# 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_exp_2055
#TrackingRef 'exp_2055.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H8 Cd2 Cl0 K N5 O10'
_chemical_formula_weight         634.12

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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                   10.9578(3)
_cell_length_b                   16.3093(5)
_cell_length_c                   9.2414(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.956(3)
_cell_angle_gamma                90.00
_cell_volume                     1635.67(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    324
_cell_measurement_theta_min      1.30
_cell_measurement_theta_max      26.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    2.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_T_max  0.7203
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_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            3486
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         27.00
_reflns_number_total             1778
_reflns_number_gt                1470
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0081P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1778
_refine_ls_number_parameters     142
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0623
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.043
_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 0.21731(3) 0.395688(18) 0.10147(3) 0.01229(11) Uani 1 1 d . . .
K1 K 0.0000 0.54714(9) 0.2500 0.0327(4) Uani 1 2 d S . .
O2 O 0.0082(3) 0.39568(17) 0.0322(3) 0.0184(7) Uani 1 1 d . . .
O1 O 0.0850(3) 0.27794(17) 0.1217(3) 0.0165(7) Uani 1 1 d . . .
N3 N 0.4452(3) 0.2787(2) 0.2149(4) 0.0147(8) Uani 1 1 d . . .
N2 N 0.4062(3) 0.3572(2) 0.1907(4) 0.0145(8) Uani 1 1 d . . .
C1 C -0.0042(4) 0.3210(3) 0.0684(4) 0.0129(10) Uani 1 1 d . . .
C6 C 0.5000 0.4044(4) 0.2500 0.0166(14) Uani 1 2 d S . .
N1 N 0.5000 0.4878(3) 0.2500 0.0355(17) Uani 1 2 d SD . .
C4 C -0.2370(4) 0.3348(2) 0.0155(4) 0.0106(9) Uani 1 1 d . . .
C3 C -0.1472(4) 0.2006(2) 0.0234(4) 0.0118(9) Uani 1 1 d . . .
H3 H -0.0783 0.1669 0.0402 0.014 Uiso 1 1 calc R . .
C2 C -0.1321(4) 0.2843(2) 0.0376(4) 0.0104(9) Uani 1 1 d . . .
C5 C -0.2291(4) 0.4268(3) 0.0376(5) 0.0140(10) Uani 1 1 d . . .
O3 O -0.2019(3) 0.45416(17) 0.1649(3) 0.0168(7) Uani 1 1 d . . .
O4 O -0.2548(3) 0.47022(17) -0.0764(3) 0.0173(7) Uani 1 1 d . . .
O1W O 0.2347(5) 0.3516(3) -0.1325(4) 0.0607(14) Uani 1 1 d D . .
H1C H 0.430(3) 0.513(3) 0.212(7) 0.091 Uiso 1 1 d D . .
H1B H 0.298(3) 0.378(4) -0.150(7) 0.091 Uiso 1 1 d D . .
H1A H 0.175(4) 0.360(4) -0.200(6) 0.091 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.210(4) . ?
Cd1 O4 2.243(3) 5_565 ?
Cd1 O2 2.292(3) . ?
Cd1 O1W 2.312(4) . ?
Cd1 O3 2.387(3) 2 ?
Cd1 O1 2.429(3) . ?
Cd1 C1 2.695(4) . ?
Cd1 K1 3.8159(10) . ?
Cd1 K1 3.8663(5) 5_565 ?
K1 O3 2.708(3) . ?
K1 O3 2.708(3) 2 ?
K1 O2 2.759(3) 6_566 ?
K1 O2 2.759(3) 5_565 ?
K1 O1W 3.123(6) 6_566 ?
K1 O1W 3.123(6) 5_565 ?
K1 O2 3.196(3) . ?
K1 O2 3.196(3) 2 ?
K1 O4 3.419(3) 6_566 ?
K1 O4 3.419(3) 5_565 ?
K1 Cd1 3.8159(10) 2 ?
O2 C1 1.275(5) . ?
O2 K1 2.759(3) 5_565 ?
O1 C1 1.248(5) . ?
N3 N3 1.283(7) 2_655 ?
N3 N2 1.360(5) . ?
N2 C6 1.339(5) . ?
C1 C2 1.514(6) . ?
C6 N2 1.339(5) 2_655 ?
C6 N1 1.360(8) . ?
N1 H1C 0.900(10) . ?
C4 C3 1.396(6) 7_455 ?
C4 C2 1.406(6) . ?
C4 C5 1.515(6) . ?
C3 C2 1.379(5) . ?
C3 C4 1.396(6) 7_455 ?
C3 H3 0.9300 . ?
C5 O3 1.256(5) . ?
C5 O4 1.268(5) . ?
O3 Cd1 2.387(3) 2 ?
O4 Cd1 2.243(3) 5_565 ?
O4 K1 3.419(3) 5_565 ?
O1W K1 3.123(6) 5_565 ?
O1W H1B 0.857(10) . ?
O1W H1A 0.853(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 O4 98.05(12) . 5_565 ?
N2 Cd1 O2 162.26(11) . . ?
O4 Cd1 O2 99.29(11) 5_565 . ?
N2 Cd1 O1W 93.81(17) . . ?
O4 Cd1 O1W 99.61(14) 5_565 . ?
O2 Cd1 O1W 87.00(16) . . ?
N2 Cd1 O3 87.46(12) . 2 ?
O4 Cd1 O3 74.98(10) 5_565 2 ?
O2 Cd1 O3 93.41(11) . 2 ?
O1W Cd1 O3 174.57(14) . 2 ?
N2 Cd1 O1 106.55(11) . . ?
O4 Cd1 O1 153.96(11) 5_565 . ?
O2 Cd1 O1 55.75(10) . . ?
O1W Cd1 O1 87.32(15) . . ?
O3 Cd1 O1 97.39(10) 2 . ?
N2 Cd1 C1 134.11(13) . . ?
O4 Cd1 C1 127.15(13) 5_565 . ?
O2 Cd1 C1 28.18(11) . . ?
O1W Cd1 C1 86.72(17) . . ?
O3 Cd1 C1 96.20(11) 2 . ?
O1 Cd1 C1 27.57(11) . . ?
N2 Cd1 K1 130.41(9) . . ?
O4 Cd1 K1 62.50(9) 5_565 . ?
O2 Cd1 K1 56.70(7) . . ?
O1W Cd1 K1 132.41(13) . . ?
O3 Cd1 K1 44.79(7) 2 . ?
O1 Cd1 K1 94.31(7) . . ?
C1 Cd1 K1 74.72(9) . . ?
N2 Cd1 K1 144.90(9) . 5_565 ?
O4 Cd1 K1 77.19(8) 5_565 5_565 ?
O2 Cd1 K1 44.75(8) . 5_565 ?
O1W Cd1 K1 53.87(14) . 5_565 ?
O3 Cd1 K1 123.43(7) 2 5_565 ?
O1 Cd1 K1 87.16(7) . 5_565 ?
C1 Cd1 K1 64.75(9) . 5_565 ?
K1 Cd1 K1 78.676(13) . 5_565 ?
O3 K1 O3 111.88(14) . 2 ?
O3 K1 O2 112.47(9) . 6_566 ?
O3 K1 O2 89.79(8) 2 6_566 ?
O3 K1 O2 89.79(8) . 5_565 ?
O3 K1 O2 112.47(9) 2 5_565 ?
O2 K1 O2 140.50(14) 6_566 5_565 ?
O3 K1 O1W 176.29(10) . 6_566 ?
O3 K1 O1W 66.09(11) 2 6_566 ?
O2 K1 O1W 64.86(10) 6_566 6_566 ?
O2 K1 O1W 93.86(10) 5_565 6_566 ?
O3 K1 O1W 66.09(11) . 5_565 ?
O3 K1 O1W 176.29(10) 2 5_565 ?
O2 K1 O1W 93.86(10) 6_566 5_565 ?
O2 K1 O1W 64.86(10) 5_565 5_565 ?
O1W K1 O1W 116.1(2) 6_566 5_565 ?
O3 K1 O2 58.49(9) . . ?
O3 K1 O2 69.93(9) 2 . ?
O2 K1 O2 148.92(9) 6_566 . ?
O2 K1 O2 70.49(9) 5_565 . ?
O1W K1 O2 122.29(11) 6_566 . ?
O1W K1 O2 106.48(10) 5_565 . ?
O3 K1 O2 69.93(9) . 2 ?
O3 K1 O2 58.49(9) 2 2 ?
O2 K1 O2 70.49(9) 6_566 2 ?
O2 K1 O2 148.92(9) 5_565 2 ?
O1W K1 O2 106.48(10) 6_566 2 ?
O1W K1 O2 122.29(11) 5_565 2 ?
O2 K1 O2 78.75(11) . 2 ?
O3 K1 O4 53.30(8) . 6_566 ?
O3 K1 O4 120.32(9) 2 6_566 ?
O2 K1 O4 60.42(8) 6_566 6_566 ?
O2 K1 O4 123.34(8) 5_565 6_566 ?
O1W K1 O4 124.58(10) 6_566 6_566 ?
O1W K1 O4 61.32(10) 5_565 6_566 ?
O2 K1 O4 109.12(8) . 6_566 ?
O2 K1 O4 62.89(7) 2 6_566 ?
O3 K1 O4 120.32(9) . 5_565 ?
O3 K1 O4 53.30(8) 2 5_565 ?
O2 K1 O4 123.34(8) 6_566 5_565 ?
O2 K1 O4 60.42(8) 5_565 5_565 ?
O1W K1 O4 61.32(10) 6_566 5_565 ?
O1W K1 O4 124.58(10) 5_565 5_565 ?
O2 K1 O4 62.89(7) . 5_565 ?
O2 K1 O4 109.12(8) 2 5_565 ?
O4 K1 O4 170.50(11) 6_566 5_565 ?
O3 K1 Cd1 38.41(6) . 2 ?
O3 K1 Cd1 93.35(7) 2 2 ?
O2 K1 Cd1 79.58(7) 6_566 2 ?
O2 K1 Cd1 128.20(6) 5_565 2 ?
O1W K1 Cd1 137.94(7) 6_566 2 ?
O1W K1 Cd1 86.70(9) 5_565 2 ?
O2 K1 Cd1 78.44(6) . 2 ?
O2 K1 Cd1 36.83(6) 2 2 ?
O4 K1 Cd1 35.59(5) 6_566 2 ?
O4 K1 Cd1 134.91(6) 5_565 2 ?
O3 K1 Cd1 93.35(7) . . ?
O3 K1 Cd1 38.41(6) 2 . ?
O2 K1 Cd1 128.20(6) 6_566 . ?
O2 K1 Cd1 79.58(7) 5_565 . ?
O1W K1 Cd1 86.70(9) 6_566 . ?
O1W K1 Cd1 137.94(7) 5_565 . ?
O2 K1 Cd1 36.83(6) . . ?
O2 K1 Cd1 78.44(6) 2 . ?
O4 K1 Cd1 134.91(6) 6_566 . ?
O4 K1 Cd1 35.59(5) 5_565 . ?
Cd1 K1 Cd1 99.32(4) 2 . ?
C1 O2 Cd1 93.7(3) . . ?
C1 O2 K1 125.4(3) . 5_565 ?
Cd1 O2 K1 99.47(11) . 5_565 ?
C1 O2 K1 124.1(3) . . ?
Cd1 O2 K1 86.46(9) . . ?
K1 O2 K1 109.51(9) 5_565 . ?
C1 O1 Cd1 88.2(3) . . ?
N3 N3 N2 109.5(2) 2_655 . ?
C6 N2 N3 105.5(4) . . ?
C6 N2 Cd1 128.0(3) . . ?
N3 N2 Cd1 125.9(3) . . ?
O1 C1 O2 122.3(4) . . ?
O1 C1 C2 120.4(4) . . ?
O2 C1 C2 117.2(4) . . ?
O1 C1 Cd1 64.3(2) . . ?
O2 C1 Cd1 58.1(2) . . ?
C2 C1 Cd1 174.6(3) . . ?
N2 C6 N2 109.9(5) . 2_655 ?
N2 C6 N1 125.1(3) . . ?
N2 C6 N1 125.1(3) 2_655 . ?
C6 N1 H1C 117(4) . . ?
C3 C4 C2 119.4(4) 7_455 . ?
C3 C4 C5 118.5(4) 7_455 . ?
C2 C4 C5 122.0(4) . . ?
C2 C3 C4 121.9(4) . 7_455 ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 7_455 . ?
C3 C2 C4 118.7(4) . . ?
C3 C2 C1 120.3(4) . . ?
C4 C2 C1 120.9(4) . . ?
O3 C5 O4 125.2(4) . . ?
O3 C5 C4 118.7(4) . . ?
O4 C5 C4 116.1(4) . . ?
C5 O3 Cd1 131.9(3) . 2 ?
C5 O3 K1 123.4(3) . . ?
Cd1 O3 K1 96.80(10) 2 . ?
C5 O4 Cd1 127.4(3) . 5_565 ?
C5 O4 K1 104.0(3) . 5_565 ?
Cd1 O4 K1 81.91(9) 5_565 5_565 ?
Cd1 O1W K1 89.41(16) . 5_565 ?
Cd1 O1W H1B 101(5) . . ?
K1 O1W H1B 108(5) 5_565 . ?
Cd1 O1W H1A 119(5) . . ?
K1 O1W H1A 31(5) 5_565 . ?
H1B O1W H1A 109.2(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cd1 K1 O3 -141.72(13) . . . . ?
O4 Cd1 K1 O3 141.91(10) 5_565 . . . ?
O2 Cd1 K1 O3 17.89(11) . . . . ?
O1W Cd1 K1 O3 64.66(19) . . . . ?
O3 Cd1 K1 O3 -121.80(13) 2 . . . ?
O1 Cd1 K1 O3 -25.65(9) . . . . ?
C1 Cd1 K1 O3 -6.08(11) . . . . ?
K1 Cd1 K1 O3 60.58(6) 5_565 . . . ?
N2 Cd1 K1 O3 -19.92(16) . . . 2 ?
O4 Cd1 K1 O3 -96.29(13) 5_565 . . 2 ?
O2 Cd1 K1 O3 139.69(14) . . . 2 ?
O1W Cd1 K1 O3 -173.5(2) . . . 2 ?
O1 Cd1 K1 O3 96.14(12) . . . 2 ?
C1 Cd1 K1 O3 115.72(14) . . . 2 ?
K1 Cd1 K1 O3 -177.63(11) 5_565 . . 2 ?
N2 Cd1 K1 O2 -19.49(16) . . . 6_566 ?
O4 Cd1 K1 O2 -95.86(12) 5_565 . . 6_566 ?
O2 Cd1 K1 O2 140.11(13) . . . 6_566 ?
O1W Cd1 K1 O2 -173.1(2) . . . 6_566 ?
O3 Cd1 K1 O2 0.43(13) 2 . . 6_566 ?
O1 Cd1 K1 O2 96.57(12) . . . 6_566 ?
C1 Cd1 K1 O2 116.15(13) . . . 6_566 ?
K1 Cd1 K1 O2 -177.20(11) 5_565 . . 6_566 ?
N2 Cd1 K1 O2 129.11(13) . . . 5_565 ?
O4 Cd1 K1 O2 52.74(10) 5_565 . . 5_565 ?
O2 Cd1 K1 O2 -71.28(12) . . . 5_565 ?
O1W Cd1 K1 O2 -24.51(19) . . . 5_565 ?
O3 Cd1 K1 O2 149.03(12) 2 . . 5_565 ?
O1 Cd1 K1 O2 -114.82(10) . . . 5_565 ?
C1 Cd1 K1 O2 -95.25(11) . . . 5_565 ?
K1 Cd1 K1 O2 -28.59(6) 5_565 . . 5_565 ?
N2 Cd1 K1 O1W 34.57(15) . . . 6_566 ?
O4 Cd1 K1 O1W -41.80(11) 5_565 . . 6_566 ?
O2 Cd1 K1 O1W -165.82(12) . . . 6_566 ?
O1W Cd1 K1 O1W -119.05(17) . . . 6_566 ?
O3 Cd1 K1 O1W 54.49(13) 2 . . 6_566 ?
O1 Cd1 K1 O1W 150.64(10) . . . 6_566 ?
C1 Cd1 K1 O1W 170.21(12) . . . 6_566 ?
K1 Cd1 K1 O1W -123.13(8) 5_565 . . 6_566 ?
N2 Cd1 K1 O1W 161.04(19) . . . 5_565 ?
O4 Cd1 K1 O1W 84.67(18) 5_565 . . 5_565 ?
O2 Cd1 K1 O1W -39.35(17) . . . 5_565 ?
O1W Cd1 K1 O1W 7.4(3) . . . 5_565 ?
O3 Cd1 K1 O1W -179.04(19) 2 . . 5_565 ?
O1 Cd1 K1 O1W -82.90(17) . . . 5_565 ?
C1 Cd1 K1 O1W -63.32(18) . . . 5_565 ?
K1 Cd1 K1 O1W 3.33(15) 5_565 . . 5_565 ?
N2 Cd1 K1 O2 -159.61(15) . . . . ?
O4 Cd1 K1 O2 124.02(12) 5_565 . . . ?
O1W Cd1 K1 O2 46.8(2) . . . . ?
O3 Cd1 K1 O2 -139.69(14) 2 . . . ?
O1 Cd1 K1 O2 -43.54(11) . . . . ?
C1 Cd1 K1 O2 -23.97(12) . . . . ?
K1 Cd1 K1 O2 42.69(9) 5_565 . . . ?
N2 Cd1 K1 O2 -73.00(14) . . . 2 ?
O4 Cd1 K1 O2 -149.36(10) 5_565 . . 2 ?
O2 Cd1 K1 O2 86.61(13) . . . 2 ?
O1W Cd1 K1 O2 133.38(19) . . . 2 ?
O3 Cd1 K1 O2 -53.08(12) 2 . . 2 ?
O1 Cd1 K1 O2 43.07(9) . . . 2 ?
C1 Cd1 K1 O2 62.64(11) . . . 2 ?
K1 Cd1 K1 O2 129.30(6) 5_565 . . 2 ?
N2 Cd1 K1 O4 -103.61(14) . . . 6_566 ?
O4 Cd1 K1 O4 -179.980(15) 5_565 . . 6_566 ?
O2 Cd1 K1 O4 56.00(11) . . . 6_566 ?
O1W Cd1 K1 O4 102.77(19) . . . 6_566 ?
O3 Cd1 K1 O4 -83.69(13) 2 . . 6_566 ?
O1 Cd1 K1 O4 12.45(10) . . . 6_566 ?
C1 Cd1 K1 O4 32.03(11) . . . 6_566 ?
K1 Cd1 K1 O4 98.68(7) 5_565 . . 6_566 ?
N2 Cd1 K1 O4 76.37(15) . . . 5_565 ?
O2 Cd1 K1 O4 -124.02(12) . . . 5_565 ?
O1W Cd1 K1 O4 -77.3(2) . . . 5_565 ?
O3 Cd1 K1 O4 96.29(13) 2 . . 5_565 ?
O1 Cd1 K1 O4 -167.57(11) . . . 5_565 ?
C1 Cd1 K1 O4 -147.99(12) . . . 5_565 ?
K1 Cd1 K1 O4 -81.34(9) 5_565 . . 5_565 ?
N2 Cd1 K1 Cd1 -103.52(12) . . . 2 ?
O4 Cd1 K1 Cd1 -179.88(8) 5_565 . . 2 ?
O2 Cd1 K1 Cd1 56.09(9) . . . 2 ?
O1W Cd1 K1 Cd1 102.86(18) . . . 2 ?
O3 Cd1 K1 Cd1 -83.60(10) 2 . . 2 ?
O1 Cd1 K1 Cd1 12.55(7) . . . 2 ?
C1 Cd1 K1 Cd1 32.12(9) . . . 2 ?
K1 Cd1 K1 Cd1 98.78(2) 5_565 . . 2 ?
N2 Cd1 O2 C1 -4.5(5) . . . . ?
O4 Cd1 O2 C1 -172.1(2) 5_565 . . . ?
O1W Cd1 O2 C1 88.7(3) . . . . ?
O3 Cd1 O2 C1 -96.8(2) 2 . . . ?
O1 Cd1 O2 C1 -0.1(2) . . . . ?
K1 Cd1 O2 C1 -123.9(3) . . . . ?
K1 Cd1 O2 C1 126.9(3) 5_565 . . . ?
N2 Cd1 O2 K1 -131.3(4) . . . 5_565 ?
O4 Cd1 O2 K1 61.05(12) 5_565 . . 5_565 ?
O1W Cd1 O2 K1 -38.20(15) . . . 5_565 ?
O3 Cd1 O2 K1 136.37(10) 2 . . 5_565 ?
O1 Cd1 O2 K1 -127.01(15) . . . 5_565 ?
C1 Cd1 O2 K1 -126.9(3) . . . 5_565 ?
K1 Cd1 O2 K1 109.20(10) . . . 5_565 ?
N2 Cd1 O2 K1 119.5(4) . . . . ?
O4 Cd1 O2 K1 -48.15(9) 5_565 . . . ?
O1W Cd1 O2 K1 -147.40(13) . . . . ?
O3 Cd1 O2 K1 27.17(9) 2 . . . ?
O1 Cd1 O2 K1 123.79(13) . . . . ?
C1 Cd1 O2 K1 123.9(3) . . . . ?
K1 Cd1 O2 K1 -109.20(10) 5_565 . . . ?
O3 K1 O2 C1 -66.8(3) . . . . ?
O3 K1 O2 C1 66.8(3) 2 . . . ?
O2 K1 O2 C1 14.7(5) 6_566 . . . ?
O2 K1 O2 C1 -169.1(4) 5_565 . . . ?
O1W K1 O2 C1 108.9(3) 6_566 . . . ?
O1W K1 O2 C1 -114.2(3) 5_565 . . . ?
O2 K1 O2 C1 6.5(3) 2 . . . ?
O4 K1 O2 C1 -49.4(3) 6_566 . . . ?
O4 K1 O2 C1 124.9(3) 5_565 . . . ?
Cd1 K1 O2 C1 -31.2(3) 2 . . . ?
Cd1 K1 O2 C1 92.1(3) . . . . ?
O3 K1 O2 Cd1 -158.92(12) . . . . ?
O3 K1 O2 Cd1 -25.34(9) 2 . . . ?
O2 K1 O2 Cd1 -77.5(2) 6_566 . . . ?
O2 K1 O2 Cd1 98.80(12) 5_565 . . . ?
O1W K1 O2 Cd1 16.81(14) 6_566 . . . ?
O1W K1 O2 Cd1 153.70(11) 5_565 . . . ?
O2 K1 O2 Cd1 -85.68(9) 2 . . . ?
O4 K1 O2 Cd1 -141.58(8) 6_566 . . . ?
O4 K1 O2 Cd1 32.81(7) 5_565 . . . ?
Cd1 K1 O2 Cd1 -123.29(8) 2 . . . ?
O3 K1 O2 K1 102.28(12) . . . 5_565 ?
O3 K1 O2 K1 -124.13(12) 2 . . 5_565 ?
O2 K1 O2 K1 -176.28(13) 6_566 . . 5_565 ?
O2 K1 O2 K1 0.0 5_565 . . 5_565 ?
O1W K1 O2 K1 -81.98(14) 6_566 . . 5_565 ?
O1W K1 O2 K1 54.90(14) 5_565 . . 5_565 ?
O2 K1 O2 K1 175.52(16) 2 . . 5_565 ?
O4 K1 O2 K1 119.62(10) 6_566 . . 5_565 ?
O4 K1 O2 K1 -65.99(9) 5_565 . . 5_565 ?
Cd1 K1 O2 K1 137.91(10) 2 . . 5_565 ?
Cd1 K1 O2 K1 -98.80(12) . . . 5_565 ?
N2 Cd1 O1 C1 178.8(2) . . . . ?
O4 Cd1 O1 C1 18.5(4) 5_565 . . . ?
O2 Cd1 O1 C1 0.1(2) . . . . ?
O1W Cd1 O1 C1 -88.0(3) . . . . ?
O3 Cd1 O1 C1 89.2(2) 2 . . . ?
K1 Cd1 O1 C1 44.3(2) . . . . ?
K1 Cd1 O1 C1 -34.1(2) 5_565 . . . ?
N3 N3 N2 C6 0.6(5) 2_655 . . . ?
N3 N3 N2 Cd1 -171.4(3) 2_655 . . . ?
O4 Cd1 N2 C6 17.2(3) 5_565 . . . ?
O2 Cd1 N2 C6 -150.5(3) . . . . ?
O1W Cd1 N2 C6 117.4(3) . . . . ?
O3 Cd1 N2 C6 -57.3(3) 2 . . . ?
O1 Cd1 N2 C6 -154.2(3) . . . . ?
C1 Cd1 N2 C6 -153.4(2) . . . . ?
K1 Cd1 N2 C6 -43.4(3) . . . . ?
K1 Cd1 N2 C6 96.3(3) 5_565 . . . ?
O4 Cd1 N2 N3 -172.7(3) 5_565 . . . ?
O2 Cd1 N2 N3 19.6(6) . . . . ?
O1W Cd1 N2 N3 -72.4(3) . . . . ?
O3 Cd1 N2 N3 112.8(3) 2 . . . ?
O1 Cd1 N2 N3 15.9(3) . . . . ?
C1 Cd1 N2 N3 16.7(4) . . . . ?
K1 Cd1 N2 N3 126.8(3) . . . . ?
K1 Cd1 N2 N3 -93.6(3) 5_565 . . . ?
Cd1 O1 C1 O2 -0.3(4) . . . . ?
Cd1 O1 C1 C2 176.9(3) . . . . ?
Cd1 O2 C1 O1 0.3(4) . . . . ?
K1 O2 C1 O1 104.7(4) 5_565 . . . ?
K1 O2 C1 O1 -88.0(4) . . . . ?
Cd1 O2 C1 C2 -176.9(3) . . . . ?
K1 O2 C1 C2 -72.5(4) 5_565 . . . ?
K1 O2 C1 C2 94.8(4) . . . . ?
K1 O2 C1 Cd1 104.4(3) 5_565 . . . ?
K1 O2 C1 Cd1 -88.3(2) . . . . ?
N2 Cd1 C1 O1 -1.6(3) . . . . ?
O4 Cd1 C1 O1 -169.9(2) 5_565 . . . ?
O2 Cd1 C1 O1 -179.7(4) . . . . ?
O1W Cd1 C1 O1 90.5(3) . . . . ?
O3 Cd1 C1 O1 -94.1(2) 2 . . . ?
K1 Cd1 C1 O1 -133.8(2) . . . . ?
K1 Cd1 C1 O1 141.7(3) 5_565 . . . ?
N2 Cd1 C1 O2 178.1(2) . . . . ?
O4 Cd1 C1 O2 9.8(3) 5_565 . . . ?
O1W Cd1 C1 O2 -89.8(3) . . . . ?
O3 Cd1 C1 O2 85.6(2) 2 . . . ?
O1 Cd1 C1 O2 179.7(4) . . . . ?
K1 Cd1 C1 O2 46.0(2) . . . . ?
K1 Cd1 C1 O2 -38.5(2) 5_565 . . . ?
N2 Cd1 C1 C2 -152(3) . . . . ?
O4 Cd1 C1 C2 40(3) 5_565 . . . ?
O2 Cd1 C1 C2 30(3) . . . . ?
O1W Cd1 C1 C2 -60(3) . . . . ?
O3 Cd1 C1 C2 116(3) 2 . . . ?
O1 Cd1 C1 C2 -150(3) . . . . ?
K1 Cd1 C1 C2 76(3) . . . . ?
K1 Cd1 C1 C2 -8(3) 5_565 . . . ?
N3 N2 C6 N2 -0.20(18) . . . 2_655 ?
Cd1 N2 C6 N2 171.5(3) . . . 2_655 ?
N3 N2 C6 N1 179.80(18) . . . . ?
Cd1 N2 C6 N1 -8.5(3) . . . . ?
C4 C3 C2 C4 1.6(7) 7_455 . . . ?
C4 C3 C2 C1 -175.2(4) 7_455 . . . ?
C3 C4 C2 C3 -1.5(7) 7_455 . . . ?
C5 C4 C2 C3 176.4(4) . . . . ?
C3 C4 C2 C1 175.3(4) 7_455 . . . ?
C5 C4 C2 C1 -6.8(6) . . . . ?
O1 C1 C2 C3 -20.5(6) . . . . ?
O2 C1 C2 C3 156.8(4) . . . . ?
Cd1 C1 C2 C3 128(3) . . . . ?
O1 C1 C2 C4 162.8(4) . . . . ?
O2 C1 C2 C4 -20.0(6) . . . . ?
Cd1 C1 C2 C4 -49(3) . . . . ?
C3 C4 C5 O3 108.9(5) 7_455 . . . ?
C2 C4 C5 O3 -69.0(6) . . . . ?
C3 C4 C5 O4 -69.1(5) 7_455 . . . ?
C2 C4 C5 O4 113.0(5) . . . . ?
O4 C5 O3 Cd1 155.6(3) . . . 2 ?
C4 C5 O3 Cd1 -22.2(6) . . . 2 ?
O4 C5 O3 K1 -62.9(6) . . . . ?
C4 C5 O3 K1 119.3(4) . . . . ?
O3 K1 O3 C5 -86.1(3) 2 . . . ?
O2 K1 O3 C5 174.6(3) 6_566 . . . ?
O2 K1 O3 C5 28.2(3) 5_565 . . . ?
O1W K1 O3 C5 -142.2(18) 6_566 . . . ?
O1W K1 O3 C5 90.6(3) 5_565 . . . ?
O2 K1 O3 C5 -38.9(3) . . . . ?
O2 K1 O3 C5 -127.8(3) 2 . . . ?
O4 K1 O3 C5 161.7(3) 6_566 . . . ?
O4 K1 O3 C5 -26.8(3) 5_565 . . . ?
Cd1 K1 O3 C5 -152.2(4) 2 . . . ?
Cd1 K1 O3 C5 -51.4(3) . . . . ?
O3 K1 O3 Cd1 66.11(7) 2 . . 2 ?
O2 K1 O3 Cd1 -33.21(13) 6_566 . . 2 ?
O2 K1 O3 Cd1 -179.66(11) 5_565 . . 2 ?
O1W K1 O3 Cd1 10.0(19) 6_566 . . 2 ?
O1W K1 O3 Cd1 -117.26(13) 5_565 . . 2 ?
O2 K1 O3 Cd1 113.26(12) . . . 2 ?
O2 K1 O3 Cd1 24.39(8) 2 . . 2 ?
O4 K1 O3 Cd1 -46.18(8) 6_566 . . 2 ?
O4 K1 O3 Cd1 125.36(9) 5_565 . . 2 ?
Cd1 K1 O3 Cd1 100.79(8) . . . 2 ?
O3 C5 O4 Cd1 16.1(7) . . . 5_565 ?
C4 C5 O4 Cd1 -166.1(3) . . . 5_565 ?
O3 C5 O4 K1 106.6(4) . . . 5_565 ?
C4 C5 O4 K1 -75.6(4) . . . 5_565 ?
N2 Cd1 O1W K1 -165.14(13) . . . 5_565 ?
O4 Cd1 O1W K1 -66.30(14) 5_565 . . 5_565 ?
O2 Cd1 O1W K1 32.62(12) . . . 5_565 ?
O3 Cd1 O1W K1 -61.8(18) 2 . . 5_565 ?
O1 Cd1 O1W K1 88.44(12) . . . 5_565 ?
C1 Cd1 O1W K1 60.84(14) . . . 5_565 ?
K1 Cd1 O1W K1 -5.0(2) . . . 5_565 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.164


_database_code_depnum_ccdc_archive 'CCDC 913253'
#######################################################################
#
#                 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_exp_5217

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H11 Cd3 N5 O12'
_chemical_formula_weight         742.45

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   6.5950(4)
_cell_length_b                   9.1653(5)
_cell_length_c                   14.1958(10)
_cell_angle_alpha                85.873(5)
_cell_angle_beta                 82.166(5)
_cell_angle_gamma                74.734(4)
_cell_volume                     819.48(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2518
_cell_measurement_theta_min      2.6709
_cell_measurement_theta_max      30.6792

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    3.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5370
_exptl_absorpt_correction_T_max  0.6490
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_reflns_number            6240
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_measurement_method       'omega scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3555
_reflns_number_gt                2872
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_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)+(0.0137P)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         3555
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0593
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2246(7) 0.7550(5) 0.1929(4) 0.0074(9) Uani 1 1 d U . .
C2 C 0.5650(8) 0.0749(5) 0.1717(4) 0.0080(9) Uani 1 1 d U . .
C3 C 0.6533(7) -0.0946(5) 0.1876(4) 0.0058(9) Uani 1 1 d U . .
C4 C 0.6924(7) -0.1601(5) 0.2772(4) 0.0056(9) Uani 1 1 d U . .
C5 C 0.6737(8) -0.0741(6) 0.3642(4) 0.0082(9) Uani 1 1 d U . .
C6 C 0.7575(7) -0.3168(5) 0.2862(4) 0.0055(9) Uani 1 1 d U . .
H6 H 0.7889 -0.3627 0.3465 0.007 Uiso 1 1 calc R . .
C7 C 0.7779(7) -0.4083(5) 0.2104(4) 0.0051(9) Uani 1 1 d U . .
C8 C 0.8445(8) -0.5765(5) 0.2348(4) 0.0096(9) Uani 1 1 d U . .
C9 C 0.7401(7) -0.3434(5) 0.1208(4) 0.0066(9) Uani 1 1 d U . .
C10 C 0.7350(7) -0.4319(5) 0.0361(4) 0.0058(9) Uani 1 1 d U . .
C11 C 0.6816(7) -0.1835(5) 0.1097(4) 0.0078(10) Uani 1 1 d U . .
H11 H 0.6617 -0.1371 0.0484 0.009 Uiso 1 1 calc R . .
Cd1 Cd 0.41306(6) 0.38552(4) 0.16468(3) 0.00743(11) Uani 1 1 d U . .
Cd2 Cd 0.05851(6) 0.11128(4) 0.27540(3) 0.00810(11) Uani 1 1 d U . .
Cd3 Cd 0.24604(6) 0.87754(4) 0.48855(3) 0.01130(11) Uani 1 1 d U . .
N1 N 0.2101(6) 0.7910(5) 0.1011(4) 0.0113(10) Uani 1 1 d U . .
H1A H 0.1696 0.8866 0.0820 0.014 Uiso 1 1 calc R . .
H1B H 0.2410 0.7193 0.0595 0.014 Uiso 1 1 calc R . .
N2 N 0.1817(6) 0.8543(4) 0.2631(4) 0.0080(8) Uani 1 1 d U . .
N3 N 0.2147(6) 0.7685(4) 0.3448(4) 0.0089(8) Uani 1 1 d U . .
N4 N 0.2730(7) 0.6256(5) 0.3257(4) 0.0098(9) Uani 1 1 d U . .
N5 N 0.2818(6) 0.6120(5) 0.2311(4) 0.0081(8) Uani 1 1 d U . .
O1 O 0.4120(5) 0.1436(4) 0.2314(3) 0.0090(7) Uani 1 1 d U . .
O2 O 0.6408(5) 0.1418(4) 0.1016(3) 0.0092(8) Uani 1 1 d U . .
O3 O 0.7443(5) 0.0422(4) 0.3593(3) 0.0102(8) Uani 1 1 d U . .
O4 O 0.5944(5) -0.1267(4) 0.4412(3) 0.0122(8) Uani 1 1 d U . .
O5 O 0.7050(5) -0.6507(4) 0.2519(3) 0.0103(8) Uani 1 1 d U . .
O6 O 1.0340(5) -0.6354(4) 0.2461(3) 0.0092(8) Uani 1 1 d U . .
O7 O 0.6869(5) -0.5554(4) 0.0509(3) 0.0109(8) Uani 1 1 d U . .
O8 O 0.7767(5) -0.3733(4) -0.0461(3) 0.0087(8) Uani 1 1 d U . .
O9 O 0.0839(5) 0.1059(4) 0.4299(3) 0.0109(8) Uani 1 1 d DU . .
H9 H 0.1583 0.1642 0.4386 0.013 Uiso 1 1 d RD . .
O1W O 0.0567(5) 0.1245(4) 0.1091(3) 0.0113(8) Uani 1 1 d U . .
H1C H 0.1062 0.1977 0.0853 0.017 Uiso 1 1 d R . .
H1D H -0.0703 0.1392 0.0973 0.017 Uiso 1 1 d R . .
O2W O 0.3729(7) 0.6327(5) 0.5480(4) 0.0166(13) Uani 1 1 d U . .
H2A H 0.3668 0.6343 0.6081 0.021 Uiso 1 1 d R . .
H2B H 0.5007 0.5993 0.5239 0.021 Uiso 1 1 d R . .
O3W O 0.8359(14) 0.6013(9) 0.5463(7) 0.065(3) Uani 0.70 1 d PU A 1
O3'W O 1.0000 0.5000 0.5000 0.062(4) Uani 0.30 2 d SPU . 2
O3A O 1.006(7) 0.466(4) 0.465(3) 0.059(4) Uani 0.15 1 d PU . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.331(7) . ?
C1 N2 1.349(7) . ?
C1 N5 1.359(6) . ?
C2 O2 1.247(7) . ?
C2 O1 1.281(6) . ?
C2 C3 1.520(7) . ?
C2 Cd1 2.757(5) . ?
C3 C11 1.385(8) . ?
C3 C4 1.394(8) . ?
C4 C6 1.388(6) . ?
C4 C5 1.487(8) . ?
C5 O4 1.265(7) . ?
C5 O3 1.265(6) . ?
C6 C7 1.381(7) . ?
C6 H6 0.9500 . ?
C7 C9 1.391(8) . ?
C7 C8 1.516(7) . ?
C8 O6 1.251(6) . ?
C8 O5 1.270(6) . ?
C9 C11 1.417(7) . ?
C9 C10 1.507(8) . ?
C10 O7 1.250(6) . ?
C10 O8 1.275(6) . ?
C11 H11 0.9500 . ?
Cd1 N5 2.250(4) . ?
Cd1 O8 2.255(4) 2_655 ?
Cd1 O1 2.348(3) . ?
Cd1 O5 2.367(4) 1_565 ?
Cd1 O7 2.400(4) 1_565 ?
Cd1 O2 2.490(3) . ?
Cd2 O9 2.218(4) . ?
Cd2 N2 2.291(4) 1_545 ?
Cd2 O6 2.296(3) 1_465 ?
Cd2 O1W 2.357(4) . ?
Cd2 O1 2.420(3) . ?
Cd2 O3 2.454(4) 1_455 ?
Cd3 O9 2.243(4) 1_565 ?
Cd3 O9 2.294(3) 2_566 ?
Cd3 O4 2.295(4) 1_565 ?
Cd3 O2W 2.319(4) . ?
Cd3 O3 2.345(4) 2_666 ?
Cd3 N3 2.392(5) . ?
Cd3 Cd3 3.4143(8) 2_576 ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 N3 1.363(7) . ?
N2 Cd2 2.291(4) 1_565 ?
N3 N4 1.302(5) . ?
N4 N5 1.349(7) . ?
O3 Cd3 2.345(4) 2_666 ?
O3 Cd2 2.454(4) 1_655 ?
O4 Cd3 2.295(4) 1_545 ?
O5 Cd1 2.367(4) 1_545 ?
O6 Cd2 2.296(3) 1_645 ?
O7 Cd1 2.400(4) 1_545 ?
O8 Cd1 2.255(4) 2_655 ?
O9 Cd3 2.243(4) 1_545 ?
O9 Cd3 2.294(3) 2_566 ?
O9 H9 0.8405 . ?
O1W H1C 0.8500 . ?
O1W H1D 0.8501 . ?
O2W H2A 0.8499 . ?
O2W H2B 0.8500 . ?
O3'W O3A 0.60(4) . ?
O3'W O3A 0.60(4) 2_766 ?
O3A O3A 1.19(8) 2_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 125.5(5) . . ?
N1 C1 N5 125.4(5) . . ?
N2 C1 N5 109.1(5) . . ?
O2 C2 O1 122.3(4) . . ?
O2 C2 C3 119.7(5) . . ?
O1 C2 C3 118.0(5) . . ?
O2 C2 Cd1 64.5(3) . . ?
O1 C2 Cd1 58.1(2) . . ?
C3 C2 Cd1 173.2(4) . . ?
C11 C3 C4 120.8(5) . . ?
C11 C3 C2 116.9(5) . . ?
C4 C3 C2 122.2(5) . . ?
C6 C4 C3 118.1(5) . . ?
C6 C4 C5 117.1(5) . . ?
C3 C4 C5 124.7(5) . . ?
O4 C5 O3 123.3(5) . . ?
O4 C5 C4 117.0(5) . . ?
O3 C5 C4 119.6(5) . . ?
C7 C6 C4 122.2(5) . . ?
C7 C6 H6 118.9 . . ?
C4 C6 H6 118.9 . . ?
C6 C7 C9 119.9(5) . . ?
C6 C7 C8 114.5(5) . . ?
C9 C7 C8 125.6(5) . . ?
O6 C8 O5 121.6(5) . . ?
O6 C8 C7 118.4(5) . . ?
O5 C8 C7 119.6(4) . . ?
C7 C9 C11 118.6(5) . . ?
C7 C9 C10 124.1(5) . . ?
C11 C9 C10 117.0(5) . . ?
O7 C10 O8 124.6(5) . . ?
O7 C10 C9 118.2(5) . . ?
O8 C10 C9 117.2(4) . . ?
C3 C11 C9 120.3(6) . . ?
C3 C11 H11 119.9 . . ?
C9 C11 H11 119.9 . . ?
N5 Cd1 O8 108.58(15) . 2_655 ?
N5 Cd1 O1 128.98(15) . . ?
O8 Cd1 O1 95.47(13) 2_655 . ?
N5 Cd1 O5 87.81(14) . 1_565 ?
O8 Cd1 O5 160.28(12) 2_655 1_565 ?
O1 Cd1 O5 81.73(12) . 1_565 ?
N5 Cd1 O7 99.39(14) . 1_565 ?
O8 Cd1 O7 90.26(13) 2_655 1_565 ?
O1 Cd1 O7 125.46(12) . 1_565 ?
O5 Cd1 O7 75.93(13) 1_565 1_565 ?
N5 Cd1 O2 166.08(14) . . ?
O8 Cd1 O2 83.30(12) 2_655 . ?
O1 Cd1 O2 54.39(12) . . ?
O5 Cd1 O2 79.22(12) 1_565 . ?
O7 Cd1 O2 72.72(11) 1_565 . ?
N5 Cd1 C2 153.42(18) . . ?
O8 Cd1 C2 90.90(15) 2_655 . ?
O1 Cd1 C2 27.61(14) . . ?
O5 Cd1 C2 77.55(14) 1_565 . ?
O7 Cd1 C2 98.39(14) 1_565 . ?
O2 Cd1 C2 26.88(14) . . ?
O9 Cd2 N2 94.25(15) . 1_545 ?
O9 Cd2 O6 97.22(14) . 1_465 ?
N2 Cd2 O6 159.60(14) 1_545 1_465 ?
O9 Cd2 O1W 175.30(13) . . ?
N2 Cd2 O1W 86.95(15) 1_545 . ?
O6 Cd2 O1W 80.33(13) 1_465 . ?
O9 Cd2 O1 93.00(13) . . ?
N2 Cd2 O1 91.04(13) 1_545 . ?
O6 Cd2 O1 71.61(12) 1_465 . ?
O1W Cd2 O1 82.43(13) . . ?
O9 Cd2 O3 72.91(13) . 1_455 ?
N2 Cd2 O3 82.47(13) 1_545 1_455 ?
O6 Cd2 O3 117.03(11) 1_465 1_455 ?
O1W Cd2 O3 111.77(13) . 1_455 ?
O1 Cd2 O3 163.89(13) . 1_455 ?
O9 Cd3 O9 82.37(14) 1_565 2_566 ?
O9 Cd3 O4 100.78(13) 1_565 1_565 ?
O9 Cd3 O4 166.41(15) 2_566 1_565 ?
O9 Cd3 O2W 172.50(16) 1_565 . ?
O9 Cd3 O2W 91.73(15) 2_566 . ?
O4 Cd3 O2W 86.03(15) 1_565 . ?
O9 Cd3 O3 95.90(13) 1_565 2_666 ?
O9 Cd3 O3 73.71(13) 2_566 2_666 ?
O4 Cd3 O3 92.77(13) 1_565 2_666 ?
O2W Cd3 O3 86.83(16) . 2_666 ?
O9 Cd3 N3 89.25(14) 1_565 . ?
O9 Cd3 N3 100.86(14) 2_566 . ?
O4 Cd3 N3 92.43(14) 1_565 . ?
O2W Cd3 N3 87.31(17) . . ?
O3 Cd3 N3 171.88(14) 2_666 . ?
O9 Cd3 Cd3 41.75(9) 1_565 2_576 ?
O9 Cd3 Cd3 40.62(9) 2_566 2_576 ?
O4 Cd3 Cd3 140.88(9) 1_565 2_576 ?
O2W Cd3 Cd3 132.19(12) . 2_576 ?
O3 Cd3 Cd3 83.05(8) 2_666 2_576 ?
N3 Cd3 Cd3 96.78(10) . 2_576 ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C1 N2 N3 105.6(4) . . ?
C1 N2 Cd2 136.5(4) . 1_565 ?
N3 N2 Cd2 117.9(3) . 1_565 ?
N4 N3 N2 109.9(5) . . ?
N4 N3 Cd3 126.8(4) . . ?
N2 N3 Cd3 121.5(3) . . ?
N3 N4 N5 109.1(4) . . ?
N4 N5 C1 106.4(4) . . ?
N4 N5 Cd1 120.9(3) . . ?
C1 N5 Cd1 132.2(4) . . ?
C2 O1 Cd1 94.2(3) . . ?
C2 O1 Cd2 131.2(3) . . ?
Cd1 O1 Cd2 112.84(13) . . ?
C2 O2 Cd1 88.6(3) . . ?
C5 O3 Cd3 111.1(4) . 2_666 ?
C5 O3 Cd2 134.9(3) . 1_655 ?
Cd3 O3 Cd2 99.27(13) 2_666 1_655 ?
C5 O4 Cd3 128.1(3) . 1_545 ?
C8 O5 Cd1 123.7(4) . 1_545 ?
C8 O6 Cd2 105.5(3) . 1_645 ?
C10 O7 Cd1 128.0(3) . 1_545 ?
C10 O8 Cd1 120.4(3) . 2_655 ?
Cd2 O9 Cd3 113.81(15) . 1_545 ?
Cd2 O9 Cd3 108.31(16) . 2_566 ?
Cd3 O9 Cd3 97.63(14) 1_545 2_566 ?
Cd2 O9 H9 108.0 . . ?
Cd3 O9 H9 106.2 1_545 . ?
Cd3 O9 H9 122.8 2_566 . ?
Cd2 O1W H1C 109.3 . . ?
Cd2 O1W H1D 108.6 . . ?
H1C O1W H1D 109.7 . . ?
Cd3 O2W H2A 108.9 . . ?
Cd3 O2W H2B 108.7 . . ?
H2A O2W H2B 109.7 . . ?
O3A O3'W O3A 180(4) . 2_766 ?
O3'W O3A O3A 0(5) . 2_766 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C2 C3 C11 -46.9(7) . . . . ?
O1 C2 C3 C11 132.4(5) . . . . ?
Cd1 C2 C3 C11 -174(3) . . . . ?
O2 C2 C3 C4 136.9(5) . . . . ?
O1 C2 C3 C4 -43.8(7) . . . . ?
Cd1 C2 C3 C4 10(3) . . . . ?
C11 C3 C4 C6 -0.9(7) . . . . ?
C2 C3 C4 C6 175.1(4) . . . . ?
C11 C3 C4 C5 177.8(5) . . . . ?
C2 C3 C4 C5 -6.2(8) . . . . ?
C6 C4 C5 O4 -40.9(6) . . . . ?
C3 C4 C5 O4 140.3(5) . . . . ?
C6 C4 C5 O3 136.1(5) . . . . ?
C3 C4 C5 O3 -42.6(7) . . . . ?
C3 C4 C6 C7 -2.0(7) . . . . ?
C5 C4 C6 C7 179.2(4) . . . . ?
C4 C6 C7 C9 2.3(7) . . . . ?
C4 C6 C7 C8 -178.3(4) . . . . ?
C6 C7 C8 O6 -75.9(7) . . . . ?
C9 C7 C8 O6 103.4(7) . . . . ?
C6 C7 C8 O5 97.5(6) . . . . ?
C9 C7 C8 O5 -83.2(7) . . . . ?
C6 C7 C9 C11 0.2(7) . . . . ?
C8 C7 C9 C11 -179.1(4) . . . . ?
C6 C7 C9 C10 -173.2(4) . . . . ?
C8 C7 C9 C10 7.5(8) . . . . ?
C7 C9 C10 O7 26.5(7) . . . . ?
C11 C9 C10 O7 -147.0(5) . . . . ?
C7 C9 C10 O8 -154.8(5) . . . . ?
C11 C9 C10 O8 31.7(6) . . . . ?
C4 C3 C11 C9 3.4(7) . . . . ?
C2 C3 C11 C9 -172.8(4) . . . . ?
C7 C9 C11 C3 -3.0(7) . . . . ?
C10 C9 C11 C3 170.8(5) . . . . ?
O2 C2 Cd1 N5 -148.8(3) . . . . ?
O1 C2 Cd1 N5 37.9(5) . . . . ?
C3 C2 Cd1 N5 -19(3) . . . . ?
O2 C2 Cd1 O8 73.2(3) . . . 2_655 ?
O1 C2 Cd1 O8 -100.1(3) . . . 2_655 ?
C3 C2 Cd1 O8 -157(3) . . . 2_655 ?
O2 C2 Cd1 O1 173.3(5) . . . . ?
C3 C2 Cd1 O1 -57(3) . . . . ?
O2 C2 Cd1 O5 -90.7(3) . . . 1_565 ?
O1 C2 Cd1 O5 96.0(3) . . . 1_565 ?
C3 C2 Cd1 O5 39(3) . . . 1_565 ?
O2 C2 Cd1 O7 -17.2(3) . . . 1_565 ?
O1 C2 Cd1 O7 169.5(3) . . . 1_565 ?
C3 C2 Cd1 O7 113(3) . . . 1_565 ?
O1 C2 Cd1 O2 -173.3(5) . . . . ?
C3 C2 Cd1 O2 130(3) . . . . ?
N1 C1 N2 N3 179.2(5) . . . . ?
N5 C1 N2 N3 0.2(5) . . . . ?
N1 C1 N2 Cd2 3.2(8) . . . 1_565 ?
N5 C1 N2 Cd2 -175.8(3) . . . 1_565 ?
C1 N2 N3 N4 -0.4(5) . . . . ?
Cd2 N2 N3 N4 176.5(3) 1_565 . . . ?
C1 N2 N3 Cd3 165.1(3) . . . . ?
Cd2 N2 N3 Cd3 -18.0(5) 1_565 . . . ?
O9 Cd3 N3 N4 -177.4(4) 1_565 . . . ?
O9 Cd3 N3 N4 -95.3(4) 2_566 . . . ?
O4 Cd3 N3 N4 81.9(4) 1_565 . . . ?
O2W Cd3 N3 N4 -4.1(4) . . . . ?
O3 Cd3 N3 N4 -47.9(11) 2_666 . . . ?
Cd3 Cd3 N3 N4 -136.2(4) 2_576 . . . ?
O9 Cd3 N3 N2 19.8(4) 1_565 . . . ?
O9 Cd3 N3 N2 101.8(3) 2_566 . . . ?
O4 Cd3 N3 N2 -81.0(4) 1_565 . . . ?
O2W Cd3 N3 N2 -166.9(4) . . . . ?
O3 Cd3 N3 N2 149.2(8) 2_666 . . . ?
Cd3 Cd3 N3 N2 60.9(3) 2_576 . . . ?
N2 N3 N4 N5 0.4(5) . . . . ?
Cd3 N3 N4 N5 -164.1(3) . . . . ?
N3 N4 N5 C1 -0.3(5) . . . . ?
N3 N4 N5 Cd1 172.7(3) . . . . ?
N1 C1 N5 N4 -179.0(5) . . . . ?
N2 C1 N5 N4 0.1(5) . . . . ?
N1 C1 N5 Cd1 9.2(8) . . . . ?
N2 C1 N5 Cd1 -171.8(3) . . . . ?
O8 Cd1 N5 N4 143.3(3) 2_655 . . . ?
O1 Cd1 N5 N4 29.6(4) . . . . ?
O5 Cd1 N5 N4 -47.9(4) 1_565 . . . ?
O7 Cd1 N5 N4 -123.3(4) 1_565 . . . ?
O2 Cd1 N5 N4 -69.1(8) . . . . ?
C2 Cd1 N5 N4 8.1(6) . . . . ?
O8 Cd1 N5 C1 -45.8(5) 2_655 . . . ?
O1 Cd1 N5 C1 -159.5(4) . . . . ?
O5 Cd1 N5 C1 123.0(5) 1_565 . . . ?
O7 Cd1 N5 C1 47.6(5) 1_565 . . . ?
O2 Cd1 N5 C1 101.8(7) . . . . ?
C2 Cd1 N5 C1 179.0(4) . . . . ?
O2 C2 O1 Cd1 -7.1(6) . . . . ?
C3 C2 O1 Cd1 173.6(4) . . . . ?
O2 C2 O1 Cd2 118.5(5) . . . . ?
C3 C2 O1 Cd2 -60.8(7) . . . . ?
Cd1 C2 O1 Cd2 125.6(4) . . . . ?
N5 Cd1 O1 C2 -159.3(3) . . . . ?
O8 Cd1 O1 C2 81.4(3) 2_655 . . . ?
O5 Cd1 O1 C2 -78.9(3) 1_565 . . . ?
O7 Cd1 O1 C2 -12.8(4) 1_565 . . . ?
O2 Cd1 O1 C2 3.7(3) . . . . ?
N5 Cd1 O1 Cd2 62.3(2) . . . . ?
O8 Cd1 O1 Cd2 -57.00(17) 2_655 . . . ?
O5 Cd1 O1 Cd2 142.67(18) 1_565 . . . ?
O7 Cd1 O1 Cd2 -151.22(15) 1_565 . . . ?
O2 Cd1 O1 Cd2 -134.7(2) . . . . ?
C2 Cd1 O1 Cd2 -138.4(4) . . . . ?
O9 Cd2 O1 C2 131.5(5) . . . . ?
N2 Cd2 O1 C2 37.2(5) 1_545 . . . ?
O6 Cd2 O1 C2 -131.9(5) 1_465 . . . ?
O1W Cd2 O1 C2 -49.6(5) . . . . ?
O3 Cd2 O1 C2 103.0(6) 1_455 . . . ?
O9 Cd2 O1 Cd1 -110.11(17) . . . . ?
N2 Cd2 O1 Cd1 155.58(19) 1_545 . . . ?
O6 Cd2 O1 Cd1 -13.49(16) 1_465 . . . ?
O1W Cd2 O1 Cd1 68.79(16) . . . . ?
O3 Cd2 O1 Cd1 -138.6(3) 1_455 . . . ?
O1 C2 O2 Cd1 6.7(5) . . . . ?
C3 C2 O2 Cd1 -174.0(5) . . . . ?
N5 Cd1 O2 C2 105.2(7) . . . . ?
O8 Cd1 O2 C2 -105.5(3) 2_655 . . . ?
O1 Cd1 O2 C2 -3.8(3) . . . . ?
O5 Cd1 O2 C2 83.7(3) 1_565 . . . ?
O7 Cd1 O2 C2 162.2(3) 1_565 . . . ?
O4 C5 O3 Cd3 8.3(6) . . . 2_666 ?
C4 C5 O3 Cd3 -168.5(3) . . . 2_666 ?
O4 C5 O3 Cd2 137.4(4) . . . 1_655 ?
C4 C5 O3 Cd2 -39.5(7) . . . 1_655 ?
O3 C5 O4 Cd3 108.8(5) . . . 1_545 ?
C4 C5 O4 Cd3 -74.3(5) . . . 1_545 ?
O6 C8 O5 Cd1 -146.1(4) . . . 1_545 ?
C7 C8 O5 Cd1 40.7(7) . . . 1_545 ?
O5 C8 O6 Cd2 8.9(7) . . . 1_645 ?
C7 C8 O6 Cd2 -177.9(4) . . . 1_645 ?
O8 C10 O7 Cd1 -136.6(4) . . . 1_545 ?
C9 C10 O7 Cd1 42.0(6) . . . 1_545 ?
O7 C10 O8 Cd1 39.9(6) . . . 2_655 ?
C9 C10 O8 Cd1 -138.7(4) . . . 2_655 ?
N2 Cd2 O9 Cd3 7.65(18) 1_545 . . 1_545 ?
O6 Cd2 O9 Cd3 -155.45(16) 1_465 . . 1_545 ?
O1W Cd2 O9 Cd3 -97.0(14) . . . 1_545 ?
O1 Cd2 O9 Cd3 -83.62(16) . . . 1_545 ?
O3 Cd2 O9 Cd3 88.43(16) 1_455 . . 1_545 ?
N2 Cd2 O9 Cd3 -99.74(16) 1_545 . . 2_566 ?
O6 Cd2 O9 Cd3 97.16(14) 1_465 . . 2_566 ?
O1W Cd2 O9 Cd3 155.6(13) . . . 2_566 ?
O1 Cd2 O9 Cd3 168.99(13) . . . 2_566 ?
O3 Cd2 O9 Cd3 -18.96(12) 1_455 . . 2_566 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.224
_database_code_depnum_ccdc_archive 'CCDC 979408'
