# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_xb6522_0m



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            
'C15 H14 Cd N6 O5'

_chemical_formula_weight         470.72



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source










C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   17.7765(14)

_cell_length_b                   10.2326(8)

_cell_length_c                   20.9614(17)

_cell_angle_alpha                90.00

_cell_angle_beta                 108.6810(10)

_cell_angle_gamma                90.00

_cell_volume                     3612.0(5)

_cell_formula_units_Z            8

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    1843

_cell_measurement_theta_min      2.42

_cell_measurement_theta_max      22.63



_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.32

_exptl_crystal_size_mid          0.15

_exptl_crystal_size_min          0.11

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.731

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1872

_exptl_absorpt_coefficient_mu    1.249

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6906

_exptl_absorpt_correction_T_max  0.8748

_exptl_absorpt_process_details   sadabs



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      296(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'

_diffrn_measurement_method       '\f and \w scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         0

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            9140

_diffrn_reflns_av_R_equivalents  0.0416

_diffrn_reflns_av_sigmaI/netI    0.0515

_diffrn_reflns_limit_h_min       -21

_diffrn_reflns_limit_h_max       21

_diffrn_reflns_limit_k_min       -6

_diffrn_reflns_limit_k_max       12

_diffrn_reflns_limit_l_min       -25

_diffrn_reflns_limit_l_max       24

_diffrn_reflns_theta_min         2.05

_diffrn_reflns_theta_max         25.50

_reflns_number_total             3365

_reflns_number_gt                2684

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker APEX2'

_computing_cell_refinement       'Bruker SAINT'

_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^)+(0.0728P)^2^+3.9361P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         3365

_refine_ls_number_parameters     244

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0480

_refine_ls_R_factor_gt           0.0371

_refine_ls_wR_factor_ref         0.1311

_refine_ls_wR_factor_gt          0.1254

_refine_ls_goodness_of_fit_ref   1.055

_refine_ls_restrained_S_all      1.055

_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










































O5 O 0.4963(3) 0.9152(5) 0.1112(3) 0.0665(15) Uani 1 1 d . . .
H6W H 0.4755 0.9712 0.1283 0.100 Uiso 1 1 d R . .
H5W H 0.4556 0.8788 0.0753 0.100 Uiso 1 1 d R . .
C1 C 0.0916(3) 0.2850(6) -0.2005(3) 0.0400(14) Uani 1 1 d . . .
H1 H 0.0714 0.3195 -0.2437 0.048 Uiso 1 1 calc R . .
C2 C 0.1414(4) 0.1798(6) -0.1901(3) 0.0407(15) Uani 1 1 d . . .
H2 H 0.1534 0.1449 -0.2267 0.049 Uiso 1 1 calc R . .
C3 C 0.1526(3) 0.1794(5) -0.0793(3) 0.0271(11) Uani 1 1 d . . .
C4 C 0.1020(3) 0.2861(6) -0.0900(3) 0.0345(13) Uani 1 1 d . . .
H4 H 0.0894 0.3213 -0.0538 0.041 Uiso 1 1 calc R . .
C5 C 0.1873(3) 0.1179(5) -0.0131(3) 0.0256(11) Uani 1 1 d . . .
C6 C 0.2171(3) 0.0678(5) 0.0889(2) 0.0261(12) Uani 1 1 d . . .
C7 C 0.2263(3) 0.0652(5) 0.1610(3) 0.0283(12) Uani 1 1 d . . .
C8 C 0.1795(3) 0.1386(6) 0.1885(3) 0.0341(13) Uani 1 1 d . . .
H8 H 0.1382 0.1890 0.1611 0.041 Uiso 1 1 calc R . .
C9 C 0.1947(4) 0.1365(6) 0.2574(3) 0.0379(14) Uani 1 1 d . . .
H9 H 0.1620 0.1852 0.2752 0.046 Uiso 1 1 calc R . .
C10 C 0.2983(4) -0.0036(6) 0.2728(3) 0.0366(14) Uani 1 1 d . . .
H10 H 0.3391 -0.0534 0.3013 0.044 Uiso 1 1 calc R . .
C11 C 0.2867(4) -0.0077(6) 0.2049(3) 0.0379(14) Uani 1 1 d . . .
H11 H 0.3193 -0.0594 0.1884 0.045 Uiso 1 1 calc R . .
C12 C 0.3998(3) -0.2714(5) -0.0423(3) 0.0345(13) Uani 1 1 d . . .
C13 C 0.4531(3) -0.3883(5) -0.0199(3) 0.0282(12) Uani 1 1 d . . .
C14 C 0.4764(3) -0.4603(6) -0.0664(3) 0.0328(13) Uani 1 1 d . . .
H14 H 0.4607 -0.4339 -0.1112 0.039 Uiso 1 1 calc R . .
C15 C 0.4775(3) -0.4291(5) 0.0469(3) 0.0334(13) Uani 1 1 d . . .
H15 H 0.4627 -0.3814 0.0787 0.040 Uiso 1 1 calc R . .
Cd1 Cd 0.28328(2) -0.07525(4) -0.083804(17) 0.02673(17) Uani 1 1 d . . .
N1 N 0.1731(3) 0.1256(5) -0.1302(2) 0.0359(11) Uani 1 1 d . . .
N2 N 0.0708(3) 0.3399(5) -0.1511(2) 0.0401(12) Uani 1 1 d . . .
N3 N 0.1745(3) 0.1572(4) 0.0441(2) 0.0267(10) Uani 1 1 d . . .
N4 N 0.2346(3) 0.0142(4) -0.0047(2) 0.0270(10) Uani 1 1 d . . .
N5 N 0.2539(3) -0.0195(4) 0.0620(2) 0.0292(10) Uani 1 1 d . . .
N6 N 0.2537(3) 0.0685(4) 0.2997(2) 0.0319(11) Uani 1 1 d . . .
O1 O 0.3753(2) 0.0912(4) -0.0676(2) 0.0396(10) Uani 1 1 d . . .
H1W H 0.4032 0.0796 -0.0933 0.059 Uiso 0.50 1 d PR . .
H2W H 0.3511 0.1639 -0.0768 0.059 Uiso 0.50 1 d PR . .
O2 O 0.1867(2) -0.2347(3) -0.09931(18) 0.0332(9) Uani 1 1 d . . .
H3W H 0.2115 -0.3064 -0.0879 0.050 Uiso 1 1 d R . .
H4W H 0.1607 -0.2346 -0.0716 0.050 Uiso 1 1 d R . .
O3 O 0.3781(2) -0.2074(4) 0.0008(2) 0.0400(10) Uani 1 1 d . . .
O4 O 0.3760(3) -0.2407(5) -0.1029(2) 0.0563(13) Uani 1 1 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



























O5 0.046(3) 0.065(3) 0.090(4) -0.024(3) 0.023(3) 0.002(2)
C1 0.034(3) 0.056(4) 0.026(3) 0.007(3) 0.003(2) -0.001(3)
C2 0.044(4) 0.052(4) 0.026(3) -0.002(3) 0.010(3) -0.004(3)
C3 0.031(3) 0.029(3) 0.025(3) -0.004(2) 0.014(2) -0.005(2)
C4 0.039(3) 0.036(3) 0.029(3) 0.000(2) 0.012(3) 0.006(2)
C5 0.026(3) 0.024(3) 0.028(3) -0.001(2) 0.010(2) -0.002(2)
C6 0.030(3) 0.023(3) 0.025(3) -0.003(2) 0.009(2) -0.004(2)
C7 0.038(3) 0.023(3) 0.026(3) -0.001(2) 0.014(2) -0.002(2)
C8 0.041(3) 0.035(3) 0.029(3) 0.000(2) 0.015(3) 0.005(3)
C9 0.053(4) 0.037(3) 0.028(3) -0.006(3) 0.018(3) 0.003(3)
C10 0.045(4) 0.038(3) 0.026(3) 0.004(2) 0.010(3) 0.006(3)
C11 0.053(4) 0.035(3) 0.030(3) 0.004(3) 0.019(3) 0.012(3)
C12 0.031(3) 0.024(3) 0.048(4) 0.005(3) 0.013(3) 0.004(2)
C13 0.027(3) 0.023(3) 0.035(3) 0.003(2) 0.011(2) 0.002(2)
C14 0.033(3) 0.035(3) 0.032(3) 0.001(2) 0.012(2) 0.001(2)
C15 0.030(3) 0.032(3) 0.042(3) -0.001(2) 0.017(3) 0.004(2)
Cd1 0.0362(3) 0.0250(2) 0.0205(2) 0.00150(15) 0.01122(17) 0.00541(16)
N1 0.042(3) 0.040(3) 0.025(3) 0.001(2) 0.011(2) 0.005(2)
N2 0.037(3) 0.042(3) 0.037(3) 0.008(2) 0.006(2) 0.008(2)
N3 0.033(3) 0.024(2) 0.023(2) -0.0017(18) 0.0084(19) 0.0024(18)
N4 0.038(3) 0.025(2) 0.021(2) 0.0023(18) 0.013(2) 0.0077(19)
N5 0.040(3) 0.027(2) 0.021(2) 0.0023(19) 0.010(2) 0.002(2)
N6 0.044(3) 0.033(3) 0.021(2) -0.0010(19) 0.012(2) -0.006(2)
O1 0.045(2) 0.031(2) 0.049(3) -0.0045(18) 0.023(2) -0.0021(17)
O2 0.043(2) 0.024(2) 0.036(2) 0.0025(17) 0.0176(18) 0.0038(16)
O3 0.042(2) 0.030(2) 0.055(3) 0.0063(19) 0.024(2) 0.0107(18)
O4 0.066(3) 0.050(3) 0.047(3) 0.013(2) 0.010(2) 0.031(2)



_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
















































O5 H6W 0.8241 . ?
O5 H5W 0.9386 . ?
C1 N2 1.330(7) . ?
C1 C2 1.366(8) . ?
C1 H1 0.9300 . ?
C2 N1 1.324(7) . ?
C2 H2 0.9300 . ?
C3 N1 1.350(6) . ?
C3 C4 1.387(7) . ?
C3 C5 1.467(7) . ?
C4 N2 1.340(7) . ?
C4 H4 0.9300 . ?
C5 N4 1.329(7) . ?
C5 N3 1.353(6) . ?
C6 N5 1.335(6) . ?
C6 N3 1.355(6) . ?
C6 C7 1.466(7) . ?
C7 C8 1.378(7) . ?
C7 C11 1.387(8) . ?
C8 C9 1.381(8) . ?
C8 H8 0.9300 . ?
C9 N6 1.332(7) . ?
C9 H9 0.9300 . ?
C10 N6 1.334(7) . ?
C10 C11 1.370(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 O4 1.245(7) . ?
C12 O3 1.271(7) . ?
C12 C13 1.504(7) . ?
C13 C14 1.386(7) . ?
C13 C15 1.391(8) . ?
C14 C15 1.380(7) 5_645 ?
C14 H14 0.9300 . ?
C15 C14 1.380(7) 5_645 ?
C15 H15 0.9300 . ?
Cd1 N4 2.293(4) . ?
Cd1 O1 2.310(4) . ?
Cd1 O2 2.315(4) . ?
Cd1 N6 2.329(4) 6 ?
Cd1 O3 2.430(4) . ?
Cd1 O4 2.483(4) . ?
N4 N5 1.373(6) . ?
N6 Cd1 2.329(4) 6_556 ?
O1 H1W 0.8500 . ?
O1 H2W 0.8500 . ?
O2 H3W 0.8499 . ?
O2 H4W 0.8501 . ?



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















































































H6W O5 H5W 106.6 . . ?
N2 C1 C2 122.4(5) . . ?
N2 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
N1 C2 C1 122.6(6) . . ?
N1 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
N1 C3 C4 121.2(5) . . ?
N1 C3 C5 115.7(5) . . ?
C4 C3 C5 123.1(5) . . ?
N2 C4 C3 121.8(5) . . ?
N2 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
N4 C5 N3 113.5(4) . . ?
N4 C5 C3 121.6(4) . . ?
N3 C5 C3 124.9(5) . . ?
N5 C6 N3 113.6(4) . . ?
N5 C6 C7 121.0(5) . . ?
N3 C6 C7 125.4(5) . . ?
C8 C7 C11 117.2(5) . . ?
C8 C7 C6 122.6(5) . . ?
C11 C7 C6 120.1(5) . . ?
C9 C8 C7 119.1(5) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
N6 C9 C8 123.6(5) . . ?
N6 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
N6 C10 C11 122.9(5) . . ?
N6 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C7 120.0(5) . . ?
C10 C11 H11 120.0 . . ?
C7 C11 H11 120.0 . . ?
O4 C12 O3 120.9(5) . . ?
O4 C12 C13 119.5(5) . . ?
O3 C12 C13 119.5(5) . . ?
C14 C13 C15 118.7(5) . . ?
C14 C13 C12 120.3(5) . . ?
C15 C13 C12 121.0(5) . . ?
C15 C14 C13 120.7(5) 5_645 . ?
C15 C14 H14 119.6 5_645 . ?
C13 C14 H14 119.6 . . ?
C14 C15 C13 120.5(5) 5_645 . ?
C14 C15 H15 119.7 5_645 . ?
C13 C15 H15 119.7 . . ?
N4 Cd1 O1 90.72(15) . . ?
N4 Cd1 O2 87.02(14) . . ?
O1 Cd1 O2 177.19(13) . . ?
N4 Cd1 N6 137.38(15) . 6 ?
O1 Cd1 N6 92.52(16) . 6 ?
O2 Cd1 N6 88.02(15) . 6 ?
N4 Cd1 O3 91.65(14) . . ?
O1 Cd1 O3 90.58(14) . . ?
O2 Cd1 O3 91.16(13) . . ?
N6 Cd1 O3 130.77(14) 6 . ?
N4 Cd1 O4 144.39(15) . . ?
O1 Cd1 O4 92.93(16) . . ?
O2 Cd1 O4 89.88(15) . . ?
N6 Cd1 O4 77.85(15) 6 . ?
O3 Cd1 O4 52.93(14) . . ?
C2 N1 C3 116.0(5) . . ?
C1 N2 C4 115.9(5) . . ?
C6 N3 C5 101.5(4) . . ?
C5 N4 N5 106.1(4) . . ?
C5 N4 Cd1 126.3(3) . . ?
N5 N4 Cd1 127.3(3) . . ?
C6 N5 N4 105.4(4) . . ?
C9 N6 C10 117.1(5) . . ?
C9 N6 Cd1 123.2(4) . 6_556 ?
C10 N6 Cd1 119.7(4) . 6_556 ?
Cd1 O1 H1W 109.5 . . ?
Cd1 O1 H2W 109.3 . . ?
H1W O1 H2W 109.5 . . ?
Cd1 O2 H3W 105.9 . . ?
Cd1 O2 H4W 116.3 . . ?
H3W O2 H4W 98.9 . . ?
C12 O3 Cd1 93.7(3) . . ?
C12 O4 Cd1 91.9(3) . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag






































































N2 C1 C2 N1 -0.6(10) . . . . ?
N1 C3 C4 N2 0.4(9) . . . . ?
C5 C3 C4 N2 -179.6(5) . . . . ?
N1 C3 C5 N4 -1.3(7) . . . . ?
C4 C3 C5 N4 178.8(5) . . . . ?
N1 C3 C5 N3 179.8(5) . . . . ?
C4 C3 C5 N3 -0.2(8) . . . . ?
N5 C6 C7 C8 -168.9(5) . . . . ?
N3 C6 C7 C8 13.4(8) . . . . ?
N5 C6 C7 C11 14.7(8) . . . . ?
N3 C6 C7 C11 -163.1(5) . . . . ?
C11 C7 C8 C9 0.2(8) . . . . ?
C6 C7 C8 C9 -176.4(5) . . . . ?
C7 C8 C9 N6 1.2(9) . . . . ?
N6 C10 C11 C7 0.0(9) . . . . ?
C8 C7 C11 C10 -0.7(9) . . . . ?
C6 C7 C11 C10 175.9(5) . . . . ?
O4 C12 C13 C14 0.8(8) . . . . ?
O3 C12 C13 C14 179.0(5) . . . . ?
O4 C12 C13 C15 -176.8(6) . . . . ?
O3 C12 C13 C15 1.4(8) . . . . ?
C15 C13 C14 C15 0.4(9) . . . 5_645 ?
C12 C13 C14 C15 -177.2(5) . . . 5_645 ?
C14 C13 C15 C14 -0.4(9) . . . 5_645 ?
C12 C13 C15 C14 177.2(5) . . . 5_645 ?
C1 C2 N1 C3 0.8(9) . . . . ?
C4 C3 N1 C2 -0.8(8) . . . . ?
C5 C3 N1 C2 179.3(5) . . . . ?
C2 C1 N2 C4 0.2(9) . . . . ?
C3 C4 N2 C1 -0.2(8) . . . . ?
N5 C6 N3 C5 0.4(6) . . . . ?
C7 C6 N3 C5 178.3(5) . . . . ?
N4 C5 N3 C6 -0.8(6) . . . . ?
C3 C5 N3 C6 178.3(5) . . . . ?
N3 C5 N4 N5 0.8(6) . . . . ?
C3 C5 N4 N5 -178.2(4) . . . . ?
N3 C5 N4 Cd1 -173.5(3) . . . . ?
C3 C5 N4 Cd1 7.4(7) . . . . ?
O1 Cd1 N4 C5 76.5(4) . . . . ?
O2 Cd1 N4 C5 -101.9(4) . . . . ?
N6 Cd1 N4 C5 -18.0(6) 6 . . . ?
O3 Cd1 N4 C5 167.1(4) . . . . ?
O4 Cd1 N4 C5 172.5(4) . . . . ?
O1 Cd1 N4 N5 -96.7(4) . . . . ?
O2 Cd1 N4 N5 84.9(4) . . . . ?
N6 Cd1 N4 N5 168.8(4) 6 . . . ?
O3 Cd1 N4 N5 -6.1(4) . . . . ?
O4 Cd1 N4 N5 -0.7(6) . . . . ?
N3 C6 N5 N4 0.1(6) . . . . ?
C7 C6 N5 N4 -178.0(4) . . . . ?
C5 N4 N5 C6 -0.5(5) . . . . ?
Cd1 N4 N5 C6 173.8(3) . . . . ?
C8 C9 N6 C10 -1.9(9) . . . . ?
C8 C9 N6 Cd1 176.3(4) . . . 6_556 ?
C11 C10 N6 C9 1.3(9) . . . . ?
C11 C10 N6 Cd1 -177.0(5) . . . 6_556 ?
O4 C12 O3 Cd1 7.0(6) . . . . ?
C13 C12 O3 Cd1 -171.2(4) . . . . ?
N4 Cd1 O3 C12 172.2(3) . . . . ?
O1 Cd1 O3 C12 -97.0(3) . . . . ?
O2 Cd1 O3 C12 85.2(3) . . . . ?
N6 Cd1 O3 C12 -3.2(4) 6 . . . ?
O4 Cd1 O3 C12 -3.8(3) . . . . ?
O3 C12 O4 Cd1 -6.9(6) . . . . ?
C13 C12 O4 Cd1 171.3(4) . . . . ?
N4 Cd1 O4 C12 -3.0(5) . . . . ?
O1 Cd1 O4 C12 92.4(4) . . . . ?
O2 Cd1 O4 C12 -87.7(4) . . . . ?
N6 Cd1 O4 C12 -175.7(4) 6 . . . ?
O3 Cd1 O4 C12 3.9(3) . . . . ?



loop_

_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A






O2 H4W O3 0.85 1.92 2.731(5) 159.4 7_545
O2 H3W N5 0.85 1.91 2.743(6) 168.0 7_545
O1 H2W N3 0.85 2.05 2.816(6) 148.7 7
O1 H1W O5 0.85 1.94 2.719(6) 151.6 5_665
O5 H5W O3 0.94 1.93 2.869(7) 175.1 1_565
O5 H6W N2 0.82 2.21 3.007(7) 162.2 7_565



_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.996

_refine_diff_density_max         0.546

_refine_diff_density_min         -0.598

_refine_diff_density_rms         0.162

_database_code_depnum_ccdc_archive 'CCDC 947863'
#######################################################################
#
#                 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_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H26 Cd3 N12 O10'
_chemical_formula_weight         1147.91

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   8.817(3)
_cell_length_b                   35.043(11)
_cell_length_c                   14.690(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.574(14)
_cell_angle_gamma                90.00
_cell_volume                     3867(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7535
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.20

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_T_max  0.7150
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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_decay_%        ?
_diffrn_reflns_number            28748
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7199
_reflns_number_gt                5798
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0273P)^2^+4.8406P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7199
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0607
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.14074(3) 0.651643(7) 0.45750(2) 0.02680(7) Uani 1 1 d . . .
Cd2 Cd 1.21297(3) 0.650815(7) 0.20342(2) 0.02962(8) Uani 1 1 d . . .
Cd3 Cd 1.45039(3) 0.501116(7) 1.121133(19) 0.02401(7) Uani 1 1 d . . .
O1 O 1.2708(4) 0.55002(8) 1.0217(2) 0.0418(7) Uani 1 1 d . . .
O2 O 1.3625(4) 0.53004(8) 0.9173(2) 0.0477(7) Uani 1 1 d . . .
O3 O 0.9823(4) 0.65664(9) 0.5484(2) 0.0626(10) Uani 1 1 d . . .
O4 O 1.2043(4) 0.61685(8) 0.6021(2) 0.0489(8) Uani 1 1 d . . .
O5 O 1.4252(3) 0.60646(7) 0.30540(19) 0.0346(6) Uani 1 1 d . . .
O6 O 1.2937(3) 0.62390(7) 0.3900(2) 0.0394(6) Uani 1 1 d . . .
O7 O 1.4428(4) 0.53520(8) 0.7167(2) 0.0464(7) Uani 1 1 d . . .
O8 O 1.6878(4) 0.50210(8) 0.7825(2) 0.0462(7) Uani 1 1 d . . .
O9 O 0.0006(19) 0.7844(4) 0.2041(12) 0.078(4) Uani 0.25 1 d P . .
H9A H 0.0704 0.7959 0.1897 0.094 Uiso 0.25 1 d PR . .
H9B H -0.0707 0.7675 0.1616 0.094 Uiso 0.25 1 d PR . .
O10 O 0.042(2) 0.8092(5) 0.3962(12) 0.092(5) Uani 0.25 1 d P . .
H10A H 0.0346 0.8330 0.3830 0.137 Uiso 0.25 1 d PR . .
H10B H 0.0017 0.7967 0.3384 0.137 Uiso 0.25 1 d PR . .
O11 O 1.2868(3) 0.64144(8) 0.0753(2) 0.0448(7) Uani 1 1 d . . .
H5W H 1.2665 0.6176 0.0680 0.067 Uiso 1 1 d R . .
H6W H 1.3882 0.6498 0.0908 0.067 Uiso 1 1 d R . .
N1 N 0.7552(4) 0.54560(8) -0.0080(2) 0.0282(7) Uani 1 1 d . . .
N2 N 1.0068(4) 0.59950(8) 0.1205(2) 0.0258(6) Uani 1 1 d . . .
N3 N 0.9470(4) 0.67548(8) 0.0838(2) 0.0306(7) Uani 1 1 d . . .
N4 N 0.8854(4) 0.71103(8) 0.0460(2) 0.0346(7) Uani 1 1 d . . .
N5 N 0.6701(4) 0.66808(8) -0.0573(2) 0.0308(7) Uani 1 1 d . . .
N6 N 0.3827(4) 0.79840(8) -0.2104(2) 0.0341(7) Uani 1 1 d . . .
N7 N 0.6824(4) 0.54533(8) 0.2183(2) 0.0296(7) Uani 1 1 d . . .
N8 N 0.9431(4) 0.59682(8) 0.3511(2) 0.0295(7) Uani 1 1 d . . .
N9 N 0.9087(4) 0.67376(8) 0.3055(2) 0.0293(7) Uani 1 1 d . . .
N10 N 0.8508(4) 0.70989(8) 0.2706(2) 0.0322(7) Uani 1 1 d . . .
N11 N 0.6287(4) 0.66824(8) 0.1703(2) 0.0301(7) Uani 1 1 d . . .
N12 N 0.3353(4) 0.79919(9) 0.0313(2) 0.0363(7) Uani 1 1 d . . .
C1 C 0.9174(5) 0.53530(10) 0.0719(3) 0.0314(8) Uani 1 1 d . . .
H1 H 0.9467 0.5095 0.0840 0.038 Uiso 1 1 calc R . .
C2 C 1.0416(4) 0.56214(10) 0.1364(3) 0.0295(8) Uani 1 1 d . . .
H2 H 1.1522 0.5541 0.1923 0.035 Uiso 1 1 calc R . .
C3 C 0.7197(4) 0.58270(10) -0.0247(3) 0.0268(8) Uani 1 1 d . . .
H3 H 0.6084 0.5905 -0.0803 0.032 Uiso 1 1 calc R . .
C4 C 0.8445(4) 0.60998(10) 0.0386(3) 0.0242(7) Uani 1 1 d . . .
C5 C 0.8172(4) 0.65124(9) 0.0205(3) 0.0259(7) Uani 1 1 d . . .
C6 C 0.7193(5) 0.70514(10) -0.0377(3) 0.0306(8) Uani 1 1 d . . .
C7 C 0.6038(5) 0.73694(10) -0.0986(3) 0.0306(8) Uani 1 1 d . . .
C8 C 0.6660(5) 0.77445(10) -0.0753(3) 0.0340(9) Uani 1 1 d . . .
H8 H 0.7831 0.7794 -0.0217 0.041 Uiso 1 1 calc R . .
C9 C 0.5535(5) 0.80389(11) -0.1317(3) 0.0351(9) Uani 1 1 d . . .
H9 H 0.5967 0.8287 -0.1150 0.042 Uiso 1 1 calc R . .
C10 C 0.3235(5) 0.76245(11) -0.2339(3) 0.0385(9) Uani 1 1 d . . .
H10 H 0.2066 0.7583 -0.2890 0.046 Uiso 1 1 calc R . .
C11 C 0.4275(5) 0.73130(11) -0.1803(3) 0.0369(9) Uani 1 1 d . . .
H11 H 0.3807 0.7068 -0.1985 0.044 Uiso 1 1 calc R . .
C12 C 0.8353(5) 0.53351(10) 0.3032(3) 0.0330(9) Uani 1 1 d . . .
H12 H 0.8554 0.5075 0.3176 0.040 Uiso 1 1 calc R . .
C13 C 0.9640(5) 0.55946(10) 0.3697(3) 0.0349(9) Uani 1 1 d . . .
H13 H 1.0683 0.5506 0.4292 0.042 Uiso 1 1 calc R . .
C14 C 0.6608(5) 0.58271(10) 0.1982(3) 0.0307(8) Uani 1 1 d . . .
H14 H 0.5561 0.5915 0.1387 0.037 Uiso 1 1 calc R . .
C15 C 0.7914(4) 0.60884(10) 0.2641(3) 0.0260(8) Uani 1 1 d . . .
C16 C 0.7747(4) 0.65015(10) 0.2450(3) 0.0279(8) Uani 1 1 d . . .
C17 C 0.6829(5) 0.70515(10) 0.1891(3) 0.0288(8) Uani 1 1 d . . .
C18 C 0.5657(5) 0.73766(10) 0.1326(3) 0.0309(8) Uani 1 1 d . . .
C19 C 0.6186(5) 0.77471(11) 0.1662(3) 0.0423(10) Uani 1 1 d . . .
H19 H 0.7325 0.7797 0.2238 0.051 Uiso 1 1 calc R . .
C20 C 0.5016(5) 0.80416(12) 0.1140(3) 0.0438(10) Uani 1 1 d . . .
H20 H 0.5401 0.8289 0.1374 0.053 Uiso 1 1 calc R . .
C21 C 0.2859(5) 0.76334(12) -0.0018(3) 0.0476(11) Uani 1 1 d . . .
H21 H 0.1718 0.7591 -0.0600 0.057 Uiso 1 1 calc R . .
C22 C 0.3948(6) 0.73230(12) 0.0456(3) 0.0487(11) Uani 1 1 d . . .
H22 H 0.3541 0.7079 0.0195 0.058 Uiso 1 1 calc R . .
C23 C 1.4067(4) 0.60380(9) 0.3846(3) 0.0243(7) Uani 1 1 d . . .
C24 C 1.5209(4) 0.57584(10) 0.4703(3) 0.0272(8) Uani 1 1 d . . .
C25 C 1.6645(6) 0.56048(13) 0.4680(3) 0.0491(12) Uani 1 1 d . . .
H25 H 1.6855 0.5680 0.4148 0.059 Uiso 1 1 calc R . .
C26 C 1.7747(6) 0.53455(15) 0.5430(4) 0.0673(16) Uani 1 1 d . . .
H26 H 1.8706 0.5245 0.5410 0.081 Uiso 1 1 calc R . .
C27 C 1.7442(6) 0.52318(13) 0.6218(4) 0.0535(13) Uani 1 1 d . . .
H27 H 1.8193 0.5054 0.6724 0.064 Uiso 1 1 calc R . .
C28 C 1.6035(5) 0.53793(10) 0.6266(3) 0.0317(8) Uani 1 1 d . . .
C29 C 1.4922(4) 0.56481(10) 0.5511(3) 0.0272(8) Uani 1 1 d . . .
H29 H 1.3987 0.5754 0.5546 0.033 Uiso 1 1 calc R . .
C30 C 1.5740(5) 0.52439(10) 0.7132(3) 0.0300(8) Uani 1 1 d . . .
C31 C 1.2679(4) 0.55099(9) 0.9349(3) 0.0252(7) Uani 1 1 d . . .
C32 C 1.1417(5) 0.57829(10) 0.8510(3) 0.0299(8) Uani 1 1 d . . .
C33 C 0.9989(5) 0.59240(13) 0.8558(3) 0.0466(11) Uani 1 1 d . . .
H33 H 0.9820 0.5844 0.9103 0.056 Uiso 1 1 calc R . .
C34 C 0.8826(6) 0.61793(16) 0.7812(4) 0.0698(17) Uani 1 1 d . . .
H34 H 0.7855 0.6267 0.7839 0.084 Uiso 1 1 calc R . .
C35 C 0.9098(6) 0.63057(15) 0.7022(4) 0.0624(14) Uani 1 1 d . . .
H35 H 0.8318 0.6482 0.6523 0.075 Uiso 1 1 calc R . .
C36 C 1.0523(5) 0.61723(12) 0.6964(3) 0.0387(10) Uani 1 1 d . . .
C37 C 1.1672(5) 0.59029(10) 0.7702(3) 0.0306(8) Uani 1 1 d . . .
H37 H 1.2605 0.5804 0.7652 0.037 Uiso 1 1 calc R . .
C38 C 1.0813(5) 0.63110(11) 0.6104(3) 0.0376(9) Uani 1 1 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
Cd1 0.02602(14) 0.02575(14) 0.02420(14) 0.00185(11) 0.01007(11) -0.00080(11)
Cd2 0.02549(14) 0.02023(14) 0.02802(15) 0.00151(11) 0.00353(11) -0.00187(10)
Cd3 0.02632(13) 0.01960(13) 0.02258(13) 0.00171(10) 0.01034(11) -0.00014(10)
O1 0.0522(17) 0.0421(16) 0.0294(15) 0.0140(12) 0.0202(13) 0.0163(13)
O2 0.0502(17) 0.0439(17) 0.0609(19) 0.0199(15) 0.0374(16) 0.0245(14)
O3 0.080(2) 0.070(2) 0.060(2) 0.0436(17) 0.0525(19) 0.0462(18)
O4 0.0569(18) 0.0563(19) 0.0457(17) 0.0256(14) 0.0353(16) 0.0267(15)
O5 0.0383(14) 0.0358(15) 0.0267(14) 0.0107(11) 0.0150(12) 0.0118(12)
O6 0.0370(15) 0.0399(16) 0.0441(16) 0.0159(13) 0.0233(13) 0.0181(13)
O7 0.0526(18) 0.0535(18) 0.0475(17) 0.0245(14) 0.0362(15) 0.0215(14)
O8 0.0560(18) 0.0507(18) 0.0415(16) 0.0264(14) 0.0322(15) 0.0256(15)
O9 0.088(11) 0.048(8) 0.097(12) -0.013(8) 0.047(10) -0.014(7)
O10 0.096(12) 0.083(11) 0.064(10) -0.010(8) 0.020(9) 0.013(9)
O11 0.0352(15) 0.0504(18) 0.0429(17) -0.0086(14) 0.0164(13) -0.0089(13)
N1 0.0282(16) 0.0241(16) 0.0286(16) -0.0005(13) 0.0124(14) -0.0001(13)
N2 0.0250(14) 0.0201(15) 0.0260(15) 0.0020(12) 0.0090(13) 0.0015(12)
N3 0.0269(15) 0.0194(15) 0.0320(17) 0.0013(13) 0.0061(13) 0.0028(12)
N4 0.0338(17) 0.0220(16) 0.0355(18) 0.0063(13) 0.0095(15) 0.0041(13)
N5 0.0298(16) 0.0262(16) 0.0252(16) 0.0030(13) 0.0067(13) 0.0057(13)
N6 0.0396(18) 0.0254(17) 0.0295(17) 0.0056(14) 0.0127(15) 0.0083(14)
N7 0.0329(16) 0.0249(16) 0.0294(17) -0.0033(13) 0.0152(14) -0.0028(13)
N8 0.0266(16) 0.0260(17) 0.0320(17) 0.0009(13) 0.0127(14) 0.0009(13)
N9 0.0276(16) 0.0254(16) 0.0263(16) 0.0057(13) 0.0081(13) -0.0012(13)
N10 0.0315(16) 0.0232(16) 0.0325(17) 0.0048(13) 0.0101(14) 0.0014(13)
N11 0.0252(15) 0.0307(17) 0.0273(16) 0.0033(13) 0.0088(13) 0.0014(13)
N12 0.0367(17) 0.0309(18) 0.0338(18) 0.0062(15) 0.0132(15) 0.0063(15)
C1 0.0298(19) 0.0199(18) 0.038(2) 0.0049(16) 0.0130(17) 0.0019(15)
C2 0.0244(18) 0.0235(19) 0.031(2) 0.0039(16) 0.0077(16) 0.0021(15)
C3 0.0221(17) 0.0243(19) 0.0269(19) 0.0030(15) 0.0079(15) 0.0007(14)
C4 0.0234(17) 0.0248(18) 0.0221(17) 0.0021(14) 0.0102(15) 0.0027(14)
C5 0.0272(18) 0.0206(18) 0.0248(18) 0.0011(15) 0.0101(15) 0.0025(14)
C6 0.0319(19) 0.0229(19) 0.030(2) 0.0024(15) 0.0114(17) 0.0062(15)
C7 0.035(2) 0.0252(19) 0.0278(19) 0.0048(15) 0.0140(17) 0.0068(16)
C8 0.035(2) 0.029(2) 0.028(2) 0.0025(16) 0.0097(17) 0.0037(16)
C9 0.036(2) 0.026(2) 0.035(2) 0.0027(17) 0.0123(18) 0.0043(16)
C10 0.037(2) 0.032(2) 0.026(2) -0.0005(17) 0.0026(17) 0.0031(17)
C11 0.037(2) 0.024(2) 0.035(2) 0.0015(16) 0.0088(18) 0.0029(16)
C12 0.032(2) 0.0198(19) 0.041(2) -0.0011(16) 0.0149(18) 0.0003(15)
C13 0.0264(19) 0.030(2) 0.039(2) 0.0013(17) 0.0104(17) 0.0034(16)
C14 0.0305(19) 0.0269(19) 0.0276(19) 0.0000(16) 0.0104(16) -0.0014(16)
C15 0.0280(18) 0.0245(18) 0.0261(18) -0.0010(15) 0.0146(16) -0.0022(15)
C16 0.0261(18) 0.031(2) 0.0246(18) 0.0019(16) 0.0118(15) 0.0002(15)
C17 0.0290(18) 0.027(2) 0.0299(19) 0.0026(16) 0.0150(16) 0.0028(15)
C18 0.0297(19) 0.031(2) 0.0272(19) 0.0065(16) 0.0116(16) 0.0056(16)
C19 0.028(2) 0.037(2) 0.045(2) 0.0108(19) 0.0071(19) 0.0023(17)
C20 0.040(2) 0.029(2) 0.048(3) 0.0075(19) 0.014(2) 0.0000(18)
C21 0.040(2) 0.038(2) 0.034(2) -0.0028(19) -0.0016(19) 0.0074(19)
C22 0.053(3) 0.031(2) 0.038(2) -0.0030(18) 0.007(2) 0.0095(19)
C23 0.0210(17) 0.0212(18) 0.0254(18) 0.0030(14) 0.0083(15) -0.0005(14)
C24 0.0293(18) 0.0248(19) 0.0250(18) 0.0067(15) 0.0125(16) 0.0066(15)
C25 0.056(3) 0.061(3) 0.048(3) 0.029(2) 0.039(2) 0.030(2)
C26 0.069(3) 0.089(4) 0.072(3) 0.048(3) 0.057(3) 0.054(3)
C27 0.059(3) 0.064(3) 0.051(3) 0.037(2) 0.038(2) 0.041(2)
C28 0.035(2) 0.032(2) 0.030(2) 0.0075(16) 0.0187(17) 0.0063(16)
C29 0.0277(18) 0.0250(19) 0.0293(19) 0.0045(15) 0.0152(16) 0.0024(15)
C30 0.037(2) 0.0249(19) 0.0281(19) 0.0026(16) 0.0174(17) 0.0040(16)
C31 0.0240(17) 0.0184(17) 0.0296(19) 0.0037(15) 0.0115(15) -0.0012(14)
C32 0.0302(19) 0.033(2) 0.0235(19) 0.0047(16) 0.0124(16) 0.0077(16)
C33 0.048(2) 0.063(3) 0.038(2) 0.024(2) 0.029(2) 0.025(2)
C34 0.062(3) 0.105(4) 0.060(3) 0.041(3) 0.044(3) 0.055(3)
C35 0.067(3) 0.079(4) 0.049(3) 0.038(3) 0.036(3) 0.050(3)
C36 0.043(2) 0.048(3) 0.027(2) 0.0135(18) 0.0202(18) 0.0180(19)
C37 0.0319(19) 0.030(2) 0.0274(19) 0.0065(16) 0.0141(16) 0.0088(16)
C38 0.045(2) 0.037(2) 0.031(2) 0.0111(18) 0.0200(19) 0.0129(19)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N9 2.233(3) . ?
Cd1 O4 2.251(3) . ?
Cd1 N12 2.267(3) 4_676 ?
Cd1 O6 2.269(3) . ?
Cd1 O3 2.391(3) . ?
Cd1 N8 2.514(3) . ?
Cd1 C38 2.659(4) . ?
Cd2 N3 2.240(3) . ?
Cd2 N6 2.242(3) 4_676 ?
Cd2 O5 2.286(2) . ?
Cd2 O11 2.314(3) . ?
Cd2 N2 2.388(3) . ?
Cd2 O6 2.620(3) . ?
Cd3 O1 2.271(2) . ?
Cd3 O2 2.282(3) 3_867 ?
Cd3 O8 2.304(3) 3_867 ?
Cd3 N7 2.359(3) 1_656 ?
Cd3 N1 2.361(3) 3_766 ?
Cd3 O7 2.415(3) 3_867 ?
Cd3 C30 2.706(4) 3_867 ?
O1 C31 1.262(4) . ?
O2 C31 1.236(4) . ?
O2 Cd3 2.282(3) 3_867 ?
O3 C38 1.249(4) . ?
O4 C38 1.256(4) . ?
O5 C23 1.261(4) . ?
O6 C23 1.256(4) . ?
O7 C30 1.244(4) . ?
O7 Cd3 2.415(3) 3_867 ?
O8 C30 1.258(4) . ?
O8 Cd3 2.304(3) 3_867 ?
O9 H9A 0.8500 . ?
O9 H9B 0.8499 . ?
O10 H10A 0.8501 . ?
O10 H10B 0.8500 . ?
O11 H5W 0.8501 . ?
O11 H6W 0.8500 . ?
N1 C3 1.330(4) . ?
N1 C1 1.340(4) . ?
N1 Cd3 2.361(3) 3_766 ?
N2 C2 1.337(4) . ?
N2 C4 1.352(4) . ?
N3 C5 1.334(4) . ?
N3 N4 1.356(4) . ?
N4 C6 1.346(4) . ?
N5 C5 1.336(4) . ?
N5 C6 1.352(4) . ?
N6 C10 1.338(5) . ?
N6 C9 1.348(5) . ?
N6 Cd2 2.242(3) 4_475 ?
N7 C14 1.335(4) . ?
N7 C12 1.336(4) . ?
N7 Cd3 2.359(3) 1_454 ?
N8 C13 1.330(4) . ?
N8 C15 1.345(4) . ?
N9 C16 1.330(4) . ?
N9 N10 1.361(4) . ?
N10 C17 1.341(4) . ?
N11 C16 1.336(4) . ?
N11 C17 1.356(4) . ?
N12 C21 1.335(5) . ?
N12 C20 1.338(5) . ?
N12 Cd1 2.267(3) 4_475 ?
C1 C2 1.377(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.467(5) . ?
C6 C7 1.458(5) . ?
C7 C11 1.394(5) . ?
C7 C8 1.396(5) . ?
C8 C9 1.369(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.377(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.381(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.391(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.467(5) . ?
C17 C18 1.468(5) . ?
C18 C19 1.380(5) . ?
C18 C22 1.387(5) . ?
C19 C20 1.375(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.375(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.493(4) . ?
C24 C29 1.391(5) . ?
C24 C25 1.393(5) . ?
C25 C26 1.365(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(5) . ?
C28 C30 1.502(5) . ?
C29 H29 0.9300 . ?
C30 Cd3 2.706(4) 3_867 ?
C31 C32 1.496(5) . ?
C32 C37 1.384(5) . ?
C32 C33 1.388(5) . ?
C33 C34 1.370(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.375(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.394(5) . ?
C36 C38 1.495(5) . ?
C37 H37 0.9300 . ?

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
N9 Cd1 O4 140.93(11) . . ?
N9 Cd1 N12 106.38(11) . 4_676 ?
O4 Cd1 N12 102.04(12) . 4_676 ?
N9 Cd1 O6 98.90(10) . . ?
O4 Cd1 O6 105.63(9) . . ?
N12 Cd1 O6 93.47(11) 4_676 . ?
N9 Cd1 O3 92.04(11) . . ?
O4 Cd1 O3 56.10(9) . . ?
N12 Cd1 O3 101.21(12) 4_676 . ?
O6 Cd1 O3 158.46(10) . . ?
N9 Cd1 N8 70.70(10) . . ?
O4 Cd1 N8 85.51(11) . . ?
N12 Cd1 N8 169.38(10) 4_676 . ?
O6 Cd1 N8 77.17(10) . . ?
O3 Cd1 N8 89.18(11) . . ?
N9 Cd1 C38 117.12(12) . . ?
O4 Cd1 C38 28.11(10) . . ?
N12 Cd1 C38 103.67(12) 4_676 . ?
O6 Cd1 C38 132.72(10) . . ?
O3 Cd1 C38 28.00(10) . . ?
N8 Cd1 C38 86.53(11) . . ?
N3 Cd2 N6 104.59(11) . 4_676 ?
N3 Cd2 O5 159.69(10) . . ?
N6 Cd2 O5 95.40(11) 4_676 . ?
N3 Cd2 O11 92.38(11) . . ?
N6 Cd2 O11 100.55(11) 4_676 . ?
O5 Cd2 O11 87.36(9) . . ?
N3 Cd2 N2 71.69(10) . . ?
N6 Cd2 N2 172.13(11) 4_676 . ?
O5 Cd2 N2 88.03(10) . . ?
O11 Cd2 N2 86.66(10) . . ?
N3 Cd2 O6 123.99(10) . . ?
N6 Cd2 O6 87.68(10) 4_676 . ?
O5 Cd2 O6 52.34(8) . . ?
O11 Cd2 O6 139.59(9) . . ?
N2 Cd2 O6 88.83(9) . . ?
O1 Cd3 O2 123.54(10) . 3_867 ?
O1 Cd3 O8 91.01(9) . 3_867 ?
O2 Cd3 O8 144.30(9) 3_867 3_867 ?
O1 Cd3 N7 89.15(11) . 1_656 ?
O2 Cd3 N7 87.37(11) 3_867 1_656 ?
O8 Cd3 N7 103.30(11) 3_867 1_656 ?
O1 Cd3 N1 92.90(10) . 3_766 ?
O2 Cd3 N1 83.22(11) 3_867 3_766 ?
O8 Cd3 N1 86.60(11) 3_867 3_766 ?
N7 Cd3 N1 169.86(10) 1_656 3_766 ?
O1 Cd3 O7 144.38(9) . 3_867 ?
O2 Cd3 O7 91.90(9) 3_867 3_867 ?
O8 Cd3 O7 55.01(9) 3_867 3_867 ?
N7 Cd3 O7 88.99(10) 1_656 3_867 ?
N1 Cd3 O7 95.06(10) 3_766 3_867 ?
O1 Cd3 C30 118.11(10) . 3_867 ?
O2 Cd3 C30 118.23(10) 3_867 3_867 ?
O8 Cd3 C30 27.64(9) 3_867 3_867 ?
N7 Cd3 C30 97.16(11) 1_656 3_867 ?
N1 Cd3 C30 90.64(11) 3_766 3_867 ?
O7 Cd3 C30 27.37(9) 3_867 3_867 ?
C31 O1 Cd3 108.0(2) . . ?
C31 O2 Cd3 172.1(3) . 3_867 ?
C38 O3 Cd1 88.0(2) . . ?
C38 O4 Cd1 94.3(2) . . ?
C23 O5 Cd2 101.4(2) . . ?
C23 O6 Cd1 160.1(2) . . ?
C23 O6 Cd2 85.8(2) . . ?
Cd1 O6 Cd2 113.89(9) . . ?
C30 O7 Cd3 89.4(2) . 3_867 ?
C30 O8 Cd3 94.2(2) . 3_867 ?
H9A O9 H9B 120.0 . . ?
H10A O10 H10B 109.5 . . ?
Cd2 O11 H5W 96.5 . . ?
Cd2 O11 H6W 116.0 . . ?
H5W O11 H6W 119.6 . . ?
C3 N1 C1 117.7(3) . . ?
C3 N1 Cd3 121.9(2) . 3_766 ?
C1 N1 Cd3 120.3(2) . 3_766 ?
C2 N2 C4 117.4(3) . . ?
C2 N2 Cd2 127.2(2) . . ?
C4 N2 Cd2 114.7(2) . . ?
C5 N3 N4 106.6(3) . . ?
C5 N3 Cd2 117.7(2) . . ?
N4 N3 Cd2 134.9(2) . . ?
C6 N4 N3 104.1(3) . . ?
C5 N5 C6 100.5(3) . . ?
C10 N6 C9 117.7(3) . . ?
C10 N6 Cd2 123.1(2) . 4_475 ?
C9 N6 Cd2 119.1(2) . 4_475 ?
C14 N7 C12 118.0(3) . . ?
C14 N7 Cd3 122.2(2) . 1_454 ?
C12 N7 Cd3 119.5(2) . 1_454 ?
C13 N8 C15 117.8(3) . . ?
C13 N8 Cd1 130.4(2) . . ?
C15 N8 Cd1 111.8(2) . . ?
C16 N9 N10 107.5(3) . . ?
C16 N9 Cd1 118.7(2) . . ?
N10 N9 Cd1 131.8(2) . . ?
C17 N10 N9 104.0(3) . . ?
C16 N11 C17 101.5(3) . . ?
C21 N12 C20 116.5(3) . . ?
C21 N12 Cd1 121.4(3) . 4_475 ?
C20 N12 Cd1 122.0(3) . 4_475 ?
N1 C1 C2 121.2(3) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
N2 C2 C1 121.4(3) . . ?
N2 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
N1 C3 C4 121.5(3) . . ?
N1 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
N2 C4 C3 120.6(3) . . ?
N2 C4 C5 115.2(3) . . ?
C3 C4 C5 124.2(3) . . ?
N3 C5 N5 114.1(3) . . ?
N3 C5 C4 120.1(3) . . ?
N5 C5 C4 125.7(3) . . ?
N4 C6 N5 114.6(3) . . ?
N4 C6 C7 121.3(3) . . ?
N5 C6 C7 124.1(3) . . ?
C11 C7 C8 117.5(3) . . ?
C11 C7 C6 121.8(3) . . ?
C8 C7 C6 120.7(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
N6 C9 C8 122.8(4) . . ?
N6 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N6 C10 C11 123.1(4) . . ?
N6 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C7 119.3(4) . . ?
C10 C11 H11 120.4 . . ?
C7 C11 H11 120.4 . . ?
N7 C12 C13 120.6(3) . . ?
N7 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
N8 C13 C12 121.9(3) . . ?
N8 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
N7 C14 C15 121.4(3) . . ?
N7 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
N8 C15 C14 120.3(3) . . ?
N8 C15 C16 116.2(3) . . ?
C14 C15 C16 123.6(3) . . ?
N9 C16 N11 113.0(3) . . ?
N9 C16 C15 121.4(3) . . ?
N11 C16 C15 125.6(3) . . ?
N10 C17 N11 114.0(3) . . ?
N10 C17 C18 122.0(3) . . ?
N11 C17 C18 123.8(3) . . ?
C19 C18 C22 117.2(3) . . ?
C19 C18 C17 121.5(3) . . ?
C22 C18 C17 121.3(3) . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N12 C20 C19 123.7(4) . . ?
N12 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
N12 C21 C22 123.5(4) . . ?
N12 C21 H21 118.2 . . ?
C22 C21 H21 118.2 . . ?
C21 C22 C18 119.5(4) . . ?
C21 C22 H22 120.2 . . ?
C18 C22 H22 120.2 . . ?
O6 C23 O5 120.4(3) . . ?
O6 C23 C24 121.5(3) . . ?
O5 C23 C24 118.1(3) . . ?
C29 C24 C25 119.2(3) . . ?
C29 C24 C23 123.9(3) . . ?
C25 C24 C23 116.9(3) . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 119.4(3) . . ?
C27 C28 C30 118.9(3) . . ?
C29 C28 C30 121.7(3) . . ?
C24 C29 C28 120.0(3) . . ?
C24 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
O7 C30 O8 121.3(3) . . ?
O7 C30 C28 121.1(3) . . ?
O8 C30 C28 117.6(3) . . ?
O7 C30 Cd3 63.19(19) . 3_867 ?
O8 C30 Cd3 58.13(18) . 3_867 ?
C28 C30 Cd3 175.4(3) . 3_867 ?
O2 C31 O1 122.4(3) . . ?
O2 C31 C32 120.0(3) . . ?
O1 C31 C32 117.5(3) . . ?
C37 C32 C33 119.6(3) . . ?
C37 C32 C31 121.1(3) . . ?
C33 C32 C31 119.3(3) . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C37 119.6(4) . . ?
C35 C36 C38 120.3(3) . . ?
C37 C36 C38 120.1(3) . . ?
C32 C37 C36 119.7(3) . . ?
C32 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
O3 C38 O4 121.5(4) . . ?
O3 C38 C36 119.1(3) . . ?
O4 C38 C36 119.4(3) . . ?
O3 C38 Cd1 64.0(2) . . ?
O4 C38 Cd1 57.56(19) . . ?
C36 C38 Cd1 176.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cd3 O1 C31 12.9(3) 3_867 . . . ?
O8 Cd3 O1 C31 -157.6(2) 3_867 . . . ?
N7 Cd3 O1 C31 99.1(2) 1_656 . . . ?
N1 Cd3 O1 C31 -70.9(2) 3_766 . . . ?
O7 Cd3 O1 C31 -173.8(2) 3_867 . . . ?
C30 Cd3 O1 C31 -163.2(2) 3_867 . . . ?
N9 Cd1 O3 C38 154.8(3) . . . . ?
O4 Cd1 O3 C38 -1.0(2) . . . . ?
N12 Cd1 O3 C38 -98.1(3) 4_676 . . . ?
O6 Cd1 O3 C38 34.0(5) . . . . ?
N8 Cd1 O3 C38 84.1(3) . . . . ?
N9 Cd1 O4 C38 -39.5(3) . . . . ?
N12 Cd1 O4 C38 96.5(3) 4_676 . . . ?
O6 Cd1 O4 C38 -166.4(2) . . . . ?
O3 Cd1 O4 C38 1.0(2) . . . . ?
N8 Cd1 O4 C38 -91.0(3) . . . . ?
N3 Cd2 O5 C23 -86.4(4) . . . . ?
N6 Cd2 O5 C23 83.5(2) 4_676 . . . ?
O11 Cd2 O5 C23 -176.2(2) . . . . ?
N2 Cd2 O5 C23 -89.4(2) . . . . ?
O6 Cd2 O5 C23 0.64(19) . . . . ?
N9 Cd1 O6 C23 -167.4(7) . . . . ?
O4 Cd1 O6 C23 -18.1(7) . . . . ?
N12 Cd1 O6 C23 85.4(7) 4_676 . . . ?
O3 Cd1 O6 C23 -47.8(9) . . . . ?
N8 Cd1 O6 C23 -99.7(7) . . . . ?
C38 Cd1 O6 C23 -26.8(8) . . . . ?
N9 Cd1 O6 Cd2 21.89(13) . . . . ?
O4 Cd1 O6 Cd2 171.18(11) . . . . ?
N12 Cd1 O6 Cd2 -85.29(13) 4_676 . . . ?
O3 Cd1 O6 Cd2 141.5(3) . . . . ?
N8 Cd1 O6 Cd2 89.64(12) . . . . ?
C38 Cd1 O6 Cd2 162.48(13) . . . . ?
N3 Cd2 O6 C23 154.66(19) . . . . ?
N6 Cd2 O6 C23 -99.3(2) 4_676 . . . ?
O5 Cd2 O6 C23 -0.63(19) . . . . ?
O11 Cd2 O6 C23 4.3(3) . . . . ?
N2 Cd2 O6 C23 87.8(2) . . . . ?
N3 Cd2 O6 Cd1 -28.51(16) . . . . ?
N6 Cd2 O6 Cd1 77.56(13) 4_676 . . . ?
O5 Cd2 O6 Cd1 176.21(17) . . . . ?
O11 Cd2 O6 Cd1 -178.85(11) . . . . ?
N2 Cd2 O6 Cd1 -95.38(12) . . . . ?
N3 Cd2 N2 C2 176.5(3) . . . . ?
N6 Cd2 N2 C2 -120.6(7) 4_676 . . . ?
O5 Cd2 N2 C2 -4.6(3) . . . . ?
O11 Cd2 N2 C2 82.9(3) . . . . ?
O6 Cd2 N2 C2 -56.9(3) . . . . ?
N3 Cd2 N2 C4 6.4(2) . . . . ?
N6 Cd2 N2 C4 69.3(8) 4_676 . . . ?
O5 Cd2 N2 C4 -174.7(2) . . . . ?
O11 Cd2 N2 C4 -87.2(2) . . . . ?
O6 Cd2 N2 C4 132.9(2) . . . . ?
N6 Cd2 N3 C5 -179.7(3) 4_676 . . . ?
O5 Cd2 N3 C5 -10.0(5) . . . . ?
O11 Cd2 N3 C5 78.8(3) . . . . ?
N2 Cd2 N3 C5 -6.9(2) . . . . ?
O6 Cd2 N3 C5 -82.5(3) . . . . ?
N6 Cd2 N3 N4 12.2(4) 4_676 . . . ?
O5 Cd2 N3 N4 -178.1(3) . . . . ?
O11 Cd2 N3 N4 -89.3(3) . . . . ?
N2 Cd2 N3 N4 -175.0(4) . . . . ?
O6 Cd2 N3 N4 109.4(3) . . . . ?
C5 N3 N4 C6 0.8(4) . . . . ?
Cd2 N3 N4 C6 169.8(3) . . . . ?
N9 Cd1 N8 C13 175.7(3) . . . . ?
O4 Cd1 N8 C13 -35.8(3) . . . . ?
N12 Cd1 N8 C13 99.9(6) 4_676 . . . ?
O6 Cd1 N8 C13 71.3(3) . . . . ?
O3 Cd1 N8 C13 -91.9(3) . . . . ?
C38 Cd1 N8 C13 -64.0(3) . . . . ?
N9 Cd1 N8 C15 -6.6(2) . . . . ?
O4 Cd1 N8 C15 141.9(2) . . . . ?
N12 Cd1 N8 C15 -82.4(6) 4_676 . . . ?
O6 Cd1 N8 C15 -111.0(2) . . . . ?
O3 Cd1 N8 C15 85.8(2) . . . . ?
C38 Cd1 N8 C15 113.7(2) . . . . ?
O4 Cd1 N9 C16 -46.0(3) . . . . ?
N12 Cd1 N9 C16 179.0(3) 4_676 . . . ?
O6 Cd1 N9 C16 82.7(3) . . . . ?
O3 Cd1 N9 C16 -78.7(3) . . . . ?
N8 Cd1 N9 C16 9.8(2) . . . . ?
C38 Cd1 N9 C16 -65.7(3) . . . . ?
O4 Cd1 N9 N10 115.4(3) . . . . ?
N12 Cd1 N9 N10 -19.6(3) 4_676 . . . ?
O6 Cd1 N9 N10 -115.9(3) . . . . ?
O3 Cd1 N9 N10 82.7(3) . . . . ?
N8 Cd1 N9 N10 171.1(3) . . . . ?
C38 Cd1 N9 N10 95.7(3) . . . . ?
C16 N9 N10 C17 -0.6(4) . . . . ?
Cd1 N9 N10 C17 -163.5(2) . . . . ?
C3 N1 C1 C2 1.8(5) . . . . ?
Cd3 N1 C1 C2 177.6(3) 3_766 . . . ?
C4 N2 C2 C1 0.1(5) . . . . ?
Cd2 N2 C2 C1 -169.8(3) . . . . ?
N1 C1 C2 N2 -1.5(6) . . . . ?
C1 N1 C3 C4 -0.8(5) . . . . ?
Cd3 N1 C3 C4 -176.5(2) 3_766 . . . ?
C2 N2 C4 C3 0.9(5) . . . . ?
Cd2 N2 C4 C3 172.0(2) . . . . ?
C2 N2 C4 C5 -176.3(3) . . . . ?
Cd2 N2 C4 C5 -5.2(4) . . . . ?
N1 C3 C4 N2 -0.6(5) . . . . ?
N1 C3 C4 C5 176.4(3) . . . . ?
N4 N3 C5 N5 -0.8(4) . . . . ?
Cd2 N3 C5 N5 -172.0(2) . . . . ?
N4 N3 C5 C4 178.3(3) . . . . ?
Cd2 N3 C5 C4 7.0(4) . . . . ?
C6 N5 C5 N3 0.3(4) . . . . ?
C6 N5 C5 C4 -178.6(3) . . . . ?
N2 C4 C5 N3 -0.9(5) . . . . ?
C3 C4 C5 N3 -178.0(3) . . . . ?
N2 C4 C5 N5 178.0(3) . . . . ?
C3 C4 C5 N5 0.9(6) . . . . ?
N3 N4 C6 N5 -0.7(4) . . . . ?
N3 N4 C6 C7 177.7(3) . . . . ?
C5 N5 C6 N4 0.3(4) . . . . ?
C5 N5 C6 C7 -178.0(3) . . . . ?
N4 C6 C7 C11 -175.3(4) . . . . ?
N5 C6 C7 C11 2.9(6) . . . . ?
N4 C6 C7 C8 3.6(6) . . . . ?
N5 C6 C7 C8 -178.2(4) . . . . ?
C11 C7 C8 C9 0.6(6) . . . . ?
C6 C7 C8 C9 -178.3(3) . . . . ?
C10 N6 C9 C8 -0.7(6) . . . . ?
Cd2 N6 C9 C8 -179.9(3) 4_475 . . . ?
C7 C8 C9 N6 -0.3(6) . . . . ?
C9 N6 C10 C11 1.3(6) . . . . ?
Cd2 N6 C10 C11 -179.5(3) 4_475 . . . ?
N6 C10 C11 C7 -1.0(6) . . . . ?
C8 C7 C11 C10 0.0(6) . . . . ?
C6 C7 C11 C10 178.8(4) . . . . ?
C14 N7 C12 C13 2.2(5) . . . . ?
Cd3 N7 C12 C13 -171.3(3) 1_454 . . . ?
C15 N8 C13 C12 -0.4(5) . . . . ?
Cd1 N8 C13 C12 177.2(3) . . . . ?
N7 C12 C13 N8 -1.5(6) . . . . ?
C12 N7 C14 C15 -1.2(5) . . . . ?
Cd3 N7 C14 C15 172.2(3) 1_454 . . . ?
C13 N8 C15 C14 1.4(5) . . . . ?
Cd1 N8 C15 C14 -176.6(3) . . . . ?
C13 N8 C15 C16 -178.8(3) . . . . ?
Cd1 N8 C15 C16 3.2(4) . . . . ?
N7 C14 C15 N8 -0.7(5) . . . . ?
N7 C14 C15 C16 179.6(3) . . . . ?
N10 N9 C16 N11 0.3(4) . . . . ?
Cd1 N9 C16 N11 165.8(2) . . . . ?
N10 N9 C16 C15 -178.0(3) . . . . ?
Cd1 N9 C16 C15 -12.5(4) . . . . ?
C17 N11 C16 N9 0.2(4) . . . . ?
C17 N11 C16 C15 178.4(3) . . . . ?
N8 C15 C16 N9 5.5(5) . . . . ?
C14 C15 C16 N9 -174.7(3) . . . . ?
N8 C15 C16 N11 -172.5(3) . . . . ?
C14 C15 C16 N11 7.2(6) . . . . ?
N9 N10 C17 N11 0.7(4) . . . . ?
N9 N10 C17 C18 175.6(3) . . . . ?
C16 N11 C17 N10 -0.6(4) . . . . ?
C16 N11 C17 C18 -175.4(3) . . . . ?
N10 C17 C18 C19 -5.1(6) . . . . ?
N11 C17 C18 C19 169.2(4) . . . . ?
N10 C17 C18 C22 177.3(4) . . . . ?
N11 C17 C18 C22 -8.3(6) . . . . ?
C22 C18 C19 C20 0.7(6) . . . . ?
C17 C18 C19 C20 -177.0(4) . . . . ?
C21 N12 C20 C19 -1.5(6) . . . . ?
Cd1 N12 C20 C19 174.6(3) 4_475 . . . ?
C18 C19 C20 N12 0.6(7) . . . . ?
C20 N12 C21 C22 1.2(6) . . . . ?
Cd1 N12 C21 C22 -175.0(4) 4_475 . . . ?
N12 C21 C22 C18 0.0(7) . . . . ?
C19 C18 C22 C21 -1.0(6) . . . . ?
C17 C18 C22 C21 176.7(4) . . . . ?
Cd1 O6 C23 O5 -170.4(5) . . . . ?
Cd2 O6 C23 O5 1.0(3) . . . . ?
Cd1 O6 C23 C24 10.4(9) . . . . ?
Cd2 O6 C23 C24 -178.1(3) . . . . ?
Cd2 O5 C23 O6 -1.2(4) . . . . ?
Cd2 O5 C23 C24 178.0(2) . . . . ?
O6 C23 C24 C29 11.8(5) . . . . ?
O5 C23 C24 C29 -167.4(3) . . . . ?
O6 C23 C24 C25 -167.8(4) . . . . ?
O5 C23 C24 C25 13.0(5) . . . . ?
C29 C24 C25 C26 0.8(7) . . . . ?
C23 C24 C25 C26 -179.6(4) . . . . ?
C24 C25 C26 C27 0.3(8) . . . . ?
C25 C26 C27 C28 -0.5(9) . . . . ?
C26 C27 C28 C29 -0.4(7) . . . . ?
C26 C27 C28 C30 179.3(5) . . . . ?
C25 C24 C29 C28 -1.7(6) . . . . ?
C23 C24 C29 C28 178.7(3) . . . . ?
C27 C28 C29 C24 1.6(6) . . . . ?
C30 C28 C29 C24 -178.2(3) . . . . ?
Cd3 O7 C30 O8 1.2(4) 3_867 . . . ?
Cd3 O7 C30 C28 -177.9(3) 3_867 . . . ?
Cd3 O8 C30 O7 -1.3(4) 3_867 . . . ?
Cd3 O8 C30 C28 177.9(3) 3_867 . . . ?
C27 C28 C30 O7 -175.7(4) . . . . ?
C29 C28 C30 O7 4.1(6) . . . . ?
C27 C28 C30 O8 5.1(6) . . . . ?
C29 C28 C30 O8 -175.1(4) . . . . ?
C27 C28 C30 Cd3 28(3) . . . 3_867 ?
C29 C28 C30 Cd3 -152(3) . . . 3_867 ?
Cd3 O2 C31 O1 -127.7(18) 3_867 . . . ?
Cd3 O2 C31 C32 53(2) 3_867 . . . ?
Cd3 O1 C31 O2 -5.6(4) . . . . ?
Cd3 O1 C31 C32 173.3(2) . . . . ?
O2 C31 C32 C37 -22.0(5) . . . . ?
O1 C31 C32 C37 159.1(3) . . . . ?
O2 C31 C32 C33 159.4(4) . . . . ?
O1 C31 C32 C33 -19.6(5) . . . . ?
C37 C32 C33 C34 0.3(7) . . . . ?
C31 C32 C33 C34 178.9(4) . . . . ?
C32 C33 C34 C35 -1.7(8) . . . . ?
C33 C34 C35 C36 1.0(9) . . . . ?
C34 C35 C36 C37 1.1(8) . . . . ?
C34 C35 C36 C38 -179.9(5) . . . . ?
C33 C32 C37 C36 1.9(6) . . . . ?
C31 C32 C37 C36 -176.8(3) . . . . ?
C35 C36 C37 C32 -2.5(6) . . . . ?
C38 C36 C37 C32 178.5(4) . . . . ?
Cd1 O3 C38 O4 1.8(4) . . . . ?
Cd1 O3 C38 C36 -178.2(4) . . . . ?
Cd1 O4 C38 O3 -1.9(5) . . . . ?
Cd1 O4 C38 C36 178.0(3) . . . . ?
C35 C36 C38 O3 4.6(7) . . . . ?
C37 C36 C38 O3 -176.4(4) . . . . ?
C35 C36 C38 O4 -175.3(4) . . . . ?
C37 C36 C38 O4 3.6(6) . . . . ?
C35 C36 C38 Cd1 -147(5) . . . . ?
C37 C36 C38 Cd1 32(5) . . . . ?
N9 Cd1 C38 O3 -28.6(3) . . . . ?
O4 Cd1 C38 O3 178.2(4) . . . . ?
N12 Cd1 C38 O3 88.2(3) 4_676 . . . ?
O6 Cd1 C38 O3 -163.8(2) . . . . ?
N8 Cd1 C38 O3 -94.8(3) . . . . ?
N9 Cd1 C38 O4 153.2(2) . . . . ?
N12 Cd1 C38 O4 -90.0(3) 4_676 . . . ?
O6 Cd1 C38 O4 18.0(3) . . . . ?
O3 Cd1 C38 O4 -178.2(4) . . . . ?
N8 Cd1 C38 O4 87.0(3) . . . . ?
N9 Cd1 C38 C36 124(5) . . . . ?
O4 Cd1 C38 C36 -30(5) . . . . ?
N12 Cd1 C38 C36 -120(5) 4_676 . . . ?
O6 Cd1 C38 C36 -11(5) . . . . ?
O3 Cd1 C38 C36 152(5) . . . . ?
N8 Cd1 C38 C36 57(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 947864'
#######################################################################
#
#                 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_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H18 Cd2 N6 O10'
_chemical_formula_weight         727.20

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   P2(1)/n

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

_cell_length_a                   12.2094(10)
_cell_length_b                   10.7090(9)
_cell_length_c                   18.4149(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.6460(10)
_cell_angle_gamma                90.00
_cell_volume                     2405.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9957

_cell_measurement_theta_min      2.53

_cell_measurement_theta_max      28.22



_exptl_crystal_description       block

_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6273

_exptl_absorpt_correction_T_max  0.7102

_exptl_absorpt_process_details   sadabs

_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         0

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17436
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4471
_reflns_number_gt                4052
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0263P)^2^+3.1235P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4471
_refine_ls_number_parameters     362
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.963
_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
Cd1 Cd 0.224737(14) 0.207266(16) 0.203388(9) 0.02704(6) Uani 1 1 d U . .
Cd2 Cd 0.632586(14) -0.285167(17) 0.086414(9) 0.02781(6) Uani 1 1 d . . .
N1 N 0.35361(17) 0.05206(19) 0.18077(10) 0.0285(4) Uani 1 1 d . . .
N2 N 0.50777(17) -0.1222(2) 0.14037(11) 0.0306(5) Uani 1 1 d . . .
N3 N 0.49788(19) -0.2233(2) 0.00165(11) 0.0337(5) Uani 1 1 d . . .
N4 N 0.46998(19) -0.2568(2) -0.06851(11) 0.0371(5) Uani 1 1 d . . .
N5 N 0.34909(16) -0.11194(19) -0.03309(10) 0.0259(4) Uani 1 1 d . . .
N6 N 0.20865(18) -0.2200(2) -0.29340(11) 0.0321(5) Uani 1 1 d . . .
O1 O 0.07846(17) 0.3000(2) 0.15161(10) 0.0527(6) Uani 1 1 d . . .
O2 O 0.14477(14) 0.16696(19) 0.07330(9) 0.0365(4) Uani 1 1 d U . .
O3 O -0.06272(17) 0.1296(2) -0.17383(11) 0.0533(6) Uani 1 1 d . . .
O4 O -0.22263(17) 0.2306(2) -0.18816(10) 0.0485(5) Uani 1 1 d . . .
O5 O -0.3312(7) 0.5436(12) -0.0162(5) 0.0483(17) Uani 0.67(4) 1 d P A 1
O6 O -0.2233(9) 0.5800(13) 0.0816(9) 0.064(3) Uani 0.67(4) 1 d P . 1
O5A O -0.297(3) 0.584(3) -0.0033(11) 0.059(7) Uani 0.33(4) 1 d P . 2
O6A O -0.261(3) 0.527(4) 0.1048(10) 0.068(9) Uani 0.33(4) 1 d P . 2
O7 O 0.34035(17) 0.3387(2) 0.14208(11) 0.0471(5) Uani 1 1 d . . .
H1W H 0.3068 0.3737 0.1061 0.071 Uiso 1 1 d R . .
H2W H 0.3908 0.2990 0.1217 0.071 Uiso 1 1 d R . .
O8 O 0.11909(17) 0.0580(2) 0.25723(11) 0.0503(5) Uani 1 1 d . . .
H3W H 0.1012 -0.0057 0.2318 0.075 Uiso 1 1 d R . .
H4W H 0.0883 0.0596 0.2977 0.075 Uiso 1 1 d R . .
O9 O 0.50410(18) -0.4492(2) 0.11021(12) 0.0564(6) Uani 1 1 d . . .
H5W H 0.5334 -0.5212 0.1115 0.085 Uiso 1 1 d R . .
H6W H 0.4509 -0.4461 0.0788 0.085 Uiso 1 1 d R . .
O10 O 0.75160(15) -0.12622(17) 0.05457(9) 0.0356(4) Uani 1 1 d . . .
H8W H 0.7240 -0.0541 0.0478 0.053 Uiso 1 1 d R . .
H7W H 0.7871 -0.1437 0.0172 0.053 Uiso 1 1 d R . .
C1 C -0.0158(2) 0.2839(2) 0.03641(13) 0.0292(5) Uani 1 1 d . . .
C2 C -0.0310(2) 0.2259(2) -0.03129(13) 0.0286(5) Uani 1 1 d . . .
H2 H 0.0161 0.1623 -0.0445 0.034 Uiso 1 1 calc R . .
C3 C -0.1168(2) 0.2630(2) -0.07911(13) 0.0277(5) Uani 1 1 d . . .
C4 C -0.1871(2) 0.3573(2) -0.05900(13) 0.0328(6) Uani 1 1 d . . .
H4 H -0.2447 0.3816 -0.0907 0.039 Uiso 1 1 calc R . .
C5 C -0.1725(2) 0.4154(2) 0.00782(14) 0.0325(6) Uani 1 1 d . A .
C6 C -0.0866(2) 0.3786(3) 0.05532(14) 0.0348(6) Uani 1 1 d . . .
H6 H -0.0766 0.4179 0.1002 0.042 Uiso 1 1 calc R . .
C7 C 0.0749(2) 0.2467(3) 0.08974(13) 0.0323(6) Uani 1 1 d . . .
C8 C -0.1335(2) 0.2020(3) -0.15310(13) 0.0333(6) Uani 1 1 d . . .
C9 C -0.2472(2) 0.5179(3) 0.02949(17) 0.0435(7) Uani 1 1 d . . .
C10 C 0.3504(2) 0.0023(2) 0.11421(12) 0.0286(5) Uani 1 1 d . . .
H10 H 0.2947 0.0261 0.0809 0.034 Uiso 1 1 calc R . .
C11 C 0.42733(18) -0.0838(2) 0.09343(12) 0.0229(5) Uani 1 1 d . . .
C12 C 0.5092(2) -0.0738(3) 0.20721(13) 0.0373(6) Uani 1 1 d . . .
H12 H 0.5632 -0.0995 0.2412 0.045 Uiso 1 1 calc R . .
C13 C 0.4329(2) 0.0133(3) 0.22734(13) 0.0340(6) Uani 1 1 d . . .
H13 H 0.4371 0.0454 0.2743 0.041 Uiso 1 1 calc R . .
C14 C 0.42433(18) -0.1386(2) 0.02030(12) 0.0240(5) Uani 1 1 d . . .
C15 C 0.3807(2) -0.1883(2) -0.08690(12) 0.0268(5) Uani 1 1 d . . .
C16 C 0.3221(2) -0.1986(2) -0.15817(13) 0.0272(5) Uani 1 1 d . . .
C17 C 0.2191(2) -0.1457(3) -0.17077(14) 0.0357(6) Uani 1 1 d . . .
H17 H 0.1860 -0.1023 -0.1339 0.043 Uiso 1 1 calc R . .
C18 C 0.1661(2) -0.1579(3) -0.23835(14) 0.0379(6) Uani 1 1 d . . .
H18 H 0.0975 -0.1212 -0.2459 0.045 Uiso 1 1 calc R . .
C19 C 0.3079(2) -0.2704(3) -0.28168(14) 0.0388(6) Uani 1 1 d . . .
H19 H 0.3391 -0.3127 -0.3197 0.047 Uiso 1 1 calc R . .
C20 C 0.3666(2) -0.2627(3) -0.21575(14) 0.0374(6) Uani 1 1 d . . .
H20 H 0.4352 -0.3001 -0.2099 0.045 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.02618(10) 0.03393(11) 0.02042(10) -0.00442(7) -0.00542(7) 0.00872(7)
Cd2 0.02785(10) 0.03572(11) 0.01925(10) -0.00143(7) -0.00547(7) 0.01304(7)
N1 0.0315(11) 0.0311(11) 0.0229(10) -0.0006(8) 0.0015(8) 0.0084(9)
N2 0.0312(11) 0.0391(12) 0.0209(10) -0.0006(9) -0.0043(8) 0.0135(9)
N3 0.0365(12) 0.0446(13) 0.0190(10) -0.0066(9) -0.0070(9) 0.0204(10)
N4 0.0397(13) 0.0502(13) 0.0203(10) -0.0094(10) -0.0093(9) 0.0224(11)
N5 0.0254(10) 0.0314(11) 0.0204(10) -0.0013(8) -0.0038(8) 0.0076(8)
N6 0.0315(12) 0.0399(13) 0.0242(11) 0.0009(9) -0.0063(9) -0.0079(9)
O1 0.0478(12) 0.0793(16) 0.0291(10) -0.0200(10) -0.0169(9) 0.0345(11)
O2 0.0323(10) 0.0493(11) 0.0270(8) -0.0060(8) -0.0076(7) 0.0201(9)
O3 0.0459(12) 0.0736(15) 0.0399(11) -0.0278(11) -0.0035(9) 0.0045(11)
O4 0.0502(13) 0.0694(14) 0.0243(10) 0.0081(9) -0.0154(9) -0.0011(11)
O5 0.041(3) 0.060(4) 0.042(3) 0.002(3) -0.009(2) 0.026(3)
O6 0.059(4) 0.063(5) 0.070(5) -0.029(4) -0.011(4) 0.035(3)
O5A 0.077(13) 0.069(11) 0.031(6) 0.014(6) 0.009(7) 0.059(10)
O6A 0.072(11) 0.090(15) 0.041(6) -0.026(7) -0.013(6) 0.056(11)
O7 0.0465(12) 0.0544(13) 0.0401(11) 0.0017(10) -0.0002(9) -0.0025(10)
O8 0.0562(13) 0.0521(13) 0.0438(12) -0.0177(10) 0.0152(10) -0.0135(10)
O9 0.0540(13) 0.0622(14) 0.0532(13) 0.0101(11) 0.0057(11) -0.0010(11)
O10 0.0418(10) 0.0362(10) 0.0290(9) 0.0054(8) 0.0046(8) 0.0139(8)
C1 0.0257(12) 0.0373(14) 0.0238(12) -0.0028(10) -0.0066(10) 0.0102(10)
C2 0.0269(13) 0.0341(13) 0.0245(12) -0.0038(10) -0.0018(10) 0.0112(10)
C3 0.0271(12) 0.0351(13) 0.0206(12) 0.0017(10) -0.0034(9) 0.0004(10)
C4 0.0286(13) 0.0402(15) 0.0286(13) 0.0057(11) -0.0078(10) 0.0085(11)
C5 0.0293(13) 0.0334(14) 0.0342(14) -0.0001(11) -0.0044(10) 0.0115(11)
C6 0.0347(14) 0.0411(15) 0.0278(13) -0.0099(11) -0.0068(11) 0.0128(12)
C7 0.0280(13) 0.0447(15) 0.0237(13) -0.0027(11) -0.0055(10) 0.0115(12)
C8 0.0347(14) 0.0441(15) 0.0205(12) 0.0024(11) -0.0042(11) -0.0074(12)
C9 0.0374(15) 0.0401(16) 0.0530(18) -0.0040(15) 0.0016(13) 0.0151(13)
C10 0.0287(12) 0.0341(13) 0.0223(12) -0.0011(10) -0.0047(9) 0.0114(10)
C11 0.0244(11) 0.0257(12) 0.0185(11) 0.0019(9) -0.0013(9) 0.0046(9)
C12 0.0406(15) 0.0490(16) 0.0214(12) -0.0030(11) -0.0090(11) 0.0193(13)
C13 0.0415(15) 0.0412(15) 0.0189(12) -0.0038(10) -0.0027(10) 0.0124(12)
C14 0.0243(11) 0.0272(12) 0.0200(11) -0.0006(9) -0.0029(9) 0.0066(9)
C15 0.0276(12) 0.0314(12) 0.0212(12) -0.0015(9) -0.0032(9) 0.0068(10)
C16 0.0297(13) 0.0314(13) 0.0200(12) -0.0001(9) -0.0045(10) 0.0010(10)
C17 0.0311(13) 0.0496(16) 0.0258(13) -0.0077(12) -0.0045(10) 0.0086(12)
C18 0.0305(13) 0.0509(17) 0.0313(14) -0.0031(12) -0.0092(11) 0.0078(12)
C19 0.0402(16) 0.0513(17) 0.0246(13) -0.0101(12) -0.0032(11) 0.0044(13)
C20 0.0346(14) 0.0490(16) 0.0278(13) -0.0082(12) -0.0073(11) 0.0125(12)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.1738(18) 4_666 ?
Cd1 O1 2.2196(19) . ?
Cd1 O8 2.306(2) . ?
Cd1 O7 2.323(2) . ?
Cd1 N1 2.339(2) . ?
Cd1 O2 2.5812(17) . ?
Cd1 C7 2.748(2) . ?
Cd2 O6 2.281(5) 1_645 ?
Cd2 N3 2.312(2) . ?
Cd2 O10 2.3305(19) . ?
Cd2 O5A 2.36(2) 1_645 ?
Cd2 N6 2.361(2) 4_656 ?
Cd2 O9 2.409(2) . ?
Cd2 O6A 2.41(2) 1_645 ?
Cd2 N2 2.548(2) . ?
N1 C13 1.330(3) . ?
N1 C10 1.336(3) . ?
N2 C12 1.335(3) . ?
N2 C11 1.343(3) . ?
N3 C14 1.333(3) . ?
N3 N4 1.369(3) . ?
N4 C15 1.344(3) . ?
N5 C14 1.345(3) . ?
N5 C15 1.354(3) . ?
N6 C19 1.335(4) . ?
N6 C18 1.337(3) . ?
N6 Cd2 2.361(2) 4 ?
O1 C7 1.273(3) . ?
O2 C7 1.254(3) . ?
O3 C8 1.235(3) . ?
O4 C8 1.276(3) . ?
O4 Cd1 2.1738(18) 4_565 ?
O5 C9 1.326(9) . ?
O6 C9 1.192(7) . ?
O6 Cd2 2.281(5) 1_465 ?
O5A C9 1.099(15) . ?
O5A Cd2 2.36(2) 1_465 ?
O6A C9 1.41(2) . ?
O6A Cd2 2.41(2) 1_465 ?
O7 H1W 0.8499 . ?
O7 H2W 0.8501 . ?
O8 H3W 0.8501 . ?
O8 H4W 0.8500 . ?
O9 H5W 0.8500 . ?
O9 H6W 0.8500 . ?
O10 H8W 0.8500 . ?
O10 H7W 0.8499 . ?
C1 C6 1.388(3) . ?
C1 C2 1.398(3) . ?
C1 C7 1.499(3) . ?
C2 C3 1.394(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(4) . ?
C3 C8 1.516(3) . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(3) . ?
C5 C9 1.493(4) . ?
C6 H6 0.9300 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9300 . ?
C11 C14 1.468(3) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.469(3) . ?
C16 C17 1.389(3) . ?
C16 C20 1.394(4) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

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 Cd1 O1 117.11(8) 4_666 . ?
O4 Cd1 O8 87.96(8) 4_666 . ?
O1 Cd1 O8 92.27(9) . . ?
O4 Cd1 O7 95.78(8) 4_666 . ?
O1 Cd1 O7 90.87(9) . . ?
O8 Cd1 O7 173.39(7) . . ?
O4 Cd1 N1 102.02(8) 4_666 . ?
O1 Cd1 N1 140.87(7) . . ?
O8 Cd1 N1 88.76(8) . . ?
O7 Cd1 N1 85.13(8) . . ?
O4 Cd1 O2 170.74(7) 4_666 . ?
O1 Cd1 O2 54.11(6) . . ?
O8 Cd1 O2 95.05(7) . . ?
O7 Cd1 O2 82.10(7) . . ?
N1 Cd1 O2 86.83(6) . . ?
O4 Cd1 C7 144.17(8) 4_666 . ?
O1 Cd1 C7 27.11(7) . . ?
O8 Cd1 C7 93.91(8) . . ?
O7 Cd1 C7 86.26(8) . . ?
N1 Cd1 C7 113.78(7) . . ?
O2 Cd1 C7 26.99(7) . . ?
O6 Cd2 N3 132.9(3) 1_645 . ?
O6 Cd2 O10 87.8(5) 1_645 . ?
N3 Cd2 O10 93.05(8) . . ?
O6 Cd2 O5A 44.8(5) 1_645 1_645 ?
N3 Cd2 O5A 88.2(7) . 1_645 ?
O10 Cd2 O5A 90.3(11) . 1_645 ?
O6 Cd2 N6 77.3(3) 1_645 4_656 ?
N3 Cd2 N6 149.66(7) . 4_656 ?
O10 Cd2 N6 89.76(7) . 4_656 ?
O5A Cd2 N6 122.1(6) 1_645 4_656 ?
O6 Cd2 O9 93.2(5) 1_645 . ?
N3 Cd2 O9 83.28(8) . . ?
O10 Cd2 O9 175.77(7) . . ?
O5A Cd2 O9 87.5(11) 1_645 . ?
N6 Cd2 O9 94.47(8) 4_656 . ?
O6 Cd2 O6A 20.8(6) 1_645 1_645 ?
N3 Cd2 O6A 134.1(5) . 1_645 ?
O10 Cd2 O6A 107.8(12) . 1_645 ?
O5A Cd2 O6A 52.5(4) 1_645 1_645 ?
N6 Cd2 O6A 72.7(3) 4_656 1_645 ?
O9 Cd2 O6A 73.6(12) . 1_645 ?
O6 Cd2 N2 157.7(3) 1_645 . ?
N3 Cd2 N2 69.35(7) . . ?
O10 Cd2 N2 89.37(7) . . ?
O5A Cd2 N2 157.4(6) 1_645 . ?
N6 Cd2 N2 80.49(7) 4_656 . ?
O9 Cd2 N2 91.28(8) . . ?
O6A Cd2 N2 147.7(7) 1_645 . ?
C13 N1 C10 117.2(2) . . ?
C13 N1 Cd1 125.62(16) . . ?
C10 N1 Cd1 117.09(15) . . ?
C12 N2 C11 116.9(2) . . ?
C12 N2 Cd2 129.99(16) . . ?
C11 N2 Cd2 113.07(15) . . ?
C14 N3 N4 106.29(19) . . ?
C14 N3 Cd2 119.21(15) . . ?
N4 N3 Cd2 134.47(15) . . ?
C15 N4 N3 104.97(19) . . ?
C14 N5 C15 101.47(18) . . ?
C19 N6 C18 117.4(2) . . ?
C19 N6 Cd2 118.41(17) . 4 ?
C18 N6 Cd2 123.30(17) . 4 ?
C7 O1 Cd1 100.25(15) . . ?
C7 O2 Cd1 83.94(14) . . ?
C8 O4 Cd1 138.34(19) . 4_565 ?
C9 O6 Cd2 103.0(4) . 1_465 ?
C9 O5A Cd2 102.1(14) . 1_465 ?
C9 O6A Cd2 90.4(13) . 1_465 ?
Cd1 O7 H1W 111.4 . . ?
Cd1 O7 H2W 112.4 . . ?
H1W O7 H2W 102.1 . . ?
Cd1 O8 H3W 117.0 . . ?
Cd1 O8 H4W 129.9 . . ?
H3W O8 H4W 112.7 . . ?
Cd2 O9 H5W 113.0 . . ?
Cd2 O9 H6W 109.3 . . ?
H5W O9 H6W 111.3 . . ?
Cd2 O10 H8W 116.9 . . ?
Cd2 O10 H7W 112.9 . . ?
H8W O10 H7W 107.2 . . ?
C6 C1 C2 119.3(2) . . ?
C6 C1 C7 118.7(2) . . ?
C2 C1 C7 122.0(2) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 C8 119.6(2) . . ?
C2 C3 C8 120.7(2) . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 C9 120.9(2) . . ?
C6 C5 C9 119.5(2) . . ?
C1 C6 C5 120.6(2) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
O2 C7 O1 121.7(2) . . ?
O2 C7 C1 120.8(2) . . ?
O1 C7 C1 117.5(2) . . ?
O2 C7 Cd1 69.07(13) . . ?
O1 C7 Cd1 52.63(12) . . ?
C1 C7 Cd1 170.09(18) . . ?
O3 C8 O4 125.9(2) . . ?
O3 C8 C3 118.7(2) . . ?
O4 C8 C3 115.3(2) . . ?
O5A C9 O6 100.9(16) . . ?
O5A C9 O5 29(2) . . ?
O6 C9 O5 123.2(5) . . ?
O5A C9 O6A 114.2(8) . . ?
O6 C9 O6A 37.3(10) . . ?
O5 C9 O6A 119.3(10) . . ?
O5A C9 C5 131.2(10) . . ?
O6 C9 C5 119.7(3) . . ?
O5 C9 C5 116.6(6) . . ?
O6A C9 C5 114.5(7) . . ?
N1 C10 C11 121.9(2) . . ?
N1 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
N2 C11 C10 120.8(2) . . ?
N2 C11 C14 117.0(2) . . ?
C10 C11 C14 122.1(2) . . ?
N2 C12 C13 122.0(2) . . ?
N2 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
N1 C13 C12 121.2(2) . . ?
N1 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
N3 C14 N5 113.7(2) . . ?
N3 C14 C11 121.3(2) . . ?
N5 C14 C11 125.0(2) . . ?
N4 C15 N5 113.6(2) . . ?
N4 C15 C16 122.7(2) . . ?
N5 C15 C16 123.7(2) . . ?
C17 C16 C20 117.1(2) . . ?
C17 C16 C15 121.2(2) . . ?
C20 C16 C15 121.7(2) . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
N6 C18 C17 123.2(2) . . ?
N6 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
N6 C19 C20 123.2(2) . . ?
N6 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C16 119.5(2) . . ?
C19 C20 H20 120.2 . . ?
C16 C20 H20 120.2 . . ?

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
O4 Cd1 N1 C13 3.0(2) 4_666 . . . ?
O1 Cd1 N1 C13 -176.7(2) . . . . ?
O8 Cd1 N1 C13 -84.6(2) . . . . ?
O7 Cd1 N1 C13 97.9(2) . . . . ?
O2 Cd1 N1 C13 -179.8(2) . . . . ?
C7 Cd1 N1 C13 -178.4(2) . . . . ?
O4 Cd1 N1 C10 -173.68(18) 4_666 . . . ?
O1 Cd1 N1 C10 6.6(3) . . . . ?
O8 Cd1 N1 C10 98.67(19) . . . . ?
O7 Cd1 N1 C10 -78.79(19) . . . . ?
O2 Cd1 N1 C10 3.54(18) . . . . ?
C7 Cd1 N1 C10 5.0(2) . . . . ?
O6 Cd2 N2 C12 -5.4(15) 1_645 . . . ?
N3 Cd2 N2 C12 178.5(3) . . . . ?
O10 Cd2 N2 C12 -88.0(2) . . . . ?
O5A Cd2 N2 C12 -177(3) 1_645 . . . ?
N6 Cd2 N2 C12 1.9(2) 4_656 . . . ?
O9 Cd2 N2 C12 96.2(2) . . . . ?
O6A Cd2 N2 C12 36(2) 1_645 . . . ?
O6 Cd2 N2 C11 176.7(15) 1_645 . . . ?
N3 Cd2 N2 C11 0.51(17) . . . . ?
O10 Cd2 N2 C11 94.00(17) . . . . ?
O5A Cd2 N2 C11 5(3) 1_645 . . . ?
N6 Cd2 N2 C11 -176.13(18) 4_656 . . . ?
O9 Cd2 N2 C11 -81.81(17) . . . . ?
O6A Cd2 N2 C11 -142.3(19) 1_645 . . . ?
O6 Cd2 N3 C14 -178.3(8) 1_645 . . . ?
O10 Cd2 N3 C14 -88.5(2) . . . . ?
O5A Cd2 N3 C14 -178.7(11) 1_645 . . . ?
N6 Cd2 N3 C14 6.2(3) 4_656 . . . ?
O9 Cd2 N3 C14 93.6(2) . . . . ?
O6A Cd2 N3 C14 152.9(16) 1_645 . . . ?
N2 Cd2 N3 C14 -0.32(19) . . . . ?
O6 Cd2 N3 N4 4.0(8) 1_645 . . . ?
O10 Cd2 N3 N4 93.8(3) . . . . ?
O5A Cd2 N3 N4 3.6(11) 1_645 . . . ?
N6 Cd2 N3 N4 -171.4(2) 4_656 . . . ?
O9 Cd2 N3 N4 -84.1(3) . . . . ?
O6A Cd2 N3 N4 -24.7(16) 1_645 . . . ?
N2 Cd2 N3 N4 -178.0(3) . . . . ?
C14 N3 N4 C15 0.2(3) . . . . ?
Cd2 N3 N4 C15 178.1(2) . . . . ?
O4 Cd1 O1 C7 177.00(18) 4_666 . . . ?
O8 Cd1 O1 C7 -94.1(2) . . . . ?
O7 Cd1 O1 C7 80.1(2) . . . . ?
N1 Cd1 O1 C7 -3.3(3) . . . . ?
O2 Cd1 O1 C7 0.46(17) . . . . ?
O4 Cd1 O2 C7 -20.0(5) 4_666 . . . ?
O1 Cd1 O2 C7 -0.46(17) . . . . ?
O8 Cd1 O2 C7 88.69(17) . . . . ?
O7 Cd1 O2 C7 -97.31(17) . . . . ?
N1 Cd1 O2 C7 177.16(17) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
C7 C1 C2 C3 179.7(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 C8 179.3(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C8 C3 C4 C5 -179.1(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C3 C4 C5 C9 179.3(3) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C7 C1 C6 C5 -179.4(3) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C9 C5 C6 C1 -179.8(3) . . . . ?
Cd1 O2 C7 O1 0.8(3) . . . . ?
Cd1 O2 C7 C1 -179.9(3) . . . . ?
Cd1 O1 C7 O2 -0.9(3) . . . . ?
Cd1 O1 C7 C1 179.7(2) . . . . ?
C6 C1 C7 O2 -175.7(3) . . . . ?
C2 C1 C7 O2 4.6(4) . . . . ?
C6 C1 C7 O1 3.7(4) . . . . ?
C2 C1 C7 O1 -176.1(3) . . . . ?
C6 C1 C7 Cd1 5.0(13) . . . . ?
C2 C1 C7 Cd1 -174.8(10) . . . . ?
O4 Cd1 C7 O2 174.61(15) 4_666 . . . ?
O1 Cd1 C7 O2 179.2(3) . . . . ?
O8 Cd1 C7 O2 -93.46(17) . . . . ?
O7 Cd1 C7 O2 79.92(17) . . . . ?
N1 Cd1 C7 O2 -3.09(19) . . . . ?
O4 Cd1 C7 O1 -4.6(3) 4_666 . . . ?
O8 Cd1 C7 O1 87.4(2) . . . . ?
O7 Cd1 C7 O1 -99.3(2) . . . . ?
N1 Cd1 C7 O1 177.72(19) . . . . ?
O2 Cd1 C7 O1 -179.2(3) . . . . ?
O4 Cd1 C7 C1 -6.0(12) 4_666 . . . ?
O1 Cd1 C7 C1 -1.5(11) . . . . ?
O8 Cd1 C7 C1 85.9(12) . . . . ?
O7 Cd1 C7 C1 -100.7(12) . . . . ?
N1 Cd1 C7 C1 176.3(12) . . . . ?
O2 Cd1 C7 C1 179.4(13) . . . . ?
Cd1 O4 C8 O3 -49.6(5) 4_565 . . . ?
Cd1 O4 C8 C3 131.3(2) 4_565 . . . ?
C4 C3 C8 O3 171.1(3) . . . . ?
C2 C3 C8 O3 -8.5(4) . . . . ?
C4 C3 C8 O4 -9.7(4) . . . . ?
C2 C3 C8 O4 170.7(2) . . . . ?
Cd2 O5A C9 O6 -27.5(12) 1_465 . . . ?
Cd2 O5A C9 O5 116(3) 1_465 . . . ?
Cd2 O5A C9 O6A 9.2(12) 1_465 . . . ?
Cd2 O5A C9 C5 -174.7(6) 1_465 . . . ?
Cd2 O6 C9 O5A 28.6(11) 1_465 . . . ?
Cd2 O6 C9 O5 8.8(14) 1_465 . . . ?
Cd2 O6 C9 O6A -87.2(11) 1_465 . . . ?
Cd2 O6 C9 C5 -179.4(3) 1_465 . . . ?
Cd2 O6A C9 O5A -8.8(12) 1_465 . . . ?
Cd2 O6A C9 O6 66.9(12) 1_465 . . . ?
Cd2 O6A C9 O5 -40.6(17) 1_465 . . . ?
Cd2 O6A C9 C5 174.4(3) 1_465 . . . ?
C4 C5 C9 O5A -26(3) . . . . ?
C6 C5 C9 O5A 154(3) . . . . ?
C4 C5 C9 O6 -168.0(13) . . . . ?
C6 C5 C9 O6 11.5(14) . . . . ?
C4 C5 C9 O5 4.4(7) . . . . ?
C6 C5 C9 O5 -176.1(6) . . . . ?
C4 C5 C9 O6A 150(2) . . . . ?
C6 C5 C9 O6A -30(2) . . . . ?
C13 N1 C10 C11 -1.5(4) . . . . ?
Cd1 N1 C10 C11 175.44(18) . . . . ?
C12 N2 C11 C10 0.1(4) . . . . ?
Cd2 N2 C11 C10 178.39(18) . . . . ?
C12 N2 C11 C14 -178.9(2) . . . . ?
Cd2 N2 C11 C14 -0.6(3) . . . . ?
N1 C10 C11 N2 1.2(4) . . . . ?
N1 C10 C11 C14 -179.8(2) . . . . ?
C11 N2 C12 C13 -1.0(4) . . . . ?
Cd2 N2 C12 C13 -178.9(2) . . . . ?
C10 N1 C13 C12 0.7(4) . . . . ?
Cd1 N1 C13 C12 -176.0(2) . . . . ?
N2 C12 C13 N1 0.6(4) . . . . ?
N4 N3 C14 N5 -0.6(3) . . . . ?
Cd2 N3 C14 N5 -178.84(16) . . . . ?
N4 N3 C14 C11 178.4(2) . . . . ?
Cd2 N3 C14 C11 0.1(3) . . . . ?
C15 N5 C14 N3 0.7(3) . . . . ?
C15 N5 C14 C11 -178.2(2) . . . . ?
N2 C11 C14 N3 0.4(4) . . . . ?
C10 C11 C14 N3 -178.6(2) . . . . ?
N2 C11 C14 N5 179.2(2) . . . . ?
C10 C11 C14 N5 0.2(4) . . . . ?
N3 N4 C15 N5 0.3(3) . . . . ?
N3 N4 C15 C16 -178.3(2) . . . . ?
C14 N5 C15 N4 -0.6(3) . . . . ?
C14 N5 C15 C16 178.0(2) . . . . ?
N4 C15 C16 C17 167.3(3) . . . . ?
N5 C15 C16 C17 -11.1(4) . . . . ?
N4 C15 C16 C20 -12.0(4) . . . . ?
N5 C15 C16 C20 169.6(3) . . . . ?
C20 C16 C17 C18 -0.3(4) . . . . ?
C15 C16 C17 C18 -179.6(3) . . . . ?
C19 N6 C18 C17 -1.0(4) . . . . ?
Cd2 N6 C18 C17 -170.0(2) 4 . . . ?
C16 C17 C18 N6 0.6(5) . . . . ?
C18 N6 C19 C20 1.0(4) . . . . ?
Cd2 N6 C19 C20 170.6(2) 4 . . . ?
N6 C19 C20 C16 -0.7(5) . . . . ?
C17 C16 C20 C19 0.3(4) . . . . ?
C15 C16 C20 C19 179.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19 O10 0.93 2.59 3.256(3) 129.0 4
C10 H10 O2 0.93 2.37 3.131(3) 138.8 .
O10 H7W O2 0.85 1.91 2.759(2) 172.5 3_655
O10 H8W N5 0.85 2.00 2.851(3) 176.9 3_655
O9 H6W O5 0.85 2.10 2.852(13) 147.7 3
O9 H5W N4 0.85 2.51 3.259(3) 148.3 3_645
O8 H4W O9 0.85 2.08 2.927(3) 172.4 2
O8 H3W O3 0.85 1.75 2.602(3) 175.7 3
O7 H2W N4 0.85 2.05 2.874(3) 162.7 3_655
O7 H1W O5A 0.85 1.94 2.715(17) 150.1 3_565
O7 H1W O5 0.85 1.91 2.636(8) 142.2 3_565
C19 H19 O10 0.93 2.59 3.256(3) 129.0 4
C10 H10 O2 0.93 2.37 3.131(3) 138.8 .
O10 H7W O2 0.85 1.91 2.759(2) 172.5 3_655
O10 H8W N5 0.85 2.00 2.851(3) 176.9 3_655
O9 H6W O5 0.85 2.10 2.852(13) 147.7 3
O9 H5W N4 0.85 2.51 3.259(3) 148.3 3_645
O8 H4W O9 0.85 2.08 2.927(3) 172.4 2
O8 H3W O3 0.85 1.75 2.602(3) 175.7 3
O7 H2W N4 0.85 2.05 2.874(3) 162.7 3_655
O7 H1W O5A 0.85 1.94 2.715(17) 150.1 3_565
O7 H1W O5 0.85 1.91 2.636(8) 142.2 3_565
C19 H19 O10 0.93 2.59 3.256(3) 129.0 4
C10 H10 O2 0.93 2.37 3.131(3) 138.8 .
O10 H7W O2 0.85 1.91 2.759(2) 172.5 3_655
O10 H8W N5 0.85 2.00 2.851(3) 176.9 3_655
O9 H6W O5 0.85 2.10 2.852(13) 147.7 3
O9 H5W N4 0.85 2.51 3.259(3) 148.3 3_645
O8 H4W O9 0.85 2.08 2.927(3) 172.4 2
O8 H3W O3 0.85 1.75 2.602(3) 175.7 3
O7 H2W N4 0.85 2.05 2.874(3) 162.7 3_655
O7 H1W O5 0.85 1.91 2.636(8) 142.2 3_565
O8 H3W O3 0.85 1.75 2.602(3) 175.7 3
O7 H1W O5 0.85 1.91 2.636(8) 142.2 3_565
O7 H2W N4 0.85 2.05 2.874(3) 162.7 3_655
O7 H2W N3 0.85 2.82 3.594(3) 152.3 3_655
O10 H8W N5 0.85 2.00 2.851(3) 176.9 3_655
O10 H7W O2 0.85 1.91 2.759(2) 172.5 3_655
O9 H5W N4 0.85 2.51 3.259(3) 148.3 3_645
O9 H5W O7 0.85 2.87 3.100(3) 97.5 1_545
O9 H6W O5 0.85 2.10 2.852(13) 147.7 3
O7 H1W O5 0.85 1.91 2.636(8) 142.2 3_565
O7 H1W O5A 0.85 1.94 2.715(17) 150.1 3_565
O7 H2W N4 0.85 2.05 2.874(3) 162.7 3_655
O8 H3W O3 0.85 1.75 2.602(3) 175.7 3
O8 H4W O9 0.85 2.08 2.927(3) 172.4 2
O9 H5W N4 0.85 2.51 3.259(3) 148.3 3_645
O9 H6W O5 0.85 2.10 2.852(13) 147.7 3
O10 H8W N5 0.85 2.00 2.851(3) 176.9 3_655
O10 H7W O2 0.85 1.91 2.759(2) 172.5 3_655
C10 H10 O2 0.93 2.37 3.131(3) 138.8 .
C19 H19 O10 0.93 2.59 3.256(3) 129.0 4

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.121
_database_code_depnum_ccdc_archive 'CCDC 947865'
#######################################################################
#
#                 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_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H28 Cd3 N12 O14'
_chemical_formula_weight         1141.86

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.1335(19)
_cell_length_b                   16.014(4)
_cell_length_c                   16.343(4)
_cell_angle_alpha                62.282(2)
_cell_angle_beta                 87.655(2)
_cell_angle_gamma                87.504(2)
_cell_volume                     1882.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9047
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.22

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_T_max  0.6974
_exptl_absorpt_process_details   sadabs

_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  'phi and omega scans'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12989
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6817
_reflns_number_gt                6260
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0194P)^2^+2.0625P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6817
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0490
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Cd1 Cd 0.66033(2) 0.620143(13) 0.741135(12) 0.02590(6) Uani 1 1 d . . .
Cd2 Cd 0.67144(3) 0.339910(13) 0.765738(13) 0.02915(6) Uani 1 1 d . . .
Cd3 Cd 0.88370(2) -0.004862(12) 0.667273(12) 0.02155(5) Uani 1 1 d . . .
O1 O 0.6966(2) 0.76538(12) 0.62545(13) 0.0314(4) Uani 1 1 d . . .
O2 O 0.8089(2) 0.85955(12) 0.67211(13) 0.0312(4) Uani 1 1 d . . .
O3 O 0.1431(2) 0.94387(14) 0.65630(13) 0.0343(5) Uani 1 1 d . . .
O4 O 0.0784(2) 1.07814(14) 0.53516(14) 0.0397(5) Uani 1 1 d . . .
O5 O 0.4170(3) 0.66358(17) 0.78943(14) 0.0495(6) Uani 1 1 d . . .
H1W H 0.3243 0.6854 0.7650 0.074 Uiso 1 1 d R . .
H2W H 0.3878 0.6460 0.8455 0.074 Uiso 1 1 d R . .
O6 O 0.9399(3) 0.58977(15) 0.71732(14) 0.0398(5) Uani 1 1 d . . .
H3W H 0.9627 0.5315 0.7510 0.060 Uiso 1 1 d R . .
H4W H 0.9534 0.6136 0.6590 0.060 Uiso 1 1 d R . .
O7 O 0.4093(3) 0.3211(2) 0.7425(2) 0.0777(10) Uani 1 1 d . . .
H5W H 0.3679 0.2667 0.7667 0.117 Uiso 1 1 d R . .
H6W H 0.3585 0.3607 0.6949 0.117 Uiso 1 1 d R . .
O8 O 0.7112(3) 0.16810(15) 0.82560(14) 0.0402(5) Uani 1 1 d . . .
O9 O 0.8920(3) 0.24943(14) 0.85203(15) 0.0472(6) Uani 1 1 d . . .
O10 O 0.9845(3) 0.07219(13) 0.75458(12) 0.0373(5) Uani 1 1 d . . .
O11 O 0.8552(3) -0.06263(14) 0.82439(13) 0.0372(5) Uani 1 1 d . . .
O12 O 0.2912(3) 0.15083(17) 0.8014(2) 0.0716(8) Uani 1 1 d . . .
H7W H 0.3610 0.1050 0.8221 0.107 Uiso 1 1 d R . .
H8W H 0.1934 0.1367 0.7974 0.107 Uiso 1 1 d R . .
O13 O 0.0898(3) 0.40770(18) 0.77689(17) 0.0630(7) Uani 1 1 d . . .
H9W H 0.1195 0.3882 0.8322 0.095 Uiso 1 1 d R . .
H10W H 0.0424 0.3551 0.7991 0.095 Uiso 1 1 d R . .
O14 O 0.1273(3) 0.74105(19) 0.72129(19) 0.0664(8) Uani 1 1 d . . .
H11W H 0.0736 0.6974 0.7199 0.100 Uiso 1 1 d R . .
H12W H 0.0976 0.7969 0.7099 0.100 Uiso 1 1 d R . .
N1 N 0.7478(3) 0.63061(16) 0.87760(15) 0.0311(5) Uani 1 1 d . . .
N2 N 0.8239(4) 0.6192(2) 1.04683(19) 0.0577(8) Uani 1 1 d . . .
N3 N 0.6614(3) 0.46986(15) 0.86706(15) 0.0307(5) Uani 1 1 d . . .
N4 N 0.6228(3) 0.37993(15) 0.88541(15) 0.0306(5) Uani 1 1 d . . .
N5 N 0.6626(3) 0.38015(16) 1.02053(15) 0.0331(5) Uani 1 1 d . . .
N6 N 0.5577(3) 0.03172(17) 1.13002(19) 0.0445(7) Uani 1 1 d . . .
N7 N 0.8219(3) 0.34787(15) 0.62770(15) 0.0306(5) Uani 1 1 d . . .
N8 N 0.9640(3) 0.37593(16) 0.45965(17) 0.0338(5) Uani 1 1 d . . .
N9 N 0.6646(3) 0.49234(15) 0.64627(15) 0.0283(5) Uani 1 1 d . . .
N10 N 0.5815(3) 0.57421(14) 0.63333(15) 0.0278(5) Uani 1 1 d . . .
N11 N 0.6456(3) 0.58512(15) 0.49306(15) 0.0262(5) Uani 1 1 d . . .
N12 N 0.2991(3) 0.88649(14) 0.40760(14) 0.0249(5) Uani 1 1 d . . .
C1 C 0.7957(4) 0.7057(2) 0.8849(2) 0.0390(7) Uani 1 1 d . . .
H1 H 0.8034 0.7635 0.8320 0.047 Uiso 1 1 calc R . .
C2 C 0.8337(5) 0.6992(2) 0.9687(2) 0.0493(9) Uani 1 1 d . . .
H2 H 0.8677 0.7529 0.9707 0.059 Uiso 1 1 calc R . .
C3 C 0.7756(5) 0.5439(2) 1.0403(2) 0.0507(9) Uani 1 1 d . . .
H3 H 0.7679 0.4864 1.0936 0.061 Uiso 1 1 calc R . .
C4 C 0.7366(4) 0.54890(19) 0.95635(19) 0.0321(6) Uani 1 1 d . . .
C5 C 0.6856(4) 0.46648(18) 0.94832(18) 0.0300(6) Uani 1 1 d . . .
C6 C 0.6259(4) 0.32908(18) 0.97803(18) 0.0294(6) Uani 1 1 d . . .
C7 C 0.5971(4) 0.22680(19) 1.02966(19) 0.0313(6) Uani 1 1 d . . .
C8 C 0.6695(4) 0.1740(2) 1.1154(2) 0.0378(7) Uani 1 1 d . . .
H8 H 0.7319 0.2030 1.1409 0.045 Uiso 1 1 calc R . .
C9 C 0.6465(4) 0.0776(2) 1.1617(2) 0.0421(7) Uani 1 1 d . . .
H9 H 0.6963 0.0430 1.2185 0.051 Uiso 1 1 calc R . .
C10 C 0.4841(4) 0.0836(2) 1.0494(2) 0.0409(7) Uani 1 1 d . . .
H10 H 0.4175 0.0531 1.0272 0.049 Uiso 1 1 calc R . .
C11 C 0.5012(4) 0.1797(2) 0.9971(2) 0.0357(7) Uani 1 1 d . . .
H11 H 0.4490 0.2125 0.9409 0.043 Uiso 1 1 calc R . .
C12 C 0.9203(4) 0.28221(19) 0.6207(2) 0.0351(7) Uani 1 1 d . . .
H12 H 0.9405 0.2253 0.6733 0.042 Uiso 1 1 calc R . .
C13 C 0.9925(4) 0.2971(2) 0.5373(2) 0.0355(7) Uani 1 1 d . . .
H13 H 1.0630 0.2507 0.5354 0.043 Uiso 1 1 calc R . .
C14 C 0.8650(4) 0.44190(19) 0.46597(19) 0.0311(6) Uani 1 1 d . . .
H14 H 0.8420 0.4977 0.4128 0.037 Uiso 1 1 calc R . .
C15 C 0.7959(3) 0.42892(17) 0.55009(18) 0.0251(5) Uani 1 1 d . . .
C16 C 0.6994(3) 0.50259(17) 0.56160(18) 0.0252(5) Uani 1 1 d . . .
C17 C 0.5739(3) 0.62687(17) 0.54071(18) 0.0240(5) Uani 1 1 d . . .
C18 C 0.4844(3) 0.71872(17) 0.49632(17) 0.0236(5) Uani 1 1 d . . .
C19 C 0.5159(4) 0.7819(2) 0.40420(19) 0.0335(6) Uani 1 1 d . . .
H19 H 0.6003 0.7693 0.3710 0.040 Uiso 1 1 calc R . .
C20 C 0.4200(3) 0.86373(19) 0.36250(19) 0.0329(6) Uani 1 1 d . . .
H20 H 0.4402 0.9049 0.3004 0.039 Uiso 1 1 calc R . .
C21 C 0.2722(3) 0.82601(18) 0.49726(18) 0.0260(6) Uani 1 1 d . . .
H21 H 0.1900 0.8412 0.5298 0.031 Uiso 1 1 calc R . .
C22 C 0.3609(3) 0.74257(18) 0.54315(18) 0.0267(6) Uani 1 1 d . . .
H22 H 0.3380 0.7025 0.6052 0.032 Uiso 1 1 calc R . .
C23 C 0.7171(3) 0.84476(17) 0.62063(16) 0.0216(5) Uani 1 1 d . . .
C24 C 0.6096(3) 0.92605(16) 0.55415(17) 0.0201(5) Uani 1 1 d . . .
C25 C 0.4557(3) 0.93618(17) 0.58859(17) 0.0225(5) Uani 1 1 d . . .
H25 H 0.4254 0.8932 0.6487 0.027 Uiso 1 1 calc R . .
C26 C 0.3446(3) 1.00873(17) 0.53610(17) 0.0205(5) Uani 1 1 d . . .
C27 C 0.1772(3) 1.01170(18) 0.57766(18) 0.0246(5) Uani 1 1 d . . .
C28 C 0.8377(4) 0.17171(19) 0.86338(17) 0.0286(6) Uani 1 1 d . . .
C29 C 0.9266(3) 0.08272(17) 0.93087(17) 0.0233(5) Uani 1 1 d . . .
C30 C 0.9535(3) 0.00279(18) 0.91730(17) 0.0238(5) Uani 1 1 d . . .
C31 C 1.0255(3) -0.07843(18) 0.98661(17) 0.0254(5) Uani 1 1 d . . .
H31 H 1.0419 -0.1314 0.9775 0.030 Uiso 1 1 calc R . .
C32 C 0.9250(3) 0.00504(18) 0.82611(17) 0.0254(6) Uani 1 1 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
Cd1 0.03709(11) 0.01811(10) 0.01997(10) -0.00695(8) -0.00215(8) 0.00337(8)
Cd2 0.04203(12) 0.01803(10) 0.02391(10) -0.00717(8) -0.00425(8) 0.00687(8)
Cd3 0.02430(10) 0.01995(10) 0.01878(9) -0.00788(7) -0.00267(7) 0.00452(7)
O1 0.0436(11) 0.0155(9) 0.0316(10) -0.0077(8) -0.0084(9) 0.0008(8)
O2 0.0394(11) 0.0222(10) 0.0317(10) -0.0118(8) -0.0151(9) 0.0053(8)
O3 0.0303(10) 0.0335(11) 0.0270(10) -0.0045(9) 0.0067(8) 0.0029(8)
O4 0.0292(10) 0.0359(11) 0.0381(11) -0.0053(9) 0.0038(9) 0.0117(9)
O5 0.0434(13) 0.0704(16) 0.0308(11) -0.0218(11) -0.0029(9) 0.0203(11)
O6 0.0439(12) 0.0381(12) 0.0337(11) -0.0140(9) -0.0012(9) 0.0074(9)
O7 0.0455(15) 0.0588(17) 0.153(3) -0.068(2) -0.0312(17) 0.0119(12)
O8 0.0420(12) 0.0360(11) 0.0361(11) -0.0113(9) -0.0151(10) 0.0119(9)
O9 0.0673(15) 0.0207(11) 0.0459(13) -0.0081(10) -0.0208(11) 0.0056(10)
O10 0.0652(14) 0.0237(10) 0.0196(10) -0.0072(8) -0.0020(9) 0.0011(9)
O11 0.0502(13) 0.0392(12) 0.0261(10) -0.0179(9) 0.0010(9) -0.0113(10)
O12 0.0502(15) 0.0419(14) 0.096(2) -0.0107(14) 0.0126(15) -0.0037(12)
O13 0.087(2) 0.0518(15) 0.0454(14) -0.0175(12) -0.0039(13) -0.0081(14)
O14 0.0507(15) 0.0595(17) 0.088(2) -0.0342(15) -0.0139(14) 0.0220(13)
N1 0.0413(14) 0.0238(12) 0.0249(12) -0.0087(10) 0.0005(10) -0.0003(10)
N2 0.097(2) 0.0420(17) 0.0360(15) -0.0179(13) -0.0094(15) -0.0177(16)
N3 0.0456(14) 0.0192(11) 0.0239(11) -0.0073(9) -0.0027(10) 0.0011(10)
N4 0.0466(14) 0.0172(11) 0.0247(12) -0.0072(9) -0.0004(10) 0.0022(10)
N5 0.0509(15) 0.0209(11) 0.0216(11) -0.0048(9) -0.0013(10) -0.0007(10)
N6 0.0537(17) 0.0256(13) 0.0447(16) -0.0083(12) 0.0035(13) -0.0043(12)
N7 0.0398(13) 0.0188(11) 0.0304(12) -0.0092(10) -0.0032(10) 0.0042(10)
N8 0.0372(13) 0.0286(13) 0.0381(14) -0.0179(11) 0.0029(11) -0.0008(10)
N9 0.0407(13) 0.0166(11) 0.0275(12) -0.0103(9) -0.0079(10) 0.0066(9)
N10 0.0393(13) 0.0158(10) 0.0268(12) -0.0088(9) -0.0073(10) 0.0076(9)
N11 0.0329(12) 0.0182(11) 0.0256(11) -0.0088(9) -0.0045(9) 0.0041(9)
N12 0.0286(12) 0.0180(10) 0.0251(11) -0.0076(9) -0.0059(9) 0.0045(9)
C1 0.056(2) 0.0249(15) 0.0315(16) -0.0089(13) 0.0017(14) -0.0058(13)
C2 0.073(2) 0.0351(18) 0.0423(19) -0.0188(15) -0.0013(17) -0.0157(16)
C3 0.088(3) 0.0304(17) 0.0277(16) -0.0075(14) -0.0076(16) -0.0123(17)
C4 0.0425(16) 0.0243(14) 0.0272(14) -0.0100(12) -0.0006(12) -0.0017(12)
C5 0.0406(16) 0.0210(13) 0.0242(13) -0.0070(11) -0.0010(11) 0.0009(11)
C6 0.0401(16) 0.0206(13) 0.0236(13) -0.0072(11) 0.0007(11) 0.0007(11)
C7 0.0401(16) 0.0231(14) 0.0269(14) -0.0090(12) 0.0072(12) 0.0004(12)
C8 0.0515(19) 0.0265(15) 0.0317(15) -0.0104(13) -0.0019(13) -0.0004(13)
C9 0.056(2) 0.0279(16) 0.0328(16) -0.0057(13) -0.0019(14) 0.0019(14)
C10 0.0435(18) 0.0351(17) 0.0473(19) -0.0215(15) 0.0049(15) -0.0088(14)
C11 0.0433(17) 0.0329(16) 0.0290(15) -0.0130(13) 0.0021(13) -0.0019(13)
C12 0.0471(18) 0.0189(13) 0.0346(16) -0.0090(12) -0.0063(13) 0.0089(12)
C13 0.0372(16) 0.0253(15) 0.0462(18) -0.0190(13) -0.0028(13) 0.0069(12)
C14 0.0408(16) 0.0215(13) 0.0283(14) -0.0093(11) -0.0027(12) 0.0008(11)
C15 0.0290(14) 0.0170(12) 0.0283(14) -0.0093(11) -0.0062(11) 0.0006(10)
C16 0.0318(14) 0.0165(12) 0.0261(13) -0.0087(11) -0.0058(11) 0.0011(10)
C17 0.0276(13) 0.0185(12) 0.0265(13) -0.0107(11) -0.0055(11) 0.0021(10)
C18 0.0283(13) 0.0183(12) 0.0258(13) -0.0113(11) -0.0088(10) 0.0035(10)
C19 0.0360(16) 0.0323(15) 0.0278(14) -0.0114(12) 0.0002(12) 0.0107(12)
C20 0.0374(16) 0.0263(14) 0.0237(14) -0.0027(11) 0.0010(12) 0.0058(12)
C21 0.0278(14) 0.0263(14) 0.0247(13) -0.0128(11) -0.0037(11) 0.0046(11)
C22 0.0321(14) 0.0237(13) 0.0203(13) -0.0067(11) -0.0041(11) 0.0020(11)
C23 0.0233(13) 0.0193(13) 0.0183(12) -0.0057(10) 0.0009(10) 0.0014(10)
C24 0.0225(12) 0.0148(11) 0.0231(12) -0.0086(10) -0.0038(10) 0.0009(9)
C25 0.0265(13) 0.0173(12) 0.0198(12) -0.0054(10) 0.0005(10) -0.0013(10)
C26 0.0229(12) 0.0176(12) 0.0221(12) -0.0102(10) -0.0015(10) -0.0005(9)
C27 0.0258(13) 0.0251(13) 0.0262(13) -0.0146(11) -0.0021(11) 0.0013(10)
C28 0.0418(16) 0.0237(14) 0.0191(13) -0.0098(11) -0.0003(12) 0.0082(12)
C29 0.0276(13) 0.0206(12) 0.0198(12) -0.0080(10) -0.0005(10) 0.0023(10)
C30 0.0289(14) 0.0219(13) 0.0196(12) -0.0091(10) 0.0000(10) 0.0017(10)
C31 0.0340(14) 0.0201(13) 0.0229(13) -0.0111(11) -0.0007(11) 0.0027(11)
C32 0.0316(14) 0.0227(13) 0.0233(13) -0.0122(11) -0.0062(11) 0.0098(11)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2349(18) . ?
Cd1 O5 2.299(2) . ?
Cd1 N10 2.323(2) . ?
Cd1 N3 2.328(2) . ?
Cd1 O6 2.359(2) . ?
Cd1 N1 2.449(2) . ?
Cd2 O7 2.238(3) . ?
Cd2 N9 2.310(2) . ?
Cd2 O9 2.321(2) . ?
Cd2 N4 2.339(2) . ?
Cd2 O8 2.465(2) . ?
Cd2 N7 2.475(2) . ?
Cd2 C28 2.737(3) . ?
Cd3 O2 2.2455(19) 1_545 ?
Cd3 N12 2.246(2) 2_666 ?
Cd3 O3 2.2611(19) 1_645 ?
Cd3 O11 2.2941(19) . ?
Cd3 O10 2.460(2) . ?
Cd3 O4 2.484(2) 1_645 ?
Cd3 C27 2.706(3) 1_645 ?
Cd3 C32 2.708(3) . ?
O1 C23 1.255(3) . ?
O2 C23 1.255(3) . ?
O2 Cd3 2.2455(19) 1_565 ?
O3 C27 1.268(3) . ?
O3 Cd3 2.2611(19) 1_465 ?
O4 C27 1.243(3) . ?
O4 Cd3 2.484(2) 1_465 ?
O5 H1W 0.8500 . ?
O5 H2W 0.8500 . ?
O6 H3W 0.8500 . ?
O6 H4W 0.8501 . ?
O7 H5W 0.8499 . ?
O7 H6W 0.8500 . ?
O8 C28 1.238(3) . ?
O9 C28 1.267(3) . ?
O10 C32 1.259(3) . ?
O11 C32 1.257(3) . ?
O12 H7W 0.8500 . ?
O12 H8W 0.8500 . ?
O13 H9W 0.8501 . ?
O13 H10W 0.8500 . ?
O14 H11W 0.8493 . ?
O14 H12W 0.8499 . ?
N1 C1 1.338(4) . ?
N1 C4 1.346(3) . ?
N2 C2 1.325(4) . ?
N2 C3 1.336(4) . ?
N3 C5 1.326(4) . ?
N3 N4 1.376(3) . ?
N4 C6 1.345(3) . ?
N5 C6 1.344(4) . ?
N5 C5 1.351(3) . ?
N6 C9 1.327(4) . ?
N6 C10 1.337(4) . ?
N7 C12 1.338(3) . ?
N7 C15 1.343(3) . ?
N8 C13 1.329(4) . ?
N8 C14 1.340(4) . ?
N9 C16 1.335(3) . ?
N9 N10 1.377(3) . ?
N10 C17 1.350(3) . ?
N11 C16 1.344(3) . ?
N11 C17 1.344(3) . ?
N12 C20 1.342(3) . ?
N12 C21 1.344(3) . ?
N12 Cd3 2.246(2) 2_666 ?
C1 C2 1.371(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.464(4) . ?
C6 C7 1.477(4) . ?
C7 C11 1.385(4) . ?
C7 C8 1.395(4) . ?
C8 C9 1.385(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.381(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.381(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.389(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.469(4) . ?
C17 C18 1.476(3) . ?
C18 C22 1.384(4) . ?
C18 C19 1.389(4) . ?
C19 C20 1.384(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.377(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.517(3) . ?
C24 C25 1.386(3) . ?
C24 C26 1.400(3) 2_676 ?
C25 C26 1.395(3) . ?
C25 H25 0.9300 . ?
C26 C24 1.400(3) 2_676 ?
C26 C27 1.506(3) . ?
C27 Cd3 2.706(3) 1_465 ?
C28 C29 1.511(3) . ?
C29 C31 1.389(4) 2_757 ?
C29 C30 1.404(4) . ?
C30 C31 1.391(3) . ?
C30 C32 1.501(3) . ?
C31 C29 1.389(4) 2_757 ?
C31 H31 0.9300 . ?

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
O1 Cd1 O5 92.74(8) . . ?
O1 Cd1 N10 88.61(7) . . ?
O5 Cd1 N10 104.18(8) . . ?
O1 Cd1 N3 171.74(8) . . ?
O5 Cd1 N3 92.61(8) . . ?
N10 Cd1 N3 96.17(8) . . ?
O1 Cd1 O6 86.46(7) . . ?
O5 Cd1 O6 164.79(8) . . ?
N10 Cd1 O6 90.99(8) . . ?
N3 Cd1 O6 86.73(8) . . ?
O1 Cd1 N1 103.80(7) . . ?
O5 Cd1 N1 78.72(8) . . ?
N10 Cd1 N1 167.20(7) . . ?
N3 Cd1 N1 71.13(8) . . ?
O6 Cd1 N1 86.72(8) . . ?
O7 Cd2 N9 90.98(10) . . ?
O7 Cd2 O9 138.74(9) . . ?
N9 Cd2 O9 129.70(8) . . ?
O7 Cd2 N4 97.68(10) . . ?
N9 Cd2 N4 96.48(8) . . ?
O9 Cd2 N4 85.58(8) . . ?
O7 Cd2 O8 87.11(8) . . ?
N9 Cd2 O8 151.87(7) . . ?
O9 Cd2 O8 54.31(7) . . ?
N4 Cd2 O8 111.60(7) . . ?
O7 Cd2 N7 104.08(10) . . ?
N9 Cd2 N7 69.44(7) . . ?
O9 Cd2 N7 87.30(8) . . ?
N4 Cd2 N7 154.03(8) . . ?
O8 Cd2 N7 83.81(7) . . ?
O7 Cd2 C28 112.58(10) . . ?
N9 Cd2 C28 149.88(8) . . ?
O9 Cd2 C28 27.47(8) . . ?
N4 Cd2 C28 98.51(8) . . ?
O8 Cd2 C28 26.89(8) . . ?
N7 Cd2 C28 86.18(7) . . ?
O2 Cd3 N12 111.96(7) 1_545 2_666 ?
O2 Cd3 O3 84.69(7) 1_545 1_645 ?
N12 Cd3 O3 142.54(7) 2_666 1_645 ?
O2 Cd3 O11 93.26(7) 1_545 . ?
N12 Cd3 O11 111.22(8) 2_666 . ?
O3 Cd3 O11 100.51(7) 1_645 . ?
O2 Cd3 O10 146.45(6) 1_545 . ?
N12 Cd3 O10 92.18(7) 2_666 . ?
O3 Cd3 O10 89.86(7) 1_645 . ?
O11 Cd3 O10 55.22(7) . . ?
O2 Cd3 O4 110.10(7) 1_545 1_645 ?
N12 Cd3 O4 87.49(7) 2_666 1_645 ?
O3 Cd3 O4 55.04(6) 1_645 1_645 ?
O11 Cd3 O4 142.39(7) . 1_645 ?
O10 Cd3 O4 93.26(7) . 1_645 ?
O2 Cd3 C27 97.98(7) 1_545 1_645 ?
N12 Cd3 C27 114.77(8) 2_666 1_645 ?
O3 Cd3 C27 27.77(7) 1_645 1_645 ?
O11 Cd3 C27 123.71(8) . 1_645 ?
O10 Cd3 C27 92.08(7) . 1_645 ?
O4 Cd3 C27 27.28(7) 1_645 1_645 ?
O2 Cd3 C32 120.20(7) 1_545 . ?
N12 Cd3 C32 102.67(8) 2_666 . ?
O3 Cd3 C32 96.25(7) 1_645 . ?
O11 Cd3 C32 27.55(8) . . ?
O10 Cd3 C32 27.67(7) . . ?
O4 Cd3 C32 118.86(8) 1_645 . ?
C27 Cd3 C32 109.87(8) 1_645 . ?
C23 O1 Cd1 134.65(17) . . ?
C23 O2 Cd3 130.74(16) . 1_565 ?
C27 O3 Cd3 96.03(15) . 1_465 ?
C27 O4 Cd3 86.36(16) . 1_465 ?
Cd1 O5 H1W 134.7 . . ?
Cd1 O5 H2W 125.1 . . ?
H1W O5 H2W 98.2 . . ?
Cd1 O6 H3W 109.2 . . ?
Cd1 O6 H4W 105.2 . . ?
H3W O6 H4W 119.4 . . ?
Cd2 O7 H5W 121.2 . . ?
Cd2 O7 H6W 121.8 . . ?
H5W O7 H6W 112.7 . . ?
C28 O8 Cd2 88.89(17) . . ?
C28 O9 Cd2 94.87(17) . . ?
C32 O10 Cd3 87.20(16) . . ?
C32 O11 Cd3 94.90(16) . . ?
H7W O12 H8W 115.7 . . ?
H9W O13 H10W 83.9 . . ?
H11W O14 H12W 130.7 . . ?
C1 N1 C4 116.9(2) . . ?
C1 N1 Cd1 129.41(18) . . ?
C4 N1 Cd1 113.56(18) . . ?
C2 N2 C3 116.6(3) . . ?
C5 N3 N4 106.2(2) . . ?
C5 N3 Cd1 115.38(17) . . ?
N4 N3 Cd1 137.79(17) . . ?
C6 N4 N3 105.1(2) . . ?
C6 N4 Cd2 132.63(18) . . ?
N3 N4 Cd2 116.71(16) . . ?
C6 N5 C5 102.1(2) . . ?
C9 N6 C10 116.8(3) . . ?
C12 N7 C15 117.3(2) . . ?
C12 N7 Cd2 128.64(18) . . ?
C15 N7 Cd2 114.04(17) . . ?
C13 N8 C14 117.1(2) . . ?
C16 N9 N10 105.6(2) . . ?
C16 N9 Cd2 116.51(16) . . ?
N10 N9 Cd2 133.74(17) . . ?
C17 N10 N9 104.8(2) . . ?
C17 N10 Cd1 128.13(17) . . ?
N9 N10 Cd1 110.52(15) . . ?
C16 N11 C17 101.6(2) . . ?
C20 N12 C21 117.4(2) . . ?
C20 N12 Cd3 121.88(17) . 2_666 ?
C21 N12 Cd3 119.67(17) . 2_666 ?
N1 C1 C2 121.4(3) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
N2 C2 C1 122.5(3) . . ?
N2 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N2 C3 C4 121.9(3) . . ?
N2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
N1 C4 C3 120.7(3) . . ?
N1 C4 C5 116.9(2) . . ?
C3 C4 C5 122.3(3) . . ?
N3 C5 N5 113.3(2) . . ?
N3 C5 C4 122.0(2) . . ?
N5 C5 C4 124.6(2) . . ?
N5 C6 N4 113.3(2) . . ?
N5 C6 C7 122.2(2) . . ?
N4 C6 C7 124.5(2) . . ?
C11 C7 C8 117.7(3) . . ?
C11 C7 C6 123.2(3) . . ?
C8 C7 C6 119.1(3) . . ?
C9 C8 C7 118.7(3) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
N6 C9 C8 124.0(3) . . ?
N6 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
N6 C10 C11 123.7(3) . . ?
N6 C10 H10 118.1 . . ?
C11 C10 H10 118.1 . . ?
C10 C11 C7 119.1(3) . . ?
C10 C11 H11 120.5 . . ?
C7 C11 H11 120.5 . . ?
N7 C12 C13 121.4(3) . . ?
N7 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
N8 C13 C12 121.8(3) . . ?
N8 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
N8 C14 C15 121.6(2) . . ?
N8 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
N7 C15 C14 120.7(2) . . ?
N7 C15 C16 115.9(2) . . ?
C14 C15 C16 123.3(2) . . ?
N9 C16 N11 114.1(2) . . ?
N9 C16 C15 119.9(2) . . ?
N11 C16 C15 125.9(2) . . ?
N11 C17 N10 113.8(2) . . ?
N11 C17 C18 123.2(2) . . ?
N10 C17 C18 122.8(2) . . ?
C22 C18 C19 117.9(2) . . ?
C22 C18 C17 121.4(2) . . ?
C19 C18 C17 120.6(2) . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
N12 C20 C19 123.0(2) . . ?
N12 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
N12 C21 C22 122.9(2) . . ?
N12 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C18 119.6(2) . . ?
C21 C22 H22 120.2 . . ?
C18 C22 H22 120.2 . . ?
O1 C23 O2 124.6(2) . . ?
O1 C23 C24 116.9(2) . . ?
O2 C23 C24 118.2(2) . . ?
C25 C24 C26 118.8(2) . 2_676 ?
C25 C24 C23 115.7(2) . . ?
C26 C24 C23 125.5(2) 2_676 . ?
C24 C25 C26 122.2(2) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C24 119.0(2) . 2_676 ?
C25 C26 C27 118.5(2) . . ?
C24 C26 C27 122.4(2) 2_676 . ?
O4 C27 O3 122.6(2) . . ?
O4 C27 C26 120.4(2) . . ?
O3 C27 C26 117.1(2) . . ?
O4 C27 Cd3 66.36(14) . 1_465 ?
O3 C27 Cd3 56.20(13) . 1_465 ?
C26 C27 Cd3 173.10(18) . 1_465 ?
O8 C28 O9 121.7(2) . . ?
O8 C28 C29 121.1(3) . . ?
O9 C28 C29 117.1(2) . . ?
O8 C28 Cd2 64.22(15) . . ?
O9 C28 Cd2 57.66(14) . . ?
C29 C28 Cd2 170.25(18) . . ?
C31 C29 C30 118.7(2) 2_757 . ?
C31 C29 C28 117.5(2) 2_757 . ?
C30 C29 C28 123.7(2) . . ?
C31 C30 C29 119.5(2) . . ?
C31 C30 C32 118.1(2) . . ?
C29 C30 C32 122.1(2) . . ?
C29 C31 C30 121.8(2) 2_757 . ?
C29 C31 H31 119.1 2_757 . ?
C30 C31 H31 119.1 . . ?
O11 C32 O10 122.7(2) . . ?
O11 C32 C30 119.5(2) . . ?
O10 C32 C30 117.6(2) . . ?
O11 C32 Cd3 57.56(13) . . ?
O10 C32 Cd3 65.12(14) . . ?
C30 C32 Cd3 175.50(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Cd1 O1 C23 62.8(2) . . . . ?
N10 Cd1 O1 C23 166.9(2) . . . . ?
N3 Cd1 O1 C23 -67.6(6) . . . . ?
O6 Cd1 O1 C23 -102.0(2) . . . . ?
N1 Cd1 O1 C23 -16.3(3) . . . . ?
O7 Cd2 O8 C28 -161.74(18) . . . . ?
N9 Cd2 O8 C28 111.6(2) . . . . ?
O9 Cd2 O8 C28 2.65(16) . . . . ?
N4 Cd2 O8 C28 -64.62(18) . . . . ?
N7 Cd2 O8 C28 93.76(17) . . . . ?
O7 Cd2 O9 C28 21.5(3) . . . . ?
N9 Cd2 O9 C28 -147.16(16) . . . . ?
N4 Cd2 O9 C28 118.08(18) . . . . ?
O8 Cd2 O9 C28 -2.59(15) . . . . ?
N7 Cd2 O9 C28 -86.92(17) . . . . ?
O2 Cd3 O10 C32 -23.7(2) 1_545 . . . ?
N12 Cd3 O10 C32 113.58(16) 2_666 . . . ?
O3 Cd3 O10 C32 -103.84(16) 1_645 . . . ?
O11 Cd3 O10 C32 -0.91(15) . . . . ?
O4 Cd3 O10 C32 -158.81(15) 1_645 . . . ?
C27 Cd3 O10 C32 -131.52(16) 1_645 . . . ?
O2 Cd3 O11 C32 168.54(16) 1_545 . . . ?
N12 Cd3 O11 C32 -76.38(17) 2_666 . . . ?
O3 Cd3 O11 C32 83.33(17) 1_645 . . . ?
O10 Cd3 O11 C32 0.91(15) . . . . ?
O4 Cd3 O11 C32 38.9(2) 1_645 . . . ?
C27 Cd3 O11 C32 66.69(18) 1_645 . . . ?
O1 Cd1 N1 C1 4.2(3) . . . . ?
O5 Cd1 N1 C1 -85.9(3) . . . . ?
N10 Cd1 N1 C1 169.7(3) . . . . ?
N3 Cd1 N1 C1 177.4(3) . . . . ?
O6 Cd1 N1 C1 89.7(3) . . . . ?
O1 Cd1 N1 C4 -179.59(19) . . . . ?
O5 Cd1 N1 C4 90.3(2) . . . . ?
N10 Cd1 N1 C4 -14.1(5) . . . . ?
N3 Cd1 N1 C4 -6.39(19) . . . . ?
O6 Cd1 N1 C4 -94.1(2) . . . . ?
O1 Cd1 N3 C5 61.6(6) . . . . ?
O5 Cd1 N3 C5 -68.7(2) . . . . ?
N10 Cd1 N3 C5 -173.3(2) . . . . ?
O6 Cd1 N3 C5 96.1(2) . . . . ?
N1 Cd1 N3 C5 8.4(2) . . . . ?
O1 Cd1 N3 N4 -129.1(5) . . . . ?
O5 Cd1 N3 N4 100.5(3) . . . . ?
N10 Cd1 N3 N4 -4.0(3) . . . . ?
O6 Cd1 N3 N4 -94.7(3) . . . . ?
N1 Cd1 N3 N4 177.7(3) . . . . ?
C5 N3 N4 C6 0.4(3) . . . . ?
Cd1 N3 N4 C6 -169.4(2) . . . . ?
C5 N3 N4 Cd2 -156.64(18) . . . . ?
Cd1 N3 N4 Cd2 33.5(3) . . . . ?
O7 Cd2 N4 C6 96.1(3) . . . . ?
N9 Cd2 N4 C6 -172.0(3) . . . . ?
O9 Cd2 N4 C6 -42.5(3) . . . . ?
O8 Cd2 N4 C6 6.2(3) . . . . ?
N7 Cd2 N4 C6 -117.0(3) . . . . ?
C28 Cd2 N4 C6 -18.2(3) . . . . ?
O7 Cd2 N4 N3 -114.6(2) . . . . ?
N9 Cd2 N4 N3 -22.7(2) . . . . ?
O9 Cd2 N4 N3 106.79(19) . . . . ?
O8 Cd2 N4 N3 155.49(17) . . . . ?
N7 Cd2 N4 N3 32.3(3) . . . . ?
C28 Cd2 N4 N3 131.09(19) . . . . ?
O7 Cd2 N7 C12 -105.5(3) . . . . ?
N9 Cd2 N7 C12 168.9(3) . . . . ?
O9 Cd2 N7 C12 34.4(3) . . . . ?
N4 Cd2 N7 C12 108.5(3) . . . . ?
O8 Cd2 N7 C12 -20.0(2) . . . . ?
C28 Cd2 N7 C12 6.9(3) . . . . ?
O7 Cd2 N7 C15 72.9(2) . . . . ?
N9 Cd2 N7 C15 -12.83(18) . . . . ?
O9 Cd2 N7 C15 -147.32(19) . . . . ?
N4 Cd2 N7 C15 -73.2(3) . . . . ?
O8 Cd2 N7 C15 158.30(19) . . . . ?
C28 Cd2 N7 C15 -174.8(2) . . . . ?
O7 Cd2 N9 C16 -86.6(2) . . . . ?
O9 Cd2 N9 C16 85.9(2) . . . . ?
N4 Cd2 N9 C16 175.6(2) . . . . ?
O8 Cd2 N9 C16 -0.9(3) . . . . ?
N7 Cd2 N9 C16 18.08(19) . . . . ?
C28 Cd2 N9 C16 56.0(3) . . . . ?
O7 Cd2 N9 N10 66.8(2) . . . . ?
O9 Cd2 N9 N10 -120.6(2) . . . . ?
N4 Cd2 N9 N10 -31.0(2) . . . . ?
O8 Cd2 N9 N10 152.5(2) . . . . ?
N7 Cd2 N9 N10 171.5(3) . . . . ?
C28 Cd2 N9 N10 -150.5(2) . . . . ?
C16 N9 N10 C17 0.0(3) . . . . ?
Cd2 N9 N10 C17 -155.4(2) . . . . ?
C16 N9 N10 Cd1 -141.35(18) . . . . ?
Cd2 N9 N10 Cd1 63.2(3) . . . . ?
O1 Cd1 N10 C17 1.2(2) . . . . ?
O5 Cd1 N10 C17 93.6(2) . . . . ?
N3 Cd1 N10 C17 -172.1(2) . . . . ?
O6 Cd1 N10 C17 -85.3(2) . . . . ?
N1 Cd1 N10 C17 -164.7(3) . . . . ?
O1 Cd1 N10 N9 131.05(17) . . . . ?
O5 Cd1 N10 N9 -136.48(17) . . . . ?
N3 Cd1 N10 N9 -42.20(18) . . . . ?
O6 Cd1 N10 N9 44.62(17) . . . . ?
N1 Cd1 N10 N9 -34.9(5) . . . . ?
C4 N1 C1 C2 0.9(5) . . . . ?
Cd1 N1 C1 C2 177.0(2) . . . . ?
C3 N2 C2 C1 0.5(6) . . . . ?
N1 C1 C2 N2 -0.7(6) . . . . ?
C2 N2 C3 C4 -0.4(6) . . . . ?
C1 N1 C4 C3 -0.9(4) . . . . ?
Cd1 N1 C4 C3 -177.6(3) . . . . ?
C1 N1 C4 C5 -179.4(3) . . . . ?
Cd1 N1 C4 C5 3.8(3) . . . . ?
N2 C3 C4 N1 0.7(6) . . . . ?
N2 C3 C4 C5 179.2(3) . . . . ?
N4 N3 C5 N5 -1.2(3) . . . . ?
Cd1 N3 C5 N5 171.30(19) . . . . ?
N4 N3 C5 C4 177.2(3) . . . . ?
Cd1 N3 C5 C4 -10.3(4) . . . . ?
C6 N5 C5 N3 1.4(3) . . . . ?
C6 N5 C5 C4 -177.0(3) . . . . ?
N1 C4 C5 N3 4.2(4) . . . . ?
C3 C4 C5 N3 -174.4(3) . . . . ?
N1 C4 C5 N5 -177.6(3) . . . . ?
C3 C4 C5 N5 3.9(5) . . . . ?
C5 N5 C6 N4 -1.1(3) . . . . ?
C5 N5 C6 C7 177.2(3) . . . . ?
N3 N4 C6 N5 0.4(3) . . . . ?
Cd2 N4 C6 N5 152.2(2) . . . . ?
N3 N4 C6 C7 -177.9(3) . . . . ?
Cd2 N4 C6 C7 -26.1(4) . . . . ?
N5 C6 C7 C11 154.3(3) . . . . ?
N4 C6 C7 C11 -27.6(4) . . . . ?
N5 C6 C7 C8 -25.8(4) . . . . ?
N4 C6 C7 C8 152.3(3) . . . . ?
C11 C7 C8 C9 2.1(4) . . . . ?
C6 C7 C8 C9 -177.8(3) . . . . ?
C10 N6 C9 C8 -1.6(5) . . . . ?
C7 C8 C9 N6 -0.7(5) . . . . ?
C9 N6 C10 C11 2.6(5) . . . . ?
N6 C10 C11 C7 -1.2(5) . . . . ?
C8 C7 C11 C10 -1.2(4) . . . . ?
C6 C7 C11 C10 178.7(3) . . . . ?
C15 N7 C12 C13 0.1(4) . . . . ?
Cd2 N7 C12 C13 178.4(2) . . . . ?
C14 N8 C13 C12 1.6(4) . . . . ?
N7 C12 C13 N8 -2.0(5) . . . . ?
C13 N8 C14 C15 0.5(4) . . . . ?
C12 N7 C15 C14 1.9(4) . . . . ?
Cd2 N7 C15 C14 -176.6(2) . . . . ?
C12 N7 C15 C16 -174.8(2) . . . . ?
Cd2 N7 C15 C16 6.7(3) . . . . ?
N8 C14 C15 N7 -2.3(4) . . . . ?
N8 C14 C15 C16 174.1(3) . . . . ?
N10 N9 C16 N11 -0.1(3) . . . . ?
Cd2 N9 C16 N11 160.32(18) . . . . ?
N10 N9 C16 C15 177.0(2) . . . . ?
Cd2 N9 C16 C15 -22.6(3) . . . . ?
C17 N11 C16 N9 0.1(3) . . . . ?
C17 N11 C16 C15 -176.8(3) . . . . ?
N7 C15 C16 N9 9.9(4) . . . . ?
C14 C15 C16 N9 -166.7(3) . . . . ?
N7 C15 C16 N11 -173.3(3) . . . . ?
C14 C15 C16 N11 10.1(4) . . . . ?
C16 N11 C17 N10 -0.1(3) . . . . ?
C16 N11 C17 C18 -175.8(2) . . . . ?
N9 N10 C17 N11 0.1(3) . . . . ?
Cd1 N10 C17 N11 132.0(2) . . . . ?
N9 N10 C17 C18 175.8(2) . . . . ?
Cd1 N10 C17 C18 -52.2(3) . . . . ?
N11 C17 C18 C22 153.9(3) . . . . ?
N10 C17 C18 C22 -21.4(4) . . . . ?
N11 C17 C18 C19 -22.5(4) . . . . ?
N10 C17 C18 C19 162.1(3) . . . . ?
C22 C18 C19 C20 -2.1(4) . . . . ?
C17 C18 C19 C20 174.5(3) . . . . ?
C21 N12 C20 C19 0.0(4) . . . . ?
Cd3 N12 C20 C19 -168.4(2) 2_666 . . . ?
C18 C19 C20 N12 1.5(5) . . . . ?
C20 N12 C21 C22 -0.9(4) . . . . ?
Cd3 N12 C21 C22 167.7(2) 2_666 . . . ?
N12 C21 C22 C18 0.3(4) . . . . ?
C19 C18 C22 C21 1.2(4) . . . . ?
C17 C18 C22 C21 -175.3(2) . . . . ?
Cd1 O1 C23 O2 42.7(4) . . . . ?
Cd1 O1 C23 C24 -130.9(2) . . . . ?
Cd3 O2 C23 O1 173.03(18) 1_565 . . . ?
Cd3 O2 C23 C24 -13.4(3) 1_565 . . . ?
O1 C23 C24 C25 85.0(3) . . . . ?
O2 C23 C24 C25 -89.0(3) . . . . ?
O1 C23 C24 C26 -96.8(3) . . . 2_676 ?
O2 C23 C24 C26 89.2(3) . . . 2_676 ?
C26 C24 C25 C26 0.5(4) 2_676 . . . ?
C23 C24 C25 C26 178.8(2) . . . . ?
C24 C25 C26 C24 -0.5(4) . . . 2_676 ?
C24 C25 C26 C27 177.3(2) . . . . ?
Cd3 O4 C27 O3 -1.2(3) 1_465 . . . ?
Cd3 O4 C27 C26 178.3(2) 1_465 . . . ?
Cd3 O3 C27 O4 1.3(3) 1_465 . . . ?
Cd3 O3 C27 C26 -178.20(19) 1_465 . . . ?
C25 C26 C27 O4 175.9(2) . . . . ?
C24 C26 C27 O4 -6.4(4) 2_676 . . . ?
C25 C26 C27 O3 -4.6(4) . . . . ?
C24 C26 C27 O3 173.1(2) 2_676 . . . ?
C25 C26 C27 Cd3 -17.2(16) . . . 1_465 ?
C24 C26 C27 Cd3 160.5(13) 2_676 . . 1_465 ?
Cd2 O8 C28 O9 -4.6(3) . . . . ?
Cd2 O8 C28 C29 170.7(2) . . . . ?
Cd2 O9 C28 O8 4.9(3) . . . . ?
Cd2 O9 C28 C29 -170.55(19) . . . . ?
O7 Cd2 C28 O8 19.8(2) . . . . ?
N9 Cd2 C28 O8 -119.1(2) . . . . ?
O9 Cd2 C28 O8 -175.3(3) . . . . ?
N4 Cd2 C28 O8 121.85(16) . . . . ?
N7 Cd2 C28 O8 -83.85(17) . . . . ?
O7 Cd2 C28 O9 -164.85(18) . . . . ?
N9 Cd2 C28 O9 56.2(2) . . . . ?
N4 Cd2 C28 O9 -62.81(18) . . . . ?
O8 Cd2 C28 O9 175.3(3) . . . . ?
N7 Cd2 C28 O9 91.49(18) . . . . ?
O7 Cd2 C28 C29 -105.2(12) . . . . ?
N9 Cd2 C28 C29 115.9(11) . . . . ?
O9 Cd2 C28 C29 59.6(11) . . . . ?
N4 Cd2 C28 C29 -3.2(12) . . . . ?
O8 Cd2 C28 C29 -125.0(12) . . . . ?
N7 Cd2 C28 C29 151.1(12) . . . . ?
O8 C28 C29 C31 -133.6(3) . . . 2_757 ?
O9 C28 C29 C31 41.9(4) . . . 2_757 ?
Cd2 C28 C29 C31 -13.0(13) . . . 2_757 ?
O8 C28 C29 C30 42.2(4) . . . . ?
O9 C28 C29 C30 -142.3(3) . . . . ?
Cd2 C28 C29 C30 162.8(10) . . . . ?
C31 C29 C30 C31 0.7(4) 2_757 . . . ?
C28 C29 C30 C31 -175.1(2) . . . . ?
C31 C29 C30 C32 -172.3(2) 2_757 . . . ?
C28 C29 C30 C32 12.0(4) . . . . ?
C29 C30 C31 C29 -0.7(4) . . . 2_757 ?
C32 C30 C31 C29 172.5(2) . . . 2_757 ?
Cd3 O11 C32 O10 -1.7(3) . . . . ?
Cd3 O11 C32 C30 -176.0(2) . . . . ?
Cd3 O10 C32 O11 1.6(3) . . . . ?
Cd3 O10 C32 C30 176.0(2) . . . . ?
C31 C30 C32 O11 49.3(4) . . . . ?
C29 C30 C32 O11 -137.6(3) . . . . ?
C31 C30 C32 O10 -125.2(3) . . . . ?
C29 C30 C32 O10 47.8(4) . . . . ?
C31 C30 C32 Cd3 1(3) . . . . ?
C29 C30 C32 Cd3 174(2) . . . . ?
O2 Cd3 C32 O11 -13.27(19) 1_545 . . . ?
N12 Cd3 C32 O11 111.78(16) 2_666 . . . ?
O3 Cd3 C32 O11 -100.76(16) 1_645 . . . ?
O10 Cd3 C32 O11 -178.4(3) . . . . ?
O4 Cd3 C32 O11 -154.05(15) 1_645 . . . ?
C27 Cd3 C32 O11 -125.68(16) 1_645 . . . ?
O2 Cd3 C32 O10 165.12(14) 1_545 . . . ?
N12 Cd3 C32 O10 -69.83(16) 2_666 . . . ?
O3 Cd3 C32 O10 77.63(16) 1_645 . . . ?
O11 Cd3 C32 O10 178.4(3) . . . . ?
O4 Cd3 C32 O10 24.34(17) 1_645 . . . ?
C27 Cd3 C32 O10 52.71(17) 1_645 . . . ?
O2 Cd3 C32 C30 37(2) 1_545 . . . ?
N12 Cd3 C32 C30 162(2) 2_666 . . . ?
O3 Cd3 C32 C30 -50(2) 1_645 . . . ?
O11 Cd3 C32 C30 51(2) . . . . ?
O10 Cd3 C32 C30 -128(3) . . . . ?
O4 Cd3 C32 C30 -104(2) 1_645 . . . ?
C27 Cd3 C32 C30 -75(2) 1_645 . . . ?

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
O5 H1W O14 0.85 1.80 2.647(3) 172.3 .
O5 H2W N5 0.85 2.06 2.900(3) 171.4 2_667
O6 H3W O13 0.85 2.06 2.843(3) 152.2 1_655
O6 H4W N8 0.85 1.96 2.766(3) 158.0 2_766
O7 H5W O12 0.85 1.80 2.644(4) 170.9 .
O12 H7W N6 0.85 2.04 2.840(4) 156.1 2_657
O12 H8W O10 0.85 2.32 3.118(4) 157.3 1_455
O13 H9W N2 0.85 2.00 2.822(4) 163.7 2_667
O13 H10W O9 0.85 1.96 2.796(3) 167.8 1_455
O14 H11W O6 0.85 2.10 2.945(4) 179.6 1_455
O14 H12W O3 0.85 2.14 2.917(3) 152.0 .
O14 H12W O2 0.85 2.50 3.046(3) 123.0 1_455

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 947866'