Cd1 N11 C19 -141.6(3) . . . . ?
C25 C24 N12 C28 -1.2(7) . . . . ?
C25 C24 N12 Cd1 -178.7(3) . . . 6 ?
C27 C28 N12 C24 -1.0(7) . . . . ?
C27 C28 N12 Cd1 176.4(4) . . . 6 ?
C30 C29 N13 C33 3.7(9) . . . . ?
C30 C29 N13 Cd2 -165.4(5) . . . . ?
C32 C33 N13 C29 -3.4(8) . . . . ?
C32 C33 N13 Cd2 165.8(4) . . . . ?
O2W Cd2 N13 C29 -130.7(4) 5 . . . ?
O2W Cd2 N13 C29 49.3(4) . . . . ?
N1 Cd2 N13 C29 -36.3(4) . . . . ?
N1 Cd2 N13 C29 143.7(4) 5 . . . ?
O2W Cd2 N13 C33 60.1(4) 5 . . . ?
O2W Cd2 N13 C33 -119.9(4) . . . . ?
N1 Cd2 N13 C33 154.6(4) . . . . ?
N1 Cd2 N13 C33 -25.4(4) 5 . . . ?
C15 C16 S1 C11 17.2(5) . . . . ?
C17 C16 S1 C11 -165.7(4) . . . . ?
C10 C11 S1 C16 -125.4(4) . . . . ?
C12 C11 S1 C16 59.7(5) . . . . ?
C20 C21 S2 C26 -171.5(4) . . . . ?
C22 C21 S2 C26 11.2(5) . . . . ?
C27 C26 S2 C21 -129.9(4) . . . . ?
C25 C26 S2 C21 46.0(4) . . . . ?
C30 C31 S3 C31 -48.0(4) . . . 2 ?
C32 C31 S3 C31 128.4(6) . . . 2 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.233
_database_code_depnum_ccdc_archive 'CCDC 1001207'
#######################################################################
#
#                 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_1'(yd0842)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H50 Cd3 N28 O2 S5 W2, 3(H2 O)'
_chemical_formula_sum            'C70 H56 Cd3 N28 O5 S5 W2'
_chemical_formula_weight         2234.63

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   38.0659(11)
_cell_length_b                   11.9553(12)
_cell_length_c                   18.9714(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.9361(12)
_cell_angle_gamma                90.00
_cell_volume                     8379.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    340(2)
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.49

_exptl_crystal_description       rod
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4336
_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4485
_exptl_absorpt_correction_T_max  0.4987
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      340(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59039
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16359
_reflns_number_gt                11331
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.052P)²+1.22P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16359
_refine_ls_number_parameters     1020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1004
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.61441(17) 0.2651(6) 0.2786(4) 0.0429(17) Uani 1 1 d . . .
C2 C 0.67104(18) 0.3754(5) 0.2732(4) 0.0440(17) Uani 1 1 d . . .
C3 C 0.65792(16) 0.5721(6) 0.2448(4) 0.0449(18) Uani 1 1 d . . .
C4 C 0.62313(19) 0.4379(6) 0.3527(4) 0.0477(18) Uani 1 1 d . . .
C5 C 0.58701(16) 0.5716(5) 0.2673(4) 0.0410(16) Uani 1 1 d . . .
C6 C 0.59328(18) 0.5248(6) 0.1372(4) 0.0421(16) Uani 1 1 d . . .
C7 C 0.55879(16) 0.3850(5) 0.2114(3) 0.0346(15) Uani 1 1 d . . .
C8 C 0.62538(17) 0.3445(5) 0.1476(3) 0.0402(16) Uani 1 1 d . . .
C9 C 0.83461(17) 0.1448(5) 0.2688(3) 0.0378(15) Uani 1 1 d . . .
C10 C 0.88000(15) 0.2352(5) 0.2026(3) 0.0314(14) Uani 1 1 d . . .
C11 C 0.89412(16) 0.0718(5) 0.3504(3) 0.0330(14) Uani 1 1 d . . .
C12 C 0.93513(16) 0.1093(5) 0.2530(3) 0.0344(14) Uani 1 1 d . . .
C13 C 0.91088(16) -0.0847(5) 0.2539(3) 0.0320(14) Uani 1 1 d . . .
C14 C 0.89723(18) 0.0362(5) 0.1371(4) 0.0448(17) Uani 1 1 d . . .
C15 C 0.84207(16) -0.0731(5) 0.2481(4) 0.0398(16) Uani 1 1 d . . .
C16 C 0.83020(16) 0.0670(5) 0.1416(4) 0.0380(15) Uani 1 1 d . . .
C17 C 0.71607(18) 0.1506(5) 0.1082(4) 0.0431(17) Uani 1 1 d . . .
C18 C 0.69921(16) 0.1322(5) 0.0318(3) 0.0426(17) Uani 1 1 d . . .
H18A H 0.6744 0.1558 0.0216 0.064 Uiso 1 1 calc R . .
H18B H 0.7003 0.0541 0.0207 0.064 Uiso 1 1 calc R . .
H18C H 0.7118 0.1745 0.0026 0.064 Uiso 1 1 calc R . .
C19 C 0.8117(2) 0.3229(6) 0.4330(4) 0.0496(18) Uani 1 1 d . . .
C20 C 0.84942(17) 0.3027(5) 0.4726(4) 0.0506(19) Uani 1 1 d . . .
H20A H 0.8653 0.3189 0.4415 0.076 Uiso 1 1 calc R . .
H20B H 0.8522 0.2259 0.4876 0.076 Uiso 1 1 calc R . .
H20C H 0.8554 0.3503 0.5146 0.076 Uiso 1 1 calc R . .
C21 C 0.50660(16) 0.0568(5) 0.1734(3) 0.0337(15) Uani 1 1 d . . .
H21 H 0.4954 0.0255 0.2072 0.040 Uiso 1 1 calc R . .
C22 C 0.48638(18) 0.0968(5) 0.1120(3) 0.0384(16) Uani 1 1 d . . .
H22 H 0.4613 0.0900 0.1011 0.046 Uiso 1 1 calc R . .
C23 C 0.50359(16) 0.1493(5) 0.0639(3) 0.0354(15) Uani 1 1 d . . .
C24 C 0.54012(16) 0.1510(5) 0.0735(3) 0.0392(16) Uani 1 1 d . . .
H24 H 0.5512 0.1817 0.0393 0.047 Uiso 1 1 calc R . .
C25 C 0.55995(16) 0.1035(5) 0.1383(3) 0.0395(16) Uani 1 1 d . . .
H25 H 0.5851 0.1013 0.1473 0.047 Uiso 1 1 calc R . .
C26 C 0.53093(17) 0.3111(5) -0.1560(4) 0.0455(17) Uani 1 1 d . . .
H26 H 0.5346 0.2856 -0.2001 0.055 Uiso 1 1 calc R . .
C27 C 0.50824(17) 0.2446(5) -0.1217(4) 0.0471(18) Uani 1 1 d . . .
H27 H 0.4974 0.1792 -0.1429 0.057 Uiso 1 1 calc R . .
C28 C 0.50326(17) 0.2821(6) -0.0560(3) 0.0432(17) Uani 1 1 d . . .
C29 C 0.52099(18) 0.3769(5) -0.0272(4) 0.0457(17) Uani 1 1 d . . .
H29 H 0.5193 0.4012 0.0184 0.055 Uiso 1 1 calc R . .
C30 C 0.54164(16) 0.4379(5) -0.0654(3) 0.0374(15) Uani 1 1 d . . .
H30 H 0.5522 0.5043 -0.0452 0.045 Uiso 1 1 calc R . .
C31 C 0.65270(17) -0.0443(5) 0.2342(4) 0.0402(16) Uani 1 1 d . . .
H31 H 0.6628 0.0032 0.2726 0.048 Uiso 1 1 calc R . .
C32 C 0.67367(18) -0.0780(5) 0.1874(4) 0.0464(18) Uani 1 1 d . . .
H32 H 0.6976 -0.0551 0.1950 0.056 Uiso 1 1 calc R . .
C33 C 0.65858(16) -0.1448(5) 0.1305(3) 0.0342(14) Uani 1 1 d . . .
C34 C 0.62229(16) -0.1812(5) 0.1245(3) 0.0368(15) Uani 1 1 d . . .
H34 H 0.6120 -0.2331 0.0890 0.044 Uiso 1 1 calc R . .
C35 C 0.60261(17) -0.1414(5) 0.1695(3) 0.0359(15) Uani 1 1 d . . .
H35 H 0.5781 -0.1584 0.1607 0.043 Uiso 1 1 calc R . .
C36 C 0.63213(17) -0.4476(5) -0.0335(4) 0.0412(16) Uani 1 1 d . . .
H36 H 0.6252 -0.5190 -0.0227 0.049 Uiso 1 1 calc R . .
C37 C 0.65125(17) -0.3782(5) 0.0237(4) 0.0441(17) Uani 1 1 d . . .
H37 H 0.6577 -0.4034 0.0714 0.053 Uiso 1 1 calc R . .
C38 C 0.66016(16) -0.2677(5) 0.0047(3) 0.0377(15) Uani 1 1 d . . .
C39 C 0.65253(17) -0.2365(5) -0.0641(3) 0.0417(16) Uani 1 1 d . . .
H39 H 0.6593 -0.1661 -0.0771 0.050 Uiso 1 1 calc R . .
C40 C 0.63329(17) -0.3147(5) -0.1193(4) 0.0426(16) Uani 1 1 d . . .
H40 H 0.6276 -0.2941 -0.1680 0.051 Uiso 1 1 calc R . .
C41 C 0.74521(17) 0.4994(5) 0.2057(4) 0.0413(16) Uani 1 1 d . . .
H41 H 0.7335 0.5136 0.2425 0.050 Uiso 1 1 calc R . .
C42 C 0.74428(18) 0.5768(5) 0.1526(4) 0.0442(18) Uani 1 1 d . . .
H42 H 0.7330 0.6450 0.1555 0.053 Uiso 1 1 calc R . .
C43 C 0.75977(18) 0.5572(5) 0.0935(4) 0.0440(17) Uani 1 1 d . . .
C44 C 0.77990(17) 0.4605(5) 0.0960(3) 0.0418(17) Uani 1 1 d . . .
H44 H 0.7931 0.4475 0.0614 0.050 Uiso 1 1 calc R . .
C45 C 0.78029(16) 0.3804(5) 0.1525(3) 0.0350(15) Uani 1 1 d . . .
H45 H 0.7925 0.3128 0.1532 0.042 Uiso 1 1 calc R . .
C46 C 0.72201(17) 0.3862(6) -0.1084(4) 0.0459(17) Uani 1 1 d . . .
H46 H 0.7078 0.3229 -0.1080 0.055 Uiso 1 1 calc R . .
C47 C 0.72466(18) 0.4650(5) -0.0554(3) 0.0422(16) Uani 1 1 d . . .
H47 H 0.7113 0.4560 -0.0208 0.051 Uiso 1 1 calc R . .
C48 C 0.74741(18) 0.5611(5) -0.0516(4) 0.0456(17) Uani 1 1 d . . .
C49 C 0.76422(17) 0.5716(5) -0.1094(4) 0.0444(17) Uani 1 1 d . . .
H49 H 0.7791 0.6329 -0.1108 0.053 Uiso 1 1 calc R . .
C50 C 0.75917(18) 0.4926(5) -0.1646(4) 0.0412(16) Uani 1 1 d . . .
H50 H 0.7693 0.5053 -0.2038 0.049 Uiso 1 1 calc R . .
C51 C 0.85003(17) 0.5456(5) 0.2815(4) 0.0439(17) Uani 1 1 d . . .
H51 H 0.8373 0.5161 0.2374 0.053 Uiso 1 1 calc R . .
C52 C 0.83052(17) 0.5773(5) 0.3300(4) 0.0438(18) Uani 1 1 d . . .
H52 H 0.8057 0.5642 0.3195 0.053 Uiso 1 1 calc R . .
C53 C 0.84654(16) 0.6260(5) 0.3910(3) 0.0365(15) Uani 1 1 d . . .
C54 C 0.88503(17) 0.6341(5) 0.4065(3) 0.0429(17) Uani 1 1 d . . .
H54 H 0.8974 0.6621 0.4513 0.052 Uiso 1 1 calc R . .
C55 C 0.90492(16) 0.6012(5) 0.3560(3) 0.0369(15) Uani 1 1 d . . .
H55 H 0.9298 0.6116 0.3658 0.044 Uiso 1 1 calc R . .
C56 C 0.88327(17) 0.9181(5) 0.5475(3) 0.0406(17) Uani 1 1 d . . .
H56 H 0.8955 0.9789 0.5342 0.049 Uiso 1 1 calc R . .
C57 C 0.86408(16) 0.8483(5) 0.4959(3) 0.0403(16) Uani 1 1 d . . .
H57 H 0.8619 0.8642 0.4470 0.048 Uiso 1 1 calc R . .
C58 C 0.84762(16) 0.7531(5) 0.5154(3) 0.0360(15) Uani 1 1 d . . .
C59 C 0.84947(18) 0.7353(5) 0.5872(3) 0.0461(17) Uani 1 1 d . . .
H59 H 0.8378 0.6741 0.6016 0.055 Uiso 1 1 calc R . .
C60 C 0.86855(18) 0.8074(6) 0.6377(4) 0.0514(19) Uani 1 1 d . . .
H60 H 0.8707 0.7939 0.6869 0.062 Uiso 1 1 calc R . .
C61 C 0.94390(17) 0.3404(5) 0.3551(3) 0.0366(15) Uani 1 1 d . . .
H61 H 0.9189 0.3316 0.3428 0.044 Uiso 1 1 calc R . .
C62 C 0.96318(16) 0.2875(5) 0.4166(3) 0.0409(16) Uani 1 1 d . . .
H62 H 0.9519 0.2444 0.4456 0.049 Uiso 1 1 calc R . .
C63 C 1.00082(15) 0.3020(5) 0.4332(3) 0.0332(14) Uani 1 1 d . . .
C64 C 1.01642(16) 0.3651(5) 0.3888(3) 0.0407(16) Uani 1 1 d . . .
H64 H 1.0413 0.3757 0.3995 0.049 Uiso 1 1 calc R . .
C65 C 0.99440(18) 0.4119(5) 0.3285(4) 0.0399(16) Uani 1 1 d . . .
H65 H 1.0051 0.4521 0.2973 0.048 Uiso 1 1 calc R . .
C66 C 0.98433(16) 0.0218(5) 0.6195(3) 0.0387(15) Uani 1 1 d . . .
H66 H 0.9882 -0.0519 0.6350 0.046 Uiso 1 1 calc R . .
C67 C 1.00691(17) 0.0719(5) 0.5774(3) 0.0363(15) Uani 1 1 d . . .
H67 H 1.0244 0.0290 0.5633 0.044 Uiso 1 1 calc R . .
C68 C 1.00281(16) 0.1837(5) 0.5575(3) 0.0365(15) Uani 1 1 d . . .
C69 C 0.97579(16) 0.2433(5) 0.5798(3) 0.0334(14) Uani 1 1 d . . .
H69 H 0.9727 0.3187 0.5676 0.040 Uiso 1 1 calc R . .
C70 C 0.95373(17) 0.1959(5) 0.6187(3) 0.0400(16) Uani 1 1 d . . .
H70 H 0.9365 0.2401 0.6328 0.048 Uiso 1 1 calc R . .
Cd1 Cd 0.581864(12) 0.00410(3) 0.30096(2) 0.03271(11) Uani 1 1 d . . .
Cd2 Cd 0.751558(11) 0.25607(4) 0.27689(2) 0.03512(12) Uani 1 1 d . . .
Cd3 Cd 0.920908(12) 0.49183(3) 0.21084(2) 0.03185(11) Uani 1 1 d . . .
N1 N 0.61263(14) 0.1761(4) 0.2947(3) 0.0421(13) Uani 1 1 d . . .
N2 N 0.69899(14) 0.3362(4) 0.2890(3) 0.0394(13) Uani 1 1 d . . .
N3 N 0.67474(15) 0.6385(4) 0.2385(3) 0.0414(13) Uani 1 1 d . . .
N4 N 0.63103(15) 0.4532(4) 0.4155(3) 0.0444(14) Uani 1 1 d . . .
N5 N 0.57032(14) 0.6503(4) 0.2793(3) 0.0378(13) Uani 1 1 d . . .
N6 N 0.57793(15) 0.5736(4) 0.0886(3) 0.0448(14) Uani 1 1 d . . .
N7 N 0.52923(14) 0.3641(5) 0.1988(3) 0.0431(14) Uani 1 1 d . . .
N8 N 0.63392(14) 0.3001(4) 0.0992(3) 0.0485(15) Uani 1 1 d . . .
N9 N 0.80909(13) 0.1889(4) 0.2795(3) 0.0379(13) Uani 1 1 d . . .
N10 N 0.88221(14) 0.3299(4) 0.1933(3) 0.0396(13) Uani 1 1 d . . .
N11 N 0.90380(14) 0.0755(4) 0.4111(3) 0.0430(14) Uani 1 1 d . . .
N12 N 0.96508(13) 0.1360(4) 0.2625(3) 0.0392(13) Uani 1 1 d . . .
N13 N 0.92854(13) -0.1636(4) 0.2651(3) 0.0415(13) Uani 1 1 d . . .
N14 N 0.90638(14) 0.0212(5) 0.0816(3) 0.0453(14) Uani 1 1 d . . .
N15 N 0.82649(15) -0.1434(5) 0.2711(3) 0.0547(16) Uani 1 1 d . . .
N16 N 0.80556(15) 0.0771(4) 0.0933(3) 0.0525(16) Uani 1 1 d . . .
N17 N 0.72848(14) 0.1718(4) 0.1660(3) 0.0455(14) Uani 1 1 d . . .
N18 N 0.78368(15) 0.3369(5) 0.3919(3) 0.0437(14) Uani 1 1 d . . .
N19 N 0.54359(13) 0.0603(4) 0.1885(3) 0.0363(12) Uani 1 1 d . . .
N20 N 0.54699(14) 0.4053(4) -0.1300(3) 0.0349(12) Uani 1 1 d . . .
N21 N 0.61766(13) -0.0788(4) 0.2258(3) 0.0402(14) Uani 1 1 d . . .
N22 N 0.62408(14) -0.4141(4) -0.1002(3) 0.0389(13) Uani 1 1 d . . .
N23 N 0.76264(14) 0.4045(4) 0.2050(3) 0.0394(13) Uani 1 1 d . . .
N24 N 0.74038(14) 0.3997(4) -0.1632(3) 0.0407(13) Uani 1 1 d . . .
N25 N 0.88652(13) 0.5538(4) 0.2927(3) 0.0357(12) Uani 1 1 d . . .
N26 N 0.88451(15) 0.8993(4) 0.6165(3) 0.0391(13) Uani 1 1 d . . .
N27 N 0.95854(14) 0.4035(4) 0.3117(3) 0.0360(12) Uani 1 1 d . . .
N28 N 0.95633(15) 0.0847(4) 0.6373(3) 0.0423(14) Uani 1 1 d . . .
O1W O 0.54543(11) -0.1460(3) 0.3028(2) 0.0415(11) Uani 1 1 d . . .
H1WB H 0.5239 -0.1237 0.3024 0.062 Uiso 1 1 d R . .
H1WC H 0.5450 -0.1862 0.2659 0.062 Uiso 1 1 d R . .
O2W O 0.96016(10) 0.6436(3) 0.2389(2) 0.0397(11) Uani 1 1 d . . .
H2WB H 0.9555 0.6782 0.2747 0.060 Uiso 1 1 d R . .
H2WC H 0.9822 0.6210 0.2495 0.060 Uiso 1 1 d R . .
S1 S 0.47332(5) 0.20927(15) -0.01341(10) 0.0469(5) Uani 1 1 d . . .
S2 S 0.68706(5) -0.18125(14) 0.07171(9) 0.0430(4) Uani 1 1 d . . .
S3 S 0.75571(4) 0.64905(15) 0.02264(10) 0.0462(4) Uani 1 1 d . . .
S4 S 0.81985(5) 0.66317(14) 0.45175(9) 0.0442(4) Uani 1 1 d . . .
S5 S 1.03155(4) 0.23409(14) 0.50519(9) 0.0432(4) Uani 1 1 d . . .
W1 W 0.616017(6) 0.43396(2) 0.238064(15) 0.03109(8) Uani 1 1 d . . .
W2 W 0.878083(6) 0.063651(19) 0.232141(14) 0.02928(7) Uani 1 1 d . . .
O3W O 0.75103(11) 0.4970(3) 0.4388(2) 0.0448(11) Uani 1 1 d . . .
H3X H 0.7636 0.4528 0.4697 0.054 Uiso 1 1 d R . .
H3Y H 0.7636 0.5172 0.4092 0.054 Uiso 1 1 d R . .
O4W O 0.74324(11) 0.7566(3) 0.2508(2) 0.0464(12) Uani 1 1 d . . .
H4X H 0.7610 0.8022 0.2615 0.056 Uiso 1 1 d R . .
H4Y H 0.7231 0.7918 0.2447 0.056 Uiso 1 1 d R . .
O5W O 0.75036(11) 0.8583(4) 0.0207(2) 0.0464(12) Uani 1 1 d . . .
H5X H 0.7688 0.8283 0.0095 0.056 Uiso 1 1 d R . .
H5Y H 0.7358 0.8823 -0.0173 0.056 Uiso 1 1 d R . .


_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 N1 1.113(7) . ?
C1 W1 2.166(6) . ?
C2 N2 1.135(7) . ?
C2 W1 2.156(6) . ?
C3 N3 1.045(7) . ?
C3 W1 2.278(7) . ?
C4 N4 1.170(8) . ?
C4 W1 2.127(7) . ?
C5 N5 1.188(7) . ?
C5 W1 2.128(6) . ?
C6 N6 1.128(8) . ?
C6 W1 2.189(7) . ?
C7 N7 1.121(7) . ?
C7 W1 2.194(6) . ?
C8 N8 1.174(7) . ?
C8 W1 2.123(6) . ?
C9 N9 1.165(7) . ?
C9 W2 2.172(6) . ?
C10 N10 1.151(7) . ?
C10 W2 2.132(6) . ?
C11 N11 1.122(8) . ?
C11 W2 2.180(6) . ?
C12 N12 1.156(7) . ?
C12 W2 2.181(6) . ?
C13 N13 1.148(7) . ?
C13 W2 2.151(6) . ?
C14 N14 1.200(8) . ?
C14 W2 2.126(7) . ?
C15 N15 1.171(7) . ?
C15 W2 2.201(6) . ?
C16 N16 1.149(8) . ?
C16 W2 2.183(6) . ?
C17 N17 1.114(8) . ?
C17 C18 1.454(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N18 1.171(8) . ?
C19 C20 1.473(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.321(8) . ?
C21 N19 1.368(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.394(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.358(8) . ?
C23 S1 1.783(6) . ?
C24 C25 1.399(8) . ?
C24 H24 0.9300 . ?
C25 N19 1.360(7) . ?
C25 H25 0.9300 . ?
C26 N20 1.320(7) . ?
C26 C27 1.439(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.364(8) . ?
C28 S1 1.776(6) . ?
C29 C30 1.396(8) . ?
C29 H29 0.9300 . ?
C30 N20 1.347(8) . ?
C30 H30 0.9300 . ?
C31 N21 1.368(7) . ?
C31 C32 1.390(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.354(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.426(8) . ?
C33 S2 1.787(6) . ?
C34 C35 1.351(8) . ?
C34 H34 0.9300 . ?
C35 N21 1.316(7) . ?
C35 H35 0.9300 . ?
C36 N22 1.291(8) . ?
C36 C37 1.420(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.431(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.320(8) . ?
C38 S2 1.763(6) . ?
C39 C40 1.462(9) . ?
C39 H39 0.9300 . ?
C40 N22 1.315(8) . ?
C40 H40 0.9300 . ?
C41 N23 1.315(7) . ?
C41 C42 1.362(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.405(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.381(8) . ?
C43 S3 1.715(7) . ?
C44 C45 1.435(8) . ?
C44 H44 0.9300 . ?
C45 N23 1.360(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.364(9) . ?
C46 N24 1.395(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.429(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.402(9) . ?
C48 S3 1.725(7) . ?
C49 C50 1.389(8) . ?
C49 H49 0.9300 . ?
C50 N24 1.324(7) . ?
C50 H50 0.9300 . ?
C51 N25 1.357(7) . ?
C51 C52 1.367(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.308(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.427(8) . ?
C53 S4 1.767(6) . ?
C54 C55 1.412(8) . ?
C54 H54 0.9300 . ?
C55 N25 1.360(7) . ?
C55 H55 0.9300 . ?
C56 N26 1.318(8) . ?
C56 C57 1.358(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.392(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.364(8) . ?
C58 S4 1.766(6) . ?
C59 C60 1.362(9) . ?
C59 H59 0.9300 . ?
C60 N26 1.363(8) . ?
C60 H60 0.9300 . ?
C61 N27 1.333(7) . ?
C61 C62 1.375(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.402(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.367(8) . ?
C63 S5 1.767(6) . ?
C64 C65 1.365(8) . ?
C64 H64 0.9300 . ?
C65 N27 1.329(8) . ?
C65 H65 0.9300 . ?
C66 N28 1.410(7) . ?
C66 C67 1.438(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.387(8) . ?
C67 H67 0.9300 . ?
C68 C69 1.398(8) . ?
C68 S5 1.751(6) . ?
C69 C70 1.367(8) . ?
C69 H69 0.9300 . ?
C70 N28 1.373(7) . ?
C70 H70 0.9300 . ?
Cd1 O1W 2.274(4) . ?
Cd1 N20 2.343(5) 4_566 ?
Cd1 N19 2.372(5) . ?
Cd1 N1 2.384(5) . ?
Cd1 N22 2.410(5) 4_556 ?
Cd1 N21 2.410(5) . ?
Cd2 N24 2.275(5) 4_566 ?
Cd2 N2 2.279(5) . ?
Cd2 N17 2.307(6) . ?
Cd2 N9 2.322(5) . ?
Cd2 N23 2.338(5) . ?
Cd2 N18 2.430(5) . ?
Cd3 O2W 2.329(4) . ?
Cd3 N28 2.347(5) 4_565 ?
Cd3 N27 2.347(5) . ?
Cd3 N26 2.371(5) 4_575 ?
Cd3 N25 2.378(5) . ?
Cd3 N10 2.407(5) . ?
N20 Cd1 2.343(5) 4_565 ?
N22 Cd1 2.410(5) 4 ?
N24 Cd2 2.275(5) 4_565 ?
N26 Cd3 2.371(5) 4_576 ?
N28 Cd3 2.347(5) 4_566 ?
O1W H1WB 0.8611 . ?
O1W H1WC 0.8465 . ?
O2W H2WB 0.8502 . ?
O2W H2WC 0.8582 . ?
O3W H3X 0.8454 . ?
O3W H3Y 0.8576 . ?
O4W H4X 0.8530 . ?
O4W H4Y 0.8575 . ?
O5W H5X 0.8604 . ?
O5W H5Y 0.8450 . ?

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
N1 C1 W1 175.3(7) . . ?
N2 C2 W1 174.2(6) . . ?
N3 C3 W1 170.0(6) . . ?
N4 C4 W1 169.3(6) . . ?
N5 C5 W1 176.0(6) . . ?
N6 C6 W1 171.5(6) . . ?
N7 C7 W1 177.2(6) . . ?
N8 C8 W1 173.2(6) . . ?
N9 C9 W2 171.6(5) . . ?
N10 C10 W2 173.8(5) . . ?
N11 C11 W2 177.2(6) . . ?
N12 C12 W2 177.9(6) . . ?
N13 C13 W2 179.5(6) . . ?
N14 C14 W2 176.9(6) . . ?
N15 C15 W2 166.4(6) . . ?
N16 C16 W2 174.9(6) . . ?
N17 C17 C18 175.5(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N18 C19 C20 169.5(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N19 121.7(6) . . ?
C22 C21 H21 119.1 . . ?
N19 C21 H21 119.1 . . ?
C21 C22 C23 118.3(6) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C24 C23 C22 123.1(6) . . ?
C24 C23 S1 122.8(5) . . ?
C22 C23 S1 114.0(5) . . ?
C23 C24 C25 115.4(6) . . ?
C23 C24 H24 122.3 . . ?
C25 C24 H24 122.3 . . ?
N19 C25 C24 121.9(6) . . ?
N19 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
N20 C26 C27 125.2(6) . . ?
N20 C26 H26 117.4 . . ?
C27 C26 H26 117.4 . . ?
C28 C27 C26 117.2(6) . . ?
C28 C27 H27 121.4 . . ?
C26 C27 H27 121.4 . . ?
C29 C28 C27 118.0(6) . . ?
C29 C28 S1 122.4(5) . . ?
C27 C28 S1 119.6(5) . . ?
C28 C29 C30 120.8(6) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
N20 C30 C29 123.2(6) . . ?
N20 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
N21 C31 C32 122.1(6) . . ?
N21 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C33 C32 C31 118.8(6) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 117.4(6) . . ?
C32 C33 S2 115.9(5) . . ?
C34 C33 S2 126.7(4) . . ?
C35 C34 C33 121.1(6) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
N21 C35 C34 120.9(6) . . ?
N21 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
N22 C36 C37 121.6(6) . . ?
N22 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C38 117.1(6) . . ?
C36 C37 H37 121.4 . . ?
C38 C37 H37 121.4 . . ?
C39 C38 C37 120.1(6) . . ?
C39 C38 S2 119.9(5) . . ?
C37 C38 S2 119.4(5) . . ?
C38 C39 C40 118.7(6) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
N22 C40 C39 120.1(6) . . ?
N22 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
N23 C41 C42 120.1(6) . . ?
N23 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 122.3(6) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
C44 C43 C42 116.6(6) . . ?
C44 C43 S3 120.5(5) . . ?
C42 C43 S3 122.9(5) . . ?
C43 C44 C45 119.3(6) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
N23 C45 C44 119.1(5) . . ?
N23 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C47 C46 N24 120.5(6) . . ?
C47 C46 H46 119.8 . . ?
N24 C46 H46 119.8 . . ?
C46 C47 C48 122.0(6) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C49 C48 C47 114.7(6) . . ?
C49 C48 S3 123.7(5) . . ?
C47 C48 S3 121.4(5) . . ?
C50 C49 C48 121.5(6) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
N24 C50 C49 122.2(6) . . ?
N24 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
N25 C51 C52 125.1(6) . . ?
N25 C51 H51 117.4 . . ?
C52 C51 H51 117.4 . . ?
C53 C52 C51 120.4(6) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 116.7(6) . . ?
C52 C53 S4 118.1(5) . . ?
C54 C53 S4 124.9(5) . . ?
C55 C54 C53 122.3(6) . . ?
C55 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
N25 C55 C54 118.0(5) . . ?
N25 C55 H55 121.0 . . ?
C54 C55 H55 121.0 . . ?
N26 C56 C57 119.7(6) . . ?
N26 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C56 C57 C58 120.6(6) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C59 C58 C57 118.4(6) . . ?
C59 C58 S4 117.8(5) . . ?
C57 C58 S4 123.3(5) . . ?
C60 C59 C58 119.6(6) . . ?
C60 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
C59 C60 N26 120.2(6) . . ?
C59 C60 H60 119.9 . . ?
N26 C60 H60 119.9 . . ?
N27 C61 C62 124.6(6) . . ?
N27 C61 H61 117.7 . . ?
C62 C61 H61 117.7 . . ?
C61 C62 C63 116.2(6) . . ?
C61 C62 H62 121.9 . . ?
C63 C62 H62 121.9 . . ?
C64 C63 C62 120.1(6) . . ?
C64 C63 S5 115.1(4) . . ?
C62 C63 S5 124.6(5) . . ?
C65 C64 C63 118.2(6) . . ?
C65 C64 H64 120.9 . . ?
C63 C64 H64 120.9 . . ?
N27 C65 C64 123.9(6) . . ?
N27 C65 H65 118.0 . . ?
C64 C65 H65 118.0 . . ?
N28 C66 C67 119.9(6) . . ?
N28 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 120.6(6) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C67 C68 C69 116.8(5) . . ?
C67 C68 S5 116.2(5) . . ?
C69 C68 S5 127.0(5) . . ?
C70 C69 C68 122.9(5) . . ?
C70 C69 H69 118.5 . . ?
C68 C69 H69 118.5 . . ?
C69 C70 N28 121.7(6) . . ?
C69 C70 H70 119.2 . . ?
N28 C70 H70 119.2 . . ?
O1W Cd1 N20 85.79(16) . 4_566 ?
O1W Cd1 N19 89.56(15) . . ?
N20 Cd1 N19 93.67(17) 4_566 . ?
O1W Cd1 N1 172.16(16) . . ?
N20 Cd1 N1 88.88(18) 4_566 . ?
N19 Cd1 N1 85.04(17) . . ?
O1W Cd1 N22 86.02(15) . 4_556 ?
N20 Cd1 N22 97.61(18) 4_566 4_556 ?
N19 Cd1 N22 167.55(18) . 4_556 ?
N1 Cd1 N22 100.40(17) . 4_556 ?
O1W Cd1 N21 96.80(16) . . ?
N20 Cd1 N21 176.53(17) 4_566 . ?
N19 Cd1 N21 84.07(17) . . ?
N1 Cd1 N21 88.31(18) . . ?
N22 Cd1 N21 84.90(18) 4_556 . ?
N24 Cd2 N2 91.13(17) 4_566 . ?
N24 Cd2 N17 91.25(19) 4_566 . ?
N2 Cd2 N17 97.16(19) . . ?
N24 Cd2 N9 89.73(17) 4_566 . ?
N2 Cd2 N9 171.72(19) . . ?
N17 Cd2 N9 91.06(18) . . ?
N24 Cd2 N23 174.15(18) 4_566 . ?
N2 Cd2 N23 91.48(17) . . ?
N17 Cd2 N23 83.24(19) . . ?
N9 Cd2 N23 88.45(17) . . ?
N24 Cd2 N18 89.49(19) 4_566 . ?
N2 Cd2 N18 90.38(19) . . ?
N17 Cd2 N18 172.40(18) . . ?
N9 Cd2 N18 81.39(18) . . ?
N23 Cd2 N18 95.72(19) . . ?
O2W Cd3 N28 90.63(15) . 4_565 ?
O2W Cd3 N27 86.10(16) . . ?
N28 Cd3 N27 89.09(18) 4_565 . ?
O2W Cd3 N26 88.35(16) . 4_575 ?
N28 Cd3 N26 94.58(18) 4_565 4_575 ?
N27 Cd3 N26 173.38(18) . 4_575 ?
O2W Cd3 N25 91.81(15) . . ?
N28 Cd3 N25 174.43(18) 4_565 . ?
N27 Cd3 N25 86.08(17) . . ?
N26 Cd3 N25 90.50(18) 4_575 . ?
O2W Cd3 N10 174.74(16) . . ?
N28 Cd3 N10 91.38(17) 4_565 . ?
N27 Cd3 N10 89.07(17) . . ?
N26 Cd3 N10 96.33(17) 4_575 . ?
N25 Cd3 N10 85.77(17) . . ?
C1 N1 Cd1 154.3(5) . . ?
C2 N2 Cd2 159.5(5) . . ?
C9 N9 Cd2 167.0(5) . . ?
C10 N10 Cd3 146.5(5) . . ?
C17 N17 Cd2 167.2(6) . . ?
C19 N18 Cd2 136.2(5) . . ?
C25 N19 C21 119.1(5) . . ?
C25 N19 Cd1 116.9(4) . . ?
C21 N19 Cd1 124.0(4) . . ?
C26 N20 C30 115.5(5) . . ?
C26 N20 Cd1 117.3(4) . 4_565 ?
C30 N20 Cd1 127.2(4) . 4_565 ?
C35 N21 C31 119.2(5) . . ?
C35 N21 Cd1 121.0(4) . . ?
C31 N21 Cd1 118.7(4) . . ?
C36 N22 C40 122.3(6) . . ?
C36 N22 Cd1 125.5(4) . 4 ?
C40 N22 Cd1 111.2(4) . 4 ?
C41 N23 C45 122.0(5) . . ?
C41 N23 Cd2 119.1(4) . . ?
C45 N23 Cd2 117.2(4) . . ?
C50 N24 C46 118.8(6) . . ?
C50 N24 Cd2 120.6(4) . 4_565 ?
C46 N24 Cd2 117.7(4) . 4_565 ?
C51 N25 C55 117.3(5) . . ?
C51 N25 Cd3 125.4(4) . . ?
C55 N25 Cd3 117.3(4) . . ?
C56 N26 C60 121.3(6) . . ?
C56 N26 Cd3 122.1(4) . 4_576 ?
C60 N26 Cd3 116.1(4) . 4_576 ?
C65 N27 C61 116.9(5) . . ?
C65 N27 Cd3 123.5(4) . . ?
C61 N27 Cd3 119.6(4) . . ?
C70 N28 C66 117.8(5) . . ?
C70 N28 Cd3 121.0(4) . 4_566 ?
C66 N28 Cd3 120.7(4) . 4_566 ?
Cd1 O1W H1WB 109.8 . . ?
Cd1 O1W H1WC 108.9 . . ?
H1WB O1W H1WC 110.0 . . ?
Cd3 O2W H2WB 108.4 . . ?
Cd3 O2W H2WC 110.2 . . ?
H2WB O2W H2WC 110.4 . . ?
C28 S1 C23 102.3(3) . . ?
C38 S2 C33 105.0(3) . . ?
C43 S3 C48 102.4(3) . . ?
C58 S4 C53 104.8(3) . . ?
C68 S5 C63 102.0(3) . . ?
C8 W1 C4 146.4(2) . . ?
C8 W1 C5 143.0(2) . . ?
C4 W1 C5 70.3(2) . . ?
C8 W1 C2 75.3(2) . . ?
C4 W1 C2 79.4(3) . . ?
C5 W1 C2 134.2(3) . . ?
C8 W1 C1 80.9(2) . . ?
C4 W1 C1 70.5(3) . . ?
C5 W1 C1 124.6(2) . . ?
C2 W1 C1 72.3(2) . . ?
C8 W1 C6 69.6(2) . . ?
C4 W1 C6 144.0(2) . . ?
C5 W1 C6 73.9(2) . . ?
C2 W1 C6 125.5(2) . . ?
C1 W1 C6 137.2(3) . . ?
C8 W1 C7 91.7(2) . . ?
C4 W1 C7 96.7(2) . . ?
C5 W1 C7 73.6(2) . . ?
C2 W1 C7 145.2(2) . . ?
C1 W1 C7 73.8(2) . . ?
C6 W1 C7 76.7(2) . . ?
C8 W1 C3 99.1(3) . . ?
C4 W1 C3 90.7(3) . . ?
C5 W1 C3 79.9(2) . . ?
C2 W1 C3 66.6(2) . . ?
C1 W1 C3 137.3(2) . . ?
C6 W1 C3 79.2(2) . . ?
C7 W1 C3 148.1(2) . . ?
C14 W2 C10 83.4(2) . . ?
C14 W2 C13 74.6(2) . . ?
C10 W2 C13 142.1(2) . . ?
C14 W2 C9 141.6(2) . . ?
C10 W2 C9 74.4(2) . . ?
C13 W2 C9 139.3(2) . . ?
C14 W2 C11 144.2(2) . . ?
C10 W2 C11 102.0(2) . . ?
C13 W2 C11 80.4(2) . . ?
C9 W2 C11 72.3(2) . . ?
C14 W2 C12 70.3(2) . . ?
C10 W2 C12 73.2(2) . . ?
C13 W2 C12 70.4(2) . . ?
C9 W2 C12 129.2(2) . . ?
C11 W2 C12 77.4(2) . . ?
C14 W2 C16 74.2(2) . . ?
C10 W2 C16 81.4(2) . . ?
C13 W2 C16 120.1(2) . . ?
C9 W2 C16 71.8(2) . . ?
C11 W2 C16 141.5(2) . . ?
C12 W2 C16 138.1(2) . . ?
C14 W2 C15 110.7(3) . . ?
C10 W2 C15 144.3(2) . . ?
C13 W2 C15 73.3(2) . . ?
C9 W2 C15 74.9(2) . . ?
C11 W2 C15 85.5(2) . . ?
C12 W2 C15 141.9(2) . . ?
C16 W2 C15 72.1(2) . . ?
H3X O3W H3Y 108.6 . . ?
H4X O4W H4Y 110.4 . . ?
H5X O5W H5Y 109.8 . . ?

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
N19 C21 C22 C23 -3.7(9) . . . . ?
C21 C22 C23 C24 7.2(10) . . . . ?
C21 C22 C23 S1 -175.3(5) . . . . ?
C22 C23 C24 C25 -4.7(9) . . . . ?
S1 C23 C24 C25 178.0(5) . . . . ?
C23 C24 C25 N19 -1.0(9) . . . . ?
N20 C26 C27 C28 -0.7(11) . . . . ?
C26 C27 C28 C29 -2.1(10) . . . . ?
C26 C27 C28 S1 176.0(5) . . . . ?
C27 C28 C29 C30 4.1(10) . . . . ?
S1 C28 C29 C30 -173.9(5) . . . . ?
C28 C29 C30 N20 -3.5(10) . . . . ?
N21 C31 C32 C33 1.7(10) . . . . ?
C31 C32 C33 C34 -3.1(10) . . . . ?
C31 C32 C33 S2 178.4(5) . . . . ?
C32 C33 C34 C35 6.5(9) . . . . ?
S2 C33 C34 C35 -175.2(5) . . . . ?
C33 C34 C35 N21 -8.5(9) . . . . ?
N22 C36 C37 C38 2.1(10) . . . . ?
C36 C37 C38 C39 -4.0(9) . . . . ?
C36 C37 C38 S2 -174.8(5) . . . . ?
C37 C38 C39 C40 3.1(9) . . . . ?
S2 C38 C39 C40 173.9(5) . . . . ?
C38 C39 C40 N22 -0.3(9) . . . . ?
N23 C41 C42 C43 3.6(11) . . . . ?
C41 C42 C43 C44 -7.5(11) . . . . ?
C41 C42 C43 S3 174.7(6) . . . . ?
C42 C43 C44 C45 7.5(10) . . . . ?
S3 C43 C44 C45 -174.6(5) . . . . ?
C43 C44 C45 N23 -4.0(9) . . . . ?
N24 C46 C47 C48 -3.0(10) . . . . ?
C46 C47 C48 C49 4.8(10) . . . . ?
C46 C47 C48 S3 -170.3(5) . . . . ?
C47 C48 C49 C50 -1.1(10) . . . . ?
S3 C48 C49 C50 173.9(5) . . . . ?
C48 C49 C50 N24 -4.7(10) . . . . ?
N25 C51 C52 C53 4.4(11) . . . . ?
C51 C52 C53 C54 -5.6(10) . . . . ?
C51 C52 C53 S4 -179.2(5) . . . . ?
C52 C53 C54 C55 5.7(10) . . . . ?
S4 C53 C54 C55 178.8(5) . . . . ?
C53 C54 C55 N25 -4.2(10) . . . . ?
N26 C56 C57 C58 -4.1(10) . . . . ?
C56 C57 C58 C59 3.7(10) . . . . ?
C56 C57 C58 S4 175.8(5) . . . . ?
C57 C58 C59 C60 -2.9(10) . . . . ?
S4 C58 C59 C60 -175.4(5) . . . . ?
C58 C59 C60 N26 2.6(10) . . . . ?
N27 C61 C62 C63 -0.3(10) . . . . ?
C61 C62 C63 C64 -0.7(9) . . . . ?
C61 C62 C63 S5 -174.9(5) . . . . ?
C62 C63 C64 C65 -0.4(10) . . . . ?
S5 C63 C64 C65 174.4(5) . . . . ?
C63 C64 C65 N27 2.7(10) . . . . ?
N28 C66 C67 C68 3.7(9) . . . . ?
C66 C67 C68 C69 -0.5(9) . . . . ?
C66 C67 C68 S5 -179.2(5) . . . . ?
C67 C68 C69 C70 -0.8(9) . . . . ?
S5 C68 C69 C70 177.7(5) . . . . ?
C68 C69 C70 N28 -1.2(10) . . . . ?
N20 Cd1 N1 C1 -64.0(13) 4_566 . . . ?
N19 Cd1 N1 C1 29.8(13) . . . . ?
N22 Cd1 N1 C1 -161.5(13) 4_556 . . . ?
N21 Cd1 N1 C1 114.0(13) . . . . ?
N24 Cd2 N2 C2 -120.1(15) 4_566 . . . ?
N17 Cd2 N2 C2 -28.7(15) . . . . ?
N23 Cd2 N2 C2 54.7(15) . . . . ?
N18 Cd2 N2 C2 150.4(15) . . . . ?
N24 Cd2 N9 C9 86(2) 4_566 . . . ?
N17 Cd2 N9 C9 -5(2) . . . . ?
N23 Cd2 N9 C9 -88(2) . . . . ?
N18 Cd2 N9 C9 175(2) . . . . ?
N28 Cd3 N10 C10 64.4(9) 4_565 . . . ?
N27 Cd3 N10 C10 -24.6(9) . . . . ?
N26 Cd3 N10 C10 159.2(9) 4_575 . . . ?
N25 Cd3 N10 C10 -110.8(9) . . . . ?
N24 Cd2 N17 C17 154(2) 4_566 . . . ?
N2 Cd2 N17 C17 62(2) . . . . ?
N9 Cd2 N17 C17 -116(2) . . . . ?
N23 Cd2 N17 C17 -28(2) . . . . ?
C20 C19 N18 Cd2 39(4) . . . . ?
N24 Cd2 N18 C19 73.8(8) 4_566 . . . ?
N2 Cd2 N18 C19 164.9(8) . . . . ?
N9 Cd2 N18 C19 -16.0(7) . . . . ?
N23 Cd2 N18 C19 -103.6(8) . . . . ?
C24 C25 N19 C21 4.2(9) . . . . ?
C24 C25 N19 Cd1 -172.6(5) . . . . ?
C22 C21 N19 C25 -1.7(9) . . . . ?
C22 C21 N19 Cd1 174.9(4) . . . . ?
O1W Cd1 N19 C25 -141.5(4) . . . . ?
N20 Cd1 N19 C25 132.8(4) 4_566 . . . ?
N1 Cd1 N19 C25 44.2(4) . . . . ?
N22 Cd1 N19 C25 -72.4(9) 4_556 . . . ?
N21 Cd1 N19 C25 -44.6(4) . . . . ?
O1W Cd1 N19 C21 41.9(4) . . . . ?
N20 Cd1 N19 C21 -43.8(5) 4_566 . . . ?
N1 Cd1 N19 C21 -132.4(5) . . . . ?
N22 Cd1 N19 C21 111.0(8) 4_556 . . . ?
N21 Cd1 N19 C21 138.8(5) . . . . ?
C27 C26 N20 C30 1.4(10) . . . . ?
C27 C26 N20 Cd1 -179.4(5) . . . 4_565 ?
C29 C30 N20 C26 0.7(9) . . . . ?
C29 C30 N20 Cd1 -178.5(5) . . . 4_565 ?
C34 C35 N21 C31 6.8(9) . . . . ?
C34 C35 N21 Cd1 175.3(4) . . . . ?
C32 C31 N21 C35 -3.4(10) . . . . ?
C32 C31 N21 Cd1 -172.2(5) . . . . ?
O1W Cd1 N21 C35 40.6(5) . . . . ?
N19 Cd1 N21 C35 -48.2(5) . . . . ?
N1 Cd1 N21 C35 -133.4(5) . . . . ?
N22 Cd1 N21 C35 126.0(5) 4_556 . . . ?
O1W Cd1 N21 C31 -150.8(5) . . . . ?
N19 Cd1 N21 C31 120.3(5) . . . . ?
N1 Cd1 N21 C31 35.1(5) . . . . ?
N22 Cd1 N21 C31 -65.5(5) 4_556 . . . ?
C37 C36 N22 C40 0.6(10) . . . . ?
C37 C36 N22 Cd1 -166.6(4) . . . 4 ?
C39 C40 N22 C36 -1.6(10) . . . . ?
C39 C40 N22 Cd1 167.3(4) . . . 4 ?
C42 C41 N23 C45 0.4(10) . . . . ?
C42 C41 N23 Cd2 -164.1(5) . . . . ?
C44 C45 N23 C41 -0.1(9) . . . . ?
C44 C45 N23 Cd2 164.7(4) . . . . ?
N2 Cd2 N23 C41 17.5(5) . . . . ?
N17 Cd2 N23 C41 114.6(5) . . . . ?
N9 Cd2 N23 C41 -154.2(5) . . . . ?
N18 Cd2 N23 C41 -73.0(5) . . . . ?
N2 Cd2 N23 C45 -147.7(5) . . . . ?
N17 Cd2 N23 C45 -50.7(5) . . . . ?
N9 Cd2 N23 C45 40.6(5) . . . . ?
N18 Cd2 N23 C45 121.8(5) . . . . ?
C49 C50 N24 C46 6.7(10) . . . . ?
C49 C50 N24 Cd2 -153.8(5) . . . 4_565 ?
C47 C46 N24 C50 -2.8(10) . . . . ?
C47 C46 N24 Cd2 158.3(5) . . . 4_565 ?
C52 C51 N25 C55 -2.6(10) . . . . ?
C52 C51 N25 Cd3 177.3(5) . . . . ?
C54 C55 N25 C51 2.5(9) . . . . ?
C54 C55 N25 Cd3 -177.4(5) . . . . ?
O2W Cd3 N25 C51 142.9(5) . . . . ?
N27 Cd3 N25 C51 -131.2(5) . . . . ?
N26 Cd3 N25 C51 54.5(5) 4_575 . . . ?
N10 Cd3 N25 C51 -41.8(5) . . . . ?
O2W Cd3 N25 C55 -37.2(5) . . . . ?
N27 Cd3 N25 C55 48.7(5) . . . . ?
N26 Cd3 N25 C55 -125.6(5) 4_575 . . . ?
N10 Cd3 N25 C55 138.1(5) . . . . ?
C57 C56 N26 C60 3.7(10) . . . . ?
C57 C56 N26 Cd3 175.2(5) . . . 4_576 ?
C59 C60 N26 C56 -3.0(10) . . . . ?
C59 C60 N26 Cd3 -174.9(5) . . . 4_576 ?
C64 C65 N27 C61 -3.6(9) . . . . ?
C64 C65 N27 Cd3 176.9(5) . . . . ?
C62 C61 N27 C65 2.4(9) . . . . ?
C62 C61 N27 Cd3 -178.1(5) . . . . ?
O2W Cd3 N27 C65 -39.5(5) . . . . ?
N28 Cd3 N27 C65 51.1(5) 4_565 . . . ?
N25 Cd3 N27 C65 -131.6(5) . . . . ?
N10 Cd3 N27 C65 142.5(5) . . . . ?
O2W Cd3 N27 C61 140.9(4) . . . . ?
N28 Cd3 N27 C61 -128.4(4) 4_565 . . . ?
N25 Cd3 N27 C61 48.8(4) . . . . ?
N10 Cd3 N27 C61 -37.0(4) . . . . ?
C69 C70 N28 C66 4.4(9) . . . . ?
C69 C70 N28 Cd3 175.7(5) . . . 4_566 ?
C67 C66 N28 C70 -5.6(9) . . . . ?
C67 C66 N28 Cd3 -176.9(4) . . . 4_566 ?
C29 C28 S1 C23 -71.0(6) . . . . ?
C27 C28 S1 C23 111.0(6) . . . . ?
C24 C23 S1 C28 -9.3(6) . . . . ?
C22 C23 S1 C28 173.1(5) . . . . ?
C39 C38 S2 C33 118.3(6) . . . . ?
C37 C38 S2 C33 -70.8(6) . . . . ?
C32 C33 S2 C38 179.7(5) . . . . ?
C34 C33 S2 C38 1.4(6) . . . . ?
C44 C43 S3 C48 44.5(6) . . . . ?
C42 C43 S3 C48 -137.7(6) . . . . ?
C49 C48 S3 C43 -135.6(6) . . . . ?
C47 C48 S3 C43 39.1(6) . . . . ?
C59 C58 S4 C53 -133.9(5) . . . . ?
C57 C58 S4 C53 54.0(6) . . . . ?
C52 C53 S4 C58 -166.9(5) . . . . ?
C54 C53 S4 C58 20.1(6) . . . . ?
C67 C68 S5 C63 130.6(5) . . . . ?
C69 C68 S5 C63 -47.9(6) . . . . ?
C64 C63 S5 C68 170.3(5) . . . . ?
C62 C63 S5 C68 -15.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.169
_database_code_depnum_ccdc_archive 'CCDC 1001208'
#######################################################################
#
#                 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_2(yd064)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H48 Cd3 N26 O4 S5 W2, 4(H2 O)'
_chemical_formula_sum            'C66 H56 Cd3 N26 O8 S5 W2'
_chemical_formula_weight         2206.57

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   37.855(5)
_cell_length_b                   11.8053(15)
_cell_length_c                   18.885(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.534(2)
_cell_angle_gamma                90.00
_cell_volume                     8169.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4280
_exptl_absorpt_coefficient_mu    3.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5195
_exptl_absorpt_correction_T_max  0.7044
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29852
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         25.60
_reflns_number_total             7656
_reflns_number_gt                6473
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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. 
;


# start Validation Reply Form

_vrf_PLAT971_I                   
;
PROBLEM: Check Calcd Residual Density  1.02A From      C6       3.93 eA-3  
RESPONSE: The large residual peak around the W1 atom can be resonably ascribed 
to the tail effect of heavy atoms.
;
# end Validation Reply Form


_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)+(0.0376P)²+103.7522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000049(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7656
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
W1 W 0.129269(6) 0.184521(19) 0.140388(13) 0.01008(9) Uani 1 1 d . . .
Cd1 Cd 0.169690(12) -0.24612(4) 0.21271(2) 0.01106(11) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.0000 0.0000 0.01316(15) Uani 1 2 d S . .
S1 S 0.28247(4) 0.00888(15) 0.02200(9) 0.0206(4) Uani 1 1 d . . .
S2 S 0.06681(4) -0.60495(14) 0.36956(9) 0.0199(4) Uani 1 1 d . . .
S3 S 0.0000 0.41260(19) -0.2500 0.0185(5) Uani 1 2 d S . .
O1 O 0.20976(12) -0.3960(4) 0.2291(3) 0.0237(11) Uani 1 1 d . . .
H1WA H 0.2086 -0.4595 0.2074 0.014(18) Uiso 1 1 d R . .
H1WB H 0.2322 -0.3891 0.2508 0.05(3) Uiso 1 1 d R . .
O2 O -0.00797(12) 0.1228(4) 0.0897(2) 0.0213(10) Uani 1 1 d . . .
H2WA H -0.0257 0.1129 0.1092 0.032 Uiso 1 1 d R . .
H2WB H 0.0096 0.1430 0.1251 0.032 Uiso 1 1 d R . .
O3 O 0.12641(15) 0.0683(5) 0.4226(3) 0.0447(15) Uani 1 1 d . . .
H3WA H 0.1336 0.1049 0.3920 0.067 Uiso 1 1 d R . .
H3WB H 0.1367 0.0094 0.4392 0.067 Uiso 1 1 d R . .
O4 O -0.05533(15) 0.0447(5) 0.1601(3) 0.0433(15) Uani 1 1 d . . .
H4WB H -0.0752 0.0721 0.1402 0.065 Uiso 1 1 d R . .
H4WA H -0.0535 0.0710 0.2010 0.065 Uiso 1 1 d R . .
N1 N 0.13223(14) -0.0827(4) 0.1968(3) 0.0150(11) Uani 1 1 d . . .
N2 N 0.06172(14) 0.0476(5) 0.0260(3) 0.0173(12) Uani 1 1 d . . .
N3 N 0.05620(15) 0.1793(5) 0.2063(3) 0.0216(13) Uani 1 1 d . . .
N4 N 0.07798(16) 0.3913(5) 0.0486(3) 0.0258(14) Uani 1 1 d . . .
N5 N 0.18017(15) 0.4149(5) 0.1562(3) 0.0226(13) Uani 1 1 d . . .
N6 N 0.15608(15) 0.1644(5) -0.0134(3) 0.0220(13) Uani 1 1 d . . .
N7 N 0.21627(14) 0.1094(4) 0.1967(3) 0.0153(11) Uani 1 1 d . . .
N8 N 0.15512(16) 0.2183(5) 0.3205(3) 0.0265(14) Uani 1 1 d . . .
N9 N 0.20840(14) -0.1618(4) 0.1479(3) 0.0148(11) Uani 1 1 d . . .
N10 N 0.20560(14) 0.1656(4) -0.1789(3) 0.0141(11) Uani 1 1 d . . .
N11 N 0.13158(14) -0.3561(4) 0.2663(3) 0.0153(11) Uani 1 1 d . . .
N12 N 0.13467(14) -0.6993(4) 0.5967(3) 0.0140(11) Uani 1 1 d . . .
N13 N -0.01091(14) 0.1512(4) -0.0791(3) 0.0145(11) Uani 1 1 d . . .
C1 C 0.13022(16) 0.0104(5) 0.1774(3) 0.0134(13) Uani 1 1 d . . .
C2 C 0.08634(17) 0.0962(5) 0.0636(3) 0.0129(13) Uani 1 1 d . . .
C3 C 0.08193(16) 0.1837(5) 0.1843(3) 0.0139(13) Uani 1 1 d . . .
C4 C 0.09490(17) 0.3203(6) 0.0794(4) 0.0177(14) Uani 1 1 d . . .
C5 C 0.16183(16) 0.3356(5) 0.1502(3) 0.0125(13) Uani 1 1 d . . .
C6 C 0.14787(16) 0.1729(5) 0.0419(3) 0.0123(13) Uani 1 1 d . . .
C7 C 0.18668(16) 0.1328(5) 0.1751(3) 0.0119(12) Uani 1 1 d . . .
C8 C 0.14610(17) 0.2110(5) 0.2578(4) 0.0164(14) Uani 1 1 d . . .
C9 C 0.19409(17) -0.1027(5) 0.0874(3) 0.0175(14) Uani 1 1 d . . .
H9 H 0.1682 -0.0977 0.0717 0.021 Uiso 1 1 calc R . .
C10 C 0.21438(17) -0.0479(5) 0.0458(3) 0.0157(13) Uani 1 1 d . . .
H10 H 0.2027 -0.0052 0.0037 0.019 Uiso 1 1 calc R . .
C11 C 0.25226(16) -0.0570(5) 0.0671(3) 0.0140(13) Uani 1 1 d . . .
C12 C 0.26779(18) -0.1186(6) 0.1307(4) 0.0197(14) Uani 1 1 d . . .
H12 H 0.2935 -0.1268 0.1472 0.024 Uiso 1 1 calc R . .
C14 C 0.25279(16) 0.0665(6) -0.0581(3) 0.0153(13) Uani 1 1 d . . .
C15 C 0.22777(18) 0.0011(5) -0.1070(3) 0.0179(14) Uani 1 1 d . . .
H15 H 0.2264 -0.0783 -0.1001 0.022 Uiso 1 1 calc R . .
C16 C 0.20487(18) 0.0541(5) -0.1662(3) 0.0173(14) Uani 1 1 d . . .
H16 H 0.1876 0.0090 -0.1997 0.021 Uiso 1 1 calc R . .
C17 C 0.23085(17) 0.2270(5) -0.1328(3) 0.0164(13) Uani 1 1 d . . .
H17 H 0.2322 0.3059 -0.1418 0.020 Uiso 1 1 calc R . .
C18 C 0.25515(17) 0.1811(6) -0.0725(3) 0.0179(14) Uani 1 1 d . . .
H18 H 0.2731 0.2271 -0.0414 0.021 Uiso 1 1 calc R . .
C19 C 0.12828(17) -0.3384(5) 0.3347(4) 0.0176(14) Uani 1 1 d . . .
H19 H 0.1397 -0.2736 0.3604 0.021 Uiso 1 1 calc R . .
C20 C 0.10907(18) -0.4100(5) 0.3694(4) 0.0193(14) Uani 1 1 d . . .
H20 H 0.1070 -0.3937 0.4175 0.023 Uiso 1 1 calc R . .
C21 C 0.09272(16) -0.5067(5) 0.3326(3) 0.0140(13) Uani 1 1 d . . .
C22 C 0.09560(17) -0.5242(5) 0.2619(4) 0.0173(14) Uani 1 1 d . . .
H22 H 0.0843 -0.5877 0.2346 0.021 Uiso 1 1 calc R . .
C23 C 0.11527(18) -0.4473(5) 0.2316(4) 0.0167(14) Uani 1 1 d . . .
H23 H 0.1172 -0.4606 0.1831 0.020 Uiso 1 1 calc R . .
C24 C 0.09475(17) -0.6386(5) 0.4568(3) 0.0146(13) Uani 1 1 d . . .
C25 C 0.13201(17) -0.6166(6) 0.4799(4) 0.0196(14) Uani 1 1 d . . .
H25 H 0.1445 -0.5812 0.4481 0.024 Uiso 1 1 calc R . .
C26 C 0.15025(17) -0.6471(5) 0.5494(3) 0.0154(13) Uani 1 1 d . . .
H26 H 0.1755 -0.6301 0.5651 0.018 Uiso 1 1 calc R . .
C27 C 0.09935(17) -0.7227(6) 0.5731(4) 0.0197(15) Uani 1 1 d . . .
H27 H 0.0879 -0.7614 0.6055 0.024 Uiso 1 1 calc R . .
C28 C 0.07805(17) -0.6946(5) 0.5046(3) 0.0161(13) Uani 1 1 d . . .
H28 H 0.0528 -0.7128 0.4906 0.019 Uiso 1 1 calc R . .
C29 C 0.00735(17) 0.2481(5) -0.0604(4) 0.0176(14) Uani 1 1 d . . .
H29 H 0.0189 0.2604 -0.0102 0.021 Uiso 1 1 calc R . .
C30 C 0.01042(17) 0.3315(5) -0.1099(3) 0.0156(13) Uani 1 1 d . . .
H30 H 0.0238 0.3989 -0.0942 0.019 Uiso 1 1 calc R . .
C31 C -0.00671(16) 0.3140(5) -0.1836(3) 0.0147(13) Uani 1 1 d . . .
C32 C -0.02806(17) 0.2181(6) -0.2032(4) 0.0178(14) Uani 1 1 d . . .
H32 H -0.0418 0.2074 -0.2523 0.021 Uiso 1 1 calc R . .
C33 C -0.02904(16) 0.1382(5) -0.1502(3) 0.0156(13) Uani 1 1 d . . .
H33 H -0.0430 0.0714 -0.1642 0.019 Uiso 1 1 calc R . .
C13 C 0.24506(17) -0.1670(5) 0.1685(4) 0.0158(13) Uiso 1 1 d . . .
H13 H 0.2560 -0.2068 0.2122 0.019 Uiso 1 1 calc R . .


_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
W1 C5 2.149(6) . ?
W1 C6 2.151(6) . ?
W1 C3 2.155(6) . ?
W1 C2 2.156(6) . ?
W1 C1 2.168(6) . ?
W1 C8 2.171(6) . ?
W1 C7 2.193(6) . ?
W1 C4 2.199(7) . ?
Cd1 O1 2.301(4) . ?
Cd1 N12 2.349(5) 6_545 ?
Cd1 N11 2.351(5) . ?
Cd1 N9 2.353(5) . ?
Cd1 N10 2.355(5) 6_556 ?
Cd1 N1 2.369(5) . ?
Cd2 N13 2.298(5) 5 ?
Cd2 N13 2.298(5) . ?
Cd2 O2 2.307(4) 5 ?
Cd2 O2 2.307(4) . ?
Cd2 N2 2.332(5) . ?
Cd2 N2 2.332(5) 5 ?
S1 C11 1.768(6) . ?
S1 C14 1.777(6) . ?
S2 C24 1.766(6) . ?
S2 C21 1.771(6) . ?
S3 C31 1.775(6) 2_554 ?
S3 C31 1.775(6) . ?
N1 C1 1.155(8) . ?
N2 C2 1.170(8) . ?
N3 C3 1.152(8) . ?
N4 C4 1.124(8) . ?
N5 C5 1.154(8) . ?
N6 C6 1.167(8) . ?
N7 C7 1.126(8) . ?
N8 C8 1.149(8) . ?
N9 C9 1.331(8) . ?
N9 C13 1.346(8) . ?
N10 C17 1.334(8) . ?
N10 C16 1.339(8) . ?
N10 Cd1 2.355(5) 6 ?
N11 C23 1.329(8) . ?
N11 C19 1.344(8) . ?
N12 C27 1.328(8) . ?
N12 C26 1.337(8) . ?
N12 Cd1 2.349(5) 6_546 ?
N13 C29 1.338(8) . ?
N13 C33 1.353(8) . ?
C9 C10 1.390(9) . ?
C10 C11 1.393(8) . ?
C11 C12 1.401(9) . ?
C12 C13 1.373(9) . ?
C14 C15 1.381(9) . ?
C14 C18 1.387(9) . ?
C15 C16 1.380(9) . ?
C17 C18 1.383(9) . ?
C19 C20 1.383(9) . ?
C20 C21 1.398(9) . ?
C21 C22 1.383(9) . ?
C22 C23 1.385(9) . ?
C24 C28 1.392(9) . ?
C24 C25 1.392(9) . ?
C25 C26 1.369(9) . ?
C27 C28 1.382(9) . ?
C29 C30 1.383(9) . ?
C30 C31 1.396(9) . ?
C31 C32 1.386(9) . ?
C32 C33 1.383(9) . ?

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
C5 W1 C6 79.8(2) . . ?
C5 W1 C3 119.0(2) . . ?
C6 W1 C3 144.7(2) . . ?
C5 W1 C2 141.1(2) . . ?
C6 W1 C2 75.1(2) . . ?
C3 W1 C2 72.4(2) . . ?
C5 W1 C1 142.7(2) . . ?
C6 W1 C1 103.6(2) . . ?
C3 W1 C1 79.6(2) . . ?
C2 W1 C1 73.0(2) . . ?
C5 W1 C8 77.1(2) . . ?
C6 W1 C8 144.7(2) . . ?
C3 W1 C8 70.5(2) . . ?
C2 W1 C8 137.3(2) . . ?
C1 W1 C8 80.2(2) . . ?
C5 W1 C7 72.6(2) . . ?
C6 W1 C7 74.1(2) . . ?
C3 W1 C7 137.8(2) . . ?
C2 W1 C7 126.1(2) . . ?
C1 W1 C7 72.8(2) . . ?
C8 W1 C7 73.7(2) . . ?
C5 W1 C4 72.0(2) . . ?
C6 W1 C4 82.7(2) . . ?
C3 W1 C4 76.4(2) . . ?
C2 W1 C4 75.7(2) . . ?
C1 W1 C4 145.0(2) . . ?
C8 W1 C4 114.4(2) . . ?
C7 W1 C4 140.4(2) . . ?
O1 Cd1 N12 96.49(17) . 6_545 ?
O1 Cd1 N11 88.42(17) . . ?
N12 Cd1 N11 89.23(18) 6_545 . ?
O1 Cd1 N9 85.39(17) . . ?
N12 Cd1 N9 84.83(18) 6_545 . ?
N11 Cd1 N9 170.88(18) . . ?
O1 Cd1 N10 88.65(17) . 6_556 ?
N12 Cd1 N10 171.61(17) 6_545 6_556 ?
N11 Cd1 N10 97.55(18) . 6_556 ?
N9 Cd1 N10 89.00(17) . 6_556 ?
O1 Cd1 N1 175.72(17) . . ?
N12 Cd1 N1 85.71(17) 6_545 . ?
N11 Cd1 N1 95.30(18) . . ?
N9 Cd1 N1 91.16(18) . . ?
N10 Cd1 N1 88.74(17) 6_556 . ?
N13 Cd2 N13 180.00 5 . ?
N13 Cd2 O2 87.36(17) 5 5 ?
N13 Cd2 O2 92.64(17) . 5 ?
N13 Cd2 O2 92.64(17) 5 . ?
N13 Cd2 O2 87.36(17) . . ?
O2 Cd2 O2 180.00 5 . ?
N13 Cd2 N2 92.49(18) 5 . ?
N13 Cd2 N2 87.51(18) . . ?
O2 Cd2 N2 89.85(17) 5 . ?
O2 Cd2 N2 90.15(17) . . ?
N13 Cd2 N2 87.51(18) 5 5 ?
N13 Cd2 N2 92.49(18) . 5 ?
O2 Cd2 N2 90.15(17) 5 5 ?
O2 Cd2 N2 89.85(17) . 5 ?
N2 Cd2 N2 180.00 . 5 ?
C11 S1 C14 103.3(3) . . ?
C24 S2 C21 104.7(3) . . ?
C31 S3 C31 98.0(4) 2_554 . ?
C1 N1 Cd1 143.6(5) . . ?
C2 N2 Cd2 148.1(5) . . ?
C9 N9 C13 116.1(5) . . ?
C9 N9 Cd1 119.7(4) . . ?
C13 N9 Cd1 124.2(4) . . ?
C17 N10 C16 117.4(6) . . ?
C17 N10 Cd1 120.7(4) . 6 ?
C16 N10 Cd1 121.3(4) . 6 ?
C23 N11 C19 117.1(5) . . ?
C23 N11 Cd1 119.6(4) . . ?
C19 N11 Cd1 122.9(4) . . ?
C27 N12 C26 116.6(5) . . ?
C27 N12 Cd1 122.7(4) . 6_546 ?
C26 N12 Cd1 120.6(4) . 6_546 ?
C29 N13 C33 117.3(5) . . ?
C29 N13 Cd2 119.7(4) . . ?
C33 N13 Cd2 121.3(4) . . ?
N1 C1 W1 177.1(5) . . ?
N2 C2 W1 175.0(5) . . ?
N3 C3 W1 177.2(5) . . ?
N4 C4 W1 178.5(6) . . ?
N5 C5 W1 178.1(6) . . ?
N6 C6 W1 176.3(6) . . ?
N7 C7 W1 176.0(5) . . ?
N8 C8 W1 176.1(6) . . ?
N9 C9 C10 124.5(6) . . ?
C9 C10 C11 118.4(6) . . ?
C10 C11 C12 117.9(6) . . ?
C10 C11 S1 124.7(5) . . ?
C12 C11 S1 117.3(5) . . ?
C13 C12 C11 118.6(6) . . ?
C15 C14 C18 118.7(6) . . ?
C15 C14 S1 122.5(5) . . ?
C18 C14 S1 118.8(5) . . ?
C16 C15 C14 118.3(6) . . ?
N10 C16 C15 123.6(6) . . ?
N10 C17 C18 123.0(6) . . ?
C17 C18 C14 118.8(6) . . ?
N11 C19 C20 123.2(6) . . ?
C19 C20 C21 118.9(6) . . ?
C22 C21 C20 118.0(6) . . ?
C22 C21 S2 117.9(5) . . ?
C20 C21 S2 124.0(5) . . ?
C21 C22 C23 118.9(6) . . ?
N11 C23 C22 123.9(6) . . ?
C28 C24 C25 118.3(6) . . ?
C28 C24 S2 116.7(5) . . ?
C25 C24 S2 125.0(5) . . ?
C26 C25 C24 118.6(6) . . ?
N12 C26 C25 124.1(6) . . ?
N12 C27 C28 124.5(6) . . ?
C27 C28 C24 117.9(6) . . ?
N13 C29 C30 123.7(6) . . ?
C29 C30 C31 118.2(6) . . ?
C32 C31 C30 118.8(6) . . ?
C32 C31 S3 121.6(5) . . ?
C30 C31 S3 119.6(5) . . ?
C33 C32 C31 118.9(6) . . ?
N13 C33 C32 122.8(6) . . ?
N9 C13 C12 124.5(6) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.60
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         4.259
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.173
_database_code_depnum_ccdc_archive 'CCDC 1001209'
#######################################################################
#
#                 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_3(yd084)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H48 Cd3 N26 O4 S5 W2, 2(C2 H6 O)'
_chemical_formula_sum            'C70 H60 Cd3 N26 O6 S5 W2'
_chemical_formula_weight         2226.64

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   37.571(5)
_cell_length_b                   11.9361(15)
_cell_length_c                   19.196(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.686(2)
_cell_angle_gamma                90.00
_cell_volume                     8327.4(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4328
_exptl_absorpt_coefficient_mu    3.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5252
_exptl_absorpt_correction_T_max  0.7564
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30888
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         25.60
_reflns_number_total             7815
_reflns_number_gt                6710
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0346P)²+5.2452P] 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         7815
_refine_ls_number_parameters     520
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_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
W1 W 0.628148(4) 0.689153(10) 0.146745(8) 0.02661(6) Uani 1 1 d . . .
Cd1 Cd 0.5000 0.5000 0.0000 0.03420(10) Uani 1 2 d S . .
S1 S 0.5000 0.09627(12) 0.2500 0.0489(4) Uani 1 2 d S . .
O1 O 0.48965(9) 0.6173(3) 0.09012(17) 0.0651(10) Uani 1 1 d D . .
N1 N 0.56113(9) 0.5537(3) 0.03235(18) 0.0389(8) Uani 1 1 d . . .
C1 C 0.58524(10) 0.6018(3) 0.06868(19) 0.0299(8) Uani 1 1 d . . .
H1A H 0.5079(6) 0.644(3) 0.1169(16) 0.045 Uiso 1 1 d D . .
H1B H 0.4708(6) 0.615(4) 0.1055(18) 0.045 Uiso 1 1 d D . .
Cd2 Cd 0.669393(7) 0.258373(19) 0.212150(13) 0.02747(7) Uani 1 1 d . . .
S2 S 0.56794(3) -0.09145(9) 0.37559(6) 0.0459(3) Uani 1 1 d . . .
O2 O 0.70979(8) 0.1107(2) 0.22327(19) 0.0529(8) Uani 1 1 d D . .
N2 N 0.63137(9) 0.4217(2) 0.19562(17) 0.0366(7) Uani 1 1 d . . .
C2 C 0.62970(9) 0.5149(3) 0.17944(19) 0.0283(8) Uani 1 1 d . . .
H2A H 0.7000(8) 0.0525(17) 0.2061(19) 0.043 Uiso 1 1 d D . .
H2B H 0.7317(4) 0.107(3) 0.244(2) 0.043 Uiso 1 1 d D . .
S3 S 0.78069(3) 0.51373(11) 0.02168(6) 0.0560(3) Uani 1 1 d . . .
O3 O 0.44995(17) 0.5292(7) 0.1657(4) 0.195(4) Uani 1 1 d D . .
H3C H 0.4508 0.5746 0.1990 0.292 Uiso 1 1 d R . .
N3 N 0.71581(9) 0.6158(3) 0.20219(19) 0.0451(9) Uani 1 1 d . . .
C3 C 0.68571(11) 0.6395(3) 0.1808(2) 0.0344(9) Uani 1 1 d . . .
N4 N 0.65611(11) 0.6851(3) -0.0037(2) 0.0557(10) Uani 1 1 d . . .
C4 C 0.64633(11) 0.6851(3) 0.0481(2) 0.0383(10) Uani 1 1 d . . .
N5 N 0.67872(11) 0.9179(3) 0.1621(2) 0.0634(12) Uani 1 1 d . . .
C5 C 0.66081(11) 0.8396(3) 0.1566(2) 0.0426(10) Uani 1 1 d . . .
N6 N 0.57473(12) 0.8902(3) 0.0595(3) 0.0788(14) Uani 1 1 d . . .
C6 C 0.59343(12) 0.8215(3) 0.0904(3) 0.0451(11) Uani 1 1 d . . .
N7 N 0.65466(13) 0.7389(4) 0.3220(2) 0.0771(14) Uani 1 1 d . . .
C7 C 0.64501(12) 0.7210(4) 0.2615(2) 0.0478(11) Uani 1 1 d . . .
N8 N 0.55406(12) 0.6756(3) 0.2088(2) 0.0602(11) Uani 1 1 d . . .
C8 C 0.58000(12) 0.6826(3) 0.1883(2) 0.0403(10) Uani 1 1 d . . .
N9 N 0.51092(9) 0.3496(3) 0.07912(17) 0.0389(8) Uani 1 1 d . . .
C9 C 0.49211(12) 0.2543(3) 0.0613(2) 0.0429(10) Uani 1 1 d . . .
H9 H 0.4804 0.2410 0.0121 0.051 Uiso 1 1 calc R . .
N10 N 0.63462(8) -0.1966(2) 0.59812(16) 0.0316(7) Uani 1 1 d . . .
C10 C 0.48900(12) 0.1739(3) 0.1116(2) 0.0424(10) Uani 1 1 d . . .
H10 H 0.4753 0.1073 0.0971 0.051 Uiso 1 1 calc R . .
N11 N 0.63288(9) 0.1483(2) 0.26988(16) 0.0330(7) Uani 1 1 d . . .
C11 C 0.50620(11) 0.1925(3) 0.1833(2) 0.0372(9) Uani 1 1 d . . .
N12 N 0.70499(9) 0.6629(2) -0.18054(16) 0.0346(7) Uani 1 1 d . . .
C12 C 0.52778(12) 0.2877(4) 0.2014(2) 0.0452(10) Uani 1 1 d . . .
H12 H 0.5414 0.3000 0.2497 0.054 Uiso 1 1 calc R . .
N13 N 0.70752(9) 0.3466(3) 0.14765(17) 0.0364(7) Uani 1 1 d . . .
C13 C 0.52907(11) 0.3640(4) 0.1484(2) 0.0430(10) Uani 1 1 d . . .
H13 H 0.5434 0.4298 0.1613 0.052 Uiso 1 1 calc R . .
C14 C 0.59854(12) -0.2118(4) 0.5748(2) 0.0442(10) Uani 1 1 d . . .
H14 H 0.5862 -0.2484 0.6060 0.053 Uiso 1 1 calc R . .
C15 C 0.57792(11) -0.1779(3) 0.5086(2) 0.0439(10) Uani 1 1 d . . .
H15 H 0.5520 -0.1888 0.4953 0.053 Uiso 1 1 calc R . .
C16 C 0.59549(10) -0.1274(3) 0.46122(19) 0.0315(8) Uani 1 1 d . . .
C17 C 0.63317(11) -0.1151(4) 0.4838(2) 0.0430(10) Uani 1 1 d . . .
H17 H 0.6465 -0.0834 0.4527 0.052 Uiso 1 1 calc R . .
C18 C 0.65105(11) -0.1491(3) 0.5514(2) 0.0407(9) Uani 1 1 d . . .
H18 H 0.6769 -0.1383 0.5664 0.049 Uiso 1 1 calc R . .
C19 C 0.59509(10) 0.0022(3) 0.3390(2) 0.0346(9) Uani 1 1 d . . .
C20 C 0.63134(12) 0.1653(3) 0.3382(2) 0.0396(9) Uani 1 1 d . . .
H20 H 0.6438 0.2285 0.3631 0.047 Uiso 1 1 calc R . .
C21 C 0.61264(11) 0.0959(3) 0.3740(2) 0.0409(10) Uani 1 1 d . . .
H21 H 0.6118 0.1123 0.4220 0.049 Uiso 1 1 calc R . .
C22 C 0.59621(12) -0.0161(3) 0.2684(2) 0.0395(9) Uani 1 1 d . . .
H22 H 0.5842 -0.0790 0.2424 0.047 Uiso 1 1 calc R . .
C23 C 0.61522(11) 0.0594(3) 0.2365(2) 0.0388(9) Uani 1 1 d . . .
H23 H 0.6156 0.0468 0.1878 0.047 Uiso 1 1 calc R . .
C24 C 0.70304(12) 0.5538(3) -0.1652(2) 0.0412(10) Uani 1 1 d . . .
H24 H 0.6853 0.5087 -0.1971 0.049 Uiso 1 1 calc R . .
C25 C 0.72553(12) 0.5043(3) -0.1055(2) 0.0449(10) Uani 1 1 d . . .
H25 H 0.7235 0.4265 -0.0969 0.054 Uiso 1 1 calc R . .
C26 C 0.75096(10) 0.5685(4) -0.0584(2) 0.0389(9) Uani 1 1 d . . .
C27 C 0.75435(12) 0.6801(3) -0.0741(2) 0.0455(11) Uani 1 1 d . . .
H27 H 0.7726 0.7257 -0.0438 0.055 Uiso 1 1 calc R . .
C28 C 0.73065(12) 0.7239(3) -0.1351(2) 0.0430(10) Uani 1 1 d . . .
H28 H 0.7326 0.8012 -0.1452 0.052 Uiso 1 1 calc R . .
C29 C 0.69242(11) 0.4077(3) 0.0886(2) 0.0365(9) Uani 1 1 d . . .
H29 H 0.6664 0.4152 0.0746 0.044 Uiso 1 1 calc R . .
C30 C 0.71278(10) 0.4598(3) 0.0474(2) 0.0362(9) Uani 1 1 d . . .
H30 H 0.7009 0.5028 0.0065 0.043 Uiso 1 1 calc R . .
C31 C 0.75035(10) 0.4490(3) 0.0664(2) 0.0369(9) Uani 1 1 d . . .
C32 C 0.76642(11) 0.3875(4) 0.1281(2) 0.0472(11) Uani 1 1 d . . .
H32 H 0.7924 0.3788 0.1435 0.057 Uiso 1 1 calc R . .
C33 C 0.74390(12) 0.3395(4) 0.1663(2) 0.0453(10) Uani 1 1 d . . .
H33 H 0.7552 0.2989 0.2087 0.054 Uiso 1 1 calc R . .
C34 C 0.4139(3) 0.4757(8) 0.1407(4) 0.146(3) Uani 1 1 d D . .
H34A H 0.4027 0.4579 0.1808 0.175 Uiso 1 1 calc R . .
H34B H 0.4149 0.4073 0.1120 0.175 Uiso 1 1 calc R . .
C35 C 0.3949(4) 0.5688(9) 0.0959(5) 0.202(6) Uani 1 1 d D . .
H35A H 0.3730 0.5900 0.1117 0.304 Uiso 1 1 calc R . .
H35B H 0.3876 0.5452 0.0453 0.304 Uiso 1 1 calc R . .
H35C H 0.4116 0.6332 0.1008 0.304 Uiso 1 1 calc R . .


_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
W1 C8 2.156(5) . ?
W1 C5 2.156(4) . ?
W1 C6 2.157(4) . ?
W1 C7 2.166(4) . ?
W1 C2 2.169(3) . ?
W1 C1 2.170(4) . ?
W1 C4 2.170(5) . ?
W1 C3 2.177(4) . ?
Cd1 N1 2.313(3) 5_665 ?
Cd1 N1 2.313(3) . ?
Cd1 N9 2.320(3) . ?
Cd1 N9 2.320(3) 5_665 ?
Cd1 O1 2.334(3) . ?
Cd1 O1 2.334(3) 5_665 ?
S1 C11 1.778(4) 2_655 ?
S1 C11 1.778(4) . ?
N1 C1 1.147(4) . ?
Cd2 O2 2.301(2) . ?
Cd2 N12 2.349(3) 6_566 ?
Cd2 N10 2.365(3) 6 ?
Cd2 N13 2.365(3) . ?
Cd2 N11 2.368(3) . ?
Cd2 N2 2.390(3) . ?
S2 C16 1.759(4) . ?
S2 C19 1.773(4) . ?
N2 C2 1.152(4) . ?
S3 C31 1.769(4) . ?
S3 C26 1.779(4) . ?
O3 C34 1.464(7) . ?
N3 C3 1.137(5) . ?
N4 C4 1.144(6) . ?
N5 C5 1.141(5) . ?
N6 C6 1.143(5) . ?
N7 C7 1.146(5) . ?
N8 C8 1.142(6) . ?
N9 C9 1.338(5) . ?
N9 C13 1.342(5) . ?
C9 C10 1.387(6) . ?
N10 C14 1.328(5) . ?
N10 C18 1.337(5) . ?
N10 Cd2 2.365(3) 6_556 ?
C10 C11 1.382(5) . ?
N11 C23 1.327(5) . ?
N11 C20 1.342(5) . ?
C11 C12 1.388(5) . ?
N12 C28 1.340(5) . ?
N12 C24 1.341(5) . ?
N12 Cd2 2.349(3) 6_565 ?
C12 C13 1.377(6) . ?
N13 C33 1.325(5) . ?
N13 C29 1.346(4) . ?
C14 C15 1.371(6) . ?
C15 C16 1.390(5) . ?
C16 C17 1.379(5) . ?
C17 C18 1.363(5) . ?
C19 C21 1.383(5) . ?
C19 C22 1.384(5) . ?
C20 C21 1.378(5) . ?
C22 C23 1.386(5) . ?
C24 C25 1.373(5) . ?
C25 C26 1.371(6) . ?
C26 C27 1.379(5) . ?
C27 C28 1.381(6) . ?
C29 C30 1.380(5) . ?
C30 C31 1.372(5) . ?
C31 C32 1.395(5) . ?
C32 C33 1.377(6) . ?
C34 C35 1.474(8) . ?

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
C8 W1 C5 120.69(15) . . ?
C8 W1 C6 75.80(16) . . ?
C5 W1 C6 72.07(15) . . ?
C8 W1 C7 71.73(16) . . ?
C5 W1 C7 75.62(17) . . ?
C6 W1 C7 111.41(17) . . ?
C8 W1 C2 79.71(14) . . ?
C5 W1 C2 143.18(14) . . ?
C6 W1 C2 144.68(14) . . ?
C7 W1 C2 83.96(15) . . ?
C8 W1 C1 72.05(14) . . ?
C5 W1 C1 140.12(15) . . ?
C6 W1 C1 75.91(13) . . ?
C7 W1 C1 139.59(15) . . ?
C2 W1 C1 72.53(12) . . ?
C8 W1 C4 143.27(14) . . ?
C5 W1 C4 78.27(15) . . ?
C6 W1 C4 82.12(16) . . ?
C7 W1 C4 144.65(16) . . ?
C2 W1 C4 103.88(13) . . ?
C1 W1 C4 74.33(14) . . ?
C8 W1 C3 137.90(15) . . ?
C5 W1 C3 72.58(14) . . ?
C6 W1 C3 141.13(15) . . ?
C7 W1 C3 74.35(16) . . ?
C2 W1 C3 72.56(13) . . ?
C1 W1 C3 125.75(13) . . ?
C4 W1 C3 75.37(14) . . ?
N1 Cd1 N1 180.00 5_665 . ?
N1 Cd1 N9 87.72(11) 5_665 . ?
N1 Cd1 N9 92.28(11) . . ?
N1 Cd1 N9 92.28(11) 5_665 5_665 ?
N1 Cd1 N9 87.72(11) . 5_665 ?
N9 Cd1 N9 180.00 . 5_665 ?
N1 Cd1 O1 91.41(12) 5_665 . ?
N1 Cd1 O1 88.59(12) . . ?
N9 Cd1 O1 90.81(13) . . ?
N9 Cd1 O1 89.19(13) 5_665 . ?
N1 Cd1 O1 88.59(12) 5_665 5_665 ?
N1 Cd1 O1 91.41(12) . 5_665 ?
N9 Cd1 O1 89.19(13) . 5_665 ?
N9 Cd1 O1 90.81(13) 5_665 5_665 ?
O1 Cd1 O1 180.00 . 5_665 ?
C11 S1 C11 99.6(2) 2_655 . ?
C1 N1 Cd1 151.5(3) . . ?
N1 C1 W1 173.9(3) . . ?
O2 Cd2 N12 90.56(11) . 6_566 ?
O2 Cd2 N10 92.50(10) . 6 ?
N12 Cd2 N10 174.03(10) 6_566 6 ?
O2 Cd2 N13 85.23(12) . . ?
N12 Cd2 N13 89.73(11) 6_566 . ?
N10 Cd2 N13 85.41(11) 6 . ?
O2 Cd2 N11 88.76(11) . . ?
N12 Cd2 N11 94.59(11) 6_566 . ?
N10 Cd2 N11 90.60(10) 6 . ?
N13 Cd2 N11 172.63(11) . . ?
O2 Cd2 N2 174.53(12) . . ?
N12 Cd2 N2 88.76(11) 6_566 . ?
N10 Cd2 N2 87.71(10) 6 . ?
N13 Cd2 N2 89.34(11) . . ?
N11 Cd2 N2 96.71(11) . . ?
C16 S2 C19 105.20(17) . . ?
C2 N2 Cd2 144.4(3) . . ?
N2 C2 W1 177.8(3) . . ?
C31 S3 C26 103.80(18) . . ?
N3 C3 W1 176.3(4) . . ?
N4 C4 W1 178.7(4) . . ?
N5 C5 W1 178.6(4) . . ?
N6 C6 W1 178.6(4) . . ?
N7 C7 W1 178.4(4) . . ?
N8 C8 W1 177.4(4) . . ?
C9 N9 C13 117.7(3) . . ?
C9 N9 Cd1 119.8(3) . . ?
C13 N9 Cd1 120.7(3) . . ?
N9 C9 C10 122.9(4) . . ?
C14 N10 C18 116.0(3) . . ?
C14 N10 Cd2 123.1(2) . 6_556 ?
C18 N10 Cd2 120.8(2) . 6_556 ?
C11 C10 C9 118.8(4) . . ?
C23 N11 C20 116.9(3) . . ?
C23 N11 Cd2 119.7(2) . . ?
C20 N11 Cd2 123.2(2) . . ?
C10 C11 C12 118.5(4) . . ?
C10 C11 S1 120.0(3) . . ?
C12 C11 S1 121.5(3) . . ?
C28 N12 C24 117.1(3) . . ?
C28 N12 Cd2 120.6(2) . 6_565 ?
C24 N12 Cd2 122.0(3) . 6_565 ?
C13 C12 C11 119.0(4) . . ?
C33 N13 C29 116.6(3) . . ?
C33 N13 Cd2 123.4(3) . . ?
C29 N13 Cd2 120.0(3) . . ?
N9 C13 C12 122.9(4) . . ?
N10 C14 C15 124.1(4) . . ?
C14 C15 C16 118.9(4) . . ?
C17 C16 C15 117.4(3) . . ?
C17 C16 S2 125.6(3) . . ?
C15 C16 S2 116.9(3) . . ?
C18 C17 C16 119.1(4) . . ?
N10 C18 C17 124.4(4) . . ?
C21 C19 C22 118.3(3) . . ?
C21 C19 S2 124.7(3) . . ?
C22 C19 S2 116.8(3) . . ?
N11 C20 C21 123.4(3) . . ?
C20 C21 C19 119.0(4) . . ?
C19 C22 C23 118.5(3) . . ?
N11 C23 C22 123.9(4) . . ?
N12 C24 C25 123.0(4) . . ?
C26 C25 C24 119.2(4) . . ?
C25 C26 C27 118.9(4) . . ?
C25 C26 S3 123.0(3) . . ?
C27 C26 S3 118.1(3) . . ?
C26 C27 C28 118.5(4) . . ?
N12 C28 C27 123.3(4) . . ?
N13 C29 C30 123.4(4) . . ?
C31 C30 C29 119.2(3) . . ?
C30 C31 C32 118.0(4) . . ?
C30 C31 S3 125.2(3) . . ?
C32 C31 S3 116.7(3) . . ?
C33 C32 C31 118.7(4) . . ?
N13 C33 C32 124.1(4) . . ?
O3 C34 C35 97.6(8) . . ?

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
O2 H2A N5 0.815(10) 1.895(11) 2.709(4) 177(4) 1_545
O2 H2B N3 0.818(10) 1.986(11) 2.800(4) 173(3) 4_645
O1 H1A N8 0.811(10) 2.170(17) 2.955(5) 163(4) .
O1 H1B O3 0.835(10) 1.86(3) 2.556(8) 140(4) .
O3 H3C N8 0.83 2.19 3.011(8) 170.3 2_655

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.60
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 1001210'
