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

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H32 Cd2 N4 O18'
_chemical_formula_weight         1093.51

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   18.65(3)
_cell_length_b                   7.982(11)
_cell_length_c                   27.53(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.469(16)
_cell_angle_gamma                90.00
_cell_volume                     3863(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1526
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      20.93

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_T_max  0.7237
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9642
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_av_sigmaI/netI    0.1667
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3552
_reflns_number_gt                2413
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0834P)²+48.5902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3552
_refine_ls_number_parameters     295
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.2398
_refine_ls_wR_factor_gt          0.1987
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.06259(4) -0.31307(10) 0.02677(3) 0.0252(3) Uani 1 1 d . . .
N1 N 0.0982(12) 0.667(2) 0.8293(9) 0.109(4) Uani 1 1 d U . .
N2 N 0.1722(10) 0.783(2) 0.8957(7) 0.091(4) Uani 1 1 d U . .
H2 H 0.2087 0.8259 0.9207 0.109 Uiso 1 1 calc R . .
O1 O -0.0116(4) -0.2115(10) -0.0528(3) 0.0329(19) Uani 1 1 d . . .
H1W H -0.0286 -0.1427 -0.0775 0.049 Uiso 1 1 d R . .
H2W H -0.0558 -0.2522 -0.0588 0.049 Uiso 1 1 d R . .
O2 O 0.4381(4) 0.0527(10) 0.0229(3) 0.036(2) Uani 1 1 d . . .
O3 O 0.4774(4) 0.2820(11) 0.0687(3) 0.035(2) Uani 1 1 d . . .
O4 O 0.4747(11) 0.291(3) 0.3037(7) 0.145(7) Uani 1 1 d U . .
O5 O 0.4196(7) 0.4344(17) 0.3484(4) 0.074(3) Uani 1 1 d . . .
H5 H 0.4429 0.3649 0.3698 0.110 Uiso 1 1 calc R . .
O6 O 0.0918(5) 0.4270(14) 0.1269(4) 0.055(3) Uani 1 1 d . . .
O7 O 0.1594(5) 0.5783(12) 0.0898(4) 0.048(2) Uani 1 1 d . . .
O8 O 0.1077(4) -0.0422(10) 0.0479(3) 0.0340(19) Uani 1 1 d . . .
O9 O 0.1718(4) -0.1654(10) 0.0034(4) 0.042(2) Uani 1 1 d . . .
C1 C 0.1523(6) 0.4894(15) 0.1261(5) 0.034(3) Uani 1 1 d . . .
C2 C 0.2241(6) 0.4563(14) 0.1711(4) 0.029(2) Uani 1 1 d . . .
C3 C 0.2280(7) 0.5269(16) 0.2197(5) 0.041(3) Uani 1 1 d . . .
H3 H 0.1859 0.5834 0.2224 0.049 Uiso 1 1 calc R . .
C4 C 0.2925(8) 0.5134(18) 0.2625(5) 0.048(4) Uani 1 1 d . . .
H4 H 0.2932 0.5611 0.2935 0.058 Uiso 1 1 calc R . .
C5 C 0.3564(7) 0.4292(19) 0.2597(5) 0.045(3) Uani 1 1 d . . .
C6 C 0.3537(6) 0.3627(16) 0.2115(4) 0.035(3) Uani 1 1 d . . .
H6 H 0.3969 0.3110 0.2088 0.042 Uiso 1 1 calc R . .
C7 C 0.2888(6) 0.3716(15) 0.1677(4) 0.027(2) Uani 1 1 d . . .
C8 C 0.2863(5) 0.2765(15) 0.1199(4) 0.027(2) Uani 1 1 d . . .
C9 C 0.3526(5) 0.2744(14) 0.1050(4) 0.024(2) Uani 1 1 d . . .
H9 H 0.3943 0.3403 0.1226 0.029 Uiso 1 1 calc R . .
C10 C 0.3550(5) 0.1737(13) 0.0641(4) 0.024(2) Uani 1 1 d . . .
C11 C 0.2930(5) 0.0714(14) 0.0390(4) 0.028(2) Uani 1 1 d . . .
H11 H 0.2943 0.0019 0.0122 0.033 Uiso 1 1 calc R . .
C12 C 0.2287(5) 0.0745(14) 0.0547(4) 0.028(2) Uani 1 1 d . . .
C13 C 0.2269(6) 0.1788(13) 0.0934(4) 0.027(2) Uani 1 1 d . . .
H13 H 0.1828 0.1830 0.1020 0.032 Uiso 1 1 calc R . .
C14 C 0.1647(5) -0.0527(15) 0.0317(4) 0.029(3) Uani 1 1 d . . .
C15 C 0.4275(5) 0.1685(12) 0.0509(4) 0.022(2) Uani 1 1 d . . .
C16 C 0.4237(7) 0.396(3) 0.3048(6) 0.061(5) Uani 1 1 d . . .
C17 C 0.1047(12) 0.775(3) 0.8949(9) 0.084(4) Uani 1 1 d U . .
H17 H 0.0877 0.8276 0.9193 0.101 Uiso 1 1 calc R . .
C18 C 0.1805(13) 0.720(3) 0.8540(9) 0.095(4) Uani 1 1 d U . .
H18 H 0.2227 0.7099 0.8433 0.114 Uiso 1 1 calc R . .
C19 C 0.0656(14) 0.697(3) 0.8612(10) 0.102(4) Uani 1 1 d U . .
H19 H 0.0168 0.6618 0.8582 0.123 Uiso 1 1 calc R . .
C20 C 0.0903(16) 0.548(4) 0.7861(10) 0.131(5) Uani 1 1 d U . .
H20A H 0.0921 0.4320 0.7967 0.157 Uiso 1 1 calc R . .
H20B H 0.1272 0.5683 0.7688 0.157 Uiso 1 1 calc R . .
C21 C 0.0000 0.612(6) 0.7500 0.156(10) Uani 1 2 d SU . .
H21A H -0.0114 0.6864 0.7743 0.188 Uiso 0.50 1 calc PR . .
H21B H 0.0114 0.6864 0.7257 0.188 Uiso 0.50 1 calc PR . .


_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 O7 2.221(9) 1_545 ?
Cd1 O1 2.312(8) . ?
Cd1 O8 2.322(8) . ?
Cd1 O2 2.349(8) 7_545 ?
Cd1 O3 2.378(8) 3_445 ?
Cd1 O2 2.526(8) 3_445 ?
Cd1 O9 2.612(9) . ?
N1 C19 1.25(3) . ?
N1 C20 1.49(3) . ?
N1 C18 1.52(3) . ?
N2 C17 1.25(2) . ?
N2 C18 1.31(3) . ?
N2 H2 0.8600 . ?
O1 H1W 0.8491 . ?
O1 H2W 0.8500 . ?
O2 C15 1.259(12) . ?
O2 Cd1 2.349(8) 7_545 ?
O2 Cd1 2.526(8) 3 ?
O3 C15 1.274(12) . ?
O3 Cd1 2.378(8) 3 ?
O4 C16 1.28(2) . ?
O5 C16 1.265(17) . ?
O5 H5 0.8200 . ?
O6 C1 1.240(14) . ?
O7 C1 1.268(15) . ?
O7 Cd1 2.221(9) 1_565 ?
O8 C14 1.285(12) . ?
O9 C14 1.225(13) . ?
C1 C2 1.513(17) . ?
C2 C7 1.413(14) . ?
C2 C3 1.430(16) . ?
C3 C4 1.379(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.416(16) . ?
C5 C16 1.466(19) . ?
C6 C7 1.397(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.506(15) . ?
C8 C13 1.351(15) . ?
C8 C9 1.426(13) . ?
C9 C10 1.397(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.395(14) . ?
C10 C15 1.512(13) . ?
C11 C12 1.403(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(15) . ?
C12 C14 1.535(14) . ?
C13 H13 0.9300 . ?
C17 C19 1.15(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.72(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C20 1.72(3) 2_556 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?

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
O7 Cd1 O1 161.9(3) 1_545 . ?
O7 Cd1 O8 92.1(3) 1_545 . ?
O1 Cd1 O8 87.9(3) . . ?
O7 Cd1 O2 89.0(3) 1_545 7_545 ?
O1 Cd1 O2 81.3(3) . 7_545 ?
O8 Cd1 O2 146.6(3) . 7_545 ?
O7 Cd1 O3 104.2(3) 1_545 3_445 ?
O1 Cd1 O3 93.6(3) . 3_445 ?
O8 Cd1 O3 80.0(3) . 3_445 ?
O2 Cd1 O3 131.9(3) 7_545 3_445 ?
O7 Cd1 O2 111.3(3) 1_545 3_445 ?
O1 Cd1 O2 81.8(3) . 3_445 ?
O8 Cd1 O2 131.0(2) . 3_445 ?
O2 Cd1 O2 78.7(2) 7_545 3_445 ?
O3 Cd1 O2 53.3(3) 3_445 3_445 ?
O7 Cd1 O9 82.6(3) 1_545 . ?
O1 Cd1 O9 83.0(3) . . ?
O8 Cd1 O9 52.7(2) . . ?
O2 Cd1 O9 94.5(3) 7_545 . ?
O3 Cd1 O9 132.6(3) 3_445 . ?
O2 Cd1 O9 164.1(3) 3_445 . ?
C19 N1 C20 138(2) . . ?
C19 N1 C18 107(2) . . ?
C20 N1 C18 111(2) . . ?
C17 N2 C18 112(2) . . ?
C17 N2 H2 123.9 . . ?
C18 N2 H2 123.9 . . ?
Cd1 O1 H1W 158.6 . . ?
Cd1 O1 H2W 106.7 . . ?
H1W O1 H2W 90.6 . . ?
C15 O2 Cd1 169.0(7) . 7_545 ?
C15 O2 Cd1 89.6(6) . 3 ?
Cd1 O2 Cd1 101.3(2) 7_545 3 ?
C15 O3 Cd1 96.1(6) . 3 ?
C16 O5 H5 109.5 . . ?
C1 O7 Cd1 124.4(8) . 1_565 ?
C14 O8 Cd1 97.2(7) . . ?
C14 O9 Cd1 85.2(6) . . ?
O6 C1 O7 124.9(12) . . ?
O6 C1 C2 118.5(11) . . ?
O7 C1 C2 116.6(10) . . ?
C7 C2 C3 118.2(10) . . ?
C7 C2 C1 124.7(10) . . ?
C3 C2 C1 116.9(10) . . ?
C4 C3 C2 121.7(11) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 120.6(11) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 117.9(11) . . ?
C4 C5 C16 123.3(12) . . ?
C6 C5 C16 118.7(12) . . ?
C7 C6 C5 122.7(10) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C6 C7 C2 118.6(10) . . ?
C6 C7 C8 119.6(9) . . ?
C2 C7 C8 121.4(10) . . ?
C13 C8 C9 118.1(10) . . ?
C13 C8 C7 122.9(9) . . ?
C9 C8 C7 118.6(9) . . ?
C10 C9 C8 120.1(9) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 119.4(9) . . ?
C11 C10 C15 121.6(10) . . ?
C9 C10 C15 118.8(9) . . ?
C10 C11 C12 119.3(10) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 119.9(9) . . ?
C13 C12 C14 120.6(9) . . ?
C11 C12 C14 119.3(9) . . ?
C8 C13 C12 123.1(10) . . ?
C8 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
O9 C14 O8 123.1(10) . . ?
O9 C14 C12 120.9(9) . . ?
O8 C14 C12 115.7(10) . . ?
O2 C15 O3 120.9(9) . . ?
O2 C15 C10 120.2(9) . . ?
O3 C15 C10 119.0(9) . . ?
O5 C16 O4 117.6(15) . . ?
O5 C16 C5 117.0(12) . . ?
O4 C16 C5 122.1(15) . . ?
C19 C17 N2 114(3) . . ?
C19 C17 H17 123.1 . . ?
N2 C17 H17 123.1 . . ?
N2 C18 N1 95.9(19) . . ?
N2 C18 H18 132.1 . . ?
N1 C18 H18 132.1 . . ?
C17 C19 N1 110(3) . . ?
C17 C19 H19 125.0 . . ?
N1 C19 H19 125.0 . . ?
N1 C20 C21 95.2(19) . . ?
N1 C20 H20A 112.7 . . ?
C21 C20 H20A 112.7 . . ?
N1 C20 H20B 112.7 . . ?
C21 C20 H20B 112.7 . . ?
H20A C20 H20B 110.2 . . ?
C20 C21 C20 146(4) 2_556 . ?
C20 C21 H21A 100.4 2_556 . ?
C20 C21 H21A 100.4 . . ?
C20 C21 H21B 100.4 2_556 . ?
C20 C21 H21B 100.4 . . ?
H21A C21 H21B 104.3 . . ?

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
O7 Cd1 O8 C14 71.8(7) 1_545 . . . ?
O1 Cd1 O8 C14 -90.1(7) . . . . ?
O2 Cd1 O8 C14 -19.5(9) 7_545 . . . ?
O3 Cd1 O8 C14 175.9(7) 3_445 . . . ?
O2 Cd1 O8 C14 -167.4(6) 3_445 . . . ?
O9 Cd1 O8 C14 -7.3(6) . . . . ?
O7 Cd1 O9 C14 -90.7(7) 1_545 . . . ?
O1 Cd1 O9 C14 100.3(7) . . . . ?
O8 Cd1 O9 C14 7.6(6) . . . . ?
O2 Cd1 O9 C14 -179.1(7) 7_545 . . . ?
O3 Cd1 O9 C14 11.8(8) 3_445 . . . ?
O2 Cd1 O9 C14 117.4(10) 3_445 . . . ?
Cd1 O7 C1 O6 13.1(17) 1_565 . . . ?
Cd1 O7 C1 C2 -167.9(7) 1_565 . . . ?
O6 C1 C2 C7 118.0(13) . . . . ?
O7 C1 C2 C7 -61.1(16) . . . . ?
O6 C1 C2 C3 -66.7(15) . . . . ?
O7 C1 C2 C3 114.2(12) . . . . ?
C7 C2 C3 C4 -0.2(19) . . . . ?
C1 C2 C3 C4 -175.9(12) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C3 C4 C5 C16 -173.7(15) . . . . ?
C4 C5 C6 C7 -3(2) . . . . ?
C16 C5 C6 C7 172.7(14) . . . . ?
C5 C6 C7 C2 2.6(19) . . . . ?
C5 C6 C7 C8 -171.1(12) . . . . ?
C3 C2 C7 C6 -0.9(17) . . . . ?
C1 C2 C7 C6 174.4(11) . . . . ?
C3 C2 C7 C8 172.7(11) . . . . ?
C1 C2 C7 C8 -12.0(18) . . . . ?
C6 C7 C8 C13 131.7(12) . . . . ?
C2 C7 C8 C13 -41.8(17) . . . . ?
C6 C7 C8 C9 -41.2(16) . . . . ?
C2 C7 C8 C9 145.3(11) . . . . ?
C13 C8 C9 C10 0.1(16) . . . . ?
C7 C8 C9 C10 173.4(10) . . . . ?
C8 C9 C10 C11 -2.0(16) . . . . ?
C8 C9 C10 C15 -177.3(10) . . . . ?
C9 C10 C11 C12 1.4(16) . . . . ?
C15 C10 C11 C12 176.5(10) . . . . ?
C10 C11 C12 C13 1.1(18) . . . . ?
C10 C11 C12 C14 -172.7(10) . . . . ?
C9 C8 C13 C12 2.5(17) . . . . ?
C7 C8 C13 C12 -170.4(11) . . . . ?
C11 C12 C13 C8 -3.2(18) . . . . ?
C14 C12 C13 C8 170.6(11) . . . . ?
Cd1 O9 C14 O8 -13.1(11) . . . . ?
Cd1 O9 C14 C12 160.0(10) . . . . ?
Cd1 O8 C14 O9 14.9(13) . . . . ?
Cd1 O8 C14 C12 -158.6(8) . . . . ?
C13 C12 C14 O9 -167.4(12) . . . . ?
C11 C12 C14 O9 6.4(18) . . . . ?
C13 C12 C14 O8 6.2(16) . . . . ?
C11 C12 C14 O8 -180.0(10) . . . . ?
Cd1 O2 C15 O3 169(3) 7_545 . . . ?
Cd1 O2 C15 O3 -3.1(10) 3 . . . ?
Cd1 O2 C15 C10 -11(5) 7_545 . . . ?
Cd1 O2 C15 C10 177.4(9) 3 . . . ?
Cd1 O3 C15 O2 3.3(11) 3 . . . ?
Cd1 O3 C15 C10 -177.2(8) 3 . . . ?
C11 C10 C15 O2 -11.6(16) . . . . ?
C9 C10 C15 O2 163.6(10) . . . . ?
C11 C10 C15 O3 168.8(10) . . . . ?
C9 C10 C15 O3 -16.0(15) . . . . ?
C4 C5 C16 O5 6(3) . . . . ?
C6 C5 C16 O5 -169.4(15) . . . . ?
C4 C5 C16 O4 165.4(18) . . . . ?
C6 C5 C16 O4 -10(3) . . . . ?
C18 N2 C17 C19 9(3) . . . . ?
C17 N2 C18 N1 -2(2) . . . . ?
C19 N1 C18 N2 -5(2) . . . . ?
C20 N1 C18 N2 -165.1(19) . . . . ?
N2 C17 C19 N1 -12(3) . . . . ?
C20 N1 C19 C17 162(3) . . . . ?
C18 N1 C19 C17 10(3) . . . . ?
C19 N1 C20 C21 60(4) . . . . ?
C18 N1 C20 C21 -149(2) . . . . ?
N1 C20 C21 C20 -134.3(17) . . . 2_556 ?

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
O1 H1W O5 0.85 2.56 3.408(14) 179.6 8_455
O1 H2W O6 0.85 2.25 2.706(12) 113.6 5
O5 H5 O3 0.82 1.96 2.731(13) 156.5 2_655

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.921
_refine_diff_density_min         -1.978
_refine_diff_density_rms         0.239
_database_code_depnum_ccdc_archive 'CCDC 978916'
#######################################################################
#
#                 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            
'C26 H24 Cd2 N4 O10'

_chemical_formula_weight         777.29



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)



loop_

_symmetry_equiv_pos_as_xyz


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



_cell_length_a                   10.3863(12)

_cell_length_b                   12.9737(15)

_cell_length_c                   10.8834(13)

_cell_angle_alpha                90.00

_cell_angle_beta                 113.5820(10)

_cell_angle_gamma                90.00

_cell_volume                     1344.1(3)

_cell_formula_units_Z            2

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    4954

_cell_measurement_theta_min      2.29

_cell_measurement_theta_max      28.16



_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.39

_exptl_crystal_size_mid          0.30

_exptl_crystal_size_min          0.20

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.921

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             768

_exptl_absorpt_coefficient_mu    1.648

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.5657

_exptl_absorpt_correction_T_max  0.7340

_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 0

_diffrn_standards_interval_time  0

_diffrn_standards_decay_%        0

_diffrn_reflns_number            6860

_diffrn_reflns_av_R_equivalents  0.0169

_diffrn_reflns_av_sigmaI/netI    0.0318

_diffrn_reflns_limit_h_min       -12

_diffrn_reflns_limit_h_max       12

_diffrn_reflns_limit_k_min       -15

_diffrn_reflns_limit_k_max       13

_diffrn_reflns_limit_l_min       -10

_diffrn_reflns_limit_l_max       13

_diffrn_reflns_theta_min         2.29

_diffrn_reflns_theta_max         25.50

_reflns_number_total             4185

_reflns_number_gt                4086

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The threshold expression of

 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F² are statistically about twice as large as those based on F, and R-

 factors based on ALL data will be even larger.

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0153P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881'

_refine_ls_abs_structure_Flack   -0.010(16)

_refine_ls_number_reflns         4185

_refine_ls_number_parameters     379

_refine_ls_number_restraints     1

_refine_ls_R_factor_all          0.0191

_refine_ls_R_factor_gt           0.0182

_refine_ls_wR_factor_ref         0.0391

_refine_ls_wR_factor_gt          0.0388

_refine_ls_goodness_of_fit_ref   1.032

_refine_ls_restrained_S_all      1.031

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group


































































Cd1 Cd 0.831428(19) 0.986551(15) 0.53023(2) 0.01820(6) Uani 1 1 d . . .
Cd2 Cd 0.69074(2) 1.298306(17) 0.38899(2) 0.02023(6) Uani 1 1 d . . .
O1 O 1.2247(2) 1.4037(2) 1.2642(3) 0.0446(8) Uani 1 1 d . . .
O2 O 1.0256(3) 1.3879(2) 1.2897(3) 0.0354(6) Uani 1 1 d . . .
O3 O 0.7606(3) 1.2566(2) 0.6022(2) 0.0441(8) Uani 1 1 d . . .
O4 O 0.9051(3) 1.1212(2) 0.6670(3) 0.0382(7) Uani 1 1 d . . .
O5 O 1.6006(2) 1.13235(18) 1.3256(2) 0.0247(6) Uani 1 1 d . . .
O6 O 1.5973(2) 1.01581(18) 1.4745(2) 0.0300(6) Uani 1 1 d . . .
O7 O 1.1582(2) 0.94600(19) 1.5401(3) 0.0334(6) Uani 1 1 d . . .
O8 O 0.9704(2) 1.04259(19) 1.4266(2) 0.0269(6) Uani 1 1 d . . .
O9 O 0.8657(2) 1.23682(19) 0.3382(3) 0.0372(7) Uani 1 1 d . . .
H1W H 0.9120 1.1851 0.3817 0.056 Uiso 1 1 d R . .
H2W H 0.9193 1.2774 0.3190 0.056 Uiso 1 1 d R . .
O10 O 0.4900(2) 1.3469(2) 0.4208(3) 0.0357(6) Uani 1 1 d . . .
H3W H 0.4113 1.3168 0.3830 0.053 Uiso 1 1 d R . .
H4W H 0.4800 1.4019 0.4585 0.053 Uiso 1 1 d R . .
N1 N 0.7585(3) 0.8492(3) 0.3895(3) 0.0354(8) Uani 1 1 d . . .
N2 N 0.6355(3) 0.7141(3) 0.2824(3) 0.0390(8) Uani 1 1 d . . .
N3 N 0.4447(3) 0.4591(2) 0.0091(3) 0.0298(7) Uani 1 1 d . . .
N4 N 0.5891(3) 0.3718(2) 0.1832(3) 0.0274(7) Uani 1 1 d . . .
C1 C 1.0712(3) 1.2279(3) 1.0638(3) 0.0181(7) Uani 1 1 d . . .
C2 C 1.0338(3) 1.3275(3) 1.0862(3) 0.0198(8) Uani 1 1 d . . .
C3 C 0.9397(4) 1.3849(3) 0.9814(4) 0.0311(9) Uani 1 1 d . . .
H3 H 0.9155 1.4509 0.9977 0.037 Uiso 1 1 calc R . .
C4 C 0.8811(4) 1.3450(3) 0.8527(4) 0.0286(9) Uani 1 1 d . . .
H4 H 0.8166 1.3837 0.7835 0.034 Uiso 1 1 calc R . .
C5 C 0.9189(3) 1.2474(3) 0.8270(3) 0.0223(8) Uani 1 1 d . . .
C6 C 1.0134(3) 1.1894(3) 0.9325(3) 0.0219(7) Uani 1 1 d . . .
H6 H 1.0386 1.1238 0.9154 0.026 Uiso 1 1 calc R . .
C7 C 1.1590(3) 1.1622(2) 1.1814(3) 0.0175(7) Uani 1 1 d . . .
C8 C 1.3035(3) 1.1498(2) 1.2225(3) 0.0188(7) Uani 1 1 d . . .
H8 H 1.3485 1.1784 1.1719 0.023 Uiso 1 1 calc R . .
C9 C 1.3812(3) 1.0950(2) 1.3389(3) 0.0171(7) Uani 1 1 d . . .
C10 C 1.3133(3) 1.0522(3) 1.4145(3) 0.0194(7) Uani 1 1 d . . .
H10 H 1.3652 1.0170 1.4933 0.023 Uiso 1 1 calc R . .
C11 C 1.1688(3) 1.0617(3) 1.3733(3) 0.0185(7) Uani 1 1 d . . .
C12 C 1.0931(3) 1.1163(3) 1.2567(3) 0.0205(7) Uani 1 1 d . . .
H12 H 0.9963 1.1225 1.2284 0.025 Uiso 1 1 calc R . .
C13 C 1.1011(3) 1.3756(3) 1.2240(3) 0.0243(8) Uani 1 1 d . . .
C14 C 0.8563(3) 1.2043(3) 0.6874(3) 0.0260(8) Uani 1 1 d . . .
C15 C 1.5380(3) 1.0813(2) 1.3830(3) 0.0205(7) Uani 1 1 d . . .
C16 C 1.0950(3) 1.0119(2) 1.4540(3) 0.0199(7) Uani 1 1 d . . .
C17 C 0.6354(4) 0.8027(4) 0.3460(4) 0.0414(10) Uani 1 1 d . . .
H17 H 0.5576 0.8283 0.3581 0.050 Uiso 1 1 calc R . .
C18 C 0.8406(4) 0.7875(4) 0.3509(5) 0.0552(13) Uani 1 1 d . . .
H18 H 0.9338 0.8008 0.3665 0.066 Uiso 1 1 calc R . .
C19 C 0.7673(5) 0.7036(4) 0.2862(5) 0.0608(15) Uani 1 1 d . . .
H19 H 0.8005 0.6494 0.2512 0.073 Uiso 1 1 calc R . .
C20 C 0.5162(4) 0.6445(3) 0.2204(4) 0.0430(11) Uani 1 1 d . . .
H20A H 0.4617 0.6424 0.2747 0.052 Uiso 1 1 calc R . .
H20B H 0.5507 0.5755 0.2174 0.052 Uiso 1 1 calc R . .
C21 C 0.4226(4) 0.6784(3) 0.0797(5) 0.0501(12) Uani 1 1 d . . .
H21A H 0.4782 0.6808 0.0263 0.060 Uiso 1 1 calc R . .
H21B H 0.3894 0.7477 0.0835 0.060 Uiso 1 1 calc R . .
C22 C 0.2960(4) 0.6087(4) 0.0095(4) 0.0474(12) Uani 1 1 d . . .
H22A H 0.2676 0.5793 0.0768 0.057 Uiso 1 1 calc R . .
H22B H 0.2188 0.6508 -0.0495 0.057 Uiso 1 1 calc R . .
C23 C 0.3198(4) 0.5212(3) -0.0723(4) 0.0425(11) Uani 1 1 d . . .
H23A H 0.2376 0.4771 -0.1053 0.051 Uiso 1 1 calc R . .
H23B H 0.3327 0.5495 -0.1491 0.051 Uiso 1 1 calc R . .
C24 C 0.4586(4) 0.4011(3) 0.1148(4) 0.0295(9) Uani 1 1 d . . .
H24 H 0.3843 0.3834 0.1377 0.035 Uiso 1 1 calc R . .
C25 C 0.5769(4) 0.4682(3) 0.0087(4) 0.0394(10) Uani 1 1 d . . .
H25 H 0.6007 0.5046 -0.0528 0.047 Uiso 1 1 calc R . .
C26 C 0.6652(4) 0.4137(3) 0.1156(4) 0.0367(10) Uani 1 1 d . . .
H26 H 0.7613 0.4057 0.1396 0.044 Uiso 1 1 calc R . .






_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;



loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag

















































































Cd1 O4 2.223(3) . ?
Cd1 N1 2.273(3) . ?
Cd1 O8 2.277(2) 1_554 ?
Cd1 O6 2.291(2) 1_454 ?
Cd1 O2 2.314(2) 2_747 ?
Cd2 O3 2.203(3) . ?
Cd2 O9 2.247(2) . ?
Cd2 N4 2.269(3) 1_565 ?
Cd2 O10 2.333(2) . ?
Cd2 O5 2.339(2) 1_454 ?
Cd2 O7 2.400(2) 2_757 ?
O1 C13 1.235(4) . ?
O2 C13 1.264(4) . ?
O2 Cd1 2.314(2) 2_757 ?
O3 C14 1.254(4) . ?
O4 C14 1.248(4) . ?
O5 C15 1.256(4) . ?
O5 Cd2 2.339(2) 1_656 ?
O6 C15 1.265(4) . ?
O6 Cd1 2.291(2) 1_656 ?
O7 C16 1.243(4) . ?
O7 Cd2 2.400(2) 2_747 ?
O8 C16 1.270(4) . ?
O8 Cd1 2.277(2) 1_556 ?
O9 H1W 0.8501 . ?
O9 H2W 0.8500 . ?
O10 H3W 0.8501 . ?
O10 H4W 0.8500 . ?
N1 C17 1.318(5) . ?
N1 C18 1.353(5) . ?
N2 C17 1.342(5) . ?
N2 C19 1.359(5) . ?
N2 C20 1.462(5) . ?
N3 C24 1.333(4) . ?
N3 C25 1.379(4) . ?
N3 C23 1.482(4) . ?
N4 C24 1.314(4) . ?
N4 C26 1.389(5) . ?
N4 Cd2 2.269(3) 1_545 ?
C1 C2 1.399(5) . ?
C1 C6 1.402(4) . ?
C1 C7 1.505(4) . ?
C2 C3 1.385(5) . ?
C2 C13 1.512(5) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(5) . ?
C5 C14 1.502(5) . ?
C6 H6 0.9300 . ?
C7 C12 1.394(5) . ?
C7 C8 1.393(4) . ?
C8 C9 1.394(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(5) . ?
C9 C15 1.513(4) . ?
C10 C11 1.388(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(4) . ?
C11 C16 1.522(5) . ?
C12 H12 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.353(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.514(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.526(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.523(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9300 . ?
C25 C26 1.356(5) . ?
C25 H25 0.9300 . ?
C26 H26 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 N1 179.23(11) . . ?
O4 Cd1 O8 87.94(10) . 1_554 ?
N1 Cd1 O8 91.32(10) . 1_554 ?
O4 Cd1 O6 95.28(9) . 1_454 ?
N1 Cd1 O6 85.37(10) . 1_454 ?
O8 Cd1 O6 129.21(8) 1_554 1_454 ?
O4 Cd1 O2 86.27(10) . 2_747 ?
N1 Cd1 O2 93.72(11) . 2_747 ?
O8 Cd1 O2 106.08(9) 1_554 2_747 ?
O6 Cd1 O2 124.70(9) 1_454 2_747 ?
O3 Cd2 O9 102.36(10) . . ?
O3 Cd2 N4 165.87(11) . 1_565 ?
O9 Cd2 N4 90.51(10) . 1_565 ?
O3 Cd2 O10 81.22(10) . . ?
O9 Cd2 O10 172.47(9) . . ?
N4 Cd2 O10 86.70(10) 1_565 . ?
O3 Cd2 O5 90.51(10) . 1_454 ?
O9 Cd2 O5 82.44(9) . 1_454 ?
N4 Cd2 O5 97.03(10) 1_565 1_454 ?
O10 Cd2 O5 90.96(8) . 1_454 ?
O3 Cd2 O7 87.70(10) . 2_757 ?
O9 Cd2 O7 82.74(9) . 2_757 ?
N4 Cd2 O7 88.17(10) 1_565 2_757 ?
O10 Cd2 O7 104.14(9) . 2_757 ?
O5 Cd2 O7 164.32(8) 1_454 2_757 ?
C13 O2 Cd1 102.5(2) . 2_757 ?
C14 O3 Cd2 137.9(3) . . ?
C14 O4 Cd1 137.9(2) . . ?
C15 O5 Cd2 124.4(2) . 1_656 ?
C15 O6 Cd1 116.8(2) . 1_656 ?
C16 O7 Cd2 150.6(2) . 2_747 ?
C16 O8 Cd1 124.9(2) . 1_556 ?
Cd2 O9 H1W 118.4 . . ?
Cd2 O9 H2W 120.9 . . ?
H1W O9 H2W 110.2 . . ?
Cd2 O10 H3W 123.2 . . ?
Cd2 O10 H4W 126.0 . . ?
H3W O10 H4W 109.9 . . ?
C17 N1 C18 105.0(3) . . ?
C17 N1 Cd1 127.9(3) . . ?
C18 N1 Cd1 126.3(3) . . ?
C17 N2 C19 106.2(3) . . ?
C17 N2 C20 126.3(4) . . ?
C19 N2 C20 127.5(4) . . ?
C24 N3 C25 106.6(3) . . ?
C24 N3 C23 126.1(3) . . ?
C25 N3 C23 125.9(3) . . ?
C24 N4 C26 105.3(3) . . ?
C24 N4 Cd2 130.4(3) . 1_545 ?
C26 N4 Cd2 123.3(2) . 1_545 ?
C2 C1 C6 118.2(3) . . ?
C2 C1 C7 119.4(3) . . ?
C6 C1 C7 122.1(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C13 119.3(3) . . ?
C1 C2 C13 120.3(3) . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 C14 120.1(3) . . ?
C6 C5 C14 120.6(3) . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C12 C7 C8 118.8(3) . . ?
C12 C7 C1 118.0(3) . . ?
C8 C7 C1 123.2(3) . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 C15 120.4(3) . . ?
C10 C9 C15 120.0(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 C16 120.3(3) . . ?
C12 C11 C16 120.8(3) . . ?
C11 C12 C7 121.5(3) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
O1 C13 O2 123.7(3) . . ?
O1 C13 C2 118.4(3) . . ?
O2 C13 C2 117.9(3) . . ?
O4 C14 O3 126.5(3) . . ?
O4 C14 C5 117.3(3) . . ?
O3 C14 C5 116.2(3) . . ?
O5 C15 O6 124.0(3) . . ?
O5 C15 C9 119.1(3) . . ?
O6 C15 C9 116.9(3) . . ?
O7 C16 O8 125.0(3) . . ?
O7 C16 C11 119.4(3) . . ?
O8 C16 C11 115.6(3) . . ?
N1 C17 N2 112.1(3) . . ?
N1 C17 H17 124.0 . . ?
N2 C17 H17 124.0 . . ?
N1 C18 C19 110.1(4) . . ?
N1 C18 H18 124.9 . . ?
C19 C18 H18 124.9 . . ?
C18 C19 N2 106.6(4) . . ?
C18 C19 H19 126.7 . . ?
N2 C19 H19 126.7 . . ?
N2 C20 C21 111.8(4) . . ?
N2 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
N2 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C22 114.3(4) . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C21 115.1(4) . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
N3 C23 C22 111.4(3) . . ?
N3 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
N3 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N4 C24 N3 112.5(3) . . ?
N4 C24 H24 123.7 . . ?
N3 C24 H24 123.7 . . ?
C26 C25 N3 106.6(3) . . ?
C26 C25 H25 126.7 . . ?
N3 C25 H25 126.7 . . ?
C25 C26 N4 108.9(3) . . ?
C25 C26 H26 125.5 . . ?
N4 C26 H26 125.5 . . ?



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





































































































O9 Cd2 O3 C14 -8.1(4) . . . . ?
N4 Cd2 O3 C14 -163.3(4) 1_565 . . . ?
O10 Cd2 O3 C14 165.2(4) . . . . ?
O5 Cd2 O3 C14 74.3(4) 1_454 . . . ?
O7 Cd2 O3 C14 -90.2(4) 2_757 . . . ?
N1 Cd1 O4 C14 127(9) . . . . ?
O8 Cd1 O4 C14 109.4(4) 1_554 . . . ?
O6 Cd1 O4 C14 -19.8(4) 1_454 . . . ?
O2 Cd1 O4 C14 -144.4(4) 2_747 . . . ?
O4 Cd1 N1 C17 -166(9) . . . . ?
O8 Cd1 N1 C17 -148.1(4) 1_554 . . . ?
O6 Cd1 N1 C17 -18.9(4) 1_454 . . . ?
O2 Cd1 N1 C17 105.7(4) 2_747 . . . ?
O4 Cd1 N1 C18 26(9) . . . . ?
O8 Cd1 N1 C18 43.8(4) 1_554 . . . ?
O6 Cd1 N1 C18 173.0(4) 1_454 . . . ?
O2 Cd1 N1 C18 -62.4(4) 2_747 . . . ?
C6 C1 C2 C3 1.5(5) . . . . ?
C7 C1 C2 C3 -172.4(3) . . . . ?
C6 C1 C2 C13 -175.6(3) . . . . ?
C7 C1 C2 C13 10.6(5) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C13 C2 C3 C4 177.0(3) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C3 C4 C5 C14 -179.6(3) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C14 C5 C6 C1 -179.0(3) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C7 C1 C6 C5 172.3(3) . . . . ?
C2 C1 C7 C12 76.9(4) . . . . ?
C6 C1 C7 C12 -96.7(4) . . . . ?
C2 C1 C7 C8 -99.5(4) . . . . ?
C6 C1 C7 C8 86.9(4) . . . . ?
C12 C7 C8 C9 -1.8(5) . . . . ?
C1 C7 C8 C9 174.6(3) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C7 C8 C9 C15 179.7(3) . . . . ?
C8 C9 C10 C11 1.5(5) . . . . ?
C15 C9 C10 C11 -178.1(3) . . . . ?
C9 C10 C11 C12 -1.3(5) . . . . ?
C9 C10 C11 C16 178.1(3) . . . . ?
C10 C11 C12 C7 -0.4(5) . . . . ?
C16 C11 C12 C7 -179.9(3) . . . . ?
C8 C7 C12 C11 2.0(5) . . . . ?
C1 C7 C12 C11 -174.6(3) . . . . ?
Cd1 O2 C13 O1 6.6(4) 2_757 . . . ?
Cd1 O2 C13 C2 -170.9(3) 2_757 . . . ?
C3 C2 C13 O1 -104.5(4) . . . . ?
C1 C2 C13 O1 72.6(5) . . . . ?
C3 C2 C13 O2 73.2(5) . . . . ?
C1 C2 C13 O2 -109.7(4) . . . . ?
Cd1 O4 C14 O3 -29.4(6) . . . . ?
Cd1 O4 C14 C5 151.5(3) . . . . ?
Cd2 O3 C14 O4 -37.1(6) . . . . ?
Cd2 O3 C14 C5 141.9(3) . . . . ?
C4 C5 C14 O4 172.3(3) . . . . ?
C6 C5 C14 O4 -8.8(5) . . . . ?
C4 C5 C14 O3 -6.8(5) . . . . ?
C6 C5 C14 O3 172.1(3) . . . . ?
Cd2 O5 C15 O6 -94.9(4) 1_656 . . . ?
Cd2 O5 C15 C9 87.1(3) 1_656 . . . ?
Cd1 O6 C15 O5 -2.4(4) 1_656 . . . ?
Cd1 O6 C15 C9 175.6(2) 1_656 . . . ?
C8 C9 C15 O5 10.6(5) . . . . ?
C10 C9 C15 O5 -169.7(3) . . . . ?
C8 C9 C15 O6 -167.5(3) . . . . ?
C10 C9 C15 O6 12.1(4) . . . . ?
Cd2 O7 C16 O8 138.2(4) 2_747 . . . ?
Cd2 O7 C16 C11 -41.9(6) 2_747 . . . ?
Cd1 O8 C16 O7 1.0(5) 1_556 . . . ?
Cd1 O8 C16 C11 -178.9(2) 1_556 . . . ?
C10 C11 C16 O7 -14.6(5) . . . . ?
C12 C11 C16 O7 164.7(3) . . . . ?
C10 C11 C16 O8 165.2(3) . . . . ?
C12 C11 C16 O8 -15.4(5) . . . . ?
C18 N1 C17 N2 0.4(6) . . . . ?
Cd1 N1 C17 N2 -169.7(3) . . . . ?
C19 N2 C17 N1 0.2(6) . . . . ?
C20 N2 C17 N1 -179.0(4) . . . . ?
C17 N1 C18 C19 -0.9(6) . . . . ?
Cd1 N1 C18 C19 169.4(4) . . . . ?
N1 C18 C19 N2 1.1(6) . . . . ?
C17 N2 C19 C18 -0.8(6) . . . . ?
C20 N2 C19 C18 178.5(4) . . . . ?
C17 N2 C20 C21 84.0(6) . . . . ?
C19 N2 C20 C21 -95.1(6) . . . . ?
N2 C20 C21 C22 -179.9(4) . . . . ?
C20 C21 C22 C23 -90.8(5) . . . . ?
C24 N3 C23 C22 65.6(5) . . . . ?
C25 N3 C23 C22 -99.1(4) . . . . ?
C21 C22 C23 N3 53.2(5) . . . . ?
C26 N4 C24 N3 -0.4(4) . . . . ?
Cd2 N4 C24 N3 167.8(2) 1_545 . . . ?
C25 N3 C24 N4 0.0(4) . . . . ?
C23 N3 C24 N4 -167.1(3) . . . . ?
C24 N3 C25 C26 0.4(4) . . . . ?
C23 N3 C25 C26 167.5(4) . . . . ?
N3 C25 C26 N4 -0.7(5) . . . . ?
C24 N4 C26 C25 0.7(4) . . . . ?
Cd2 N4 C26 C25 -168.6(3) 1_545 . . . ?



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




O10 H4W O6 0.85 1.96 2.783(3) 164.1 2_757
O10 H3W O1 0.85 2.17 2.699(3) 120.5 1_454
O9 H2W O2 0.85 1.91 2.753(4) 169.5 1_554
O9 H1W O8 0.85 1.95 2.761(3) 159.9 1_554



_diffrn_measured_fraction_theta_max 0.958

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.958

_refine_diff_density_max         0.287

_refine_diff_density_min         -0.369

_refine_diff_density_rms         0.059

_database_code_depnum_ccdc_archive 'CCDC 978917'
#######################################################################
#
#                 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_b



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            
'C30 H30 Cd2 N4 O13'

_chemical_formula_weight         879.38



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                   11.128(5)

_cell_length_b                   14.055(6)

_cell_length_c                   22.979(10)

_cell_angle_alpha                90.00

_cell_angle_beta                 103.992(5)

_cell_angle_gamma                90.00

_cell_volume                     3488(3)

_cell_formula_units_Z            4

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    7968

_cell_measurement_theta_min      2.38

_cell_measurement_theta_max      28.10



_exptl_crystal_description       BLOCK

_exptl_crystal_colour            COLORLESS

_exptl_crystal_size_max          0.41

_exptl_crystal_size_mid          0.36

_exptl_crystal_size_min          0.28

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.675

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1752

_exptl_absorpt_coefficient_mu    1.287

_exptl_absorpt_correction_type   MULTI-SCAN

_exptl_absorpt_correction_T_min  0.6204

_exptl_absorpt_correction_T_max  0.7145

_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         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            25105

_diffrn_reflns_av_R_equivalents  0.0459

_diffrn_reflns_av_sigmaI/netI    0.0415

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       13

_diffrn_reflns_limit_k_min       -16

_diffrn_reflns_limit_k_max       17

_diffrn_reflns_limit_l_min       -27

_diffrn_reflns_limit_l_max       27

_diffrn_reflns_theta_min         2.29

_diffrn_reflns_theta_max         25.50

_reflns_number_total             6473

_reflns_number_gt                5148

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The threshold expression of

 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F² are statistically about twice as large as those based on F, and R-

 factors based on ALL data will be even larger.

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0249P)²+2.3716P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    CONSTR

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         6473

_refine_ls_number_parameters     442

_refine_ls_number_restraints     133

_refine_ls_R_factor_all          0.0454

_refine_ls_R_factor_gt           0.0305

_refine_ls_wR_factor_ref         0.0698

_refine_ls_wR_factor_gt          0.0640

_refine_ls_goodness_of_fit_ref   1.028

_refine_ls_restrained_S_all      1.056

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group















































































Cd1 Cd 0.69861(2) 0.52606(2) 0.197755(11) 0.03039(8) Uani 1 1 d . . .
Cd2 Cd 1.06686(2) 0.67120(2) 0.192861(11) 0.03291(8) Uani 1 1 d . . .
N1 N 0.8958(3) 0.3409(3) 0.70696(15) 0.0531(9) Uani 1 1 d . . .
N2 N 0.9066(4) 0.3691(3) 0.61497(16) 0.0635(11) Uani 1 1 d . . .
N3 N 0.6180(3) 0.6589(2) 0.35244(15) 0.0504(9) Uani 1 1 d . . .
N4 N 0.6647(3) 0.6248(2) 0.26743(14) 0.0392(8) Uani 1 1 d . . .
O1 O 0.3454(3) 0.4626(3) 0.22669(16) 0.0785(10) Uani 1 1 d . . .
H1W H 0.3306 0.4869 0.2581 0.118 Uiso 1 1 d R . .
H2W H 0.3503 0.4975 0.1972 0.118 Uiso 1 1 d R . .
O2 O 0.9172(3) 0.4136(3) 0.09343(16) 0.0851(11) Uani 1 1 d . . .
H3W H 0.9268 0.3928 0.0601 0.128 Uiso 1 1 d R . .
H4W H 0.8415 0.4156 0.0945 0.128 Uiso 1 1 d R . .
O3 O 0.9137(3) 0.3438(3) 0.98172(15) 0.0979(14) Uani 1 1 d . . .
H5W H 0.8604 0.3570 0.9495 0.147 Uiso 1 1 d R . .
H6W H 0.9802 0.3205 0.9758 0.147 Uiso 1 1 d R . .
O4 O 0.9998(3) 0.8305(2) 0.19859(15) 0.0657(9) Uani 1 1 d . . .
H7W H 0.9856 0.7986 0.2277 0.099 Uiso 1 1 d R . .
H8W H 1.0481 0.8677 0.2226 0.099 Uiso 1 1 d R . .
O5 O 1.0653(2) 0.4996(2) 0.19159(12) 0.0498(7) Uani 1 1 d . . .
H9W H 1.0047 0.4892 0.2073 0.075 Uiso 1 1 d R . .
H10W H 1.1382 0.4790 0.2060 0.075 Uiso 1 1 d R . .
O6 O 0.9337(2) 0.6787(2) 0.10165(11) 0.0421(7) Uani 1 1 d . . .
O7 O 0.8204(2) 0.62547(17) 0.16070(10) 0.0324(6) Uani 1 1 d . . .
O8 O 0.7878(2) 0.90145(18) 0.22300(11) 0.0382(6) Uani 1 1 d . . .
O9 O 0.6259(2) 0.95059(18) 0.25256(11) 0.0382(6) Uani 1 1 d . . .
O10 O 0.2512(2) 0.7512(2) 0.20543(14) 0.0610(9) Uani 1 1 d . . .
O11 O 0.2240(2) 0.6430(2) 0.13550(13) 0.0521(8) Uani 1 1 d . . .
O12 O 0.3430(2) 0.57440(19) -0.10679(11) 0.0412(6) Uani 1 1 d . . .
O13 O 0.4903(2) 0.51674(19) -0.14539(11) 0.0409(6) Uani 1 1 d . . .
C1 C 0.8332(3) 0.6478(2) 0.10917(15) 0.0296(8) Uani 1 1 d . . .
C2 C 0.7304(3) 0.6354(2) 0.05399(14) 0.0267(7) Uani 1 1 d . . .
C3 C 0.7621(3) 0.5889(3) 0.00633(15) 0.0340(9) Uani 1 1 d . . .
H3 H 0.8445 0.5731 0.0092 0.041 Uiso 1 1 calc R . .
C4 C 0.6741(3) 0.5658(3) -0.04490(15) 0.0328(8) Uani 1 1 d . . .
H4 H 0.6971 0.5335 -0.0759 0.039 Uiso 1 1 calc R . .
C5 C 0.5512(3) 0.5906(2) -0.05046(15) 0.0283(8) Uani 1 1 d . . .
C6 C 0.5198(3) 0.6403(2) -0.00407(15) 0.0291(8) Uani 1 1 d . . .
H6 H 0.4381 0.6593 -0.0084 0.035 Uiso 1 1 calc R . .
C7 C 0.6072(3) 0.6628(2) 0.04902(14) 0.0238(7) Uani 1 1 d . . .
C8 C 0.4549(3) 0.5605(2) -0.10428(15) 0.0305(8) Uani 1 1 d . . .
C9 C 0.5651(3) 0.7146(2) 0.09748(14) 0.0255(7) Uani 1 1 d . . .
C10 C 0.4503(3) 0.6915(2) 0.10812(15) 0.0281(8) Uani 1 1 d . . .
H10 H 0.4017 0.6453 0.0846 0.034 Uiso 1 1 calc R . .
C11 C 0.4073(3) 0.7357(2) 0.15283(15) 0.0290(8) Uani 1 1 d . . .
C12 C 0.4786(3) 0.8046(2) 0.18805(16) 0.0317(8) Uani 1 1 d . . .
H12 H 0.4492 0.8354 0.2177 0.038 Uiso 1 1 calc R . .
C13 C 0.5947(3) 0.8281(2) 0.17916(15) 0.0271(7) Uani 1 1 d . . .
C14 C 0.6356(3) 0.7838(2) 0.13375(14) 0.0265(7) Uani 1 1 d . . .
H14 H 0.7122 0.8006 0.1273 0.032 Uiso 1 1 calc R . .
C15 C 0.6749(3) 0.8976(2) 0.22034(15) 0.0279(8) Uani 1 1 d . . .
C16 C 0.2863(3) 0.7082(3) 0.16533(18) 0.0364(9) Uani 1 1 d . . .
C17 C 0.5921(4) 0.6047(3) 0.30299(18) 0.0454(10) Uani 1 1 d . . .
H17 H 0.5304 0.5586 0.2949 0.054 Uiso 1 1 calc R . .
C18 C 0.7147(4) 0.7162(3) 0.3483(2) 0.0563(12) Uani 1 1 d . . .
H18 H 0.7538 0.7610 0.3763 0.068 Uiso 1 1 calc R . .
C19 C 0.7429(4) 0.6955(3) 0.29597(19) 0.0467(10) Uani 1 1 d . . .
H19 H 0.8050 0.7242 0.2814 0.056 Uiso 1 1 calc R . .
C20 C 0.5707(5) 0.6430(4) 0.4064(2) 0.0701(14) Uani 1 1 d U . .
H20A H 0.4909 0.6114 0.3953 0.084 Uiso 1 1 calc R . .
H20B H 0.5601 0.7035 0.4248 0.084 Uiso 1 1 calc R . .
C21 C 0.6623(5) 0.5818(4) 0.4503(2) 0.0657(12) Uani 1 1 d U . .
C22 C 0.7431(5) 0.6195(4) 0.4990(2) 0.0764(14) Uani 1 1 d U . .
H22 H 0.7371 0.6836 0.5079 0.092 Uiso 1 1 calc R . .
C23 C 0.8339(6) 0.5644(4) 0.5356(2) 0.0804(15) Uani 1 1 d U . .
H23 H 0.8882 0.5927 0.5681 0.097 Uiso 1 1 calc R . .
C24 C 0.8457(6) 0.4710(4) 0.5253(2) 0.0719(13) Uani 1 1 d U . .
C25 C 0.7615(7) 0.4319(4) 0.4775(2) 0.0961(18) Uani 1 1 d U . .
H25 H 0.7661 0.3672 0.4700 0.115 Uiso 1 1 calc R . .
C26 C 0.6699(7) 0.4856(4) 0.4402(3) 0.0970(18) Uani 1 1 d U . .
H26 H 0.6137 0.4568 0.4085 0.116 Uiso 1 1 calc R . .
C27 C 0.9460(6) 0.4113(4) 0.5640(2) 0.0878(17) Uani 1 1 d U . .
H27A H 0.9688 0.3609 0.5400 0.105 Uiso 1 1 calc R . .
H27B H 1.0186 0.4505 0.5791 0.105 Uiso 1 1 calc R . .
C28 C 0.8203(6) 0.3003(4) 0.6126(2) 0.0865(17) Uani 1 1 d U . .
H28 H 0.7741 0.2709 0.5781 0.104 Uiso 1 1 calc R . .
C29 C 0.8136(6) 0.2824(4) 0.6691(2) 0.0812(16) Uani 1 1 d U . .
H29 H 0.7621 0.2378 0.6806 0.097 Uiso 1 1 calc R . .
C30 C 0.9482(4) 0.3915(3) 0.6723(2) 0.0587(12) Uani 1 1 d . . .
H30 H 1.0077 0.4379 0.6862 0.070 Uiso 1 1 calc R . .






_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;



loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag





































































































Cd1 N4 2.219(3) . ?
Cd1 O13 2.237(3) 3_665 ?
Cd1 O7 2.252(2) . ?
Cd1 O9 2.273(2) 2_645 ?
Cd1 O12 2.472(3) 3_665 ?
Cd1 O8 2.505(2) 2_645 ?
Cd1 C8 2.690(3) 3_665 ?
Cd1 C15 2.739(3) 2_645 ?
Cd2 N1 2.245(3) 3_766 ?
Cd2 O6 2.258(3) . ?
Cd2 O10 2.295(3) 1_655 ?
Cd2 O4 2.374(3) . ?
Cd2 O5 2.412(3) . ?
Cd2 O11 2.463(3) 1_655 ?
Cd2 C16 2.716(4) 1_655 ?
Cd2 H7W 2.2393 . ?
N1 C30 1.305(5) . ?
N1 C29 1.374(6) . ?
N1 Cd2 2.245(3) 3_766 ?
N2 C30 1.324(5) . ?
N2 C28 1.355(7) . ?
N2 C27 1.471(6) . ?
N3 C17 1.340(5) . ?
N3 C18 1.366(5) . ?
N3 C20 1.476(5) . ?
N4 C17 1.311(5) . ?
N4 C19 1.377(5) . ?
O1 H1W 0.8500 . ?
O1 H2W 0.8500 . ?
O2 H3W 0.8500 . ?
O2 H4W 0.8500 . ?
O3 H5W 0.8500 . ?
O3 H6W 0.8500 . ?
O4 H7W 0.8501 . ?
O4 H8W 0.8500 . ?
O5 H9W 0.8500 . ?
O5 H10W 0.8500 . ?
O6 C1 1.250(4) . ?
O7 C1 1.266(4) . ?
O8 C15 1.244(4) . ?
O8 Cd1 2.505(2) 2_655 ?
O9 C15 1.263(4) . ?
O9 Cd1 2.273(2) 2_655 ?
O10 C16 1.241(4) . ?
O10 Cd2 2.295(3) 1_455 ?
O11 C16 1.249(4) . ?
O11 Cd2 2.463(3) 1_455 ?
O12 C8 1.249(4) . ?
O12 Cd1 2.472(3) 3_665 ?
O13 C8 1.267(4) . ?
O13 Cd1 2.237(3) 3_665 ?
C1 C2 1.499(5) . ?
C2 C3 1.392(5) . ?
C2 C7 1.403(4) . ?
C3 C4 1.376(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(5) . ?
C5 C8 1.489(5) . ?
C6 C7 1.400(4) . ?
C6 H6 0.9300 . ?
C7 C9 1.497(4) . ?
C8 Cd1 2.690(3) 3_665 ?
C9 C14 1.393(5) . ?
C9 C10 1.395(4) . ?
C10 C11 1.381(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(5) . ?
C11 C16 1.494(5) . ?
C12 C13 1.395(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(4) . ?
C13 C15 1.497(5) . ?
C14 H14 0.9300 . ?
C15 Cd1 2.739(3) 2_655 ?
C16 Cd2 2.716(4) 1_455 ?
C17 H17 0.9300 . ?
C18 C19 1.345(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.516(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.362(7) . ?
C21 C26 1.377(7) . ?
C22 C23 1.385(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.346(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(8) . ?
C24 C27 1.504(7) . ?
C25 C26 1.386(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.342(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 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






























































































































































































N4 Cd1 O13 104.76(11) . 3_665 ?
N4 Cd1 O7 96.18(10) . . ?
O13 Cd1 O7 122.44(9) 3_665 . ?
N4 Cd1 O9 101.82(11) . 2_645 ?
O13 Cd1 O9 136.57(10) 3_665 2_645 ?
O7 Cd1 O9 87.53(9) . 2_645 ?
N4 Cd1 O12 159.68(10) . 3_665 ?
O13 Cd1 O12 55.40(8) 3_665 3_665 ?
O7 Cd1 O12 92.37(9) . 3_665 ?
O9 Cd1 O12 96.92(9) 2_645 3_665 ?
N4 Cd1 O8 84.48(11) . 2_645 ?
O13 Cd1 O8 94.97(9) 3_665 2_645 ?
O7 Cd1 O8 140.60(8) . 2_645 ?
O9 Cd1 O8 54.20(8) 2_645 2_645 ?
O12 Cd1 O8 100.45(9) 3_665 2_645 ?
N4 Cd1 C8 132.30(12) . 3_665 ?
O13 Cd1 C8 27.90(10) 3_665 3_665 ?
O7 Cd1 C8 107.62(10) . 3_665 ?
O9 Cd1 C8 119.52(10) 2_645 3_665 ?
O12 Cd1 C8 27.58(9) 3_665 3_665 ?
O8 Cd1 C8 100.32(10) 2_645 3_665 ?
N4 Cd1 C15 93.74(11) . 2_645 ?
O13 Cd1 C15 116.89(10) 3_665 2_645 ?
O7 Cd1 C15 114.36(9) . 2_645 ?
O9 Cd1 C15 27.21(9) 2_645 2_645 ?
O12 Cd1 C15 99.48(10) 3_665 2_645 ?
O8 Cd1 C15 26.98(8) 2_645 2_645 ?
C8 Cd1 C15 111.85(11) 3_665 2_645 ?
N1 Cd2 O6 150.79(12) 3_766 . ?
N1 Cd2 O10 88.27(12) 3_766 1_655 ?
O6 Cd2 O10 117.37(10) . 1_655 ?
N1 Cd2 O4 89.84(13) 3_766 . ?
O6 Cd2 O4 82.12(11) . . ?
O10 Cd2 O4 79.33(11) 1_655 . ?
N1 Cd2 O5 86.31(11) 3_766 . ?
O6 Cd2 O5 91.96(10) . . ?
O10 Cd2 O5 119.65(10) 1_655 . ?
O4 Cd2 O5 160.44(10) . . ?
N1 Cd2 O11 123.87(12) 3_766 1_655 ?
O6 Cd2 O11 84.38(10) . 1_655 ?
O10 Cd2 O11 54.39(10) 1_655 1_655 ?
O4 Cd2 O11 117.08(11) . 1_655 ?
O5 Cd2 O11 80.59(9) . 1_655 ?
N1 Cd2 C16 107.43(13) 3_766 1_655 ?
O6 Cd2 C16 101.53(10) . 1_655 ?
O10 Cd2 C16 27.04(10) 1_655 1_655 ?
O4 Cd2 C16 98.34(11) . 1_655 ?
O5 Cd2 C16 101.11(10) . 1_655 ?
O11 Cd2 C16 27.35(10) 1_655 1_655 ?
N1 Cd2 H7W 71.6 3_766 . ?
O6 Cd2 H7W 93.6 . . ?
O10 Cd2 H7W 89.4 1_655 . ?
O4 Cd2 H7W 21.0 . . ?
O5 Cd2 H7W 143.3 . . ?
O11 Cd2 H7W 136.1 1_655 . ?
C16 Cd2 H7W 113.2 1_655 . ?
C30 N1 C29 105.4(4) . . ?
C30 N1 Cd2 131.9(3) . 3_766 ?
C29 N1 Cd2 122.3(3) . 3_766 ?
C30 N2 C28 106.5(4) . . ?
C30 N2 C27 126.6(5) . . ?
C28 N2 C27 126.9(5) . . ?
C17 N3 C18 106.7(4) . . ?
C17 N3 C20 125.4(4) . . ?
C18 N3 C20 126.5(4) . . ?
C17 N4 C19 105.8(3) . . ?
C17 N4 Cd1 123.6(3) . . ?
C19 N4 Cd1 126.6(3) . . ?
H1W O1 H2W 120.6 . . ?
H3W O2 H4W 112.3 . . ?
H5W O3 H6W 113.3 . . ?
Cd2 O4 H7W 70.6 . . ?
Cd2 O4 H8W 117.2 . . ?
H7W O4 H8W 91.3 . . ?
Cd2 O5 H9W 99.9 . . ?
Cd2 O5 H10W 109.4 . . ?
H9W O5 H10W 123.8 . . ?
C1 O6 Cd2 105.3(2) . . ?
C1 O7 Cd1 136.2(2) . . ?
C15 O8 Cd1 87.0(2) . 2_655 ?
C15 O9 Cd1 97.4(2) . 2_655 ?
C16 O10 Cd2 95.7(2) . 1_455 ?
C16 O11 Cd2 87.7(2) . 1_455 ?
C8 O12 Cd1 86.0(2) . 3_665 ?
C8 O13 Cd1 96.4(2) . 3_665 ?
O6 C1 O7 121.5(3) . . ?
O6 C1 C2 116.7(3) . . ?
O7 C1 C2 121.8(3) . . ?
C3 C2 C7 119.6(3) . . ?
C3 C2 C1 115.7(3) . . ?
C7 C2 C1 124.6(3) . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 C8 120.1(3) . . ?
C6 C5 C8 121.1(3) . . ?
C5 C6 C7 122.1(3) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C2 117.9(3) . . ?
C6 C7 C9 118.8(3) . . ?
C2 C7 C9 123.3(3) . . ?
O12 C8 O13 121.9(3) . . ?
O12 C8 C5 120.3(3) . . ?
O13 C8 C5 117.8(3) . . ?
O12 C8 Cd1 66.42(19) . 3_665 ?
O13 C8 Cd1 55.73(17) . 3_665 ?
C5 C8 Cd1 169.2(2) . 3_665 ?
C14 C9 C10 117.7(3) . . ?
C14 C9 C7 123.5(3) . . ?
C10 C9 C7 118.8(3) . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 C16 121.2(3) . . ?
C12 C11 C16 119.0(3) . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 C15 121.1(3) . . ?
C12 C13 C15 119.6(3) . . ?
C13 C14 C9 121.7(3) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
O8 C15 O9 121.3(3) . . ?
O8 C15 C13 120.0(3) . . ?
O9 C15 C13 118.6(3) . . ?
O8 C15 Cd1 65.97(18) . 2_655 ?
O9 C15 Cd1 55.39(17) . 2_655 ?
C13 C15 Cd1 173.7(2) . 2_655 ?
O10 C16 O11 122.2(3) . . ?
O10 C16 C11 118.4(3) . . ?
O11 C16 C11 119.4(3) . . ?
O10 C16 Cd2 57.23(19) . 1_455 ?
O11 C16 Cd2 64.98(19) . 1_455 ?
C11 C16 Cd2 175.5(3) . 1_455 ?
N4 C17 N3 111.6(4) . . ?
N4 C17 H17 124.2 . . ?
N3 C17 H17 124.2 . . ?
C19 C18 N3 107.0(4) . . ?
C19 C18 H18 126.5 . . ?
N3 C18 H18 126.5 . . ?
C18 C19 N4 109.0(4) . . ?
C18 C19 H19 125.5 . . ?
N4 C19 H19 125.5 . . ?
N3 C20 C21 109.0(4) . . ?
N3 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
N3 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C26 117.7(5) . . ?
C22 C21 C20 122.0(5) . . ?
C26 C21 C20 120.2(5) . . ?
C21 C22 C23 121.4(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 121.8(6) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 117.0(6) . . ?
C23 C24 C27 122.0(6) . . ?
C25 C24 C27 121.0(5) . . ?
C24 C25 C26 122.3(6) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C21 C26 C25 119.7(6) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
N2 C27 C24 112.0(5) . . ?
N2 C27 H27A 109.2 . . ?
C24 C27 H27A 109.2 . . ?
N2 C27 H27B 109.2 . . ?
C24 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 N2 107.4(5) . . ?
C29 C28 H28 126.3 . . ?
N2 C28 H28 126.3 . . ?
C28 C29 N1 108.5(5) . . ?
C28 C29 H29 125.8 . . ?
N1 C29 H29 125.8 . . ?
N1 C30 N2 112.2(4) . . ?
N1 C30 H30 123.9 . . ?
N2 C30 H30 123.9 . . ?



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


































































































































O13 Cd1 N4 C17 51.3(3) 3_665 . . . ?
O7 Cd1 N4 C17 177.2(3) . . . . ?
O9 Cd1 N4 C17 -94.0(3) 2_645 . . . ?
O12 Cd1 N4 C17 62.9(5) 3_665 . . . ?
O8 Cd1 N4 C17 -42.4(3) 2_645 . . . ?
C8 Cd1 N4 C17 56.5(4) 3_665 . . . ?
C15 Cd1 N4 C17 -67.8(3) 2_645 . . . ?
O13 Cd1 N4 C19 -154.6(3) 3_665 . . . ?
O7 Cd1 N4 C19 -28.7(3) . . . . ?
O9 Cd1 N4 C19 60.1(3) 2_645 . . . ?
O12 Cd1 N4 C19 -143.0(3) 3_665 . . . ?
O8 Cd1 N4 C19 111.7(3) 2_645 . . . ?
C8 Cd1 N4 C19 -149.4(3) 3_665 . . . ?
C15 Cd1 N4 C19 86.3(3) 2_645 . . . ?
N1 Cd2 O6 C1 -17.8(4) 3_766 . . . ?
O10 Cd2 O6 C1 -166.7(2) 1_655 . . . ?
O4 Cd2 O6 C1 -93.1(2) . . . . ?
O5 Cd2 O6 C1 68.1(2) . . . . ?
O11 Cd2 O6 C1 148.5(2) 1_655 . . . ?
C16 Cd2 O6 C1 169.9(2) 1_655 . . . ?
N4 Cd1 O7 C1 -139.0(3) . . . . ?
O13 Cd1 O7 C1 -27.1(3) 3_665 . . . ?
O9 Cd1 O7 C1 119.4(3) 2_645 . . . ?
O12 Cd1 O7 C1 22.5(3) 3_665 . . . ?
O8 Cd1 O7 C1 132.2(3) 2_645 . . . ?
C8 Cd1 O7 C1 -0.9(3) 3_665 . . . ?
C15 Cd1 O7 C1 124.0(3) 2_645 . . . ?
Cd2 O6 C1 O7 4.0(4) . . . . ?
Cd2 O6 C1 C2 -173.9(2) . . . . ?
Cd1 O7 C1 O6 -154.1(3) . . . . ?
Cd1 O7 C1 C2 23.7(5) . . . . ?
O6 C1 C2 C3 47.3(5) . . . . ?
O7 C1 C2 C3 -130.6(4) . . . . ?
O6 C1 C2 C7 -135.9(3) . . . . ?
O7 C1 C2 C7 46.2(5) . . . . ?
C7 C2 C3 C4 -2.6(5) . . . . ?
C1 C2 C3 C4 174.4(3) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C3 C4 C5 C8 -176.3(3) . . . . ?
C4 C5 C6 C7 -2.6(5) . . . . ?
C8 C5 C6 C7 174.9(3) . . . . ?
C5 C6 C7 C2 1.5(5) . . . . ?
C5 C6 C7 C9 -178.6(3) . . . . ?
C3 C2 C7 C6 1.1(5) . . . . ?
C1 C2 C7 C6 -175.5(3) . . . . ?
C3 C2 C7 C9 -178.8(3) . . . . ?
C1 C2 C7 C9 4.5(5) . . . . ?
Cd1 O12 C8 O13 6.0(3) 3_665 . . . ?
Cd1 O12 C8 C5 -170.5(3) 3_665 . . . ?
Cd1 O13 C8 O12 -6.6(4) 3_665 . . . ?
Cd1 O13 C8 C5 169.9(3) 3_665 . . . ?
C4 C5 C8 O12 172.9(3) . . . . ?
C6 C5 C8 O12 -4.6(5) . . . . ?
C4 C5 C8 O13 -3.7(5) . . . . ?
C6 C5 C8 O13 178.8(3) . . . . ?
C4 C5 C8 Cd1 46.9(15) . . . 3_665 ?
C6 C5 C8 Cd1 -130.6(12) . . . 3_665 ?
C6 C7 C9 C14 -143.2(3) . . . . ?
C2 C7 C9 C14 36.7(5) . . . . ?
C6 C7 C9 C10 38.2(4) . . . . ?
C2 C7 C9 C10 -141.9(3) . . . . ?
C14 C9 C10 C11 0.2(5) . . . . ?
C7 C9 C10 C11 178.9(3) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C9 C10 C11 C16 -177.9(3) . . . . ?
C10 C11 C12 C13 -1.2(5) . . . . ?
C16 C11 C12 C13 176.8(3) . . . . ?
C11 C12 C13 C14 1.9(5) . . . . ?
C11 C12 C13 C15 -175.6(3) . . . . ?
C12 C13 C14 C9 -1.5(5) . . . . ?
C15 C13 C14 C9 176.0(3) . . . . ?
C10 C9 C14 C13 0.4(5) . . . . ?
C7 C9 C14 C13 -178.2(3) . . . . ?
Cd1 O8 C15 O9 1.1(3) 2_655 . . . ?
Cd1 O8 C15 C13 -177.8(3) 2_655 . . . ?
Cd1 O9 C15 O8 -1.2(4) 2_655 . . . ?
Cd1 O9 C15 C13 177.7(3) 2_655 . . . ?
C14 C13 C15 O8 -15.6(5) . . . . ?
C12 C13 C15 O8 161.9(3) . . . . ?
C14 C13 C15 O9 165.5(3) . . . . ?
C12 C13 C15 O9 -17.1(5) . . . . ?
C14 C13 C15 Cd1 -177(2) . . . 2_655 ?
C12 C13 C15 Cd1 1(2) . . . 2_655 ?
Cd2 O10 C16 O11 -1.6(4) 1_455 . . . ?
Cd2 O10 C16 C11 178.6(3) 1_455 . . . ?
Cd2 O11 C16 O10 1.5(4) 1_455 . . . ?
Cd2 O11 C16 C11 -178.7(3) 1_455 . . . ?
C10 C11 C16 O10 -178.9(3) . . . . ?
C12 C11 C16 O10 3.0(5) . . . . ?
C10 C11 C16 O11 1.2(5) . . . . ?
C12 C11 C16 O11 -176.8(4) . . . . ?
C10 C11 C16 Cd2 -163(3) . . . 1_455 ?
C12 C11 C16 Cd2 19(4) . . . 1_455 ?
C19 N4 C17 N3 0.6(5) . . . . ?
Cd1 N4 C17 N3 159.3(3) . . . . ?
C18 N3 C17 N4 -0.9(5) . . . . ?
C20 N3 C17 N4 -167.9(4) . . . . ?
C17 N3 C18 C19 0.8(5) . . . . ?
C20 N3 C18 C19 167.6(4) . . . . ?
N3 C18 C19 N4 -0.5(5) . . . . ?
C17 N4 C19 C18 -0.1(5) . . . . ?
Cd1 N4 C19 C18 -157.9(3) . . . . ?
C17 N3 C20 C21 91.9(5) . . . . ?
C18 N3 C20 C21 -72.6(6) . . . . ?
N3 C20 C21 C22 101.5(5) . . . . ?
N3 C20 C21 C26 -75.4(6) . . . . ?
C26 C21 C22 C23 3.1(8) . . . . ?
C20 C21 C22 C23 -173.9(5) . . . . ?
C21 C22 C23 C24 -0.9(9) . . . . ?
C22 C23 C24 C25 -1.5(9) . . . . ?
C22 C23 C24 C27 178.6(5) . . . . ?
C23 C24 C25 C26 1.6(9) . . . . ?
C27 C24 C25 C26 -178.5(6) . . . . ?
C22 C21 C26 C25 -3.0(9) . . . . ?
C20 C21 C26 C25 174.0(5) . . . . ?
C24 C25 C26 C21 0.7(10) . . . . ?
C30 N2 C27 C24 -110.7(6) . . . . ?
C28 N2 C27 C24 68.7(7) . . . . ?
C23 C24 C27 N2 89.6(7) . . . . ?
C25 C24 C27 N2 -90.3(6) . . . . ?
C30 N2 C28 C29 -0.8(7) . . . . ?
C27 N2 C28 C29 179.6(5) . . . . ?
N2 C28 C29 N1 0.4(7) . . . . ?
C30 N1 C29 C28 0.1(7) . . . . ?
Cd2 N1 C29 C28 -174.0(4) 3_766 . . . ?
C29 N1 C30 N2 -0.7(6) . . . . ?
Cd2 N1 C30 N2 172.7(3) 3_766 . . . ?
C28 N2 C30 N1 0.9(6) . . . . ?
C27 N2 C30 N1 -179.5(5) . . . . ?



loop_

_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A









O5 H10W O1 0.85 2.25 3.069(4) 161.9 1_655
O4 H8W O1 0.85 1.97 2.817(4) 175.1 2_655
O5 H9W O9 0.85 1.98 2.822(4) 173.1 2_645
O4 H7W N1 0.85 2.62 3.263(5) 132.9 3_766
O3 H6W O6 0.85 2.22 2.868(4) 133.6 3_766
O3 H5W O11 0.85 1.95 2.764(5) 159.7 3_666
O2 H4W O12 0.85 2.14 2.989(4) 174.1 3_665
O2 H3W O3 0.85 1.90 2.740(5) 168.7 1_554
O1 H2W O13 0.85 2.37 2.928(4) 123.5 3_665



_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         0.602

_refine_diff_density_min         -0.411

_refine_diff_density_rms         0.075

_database_code_depnum_ccdc_archive 'CCDC 978918'
#######################################################################
#
#                 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_aa

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 Cd N4 O9'
_chemical_formula_weight         773.02

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)/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                   17.246(6)
_cell_length_b                   17.018(6)
_cell_length_c                   10.945(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.414(4)
_cell_angle_gamma                90.00
_cell_volume                     3211(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3598
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      21.59

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7498
_exptl_absorpt_correction_T_max  0.8129
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24207
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5977
_reflns_number_gt                4353
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0242P)²+1.6029P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5977
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 1.300085(14) 0.635131(16) -0.11861(2) 0.03128(9) Uani 1 1 d . . .
N1 N 1.19014(16) 0.71446(18) -0.1382(3) 0.0374(7) Uani 1 1 d . . .
N2 N 1.06835(16) 0.74651(18) -0.1777(3) 0.0386(8) Uani 1 1 d . . .
N3 N 0.49952(17) 0.7085(2) 0.3656(3) 0.0446(8) Uani 1 1 d . . .
N4 N 0.38766(16) 0.76883(18) 0.3661(3) 0.0409(8) Uani 1 1 d . . .
O1 O 1.41231(15) 0.56306(17) -0.0290(2) 0.0635(9) Uani 1 1 d . . .
H1W H 1.4129 0.5292 0.0280 0.095 Uiso 1 1 d R . .
H2W H 1.4512 0.5483 -0.0693 0.095 Uiso 1 1 d R . .
O2 O 0.87972(13) 0.50616(16) 0.2628(2) 0.0464(7) Uani 1 1 d . . .
H2 H 0.8434 0.4780 0.2818 0.070 Uiso 1 1 calc R . .
O3 O 0.94557(13) 0.43450(16) 0.4012(2) 0.0440(7) Uani 1 1 d . . .
O4 O 1.24399(12) 0.58069(15) 0.69535(19) 0.0361(6) Uani 1 1 d . . .
O5 O 1.36958(12) 0.57745(16) 0.7003(2) 0.0426(7) Uani 1 1 d . . .
O6 O 1.48953(13) 0.42915(19) 0.3615(2) 0.0511(8) Uani 1 1 d . . .
H6 H 1.5318 0.4255 0.3293 0.077 Uiso 1 1 calc R . .
O7 O 1.44803(13) 0.45632(17) 0.1720(2) 0.0462(7) Uani 1 1 d . . .
O8 O 1.22978(14) 0.53983(15) -0.0262(2) 0.0417(6) Uani 1 1 d . . .
O9 O 1.25648(13) 0.63833(16) 0.0993(2) 0.0457(7) Uani 1 1 d . . .
C1 C 1.21852(19) 0.5794(2) 0.0692(3) 0.0318(8) Uani 1 1 d . . .
C2 C 1.14957(17) 0.55478(19) 0.1421(3) 0.0254(7) Uani 1 1 d . . .
C3 C 1.15471(17) 0.52278(19) 0.2600(3) 0.0241(7) Uani 1 1 d . . .
C4 C 1.08695(17) 0.49967(19) 0.3154(3) 0.0250(7) Uani 1 1 d . . .
H4 H 1.0898 0.4761 0.3921 0.030 Uiso 1 1 calc R . .
C5 C 1.01474(17) 0.51107(19) 0.2585(3) 0.0259(8) Uani 1 1 d . . .
C6 C 1.01068(18) 0.5462(2) 0.1444(3) 0.0306(8) Uani 1 1 d . . .
H6A H 0.9627 0.5560 0.1069 0.037 Uiso 1 1 calc R . .
C7 C 1.07768(18) 0.5667(2) 0.0865(3) 0.0334(9) Uani 1 1 d . . .
H7 H 1.0745 0.5888 0.0089 0.040 Uiso 1 1 calc R . .
C8 C 0.94457(18) 0.4802(2) 0.3169(3) 0.0293(8) Uani 1 1 d . . .
C9 C 1.23014(17) 0.51517(19) 0.3274(3) 0.0238(7) Uani 1 1 d . . .
C10 C 1.29678(17) 0.48781(19) 0.2731(3) 0.0264(8) Uani 1 1 d . . .
H10 H 1.2949 0.4726 0.1915 0.032 Uiso 1 1 calc R . .
C11 C 1.36616(17) 0.48294(19) 0.3392(3) 0.0257(8) Uani 1 1 d . . .
C12 C 1.36940(18) 0.5073(2) 0.4606(3) 0.0285(8) Uani 1 1 d . . .
H12 H 1.4161 0.5048 0.5049 0.034 Uiso 1 1 calc R . .
C13 C 1.30343(17) 0.5352(2) 0.5158(3) 0.0258(8) Uani 1 1 d . . .
C14 C 1.23408(17) 0.53769(19) 0.4494(3) 0.0248(7) Uani 1 1 d . . .
H14 H 1.1894 0.5548 0.4872 0.030 Uiso 1 1 calc R . .
C15 C 1.30619(18) 0.5658(2) 0.6447(3) 0.0276(8) Uani 1 1 d . . .
C16 C 1.43792(18) 0.4556(2) 0.2812(3) 0.0305(8) Uani 1 1 d . . .
C17 C 0.9270(2) 0.7390(2) -0.1464(3) 0.0413(9) Uani 1 1 d . . .
C18 C 0.9089(2) 0.6672(2) -0.0978(3) 0.0410(9) Uani 1 1 d . . .
H18 H 0.9362 0.6229 -0.1221 0.049 Uiso 1 1 calc R . .
C19 C 0.8507(2) 0.6591(2) -0.0133(3) 0.0415(9) Uani 1 1 d . . .
H19 H 0.8397 0.6096 0.0177 0.050 Uiso 1 1 calc R . .
C20 C 0.8090(2) 0.7233(2) 0.0256(3) 0.0400(9) Uani 1 1 d . . .
C21 C 0.8269(2) 0.7956(2) -0.0253(4) 0.0589(12) Uani 1 1 d . . .
H21 H 0.7991 0.8399 -0.0025 0.071 Uiso 1 1 calc R . .
C22 C 0.8847(2) 0.8031(2) -0.1089(4) 0.0595(12) Uani 1 1 d . . .
H22 H 0.8956 0.8524 -0.1408 0.071 Uiso 1 1 calc R . .
C23 C 0.74738(19) 0.7147(2) 0.1176(4) 0.0410(9) Uani 1 1 d . . .
C24 C 0.7109(2) 0.6436(3) 0.1365(4) 0.0572(12) Uani 1 1 d . . .
H24 H 0.7235 0.6006 0.0885 0.069 Uiso 1 1 calc R . .
C25 C 0.6560(2) 0.6353(3) 0.2255(4) 0.0634(13) Uani 1 1 d . . .
H25 H 0.6325 0.5867 0.2363 0.076 Uiso 1 1 calc R . .
C26 C 0.6355(2) 0.6973(3) 0.2985(4) 0.0498(11) Uani 1 1 d . . .
C27 C 0.6707(2) 0.7686(3) 0.2790(4) 0.0562(12) Uani 1 1 d . . .
H27 H 0.6572 0.8116 0.3264 0.067 Uiso 1 1 calc R . .
C28 C 0.7257(2) 0.7774(2) 0.1902(4) 0.0528(11) Uani 1 1 d . . .
H28 H 0.7486 0.8262 0.1790 0.063 Uiso 1 1 calc R . .
C29 C 0.9909(2) 0.7484(2) -0.2371(3) 0.0451(10) Uani 1 1 d . . .
H29A H 0.9871 0.7066 -0.2971 0.054 Uiso 1 1 calc R . .
H29B H 0.9842 0.7980 -0.2798 0.054 Uiso 1 1 calc R . .
C30 C 1.0922(2) 0.7892(2) -0.0780(4) 0.0517(11) Uani 1 1 d . . .
H30 H 1.0630 0.8252 -0.0349 0.062 Uiso 1 1 calc R . .
C31 C 1.1664(2) 0.7687(2) -0.0549(4) 0.0496(11) Uani 1 1 d . . .
H31 H 1.1972 0.7886 0.0089 0.060 Uiso 1 1 calc R . .
C32 C 1.1293(2) 0.7031(2) -0.2115(3) 0.0379(9) Uani 1 1 d . . .
H32 H 1.1286 0.6692 -0.2782 0.045 Uiso 1 1 calc R . .
C33 C 0.5794(2) 0.6871(3) 0.4004(4) 0.0621(13) Uani 1 1 d . . .
H33A H 0.5804 0.6326 0.4268 0.075 Uiso 1 1 calc R . .
H33B H 0.5964 0.7192 0.4692 0.075 Uiso 1 1 calc R . .
C34 C 0.4536(2) 0.6736(3) 0.2792(4) 0.0602(12) Uani 1 1 d . . .
H34 H 0.4671 0.6318 0.2293 0.072 Uiso 1 1 calc R . .
C35 C 0.3844(2) 0.7108(2) 0.2792(4) 0.0542(11) Uani 1 1 d . . .
H35 H 0.3417 0.6991 0.2288 0.065 Uiso 1 1 calc R . .
C36 C 0.4577(2) 0.7652(2) 0.4150(3) 0.0439(10) Uani 1 1 d . . .
H36 H 0.4759 0.7983 0.4769 0.053 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N4 2.234(3) 4_675 ?
Cd1 O8 2.277(2) . ?
Cd1 N1 2.333(3) . ?
Cd1 O4 2.417(2) 1_554 ?
Cd1 O1 2.474(3) . ?
Cd1 O9 2.519(2) . ?
Cd1 O5 2.539(2) 1_554 ?
Cd1 C1 2.692(3) . ?
N1 C32 1.320(4) . ?
N1 C31 1.367(4) . ?
N2 C32 1.344(4) . ?
N2 C30 1.365(5) . ?
N2 C29 1.471(4) . ?
N3 C36 1.328(4) . ?
N3 C34 1.356(5) . ?
N3 C33 1.467(5) . ?
N4 C36 1.310(4) . ?
N4 C35 1.371(5) . ?
N4 Cd1 2.234(3) 4_476 ?
O1 H1W 0.8499 . ?
O1 H2W 0.8499 . ?
O2 C8 1.328(4) . ?
O2 H2 0.8200 . ?
O3 C8 1.207(4) . ?
O4 C15 1.246(3) . ?
O4 Cd1 2.417(2) 1_556 ?
O5 C15 1.254(4) . ?
O5 Cd1 2.539(2) 1_556 ?
O6 C16 1.315(4) . ?
O6 H6 0.8200 . ?
O7 C16 1.212(4) . ?
O8 C1 1.261(4) . ?
O9 C1 1.238(4) . ?
C1 C2 1.508(4) . ?
C2 C7 1.382(4) . ?
C2 C3 1.401(4) . ?
C3 C4 1.387(4) . ?
C3 C9 1.486(4) . ?
C4 C5 1.392(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(4) . ?
C5 C8 1.479(4) . ?
C6 C7 1.376(4) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.388(4) . ?
C9 C14 1.389(4) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(4) . ?
C11 C16 1.480(4) . ?
C12 C13 1.385(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(4) . ?
C13 C15 1.503(4) . ?
C14 H14 0.9300 . ?
C17 C18 1.372(5) . ?
C17 C22 1.379(5) . ?
C17 C29 1.510(5) . ?
C18 C19 1.388(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(5) . ?
C20 C23 1.489(5) . ?
C21 C22 1.376(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.382(5) . ?
C23 C28 1.387(5) . ?
C24 C25 1.382(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(6) . ?
C26 C33 1.504(5) . ?
C27 C28 1.384(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.344(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.351(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 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
N4 Cd1 O8 157.30(10) 4_675 . ?
N4 Cd1 N1 96.85(11) 4_675 . ?
O8 Cd1 N1 90.71(10) . . ?
N4 Cd1 O4 118.33(9) 4_675 1_554 ?
O8 Cd1 O4 83.97(9) . 1_554 ?
N1 Cd1 O4 80.62(9) . 1_554 ?
N4 Cd1 O1 82.45(11) 4_675 . ?
O8 Cd1 O1 83.73(9) . . ?
N1 Cd1 O1 161.70(9) . . ?
O4 Cd1 O1 115.91(9) 1_554 . ?
N4 Cd1 O9 105.85(10) 4_675 . ?
O8 Cd1 O9 54.55(8) . . ?
N1 Cd1 O9 79.25(9) . . ?
O4 Cd1 O9 133.09(8) 1_554 . ?
O1 Cd1 O9 83.35(9) . . ?
N4 Cd1 O5 83.77(10) 4_675 1_554 ?
O8 Cd1 O5 109.77(9) . 1_554 ?
N1 Cd1 O5 123.39(9) . 1_554 ?
O4 Cd1 O5 51.77(7) 1_554 1_554 ?
O1 Cd1 O5 74.81(8) . 1_554 ?
O9 Cd1 O5 154.85(9) . 1_554 ?
N4 Cd1 C1 132.99(11) 4_675 . ?
O8 Cd1 C1 27.83(9) . . ?
N1 Cd1 C1 80.51(10) . . ?
O4 Cd1 C1 107.59(10) 1_554 . ?
O1 Cd1 C1 86.62(9) . . ?
O9 Cd1 C1 27.23(9) . . ?
O5 Cd1 C1 136.51(10) 1_554 . ?
C32 N1 C31 104.9(3) . . ?
C32 N1 Cd1 127.1(2) . . ?
C31 N1 Cd1 125.8(3) . . ?
C32 N2 C30 106.9(3) . . ?
C32 N2 C29 126.7(3) . . ?
C30 N2 C29 126.4(3) . . ?
C36 N3 C34 106.8(3) . . ?
C36 N3 C33 126.3(4) . . ?
C34 N3 C33 127.0(4) . . ?
C36 N4 C35 105.8(3) . . ?
C36 N4 Cd1 128.4(3) . 4_476 ?
C35 N4 Cd1 124.2(3) . 4_476 ?
Cd1 O1 H1W 128.6 . . ?
Cd1 O1 H2W 124.1 . . ?
H1W O1 H2W 100.7 . . ?
C8 O2 H2 109.5 . . ?
C15 O4 Cd1 96.98(19) . 1_556 ?
C15 O5 Cd1 90.99(18) . 1_556 ?
C16 O6 H6 109.5 . . ?
C1 O8 Cd1 94.7(2) . . ?
C1 O9 Cd1 84.18(19) . . ?
O9 C1 O8 124.2(3) . . ?
O9 C1 C2 120.2(3) . . ?
O8 C1 C2 115.4(3) . . ?
O9 C1 Cd1 68.59(18) . . ?
O8 C1 Cd1 57.47(17) . . ?
C2 C1 Cd1 159.4(2) . . ?
C7 C2 C3 119.8(3) . . ?
C7 C2 C1 115.9(3) . . ?
C3 C2 C1 124.2(3) . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 C9 119.6(3) . . ?
C2 C3 C9 121.8(3) . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 C8 121.3(3) . . ?
C4 C5 C8 119.3(3) . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C2 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O3 C8 O2 123.4(3) . . ?
O3 C8 C5 124.3(3) . . ?
O2 C8 C5 112.2(3) . . ?
C10 C9 C14 118.9(3) . . ?
C10 C9 C3 122.7(3) . . ?
C14 C9 C3 118.4(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 C16 121.0(3) . . ?
C12 C11 C16 119.3(3) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 C15 119.2(3) . . ?
C12 C13 C15 121.4(3) . . ?
C13 C14 C9 121.1(3) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
O4 C15 O5 120.1(3) . . ?
O4 C15 C13 118.7(3) . . ?
O5 C15 C13 121.2(3) . . ?
O7 C16 O6 123.4(3) . . ?
O7 C16 C11 124.2(3) . . ?
O6 C16 C11 112.3(3) . . ?
C18 C17 C22 117.5(3) . . ?
C18 C17 C29 121.7(3) . . ?
C22 C17 C29 120.7(4) . . ?
C17 C18 C19 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 117.0(3) . . ?
C19 C20 C23 121.2(3) . . ?
C21 C20 C23 121.8(3) . . ?
C22 C21 C20 121.3(4) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C17 121.5(4) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C24 C23 C28 117.2(4) . . ?
C24 C23 C20 121.5(4) . . ?
C28 C23 C20 121.3(4) . . ?
C25 C24 C23 121.1(4) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 117.7(4) . . ?
C25 C26 C33 121.5(4) . . ?
C27 C26 C33 120.7(4) . . ?
C26 C27 C28 121.2(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C23 121.2(4) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
N2 C29 C17 112.1(3) . . ?
N2 C29 H29A 109.2 . . ?
C17 C29 H29A 109.2 . . ?
N2 C29 H29B 109.2 . . ?
C17 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 N2 106.2(3) . . ?
C31 C30 H30 126.9 . . ?
N2 C30 H30 126.9 . . ?
C30 C31 N1 110.4(4) . . ?
C30 C31 H31 124.8 . . ?
N1 C31 H31 124.8 . . ?
N1 C32 N2 111.6(3) . . ?
N1 C32 H32 124.2 . . ?
N2 C32 H32 124.2 . . ?
N3 C33 C26 113.3(3) . . ?
N3 C33 H33A 108.9 . . ?
C26 C33 H33A 108.9 . . ?
N3 C33 H33B 108.9 . . ?
C26 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 N3 107.2(4) . . ?
C35 C34 H34 126.4 . . ?
N3 C34 H34 126.4 . . ?
C34 C35 N4 108.4(4) . . ?
C34 C35 H35 125.8 . . ?
N4 C35 H35 125.8 . . ?
N4 C36 N3 111.9(3) . . ?
N4 C36 H36 124.1 . . ?
N3 C36 H36 124.1 . . ?

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
N4 Cd1 N1 C32 131.0(3) 4_675 . . . ?
O8 Cd1 N1 C32 -70.5(3) . . . . ?
O4 Cd1 N1 C32 13.3(3) 1_554 . . . ?
O1 Cd1 N1 C32 -142.4(3) . . . . ?
O9 Cd1 N1 C32 -124.1(3) . . . . ?
O5 Cd1 N1 C32 43.9(3) 1_554 . . . ?
C1 Cd1 N1 C32 -96.5(3) . . . . ?
N4 Cd1 N1 C31 -68.2(3) 4_675 . . . ?
O8 Cd1 N1 C31 90.4(3) . . . . ?
O4 Cd1 N1 C31 174.1(3) 1_554 . . . ?
O1 Cd1 N1 C31 18.5(5) . . . . ?
O9 Cd1 N1 C31 36.7(3) . . . . ?
O5 Cd1 N1 C31 -155.2(3) 1_554 . . . ?
C1 Cd1 N1 C31 64.4(3) . . . . ?
N4 Cd1 O8 C1 41.9(4) 4_675 . . . ?
N1 Cd1 O8 C1 -67.9(2) . . . . ?
O4 Cd1 O8 C1 -148.4(2) 1_554 . . . ?
O1 Cd1 O8 C1 94.7(2) . . . . ?
O9 Cd1 O8 C1 8.37(19) . . . . ?
O5 Cd1 O8 C1 166.02(19) 1_554 . . . ?
N4 Cd1 O9 C1 -175.7(2) 4_675 . . . ?
O8 Cd1 O9 C1 -8.5(2) . . . . ?
N1 Cd1 O9 C1 90.1(2) . . . . ?
O4 Cd1 O9 C1 24.0(3) 1_554 . . . ?
O1 Cd1 O9 C1 -95.6(2) . . . . ?
O5 Cd1 O9 C1 -65.9(3) 1_554 . . . ?
Cd1 O9 C1 O8 15.3(3) . . . . ?
Cd1 O9 C1 C2 -159.2(3) . . . . ?
Cd1 O8 C1 O9 -17.0(4) . . . . ?
Cd1 O8 C1 C2 157.8(2) . . . . ?
N4 Cd1 C1 O9 5.6(3) 4_675 . . . ?
O8 Cd1 C1 O9 165.0(3) . . . . ?
N1 Cd1 C1 O9 -84.9(2) . . . . ?
O4 Cd1 C1 O9 -161.84(19) 1_554 . . . ?
O1 Cd1 C1 O9 82.0(2) . . . . ?
O5 Cd1 C1 O9 145.68(18) 1_554 . . . ?
N4 Cd1 C1 O8 -159.36(19) 4_675 . . . ?
N1 Cd1 C1 O8 110.1(2) . . . . ?
O4 Cd1 C1 O8 33.2(2) 1_554 . . . ?
O1 Cd1 C1 O8 -83.0(2) . . . . ?
O9 Cd1 C1 O8 -165.0(3) . . . . ?
O5 Cd1 C1 O8 -19.3(3) 1_554 . . . ?
N4 Cd1 C1 C2 125.1(7) 4_675 . . . ?
O8 Cd1 C1 C2 -75.6(7) . . . . ?
N1 Cd1 C1 C2 34.5(7) . . . . ?
O4 Cd1 C1 C2 -42.4(7) 1_554 . . . ?
O1 Cd1 C1 C2 -158.5(7) . . . . ?
O9 Cd1 C1 C2 119.5(8) . . . . ?
O5 Cd1 C1 C2 -94.9(7) 1_554 . . . ?
O9 C1 C2 C7 108.1(4) . . . . ?
O8 C1 C2 C7 -66.9(4) . . . . ?
Cd1 C1 C2 C7 -2.2(9) . . . . ?
O9 C1 C2 C3 -70.9(5) . . . . ?
O8 C1 C2 C3 114.1(4) . . . . ?
Cd1 C1 C2 C3 178.8(6) . . . . ?
C7 C2 C3 C4 3.6(5) . . . . ?
C1 C2 C3 C4 -177.5(3) . . . . ?
C7 C2 C3 C9 -174.8(3) . . . . ?
C1 C2 C3 C9 4.2(5) . . . . ?
C2 C3 C4 C5 -2.9(5) . . . . ?
C9 C3 C4 C5 175.4(3) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C3 C4 C5 C8 175.5(3) . . . . ?
C4 C5 C6 C7 2.5(5) . . . . ?
C8 C5 C6 C7 -173.0(3) . . . . ?
C5 C6 C7 C2 -1.9(5) . . . . ?
C3 C2 C7 C6 -1.2(5) . . . . ?
C1 C2 C7 C6 179.8(3) . . . . ?
C6 C5 C8 O3 162.9(3) . . . . ?
C4 C5 C8 O3 -12.6(5) . . . . ?
C6 C5 C8 O2 -14.6(4) . . . . ?
C4 C5 C8 O2 170.0(3) . . . . ?
C4 C3 C9 C10 137.7(3) . . . . ?
C2 C3 C9 C10 -44.0(5) . . . . ?
C4 C3 C9 C14 -43.4(4) . . . . ?
C2 C3 C9 C14 134.9(3) . . . . ?
C14 C9 C10 C11 0.0(5) . . . . ?
C3 C9 C10 C11 178.9(3) . . . . ?
C9 C10 C11 C12 -1.3(5) . . . . ?
C9 C10 C11 C16 -178.5(3) . . . . ?
C10 C11 C12 C13 0.9(5) . . . . ?
C16 C11 C12 C13 178.2(3) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C11 C12 C13 C15 -176.7(3) . . . . ?
C12 C13 C14 C9 -2.1(5) . . . . ?
C15 C13 C14 C9 175.4(3) . . . . ?
C10 C9 C14 C13 1.7(5) . . . . ?
C3 C9 C14 C13 -177.2(3) . . . . ?
Cd1 O4 C15 O5 3.8(4) 1_556 . . . ?
Cd1 O4 C15 C13 -175.2(3) 1_556 . . . ?
Cd1 O5 C15 O4 -3.6(3) 1_556 . . . ?
Cd1 O5 C15 C13 175.4(3) 1_556 . . . ?
C14 C13 C15 O4 11.7(5) . . . . ?
C12 C13 C15 O4 -170.9(3) . . . . ?
C14 C13 C15 O5 -167.4(3) . . . . ?
C12 C13 C15 O5 10.1(5) . . . . ?
C10 C11 C16 O7 21.0(5) . . . . ?
C12 C11 C16 O7 -156.2(4) . . . . ?
C10 C11 C16 O6 -158.1(3) . . . . ?
C12 C11 C16 O6 24.7(5) . . . . ?
C22 C17 C18 C19 -0.5(6) . . . . ?
C29 C17 C18 C19 179.2(3) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?
C18 C19 C20 C23 -179.1(3) . . . . ?
C19 C20 C21 C22 -1.3(6) . . . . ?
C23 C20 C21 C22 179.0(4) . . . . ?
C20 C21 C22 C17 0.5(7) . . . . ?
C18 C17 C22 C21 0.4(6) . . . . ?
C29 C17 C22 C21 -179.3(4) . . . . ?
C19 C20 C23 C24 -22.6(6) . . . . ?
C21 C20 C23 C24 157.0(4) . . . . ?
C19 C20 C23 C28 155.6(4) . . . . ?
C21 C20 C23 C28 -24.8(6) . . . . ?
C28 C23 C24 C25 -1.0(6) . . . . ?
C20 C23 C24 C25 177.3(4) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
C24 C25 C26 C27 0.9(6) . . . . ?
C24 C25 C26 C33 -176.2(4) . . . . ?
C25 C26 C27 C28 -0.9(6) . . . . ?
C33 C26 C27 C28 176.1(4) . . . . ?
C26 C27 C28 C23 0.1(7) . . . . ?
C24 C23 C28 C27 0.9(6) . . . . ?
C20 C23 C28 C27 -177.4(4) . . . . ?
C32 N2 C29 C17 130.9(4) . . . . ?
C30 N2 C29 C17 -49.8(5) . . . . ?
C18 C17 C29 N2 -77.1(5) . . . . ?
C22 C17 C29 N2 102.7(4) . . . . ?
C32 N2 C30 C31 -0.9(4) . . . . ?
C29 N2 C30 C31 179.6(3) . . . . ?
N2 C30 C31 N1 0.5(5) . . . . ?
C32 N1 C31 C30 0.2(4) . . . . ?
Cd1 N1 C31 C30 -164.2(3) . . . . ?
C31 N1 C32 N2 -0.8(4) . . . . ?
Cd1 N1 C32 N2 163.3(2) . . . . ?
C30 N2 C32 N1 1.1(4) . . . . ?
C29 N2 C32 N1 -179.5(3) . . . . ?
C36 N3 C33 C26 -118.2(5) . . . . ?
C34 N3 C33 C26 63.4(6) . . . . ?
C25 C26 C33 N3 -96.4(5) . . . . ?
C27 C26 C33 N3 86.6(5) . . . . ?
C36 N3 C34 C35 0.0(5) . . . . ?
C33 N3 C34 C35 178.6(4) . . . . ?
N3 C34 C35 N4 -0.1(5) . . . . ?
C36 N4 C35 C34 0.2(5) . . . . ?
Cd1 N4 C35 C34 166.8(3) 4_476 . . . ?
C35 N4 C36 N3 -0.2(4) . . . . ?
Cd1 N4 C36 N3 -166.0(2) 4_476 . . . ?
C34 N3 C36 N4 0.1(5) . . . . ?
C33 N3 C36 N4 -178.5(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
O6 H6 O5 0.82 1.74 2.541(3) 165.0 3_866
O2 H2 O4 0.82 1.83 2.645(3) 172.2 3_766
O1 H2W O7 0.85 2.09 2.923(3) 165.0 3_865
O1 H1W O7 0.85 2.08 2.907(4) 163.3 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 978919'
#######################################################################
#
#                 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            
'C31 H20 Cd2 N6 O9'

_chemical_formula_weight         845.33



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)/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                   13.3294(17)

_cell_length_b                   16.202(2)

_cell_length_c                   20.283(3)

_cell_angle_alpha                90.00

_cell_angle_beta                 99.496(2)

_cell_angle_gamma                90.00

_cell_volume                     4320.4(9)

_cell_formula_units_Z            4

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    2692

_cell_measurement_theta_min      2.35

_cell_measurement_theta_max      18.99



_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.39

_exptl_crystal_size_mid          0.30

_exptl_crystal_size_min          0.02

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.300

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1664

_exptl_absorpt_coefficient_mu    1.031

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6892

_exptl_absorpt_correction_T_max  0.9797

_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            31893

_diffrn_reflns_av_R_equivalents  0.0799

_diffrn_reflns_av_sigmaI/netI    0.0825

_diffrn_reflns_limit_h_min       -16

_diffrn_reflns_limit_h_max       16

_diffrn_reflns_limit_k_min       -19

_diffrn_reflns_limit_k_max       19

_diffrn_reflns_limit_l_min       -24

_diffrn_reflns_limit_l_max       24

_diffrn_reflns_theta_min         2.35

_diffrn_reflns_theta_max         25.50

_reflns_number_total             8042

_reflns_number_gt                4503

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The threshold expression of

 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F² are statistically about twice as large as those based on F, and R-

 factors based on ALL data will be even larger.

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0781P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         8042

_refine_ls_number_parameters     433

_refine_ls_number_restraints     21

_refine_ls_R_factor_all          0.1021

_refine_ls_R_factor_gt           0.0590

_refine_ls_wR_factor_ref         0.1622

_refine_ls_wR_factor_gt          0.1463

_refine_ls_goodness_of_fit_ref   0.987

_refine_ls_restrained_S_all      1.010

_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




































































Cd1 Cd 0.32432(3) 0.49806(3) 0.35787(2) 0.04028(17) Uani 1 1 d . . .
Cd2 Cd 0.03022(5) 0.30156(6) 0.73516(3) 0.0958(3) Uani 1 1 d . . .
O1 O 0.1426(3) 0.4638(4) 0.3419(2) 0.0749(18) Uani 1 1 d . . .
O2 O 0.2411(3) 0.4479(3) 0.4382(2) 0.0537(13) Uani 1 1 d . . .
O3 O 0.1010(4) 0.3641(4) 0.6410(3) 0.0855(19) Uani 1 1 d U . .
O4 O -0.0491(5) 0.3130(6) 0.6274(3) 0.129(3) Uani 1 1 d U . .
O5 O -0.0766(4) 0.2146(4) 0.3564(3) 0.0782(18) Uani 1 1 d . . .
O6 O -0.1043(5) 0.2686(6) 0.2555(3) 0.122(3) Uani 1 1 d . . .
O7 O -0.4910(3) 0.4752(3) 0.4083(3) 0.0630(15) Uani 1 1 d . . .
O8 O -0.5732(3) 0.3937(3) 0.3332(3) 0.0596(14) Uani 1 1 d . . .
O9 O -0.0064(6) 0.4431(6) 0.7531(3) 0.140(4) Uani 1 1 d . . .
H1W H 0.0142 0.4434 0.7950 0.210 Uiso 1 1 d R . .
H2W H -0.0631 0.4418 0.7268 0.210 Uiso 1 1 d R . .
N1 N 0.3368(4) 0.6266(4) 0.3999(3) 0.0440(14) Uani 1 1 d . . .
N2 N 0.3774(4) 0.7269(4) 0.4703(2) 0.0416(14) Uani 1 1 d . . .
N3 N 0.6852(4) 0.7975(4) 0.6204(3) 0.0472(15) Uani 1 1 d . . .
N4 N 0.8390(4) 0.8011(5) 0.6803(3) 0.071(2) Uani 1 1 d . . .
N5 N 0.3609(4) 0.9018(4) 0.6628(3) 0.0505(15) Uani 1 1 d . . .
N6 N 0.3138(4) 0.9569(4) 0.7517(3) 0.0483(15) Uani 1 1 d . . .
C1 C 0.0655(4) 0.4178(4) 0.4343(3) 0.0403(16) Uani 1 1 d . . .
C2 C 0.0802(5) 0.4030(5) 0.5025(3) 0.0465(18) Uani 1 1 d . . .
H2 H 0.1441 0.4117 0.5279 0.056 Uiso 1 1 calc R . .
C3 C 0.0014(5) 0.3754(5) 0.5334(3) 0.0501(19) Uani 1 1 d . . .
C4 C -0.0950(4) 0.3648(4) 0.4936(3) 0.0424(17) Uani 1 1 d . . .
H4 H -0.1494 0.3483 0.5138 0.051 Uiso 1 1 calc R . .
C5 C -0.1105(4) 0.3783(4) 0.4260(3) 0.0370(15) Uani 1 1 d . . .
C6 C -0.0297(4) 0.4058(4) 0.3971(3) 0.0376(15) Uani 1 1 d . . .
H6 H -0.0399 0.4166 0.3515 0.045 Uiso 1 1 calc R . .
C7 C -0.2115(4) 0.3599(4) 0.3830(3) 0.0352(15) Uani 1 1 d . . .
C8 C -0.2157(5) 0.3058(5) 0.3288(3) 0.0480(18) Uani 1 1 d . . .
C9 C -0.3087(5) 0.2904(5) 0.2881(3) 0.054(2) Uani 1 1 d . . .
H9 H -0.3115 0.2556 0.2513 0.065 Uiso 1 1 calc R . .
C10 C -0.3961(5) 0.3263(5) 0.3019(3) 0.051(2) Uani 1 1 d . . .
H10 H -0.4579 0.3149 0.2748 0.061 Uiso 1 1 calc R . .
C11 C -0.3935(4) 0.3790(4) 0.3556(3) 0.0391(16) Uani 1 1 d . . .
C12 C -0.3004(5) 0.3962(4) 0.3961(3) 0.0401(16) Uani 1 1 d . . .
H12 H -0.2981 0.4323 0.4320 0.048 Uiso 1 1 calc R . .
C13 C 0.1531(4) 0.4451(4) 0.4016(3) 0.0434(17) Uani 1 1 d . . .
C14 C 0.0197(6) 0.3517(6) 0.6055(4) 0.064(2) Uani 1 1 d U . .
C15 C -0.1250(5) 0.2593(5) 0.3121(4) 0.058(2) Uani 1 1 d . . .
C16 C -0.4917(5) 0.4187(4) 0.3666(3) 0.0408(16) Uani 1 1 d . . .
C17 C 0.3969(5) 0.6492(5) 0.4552(3) 0.0444(17) Uani 1 1 d . . .
H17 H 0.4458 0.6158 0.4800 0.053 Uiso 1 1 calc R . .
C18 C 0.2770(5) 0.6931(5) 0.3798(3) 0.0473(18) Uani 1 1 d . . .
H18 H 0.2265 0.6943 0.3422 0.057 Uiso 1 1 calc R . .
C19 C 0.3011(5) 0.7564(5) 0.4218(3) 0.0491(18) Uani 1 1 d . . .
H19 H 0.2725 0.8089 0.4189 0.059 Uiso 1 1 calc R . .
C20 C 0.4276(5) 0.7714(4) 0.5284(3) 0.0434(17) Uani 1 1 d . . .
C21 C 0.5309(5) 0.7635(4) 0.5448(3) 0.0423(17) Uani 1 1 d . . .
H21 H 0.5680 0.7324 0.5188 0.051 Uiso 1 1 calc R . .
C22 C 0.5782(5) 0.8041(5) 0.6024(3) 0.0464(18) Uani 1 1 d . . .
C23 C 0.5235(5) 0.8502(5) 0.6417(3) 0.0506(19) Uani 1 1 d . . .
H23 H 0.5559 0.8765 0.6801 0.061 Uiso 1 1 calc R . .
C24 C 0.4187(5) 0.8562(4) 0.6220(3) 0.0447(17) Uani 1 1 d . . .
C25 C 0.3694(5) 0.8175(5) 0.5657(3) 0.0492(19) Uani 1 1 d . . .
H25 H 0.2993 0.8220 0.5529 0.059 Uiso 1 1 calc R . .
C26 C 0.7522(6) 0.7779(7) 0.5791(5) 0.098(4) Uani 1 1 d . . .
H26 H 0.7367 0.7660 0.5337 0.117 Uiso 1 1 calc R . .
C27 C 0.8461(6) 0.7791(7) 0.6169(5) 0.105(4) Uani 1 1 d . . .
H27 H 0.9064 0.7667 0.6016 0.125 Uiso 1 1 calc R . .
C28 C 0.7429(6) 0.8124(7) 0.6789(4) 0.089(3) Uani 1 1 d . . .
H28 H 0.7160 0.8296 0.7161 0.107 Uiso 1 1 calc R . .
C29 C 0.3852(5) 0.9165(5) 0.7277(4) 0.057(2) Uani 1 1 d . . .
H29 H 0.4461 0.8999 0.7535 0.069 Uiso 1 1 calc R . .
C30 C 0.2379(6) 0.9662(7) 0.6968(4) 0.091(3) Uani 1 1 d . . .
H30 H 0.1759 0.9922 0.6975 0.109 Uiso 1 1 calc R . .
C31 C 0.2664(6) 0.9330(6) 0.6433(4) 0.089(3) Uani 1 1 d . . .
H31 H 0.2287 0.9313 0.6005 0.107 Uiso 1 1 calc R . .






_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;



loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag

























































































Cd1 N1 2.247(6) . ?
Cd1 N6 2.256(5) 4_575 ?
Cd1 O2 2.269(4) . ?
Cd1 O8 2.280(5) 1_655 ?
Cd1 O1 2.453(5) . ?
Cd1 O7 2.532(5) 1_655 ?
Cd1 C13 2.720(6) . ?
Cd1 C16 2.749(6) 1_655 ?
Cd2 O6 2.219(6) 4_566 ?
Cd2 N4 2.234(6) 2_646 ?
Cd2 O4 2.272(6) . ?
Cd2 O9 2.385(9) . ?
Cd2 O3 2.482(5) . ?
Cd2 C14 2.734(7) . ?
O1 C13 1.234(8) . ?
O2 C13 1.282(7) . ?
O3 C14 1.215(8) . ?
O4 C14 1.251(9) . ?
O5 C15 1.246(9) . ?
O6 C15 1.233(10) . ?
O6 Cd2 2.219(6) 4_565 ?
O7 C16 1.246(8) . ?
O7 Cd1 2.532(5) 1_455 ?
O8 C16 1.249(8) . ?
O8 Cd1 2.280(5) 1_455 ?
O9 H1W 0.8498 . ?
O9 H2W 0.8501 . ?
N1 C17 1.318(8) . ?
N1 C18 1.361(8) . ?
N2 C17 1.331(8) . ?
N2 C19 1.379(8) . ?
N2 C20 1.449(8) . ?
N3 C28 1.324(9) . ?
N3 C26 1.360(9) . ?
N3 C22 1.417(7) . ?
N4 C28 1.290(9) . ?
N4 C27 1.353(10) . ?
N4 Cd2 2.234(6) 2_656 ?
N5 C29 1.324(9) . ?
N5 C31 1.354(9) . ?
N5 C24 1.426(8) . ?
N6 C29 1.314(8) . ?
N6 C30 1.383(9) . ?
N6 Cd1 2.256(5) 4_576 ?
C1 C6 1.380(8) . ?
C1 C2 1.386(8) . ?
C1 C13 1.501(8) . ?
C2 C3 1.383(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.411(8) . ?
C3 C14 1.492(10) . ?
C4 C5 1.371(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(8) . ?
C5 C7 1.508(8) . ?
C6 H6 0.9300 . ?
C7 C12 1.388(8) . ?
C7 C8 1.399(9) . ?
C8 C9 1.394(9) . ?
C8 C15 1.510(9) . ?
C9 C10 1.372(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(8) . ?
C11 C16 1.508(8) . ?
C12 H12 0.9300 . ?
C16 Cd1 2.749(6) 1_455 ?
C17 H17 0.9300 . ?
C18 C19 1.338(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.367(9) . ?
C20 C25 1.387(9) . ?
C21 C22 1.396(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(9) . ?
C23 C24 1.392(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.356(11) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.322(11) . ?
C30 H30 0.9300 . ?
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













































































































































































N1 Cd1 N6 93.0(2) . 4_575 ?
N1 Cd1 O2 94.24(19) . . ?
N6 Cd1 O2 147.25(18) 4_575 . ?
N1 Cd1 O8 139.59(18) . 1_655 ?
N6 Cd1 O8 88.6(2) 4_575 1_655 ?
O2 Cd1 O8 105.89(19) . 1_655 ?
N1 Cd1 O1 105.6(2) . . ?
N6 Cd1 O1 92.42(18) 4_575 . ?
O2 Cd1 O1 54.89(16) . . ?
O8 Cd1 O1 114.7(2) 1_655 . ?
N1 Cd1 O7 88.64(18) . 1_655 ?
N6 Cd1 O7 109.62(18) 4_575 1_655 ?
O2 Cd1 O7 102.46(17) . 1_655 ?
O8 Cd1 O7 53.33(17) 1_655 1_655 ?
O1 Cd1 O7 153.27(19) . 1_655 ?
N1 Cd1 C13 100.5(2) . . ?
N6 Cd1 C13 119.3(2) 4_575 . ?
O2 Cd1 C13 27.94(18) . . ?
O8 Cd1 C13 113.74(19) 1_655 . ?
O1 Cd1 C13 26.97(17) . . ?
O7 Cd1 C13 129.4(2) 1_655 . ?
N1 Cd1 C16 113.6(2) . 1_655 ?
N6 Cd1 C16 97.31(19) 4_575 1_655 ?
O2 Cd1 C16 108.83(18) . 1_655 ?
O8 Cd1 C16 26.74(18) 1_655 1_655 ?
O1 Cd1 C16 138.9(2) . 1_655 ?
O7 Cd1 C16 26.89(17) 1_655 1_655 ?
C13 Cd1 C16 128.2(2) . 1_655 ?
O6 Cd2 N4 114.0(2) 4_566 2_646 ?
O6 Cd2 O4 87.6(2) 4_566 . ?
N4 Cd2 O4 156.7(2) 2_646 . ?
O6 Cd2 O9 105.8(3) 4_566 . ?
N4 Cd2 O9 92.3(3) 2_646 . ?
O4 Cd2 O9 89.6(3) . . ?
O6 Cd2 O3 140.7(2) 4_566 . ?
N4 Cd2 O3 104.1(2) 2_646 . ?
O4 Cd2 O3 53.29(19) . . ?
O9 Cd2 O3 80.7(2) . . ?
O6 Cd2 C14 114.6(2) 4_566 . ?
N4 Cd2 C14 130.5(2) 2_646 . ?
O4 Cd2 C14 27.0(2) . . ?
O9 Cd2 C14 83.2(3) . . ?
O3 Cd2 C14 26.37(18) . . ?
C13 O1 Cd1 88.6(4) . . ?
C13 O2 Cd1 96.0(4) . . ?
C14 O3 Cd2 88.5(4) . . ?
C14 O4 Cd2 97.5(5) . . ?
C15 O6 Cd2 115.0(6) . 4_565 ?
C16 O7 Cd1 86.3(4) . 1_455 ?
C16 O8 Cd1 98.0(4) . 1_455 ?
Cd2 O9 H1W 96.7 . . ?
Cd2 O9 H2W 93.6 . . ?
H1W O9 H2W 137.1 . . ?
C17 N1 C18 106.2(6) . . ?
C17 N1 Cd1 125.2(5) . . ?
C18 N1 Cd1 128.1(4) . . ?
C17 N2 C19 108.2(6) . . ?
C17 N2 C20 125.2(5) . . ?
C19 N2 C20 126.6(6) . . ?
C28 N3 C26 104.6(6) . . ?
C28 N3 C22 128.9(6) . . ?
C26 N3 C22 126.4(6) . . ?
C28 N4 C27 104.0(6) . . ?
C28 N4 Cd2 131.5(5) . 2_656 ?
C27 N4 Cd2 124.2(5) . 2_656 ?
C29 N5 C31 106.7(6) . . ?
C29 N5 C24 127.1(6) . . ?
C31 N5 C24 126.1(6) . . ?
C29 N6 C30 103.6(6) . . ?
C29 N6 Cd1 125.5(5) . 4_576 ?
C30 N6 Cd1 130.9(5) . 4_576 ?
C6 C1 C2 119.1(5) . . ?
C6 C1 C13 120.9(6) . . ?
C2 C1 C13 120.0(5) . . ?
C3 C2 C1 121.1(6) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 117.9(6) . . ?
C2 C3 C14 120.9(6) . . ?
C4 C3 C14 121.0(6) . . ?
C5 C4 C3 121.8(6) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 118.4(6) . . ?
C4 C5 C7 121.3(5) . . ?
C6 C5 C7 120.2(5) . . ?
C1 C6 C5 121.7(6) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C12 C7 C8 119.4(6) . . ?
C12 C7 C5 121.0(5) . . ?
C8 C7 C5 119.6(5) . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 C15 116.4(6) . . ?
C7 C8 C15 124.0(6) . . ?
C10 C9 C8 120.3(6) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.8(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 119.5(6) . . ?
C10 C11 C16 118.1(6) . . ?
C12 C11 C16 122.4(6) . . ?
C7 C12 C11 120.4(6) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O1 C13 O2 120.4(6) . . ?
O1 C13 C1 122.4(6) . . ?
O2 C13 C1 117.2(6) . . ?
O1 C13 Cd1 64.4(3) . . ?
O2 C13 Cd1 56.1(3) . . ?
C1 C13 Cd1 172.9(5) . . ?
O3 C14 O4 120.4(7) . . ?
O3 C14 C3 121.5(7) . . ?
O4 C14 C3 117.9(7) . . ?
O3 C14 Cd2 65.1(4) . . ?
O4 C14 Cd2 55.5(4) . . ?
C3 C14 Cd2 173.3(5) . . ?
O6 C15 O5 124.9(7) . . ?
O6 C15 C8 117.3(8) . . ?
O5 C15 C8 117.8(7) . . ?
O7 C16 O8 121.0(6) . . ?
O7 C16 C11 120.3(6) . . ?
O8 C16 C11 118.7(6) . . ?
O7 C16 Cd1 66.8(3) . 1_455 ?
O8 C16 Cd1 55.2(3) . 1_455 ?
C11 C16 Cd1 167.7(5) . 1_455 ?
N1 C17 N2 110.1(6) . . ?
N1 C17 H17 124.9 . . ?
N2 C17 H17 124.9 . . ?
C19 C18 N1 110.4(6) . . ?
C19 C18 H18 124.8 . . ?
N1 C18 H18 124.8 . . ?
C18 C19 N2 105.0(7) . . ?
C18 C19 H19 127.5 . . ?
N2 C19 H19 127.5 . . ?
C21 C20 C25 123.3(6) . . ?
C21 C20 N2 117.6(6) . . ?
C25 C20 N2 119.1(6) . . ?
C20 C21 C22 117.2(6) . . ?
C20 C21 H21 121.4 . . ?
C22 C21 H21 121.4 . . ?
C23 C22 C21 121.8(6) . . ?
C23 C22 N3 119.7(6) . . ?
C21 C22 N3 118.5(6) . . ?
C22 C23 C24 118.1(6) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 121.8(6) . . ?
C25 C24 N5 119.3(6) . . ?
C23 C24 N5 118.8(6) . . ?
C24 C25 C20 117.7(6) . . ?
C24 C25 H25 121.1 . . ?
C20 C25 H25 121.1 . . ?
C27 C26 N3 106.6(8) . . ?
C27 C26 H26 126.7 . . ?
N3 C26 H26 126.7 . . ?
N4 C27 C26 109.8(7) . . ?
N4 C27 H27 125.1 . . ?
C26 C27 H27 125.1 . . ?
N4 C28 N3 114.9(7) . . ?
N4 C28 H28 122.5 . . ?
N3 C28 H28 122.5 . . ?
N6 C29 N5 112.6(6) . . ?
N6 C29 H29 123.7 . . ?
N5 C29 H29 123.7 . . ?
C31 C30 N6 110.2(7) . . ?
C31 C30 H30 124.9 . . ?
N6 C30 H30 124.9 . . ?
C30 C31 N5 107.0(7) . . ?
C30 C31 H31 126.5 . . ?
N5 C31 H31 126.5 . . ?



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






















































































































































































N1 Cd1 O1 C13 -82.4(5) . . . . ?
N6 Cd1 O1 C13 -176.2(5) 4_575 . . . ?
O2 Cd1 O1 C13 1.7(4) . . . . ?
O8 Cd1 O1 C13 94.3(5) 1_655 . . . ?
O7 Cd1 O1 C13 37.6(7) 1_655 . . . ?
C16 Cd1 O1 C13 79.8(5) 1_655 . . . ?
N1 Cd1 O2 C13 104.5(4) . . . . ?
N6 Cd1 O2 C13 2.3(7) 4_575 . . . ?
O8 Cd1 O2 C13 -110.9(4) 1_655 . . . ?
O1 Cd1 O2 C13 -1.6(4) . . . . ?
O7 Cd1 O2 C13 -165.9(4) 1_655 . . . ?
C16 Cd1 O2 C13 -138.8(4) 1_655 . . . ?
O6 Cd2 O3 C14 10.2(8) 4_566 . . . ?
N4 Cd2 O3 C14 176.5(6) 2_646 . . . ?
O4 Cd2 O3 C14 3.1(6) . . . . ?
O9 Cd2 O3 C14 -93.5(6) . . . . ?
O6 Cd2 O4 C14 -178.5(7) 4_566 . . . ?
N4 Cd2 O4 C14 -19.3(13) 2_646 . . . ?
O9 Cd2 O4 C14 75.6(7) . . . . ?
O3 Cd2 O4 C14 -3.0(6) . . . . ?
N6 Cd1 N1 C17 -140.1(5) 4_575 . . . ?
O2 Cd1 N1 C17 71.9(5) . . . . ?
O8 Cd1 N1 C17 -48.8(6) 1_655 . . . ?
O1 Cd1 N1 C17 126.6(5) . . . . ?
O7 Cd1 N1 C17 -30.5(5) 1_655 . . . ?
C13 Cd1 N1 C17 99.3(5) . . . . ?
C16 Cd1 N1 C17 -40.8(6) 1_655 . . . ?
N6 Cd1 N1 C18 49.1(5) 4_575 . . . ?
O2 Cd1 N1 C18 -98.9(5) . . . . ?
O8 Cd1 N1 C18 140.4(5) 1_655 . . . ?
O1 Cd1 N1 C18 -44.2(5) . . . . ?
O7 Cd1 N1 C18 158.7(5) 1_655 . . . ?
C13 Cd1 N1 C18 -71.4(5) . . . . ?
C16 Cd1 N1 C18 148.4(5) 1_655 . . . ?
C6 C1 C2 C3 0.9(11) . . . . ?
C13 C1 C2 C3 -178.0(7) . . . . ?
C1 C2 C3 C4 -1.5(12) . . . . ?
C1 C2 C3 C14 174.0(8) . . . . ?
C2 C3 C4 C5 2.3(12) . . . . ?
C14 C3 C4 C5 -173.2(8) . . . . ?
C3 C4 C5 C6 -2.4(11) . . . . ?
C3 C4 C5 C7 174.7(7) . . . . ?
C2 C1 C6 C5 -1.0(10) . . . . ?
C13 C1 C6 C5 177.9(6) . . . . ?
C4 C5 C6 C1 1.7(10) . . . . ?
C7 C5 C6 C1 -175.4(6) . . . . ?
C4 C5 C7 C12 57.0(9) . . . . ?
C6 C5 C7 C12 -125.9(7) . . . . ?
C4 C5 C7 C8 -123.5(8) . . . . ?
C6 C5 C7 C8 53.6(9) . . . . ?
C12 C7 C8 C9 1.2(11) . . . . ?
C5 C7 C8 C9 -178.4(7) . . . . ?
C12 C7 C8 C15 -176.6(7) . . . . ?
C5 C7 C8 C15 3.9(11) . . . . ?
C7 C8 C9 C10 -1.7(12) . . . . ?
C15 C8 C9 C10 176.2(8) . . . . ?
C8 C9 C10 C11 0.9(12) . . . . ?
C9 C10 C11 C12 0.3(11) . . . . ?
C9 C10 C11 C16 177.9(7) . . . . ?
C8 C7 C12 C11 0.1(10) . . . . ?
C5 C7 C12 C11 179.6(6) . . . . ?
C10 C11 C12 C7 -0.8(10) . . . . ?
C16 C11 C12 C7 -178.3(6) . . . . ?
Cd1 O1 C13 O2 -2.8(7) . . . . ?
Cd1 O1 C13 C1 177.6(6) . . . . ?
Cd1 O2 C13 O1 3.1(8) . . . . ?
Cd1 O2 C13 C1 -177.3(5) . . . . ?
C6 C1 C13 O1 5.6(11) . . . . ?
C2 C1 C13 O1 -175.5(8) . . . . ?
C6 C1 C13 O2 -174.0(7) . . . . ?
C2 C1 C13 O2 4.9(10) . . . . ?
C6 C1 C13 Cd1 168(4) . . . . ?
C2 C1 C13 Cd1 -13(5) . . . . ?
N1 Cd1 C13 O1 103.8(5) . . . . ?
N6 Cd1 C13 O1 4.4(6) 4_575 . . . ?
O2 Cd1 C13 O1 -177.1(8) . . . . ?
O8 Cd1 C13 O1 -98.1(5) 1_655 . . . ?
O7 Cd1 C13 O1 -159.2(4) 1_655 . . . ?
C16 Cd1 C13 O1 -124.5(5) 1_655 . . . ?
N1 Cd1 C13 O2 -79.1(4) . . . . ?
N6 Cd1 C13 O2 -178.5(4) 4_575 . . . ?
O8 Cd1 C13 O2 79.0(5) 1_655 . . . ?
O1 Cd1 C13 O2 177.1(8) . . . . ?
O7 Cd1 C13 O2 17.9(5) 1_655 . . . ?
C16 Cd1 C13 O2 52.5(5) 1_655 . . . ?
N1 Cd1 C13 C1 -59(4) . . . . ?
N6 Cd1 C13 C1 -159(4) 4_575 . . . ?
O2 Cd1 C13 C1 20(4) . . . . ?
O8 Cd1 C13 C1 99(4) 1_655 . . . ?
O1 Cd1 C13 C1 -163(4) . . . . ?
O7 Cd1 C13 C1 38(4) 1_655 . . . ?
C16 Cd1 C13 C1 72(4) 1_655 . . . ?
Cd2 O3 C14 O4 -5.2(10) . . . . ?
Cd2 O3 C14 C3 180.0(8) . . . . ?
Cd2 O4 C14 O3 5.7(11) . . . . ?
Cd2 O4 C14 C3 -179.3(7) . . . . ?
C2 C3 C14 O3 8.1(14) . . . . ?
C4 C3 C14 O3 -176.5(8) . . . . ?
C2 C3 C14 O4 -166.8(9) . . . . ?
C4 C3 C14 O4 8.6(13) . . . . ?
C2 C3 C14 Cd2 -172(5) . . . . ?
C4 C3 C14 Cd2 3(6) . . . . ?
O6 Cd2 C14 O3 -172.9(6) 4_566 . . . ?
N4 Cd2 C14 O3 -4.4(7) 2_646 . . . ?
O4 Cd2 C14 O3 -174.5(11) . . . . ?
O9 Cd2 C14 O3 82.7(6) . . . . ?
O6 Cd2 C14 O4 1.6(8) 4_566 . . . ?
N4 Cd2 C14 O4 170.1(7) 2_646 . . . ?
O9 Cd2 C14 O4 -102.7(7) . . . . ?
O3 Cd2 C14 O4 174.5(11) . . . . ?
O6 Cd2 C14 C3 7(6) 4_566 . . . ?
N4 Cd2 C14 C3 176(5) 2_646 . . . ?
O4 Cd2 C14 C3 5(5) . . . . ?
O9 Cd2 C14 C3 -97(6) . . . . ?
O3 Cd2 C14 C3 180(100) . . . . ?
Cd2 O6 C15 O5 0.0(12) 4_565 . . . ?
Cd2 O6 C15 C8 179.9(5) 4_565 . . . ?
C9 C8 C15 O6 58.2(11) . . . . ?
C7 C8 C15 O6 -124.0(9) . . . . ?
C9 C8 C15 O5 -122.0(8) . . . . ?
C7 C8 C15 O5 55.9(11) . . . . ?
Cd1 O7 C16 O8 -11.2(7) 1_455 . . . ?
Cd1 O7 C16 C11 168.8(6) 1_455 . . . ?
Cd1 O8 C16 O7 12.5(7) 1_455 . . . ?
Cd1 O8 C16 C11 -167.4(5) 1_455 . . . ?
C10 C11 C16 O7 -169.8(7) . . . . ?
C12 C11 C16 O7 7.7(10) . . . . ?
C10 C11 C16 O8 10.1(10) . . . . ?
C12 C11 C16 O8 -172.3(6) . . . . ?
C10 C11 C16 Cd1 -47(3) . . . 1_455 ?
C12 C11 C16 Cd1 130(2) . . . 1_455 ?
C18 N1 C17 N2 -0.2(7) . . . . ?
Cd1 N1 C17 N2 -172.7(4) . . . . ?
C19 N2 C17 N1 -0.5(8) . . . . ?
C20 N2 C17 N1 178.7(6) . . . . ?
C17 N1 C18 C19 0.9(8) . . . . ?
Cd1 N1 C18 C19 173.1(4) . . . . ?
N1 C18 C19 N2 -1.2(8) . . . . ?
C17 N2 C19 C18 1.0(7) . . . . ?
C20 N2 C19 C18 -178.1(6) . . . . ?
C17 N2 C20 C21 43.4(9) . . . . ?
C19 N2 C20 C21 -137.5(7) . . . . ?
C17 N2 C20 C25 -134.6(7) . . . . ?
C19 N2 C20 C25 44.4(10) . . . . ?
C25 C20 C21 C22 0.3(11) . . . . ?
N2 C20 C21 C22 -177.6(6) . . . . ?
C20 C21 C22 C23 0.3(11) . . . . ?
C20 C21 C22 N3 -179.6(6) . . . . ?
C28 N3 C22 C23 18.3(13) . . . . ?
C26 N3 C22 C23 -158.1(9) . . . . ?
C28 N3 C22 C21 -161.8(9) . . . . ?
C26 N3 C22 C21 21.7(12) . . . . ?
C21 C22 C23 C24 -0.7(11) . . . . ?
N3 C22 C23 C24 179.2(7) . . . . ?
C22 C23 C24 C25 0.4(11) . . . . ?
C22 C23 C24 N5 178.4(7) . . . . ?
C29 N5 C24 C25 152.9(8) . . . . ?
C31 N5 C24 C25 -21.5(12) . . . . ?
C29 N5 C24 C23 -25.1(11) . . . . ?
C31 N5 C24 C23 160.5(9) . . . . ?
C23 C24 C25 C20 0.2(11) . . . . ?
N5 C24 C25 C20 -177.8(6) . . . . ?
C21 C20 C25 C24 -0.6(11) . . . . ?
N2 C20 C25 C24 177.4(6) . . . . ?
C28 N3 C26 C27 2.5(12) . . . . ?
C22 N3 C26 C27 179.6(9) . . . . ?
C28 N4 C27 C26 0.0(13) . . . . ?
Cd2 N4 C27 C26 174.2(7) 2_656 . . . ?
N3 C26 C27 N4 -1.6(14) . . . . ?
C27 N4 C28 N3 1.8(13) . . . . ?
Cd2 N4 C28 N3 -171.9(6) 2_656 . . . ?
C26 N3 C28 N4 -2.8(12) . . . . ?
C22 N3 C28 N4 -179.8(8) . . . . ?
C30 N6 C29 N5 1.4(10) . . . . ?
Cd1 N6 C29 N5 -176.4(5) 4_576 . . . ?
C31 N5 C29 N6 -1.5(10) . . . . ?
C24 N5 C29 N6 -176.8(7) . . . . ?
C29 N6 C30 C31 -0.8(11) . . . . ?
Cd1 N6 C30 C31 176.8(7) 4_576 . . . ?
N6 C30 C31 N5 -0.1(13) . . . . ?
C29 N5 C31 C30 0.9(11) . . . . ?
C24 N5 C31 C30 176.3(8) . . . . ?



loop_

_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A

O9 H2W O1 0.85 2.22 2.850(8) 131.2 3_566



_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         2.253

_refine_diff_density_min         -2.044

_refine_diff_density_rms         0.112

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.021 0.026 0.449 1657 504 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 978920'
