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

#######################################################################
#
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H26 Cd1.50 N4 O10'
_chemical_formula_weight         795.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   36.4558(8)
_cell_length_b                   9.4352(2)
_cell_length_c                   18.0345(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.9460(10)
_cell_angle_gamma                90.00
_cell_volume                     6180.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.47

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3184
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7252
_exptl_absorpt_correction_T_max  0.8088
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            23398
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5443
_reflns_number_gt                4797
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+11.7106P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5443
_refine_ls_number_parameters     445
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.193
_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
C1 C 0.42411(11) 0.7282(4) 0.3606(2) 0.0315(9) Uani 1 1 d . . .
C2 C 0.47721(10) 0.0370(4) 0.5554(2) 0.0305(9) Uani 1 1 d . . .
C3 C 0.45256(10) 0.0785(4) 0.6136(2) 0.0328(9) Uani 1 1 d . . .
C4 C 0.44240(12) 0.4441(4) 0.6450(2) 0.0343(9) Uani 1 1 d . . .
C5 C 0.42921(11) 0.6718(4) 0.4386(2) 0.0304(9) Uani 1 1 d . . .
C6 C 0.21891(12) 0.3977(5) 0.9653(2) 0.0417(10) Uani 1 1 d . . .
H6 H 0.2372 0.4407 0.9966 0.050 Uiso 1 1 calc R . .
C7 C 0.43761(10) 0.5364(4) 0.5763(2) 0.0320(9) Uani 1 1 d . . .
C8 C 0.21110(11) 0.1492(5) 0.8002(3) 0.0404(10) Uani 1 1 d . . .
C9 C 0.07485(15) 0.6668(5) 1.2528(3) 0.0553(13) Uani 1 1 d . . .
H9 H 0.0618 0.6536 1.2942 0.066 Uiso 1 1 calc R . .
C10 C 0.11393(12) 0.7066(5) 1.1327(2) 0.0396(10) Uani 1 1 d . . .
C11 C 0.11241(11) 0.5800(4) 1.1685(2) 0.0347(9) Uani 1 1 d . . .
H11 H 0.1251 0.5038 1.1502 0.042 Uiso 1 1 calc R . .
C12 C 0.51217(11) -0.0139(5) 0.5744(2) 0.0379(10) Uani 1 1 d . . .
H12 H 0.5206 -0.0240 0.6243 0.045 Uiso 1 1 calc R . .
C13 C 0.39868(11) 0.6269(5) 0.4736(2) 0.0371(9) Uani 1 1 d . . .
H13 H 0.3752 0.6431 0.4509 0.045 Uiso 1 1 calc R . .
C14 C 0.18255(11) 0.4258(5) 0.9748(2) 0.0380(10) Uani 1 1 d . . .
C15 C 0.46789(12) 0.5916(5) 0.5445(2) 0.0433(11) Uani 1 1 d . . .
H15 H 0.4912 0.5847 0.5698 0.052 Uiso 1 1 calc R . .
C16 C 0.07382(18) 0.7969(6) 1.2194(3) 0.0714(18) Uani 1 1 d . . .
H16 H 0.0597 0.8698 1.2369 0.086 Uiso 1 1 calc R . .
C17 C 0.22862(12) 0.3075(5) 0.9107(2) 0.0422(11) Uani 1 1 d . . .
H17 H 0.2534 0.2913 0.9050 0.051 Uiso 1 1 calc R . .
C18 C 0.40284(11) 0.5593(5) 0.5407(2) 0.0376(10) Uani 1 1 d . . .
H18 H 0.3822 0.5283 0.5628 0.045 Uiso 1 1 calc R . .
C19 C 0.46378(12) 0.6567(5) 0.4755(3) 0.0450(11) Uani 1 1 d . . .
H19 H 0.4844 0.6904 0.4540 0.054 Uiso 1 1 calc R . .
C20 C 0.15533(12) 0.3595(5) 0.9278(2) 0.0436(11) Uani 1 1 d . . .
H20 H 0.1306 0.3766 0.9335 0.052 Uiso 1 1 calc R . .
C21 C 0.16516(12) 0.2690(5) 0.8730(2) 0.0418(10) Uani 1 1 d . . .
H21 H 0.1469 0.2260 0.8416 0.050 Uiso 1 1 calc R . .
C22 C 0.46506(11) 0.0501(5) 0.4804(2) 0.0392(10) Uani 1 1 d . . .
H22 H 0.4414 0.0834 0.4669 0.047 Uiso 1 1 calc R . .
C23 C 0.20192(11) 0.2404(4) 0.8638(2) 0.0367(10) Uani 1 1 d . . .
C24 C 0.17479(12) 0.5304(5) 1.0343(2) 0.0433(11) Uani 1 1 d . . .
C25 C 0.28175(10) 0.1011(5) 0.7011(2) 0.0371(10) Uani 1 1 d . . .
C26 C 0.31955(11) 0.0970(5) 0.7145(2) 0.0392(10) Uani 1 1 d . . .
H26 H 0.3296 0.0323 0.7494 0.047 Uiso 1 1 calc R . .
C27 C 0.32791(12) 0.2716(5) 0.6302(2) 0.0434(11) Uani 1 1 d . . .
H27 H 0.3434 0.3313 0.6063 0.052 Uiso 1 1 calc R . .
C28 C 0.26706(12) 0.1951(5) 0.6483(3) 0.0483(12) Uani 1 1 d . . .
H28 H 0.2417 0.2007 0.6370 0.058 Uiso 1 1 calc R . .
C29 C 0.25873(12) 0.0060(5) 0.7462(3) 0.0447(11) Uani 1 1 d . . .
H29A H 0.2388 -0.0344 0.7139 0.054 Uiso 1 1 calc R . .
H29B H 0.2738 -0.0713 0.7672 0.054 Uiso 1 1 calc R . .
C30 C 0.13682(14) 0.7303(5) 1.0683(3) 0.0504(12) Uani 1 1 d . . .
H30A H 0.1247 0.8013 1.0357 0.061 Uiso 1 1 calc R . .
H30B H 0.1605 0.7687 1.0874 0.061 Uiso 1 1 calc R . .
C31 C 0.09406(17) 0.8181(5) 1.1593(3) 0.0651(16) Uani 1 1 d . . .
H31 H 0.0944 0.9067 1.1367 0.078 Uiso 1 1 calc R . .
C32 C 0.29059(13) 0.2808(5) 0.6125(3) 0.0538(13) Uani 1 1 d . . .
H32 H 0.2812 0.3446 0.5764 0.065 Uiso 1 1 calc R . .
Cd1 Cd 0.405467(7) 0.17000(3) 0.716735(15) 0.02954(11) Uani 1 1 d . . .
Cd2 Cd 0.5000 0.26945(4) 0.7500 0.02858(12) Uani 1 2 d S . .
N1 N 0.34263(9) 0.1797(4) 0.68057(19) 0.0377(8) Uani 1 1 d . . .
N2 N 0.24356(10) 0.0845(4) 0.8061(2) 0.0422(9) Uani 1 1 d . . .
N3 N 0.14332(11) 0.6044(4) 1.0239(2) 0.0419(9) Uani 1 1 d . . .
N4 N 0.09382(9) 0.5580(4) 1.22840(18) 0.0366(8) Uani 1 1 d . . .
O1 O 0.41455(8) 0.3874(3) 0.66692(16) 0.0457(7) Uani 1 1 d . . .
O2 O 0.47486(8) 0.4315(3) 0.67432(17) 0.0497(8) Uani 1 1 d . . .
O3 O 0.39177(8) 0.7436(3) 0.33116(15) 0.0377(7) Uani 1 1 d . . .
O4 O 0.45170(8) 0.7587(3) 0.32678(15) 0.0411(7) Uani 1 1 d . . .
O5 O 0.41856(7) 0.0875(4) 0.59665(15) 0.0447(8) Uani 1 1 d . . .
O6 O 0.46629(7) 0.1017(3) 0.67914(14) 0.0360(6) Uani 1 1 d . . .
O7 O 0.18968(9) 0.1379(4) 0.7445(2) 0.0631(10) Uani 1 1 d . . .
O8 O 0.19715(9) 0.5509(4) 1.08748(19) 0.0622(10) Uani 1 1 d . . .
O9 O 0.32294(12) 0.6069(6) 0.3446(3) 0.0847(13) Uani 1 1 d D . .
O10 O 0.19158(15) 0.0211(6) 0.0160(3) 0.1209(18) Uani 1 1 d . . .
H2M H 0.2558(11) 0.096(4) 0.843(2) 0.023(11) Uiso 1 1 d . . .
H3M H 0.1281(11) 0.587(4) 0.989(2) 0.027(12) Uiso 1 1 d . . .
H2W H 0.3431(12) 0.649(7) 0.339(4) 0.13(3) Uiso 1 1 d D . .
H1W H 0.325(2) 0.549(7) 0.309(3) 0.15(4) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.042(2) 0.026(2) 0.027(2) -0.0016(16) 0.0069(18) -0.0016(17)
C2 0.0289(19) 0.039(2) 0.024(2) -0.0060(17) 0.0064(15) -0.0052(16)
C3 0.032(2) 0.038(2) 0.029(2) -0.0081(18) 0.0090(17) -0.0056(17)
C4 0.046(2) 0.030(2) 0.027(2) 0.0022(17) 0.0062(18) 0.0022(18)
C5 0.039(2) 0.026(2) 0.027(2) 0.0004(16) 0.0078(17) -0.0011(16)
C6 0.037(2) 0.049(3) 0.038(2) 0.001(2) 0.0004(19) -0.001(2)
C7 0.036(2) 0.033(2) 0.027(2) 0.0034(17) 0.0033(16) 0.0032(17)
C8 0.034(2) 0.042(3) 0.046(3) 0.004(2) 0.007(2) -0.0007(18)
C9 0.076(4) 0.046(3) 0.048(3) -0.006(2) 0.027(3) 0.004(2)
C10 0.046(2) 0.039(2) 0.034(2) 0.003(2) 0.0079(19) -0.0037(19)
C11 0.036(2) 0.036(2) 0.032(2) -0.0010(18) 0.0045(17) 0.0044(17)
C12 0.038(2) 0.050(3) 0.025(2) -0.0062(19) 0.0032(17) 0.0017(19)
C13 0.030(2) 0.048(3) 0.033(2) 0.009(2) 0.0033(17) 0.0028(18)
C14 0.038(2) 0.042(3) 0.034(2) 0.0066(19) 0.0029(18) 0.0057(18)
C15 0.036(2) 0.053(3) 0.040(2) 0.017(2) -0.0042(19) -0.003(2)
C16 0.112(5) 0.041(3) 0.066(4) 0.000(3) 0.039(4) 0.020(3)
C17 0.033(2) 0.051(3) 0.045(3) 0.007(2) 0.010(2) 0.0040(19)
C18 0.034(2) 0.047(3) 0.033(2) 0.0081(19) 0.0087(17) 0.0020(18)
C19 0.032(2) 0.057(3) 0.047(3) 0.017(2) 0.004(2) -0.0067(19)
C20 0.031(2) 0.054(3) 0.046(3) 0.002(2) 0.009(2) 0.006(2)
C21 0.035(2) 0.046(3) 0.044(3) -0.001(2) 0.0030(19) -0.0005(19)
C22 0.028(2) 0.057(3) 0.033(2) -0.007(2) 0.0032(17) 0.0052(18)
C23 0.035(2) 0.037(2) 0.039(2) 0.0045(19) 0.0063(18) -0.0006(17)
C24 0.042(2) 0.053(3) 0.035(2) 0.006(2) 0.006(2) 0.003(2)
C25 0.029(2) 0.047(3) 0.036(2) -0.014(2) 0.0045(17) 0.0009(18)
C26 0.036(2) 0.043(3) 0.038(2) -0.001(2) 0.0051(18) 0.0016(19)
C27 0.046(3) 0.047(3) 0.038(2) 0.000(2) 0.011(2) -0.003(2)
C28 0.034(2) 0.063(3) 0.047(3) -0.003(2) 0.001(2) 0.008(2)
C29 0.035(2) 0.050(3) 0.050(3) -0.009(2) 0.008(2) -0.0021(19)
C30 0.062(3) 0.040(3) 0.051(3) 0.008(2) 0.017(2) 0.004(2)
C31 0.102(5) 0.033(3) 0.065(4) 0.006(2) 0.036(3) 0.015(3)
C32 0.050(3) 0.054(3) 0.058(3) 0.014(3) 0.007(2) 0.013(2)
Cd1 0.02784(17) 0.0378(2) 0.02381(18) -0.00194(11) 0.00687(12) -0.00123(11)
Cd2 0.0252(2) 0.0379(3) 0.0224(2) 0.000 0.00100(16) 0.000
N1 0.0365(19) 0.043(2) 0.034(2) -0.0037(16) 0.0054(16) -0.0006(15)
N2 0.0327(19) 0.057(3) 0.037(2) -0.0058(19) 0.0050(17) 0.0023(17)
N3 0.045(2) 0.049(2) 0.032(2) 0.0029(18) 0.0045(18) 0.0042(18)
N4 0.0404(19) 0.037(2) 0.0329(19) -0.0026(16) 0.0057(15) -0.0004(15)
O1 0.0481(18) 0.0490(19) 0.0412(17) 0.0163(15) 0.0101(14) 0.0021(15)
O2 0.0446(18) 0.057(2) 0.0457(18) 0.0170(16) -0.0073(15) 0.0010(15)
O3 0.0371(16) 0.0474(18) 0.0281(15) 0.0100(13) -0.0006(12) -0.0046(13)
O4 0.0424(17) 0.0527(19) 0.0304(16) 0.0055(13) 0.0158(13) -0.0014(14)
O5 0.0295(15) 0.070(2) 0.0355(16) -0.0129(15) 0.0085(12) -0.0012(14)
O6 0.0370(15) 0.0452(17) 0.0265(15) -0.0112(13) 0.0079(12) -0.0057(13)
O7 0.0455(19) 0.083(3) 0.058(2) -0.022(2) -0.0088(17) 0.0125(18)
O8 0.056(2) 0.080(3) 0.049(2) -0.0154(19) -0.0103(17) 0.0140(18)
O9 0.063(3) 0.123(4) 0.067(3) -0.015(3) 0.002(2) -0.037(3)
O10 0.094(4) 0.128(5) 0.141(5) -0.012(4) 0.017(3) -0.001(3)

_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 O4 1.254(5) . ?
C1 O3 1.259(5) . ?
C1 C5 1.500(5) . ?
C2 C12 1.377(5) . ?
C2 C22 1.392(5) . ?
C2 C3 1.492(5) . ?
C3 O5 1.254(5) . ?
C3 O6 1.263(4) . ?
C4 O1 1.242(5) . ?
C4 O2 1.259(5) . ?
C4 C7 1.512(5) . ?
C5 C19 1.381(6) . ?
C5 C13 1.392(5) . ?
C6 C17 1.372(6) . ?
C6 C14 1.377(6) . ?
C6 H6 0.9300 . ?
C7 C18 1.387(5) . ?
C7 C15 1.388(5) . ?
C8 O7 1.222(5) . ?
C8 N2 1.328(5) . ?
C8 C23 1.495(6) . ?
C9 N4 1.334(6) . ?
C9 C16 1.366(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(6) . ?
C10 C31 1.387(6) . ?
C10 C30 1.504(6) . ?
C11 N4 1.340(5) . ?
C11 H11 0.9300 . ?
C12 C22 1.388(5) 5_656 ?
C12 H12 0.9300 . ?
C13 C18 1.366(5) . ?
C13 H13 0.9300 . ?
C14 C20 1.396(6) . ?
C14 C24 1.503(6) . ?
C15 C19 1.384(6) . ?
C15 H15 0.9300 . ?
C16 C31 1.377(7) . ?
C16 H16 0.9300 . ?
C17 C23 1.386(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.377(6) . ?
C20 H20 0.9300 . ?
C21 C23 1.391(6) . ?
C21 H21 0.9300 . ?
C22 C12 1.388(5) 5_656 ?
C22 H22 0.9300 . ?
C24 O8 1.219(5) . ?
C24 N3 1.342(6) . ?
C25 C28 1.375(6) . ?
C25 C26 1.379(5) . ?
C25 C29 1.513(6) . ?
C26 N1 1.333(5) . ?
C26 H26 0.9300 . ?
C27 N1 1.335(6) . ?
C27 C32 1.373(7) . ?
C27 H27 0.9300 . ?
C28 C32 1.380(7) . ?
C28 H28 0.9300 . ?
C29 N2 1.457(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N3 1.463(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
Cd1 O1 2.275(3) . ?
Cd1 O3 2.313(3) 6_566 ?
Cd1 N1 2.329(3) . ?
Cd1 N4 2.367(3) 7_557 ?
Cd1 O5 2.388(3) . ?
Cd1 O6 2.460(3) . ?
Cd1 O4 2.580(3) 6_566 ?
Cd2 O2 2.197(3) . ?
Cd2 O2 2.197(3) 2_656 ?
Cd2 O6 2.319(3) 2_656 ?
Cd2 O6 2.319(3) . ?
Cd2 O4 2.347(3) 6_566 ?
Cd2 O4 2.347(3) 5_666 ?
N2 H2M 0.77(4) . ?
N3 H3M 0.82(4) . ?
N4 Cd1 2.367(3) 7_557 ?
O3 Cd1 2.313(3) 6_565 ?
O4 Cd2 2.347(3) 5_666 ?
O4 Cd1 2.580(3) 6_565 ?
O9 H2W 0.846(10) . ?
O9 H1W 0.850(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 C1 O3 121.9(4) . . ?
O4 C1 C5 119.9(4) . . ?
O3 C1 C5 118.2(3) . . ?
C12 C2 C22 118.9(3) . . ?
C12 C2 C3 121.1(3) . . ?
C22 C2 C3 119.9(4) . . ?
O5 C3 O6 121.3(3) . . ?
O5 C3 C2 119.3(3) . . ?
O6 C3 C2 119.3(3) . . ?
O1 C4 O2 126.1(4) . . ?
O1 C4 C7 118.0(4) . . ?
O2 C4 C7 115.9(4) . . ?
C19 C5 C13 118.9(4) . . ?
C19 C5 C1 121.5(4) . . ?
C13 C5 C1 119.5(4) . . ?
C17 C6 C14 121.3(4) . . ?
C17 C6 H6 119.4 . . ?
C14 C6 H6 119.4 . . ?
C18 C7 C15 118.6(4) . . ?
C18 C7 C4 120.3(4) . . ?
C15 C7 C4 121.0(4) . . ?
O7 C8 N2 121.9(4) . . ?
O7 C8 C23 120.7(4) . . ?
N2 C8 C23 117.4(4) . . ?
N4 C9 C16 122.8(4) . . ?
N4 C9 H9 118.6 . . ?
C16 C9 H9 118.6 . . ?
C11 C10 C31 117.2(4) . . ?
C11 C10 C30 123.0(4) . . ?
C31 C10 C30 119.7(4) . . ?
N4 C11 C10 124.2(4) . . ?
N4 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
C2 C12 C22 120.4(4) . 5_656 ?
C2 C12 H12 119.8 . . ?
C22 C12 H12 119.8 5_656 . ?
C18 C13 C5 120.8(4) . . ?
C18 C13 H13 119.6 . . ?
C5 C13 H13 119.6 . . ?
C6 C14 C20 118.7(4) . . ?
C6 C14 C24 117.2(4) . . ?
C20 C14 C24 124.0(4) . . ?
C19 C15 C7 120.6(4) . . ?
C19 C15 H15 119.7 . . ?
C7 C15 H15 119.7 . . ?
C9 C16 C31 118.8(5) . . ?
C9 C16 H16 120.6 . . ?
C31 C16 H16 120.6 . . ?
C6 C17 C23 120.7(4) . . ?
C6 C17 H17 119.6 . . ?
C23 C17 H17 119.7 . . ?
C13 C18 C7 120.6(4) . . ?
C13 C18 H18 119.7 . . ?
C7 C18 H18 119.7 . . ?
C5 C19 C15 120.2(4) . . ?
C5 C19 H19 119.9 . . ?
C15 C19 H19 119.9 . . ?
C21 C20 C14 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C14 C20 H20 120.1 . . ?
C20 C21 C23 121.3(4) . . ?
C20 C21 H21 119.4 . . ?
C23 C21 H21 119.4 . . ?
C12 C22 C2 120.7(4) 5_656 . ?
C12 C22 H22 119.6 5_656 . ?
C2 C22 H22 119.6 . . ?
C17 C23 C21 118.2(4) . . ?
C17 C23 C8 122.6(4) . . ?
C21 C23 C8 119.0(4) . . ?
O8 C24 N3 122.2(4) . . ?
O8 C24 C14 120.8(4) . . ?
N3 C24 C14 117.0(4) . . ?
C28 C25 C26 117.5(4) . . ?
C28 C25 C29 123.6(4) . . ?
C26 C25 C29 118.9(4) . . ?
N1 C26 C25 124.4(4) . . ?
N1 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
N1 C27 C32 122.1(4) . . ?
N1 C27 H27 118.9 . . ?
C32 C27 H27 118.9 . . ?
C25 C28 C32 118.8(4) . . ?
C25 C28 H28 120.6 . . ?
C32 C28 H28 120.6 . . ?
N2 C29 C25 111.1(4) . . ?
N2 C29 H29A 109.4 . . ?
C25 C29 H29A 109.4 . . ?
N2 C29 H29B 109.4 . . ?
C25 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
N3 C30 C10 115.3(4) . . ?
N3 C30 H30A 108.4 . . ?
C10 C30 H30A 108.4 . . ?
N3 C30 H30B 108.4 . . ?
C10 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C16 C31 C10 119.6(5) . . ?
C16 C31 H31 120.2 . . ?
C10 C31 H31 120.2 . . ?
C27 C32 C28 119.8(5) . . ?
C27 C32 H32 120.1 . . ?
C28 C32 H32 120.1 . . ?
O1 Cd1 O3 94.85(11) . 6_566 ?
O1 Cd1 N1 91.56(11) . . ?
O3 Cd1 N1 87.32(11) 6_566 . ?
O1 Cd1 N4 171.03(11) . 7_557 ?
O3 Cd1 N4 86.71(11) 6_566 7_557 ?
N1 Cd1 N4 97.34(12) . 7_557 ?
O1 Cd1 O5 83.60(11) . . ?
O3 Cd1 O5 178.08(11) 6_566 . ?
N1 Cd1 O5 91.57(10) . . ?
N4 Cd1 O5 94.99(11) 7_557 . ?
O1 Cd1 O6 87.83(10) . . ?
O3 Cd1 O6 127.40(9) 6_566 . ?
N1 Cd1 O6 145.22(10) . . ?
N4 Cd1 O6 84.23(10) 7_557 . ?
O5 Cd1 O6 53.79(9) . . ?
O1 Cd1 O4 87.76(10) . 6_566 ?
O3 Cd1 O4 53.04(9) 6_566 6_566 ?
N1 Cd1 O4 140.07(10) . 6_566 ?
N4 Cd1 O4 86.14(11) 7_557 6_566 ?
O5 Cd1 O4 127.90(9) . 6_566 ?
O6 Cd1 O4 74.67(8) . 6_566 ?
O2 Cd2 O2 91.77(17) . 2_656 ?
O2 Cd2 O6 172.06(10) . 2_656 ?
O2 Cd2 O6 87.69(11) 2_656 2_656 ?
O2 Cd2 O6 87.70(11) . . ?
O2 Cd2 O6 172.05(10) 2_656 . ?
O6 Cd2 O6 93.92(15) 2_656 . ?
O2 Cd2 O4 98.70(11) . 6_566 ?
O2 Cd2 O4 90.35(11) 2_656 6_566 ?
O6 Cd2 O4 89.23(10) 2_656 6_566 ?
O6 Cd2 O4 81.90(9) . 6_566 ?
O2 Cd2 O4 90.35(11) . 5_666 ?
O2 Cd2 O4 98.69(11) 2_656 5_666 ?
O6 Cd2 O4 81.90(9) 2_656 5_666 ?
O6 Cd2 O4 89.24(10) . 5_666 ?
O4 Cd2 O4 167.02(15) 6_566 5_666 ?
C26 N1 C27 117.4(4) . . ?
C26 N1 Cd1 119.5(3) . . ?
C27 N1 Cd1 123.0(3) . . ?
C8 N2 C29 124.5(4) . . ?
C8 N2 H2M 117(3) . . ?
C29 N2 H2M 119(3) . . ?
C24 N3 C30 121.5(4) . . ?
C24 N3 H3M 121(3) . . ?
C30 N3 H3M 117(3) . . ?
C9 N4 C11 117.3(4) . . ?
C9 N4 Cd1 123.3(3) . 7_557 ?
C11 N4 Cd1 119.3(3) . 7_557 ?
C4 O1 Cd1 131.7(3) . . ?
C4 O2 Cd2 130.8(3) . . ?
C1 O3 Cd1 98.7(2) . 6_565 ?
C1 O4 Cd2 159.3(3) . 5_666 ?
C1 O4 Cd1 86.3(2) . 6_565 ?
Cd2 O4 Cd1 92.82(9) 5_666 6_565 ?
C3 O5 Cd1 94.1(2) . . ?
C3 O6 Cd2 141.5(3) . . ?
C3 O6 Cd1 90.5(2) . . ?
Cd2 O6 Cd1 96.71(9) . . ?
H2W O9 H1W 95.2(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C2 C3 O5 -160.9(4) . . . . ?
C22 C2 C3 O5 19.5(6) . . . . ?
C12 C2 C3 O6 17.9(6) . . . . ?
C22 C2 C3 O6 -161.7(4) . . . . ?
O4 C1 C5 C19 2.2(6) . . . . ?
O3 C1 C5 C19 -177.7(4) . . . . ?
O4 C1 C5 C13 -174.6(4) . . . . ?
O3 C1 C5 C13 5.6(6) . . . . ?
O1 C4 C7 C18 1.8(6) . . . . ?
O2 C4 C7 C18 -178.7(4) . . . . ?
O1 C4 C7 C15 -173.6(4) . . . . ?
O2 C4 C7 C15 5.9(6) . . . . ?
C31 C10 C11 N4 -1.8(7) . . . . ?
C30 C10 C11 N4 176.3(4) . . . . ?
C22 C2 C12 C22 0.6(7) . . . 5_656 ?
C3 C2 C12 C22 -179.0(4) . . . 5_656 ?
C19 C5 C13 C18 -4.9(6) . . . . ?
C1 C5 C13 C18 171.9(4) . . . . ?
C17 C6 C14 C20 0.5(7) . . . . ?
C17 C6 C14 C24 -177.6(4) . . . . ?
C18 C7 C15 C19 -5.8(7) . . . . ?
C4 C7 C15 C19 169.7(4) . . . . ?
N4 C9 C16 C31 -1.9(10) . . . . ?
C14 C6 C17 C23 -0.9(7) . . . . ?
C5 C13 C18 C7 1.3(7) . . . . ?
C15 C7 C18 C13 4.0(6) . . . . ?
C4 C7 C18 C13 -171.4(4) . . . . ?
C13 C5 C19 C15 3.1(7) . . . . ?
C1 C5 C19 C15 -173.6(4) . . . . ?
C7 C15 C19 C5 2.2(7) . . . . ?
C6 C14 C20 C21 -0.4(7) . . . . ?
C24 C14 C20 C21 177.6(4) . . . . ?
C14 C20 C21 C23 0.7(7) . . . . ?
C12 C2 C22 C12 -0.6(7) . . . 5_656 ?
C3 C2 C22 C12 179.0(4) . . . 5_656 ?
C6 C17 C23 C21 1.1(6) . . . . ?
C6 C17 C23 C8 175.7(4) . . . . ?
C20 C21 C23 C17 -1.0(6) . . . . ?
C20 C21 C23 C8 -175.8(4) . . . . ?
O7 C8 C23 C17 -150.6(5) . . . . ?
N2 C8 C23 C17 27.9(6) . . . . ?
O7 C8 C23 C21 24.0(6) . . . . ?
N2 C8 C23 C21 -157.6(4) . . . . ?
C6 C14 C24 O8 -25.2(6) . . . . ?
C20 C14 C24 O8 156.8(5) . . . . ?
C6 C14 C24 N3 151.4(4) . . . . ?
C20 C14 C24 N3 -26.7(6) . . . . ?
C28 C25 C26 N1 1.2(6) . . . . ?
C29 C25 C26 N1 -177.2(4) . . . . ?
C26 C25 C28 C32 -0.8(7) . . . . ?
C29 C25 C28 C32 177.5(4) . . . . ?
C28 C25 C29 N2 -77.8(5) . . . . ?
C26 C25 C29 N2 100.5(5) . . . . ?
C11 C10 C30 N3 27.6(7) . . . . ?
C31 C10 C30 N3 -154.3(5) . . . . ?
C9 C16 C31 C10 2.1(10) . . . . ?
C11 C10 C31 C16 -0.3(8) . . . . ?
C30 C10 C31 C16 -178.5(6) . . . . ?
N1 C27 C32 C28 1.3(7) . . . . ?
C25 C28 C32 C27 -0.4(7) . . . . ?
C25 C26 N1 C27 -0.4(6) . . . . ?
C25 C26 N1 Cd1 175.3(3) . . . . ?
C32 C27 N1 C26 -0.9(6) . . . . ?
C32 C27 N1 Cd1 -176.5(4) . . . . ?
O1 Cd1 N1 C26 -159.4(3) . . . . ?
O3 Cd1 N1 C26 -64.6(3) 6_566 . . . ?
N4 Cd1 N1 C26 21.8(3) 7_557 . . . ?
O5 Cd1 N1 C26 117.0(3) . . . . ?
O6 Cd1 N1 C26 112.2(3) . . . . ?
O4 Cd1 N1 C26 -71.0(4) 6_566 . . . ?
O1 Cd1 N1 C27 16.1(3) . . . . ?
O3 Cd1 N1 C27 110.9(3) 6_566 . . . ?
N4 Cd1 N1 C27 -162.8(3) 7_557 . . . ?
O5 Cd1 N1 C27 -67.5(3) . . . . ?
O6 Cd1 N1 C27 -72.3(4) . . . . ?
O4 Cd1 N1 C27 104.5(3) 6_566 . . . ?
O7 C8 N2 C29 6.1(7) . . . . ?
C23 C8 N2 C29 -172.3(4) . . . . ?
C25 C29 N2 C8 90.9(5) . . . . ?
O8 C24 N3 C30 10.8(7) . . . . ?
C14 C24 N3 C30 -165.7(4) . . . . ?
C10 C30 N3 C24 -98.6(5) . . . . ?
C16 C9 N4 C11 -0.1(8) . . . . ?
C16 C9 N4 Cd1 -178.1(5) . . . 7_557 ?
C10 C11 N4 C9 2.0(6) . . . . ?
C10 C11 N4 Cd1 -179.9(3) . . . 7_557 ?
O2 C4 O1 Cd1 -37.3(6) . . . . ?
C7 C4 O1 Cd1 142.1(3) . . . . ?
O3 Cd1 O1 C4 115.6(4) 6_566 . . . ?
N1 Cd1 O1 C4 -157.0(4) . . . . ?
N4 Cd1 O1 C4 15.9(9) 7_557 . . . ?
O5 Cd1 O1 C4 -65.6(4) . . . . ?
O6 Cd1 O1 C4 -11.8(4) . . . . ?
O4 Cd1 O1 C4 63.0(4) 6_566 . . . ?
O1 C4 O2 Cd2 20.1(7) . . . . ?
C7 C4 O2 Cd2 -159.4(3) . . . . ?
O2 Cd2 O2 C4 -131.5(4) 2_656 . . . ?
O6 Cd2 O2 C4 142.4(7) 2_656 . . . ?
O6 Cd2 O2 C4 40.5(4) . . . . ?
O4 Cd2 O2 C4 -40.9(4) 6_566 . . . ?
O4 Cd2 O2 C4 129.8(4) 5_666 . . . ?
O4 C1 O3 Cd1 0.2(4) . . . 6_565 ?
C5 C1 O3 Cd1 -179.9(3) . . . 6_565 ?
O3 C1 O4 Cd2 -88.5(9) . . . 5_666 ?
C5 C1 O4 Cd2 91.6(8) . . . 5_666 ?
O3 C1 O4 Cd1 -0.2(4) . . . 6_565 ?
C5 C1 O4 Cd1 180.0(3) . . . 6_565 ?
O6 C3 O5 Cd1 4.7(4) . . . . ?
C2 C3 O5 Cd1 -176.5(3) . . . . ?
O1 Cd1 O5 C3 89.4(3) . . . . ?
O3 Cd1 O5 C3 126(3) 6_566 . . . ?
N1 Cd1 O5 C3 -179.2(3) . . . . ?
N4 Cd1 O5 C3 -81.7(3) 7_557 . . . ?
O6 Cd1 O5 C3 -2.6(2) . . . . ?
O4 Cd1 O5 C3 7.3(3) 6_566 . . . ?
O5 C3 O6 Cd2 -106.1(4) . . . . ?
C2 C3 O6 Cd2 75.1(5) . . . . ?
O5 C3 O6 Cd1 -4.6(4) . . . . ?
C2 C3 O6 Cd1 176.7(3) . . . . ?
O2 Cd2 O6 C3 29.7(4) . . . . ?
O2 Cd2 O6 C3 116.0(8) 2_656 . . . ?
O6 Cd2 O6 C3 -142.5(4) 2_656 . . . ?
O4 Cd2 O6 C3 128.8(4) 6_566 . . . ?
O4 Cd2 O6 C3 -60.7(4) 5_666 . . . ?
O2 Cd2 O6 Cd1 -69.71(11) . . . . ?
O2 Cd2 O6 Cd1 16.6(9) 2_656 . . . ?
O6 Cd2 O6 Cd1 118.08(11) 2_656 . . . ?
O4 Cd2 O6 Cd1 29.42(10) 6_566 . . . ?
O4 Cd2 O6 Cd1 -160.09(11) 5_666 . . . ?
O1 Cd1 O6 C3 -81.1(2) . . . . ?
O3 Cd1 O6 C3 -175.6(2) 6_566 . . . ?
N1 Cd1 O6 C3 8.5(3) . . . . ?
N4 Cd1 O6 C3 103.0(2) 7_557 . . . ?
O5 Cd1 O6 C3 2.5(2) . . . . ?
O4 Cd1 O6 C3 -169.4(2) 6_566 . . . ?
O1 Cd1 O6 Cd2 60.97(11) . . . . ?
O3 Cd1 O6 Cd2 -33.48(16) 6_566 . . . ?
N1 Cd1 O6 Cd2 150.58(16) . . . . ?
N4 Cd1 O6 Cd2 -114.87(11) 7_557 . . . ?
O5 Cd1 O6 Cd2 144.63(16) . . . . ?
O4 Cd1 O6 Cd2 -27.30(9) 6_566 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.156
_database_code_depnum_ccdc_archive 'CCDC 978607'
#######################################################################
#
#                 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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 Cd N4 O8'
_chemical_formula_weight         656.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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

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                   18.1077(18)
_cell_length_b                   15.6823(15)
_cell_length_c                   9.5487(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.563(5)
_cell_angle_gamma                90.00
_cell_volume                     2706.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.31

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8459
_exptl_absorpt_correction_T_max  0.8811
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            20563
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4772
_reflns_number_gt                4365
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+1.8095P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4772
_refine_ls_number_parameters     387
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.108
_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
C1 C 0.92382(14) 0.49698(18) 0.5083(3) 0.0356(6) Uani 1 1 d . . .
C2 C 1.33211(14) 0.87603(16) 0.2351(3) 0.0346(6) Uani 1 1 d . . .
H2 H 1.2833 0.8939 0.2395 0.042 Uiso 1 1 calc R . .
C3 C 0.84194(15) 0.49088(18) 0.5204(3) 0.0381(6) Uani 1 1 d . . .
C4 C 0.47909(17) 0.46697(18) 0.8702(3) 0.0439(7) Uani 1 1 d . . .
H4 H 0.4647 0.4444 0.7827 0.053 Uiso 1 1 calc R . .
C5 C 1.22172(14) 0.71423(17) 0.3606(3) 0.0358(6) Uani 1 1 d . . .
C6 C 1.31868(14) 0.80427(19) 0.4672(3) 0.0403(6) Uani 1 1 d . . .
H6A H 1.3408 0.7549 0.5145 0.048 Uiso 1 1 calc R . .
H6B H 1.3212 0.8514 0.5331 0.048 Uiso 1 1 calc R . .
C7 C 0.63483(16) 0.6643(2) 0.4685(3) 0.0466(7) Uani 1 1 d . . .
H7 H 0.6007 0.6528 0.5348 0.056 Uiso 1 1 calc R . .
C8 C 0.57148(17) 0.52931(17) 1.0269(3) 0.0430(7) Uani 1 1 d . . .
H8 H 0.6195 0.5490 1.0460 0.052 Uiso 1 1 calc R . .
C9 C 1.12102(16) 0.63857(18) 0.2243(3) 0.0420(6) Uani 1 1 d . . .
H9 H 1.1573 0.6050 0.1870 0.050 Uiso 1 1 calc R . .
C10 C 0.78757(15) 0.7124(2) 0.1584(3) 0.0537(8) Uani 1 1 d . . .
H10A H 0.7819 0.6674 0.0889 0.064 Uiso 1 1 calc R . .
H10B H 0.7767 0.7662 0.1114 0.064 Uiso 1 1 calc R . .
C11 C 1.36263(14) 0.82648(16) 0.3436(3) 0.0341(5) Uani 1 1 d . . .
C12 C 1.04754(16) 0.62405(19) 0.1847(3) 0.0456(7) Uani 1 1 d . . .
H12 H 1.0348 0.5807 0.1213 0.055 Uiso 1 1 calc R . .
C13 C 1.14123(14) 0.70247(17) 0.3188(3) 0.0368(6) Uani 1 1 d . . .
C14 C 0.73247(15) 0.69841(18) 0.2690(3) 0.0422(6) Uani 1 1 d . . .
C15 C 0.96545(16) 0.5579(2) 0.5817(3) 0.0507(7) Uani 1 1 d . . .
H15 H 0.9422 0.5976 0.6365 0.061 Uiso 1 1 calc R . .
C16 C 0.72527(15) 0.61897(18) 0.3293(3) 0.0429(6) Uani 1 1 d . . .
H16 H 0.7549 0.5750 0.2991 0.051 Uiso 1 1 calc R . .
C17 C 0.68867(17) 0.7629(2) 0.3157(3) 0.0517(8) Uani 1 1 d . . .
H17 H 0.6927 0.8178 0.2802 0.062 Uiso 1 1 calc R . .
C18 C 1.47296(16) 0.8243(2) 0.2200(3) 0.0580(9) Uani 1 1 d . . .
H18 H 1.5216 0.8068 0.2127 0.070 Uiso 1 1 calc R . .
C19 C 0.95883(16) 0.4396(2) 0.4259(3) 0.0490(7) Uani 1 1 d . . .
H19 H 0.9312 0.3989 0.3749 0.059 Uiso 1 1 calc R . .
C20 C 0.99269(16) 0.67310(19) 0.2380(3) 0.0438(7) Uani 1 1 d . . .
C21 C 1.43920(14) 0.87482(18) 0.1184(3) 0.0413(6) Uani 1 1 d . . .
H21 H 1.4659 0.8923 0.0434 0.050 Uiso 1 1 calc R . .
C22 C 0.91404(17) 0.6554(2) 0.1873(3) 0.0490(7) Uani 1 1 d . . .
C23 C 1.43436(16) 0.7994(2) 0.3336(3) 0.0525(8) Uani 1 1 d . . .
H23 H 1.4567 0.7646 0.4027 0.063 Uiso 1 1 calc R . .
C24 C 1.08623(16) 0.7513(2) 0.3735(3) 0.0535(8) Uani 1 1 d . . .
H24 H 1.0989 0.7942 0.4379 0.064 Uiso 1 1 calc R . .
C25 C 0.60526(19) 0.49431(19) 0.7823(3) 0.0476(7) Uani 1 1 d . . .
C26 C 0.63860(17) 0.7454(2) 0.4158(3) 0.0526(8) Uani 1 1 d . . .
H26 H 0.6080 0.7881 0.4469 0.063 Uiso 1 1 calc R . .
C27 C 1.01262(16) 0.7370(2) 0.3332(3) 0.0561(8) Uani 1 1 d . . .
H27 H 0.9762 0.7705 0.3703 0.067 Uiso 1 1 calc R . .
C28 C 0.55088(16) 0.49640(18) 0.8959(3) 0.0386(6) Uani 1 1 d . . .
Cd1 Cd 0.694555(10) 0.471848(11) 0.562437(18) 0.03199(8) Uani 1 1 d . . .
H1W H 0.851(3) 0.589(2) 0.781(4) 0.13(2) Uiso 1 1 d D . .
H2W H 0.889(2) 0.605(3) 0.893(5) 0.16(3) Uiso 1 1 d D . .
N1 N 0.67827(12) 0.60116(15) 0.4284(2) 0.0415(5) Uani 1 1 d . . .
N2 N 0.86390(13) 0.71341(17) 0.2165(3) 0.0506(6) Uani 1 1 d . . .
H2A H 0.8773 0.7540 0.2730 0.061 Uiso 1 1 calc R . .
N3 N 1.24165(12) 0.78598(14) 0.4274(2) 0.0380(5) Uani 1 1 d . . .
H3 H 1.2082 0.8222 0.4473 0.046 Uiso 1 1 calc R . .
N4 N 1.36880(11) 0.89973(13) 0.1242(2) 0.0338(5) Uani 1 1 d . . .
O1 O 0.67030(15) 0.51663(16) 0.8078(3) 0.0729(7) Uani 1 1 d . . .
O2 O 0.58226(14) 0.46970(19) 0.6642(2) 0.0766(8) Uani 1 1 d . . .
O3 O 0.89895(13) 0.59020(16) 0.1186(3) 0.0724(7) Uani 1 1 d . . .
O4 O 1.26824(10) 0.66007(12) 0.3328(2) 0.0445(5) Uani 1 1 d . . .
O5 O 0.80462(10) 0.44385(14) 0.4371(2) 0.0455(5) Uani 1 1 d . . .
O6 O 0.81175(10) 0.53204(13) 0.6148(2) 0.0463(5) Uani 1 1 d . . .
O7 O 0.85498(18) 0.62856(18) 0.8426(3) 0.0747(7) Uani 1 1 d D . .
O8 O 0.7856(2) 0.46702(18) 0.0372(4) 0.0709(9) Uani 0.80 1 d P . .
O10 O 0.8400(7) 0.4402(7) 0.1403(11) 0.056(3) Uani 0.20 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0264(13) 0.0477(15) 0.0327(13) 0.0029(11) 0.0035(10) -0.0043(12)
C2 0.0275(13) 0.0388(14) 0.0378(13) 0.0018(11) 0.0030(10) 0.0035(11)
C3 0.0277(14) 0.0494(16) 0.0377(14) 0.0056(12) 0.0045(11) -0.0030(12)
C4 0.0470(17) 0.0525(17) 0.0335(14) -0.0060(12) 0.0125(12) 0.0038(13)
C5 0.0315(14) 0.0392(14) 0.0372(13) 0.0068(11) 0.0077(11) 0.0007(12)
C6 0.0321(14) 0.0467(16) 0.0417(14) 0.0083(12) 0.0000(11) -0.0036(12)
C7 0.0325(15) 0.0608(19) 0.0466(15) -0.0055(14) 0.0035(12) 0.0055(13)
C8 0.0362(15) 0.0472(17) 0.0468(16) -0.0005(12) 0.0113(12) -0.0010(12)
C9 0.0403(16) 0.0450(16) 0.0412(14) 0.0013(12) 0.0059(12) 0.0041(13)
C10 0.0326(15) 0.073(2) 0.0546(18) 0.0213(16) -0.0021(13) -0.0032(15)
C11 0.0291(13) 0.0344(13) 0.0384(13) 0.0033(11) -0.0004(11) -0.0037(11)
C12 0.0485(17) 0.0451(16) 0.0426(15) -0.0014(12) -0.0016(13) -0.0013(13)
C13 0.0313(14) 0.0400(14) 0.0397(14) 0.0047(11) 0.0067(11) -0.0006(11)
C14 0.0307(14) 0.0493(17) 0.0455(15) 0.0074(13) -0.0066(12) -0.0012(12)
C15 0.0329(15) 0.0628(19) 0.0578(18) -0.0191(15) 0.0145(13) -0.0066(14)
C16 0.0362(15) 0.0455(16) 0.0476(15) 0.0013(12) 0.0080(12) 0.0066(12)
C17 0.0480(18) 0.0446(17) 0.0604(19) 0.0080(14) -0.0138(15) 0.0021(14)
C18 0.0250(14) 0.084(2) 0.065(2) 0.0241(18) 0.0074(13) 0.0111(15)
C19 0.0326(15) 0.0617(19) 0.0534(17) -0.0153(15) 0.0085(13) -0.0104(14)
C20 0.0375(15) 0.0506(17) 0.0426(14) 0.0069(13) -0.0020(12) -0.0052(13)
C21 0.0289(14) 0.0501(16) 0.0454(15) 0.0072(12) 0.0061(11) -0.0007(12)
C22 0.0443(17) 0.0555(19) 0.0463(16) 0.0104(14) -0.0049(13) -0.0077(15)
C23 0.0339(15) 0.066(2) 0.0569(18) 0.0264(15) -0.0008(13) 0.0075(14)
C24 0.0346(16) 0.0607(19) 0.0651(19) -0.0207(16) 0.0016(14) 0.0015(14)
C25 0.055(2) 0.0415(15) 0.0496(18) 0.0067(13) 0.0262(15) 0.0156(15)
C26 0.0470(18) 0.0489(18) 0.0608(19) -0.0058(15) -0.0064(15) 0.0187(15)
C27 0.0306(15) 0.069(2) 0.069(2) -0.0173(17) 0.0055(14) 0.0056(14)
C28 0.0403(16) 0.0378(14) 0.0398(14) 0.0058(11) 0.0177(12) 0.0085(12)
Cd1 0.02530(12) 0.03867(13) 0.03286(12) -0.00369(7) 0.00876(8) -0.00038(7)
N1 0.0365(12) 0.0434(13) 0.0453(13) 0.0000(10) 0.0086(10) -0.0004(10)
N2 0.0331(13) 0.0630(16) 0.0550(15) 0.0088(12) -0.0032(11) -0.0070(12)
N3 0.0299(12) 0.0380(12) 0.0466(12) 0.0028(10) 0.0074(10) 0.0008(9)
N4 0.0287(11) 0.0372(12) 0.0354(11) 0.0020(9) 0.0024(9) -0.0008(9)
O1 0.0602(17) 0.0762(17) 0.0876(18) -0.0151(13) 0.0473(14) -0.0148(13)
O2 0.0559(15) 0.135(3) 0.0410(13) -0.0064(13) 0.0210(11) 0.0199(15)
O3 0.0599(15) 0.0656(16) 0.0878(18) -0.0084(13) -0.0263(13) -0.0072(12)
O4 0.0368(11) 0.0400(10) 0.0579(12) 0.0038(9) 0.0128(9) 0.0066(9)
O5 0.0280(10) 0.0580(12) 0.0504(12) -0.0047(9) 0.0010(9) -0.0044(9)
O6 0.0273(10) 0.0634(13) 0.0491(11) -0.0062(9) 0.0104(9) -0.0031(9)
O7 0.092(2) 0.0694(17) 0.0633(16) -0.0111(14) 0.0093(15) -0.0099(15)
O8 0.083(2) 0.0557(18) 0.074(2) -0.0007(14) 0.0095(18) -0.0210(15)
O10 0.069(7) 0.049(6) 0.051(6) -0.011(5) 0.008(5) -0.023(6)

_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 C19 1.376(4) . ?
C1 C15 1.381(4) . ?
C1 C3 1.497(4) . ?
C2 N4 1.338(3) . ?
C2 C11 1.382(3) . ?
C2 H2 0.9300 . ?
C3 O5 1.251(3) . ?
C3 O6 1.261(3) . ?
C3 Cd1 2.740(3) . ?
C4 C8 1.385(4) 3_667 ?
C4 C28 1.387(4) . ?
C4 H4 0.9300 . ?
C5 O4 1.237(3) . ?
C5 N3 1.332(3) . ?
C5 C13 1.499(4) . ?
C6 N3 1.451(3) . ?
C6 C11 1.505(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N1 1.335(4) . ?
C7 C26 1.371(4) . ?
C7 H7 0.9300 . ?
C8 C28 1.383(4) . ?
C8 C4 1.385(4) 3_667 ?
C8 H8 0.9300 . ?
C9 C12 1.379(4) . ?
C9 C13 1.383(4) . ?
C9 H9 0.9300 . ?
C10 N2 1.457(3) . ?
C10 C14 1.513(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C23 1.375(4) . ?
C12 C20 1.378(4) . ?
C12 H12 0.9300 . ?
C13 C24 1.384(4) . ?
C14 C17 1.376(4) . ?
C14 C16 1.382(4) . ?
C15 C19 1.378(4) 3_766 ?
C15 H15 0.9300 . ?
C16 N1 1.341(3) . ?
C16 H16 0.9300 . ?
C17 C26 1.385(4) . ?
C17 H17 0.9300 . ?
C18 C21 1.367(4) . ?
C18 C23 1.383(4) . ?
C18 H18 0.9300 . ?
C19 C15 1.378(4) 3_766 ?
C19 H19 0.9300 . ?
C20 C27 1.386(4) . ?
C20 C22 1.502(4) . ?
C21 N4 1.338(3) . ?
C21 H21 0.9300 . ?
C22 O3 1.236(4) . ?
C22 N2 1.327(4) . ?
C23 H23 0.9300 . ?
C24 C27 1.382(4) . ?
C24 H24 0.9300 . ?
C25 O1 1.238(4) . ?
C25 O2 1.239(4) . ?
C25 C28 1.510(4) . ?
C25 Cd1 2.751(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
Cd1 O2 2.308(2) . ?
Cd1 O6 2.3480(19) . ?
Cd1 N4 2.349(2) 2_745 ?
Cd1 O4 2.3770(19) 3_766 ?
Cd1 N1 2.406(2) . ?
Cd1 O5 2.4276(19) . ?
Cd1 O1 2.511(2) . ?
N2 H2A 0.8600 . ?
N3 H3 0.8600 . ?
N4 Cd1 2.349(2) 2_755 ?
O4 Cd1 2.3770(19) 3_766 ?
O7 H1W 0.849(10) . ?
O7 H2W 0.848(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 C1 C15 119.1(3) . . ?
C19 C1 C3 119.7(2) . . ?
C15 C1 C3 121.1(3) . . ?
N4 C2 C11 123.7(2) . . ?
N4 C2 H2 118.2 . . ?
C11 C2 H2 118.2 . . ?
O5 C3 O6 121.0(2) . . ?
O5 C3 C1 119.1(2) . . ?
O6 C3 C1 119.8(2) . . ?
O5 C3 Cd1 62.38(14) . . ?
O6 C3 Cd1 58.76(14) . . ?
C1 C3 Cd1 175.21(19) . . ?
C8 C4 C28 121.0(3) 3_667 . ?
C8 C4 H4 119.5 3_667 . ?
C28 C4 H4 119.5 . . ?
O4 C5 N3 121.0(2) . . ?
O4 C5 C13 121.5(2) . . ?
N3 C5 C13 117.5(2) . . ?
N3 C6 C11 112.7(2) . . ?
N3 C6 H6A 109.0 . . ?
C11 C6 H6A 109.0 . . ?
N3 C6 H6B 109.0 . . ?
C11 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 C26 122.6(3) . . ?
N1 C7 H7 118.7 . . ?
C26 C7 H7 118.7 . . ?
C28 C8 C4 120.3(3) . 3_667 ?
C28 C8 H8 119.9 . . ?
C4 C8 H8 119.9 3_667 . ?
C12 C9 C13 120.7(3) . . ?
C12 C9 H9 119.7 . . ?
C13 C9 H9 119.7 . . ?
N2 C10 C14 112.8(2) . . ?
N2 C10 H10A 109.0 . . ?
C14 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C14 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C23 C11 C2 117.2(2) . . ?
C23 C11 C6 122.0(2) . . ?
C2 C11 C6 120.8(2) . . ?
C20 C12 C9 120.8(3) . . ?
C20 C12 H12 119.6 . . ?
C9 C12 H12 119.6 . . ?
C9 C13 C24 118.7(3) . . ?
C9 C13 C5 118.5(2) . . ?
C24 C13 C5 122.8(2) . . ?
C17 C14 C16 117.2(3) . . ?
C17 C14 C10 122.5(3) . . ?
C16 C14 C10 120.3(3) . . ?
C19 C15 C1 120.4(3) 3_766 . ?
C19 C15 H15 119.8 3_766 . ?
C1 C15 H15 119.8 . . ?
N1 C16 C14 124.2(3) . . ?
N1 C16 H16 117.9 . . ?
C14 C16 H16 117.9 . . ?
C14 C17 C26 119.5(3) . . ?
C14 C17 H17 120.2 . . ?
C26 C17 H17 120.2 . . ?
C21 C18 C23 119.6(3) . . ?
C21 C18 H18 120.2 . . ?
C23 C18 H18 120.2 . . ?
C1 C19 C15 120.4(3) . 3_766 ?
C1 C19 H19 119.8 . . ?
C15 C19 H19 119.8 3_766 . ?
C12 C20 C27 118.8(3) . . ?
C12 C20 C22 117.9(3) . . ?
C27 C20 C22 123.3(3) . . ?
N4 C21 C18 121.7(3) . . ?
N4 C21 H21 119.1 . . ?
C18 C21 H21 119.1 . . ?
O3 C22 N2 123.2(3) . . ?
O3 C22 C20 119.9(3) . . ?
N2 C22 C20 116.9(3) . . ?
C11 C23 C18 119.5(3) . . ?
C11 C23 H23 120.2 . . ?
C18 C23 H23 120.2 . . ?
C27 C24 C13 120.6(3) . . ?
C27 C24 H24 119.7 . . ?
C13 C24 H24 119.7 . . ?
O1 C25 O2 121.9(3) . . ?
O1 C25 C28 120.5(3) . . ?
O2 C25 C28 117.6(3) . . ?
O1 C25 Cd1 65.76(17) . . ?
O2 C25 Cd1 56.36(16) . . ?
C28 C25 Cd1 172.5(2) . . ?
C7 C26 C17 119.1(3) . . ?
C7 C26 H26 120.4 . . ?
C17 C26 H26 120.4 . . ?
C24 C27 C20 120.4(3) . . ?
C24 C27 H27 119.8 . . ?
C20 C27 H27 119.8 . . ?
C8 C28 C4 118.8(3) . . ?
C8 C28 C25 120.4(3) . . ?
C4 C28 C25 120.8(3) . . ?
O2 Cd1 O6 136.44(8) . . ?
O2 Cd1 N4 84.87(8) . 2_745 ?
O6 Cd1 N4 138.39(7) . 2_745 ?
O2 Cd1 O4 92.54(8) . 3_766 ?
O6 Cd1 O4 91.80(7) . 3_766 ?
N4 Cd1 O4 90.71(7) 2_745 3_766 ?
O2 Cd1 N1 98.87(9) . . ?
O6 Cd1 N1 81.59(7) . . ?
N4 Cd1 N1 87.96(7) 2_745 . ?
O4 Cd1 N1 168.35(7) 3_766 . ?
O2 Cd1 O5 167.62(9) . . ?
O6 Cd1 O5 54.47(7) . . ?
N4 Cd1 O5 85.20(7) 2_745 . ?
O4 Cd1 O5 80.21(7) 3_766 . ?
N1 Cd1 O5 88.14(7) . . ?
O2 Cd1 O1 53.24(9) . . ?
O6 Cd1 O1 84.09(8) . . ?
N4 Cd1 O1 137.49(8) 2_745 . ?
O4 Cd1 O1 84.97(8) 3_766 . ?
N1 Cd1 O1 103.76(8) . . ?
O5 Cd1 O1 135.00(8) . . ?
O2 Cd1 C3 162.78(9) . . ?
O6 Cd1 C3 27.33(8) . . ?
N4 Cd1 C3 112.06(8) 2_745 . ?
O4 Cd1 C3 84.45(7) 3_766 . ?
N1 Cd1 C3 85.33(8) . . ?
O5 Cd1 C3 27.18(7) . . ?
O1 Cd1 C3 109.56(9) . . ?
O2 Cd1 C25 26.56(10) . . ?
O6 Cd1 C25 110.63(9) . . ?
N4 Cd1 C25 110.98(9) 2_745 . ?
O4 Cd1 C25 87.42(8) 3_766 . ?
N1 Cd1 C25 103.86(8) . . ?
O5 Cd1 C25 159.85(9) . . ?
O1 Cd1 C25 26.73(9) . . ?
C3 Cd1 C25 136.22(10) . . ?
C7 N1 C16 117.3(2) . . ?
C7 N1 Cd1 121.82(19) . . ?
C16 N1 Cd1 119.26(18) . . ?
C22 N2 C10 123.9(3) . . ?
C22 N2 H2A 118.1 . . ?
C10 N2 H2A 118.1 . . ?
C5 N3 C6 121.3(2) . . ?
C5 N3 H3 119.3 . . ?
C6 N3 H3 119.3 . . ?
C21 N4 C2 118.2(2) . . ?
C21 N4 Cd1 122.10(17) . 2_755 ?
C2 N4 Cd1 119.44(16) . 2_755 ?
C25 O1 Cd1 87.5(2) . . ?
C25 O2 Cd1 97.1(2) . . ?
C5 O4 Cd1 133.34(17) . 3_766 ?
C3 O5 Cd1 90.44(16) . . ?
C3 O6 Cd1 93.91(16) . . ?
H1W O7 H2W 95.3(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 C1 C3 O5 -12.5(4) . . . . ?
C15 C1 C3 O5 169.3(3) . . . . ?
C19 C1 C3 O6 166.6(3) . . . . ?
C15 C1 C3 O6 -11.6(4) . . . . ?
C19 C1 C3 Cd1 95(2) . . . . ?
C15 C1 C3 Cd1 -83(3) . . . . ?
N4 C2 C11 C23 -1.2(4) . . . . ?
N4 C2 C11 C6 178.3(2) . . . . ?
N3 C6 C11 C23 -141.5(3) . . . . ?
N3 C6 C11 C2 39.0(4) . . . . ?
C13 C9 C12 C20 0.3(4) . . . . ?
C12 C9 C13 C24 0.3(4) . . . . ?
C12 C9 C13 C5 178.6(2) . . . . ?
O4 C5 C13 C9 -12.8(4) . . . . ?
N3 C5 C13 C9 166.3(2) . . . . ?
O4 C5 C13 C24 165.5(3) . . . . ?
N3 C5 C13 C24 -15.5(4) . . . . ?
N2 C10 C14 C17 105.9(3) . . . . ?
N2 C10 C14 C16 -73.1(4) . . . . ?
C19 C1 C15 C19 -1.1(5) . . . 3_766 ?
C3 C1 C15 C19 177.2(3) . . . 3_766 ?
C17 C14 C16 N1 0.6(4) . . . . ?
C10 C14 C16 N1 179.6(3) . . . . ?
C16 C14 C17 C26 -1.9(4) . . . . ?
C10 C14 C17 C26 179.1(3) . . . . ?
C15 C1 C19 C15 1.1(5) . . . 3_766 ?
C3 C1 C19 C15 -177.2(3) . . . 3_766 ?
C9 C12 C20 C27 -0.5(4) . . . . ?
C9 C12 C20 C22 178.3(3) . . . . ?
C23 C18 C21 N4 -1.4(5) . . . . ?
C12 C20 C22 O3 11.7(4) . . . . ?
C27 C20 C22 O3 -169.6(3) . . . . ?
C12 C20 C22 N2 -166.5(3) . . . . ?
C27 C20 C22 N2 12.2(4) . . . . ?
C2 C11 C23 C18 1.8(5) . . . . ?
C6 C11 C23 C18 -177.7(3) . . . . ?
C21 C18 C23 C11 -0.6(5) . . . . ?
C9 C13 C24 C27 -0.6(5) . . . . ?
C5 C13 C24 C27 -178.9(3) . . . . ?
N1 C7 C26 C17 0.8(4) . . . . ?
C14 C17 C26 C7 1.3(4) . . . . ?
C13 C24 C27 C20 0.4(5) . . . . ?
C12 C20 C27 C24 0.2(5) . . . . ?
C22 C20 C27 C24 -178.5(3) . . . . ?
C4 C8 C28 C4 -0.4(5) 3_667 . . . ?
C4 C8 C28 C25 178.4(3) 3_667 . . . ?
C8 C4 C28 C8 0.4(5) 3_667 . . . ?
C8 C4 C28 C25 -178.4(3) 3_667 . . . ?
O1 C25 C28 C8 4.9(4) . . . . ?
O2 C25 C28 C8 -175.0(3) . . . . ?
Cd1 C25 C28 C8 150.1(15) . . . . ?
O1 C25 C28 C4 -176.3(3) . . . . ?
O2 C25 C28 C4 3.7(4) . . . . ?
Cd1 C25 C28 C4 -31.2(18) . . . . ?
O5 C3 Cd1 O2 160.0(3) . . . . ?
O6 C3 Cd1 O2 -24.3(4) . . . . ?
C1 C3 Cd1 O2 50(3) . . . . ?
O5 C3 Cd1 O6 -175.7(3) . . . . ?
C1 C3 Cd1 O6 74(2) . . . . ?
O5 C3 Cd1 N4 -9.14(19) . . . 2_745 ?
O6 C3 Cd1 N4 166.59(15) . . . 2_745 ?
C1 C3 Cd1 N4 -119(2) . . . 2_745 ?
O5 C3 Cd1 O4 79.37(17) . . . 3_766 ?
O6 C3 Cd1 O4 -104.89(17) . . . 3_766 ?
C1 C3 Cd1 O4 -30(2) . . . 3_766 ?
O5 C3 Cd1 N1 -95.03(17) . . . . ?
O6 C3 Cd1 N1 80.70(17) . . . . ?
C1 C3 Cd1 N1 155(2) . . . . ?
O6 C3 Cd1 O5 175.7(3) . . . . ?
C1 C3 Cd1 O5 -110(3) . . . . ?
O5 C3 Cd1 O1 162.01(16) . . . . ?
O6 C3 Cd1 O1 -22.26(18) . . . . ?
C1 C3 Cd1 O1 52(2) . . . . ?
O5 C3 Cd1 C25 159.77(15) . . . . ?
O6 C3 Cd1 C25 -24.5(2) . . . . ?
C1 C3 Cd1 C25 50(3) . . . . ?
O1 C25 Cd1 O2 -175.2(3) . . . . ?
C28 C25 Cd1 O2 37.5(16) . . . . ?
O1 C25 Cd1 O6 -7.0(2) . . . . ?
O2 C25 Cd1 O6 168.1(2) . . . . ?
C28 C25 Cd1 O6 -154.3(16) . . . . ?
O1 C25 Cd1 N4 173.69(18) . . . 2_745 ?
O2 C25 Cd1 N4 -11.1(2) . . . 2_745 ?
C28 C25 Cd1 N4 26.4(16) . . . 2_745 ?
O1 C25 Cd1 O4 83.92(19) . . . 3_766 ?
O2 C25 Cd1 O4 -100.9(2) . . . 3_766 ?
C28 C25 Cd1 O4 -63.4(16) . . . 3_766 ?
O1 C25 Cd1 N1 -93.1(2) . . . . ?
O2 C25 Cd1 N1 82.0(2) . . . . ?
C28 C25 Cd1 N1 119.6(16) . . . . ?
O1 C25 Cd1 O5 32.0(4) . . . . ?
O2 C25 Cd1 O5 -152.8(2) . . . . ?
C28 C25 Cd1 O5 -115.3(16) . . . . ?
O2 C25 Cd1 O1 175.2(3) . . . . ?
C28 C25 Cd1 O1 -147.3(17) . . . . ?
O1 C25 Cd1 C3 4.7(2) . . . . ?
O2 C25 Cd1 C3 179.87(19) . . . . ?
C28 C25 Cd1 C3 -142.6(16) . . . . ?
C26 C7 N1 C16 -2.2(4) . . . . ?
C26 C7 N1 Cd1 163.3(2) . . . . ?
C14 C16 N1 C7 1.5(4) . . . . ?
C14 C16 N1 Cd1 -164.4(2) . . . . ?
O2 Cd1 N1 C7 28.0(2) . . . . ?
O6 Cd1 N1 C7 -107.9(2) . . . . ?
N4 Cd1 N1 C7 112.5(2) 2_745 . . . ?
O4 Cd1 N1 C7 -163.9(3) 3_766 . . . ?
O5 Cd1 N1 C7 -162.3(2) . . . . ?
O1 Cd1 N1 C7 -26.2(2) . . . . ?
C3 Cd1 N1 C7 -135.2(2) . . . . ?
C25 Cd1 N1 C7 1.4(2) . . . . ?
O2 Cd1 N1 C16 -166.8(2) . . . . ?
O6 Cd1 N1 C16 57.3(2) . . . . ?
N4 Cd1 N1 C16 -82.3(2) 2_745 . . . ?
O4 Cd1 N1 C16 1.3(5) 3_766 . . . ?
O5 Cd1 N1 C16 2.9(2) . . . . ?
O1 Cd1 N1 C16 139.0(2) . . . . ?
C3 Cd1 N1 C16 30.0(2) . . . . ?
C25 Cd1 N1 C16 166.5(2) . . . . ?
O3 C22 N2 C10 -7.3(5) . . . . ?
C20 C22 N2 C10 170.9(2) . . . . ?
C14 C10 N2 C22 114.8(3) . . . . ?
O4 C5 N3 C6 1.4(4) . . . . ?
C13 C5 N3 C6 -177.7(2) . . . . ?
C11 C6 N3 C5 72.3(3) . . . . ?
C18 C21 N4 C2 2.0(4) . . . . ?
C18 C21 N4 Cd1 -172.2(2) . . . 2_755 ?
C11 C2 N4 C21 -0.7(4) . . . . ?
C11 C2 N4 Cd1 173.66(19) . . . 2_755 ?
O2 C25 O1 Cd1 -4.7(3) . . . . ?
C28 C25 O1 Cd1 175.3(2) . . . . ?
O2 Cd1 O1 C25 2.69(18) . . . . ?
O6 Cd1 O1 C25 173.4(2) . . . . ?
N4 Cd1 O1 C25 -8.7(3) 2_745 . . . ?
O4 Cd1 O1 C25 -94.28(19) 3_766 . . . ?
N1 Cd1 O1 C25 93.56(19) . . . . ?
O5 Cd1 O1 C25 -165.05(17) . . . . ?
C3 Cd1 O1 C25 -176.56(18) . . . . ?
O1 C25 O2 Cd1 5.2(4) . . . . ?
C28 C25 O2 Cd1 -174.9(2) . . . . ?
O6 Cd1 O2 C25 -16.2(3) . . . . ?
N4 Cd1 O2 C25 169.6(2) 2_745 . . . ?
O4 Cd1 O2 C25 79.1(2) 3_766 . . . ?
N1 Cd1 O2 C25 -103.3(2) . . . . ?
O5 Cd1 O2 C25 132.8(3) . . . . ?
O1 Cd1 O2 C25 -2.70(18) . . . . ?
C3 Cd1 O2 C25 -0.3(5) . . . . ?
N3 C5 O4 Cd1 101.0(3) . . . 3_766 ?
C13 C5 O4 Cd1 -80.0(3) . . . 3_766 ?
O6 C3 O5 Cd1 -4.3(3) . . . . ?
C1 C3 O5 Cd1 174.8(2) . . . . ?
O2 Cd1 O5 C3 -151.8(3) . . . . ?
O6 Cd1 O5 C3 2.40(16) . . . . ?
N4 Cd1 O5 C3 171.50(17) 2_745 . . . ?
O4 Cd1 O5 C3 -96.94(17) 3_766 . . . ?
N1 Cd1 O5 C3 83.40(17) . . . . ?
O1 Cd1 O5 C3 -24.3(2) . . . . ?
C25 Cd1 O5 C3 -44.0(3) . . . . ?
O5 C3 O6 Cd1 4.4(3) . . . . ?
C1 C3 O6 Cd1 -174.7(2) . . . . ?
O2 Cd1 O6 C3 169.82(17) . . . . ?
N4 Cd1 O6 C3 -18.9(2) 2_745 . . . ?
O4 Cd1 O6 C3 74.23(17) 3_766 . . . ?
N1 Cd1 O6 C3 -96.13(17) . . . . ?
O5 Cd1 O6 C3 -2.39(15) . . . . ?
O1 Cd1 O6 C3 158.97(18) . . . . ?
C25 Cd1 O6 C3 162.15(16) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.059
_database_code_depnum_ccdc_archive 'CCDC 978608'