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

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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Cd N2 O8'
_chemical_formula_sum            'C26 H22 Cd N2 O8'
_chemical_formula_weight         602.86

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


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

_cell_length_a                   10.237(2)
_cell_length_b                   10.517(2)
_cell_length_c                   12.560(3)
_cell_angle_alpha                67.40(3)
_cell_angle_beta                 85.63(3)
_cell_angle_gamma                72.11(3)
_cell_volume                     1186.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3970
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.74

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7263
_exptl_absorpt_correction_T_max  0.8287
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8212
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4169
_reflns_number_gt                3703
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT  A '
_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. 
 The O-H bond distances of the solvent water molecule and hydroxy group 
 were fixed to be 0.82 ?, respectively.
;

_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)+(0.0369P)²+0.2207P] 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         4169
_refine_ls_number_parameters     346
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0717
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.194836(19) 0.59376(2) 0.322451(18) 0.02759(9) Uani 1 1 d . . .
C1 C 0.2727(3) 0.7329(3) 0.4762(3) 0.0331(7) Uani 1 1 d . . .
H1 H 0.3514 0.7078 0.4375 0.040 Uiso 1 1 calc R . .
C2 C 0.2750(3) 0.8055(3) 0.5466(3) 0.0294(7) Uani 1 1 d . . .
C3 C 0.1588(3) 0.8396(4) 0.6062(3) 0.0391(8) Uani 1 1 d . . .
H3 H 0.1566 0.8880 0.6549 0.047 Uiso 1 1 calc R . .
C4 C 0.0465(3) 0.8007(4) 0.5922(3) 0.0414(8) Uani 1 1 d . . .
H4 H -0.0323 0.8218 0.6321 0.050 Uiso 1 1 calc R . .
C5 C 0.0518(3) 0.7304(3) 0.5188(3) 0.0358(7) Uani 1 1 d . . .
H5 H -0.0250 0.7054 0.5095 0.043 Uiso 1 1 calc R . .
C6 C 0.4021(3) 0.8411(4) 0.5609(3) 0.0372(8) Uani 1 1 d . . .
H6A H 0.3758 0.9344 0.5676 0.045 Uiso 1 1 calc R . .
H6B H 0.4524 0.7695 0.6317 0.045 Uiso 1 1 calc R . .
C7 C 0.4510(3) 0.9600(3) 0.3614(3) 0.0333(7) Uani 1 1 d . . .
C8 C 0.3404(3) 1.0811(4) 0.3442(3) 0.0412(8) Uani 1 1 d . . .
H8 H 0.2817 1.0868 0.4035 0.049 Uiso 1 1 calc R . .
C9 C 0.3173(3) 1.1939(4) 0.2382(4) 0.0505(10) Uani 1 1 d . . .
H9 H 0.2438 1.2768 0.2269 0.061 Uiso 1 1 calc R . .
C10 C 0.4019(4) 1.1856(4) 0.1486(3) 0.0523(10) Uani 1 1 d . . .
H10 H 0.3850 1.2618 0.0771 0.063 Uiso 1 1 calc R . .
C11 C 0.5122(3) 1.0625(4) 0.1665(3) 0.0446(9) Uani 1 1 d . . .
C12 C 0.5371(3) 0.9490(3) 0.2717(3) 0.0361(7) Uani 1 1 d . . .
H12 H 0.6104 0.8659 0.2829 0.043 Uiso 1 1 calc R . .
C13 C 0.7025(4) 0.9432(4) 0.0808(3) 0.0500(9) Uani 1 1 d . . .
H13A H 0.6676 0.8676 0.0802 0.060 Uiso 1 1 calc R . .
H13B H 0.7563 0.9075 0.1524 0.060 Uiso 1 1 calc R . .
C14 C 0.7910(3) 0.9837(4) -0.0206(3) 0.0394(8) Uani 1 1 d . . .
C15 C 0.9056(4) 0.8796(4) -0.0339(3) 0.0516(9) Uani 1 1 d . . .
H15 H 0.9259 0.7839 0.0175 0.062 Uiso 1 1 calc R . .
C16 C 0.9890(4) 0.9198(4) -0.1244(3) 0.0559(10) Uani 1 1 d . . .
H16 H 1.0660 0.8516 -0.1352 0.067 Uiso 1 1 calc R . .
C17 C 0.9568(3) 1.0605(4) -0.1974(3) 0.0463(9) Uani 1 1 d . . .
H17 H 1.0134 1.0863 -0.2584 0.056 Uiso 1 1 calc R . .
C18 C 0.7682(3) 1.1237(4) -0.0993(3) 0.0399(8) Uani 1 1 d . . .
H18 H 0.6920 1.1944 -0.0907 0.048 Uiso 1 1 calc R . .
C19 C 0.4564(3) 0.5362(3) 0.2418(3) 0.0296(7) Uani 1 1 d . . .
C20 C 0.6010(3) 0.5200(3) 0.2019(2) 0.0246(6) Uani 1 1 d . . .
C21 C 0.6930(3) 0.5550(3) 0.2533(3) 0.0267(6) Uani 1 1 d . . .
H21 H 0.6654 0.5889 0.3123 0.032 Uiso 1 1 calc R . .
C22 C 0.8269(3) 0.5393(3) 0.2163(2) 0.0259(6) Uani 1 1 d . . .
C23 C 0.8666(3) 0.4899(3) 0.1276(3) 0.0296(7) Uani 1 1 d . . .
H23 H 0.9561 0.4785 0.1034 0.036 Uiso 1 1 calc R . .
C24 C 0.7744(3) 0.4575(3) 0.0747(3) 0.0290(7) Uani 1 1 d . . .
C25 C 0.6420(3) 0.4701(3) 0.1132(3) 0.0286(7) Uani 1 1 d . . .
H25 H 0.5808 0.4452 0.0797 0.034 Uiso 1 1 calc R . .
C26 C 0.9303(3) 0.5753(3) 0.2708(2) 0.0282(7) Uani 1 1 d . . .
N1 N 0.1631(2) 0.6965(3) 0.4605(2) 0.0319(6) Uani 1 1 d . . .
N2 N 0.8481(3) 1.1640(3) -0.1866(2) 0.0379(6) Uani 1 1 d . . .
O1 O 0.49011(19) 0.8448(2) 0.46552(18) 0.0351(5) Uani 1 1 d . . .
O2 O 0.5922(3) 1.0670(3) 0.0729(2) 0.0650(8) Uani 1 1 d . . .
O3 O 0.36861(19) 0.5258(3) 0.1840(2) 0.0390(5) Uani 1 1 d . . .
O4 O 0.4284(2) 0.5618(3) 0.3314(2) 0.0452(6) Uani 1 1 d . . .
O5 O 0.8923(2) 0.6491(3) 0.3308(2) 0.0424(6) Uani 1 1 d . . .
O6 O 1.05360(19) 0.5277(3) 0.2488(2) 0.0415(6) Uani 1 1 d . . .
O7 O 0.8200(2) 0.4132(3) -0.0137(2) 0.0433(6) Uani 1 1 d D . .
H7 H 0.758(3) 0.427(5) -0.056(3) 0.072(14) Uiso 1 1 d D . .
O1W O 0.2432(2) 0.3656(3) 0.4758(2) 0.0435(6) Uani 1 1 d D . .
H1WA H 0.208(4) 0.365(4) 0.536(2) 0.055(12) Uiso 1 1 d D . .
H1WB H 0.325(2) 0.322(4) 0.487(4) 0.082(16) 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 O6 2.178(2) 1_455 ?
Cd1 O4 2.315(2) . ?
Cd1 N1 2.327(3) . ?
Cd1 O1W 2.361(3) . ?
Cd1 N2 2.383(3) 2_675 ?
Cd1 O3 2.530(2) . ?
C1 N1 1.342(4) . ?
C1 C2 1.377(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(4) . ?
C2 C6 1.501(4) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.337(4) . ?
C5 H5 0.9300 . ?
C6 O1 1.438(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.375(4) . ?
C7 O1 1.380(4) . ?
C7 C12 1.395(4) . ?
C8 C9 1.377(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9300 . ?
C11 O2 1.374(4) . ?
C11 C12 1.374(5) . ?
C12 H12 0.9300 . ?
C13 O2 1.412(4) . ?
C13 C14 1.506(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C18 1.380(5) . ?
C14 C15 1.387(5) . ?
C15 C16 1.381(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(5) . ?
C16 H16 0.9300 . ?
C17 N2 1.338(4) . ?
C17 H17 0.9300 . ?
C18 N2 1.330(4) . ?
C18 H18 0.9300 . ?
C19 O4 1.249(4) . ?
C19 O3 1.251(4) . ?
C19 C20 1.506(4) . ?
C20 C21 1.389(4) . ?
C20 C25 1.391(4) . ?
C21 C22 1.394(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(4) . ?
C22 C26 1.513(4) . ?
C23 C24 1.385(4) . ?
C23 H23 0.9300 . ?
C24 O7 1.361(4) . ?
C24 C25 1.388(4) . ?
C25 H25 0.9300 . ?
C26 O5 1.242(4) . ?
C26 O6 1.259(3) . ?
N2 Cd1 2.383(3) 2_675 ?
O6 Cd1 2.178(2) 1_655 ?
O7 H7 0.809(19) . ?
O1W H1WA 0.816(18) . ?
O1W H1WB 0.816(19) . ?

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
O6 Cd1 O4 138.57(8) 1_455 . ?
O6 Cd1 N1 130.76(8) 1_455 . ?
O4 Cd1 N1 89.81(8) . . ?
O6 Cd1 O1W 87.53(9) 1_455 . ?
O4 Cd1 O1W 85.85(10) . . ?
N1 Cd1 O1W 87.82(9) . . ?
O6 Cd1 N2 99.13(10) 1_455 2_675 ?
O4 Cd1 N2 91.73(10) . 2_675 ?
N1 Cd1 N2 84.75(9) . 2_675 ?
O1W Cd1 N2 172.20(9) . 2_675 ?
O6 Cd1 O3 87.35(7) 1_455 . ?
O4 Cd1 O3 53.54(7) . . ?
N1 Cd1 O3 141.73(7) . . ?
O1W Cd1 O3 98.69(9) . . ?
N2 Cd1 O3 85.75(9) 2_675 . ?
N1 C1 C2 123.6(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.0(3) . . ?
C1 C2 C6 120.5(3) . . ?
C3 C2 C6 121.4(3) . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
O1 C6 C2 112.2(2) . . ?
O1 C6 H6A 109.2 . . ?
C2 C6 H6A 109.2 . . ?
O1 C6 H6B 109.2 . . ?
C2 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 O1 124.7(3) . . ?
C8 C7 C12 120.6(3) . . ?
O1 C7 C12 114.6(3) . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 119.2(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
O2 C11 C12 124.7(3) . . ?
O2 C11 C10 114.6(3) . . ?
C12 C11 C10 120.7(3) . . ?
C11 C12 C7 119.1(3) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
O2 C13 C14 108.6(3) . . ?
O2 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O2 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C18 C14 C15 117.2(3) . . ?
C18 C14 C13 122.8(3) . . ?
C15 C14 C13 119.9(3) . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N2 C17 C16 123.6(3) . . ?
N2 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
N2 C18 C14 124.2(3) . . ?
N2 C18 H18 117.9 . . ?
C14 C18 H18 117.9 . . ?
O4 C19 O3 122.3(2) . . ?
O4 C19 C20 118.1(3) . . ?
O3 C19 C20 119.6(3) . . ?
C21 C20 C25 120.1(2) . . ?
C21 C20 C19 120.1(3) . . ?
C25 C20 C19 119.8(2) . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 C26 119.0(2) . . ?
C21 C22 C26 121.4(3) . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
O7 C24 C23 117.3(2) . . ?
O7 C24 C25 123.0(3) . . ?
C23 C24 C25 119.7(3) . . ?
C24 C25 C20 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
O5 C26 O6 124.0(3) . . ?
O5 C26 C22 120.7(2) . . ?
O6 C26 C22 115.3(3) . . ?
C5 N1 C1 117.5(3) . . ?
C5 N1 Cd1 129.7(2) . . ?
C1 N1 Cd1 112.73(19) . . ?
C18 N2 C17 116.9(3) . . ?
C18 N2 Cd1 123.6(2) . 2_675 ?
C17 N2 Cd1 119.5(2) . 2_675 ?
C7 O1 C6 118.7(2) . . ?
C11 O2 C13 118.6(3) . . ?
C19 O3 Cd1 86.94(17) . . ?
C19 O4 Cd1 97.02(17) . . ?
C26 O6 Cd1 113.11(19) . 1_655 ?
C24 O7 H7 112(3) . . ?
Cd1 O1W H1WA 116(3) . . ?
Cd1 O1W H1WB 113(3) . . ?
H1WA O1W H1WB 111(4) . . ?

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 C1 C2 C3 1.5(5) . . . . ?
N1 C1 C2 C6 179.3(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C6 C2 C3 C4 -178.2(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C4 C5 N1 0.6(5) . . . . ?
C1 C2 C6 O1 22.8(4) . . . . ?
C3 C2 C6 O1 -159.5(3) . . . . ?
O1 C7 C8 C9 175.3(3) . . . . ?
C12 C7 C8 C9 -1.9(5) . . . . ?
C7 C8 C9 C10 1.4(5) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
C9 C10 C11 O2 -178.1(3) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
O2 C11 C12 C7 177.5(3) . . . . ?
C10 C11 C12 C7 -1.0(5) . . . . ?
C8 C7 C12 C11 1.7(5) . . . . ?
O1 C7 C12 C11 -175.8(3) . . . . ?
O2 C13 C14 C18 5.0(5) . . . . ?
O2 C13 C14 C15 -178.8(3) . . . . ?
C18 C14 C15 C16 -0.7(6) . . . . ?
C13 C14 C15 C16 -177.2(4) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 N2 0.3(6) . . . . ?
C15 C14 C18 N2 0.4(6) . . . . ?
C13 C14 C18 N2 176.8(3) . . . . ?
O4 C19 C20 C21 -9.8(4) . . . . ?
O3 C19 C20 C21 169.1(3) . . . . ?
O4 C19 C20 C25 170.3(3) . . . . ?
O3 C19 C20 C25 -10.7(4) . . . . ?
C25 C20 C21 C22 -0.4(4) . . . . ?
C19 C20 C21 C22 179.8(3) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C20 C21 C22 C26 -179.5(3) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C26 C22 C23 C24 -179.3(3) . . . . ?
C22 C23 C24 O7 178.3(3) . . . . ?
C22 C23 C24 C25 -2.1(5) . . . . ?
O7 C24 C25 C20 -178.2(3) . . . . ?
C23 C24 C25 C20 2.2(4) . . . . ?
C21 C20 C25 C24 -1.0(4) . . . . ?
C19 C20 C25 C24 178.9(3) . . . . ?
C23 C22 C26 O5 163.7(3) . . . . ?
C21 C22 C26 O5 -16.3(4) . . . . ?
C23 C22 C26 O6 -15.1(4) . . . . ?
C21 C22 C26 O6 165.0(3) . . . . ?
C4 C5 N1 C1 0.4(5) . . . . ?
C4 C5 N1 Cd1 -175.2(2) . . . . ?
C2 C1 N1 C5 -1.5(5) . . . . ?
C2 C1 N1 Cd1 174.8(3) . . . . ?
O6 Cd1 N1 C5 0.9(3) 1_455 . . . ?
O4 Cd1 N1 C5 -169.8(3) . . . . ?
O1W Cd1 N1 C5 -83.9(3) . . . . ?
N2 Cd1 N1 C5 98.5(3) 2_675 . . . ?
O3 Cd1 N1 C5 174.8(2) . . . . ?
O6 Cd1 N1 C1 -174.78(19) 1_455 . . . ?
O4 Cd1 N1 C1 14.5(2) . . . . ?
O1W Cd1 N1 C1 100.4(2) . . . . ?
N2 Cd1 N1 C1 -77.2(2) 2_675 . . . ?
O3 Cd1 N1 C1 -0.9(3) . . . . ?
C14 C18 N2 C17 0.2(5) . . . . ?
C14 C18 N2 Cd1 179.4(3) . . . 2_675 ?
C16 C17 N2 C18 -0.6(6) . . . . ?
C16 C17 N2 Cd1 -179.8(3) . . . 2_675 ?
C8 C7 O1 C6 7.3(4) . . . . ?
C12 C7 O1 C6 -175.3(3) . . . . ?
C2 C6 O1 C7 73.5(3) . . . . ?
C12 C11 O2 C13 4.9(6) . . . . ?
C10 C11 O2 C13 -176.5(3) . . . . ?
C14 C13 O2 C11 -168.4(3) . . . . ?
O4 C19 O3 Cd1 4.0(3) . . . . ?
C20 C19 O3 Cd1 -174.9(2) . . . . ?
O6 Cd1 O3 C19 -167.60(19) 1_455 . . . ?
O4 Cd1 O3 C19 -2.27(18) . . . . ?
N1 Cd1 O3 C19 17.1(2) . . . . ?
O1W Cd1 O3 C19 -80.50(19) . . . . ?
N2 Cd1 O3 C19 93.04(19) 2_675 . . . ?
O3 C19 O4 Cd1 -4.4(3) . . . . ?
C20 C19 O4 Cd1 174.5(2) . . . . ?
O6 Cd1 O4 C19 24.8(3) 1_455 . . . ?
N1 Cd1 O4 C19 -165.9(2) . . . . ?
O1W Cd1 O4 C19 106.3(2) . . . . ?
N2 Cd1 O4 C19 -81.1(2) 2_675 . . . ?
O3 Cd1 O4 C19 2.29(18) . . . . ?
O5 C26 O6 Cd1 -1.8(4) . . . 1_655 ?
C22 C26 O6 Cd1 176.83(19) . . . 1_655 ?

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
O1W H1WA O5 0.816(18) 1.87(2) 2.680(3) 171(4) 2_666
O1W H1WB O1 0.816(19) 2.08(2) 2.870(3) 162(4) 2_666
O7 H7 O3 0.809(19) 1.95(2) 2.744(3) 168(4) 2_665
C1 H1 O4 0.93 2.33 3.066(4) 136.0 .
C5 H5 O1W 0.93 2.54 3.454(4) 168.7 2_566
C18 H18 O3 0.93 2.60 3.274(4) 129.9 2_675

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 1009548'
#######################################################################
#
#                 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_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H21 Cd N3 O9'
_chemical_formula_sum            'C26 H21 Cd N3 O9'
_chemical_formula_weight         631.86

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'


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

_cell_length_a                   15.109(3)
_cell_length_b                   13.165(3)
_cell_length_c                   25.900(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.14(3)
_cell_angle_gamma                90.00
_cell_volume                     5036.7(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6301
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7682
_exptl_absorpt_correction_T_max  0.8361
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17497
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4424
_reflns_number_gt                3770
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT  A '
_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.
 ISOR, SIMU and DELU instructions were used to make the geometrical configurations 
 and displacement parameters reasonable for atoms O2, C11, C13. 
;

_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)+(0.0216P)²+8.1819P] 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         4424
_refine_ls_number_parameters     352
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.139
_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 0.504227(16) 0.414169(17) 0.402107(10) 0.03865(9) Uani 1 1 d . . .
C1 C 0.6019(2) 0.2030(3) 0.37668(14) 0.0458(9) Uani 1 1 d . . .
H1 H 0.5433 0.1827 0.3614 0.055 Uiso 1 1 calc R . .
C2 C 0.6721(3) 0.1375(3) 0.37391(14) 0.0482(9) Uani 1 1 d . . .
C3 C 0.7581(3) 0.1664(3) 0.39789(16) 0.0606(11) Uani 1 1 d . . .
H3 H 0.8070 0.1239 0.3972 0.073 Uiso 1 1 calc R . .
C4 C 0.7711(3) 0.2585(3) 0.42282(18) 0.0670(12) Uani 1 1 d . . .
H4 H 0.8289 0.2785 0.4398 0.080 Uiso 1 1 calc R . .
C5 C 0.6988(2) 0.3206(3) 0.42263(15) 0.0526(10) Uani 1 1 d . . .
H5 H 0.7090 0.3839 0.4388 0.063 Uiso 1 1 calc R . .
C6 C 0.6543(3) 0.0410(3) 0.34253(15) 0.0594(11) Uani 1 1 d . . .
H6A H 0.7050 -0.0053 0.3521 0.071 Uiso 1 1 calc R . .
H6B H 0.6003 0.0077 0.3488 0.071 Uiso 1 1 calc R . .
C7 C 0.6248(3) -0.0019(3) 0.25041(16) 0.0567(10) Uani 1 1 d . . .
C8 C 0.6087(3) 0.0347(4) 0.19971(18) 0.0753(13) Uani 1 1 d . . .
H8 H 0.6103 0.1042 0.1937 0.090 Uiso 1 1 calc R . .
C9 C 0.5903(4) -0.0310(4) 0.15791(19) 0.0845(15) Uani 1 1 d . . .
H9 H 0.5793 -0.0062 0.1235 0.101 Uiso 1 1 calc R . .
C10 C 0.5882(4) -0.1324(4) 0.16668(19) 0.0861(16) Uani 1 1 d . . .
H10 H 0.5747 -0.1771 0.1383 0.103 Uiso 1 1 calc R . .
C11 C 0.6059(4) -0.1687(3) 0.2168(2) 0.0821(14) Uani 1 1 d U . .
C12 C 0.6245(3) -0.1047(3) 0.26019(16) 0.0634(11) Uani 1 1 d . . .
H12 H 0.6363 -0.1301 0.2945 0.076 Uiso 1 1 calc R . .
C13 C 0.6370(4) -0.3262(3) 0.26599(17) 0.0802(14) Uani 1 1 d U . .
H13A H 0.6040 -0.3112 0.2934 0.096 Uiso 1 1 calc R . .
H13B H 0.7001 -0.3087 0.2789 0.096 Uiso 1 1 calc R . .
C14 C 0.6280(3) -0.4382(3) 0.25140(15) 0.0528(9) Uani 1 1 d . . .
C15 C 0.6607(3) -0.5143(4) 0.28661(16) 0.0617(11) Uani 1 1 d . . .
H15 H 0.6902 -0.4988 0.3210 0.074 Uiso 1 1 calc R . .
C16 C 0.6491(3) -0.6133(3) 0.27034(16) 0.0646(11) Uani 1 1 d . . .
H16 H 0.6714 -0.6659 0.2934 0.077 Uiso 1 1 calc R . .
C17 C 0.6041(3) -0.6343(3) 0.21949(16) 0.0556(10) Uani 1 1 d . . .
H17 H 0.5966 -0.7018 0.2089 0.067 Uiso 1 1 calc R . .
C18 C 0.5838(3) -0.4665(3) 0.20120(15) 0.0509(9) Uani 1 1 d . . .
H18 H 0.5614 -0.4152 0.1773 0.061 Uiso 1 1 calc R . .
C19 C 0.3405(2) 0.3338(3) 0.41978(14) 0.0442(8) Uani 1 1 d . . .
C20 C 0.2498(2) 0.3175(2) 0.43348(13) 0.0370(7) Uani 1 1 d . . .
C21 C 0.2161(2) 0.3863(2) 0.46504(14) 0.0439(8) Uani 1 1 d . . .
H21 H 0.2484 0.4449 0.4770 0.053 Uiso 1 1 calc R . .
C22 C 0.1343(2) 0.3670(3) 0.47838(14) 0.0434(8) Uani 1 1 d . . .
C23 C 0.0839(2) 0.2820(3) 0.46129(13) 0.0408(8) Uani 1 1 d . . .
H23 H 0.0283 0.2711 0.4705 0.049 Uiso 1 1 calc R . .
C24 C 0.1177(2) 0.2129(2) 0.43012(12) 0.0364(7) Uani 1 1 d . . .
C25 C 0.2006(2) 0.2302(2) 0.41685(12) 0.0368(7) Uani 1 1 d . . .
H25 H 0.2236 0.1827 0.3966 0.044 Uiso 1 1 calc R . .
C26 C 0.0675(3) 0.1152(3) 0.41425(13) 0.0451(9) Uani 1 1 d . . .
N1 N 0.61346(19) 0.2943(2) 0.40013(11) 0.0440(7) Uani 1 1 d . . .
N2 N 0.57102(19) -0.5620(2) 0.18491(12) 0.0467(7) Uani 1 1 d . . .
N3 N 0.1024(2) 0.4351(3) 0.51583(15) 0.0648(9) Uani 1 1 d . . .
O1 O 0.6425(2) 0.0707(2) 0.28888(11) 0.0738(9) Uani 1 1 d . . .
O2 O 0.6015(4) -0.2713(3) 0.22070(15) 0.1286(15) Uani 1 1 d U . .
O3 O 0.37089(18) 0.2726(2) 0.39237(12) 0.0622(7) Uani 1 1 d . . .
O4 O 0.38218(17) 0.4139(2) 0.43781(11) 0.0621(7) Uani 1 1 d . . .
O5 O 0.1460(2) 0.5117(3) 0.52947(17) 0.1098(14) Uani 1 1 d . . .
O6 O 0.0343(2) 0.4119(2) 0.53144(13) 0.0786(9) Uani 1 1 d . . .
O7 O 0.10827(18) 0.04507(19) 0.39648(11) 0.0563(7) Uani 1 1 d . . .
O8 O -0.01231(17) 0.1078(2) 0.42061(10) 0.0558(7) Uani 1 1 d . . .
O1W O 0.58354(16) 0.4209(2) 0.49278(9) 0.0528(6) Uani 1 1 d . . .
H1WA H 0.5605 0.3980 0.5177 0.063 Uiso 1 1 d R . .
H1WB H 0.5992 0.4770 0.5083 0.063 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.230(3) . ?
Cd1 N1 2.292(3) . ?
Cd1 N2 2.322(3) 2_665 ?
Cd1 O7 2.358(2) 3 ?
Cd1 O1W 2.403(2) . ?
Cd1 O8 2.616(3) 3 ?
C1 N1 1.342(4) . ?
C1 C2 1.380(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(5) . ?
C2 C6 1.502(5) . ?
C3 C4 1.368(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.344(4) . ?
C5 H5 0.9300 . ?
C6 O1 1.418(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O1 1.365(4) . ?
C7 C8 1.371(6) . ?
C7 C12 1.377(5) . ?
C8 C9 1.368(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.355(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.356(7) . ?
C10 H10 0.9300 . ?
C11 O2 1.358(6) . ?
C11 C12 1.385(6) . ?
C12 H12 0.9300 . ?
C13 O2 1.386(5) . ?
C13 C14 1.521(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.374(5) . ?
C14 C18 1.382(5) . ?
C15 C16 1.370(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(6) . ?
C16 H16 0.9300 . ?
C17 N2 1.331(5) . ?
C17 H17 0.9300 . ?
C18 N2 1.327(4) . ?
C18 H18 0.9300 . ?
C19 O3 1.226(4) . ?
C19 O4 1.266(4) . ?
C19 C20 1.501(5) . ?
C20 C21 1.387(5) . ?
C20 C25 1.388(4) . ?
C21 C22 1.374(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(5) . ?
C22 N3 1.475(5) . ?
C23 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(4) . ?
C24 C26 1.506(4) . ?
C25 H25 0.9300 . ?
C26 O7 1.250(4) . ?
C26 O8 1.255(4) . ?
N2 Cd1 2.322(3) 2_645 ?
N3 O5 1.216(4) . ?
N3 O6 1.220(4) . ?
O7 Cd1 2.358(2) 3_445 ?
O8 Cd1 2.616(3) 3_445 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8499 . ?

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 132.10(10) . . ?
O4 Cd1 N2 97.12(11) . 2_665 ?
N1 Cd1 N2 106.22(10) . 2_665 ?
O4 Cd1 O7 130.31(9) . 3 ?
N1 Cd1 O7 90.53(10) . 3 ?
N2 Cd1 O7 92.17(10) 2_665 3 ?
O4 Cd1 O1W 83.14(9) . . ?
N1 Cd1 O1W 80.44(9) . . ?
N2 Cd1 O1W 170.10(9) 2_665 . ?
O7 Cd1 O1W 80.30(9) 3 . ?
O4 Cd1 O8 78.83(9) . 3 ?
N1 Cd1 O8 140.55(9) . 3 ?
N2 Cd1 O8 89.99(9) 2_665 3 ?
O7 Cd1 O8 52.38(8) 3 3 ?
O1W Cd1 O8 80.33(8) . 3 ?
N1 C1 C2 123.7(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C6 121.6(3) . . ?
C1 C2 C6 120.3(3) . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O1 C6 C2 105.6(3) . . ?
O1 C6 H6A 110.6 . . ?
C2 C6 H6A 110.6 . . ?
O1 C6 H6B 110.6 . . ?
C2 C6 H6B 110.6 . . ?
H6A C6 H6B 108.8 . . ?
O1 C7 C8 114.9(4) . . ?
O1 C7 C12 124.1(4) . . ?
C8 C7 C12 120.9(4) . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 O2 114.8(4) . . ?
C10 C11 C12 121.9(5) . . ?
O2 C11 C12 123.3(5) . . ?
C7 C12 C11 117.1(4) . . ?
C7 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
O2 C13 C14 107.3(3) . . ?
O2 C13 H13A 110.3 . . ?
C14 C13 H13A 110.3 . . ?
O2 C13 H13B 110.3 . . ?
C14 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
C15 C14 C18 117.6(4) . . ?
C15 C14 C13 122.7(4) . . ?
C18 C14 C13 119.6(4) . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
N2 C17 C16 122.7(4) . . ?
N2 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N2 C18 C14 124.3(4) . . ?
N2 C18 H18 117.9 . . ?
C14 C18 H18 117.9 . . ?
O3 C19 O4 122.9(3) . . ?
O3 C19 C20 121.0(3) . . ?
O4 C19 C20 116.1(3) . . ?
C21 C20 C25 119.0(3) . . ?
C21 C20 C19 120.8(3) . . ?
C25 C20 C19 120.1(3) . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 122.5(3) . . ?
C23 C22 N3 118.1(3) . . ?
C21 C22 N3 119.2(3) . . ?
C22 C23 C24 118.4(3) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 C26 119.6(3) . . ?
C25 C24 C26 120.1(3) . . ?
C24 C25 C20 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
O7 C26 O8 123.6(3) . . ?
O7 C26 C24 118.2(3) . . ?
O8 C26 C24 118.2(3) . . ?
C1 N1 C5 116.7(3) . . ?
C1 N1 Cd1 127.0(2) . . ?
C5 N1 Cd1 116.3(2) . . ?
C18 N2 C17 117.1(3) . . ?
C18 N2 Cd1 116.4(2) . 2_645 ?
C17 N2 Cd1 126.5(3) . 2_645 ?
O5 N3 O6 123.7(4) . . ?
O5 N3 C22 117.6(4) . . ?
O6 N3 C22 118.7(3) . . ?
C7 O1 C6 119.1(3) . . ?
C11 O2 C13 124.5(4) . . ?
C19 O4 Cd1 103.8(2) . . ?
C26 O7 Cd1 97.5(2) . 3_445 ?
C26 O8 Cd1 85.4(2) . 3_445 ?
Cd1 O1W H1WA 121.9 . . ?
Cd1 O1W H1WB 121.7 . . ?
H1WA O1W H1WB 94.0 . . ?

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 C1 C2 C3 2.0(6) . . . . ?
N1 C1 C2 C6 -174.2(3) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C6 C2 C3 C4 175.4(4) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C3 C4 C5 N1 2.1(7) . . . . ?
C3 C2 C6 O1 -99.7(4) . . . . ?
C1 C2 C6 O1 76.3(5) . . . . ?
O1 C7 C8 C9 179.9(4) . . . . ?
C12 C7 C8 C9 1.3(7) . . . . ?
C7 C8 C9 C10 -0.2(8) . . . . ?
C8 C9 C10 C11 -1.1(9) . . . . ?
C9 C10 C11 O2 179.8(5) . . . . ?
C9 C10 C11 C12 1.4(9) . . . . ?
O1 C7 C12 C11 -179.5(4) . . . . ?
C8 C7 C12 C11 -1.1(7) . . . . ?
C10 C11 C12 C7 -0.3(8) . . . . ?
O2 C11 C12 C7 -178.5(5) . . . . ?
O2 C13 C14 C15 176.8(4) . . . . ?
O2 C13 C14 C18 -4.6(6) . . . . ?
C18 C14 C15 C16 0.9(6) . . . . ?
C13 C14 C15 C16 179.5(4) . . . . ?
C14 C15 C16 C17 -0.9(6) . . . . ?
C15 C16 C17 N2 0.1(6) . . . . ?
C15 C14 C18 N2 -0.1(6) . . . . ?
C13 C14 C18 N2 -178.8(4) . . . . ?
O3 C19 C20 C21 179.2(3) . . . . ?
O4 C19 C20 C21 -1.3(5) . . . . ?
O3 C19 C20 C25 2.5(5) . . . . ?
O4 C19 C20 C25 -177.9(3) . . . . ?
C25 C20 C21 C22 -0.9(5) . . . . ?
C19 C20 C21 C22 -177.6(3) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C20 C21 C22 N3 174.4(3) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
N3 C22 C23 C24 -174.1(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C22 C23 C24 C26 175.3(3) . . . . ?
C23 C24 C25 C20 -1.5(5) . . . . ?
C26 C24 C25 C20 -176.7(3) . . . . ?
C21 C20 C25 C24 1.9(5) . . . . ?
C19 C20 C25 C24 178.6(3) . . . . ?
C23 C24 C26 O7 -164.4(3) . . . . ?
C25 C24 C26 O7 10.8(5) . . . . ?
C23 C24 C26 O8 14.2(5) . . . . ?
C25 C24 C26 O8 -170.6(3) . . . . ?
C2 C1 N1 C5 -1.2(5) . . . . ?
C2 C1 N1 Cd1 175.2(3) . . . . ?
C4 C5 N1 C1 -0.9(6) . . . . ?
C4 C5 N1 Cd1 -177.7(3) . . . . ?
O4 Cd1 N1 C1 64.3(3) . . . . ?
N2 Cd1 N1 C1 -51.6(3) 2_665 . . . ?
O7 Cd1 N1 C1 -144.0(3) 3 . . . ?
O1W Cd1 N1 C1 135.9(3) . . . . ?
O8 Cd1 N1 C1 -162.3(2) 3 . . . ?
O4 Cd1 N1 C5 -119.3(3) . . . . ?
N2 Cd1 N1 C5 124.8(3) 2_665 . . . ?
O7 Cd1 N1 C5 32.4(3) 3 . . . ?
O1W Cd1 N1 C5 -47.7(3) . . . . ?
O8 Cd1 N1 C5 14.1(3) 3 . . . ?
C14 C18 N2 C17 -0.6(6) . . . . ?
C14 C18 N2 Cd1 -179.2(3) . . . 2_645 ?
C16 C17 N2 C18 0.6(6) . . . . ?
C16 C17 N2 Cd1 179.1(3) . . . 2_645 ?
C23 C22 N3 O5 -177.8(4) . . . . ?
C21 C22 N3 O5 7.0(6) . . . . ?
C23 C22 N3 O6 2.3(5) . . . . ?
C21 C22 N3 O6 -172.9(4) . . . . ?
C8 C7 O1 C6 176.0(4) . . . . ?
C12 C7 O1 C6 -5.4(6) . . . . ?
C2 C6 O1 C7 -179.8(3) . . . . ?
C10 C11 O2 C13 164.0(6) . . . . ?
C12 C11 O2 C13 -17.6(9) . . . . ?
C14 C13 O2 C11 -173.0(5) . . . . ?
O3 C19 O4 Cd1 4.7(4) . . . . ?
C20 C19 O4 Cd1 -174.9(2) . . . . ?
N1 Cd1 O4 C19 -52.7(3) . . . . ?
N2 Cd1 O4 C19 66.8(2) 2_665 . . . ?
O7 Cd1 O4 C19 165.8(2) 3 . . . ?
O1W Cd1 O4 C19 -123.1(2) . . . . ?
O8 Cd1 O4 C19 155.4(2) 3 . . . ?
O8 C26 O7 Cd1 -11.9(4) . . . 3_445 ?
C24 C26 O7 Cd1 166.6(2) . . . 3_445 ?
O7 C26 O8 Cd1 10.6(3) . . . 3_445 ?
C24 C26 O8 Cd1 -167.8(3) . . . 3_445 ?

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
O1W H1WA O8 0.85 1.89 2.711(3) 161.2 7_556
O1W H1WB O4 0.85 1.98 2.799(4) 161.2 5_666
C5 H5 O5 0.93 2.57 3.269(5) 132.2 5_666
C15 H15 O7 0.93 2.59 3.207(5) 124.2 3_545
C18 H18 O8 0.93 2.51 3.262(5) 138.6 4_545

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.058
_database_code_depnum_ccdc_archive 'CCDC 1009549'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H43 Cd2 N4 O12'
_chemical_formula_sum            'C54 H43 Cd2 N4 O12'
_chemical_formula_weight         1164.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
_symmetry_space_group_name_HALL  '-P 1'

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

_cell_length_a                   10.293(2)
_cell_length_b                   13.662(3)
_cell_length_c                   16.976(3)
_cell_angle_alpha                84.12(3)
_cell_angle_beta                 78.31(3)
_cell_angle_gamma                84.81(3)
_cell_volume                     2319.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4234
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.51

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1174
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7233
_exptl_absorpt_correction_T_max  0.8658
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15904
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8108
_reflns_number_gt                6272
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT  A '
_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.
 ISOR, SIMU and DELU instructions were used to make the geometrical configurations 
 and displacement parameters reasonable for atoms O11, C42, C43. 
;

_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)+(0.0943P)²+0.7652P] 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         8108
_refine_ls_number_parameters     651
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.030
_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 0.12360(3) 0.42171(3) 0.83682(2) 0.03003(14) Uani 1 1 d . . .
Cd2 Cd 0.89462(3) 0.41808(3) 0.67445(2) 0.03130(14) Uani 1 1 d . . .
C1 C 0.1524(6) 0.6456(5) 0.7696(4) 0.0438(14) Uani 1 1 d . . .
H1 H 0.2129 0.6135 0.7304 0.053 Uiso 1 1 calc R . .
C2 C 0.1376(6) 0.7462(5) 0.7622(4) 0.0480(15) Uani 1 1 d . . .
H2 H 0.1906 0.7817 0.7200 0.058 Uiso 1 1 calc R . .
C3 C 0.0445(7) 0.7949(5) 0.8172(4) 0.0499(16) Uani 1 1 d . . .
H3 H 0.0318 0.8634 0.8118 0.060 Uiso 1 1 calc R . .
C4 C -0.0293(6) 0.7408(4) 0.8803(4) 0.0434(14) Uani 1 1 d . . .
C5 C -0.0068(5) 0.6394(4) 0.8848(3) 0.0370(13) Uani 1 1 d . . .
H5 H -0.0568 0.6026 0.9276 0.044 Uiso 1 1 calc R . .
C6 C -0.1389(8) 0.7885(5) 0.9410(4) 0.064(2) Uani 1 1 d . . .
H6A H -0.2248 0.7782 0.9293 0.076 Uiso 1 1 calc R . .
H6B H -0.1355 0.7584 0.9949 0.076 Uiso 1 1 calc R . .
C7 C -0.2111(6) 0.9460(4) 0.9893(4) 0.0456(15) Uani 1 1 d . . .
C8 C -0.3309(6) 0.9142(5) 1.0335(4) 0.0477(15) Uani 1 1 d . . .
H8 H -0.3571 0.8517 1.0301 0.057 Uiso 1 1 calc R . .
C9 C -0.4110(6) 0.9814(5) 1.0836(4) 0.0479(15) Uani 1 1 d . . .
C10 C -0.3721(7) 1.0746(5) 1.0864(5) 0.0601(19) Uani 1 1 d . . .
H10 H -0.4269 1.1188 1.1186 0.072 Uiso 1 1 calc R . .
C11 C -0.2526(7) 1.1024(5) 1.0416(5) 0.0595(18) Uani 1 1 d . . .
H11 H -0.2261 1.1649 1.0449 0.071 Uiso 1 1 calc R . .
C12 C -0.1709(7) 1.0386(5) 0.9917(4) 0.0560(17) Uani 1 1 d . . .
H12 H -0.0908 1.0580 0.9605 0.067 Uiso 1 1 calc R . .
C13 C -0.5765(6) 0.8659(5) 1.1329(4) 0.0501(16) Uani 1 1 d . . .
H13A H -0.5100 0.8146 1.1450 0.060 Uiso 1 1 calc R . .
H13B H -0.5951 0.8573 1.0804 0.060 Uiso 1 1 calc R . .
C14 C -0.7009(6) 0.8585(4) 1.1960(4) 0.0401(13) Uani 1 1 d . . .
C15 C -0.7777(7) 0.9389(5) 1.2276(5) 0.063(2) Uani 1 1 d . . .
H15 H -0.7526 1.0026 1.2105 0.076 Uiso 1 1 calc R . .
C16 C -0.8902(7) 0.9242(5) 1.2839(5) 0.066(2) Uani 1 1 d . . .
H16 H -0.9422 0.9780 1.3055 0.079 Uiso 1 1 calc R . .
C17 C -0.9278(6) 0.8290(5) 1.3093(4) 0.0504(16) Uani 1 1 d . . .
H17 H -1.0067 0.8202 1.3463 0.061 Uiso 1 1 calc R . .
C18 C -0.7419(6) 0.7681(5) 1.2266(4) 0.0453(15) Uani 1 1 d . . .
H18 H -0.6879 0.7137 1.2078 0.054 Uiso 1 1 calc R . .
C19 C 0.1823(5) 0.4042(4) 0.6315(3) 0.0316(12) Uani 1 1 d . . .
C20 C 0.3227(5) 0.3929(4) 0.5834(3) 0.0283(11) Uani 1 1 d . . .
C21 C 0.4285(5) 0.4121(4) 0.6169(3) 0.0283(11) Uani 1 1 d . . .
H21 H 0.4139 0.4332 0.6686 0.034 Uiso 1 1 calc R . .
C22 C 0.5583(5) 0.3991(4) 0.5718(3) 0.0288(11) Uani 1 1 d . . .
C23 C 0.5781(5) 0.3714(4) 0.4944(3) 0.0325(12) Uani 1 1 d . . .
H23 H 0.6643 0.3646 0.4645 0.039 Uiso 1 1 calc R . .
C24 C 0.4721(5) 0.3533(4) 0.4600(3) 0.0322(12) Uani 1 1 d . . .
C25 C 0.3448(5) 0.3637(4) 0.5054(3) 0.0304(11) Uani 1 1 d . . .
H25 H 0.2729 0.3510 0.4834 0.037 Uiso 1 1 calc R . .
C26 C 0.6758(5) 0.4139(4) 0.6090(3) 0.0308(12) Uani 1 1 d . . .
C27 C 0.4970(6) 0.3273(5) 0.3738(3) 0.0425(14) Uani 1 1 d . . .
H27A H 0.4235 0.2939 0.3653 0.064 Uiso 1 1 calc R . .
H27B H 0.5771 0.2850 0.3631 0.064 Uiso 1 1 calc R . .
H27C H 0.5063 0.3866 0.3381 0.064 Uiso 1 1 calc R . .
C28 C 0.3425(5) 0.4131(4) 0.9039(3) 0.0323(12) Uani 1 1 d . . .
C29 C 0.4629(5) 0.3984(4) 0.9425(3) 0.0285(11) Uani 1 1 d . . .
C30 C 0.4493(5) 0.3704(4) 1.0243(3) 0.0286(11) Uani 1 1 d . . .
H30 H 0.3648 0.3613 1.0549 0.034 Uiso 1 1 calc R . .
C31 C 0.5589(5) 0.3554(4) 1.0625(3) 0.0298(11) Uani 1 1 d . . .
C32 C 0.6841(5) 0.3675(4) 1.0146(3) 0.0292(11) Uani 1 1 d . . .
H32 H 0.7586 0.3574 1.0384 0.035 Uiso 1 1 calc R . .
C33 C 0.7004(5) 0.3940(4) 0.9326(3) 0.0270(11) Uani 1 1 d . . .
C34 C 0.5900(5) 0.4113(3) 0.8963(3) 0.0269(11) Uani 1 1 d . . .
H34 H 0.6006 0.4312 0.8414 0.032 Uiso 1 1 calc R . .
C35 C 0.8386(5) 0.4045(4) 0.8836(3) 0.0315(12) Uani 1 1 d . . .
C36 C 0.5406(6) 0.3310(5) 1.1521(3) 0.0427(14) Uani 1 1 d . . .
H36A H 0.6153 0.2892 1.1643 0.064 Uiso 1 1 calc R . .
H36B H 0.4606 0.2976 1.1710 0.064 Uiso 1 1 calc R . .
H36C H 0.5343 0.3908 1.1783 0.064 Uiso 1 1 calc R . .
C37 C 0.8092(6) 0.6396(5) 0.7089(4) 0.0453(15) Uani 1 1 d . . .
H37 H 0.7514 0.6053 0.7495 0.054 Uiso 1 1 calc R . .
C38 C 0.7998(6) 0.7409(5) 0.7039(4) 0.0550(17) Uani 1 1 d . . .
H38 H 0.7361 0.7745 0.7404 0.066 Uiso 1 1 calc R . .
C39 C 0.8850(7) 0.7921(5) 0.6444(4) 0.0508(16) Uani 1 1 d . . .
H39 H 0.8785 0.8607 0.6399 0.061 Uiso 1 1 calc R . .
C40 C 0.9802(6) 0.7414(4) 0.5916(4) 0.0423(14) Uani 1 1 d . . .
C41 C 0.9825(5) 0.6401(4) 0.6000(3) 0.0399(13) Uani 1 1 d . . .
H41 H 1.0454 0.6050 0.5641 0.048 Uiso 1 1 calc R . .
C42 C 1.0801(7) 0.7935(5) 0.5285(4) 0.0580(17) Uani 1 1 d U . .
H42A H 1.1540 0.7477 0.5082 0.070 Uiso 1 1 calc R . .
H42B H 1.0396 0.8216 0.4837 0.070 Uiso 1 1 calc R . .
C43 C 1.2126(7) 0.9325(5) 0.5191(4) 0.0598(18) Uani 1 1 d U . .
C44 C 1.2079(8) 1.0245(5) 0.5458(5) 0.066(2) Uani 1 1 d . . .
H44 H 1.1465 1.0414 0.5914 0.079 Uiso 1 1 calc R . .
C45 C 1.2945(8) 1.0912(6) 0.5048(5) 0.072(2) Uani 1 1 d . . .
H45 H 1.2896 1.1542 0.5218 0.086 Uiso 1 1 calc R . .
C46 C 1.3885(7) 1.0663(5) 0.4388(5) 0.062(2) Uani 1 1 d . . .
H46 H 1.4478 1.1116 0.4115 0.075 Uiso 1 1 calc R . .
C47 C 1.3935(6) 0.9732(5) 0.4137(4) 0.0527(17) Uani 1 1 d . . .
C48 C 1.3065(7) 0.9040(5) 0.4522(4) 0.0568(18) Uani 1 1 d . . .
H48 H 1.3104 0.8415 0.4345 0.068 Uiso 1 1 calc R . .
C49 C 1.5294(7) 0.8558(5) 0.3317(4) 0.0518(16) Uani 1 1 d . . .
H49A H 1.4596 0.8300 0.3108 0.062 Uiso 1 1 calc R . .
H49B H 1.5406 0.8159 0.3809 0.062 Uiso 1 1 calc R . .
C50 C 1.6567(6) 0.8515(4) 0.2708(4) 0.0454(15) Uani 1 1 d . . .
C51 C 1.7353(7) 0.9282(5) 0.2447(4) 0.0533(17) Uani 1 1 d . . .
H51 H 1.7091 0.9899 0.2635 0.064 Uiso 1 1 calc R . .
C52 C 1.8555(7) 0.9144(5) 0.1896(4) 0.0567(17) Uani 1 1 d . . .
C53 C 1.8912(6) 0.8206(5) 0.1645(4) 0.0472(15) Uani 1 1 d . . .
H53 H 1.9718 0.8099 0.1291 0.057 Uiso 1 1 calc R . .
C54 C 1.7000(6) 0.7628(4) 0.2399(3) 0.0412(14) Uani 1 1 d . . .
H54 H 1.6452 0.7109 0.2556 0.049 Uiso 1 1 calc R . .
N1 N 0.0822(4) 0.5915(3) 0.8316(3) 0.0347(10) Uani 1 1 d . . .
N2 N -0.8534(5) 0.7499(4) 1.2816(3) 0.0423(12) Uani 1 1 d . . .
N3 N 0.8992(4) 0.5891(4) 0.6572(3) 0.0374(11) Uani 1 1 d . . .
N4 N 1.8156(5) 0.7451(3) 0.1887(3) 0.0394(11) Uani 1 1 d . . .
O1 O -0.1236(5) 0.8884(3) 0.9375(3) 0.0652(14) Uani 1 1 d . . .
O2 O -0.5293(4) 0.9590(3) 1.1325(3) 0.0612(13) Uani 1 1 d . . .
O3 O 0.1601(4) 0.4450(3) 0.6955(2) 0.0397(9) Uani 1 1 d . . .
O4 O 0.0927(4) 0.3711(3) 0.6025(3) 0.0509(11) Uani 1 1 d . . .
O5 O 0.6581(4) 0.4381(3) 0.6791(2) 0.0404(9) Uani 1 1 d . . .
O6 O 0.7907(4) 0.3987(3) 0.5664(2) 0.0444(10) Uani 1 1 d . . .
O7 O 0.2312(3) 0.4018(3) 0.9483(2) 0.0405(9) Uani 1 1 d . . .
O8 O 0.3570(4) 0.4351(3) 0.8296(2) 0.0409(9) Uani 1 1 d . . .
O9 O 0.9341(4) 0.3796(3) 0.9192(3) 0.0501(11) Uani 1 1 d . . .
O10 O 0.8537(4) 0.4387(3) 0.8115(2) 0.0423(10) Uani 1 1 d . . .
O11 O 1.1246(6) 0.8679(4) 0.5648(3) 0.0852(16) Uani 1 1 d U . .
O12 O 1.4940(5) 0.9547(3) 0.3483(3) 0.0733(16) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O9 2.242(4) 1_455 ?
Cd1 N1 2.316(5) . ?
Cd1 O3 2.345(4) . ?
Cd1 O7 2.361(4) . ?
Cd1 N4 2.369(5) 2_766 ?
Cd1 O8 2.403(4) . ?
Cd1 C28 2.712(5) . ?
Cd2 O4 2.230(4) 1_655 ?
Cd2 O10 2.320(4) . ?
Cd2 N3 2.328(5) . ?
Cd2 O6 2.351(4) . ?
Cd2 N2 2.387(5) 2_567 ?
Cd2 O5 2.411(4) . ?
Cd2 C26 2.713(5) . ?
C1 N1 1.343(7) . ?
C1 C2 1.365(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(8) . ?
C4 C6 1.514(8) . ?
C5 N1 1.327(7) . ?
C5 H5 0.9300 . ?
C6 O1 1.383(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.373(9) . ?
C7 O1 1.377(7) . ?
C7 C8 1.388(9) . ?
C8 C9 1.408(9) . ?
C8 H8 0.9300 . ?
C9 O2 1.368(8) . ?
C9 C10 1.378(9) . ?
C10 C11 1.371(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O2 1.402(8) . ?
C13 C14 1.497(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C18 1.359(8) . ?
C14 C15 1.383(9) . ?
C15 C16 1.360(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(10) . ?
C16 H16 0.9300 . ?
C17 N2 1.335(7) . ?
C17 H17 0.9300 . ?
C18 N2 1.350(7) . ?
C18 H18 0.9300 . ?
C19 O3 1.242(6) . ?
C19 O4 1.265(6) . ?
C19 C20 1.512(7) . ?
C20 C21 1.383(7) . ?
C20 C25 1.391(7) . ?
C21 C22 1.404(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(7) . ?
C22 C26 1.510(7) . ?
C23 C24 1.389(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(7) . ?
C24 C27 1.507(7) . ?
C25 H25 0.9300 . ?
C26 O5 1.241(6) . ?
C26 O6 1.267(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O8 1.249(7) . ?
C28 O7 1.251(6) . ?
C28 C29 1.503(7) . ?
C29 C30 1.384(7) . ?
C29 C34 1.399(7) . ?
C30 C31 1.401(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.391(7) . ?
C31 C36 1.500(7) . ?
C32 C33 1.382(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.391(7) . ?
C33 C35 1.506(7) . ?
C34 H34 0.9300 . ?
C35 O10 1.249(6) . ?
C35 O9 1.259(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N3 1.337(7) . ?
C37 C38 1.373(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.374(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.376(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.375(8) . ?
C40 C42 1.497(9) . ?
C41 N3 1.340(7) . ?
C41 H41 0.9300 . ?
C42 O11 1.396(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.372(10) . ?
C43 O11 1.385(8) . ?
C43 C48 1.398(9) . ?
C44 C45 1.370(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.374(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.375(9) . ?
C46 H46 0.9300 . ?
C47 O12 1.382(8) . ?
C47 C48 1.383(9) . ?
C48 H48 0.9300 . ?
C49 O12 1.408(7) . ?
C49 C50 1.497(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.365(9) . ?
C50 C54 1.372(8) . ?
C51 C52 1.402(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.387(9) . ?
C53 N4 1.329(8) . ?
C53 H53 0.9300 . ?
C54 N4 1.341(7) . ?
C54 H54 0.9300 . ?
N2 Cd2 2.387(5) 2_567 ?
N4 Cd1 2.369(5) 2_766 ?
O4 Cd2 2.230(4) 1_455 ?
O9 Cd1 2.242(4) 1_655 ?

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
O9 Cd1 N1 98.47(16) 1_455 . ?
O9 Cd1 O3 126.18(15) 1_455 . ?
N1 Cd1 O3 84.88(15) . . ?
O9 Cd1 O7 89.48(14) 1_455 . ?
N1 Cd1 O7 97.99(15) . . ?
O3 Cd1 O7 143.61(13) . . ?
O9 Cd1 N4 91.04(17) 1_455 2_766 ?
N1 Cd1 N4 167.33(16) . 2_766 ?
O3 Cd1 N4 82.75(15) . 2_766 ?
O7 Cd1 N4 90.40(15) . 2_766 ?
O9 Cd1 O8 144.00(14) 1_455 . ?
N1 Cd1 O8 91.58(15) . . ?
O3 Cd1 O8 88.96(14) . . ?
O7 Cd1 O8 54.80(13) . . ?
N4 Cd1 O8 85.50(16) 2_766 . ?
O9 Cd1 C28 116.67(16) 1_455 . ?
N1 Cd1 C28 96.64(16) . . ?
O3 Cd1 C28 116.19(15) . . ?
O7 Cd1 C28 27.44(15) . . ?
N4 Cd1 C28 86.43(16) 2_766 . ?
O8 Cd1 C28 27.41(15) . . ?
O4 Cd2 O10 124.43(15) 1_655 . ?
O4 Cd2 N3 101.35(17) 1_655 . ?
O10 Cd2 N3 85.07(16) . . ?
O4 Cd2 O6 91.06(14) 1_655 . ?
O10 Cd2 O6 143.29(13) . . ?
N3 Cd2 O6 97.83(16) . . ?
O4 Cd2 N2 90.56(16) 1_655 2_567 ?
O10 Cd2 N2 84.25(16) . 2_567 ?
N3 Cd2 N2 167.18(16) . 2_567 ?
O6 Cd2 N2 86.58(17) . 2_567 ?
O4 Cd2 O5 145.81(14) 1_655 . ?
O10 Cd2 O5 88.70(14) . . ?
N3 Cd2 O5 88.54(15) . . ?
O6 Cd2 O5 54.98(13) . . ?
N2 Cd2 O5 84.14(15) 2_567 . ?
O4 Cd2 C26 118.64(15) 1_655 . ?
O10 Cd2 C26 115.60(15) . . ?
N3 Cd2 C26 94.84(16) . . ?
O6 Cd2 C26 27.82(14) . . ?
N2 Cd2 C26 83.43(16) 2_567 . ?
O5 Cd2 C26 27.23(14) . . ?
N1 C1 C2 122.1(6) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 119.9(6) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 118.8(6) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 118.0(5) . . ?
C3 C4 C6 122.0(5) . . ?
C5 C4 C6 119.8(5) . . ?
N1 C5 C4 123.6(5) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
O1 C6 C4 109.7(5) . . ?
O1 C6 H6A 109.7 . . ?
C4 C6 H6A 109.7 . . ?
O1 C6 H6B 109.7 . . ?
C4 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C12 C7 O1 114.0(6) . . ?
C12 C7 C8 123.0(6) . . ?
O1 C7 C8 123.0(6) . . ?
C7 C8 C9 116.8(6) . . ?
C7 C8 H8 121.6 . . ?
C9 C8 H8 121.6 . . ?
O2 C9 C10 116.0(6) . . ?
O2 C9 C8 123.2(6) . . ?
C10 C9 C8 120.8(6) . . ?
C11 C10 C9 120.2(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.9(7) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 118.4(6) . . ?
C7 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
O2 C13 C14 108.4(5) . . ?
O2 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O2 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C18 C14 C15 116.5(6) . . ?
C18 C14 C13 119.4(5) . . ?
C15 C14 C13 124.1(6) . . ?
C16 C15 C14 119.4(7) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.2(7) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
N2 C17 C16 121.6(6) . . ?
N2 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
N2 C18 C14 126.2(5) . . ?
N2 C18 H18 116.9 . . ?
C14 C18 H18 116.9 . . ?
O3 C19 O4 123.6(5) . . ?
O3 C19 C20 119.9(5) . . ?
O4 C19 C20 116.5(5) . . ?
C21 C20 C25 120.3(5) . . ?
C21 C20 C19 119.9(5) . . ?
C25 C20 C19 119.8(4) . . ?
C20 C21 C22 118.9(5) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 C26 120.1(5) . . ?
C21 C22 C26 119.9(5) . . ?
C22 C23 C24 121.3(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 118.6(5) . . ?
C25 C24 C27 121.5(5) . . ?
C23 C24 C27 119.9(5) . . ?
C24 C25 C20 120.9(5) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
O5 C26 O6 122.4(5) . . ?
O5 C26 C22 120.3(5) . . ?
O6 C26 C22 117.3(5) . . ?
O5 C26 Cd2 62.7(3) . . ?
O6 C26 Cd2 60.0(3) . . ?
C22 C26 Cd2 173.4(4) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O8 C28 O7 122.6(5) . . ?
O8 C28 C29 119.4(5) . . ?
O7 C28 C29 117.9(5) . . ?
O8 C28 Cd1 62.4(3) . . ?
O7 C28 Cd1 60.4(3) . . ?
C29 C28 Cd1 174.9(4) . . ?
C30 C29 C34 119.1(4) . . ?
C30 C29 C28 120.3(5) . . ?
C34 C29 C28 120.6(5) . . ?
C29 C30 C31 122.1(5) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C32 C31 C30 117.4(5) . . ?
C32 C31 C36 121.6(5) . . ?
C30 C31 C36 120.9(5) . . ?
C33 C32 C31 121.7(5) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 120.0(5) . . ?
C32 C33 C35 119.3(4) . . ?
C34 C33 C35 120.7(5) . . ?
C33 C34 C29 119.7(5) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?
O10 C35 O9 123.2(5) . . ?
O10 C35 C33 119.7(4) . . ?
O9 C35 C33 117.0(5) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C38 121.7(6) . . ?
N3 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C39 119.5(6) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 119.7(6) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 117.4(6) . . ?
C41 C40 C42 120.9(6) . . ?
C39 C40 C42 121.7(6) . . ?
N3 C41 C40 123.7(5) . . ?
N3 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
O11 C42 C40 107.3(5) . . ?
O11 C42 H42A 110.2 . . ?
C40 C42 H42A 110.2 . . ?
O11 C42 H42B 110.2 . . ?
C40 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
C44 C43 O11 116.4(6) . . ?
C44 C43 C48 121.5(7) . . ?
O11 C43 C48 122.0(6) . . ?
C45 C44 C43 119.5(7) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.9(7) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C47 118.9(7) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C46 C47 O12 114.3(6) . . ?
C46 C47 C48 122.3(7) . . ?
O12 C47 C48 123.4(6) . . ?
C47 C48 C43 116.9(6) . . ?
C47 C48 H48 121.5 . . ?
C43 C48 H48 121.5 . . ?
O12 C49 C50 108.8(5) . . ?
O12 C49 H49A 109.9 . . ?
C50 C49 H49A 109.9 . . ?
O12 C49 H49B 109.9 . . ?
C50 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
C51 C50 C54 117.0(6) . . ?
C51 C50 C49 125.4(6) . . ?
C54 C50 C49 117.6(6) . . ?
C50 C51 C52 120.3(6) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 117.5(6) . . ?
N4 C53 C52 123.1(6) . . ?
N4 C53 H53 118.5 . . ?
C52 C53 H53 118.5 . . ?
N4 C54 C50 124.9(6) . . ?
N4 C54 H54 117.5 . . ?
C50 C54 H54 117.5 . . ?
C5 N1 C1 117.5(5) . . ?
C5 N1 Cd1 124.8(4) . . ?
C1 N1 Cd1 117.7(4) . . ?
C17 N2 C18 116.0(5) . . ?
C17 N2 Cd2 125.9(4) . 2_567 ?
C18 N2 Cd2 118.0(4) . 2_567 ?
C37 N3 C41 118.0(5) . . ?
C37 N3 Cd2 116.2(4) . . ?
C41 N3 Cd2 125.8(4) . . ?
C53 N4 C54 117.1(5) . . ?
C53 N4 Cd1 126.1(4) . 2_766 ?
C54 N4 Cd1 116.3(4) . 2_766 ?
C7 O1 C6 119.5(5) . . ?
C9 O2 C13 119.6(5) . . ?
C19 O3 Cd1 145.9(4) . . ?
C19 O4 Cd2 108.7(4) . 1_455 ?
C26 O5 Cd2 90.1(3) . . ?
C26 O6 Cd2 92.2(3) . . ?
C28 O7 Cd1 92.1(3) . . ?
C28 O8 Cd1 90.2(3) . . ?
C35 O9 Cd1 108.9(4) . 1_655 ?
C35 O10 Cd2 151.3(4) . . ?
C43 O11 C42 120.1(5) . . ?
C47 O12 C49 118.1(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 C1 C2 C3 -3.0(10) . . . . ?
C1 C2 C3 C4 2.0(10) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C2 C3 C4 C6 -176.7(7) . . . . ?
C3 C4 C5 N1 0.0(9) . . . . ?
C6 C4 C5 N1 176.2(6) . . . . ?
C3 C4 C6 O1 -18.0(10) . . . . ?
C5 C4 C6 O1 165.9(6) . . . . ?
C12 C7 C8 C9 -1.4(10) . . . . ?
O1 C7 C8 C9 -179.5(6) . . . . ?
C7 C8 C9 O2 -177.7(6) . . . . ?
C7 C8 C9 C10 1.5(10) . . . . ?
O2 C9 C10 C11 177.6(6) . . . . ?
C8 C9 C10 C11 -1.6(11) . . . . ?
C9 C10 C11 C12 1.6(12) . . . . ?
O1 C7 C12 C11 179.6(6) . . . . ?
C8 C7 C12 C11 1.3(11) . . . . ?
C10 C11 C12 C7 -1.4(11) . . . . ?
O2 C13 C14 C18 -158.7(6) . . . . ?
O2 C13 C14 C15 19.6(9) . . . . ?
C18 C14 C15 C16 -2.6(11) . . . . ?
C13 C14 C15 C16 179.1(7) . . . . ?
C14 C15 C16 C17 -0.2(13) . . . . ?
C15 C16 C17 N2 2.3(12) . . . . ?
C15 C14 C18 N2 3.6(10) . . . . ?
C13 C14 C18 N2 -177.9(6) . . . . ?
O3 C19 C20 C21 11.1(7) . . . . ?
O4 C19 C20 C21 -169.4(5) . . . . ?
O3 C19 C20 C25 -168.6(5) . . . . ?
O4 C19 C20 C25 11.0(7) . . . . ?
C25 C20 C21 C22 -1.6(8) . . . . ?
C19 C20 C21 C22 178.7(4) . . . . ?
C20 C21 C22 C23 2.4(8) . . . . ?
C20 C21 C22 C26 -176.5(4) . . . . ?
C21 C22 C23 C24 -1.7(8) . . . . ?
C26 C22 C23 C24 177.3(5) . . . . ?
C22 C23 C24 C25 0.0(8) . . . . ?
C22 C23 C24 C27 177.3(5) . . . . ?
C23 C24 C25 C20 0.8(8) . . . . ?
C27 C24 C25 C20 -176.4(5) . . . . ?
C21 C20 C25 C24 0.0(8) . . . . ?
C19 C20 C25 C24 179.7(5) . . . . ?
C23 C22 C26 O5 -179.4(5) . . . . ?
C21 C22 C26 O5 -0.5(8) . . . . ?
C23 C22 C26 O6 -0.8(8) . . . . ?
C21 C22 C26 O6 178.2(5) . . . . ?
C23 C22 C26 Cd2 -64(3) . . . . ?
C21 C22 C26 Cd2 115(3) . . . . ?
O4 Cd2 C26 O5 177.0(3) 1_655 . . . ?
O10 Cd2 C26 O5 9.6(4) . . . . ?
N3 Cd2 C26 O5 -77.3(3) . . . . ?
O6 Cd2 C26 O5 -174.9(5) . . . . ?
N2 Cd2 C26 O5 90.0(3) 2_567 . . . ?
O4 Cd2 C26 O6 -8.1(4) 1_655 . . . ?
O10 Cd2 C26 O6 -175.5(3) . . . . ?
N3 Cd2 C26 O6 97.6(3) . . . . ?
N2 Cd2 C26 O6 -95.1(3) 2_567 . . . ?
O5 Cd2 C26 O6 174.9(5) . . . . ?
O4 Cd2 C26 C22 59(3) 1_655 . . . ?
O10 Cd2 C26 C22 -109(3) . . . . ?
N3 Cd2 C26 C22 164(3) . . . . ?
O6 Cd2 C26 C22 67(3) . . . . ?
N2 Cd2 C26 C22 -28(3) 2_567 . . . ?
O5 Cd2 C26 C22 -118(3) . . . . ?
O9 Cd1 C28 O8 176.5(3) 1_455 . . . ?
N1 Cd1 C28 O8 -80.6(3) . . . . ?
O3 Cd1 C28 O8 7.0(4) . . . . ?
O7 Cd1 C28 O8 -175.1(5) . . . . ?
N4 Cd1 C28 O8 87.1(3) 2_766 . . . ?
O9 Cd1 C28 O7 -8.4(4) 1_455 . . . ?
N1 Cd1 C28 O7 94.6(3) . . . . ?
O3 Cd1 C28 O7 -177.9(3) . . . . ?
N4 Cd1 C28 O7 -97.8(3) 2_766 . . . ?
O8 Cd1 C28 O7 175.1(5) . . . . ?
O9 Cd1 C28 C29 65(4) 1_455 . . . ?
N1 Cd1 C28 C29 168(4) . . . . ?
O3 Cd1 C28 C29 -105(4) . . . . ?
O7 Cd1 C28 C29 73(4) . . . . ?
N4 Cd1 C28 C29 -25(4) 2_766 . . . ?
O8 Cd1 C28 C29 -112(4) . . . . ?
O8 C28 C29 C30 -177.6(5) . . . . ?
O7 C28 C29 C30 1.9(8) . . . . ?
Cd1 C28 C29 C30 -68(4) . . . . ?
O8 C28 C29 C34 1.3(8) . . . . ?
O7 C28 C29 C34 -179.1(5) . . . . ?
Cd1 C28 C29 C34 111(4) . . . . ?
C34 C29 C30 C31 0.6(8) . . . . ?
C28 C29 C30 C31 179.5(5) . . . . ?
C29 C30 C31 C32 -1.4(8) . . . . ?
C29 C30 C31 C36 176.2(5) . . . . ?
C30 C31 C32 C33 0.5(8) . . . . ?
C36 C31 C32 C33 -177.2(5) . . . . ?
C31 C32 C33 C34 1.3(8) . . . . ?
C31 C32 C33 C35 -179.1(5) . . . . ?
C32 C33 C34 C29 -2.1(7) . . . . ?
C35 C33 C34 C29 178.3(4) . . . . ?
C30 C29 C34 C33 1.2(7) . . . . ?
C28 C29 C34 C33 -177.7(4) . . . . ?
C32 C33 C35 O10 -172.3(5) . . . . ?
C34 C33 C35 O10 7.3(8) . . . . ?
C32 C33 C35 O9 6.3(7) . . . . ?
C34 C33 C35 O9 -174.1(5) . . . . ?
N3 C37 C38 C39 -0.2(10) . . . . ?
C37 C38 C39 C40 -1.1(10) . . . . ?
C38 C39 C40 C41 1.7(10) . . . . ?
C38 C39 C40 C42 -176.7(6) . . . . ?
C39 C40 C41 N3 -1.1(9) . . . . ?
C42 C40 C41 N3 177.3(6) . . . . ?
C41 C40 C42 O11 -135.7(6) . . . . ?
C39 C40 C42 O11 42.7(9) . . . . ?
O11 C43 C44 C45 178.3(7) . . . . ?
C48 C43 C44 C45 2.0(13) . . . . ?
C43 C44 C45 C46 -2.0(13) . . . . ?
C44 C45 C46 C47 0.8(13) . . . . ?
C45 C46 C47 O12 -178.2(7) . . . . ?
C45 C46 C47 C48 0.5(12) . . . . ?
C46 C47 C48 C43 -0.6(11) . . . . ?
O12 C47 C48 C43 178.1(7) . . . . ?
C44 C43 C48 C47 -0.7(12) . . . . ?
O11 C43 C48 C47 -176.9(7) . . . . ?
O12 C49 C50 C51 8.9(10) . . . . ?
O12 C49 C50 C54 -172.9(6) . . . . ?
C54 C50 C51 C52 -0.9(10) . . . . ?
C49 C50 C51 C52 177.4(7) . . . . ?
C50 C51 C52 C53 -1.2(11) . . . . ?
C51 C52 C53 N4 1.7(10) . . . . ?
C51 C50 C54 N4 2.7(10) . . . . ?
C49 C50 C54 N4 -175.7(6) . . . . ?
C4 C5 N1 C1 -0.8(9) . . . . ?
C4 C5 N1 Cd1 179.9(4) . . . . ?
C2 C1 N1 C5 2.3(9) . . . . ?
C2 C1 N1 Cd1 -178.3(5) . . . . ?
O9 Cd1 N1 C5 19.2(5) 1_455 . . . ?
O3 Cd1 N1 C5 145.1(5) . . . . ?
O7 Cd1 N1 C5 -71.5(4) . . . . ?
N4 Cd1 N1 C5 157.5(6) 2_766 . . . ?
O8 Cd1 N1 C5 -126.1(4) . . . . ?
C28 Cd1 N1 C5 -99.1(5) . . . . ?
O9 Cd1 N1 C1 -160.0(4) 1_455 . . . ?
O3 Cd1 N1 C1 -34.2(4) . . . . ?
O7 Cd1 N1 C1 109.3(4) . . . . ?
N4 Cd1 N1 C1 -21.8(10) 2_766 . . . ?
O8 Cd1 N1 C1 54.6(4) . . . . ?
C28 Cd1 N1 C1 81.7(4) . . . . ?
C16 C17 N2 C18 -1.5(10) . . . . ?
C16 C17 N2 Cd2 175.3(6) . . . 2_567 ?
C14 C18 N2 C17 -1.6(9) . . . . ?
C14 C18 N2 Cd2 -178.6(5) . . . 2_567 ?
C38 C37 N3 C41 0.9(9) . . . . ?
C38 C37 N3 Cd2 -178.5(5) . . . . ?
C40 C41 N3 C37 -0.2(8) . . . . ?
C40 C41 N3 Cd2 179.1(4) . . . . ?
O4 Cd2 N3 C37 -163.7(4) 1_655 . . . ?
O10 Cd2 N3 C37 -39.5(4) . . . . ?
O6 Cd2 N3 C37 103.6(4) . . . . ?
N2 Cd2 N3 C37 -5.8(10) 2_567 . . . ?
O5 Cd2 N3 C37 49.3(4) . . . . ?
C26 Cd2 N3 C37 75.8(4) . . . . ?
O4 Cd2 N3 C41 17.1(5) 1_655 . . . ?
O10 Cd2 N3 C41 141.2(4) . . . . ?
O6 Cd2 N3 C41 -75.6(4) . . . . ?
N2 Cd2 N3 C41 174.9(6) 2_567 . . . ?
O5 Cd2 N3 C41 -130.0(4) . . . . ?
C26 Cd2 N3 C41 -103.4(4) . . . . ?
C52 C53 N4 C54 -0.1(9) . . . . ?
C52 C53 N4 Cd1 -172.1(5) . . . 2_766 ?
C50 C54 N4 C53 -2.2(9) . . . . ?
C50 C54 N4 Cd1 170.6(5) . . . 2_766 ?
C12 C7 O1 C6 167.5(7) . . . . ?
C8 C7 O1 C6 -14.3(10) . . . . ?
C4 C6 O1 C7 -178.4(6) . . . . ?
C10 C9 O2 C13 179.6(6) . . . . ?
C8 C9 O2 C13 -1.1(10) . . . . ?
C14 C13 O2 C9 175.6(5) . . . . ?
O4 C19 O3 Cd1 81.4(8) . . . . ?
C20 C19 O3 Cd1 -99.1(7) . . . . ?
O9 Cd1 O3 C19 -77.1(6) 1_455 . . . ?
N1 Cd1 O3 C19 -173.9(6) . . . . ?
O7 Cd1 O3 C19 89.6(7) . . . . ?
N4 Cd1 O3 C19 8.9(6) 2_766 . . . ?
O8 Cd1 O3 C19 94.5(6) . . . . ?
C28 Cd1 O3 C19 91.2(6) . . . . ?
O3 C19 O4 Cd2 8.2(6) . . . 1_455 ?
C20 C19 O4 Cd2 -171.3(3) . . . 1_455 ?
O6 C26 O5 Cd2 -5.2(5) . . . . ?
C22 C26 O5 Cd2 173.3(4) . . . . ?
O4 Cd2 O5 C26 -4.7(5) 1_655 . . . ?
O10 Cd2 O5 C26 -171.4(3) . . . . ?
N3 Cd2 O5 C26 103.5(3) . . . . ?
O6 Cd2 O5 C26 2.9(3) . . . . ?
N2 Cd2 O5 C26 -87.0(3) 2_567 . . . ?
O5 C26 O6 Cd2 5.4(6) . . . . ?
C22 C26 O6 Cd2 -173.2(4) . . . . ?
O4 Cd2 O6 C26 172.9(3) 1_655 . . . ?
O10 Cd2 O6 C26 6.7(5) . . . . ?
N3 Cd2 O6 C26 -85.5(3) . . . . ?
N2 Cd2 O6 C26 82.4(3) 2_567 . . . ?
O5 Cd2 O6 C26 -2.8(3) . . . . ?
O8 C28 O7 Cd1 5.1(6) . . . . ?
C29 C28 O7 Cd1 -174.4(4) . . . . ?
O9 Cd1 O7 C28 172.5(3) 1_455 . . . ?
N1 Cd1 O7 C28 -89.0(3) . . . . ?
O3 Cd1 O7 C28 3.2(4) . . . . ?
N4 Cd1 O7 C28 81.5(3) 2_766 . . . ?
O8 Cd1 O7 C28 -2.7(3) . . . . ?
O7 C28 O8 Cd1 -5.0(6) . . . . ?
C29 C28 O8 Cd1 174.5(4) . . . . ?
O9 Cd1 O8 C28 -5.4(5) 1_455 . . . ?
N1 Cd1 O8 C28 101.4(3) . . . . ?
O3 Cd1 O8 C28 -173.7(3) . . . . ?
O7 Cd1 O8 C28 2.7(3) . . . . ?
N4 Cd1 O8 C28 -90.9(3) 2_766 . . . ?
O10 C35 O9 Cd1 5.9(7) . . . 1_655 ?
C33 C35 O9 Cd1 -172.6(4) . . . 1_655 ?
O9 C35 O10 Cd2 83.9(9) . . . . ?
C33 C35 O10 Cd2 -97.6(8) . . . . ?
O4 Cd2 O10 C35 -73.5(8) 1_655 . . . ?
N3 Cd2 O10 C35 -173.9(7) . . . . ?
O6 Cd2 O10 C35 89.6(8) . . . . ?
N2 Cd2 O10 C35 13.2(7) 2_567 . . . ?
O5 Cd2 O10 C35 97.5(7) . . . . ?
C26 Cd2 O10 C35 93.1(7) . . . . ?
C44 C43 O11 C42 152.6(7) . . . . ?
C48 C43 O11 C42 -31.1(11) . . . . ?
C40 C42 O11 C43 -176.2(6) . . . . ?
C46 C47 O12 C49 163.6(7) . . . . ?
C48 C47 O12 C49 -15.1(11) . . . . ?
C50 C49 O12 C47 -168.2(6) . . . . ?

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
C1 H1 O3 0.93 2.57 3.120(7) 118.5 .
C5 H5 O7 0.93 2.47 3.306(7) 148.9 2_567
C6 H6B O7 0.97 2.50 3.148(8) 123.9 2_567
C41 H41 O6 0.93 2.50 3.335(7) 149.6 2_766
C42 H42A O6 0.97 2.44 3.259(8) 142.1 2_766
C54 H54 O8 0.93 2.59 3.204(7) 124.4 2_766

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         3.448
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.124
_database_code_depnum_ccdc_archive 'CCDC 1009550'
#######################################################################
#
#                 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_t

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C26 H20 Cd N2 O6), H0.50 O0.25'
_chemical_formula_sum            'C52 H40.50 Cd2 N4 O12.25'
_chemical_formula_weight         1142.18

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   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

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

_cell_length_a                   10.266(2)
_cell_length_b                   13.899(3)
_cell_length_c                   16.102(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.31(3)
_cell_angle_gamma                90.00
_cell_volume                     2253.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5254
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.30

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1149
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_T_max  0.8224
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15447
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3981
_reflns_number_gt                3302
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT  A '
_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. 
 The occupancy of the water molecule (O1W) was handled at 0.125.
;

_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)+(0.0263P)²+1.3990P] 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         3981
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.118266(18) 0.415033(15) 0.165358(12) 0.02971(8) Uani 1 1 d . . .
C1 C 0.3360(3) 0.4105(2) 0.09171(18) 0.0301(6) Uani 1 1 d . . .
C2 C 0.4551(3) 0.39520(19) 0.05216(17) 0.0274(6) Uani 1 1 d . . .
C3 C 0.4391(3) 0.3655(2) -0.03102(18) 0.0335(7) Uani 1 1 d . . .
H3 H 0.3541 0.3582 -0.0634 0.040 Uiso 1 1 calc R . .
C4 C 0.5487(3) 0.3465(2) -0.06659(18) 0.0372(7) Uani 1 1 d . . .
H4 H 0.5373 0.3264 -0.1226 0.045 Uiso 1 1 calc R . .
C5 C 0.6748(3) 0.3576(2) -0.01897(17) 0.0322(6) Uani 1 1 d . . .
H5 H 0.7481 0.3440 -0.0429 0.039 Uiso 1 1 calc R . .
C6 C 0.6934(3) 0.38872(19) 0.06417(17) 0.0269(6) Uani 1 1 d . . .
C7 C 0.5824(3) 0.40829(19) 0.09892(17) 0.0272(6) Uani 1 1 d . . .
H7 H 0.5938 0.4305 0.1544 0.033 Uiso 1 1 calc R . .
C8 C 0.8315(3) 0.3995(2) 0.11546(17) 0.0313(7) Uani 1 1 d . . .
C9 C 0.2871(3) 0.2386(2) 0.25941(18) 0.0406(7) Uani 1 1 d . . .
H9 H 0.3411 0.2917 0.2758 0.049 Uiso 1 1 calc R . .
C10 C 0.3295(3) 0.1507(2) 0.29421(18) 0.0382(7) Uani 1 1 d . . .
C11 C 0.2523(4) 0.0718(2) 0.2659(2) 0.0545(9) Uani 1 1 d . . .
H11 H 0.2771 0.0107 0.2868 0.065 Uiso 1 1 calc R . .
C12 C 0.1374(4) 0.0849(3) 0.2059(3) 0.0626(10) Uani 1 1 d . . .
H12 H 0.0858 0.0321 0.1846 0.075 Uiso 1 1 calc R . .
C13 C 0.0996(3) 0.1763(2) 0.1777(2) 0.0485(8) Uani 1 1 d . . .
H13 H 0.0199 0.1845 0.1394 0.058 Uiso 1 1 calc R . .
C14 C 0.4545(3) 0.1459(2) 0.3611(2) 0.0453(8) Uani 1 1 d . . .
H14A H 0.5232 0.1853 0.3446 0.054 Uiso 1 1 calc R . .
H14B H 0.4375 0.1698 0.4145 0.054 Uiso 1 1 calc R . .
C15 C 0.6106(3) 0.0275(2) 0.42530(19) 0.0422(8) Uani 1 1 d . . .
C16 C 0.6936(3) 0.0945(2) 0.4726(2) 0.0441(8) Uani 1 1 d . . .
H16 H 0.6722 0.1596 0.4696 0.053 Uiso 1 1 calc R . .
C17 C 0.8084(3) 0.0625(2) 0.5243(2) 0.0437(8) Uani 1 1 d . . .
C18 C 0.8404(3) -0.0334(2) 0.5294(2) 0.0533(9) Uani 1 1 d . . .
H18 H 0.9187 -0.0541 0.5641 0.064 Uiso 1 1 calc R . .
C19 C 0.7561(4) -0.0985(2) 0.4830(2) 0.0558(9) Uani 1 1 d . . .
H19 H 0.7771 -0.1637 0.4869 0.067 Uiso 1 1 calc R . .
C20 C 0.6416(3) -0.0691(2) 0.4309(2) 0.0499(9) Uani 1 1 d . . .
H20 H 0.5850 -0.1139 0.3995 0.060 Uiso 1 1 calc R . .
C21 C 0.8919(4) 0.2196(2) 0.5616(2) 0.0580(10) Uani 1 1 d . . .
H21A H 0.8083 0.2436 0.5727 0.070 Uiso 1 1 calc R . .
H21B H 0.8951 0.2335 0.5030 0.070 Uiso 1 1 calc R . .
C22 C 1.0052(3) 0.2693(2) 0.61883(19) 0.0406(7) Uani 1 1 d . . .
C23 C 1.1055(3) 0.2209(3) 0.6720(2) 0.0507(9) Uani 1 1 d . . .
H23 H 1.1059 0.1540 0.6736 0.061 Uiso 1 1 calc R . .
C24 C 1.2051(3) 0.2723(3) 0.7225(2) 0.0522(9) Uani 1 1 d . . .
H24 H 1.2737 0.2406 0.7584 0.063 Uiso 1 1 calc R . .
C25 C 1.2021(3) 0.3706(2) 0.71944(19) 0.0426(8) Uani 1 1 d . . .
H25 H 1.2687 0.4050 0.7545 0.051 Uiso 1 1 calc R . .
C26 C 1.0108(3) 0.3678(2) 0.61838(18) 0.0354(7) Uani 1 1 d . . .
H26 H 0.9444 0.4010 0.5818 0.043 Uiso 1 1 calc R . .
N1 N 0.1738(2) 0.25266(18) 0.20376(15) 0.0383(6) Uani 1 1 d . . .
N2 N 1.1063(2) 0.41904(17) 0.66755(14) 0.0336(6) Uani 1 1 d . . .
O1 O 0.22263(18) 0.39865(16) 0.04688(13) 0.0417(5) Uani 1 1 d . . .
O2 O 0.35325(19) 0.43095(15) 0.16920(13) 0.0408(5) Uani 1 1 d . . .
O3 O 0.92606(18) 0.37058(18) 0.08281(13) 0.0479(6) Uani 1 1 d . . .
O4 O 0.8476(2) 0.43662(15) 0.18770(12) 0.0413(5) Uani 1 1 d . . .
O5 O 0.4962(2) 0.04910(17) 0.36974(16) 0.0616(7) Uani 1 1 d . . .
O6 O 0.8992(2) 0.12110(17) 0.57477(17) 0.0681(8) Uani 1 1 d . . .
O1W O 0.5000 0.4176(8) -0.2500 0.041(3) Uani 0.25 2 d SP . .
H1WA H 0.5392 0.4449 -0.2047 0.049 Uiso 0.25 1 d 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 O3 2.239(2) 1_455 ?
Cd1 N2 2.310(2) 4_465 ?
Cd1 O4 2.342(2) 2_655 ?
Cd1 O1 2.375(2) . ?
Cd1 N1 2.380(3) . ?
Cd1 O2 2.4112(19) . ?
Cd1 C1 2.728(3) . ?
C1 O1 1.254(3) . ?
C1 O2 1.258(3) . ?
C1 C2 1.501(4) . ?
C2 C3 1.380(4) . ?
C2 C7 1.387(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(4) . ?
C6 C8 1.502(4) . ?
C7 H7 0.9300 . ?
C8 O4 1.253(3) . ?
C8 O3 1.257(3) . ?
C9 N1 1.337(4) . ?
C9 C10 1.378(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(4) . ?
C10 C14 1.506(4) . ?
C11 C12 1.382(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(5) . ?
C12 H12 0.9300 . ?
C13 N1 1.326(4) . ?
C13 H13 0.9300 . ?
C14 O5 1.410(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O5 1.363(4) . ?
C15 C20 1.379(5) . ?
C15 C16 1.386(4) . ?
C16 C17 1.376(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(5) . ?
C17 O6 1.377(4) . ?
C18 C19 1.368(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.366(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O6 1.385(4) . ?
C21 C22 1.504(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C26 1.370(4) . ?
C22 C23 1.379(4) . ?
C23 C24 1.375(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(5) . ?
C24 H24 0.9300 . ?
C25 N2 1.340(4) . ?
C25 H25 0.9300 . ?
C26 N2 1.338(4) . ?
C26 H26 0.9300 . ?
N2 Cd1 2.310(2) 4_666 ?
O3 Cd1 2.239(2) 1_655 ?
O4 Cd1 2.342(2) 2_655 ?
O1W H1WA 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 N2 103.96(8) 1_455 4_465 ?
O3 Cd1 O4 125.09(8) 1_455 2_655 ?
N2 Cd1 O4 81.64(8) 4_465 2_655 ?
O3 Cd1 O1 88.89(7) 1_455 . ?
N2 Cd1 O1 98.15(7) 4_465 . ?
O4 Cd1 O1 145.29(7) 2_655 . ?
O3 Cd1 N1 91.77(9) 1_455 . ?
N2 Cd1 N1 162.48(8) 4_465 . ?
O4 Cd1 N1 83.01(8) 2_655 . ?
O1 Cd1 N1 89.71(8) . . ?
O3 Cd1 O2 143.26(7) 1_455 . ?
N2 Cd1 O2 87.93(7) 4_465 . ?
O4 Cd1 O2 90.67(8) 2_655 . ?
O1 Cd1 O2 54.74(7) . . ?
N1 Cd1 O2 83.85(8) . . ?
O3 Cd1 C1 115.93(8) 1_455 . ?
N2 Cd1 C1 94.59(8) 4_465 . ?
O4 Cd1 C1 117.97(8) 2_655 . ?
O1 Cd1 C1 27.34(7) . . ?
N1 Cd1 C1 85.20(8) . . ?
O2 Cd1 C1 27.45(8) . . ?
O1 C1 O2 122.4(2) . . ?
O1 C1 C2 118.6(2) . . ?
O2 C1 C2 119.0(2) . . ?
O1 C1 Cd1 60.44(14) . . ?
O2 C1 Cd1 62.09(14) . . ?
C2 C1 Cd1 173.14(19) . . ?
C3 C2 C7 119.1(2) . . ?
C3 C2 C1 120.2(2) . . ?
C7 C2 C1 120.7(2) . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 118.8(2) . . ?
C5 C6 C8 120.0(2) . . ?
C7 C6 C8 121.2(2) . . ?
C2 C7 C6 121.0(2) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O4 C8 O3 123.2(3) . . ?
O4 C8 C6 119.3(2) . . ?
O3 C8 C6 117.5(2) . . ?
N1 C9 C10 124.5(3) . . ?
N1 C9 H9 117.8 . . ?
C10 C9 H9 117.8 . . ?
C11 C10 C9 117.1(3) . . ?
C11 C10 C14 123.8(3) . . ?
C9 C10 C14 119.1(3) . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N1 C13 C12 121.7(3) . . ?
N1 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
O5 C14 C10 108.2(3) . . ?
O5 C14 H14A 110.1 . . ?
C10 C14 H14A 110.1 . . ?
O5 C14 H14B 110.1 . . ?
C10 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
O5 C15 C20 114.6(3) . . ?
O5 C15 C16 124.8(3) . . ?
C20 C15 C16 120.6(3) . . ?
C17 C16 C15 118.4(3) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 O6 114.4(3) . . ?
C16 C17 O6 124.4(3) . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 119.5(3) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?
O6 C21 C22 110.4(3) . . ?
O6 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
O6 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C26 C22 C23 117.7(3) . . ?
C26 C22 C21 119.0(3) . . ?
C23 C22 C21 123.3(3) . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N2 C25 C24 122.2(3) . . ?
N2 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
N2 C26 C22 123.7(3) . . ?
N2 C26 H26 118.2 . . ?
C22 C26 H26 118.2 . . ?
C13 N1 C9 117.7(3) . . ?
C13 N1 Cd1 125.7(2) . . ?
C9 N1 Cd1 116.5(2) . . ?
C26 N2 C25 117.7(3) . . ?
C26 N2 Cd1 123.8(2) . 4_666 ?
C25 N2 Cd1 118.5(2) . 4_666 ?
C1 O1 Cd1 92.22(16) . . ?
C1 O2 Cd1 90.46(16) . . ?
C8 O3 Cd1 109.05(18) . 1_655 ?
C8 O4 Cd1 148.3(2) . 2_655 ?
C15 O5 C14 118.8(2) . . ?
C17 O6 C21 119.0(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
O3 Cd1 C1 O1 9.08(19) 1_455 . . . ?
N2 Cd1 C1 O1 -98.87(17) 4_465 . . . ?
O4 Cd1 C1 O1 178.17(15) 2_655 . . . ?
N1 Cd1 C1 O1 98.71(17) . . . . ?
O2 Cd1 C1 O1 -175.4(3) . . . . ?
O3 Cd1 C1 O2 -175.53(16) 1_455 . . . ?
N2 Cd1 C1 O2 76.52(17) 4_465 . . . ?
O4 Cd1 C1 O2 -6.44(19) 2_655 . . . ?
O1 Cd1 C1 O2 175.4(3) . . . . ?
N1 Cd1 C1 O2 -85.90(17) . . . . ?
O3 Cd1 C1 C2 -74.5(17) 1_455 . . . ?
N2 Cd1 C1 C2 177.5(17) 4_465 . . . ?
O4 Cd1 C1 C2 94.6(17) 2_655 . . . ?
O1 Cd1 C1 C2 -83.6(17) . . . . ?
N1 Cd1 C1 C2 15.1(17) . . . . ?
O2 Cd1 C1 C2 101.0(17) . . . . ?
O1 C1 C2 C3 -2.2(4) . . . . ?
O2 C1 C2 C3 175.0(3) . . . . ?
Cd1 C1 C2 C3 77.7(17) . . . . ?
O1 C1 C2 C7 179.4(3) . . . . ?
O2 C1 C2 C7 -3.4(4) . . . . ?
Cd1 C1 C2 C7 -100.8(16) . . . . ?
C7 C2 C3 C4 1.7(4) . . . . ?
C1 C2 C3 C4 -176.7(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C4 C5 C6 C8 179.4(3) . . . . ?
C3 C2 C7 C6 -2.3(4) . . . . ?
C1 C2 C7 C6 176.2(2) . . . . ?
C5 C6 C7 C2 1.3(4) . . . . ?
C8 C6 C7 C2 -177.9(2) . . . . ?
C5 C6 C8 O4 173.0(3) . . . . ?
C7 C6 C8 O4 -7.8(4) . . . . ?
C5 C6 C8 O3 -6.7(4) . . . . ?
C7 C6 C8 O3 172.4(3) . . . . ?
N1 C9 C10 C11 3.5(5) . . . . ?
N1 C9 C10 C14 -175.6(3) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C14 C10 C11 C12 178.2(3) . . . . ?
C10 C11 C12 C13 -2.2(6) . . . . ?
C11 C12 C13 N1 3.1(6) . . . . ?
C11 C10 C14 O5 16.7(4) . . . . ?
C9 C10 C14 O5 -164.3(3) . . . . ?
O5 C15 C16 C17 -177.9(3) . . . . ?
C20 C15 C16 C17 0.9(5) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C15 C16 C17 O6 -179.8(3) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
O6 C17 C18 C19 178.9(3) . . . . ?
C17 C18 C19 C20 0.8(6) . . . . ?
C18 C19 C20 C15 -0.1(6) . . . . ?
O5 C15 C20 C19 178.2(3) . . . . ?
C16 C15 C20 C19 -0.8(5) . . . . ?
O6 C21 C22 C26 -176.3(3) . . . . ?
O6 C21 C22 C23 4.1(5) . . . . ?
C26 C22 C23 C24 0.7(5) . . . . ?
C21 C22 C23 C24 -179.7(3) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C23 C24 C25 N2 -1.2(5) . . . . ?
C23 C22 C26 N2 -1.3(4) . . . . ?
C21 C22 C26 N2 179.1(3) . . . . ?
C12 C13 N1 C9 -0.6(5) . . . . ?
C12 C13 N1 Cd1 -177.4(3) . . . . ?
C10 C9 N1 C13 -2.8(4) . . . . ?
C10 C9 N1 Cd1 174.3(2) . . . . ?
O3 Cd1 N1 C13 -0.7(3) 1_455 . . . ?
N2 Cd1 N1 C13 153.4(3) 4_465 . . . ?
O4 Cd1 N1 C13 124.5(3) 2_655 . . . ?
O1 Cd1 N1 C13 -89.5(3) . . . . ?
O2 Cd1 N1 C13 -144.1(3) . . . . ?
C1 Cd1 N1 C13 -116.5(3) . . . . ?
O3 Cd1 N1 C9 -177.5(2) 1_455 . . . ?
N2 Cd1 N1 C9 -23.5(4) 4_465 . . . ?
O4 Cd1 N1 C9 -52.4(2) 2_655 . . . ?
O1 Cd1 N1 C9 93.6(2) . . . . ?
O2 Cd1 N1 C9 39.0(2) . . . . ?
C1 Cd1 N1 C9 66.6(2) . . . . ?
C22 C26 N2 C25 0.6(4) . . . . ?
C22 C26 N2 Cd1 178.9(2) . . . 4_666 ?
C24 C25 N2 C26 0.7(4) . . . . ?
C24 C25 N2 Cd1 -177.7(2) . . . 4_666 ?
O2 C1 O1 Cd1 -4.8(3) . . . . ?
C2 C1 O1 Cd1 172.2(2) . . . . ?
O3 Cd1 O1 C1 -171.84(18) 1_455 . . . ?
N2 Cd1 O1 C1 84.22(17) 4_465 . . . ?
O4 Cd1 O1 C1 -2.8(2) 2_655 . . . ?
N1 Cd1 O1 C1 -80.06(17) . . . . ?
O2 Cd1 O1 C1 2.61(16) . . . . ?
O1 C1 O2 Cd1 4.8(3) . . . . ?
C2 C1 O2 Cd1 -172.3(2) . . . . ?
O3 Cd1 O2 C1 6.7(2) 1_455 . . . ?
N2 Cd1 O2 C1 -104.08(17) 4_465 . . . ?
O4 Cd1 O2 C1 174.31(17) 2_655 . . . ?
O1 Cd1 O2 C1 -2.60(16) . . . . ?
N1 Cd1 O2 C1 91.42(17) . . . . ?
O4 C8 O3 Cd1 -7.8(4) . . . 1_655 ?
C6 C8 O3 Cd1 171.98(18) . . . 1_655 ?
O3 C8 O4 Cd1 -82.3(4) . . . 2_655 ?
C6 C8 O4 Cd1 98.0(4) . . . 2_655 ?
C20 C15 O5 C14 178.5(3) . . . . ?
C16 C15 O5 C14 -2.6(5) . . . . ?
C10 C14 O5 C15 178.0(3) . . . . ?
C18 C17 O6 C21 166.5(3) . . . . ?
C16 C17 O6 C21 -13.9(5) . . . . ?
C22 C21 O6 C17 -176.0(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
C4 H4 O1W 0.93 2.38 3.061(5) 130.1 .
C25 H25 O1W 0.93 2.40 3.071(4) 129.4 1_656
C26 H26 O1 0.93 2.42 3.241(4) 147.6 2_655

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 1009551'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Cd N2 O7'
_chemical_formula_sum            'C26 H22 Cd N2 O7'
_chemical_formula_weight         586.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
_symmetry_space_group_name_Hall  '-P 1'


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

_cell_length_a                   6.4235(13)
_cell_length_b                   13.158(3)
_cell_length_c                   14.840(3)
_cell_angle_alpha                87.94(3)
_cell_angle_beta                 78.26(3)
_cell_angle_gamma                83.90(3)
_cell_volume                     1221.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7007
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7983
_exptl_absorpt_correction_T_max  0.8337
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8646
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4284
_reflns_number_gt                4014
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT  A '
_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. 
 ISOR, SIMU and DELU instructions were used to make the geometrical configurations
 and displacement parameters reasonable for atoms Cd1, O3, O4, O5, O6.
 The O-H bond distances of the solvent water molecule (O1W) were fixed to 
 be 0.85 Angstroms, respectively.
;

_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)+(0.0222P)²+0.4737P] 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         4284
_refine_ls_number_parameters     333
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0496
_refine_ls_wR_factor_gt          0.0483
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.076
_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 0.61546(2) 0.321687(11) 0.218968(9) 0.02929(6) Uani 1 1 d U . .
C1 C 1.2620(3) 0.57097(18) 0.98224(14) 0.0373(5) Uani 1 1 d . . .
H1 H 1.2544 0.6379 1.0018 0.045 Uiso 1 1 calc R . .
C2 C 1.2279(3) 0.4947(2) 1.04723(15) 0.0428(6) Uani 1 1 d . . .
H2 H 1.2021 0.5094 1.1096 0.051 Uiso 1 1 calc R . .
C3 C 1.2322(3) 0.3963(2) 1.01891(16) 0.0441(6) Uani 1 1 d . . .
H3 H 1.2079 0.3436 1.0620 0.053 Uiso 1 1 calc R . .
C4 C 1.2732(3) 0.37585(17) 0.92545(16) 0.0394(5) Uani 1 1 d . . .
C5 C 1.3119(3) 0.45702(17) 0.86463(15) 0.0357(5) Uani 1 1 d . . .
H5 H 1.3436 0.4438 0.8019 0.043 Uiso 1 1 calc R . .
C6 C 1.2719(4) 0.27087(19) 0.89058(19) 0.0525(7) Uani 1 1 d . . .
H6A H 1.4155 0.2438 0.8617 0.063 Uiso 1 1 calc R . .
H6B H 1.2186 0.2254 0.9409 0.063 Uiso 1 1 calc R . .
C7 C 1.1081(4) 0.19155(18) 0.78456(17) 0.0481(6) Uani 1 1 d . . .
C8 C 1.2004(4) 0.09578(19) 0.80253(18) 0.0530(6) Uani 1 1 d . . .
H8 H 1.2910 0.0867 0.8443 0.064 Uiso 1 1 calc R . .
C9 C 1.1555(4) 0.01343(19) 0.75714(19) 0.0547(7) Uani 1 1 d . . .
H9 H 1.2154 -0.0517 0.7696 0.066 Uiso 1 1 calc R . .
C10 C 1.0255(4) 0.02510(19) 0.69448(18) 0.0531(6) Uani 1 1 d . . .
H10 H 0.9979 -0.0313 0.6644 0.064 Uiso 1 1 calc R . .
C11 C 0.9353(4) 0.12202(18) 0.67635(17) 0.0470(6) Uani 1 1 d . . .
C12 C 0.9745(4) 0.20565(18) 0.72086(17) 0.0504(6) Uani 1 1 d . . .
H12 H 0.9131 0.2706 0.7087 0.061 Uiso 1 1 calc R . .
C13 C 0.7175(5) 0.22287(19) 0.58514(18) 0.0532(7) Uani 1 1 d . . .
H13A H 0.8266 0.2679 0.5612 0.064 Uiso 1 1 calc R . .
H13B H 0.6216 0.2548 0.6379 0.064 Uiso 1 1 calc R . .
C14 C 0.5964(4) 0.20214(18) 0.51243(16) 0.0437(5) Uani 1 1 d . . .
C15 C 0.4312(5) 0.1413(2) 0.53143(19) 0.0611(7) Uani 1 1 d . . .
H15 H 0.3907 0.1134 0.5901 0.073 Uiso 1 1 calc R . .
C16 C 0.3262(5) 0.1222(2) 0.4624(2) 0.0661(8) Uani 1 1 d . . .
H16 H 0.2148 0.0808 0.4737 0.079 Uiso 1 1 calc R . .
C17 C 0.3887(4) 0.1653(2) 0.37664(17) 0.0486(6) Uani 1 1 d . . .
H17 H 0.3164 0.1527 0.3306 0.058 Uiso 1 1 calc R . .
C18 C 0.6494(4) 0.24129(18) 0.42484(15) 0.0418(5) Uani 1 1 d . . .
H18 H 0.7619 0.2820 0.4117 0.050 Uiso 1 1 calc R . .
C19 C 0.3238(3) 0.44746(16) 0.33822(14) 0.0327(4) Uani 1 1 d . . .
C20 C 0.1561(3) 0.47715(16) 0.42146(14) 0.0320(4) Uani 1 1 d . . .
C21 C -0.0547(3) 0.50452(18) 0.41421(15) 0.0383(5) Uani 1 1 d . . .
H21 H -0.0920 0.5075 0.3567 0.046 Uiso 1 1 calc R . .
C22 C -0.2088(3) 0.52726(17) 0.49209(15) 0.0384(5) Uani 1 1 d . . .
H22 H -0.3496 0.5458 0.4867 0.046 Uiso 1 1 calc R . .
C23 C 0.5503(4) 0.16965(16) 0.10894(15) 0.0378(5) Uani 1 1 d . . .
C24 C 0.5230(3) 0.08261(15) 0.05168(14) 0.0336(5) Uani 1 1 d . . .
C25 C 0.3316(4) 0.03993(18) 0.06622(16) 0.0430(5) Uani 1 1 d . . .
H25 H 0.2172 0.0669 0.1107 0.052 Uiso 1 1 calc R . .
C26 C 0.3082(4) -0.04260(17) 0.01528(16) 0.0424(5) Uani 1 1 d . . .
H26 H 0.1790 -0.0713 0.0260 0.051 Uiso 1 1 calc R . .
N1 N 1.3061(3) 0.55294(13) 0.89115(11) 0.0323(4) Uani 1 1 d . . .
N2 N 0.5480(3) 0.22431(14) 0.35679(12) 0.0398(4) Uani 1 1 d . . .
O1 O 1.1363(3) 0.27894(13) 0.82537(14) 0.0658(6) Uani 1 1 d . . .
O2 O 0.8122(3) 0.12620(13) 0.61054(13) 0.0598(5) Uani 1 1 d . . .
O3 O 0.5160(2) 0.45137(12) 0.34038(10) 0.0399(3) Uani 1 1 d U . .
O4 O 0.2658(2) 0.41490(12) 0.26906(10) 0.0417(4) Uani 1 1 d U . .
O5 O 0.3900(3) 0.21134(12) 0.16253(11) 0.0472(4) Uani 1 1 d U . .
O6 O 0.7333(3) 0.19735(12) 0.10338(12) 0.0486(4) Uani 1 1 d U . .
O1W O 0.9689(2) 0.29834(15) 0.23981(12) 0.0456(4) Uani 1 1 d D . .
H1WA H 1.055(4) 0.2567(19) 0.2121(19) 0.067(10) Uiso 1 1 d D . .
H1WB H 1.044(4) 0.3413(18) 0.252(2) 0.062(9) 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 N1 2.3008(19) 2_766 ?
Cd1 O1W 2.3398(16) . ?
Cd1 N2 2.363(2) . ?
Cd1 O6 2.3669(17) . ?
Cd1 O4 2.4294(16) . ?
Cd1 O5 2.4362(17) . ?
Cd1 O3 2.4672(16) . ?
Cd1 C23 2.745(2) . ?
Cd1 C19 2.754(2) . ?
C1 N1 1.348(3) . ?
C1 C2 1.370(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(3) . ?
C4 C6 1.494(3) . ?
C5 N1 1.330(3) . ?
C5 H5 0.9300 . ?
C6 O1 1.422(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O1 1.364(3) . ?
C7 C8 1.375(3) . ?
C7 C12 1.395(3) . ?
C8 C9 1.382(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.365(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9300 . ?
C11 O2 1.372(3) . ?
C11 C12 1.375(3) . ?
C12 H12 0.9300 . ?
C13 O2 1.423(3) . ?
C13 C14 1.501(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C18 1.371(3) . ?
C14 C15 1.374(4) . ?
C15 C16 1.380(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(4) . ?
C16 H16 0.9300 . ?
C17 N2 1.329(3) . ?
C17 H17 0.9300 . ?
C18 N2 1.345(3) . ?
C18 H18 0.9300 . ?
C19 O3 1.248(2) . ?
C19 O4 1.264(2) . ?
C19 C20 1.498(3) . ?
C20 C21 1.388(3) . ?
C20 C22 1.390(3) 2_566 ?
C21 C22 1.379(3) . ?
C21 H21 0.9300 . ?
C22 C20 1.390(3) 2_566 ?
C22 H22 0.9300 . ?
C23 O6 1.254(3) . ?
C23 O5 1.254(3) . ?
C23 C24 1.496(3) . ?
C24 C25 1.380(3) . ?
C24 C26 1.385(3) 2_655 ?
C25 C26 1.383(3) . ?
C25 H25 0.9300 . ?
C26 C24 1.385(3) 2_655 ?
C26 H26 0.9300 . ?
N1 Cd1 2.3008(19) 2_766 ?
O1W H1WA 0.797(18) . ?
O1W H1WB 0.825(18) . ?

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 O1W 91.85(7) 2_766 . ?
N1 Cd1 N2 165.76(6) 2_766 . ?
O1W Cd1 N2 83.47(7) . . ?
N1 Cd1 O6 88.97(6) 2_766 . ?
O1W Cd1 O6 84.53(7) . . ?
N2 Cd1 O6 103.89(7) . . ?
N1 Cd1 O4 88.53(6) 2_766 . ?
O1W Cd1 O4 145.23(6) . . ?
N2 Cd1 O4 87.74(7) . . ?
O6 Cd1 O4 130.24(6) . . ?
N1 Cd1 O5 107.19(6) 2_766 . ?
O1W Cd1 O5 133.01(6) . . ?
N2 Cd1 O5 85.60(6) . . ?
O6 Cd1 O5 54.29(6) . . ?
O4 Cd1 O5 79.34(5) . . ?
N1 Cd1 O3 90.69(6) 2_766 . ?
O1W Cd1 O3 91.92(6) . . ?
N2 Cd1 O3 76.09(6) . . ?
O6 Cd1 O3 176.42(5) . . ?
O4 Cd1 O3 53.31(5) . . ?
O5 Cd1 O3 129.14(5) . . ?
N1 Cd1 C23 99.39(7) 2_766 . ?
O1W Cd1 C23 109.03(7) . . ?
N2 Cd1 C23 94.85(7) . . ?
O6 Cd1 C23 27.12(6) . . ?
O4 Cd1 C23 105.19(6) . . ?
O5 Cd1 C23 27.17(6) . . ?
O3 Cd1 C23 156.27(6) . . ?
N1 Cd1 C19 94.83(7) 2_766 . ?
O1W Cd1 C19 118.31(6) . . ?
N2 Cd1 C19 75.82(7) . . ?
O6 Cd1 C19 156.62(6) . . ?
O4 Cd1 C19 27.31(5) . . ?
O5 Cd1 C19 102.76(6) . . ?
O3 Cd1 C19 26.96(5) . . ?
C23 Cd1 C19 129.86(7) . . ?
N1 C1 C2 122.6(2) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.0(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 117.6(2) . . ?
C5 C4 C6 120.5(2) . . ?
C3 C4 C6 121.9(2) . . ?
N1 C5 C4 123.4(2) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
O1 C6 C4 107.20(18) . . ?
O1 C6 H6A 110.3 . . ?
C4 C6 H6A 110.3 . . ?
O1 C6 H6B 110.3 . . ?
C4 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
O1 C7 C8 124.6(2) . . ?
O1 C7 C12 114.6(2) . . ?
C8 C7 C12 120.8(2) . . ?
C7 C8 C9 118.6(2) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 121.8(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
O2 C11 C12 124.5(2) . . ?
O2 C11 C10 114.7(2) . . ?
C12 C11 C10 120.8(2) . . ?
C11 C12 C7 118.9(2) . . ?
C11 C12 H12 120.5 . . ?
C7 C12 H12 120.5 . . ?
O2 C13 C14 106.13(19) . . ?
O2 C13 H13A 110.5 . . ?
C14 C13 H13A 110.5 . . ?
O2 C13 H13B 110.5 . . ?
C14 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C18 C14 C15 118.0(2) . . ?
C18 C14 C13 121.3(2) . . ?
C15 C14 C13 120.7(2) . . ?
C14 C15 C16 119.1(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N2 C17 C16 122.8(2) . . ?
N2 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N2 C18 C14 123.8(2) . . ?
N2 C18 H18 118.1 . . ?
C14 C18 H18 118.1 . . ?
O3 C19 O4 122.00(18) . . ?
O3 C19 C20 119.45(17) . . ?
O4 C19 C20 118.48(17) . . ?
O3 C19 Cd1 63.63(10) . . ?
O4 C19 Cd1 61.90(10) . . ?
C20 C19 Cd1 157.98(15) . . ?
C21 C20 C22 119.16(19) . 2_566 ?
C21 C20 C19 120.87(18) . . ?
C22 C20 C19 119.90(18) 2_566 . ?
C22 C21 C20 120.09(19) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C20 120.75(19) . 2_566 ?
C21 C22 H22 119.6 . . ?
C20 C22 H22 119.6 2_566 . ?
O6 C23 O5 121.94(19) . . ?
O6 C23 C24 119.1(2) . . ?
O5 C23 C24 119.0(2) . . ?
O6 C23 Cd1 59.40(11) . . ?
O5 C23 Cd1 62.57(11) . . ?
C24 C23 Cd1 176.68(14) . . ?
C25 C24 C26 119.31(19) . 2_655 ?
C25 C24 C23 120.5(2) . . ?
C26 C24 C23 120.1(2) 2_655 . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C24 120.1(2) . 2_655 ?
C25 C26 H26 120.0 . . ?
C24 C26 H26 120.0 2_655 . ?
C5 N1 C1 117.76(19) . . ?
C5 N1 Cd1 118.99(14) . 2_766 ?
C1 N1 Cd1 123.20(15) . 2_766 ?
C17 N2 C18 117.2(2) . . ?
C17 N2 Cd1 122.63(15) . . ?
C18 N2 Cd1 119.20(15) . . ?
C7 O1 C6 117.87(18) . . ?
C11 O2 C13 118.95(18) . . ?
C19 O3 Cd1 89.42(12) . . ?
C19 O4 Cd1 90.79(12) . . ?
C23 O5 Cd1 90.26(13) . . ?
C23 O6 Cd1 93.48(13) . . ?
Cd1 O1W H1WA 122(2) . . ?
Cd1 O1W H1WB 129(2) . . ?
H1WA O1W H1WB 102(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
N1 C1 C2 C3 -2.0(3) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C2 C3 C4 C6 -177.7(2) . . . . ?
C3 C4 C5 N1 -1.9(3) . . . . ?
C6 C4 C5 N1 177.0(2) . . . . ?
C5 C4 C6 O1 -50.1(3) . . . . ?
C3 C4 C6 O1 128.7(2) . . . . ?
O1 C7 C8 C9 179.0(3) . . . . ?
C12 C7 C8 C9 -1.0(4) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 O2 178.2(2) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
O2 C11 C12 C7 -178.1(3) . . . . ?
C10 C11 C12 C7 0.3(4) . . . . ?
O1 C7 C12 C11 -179.7(3) . . . . ?
C8 C7 C12 C11 0.3(4) . . . . ?
O2 C13 C14 C18 -117.4(3) . . . . ?
O2 C13 C14 C15 61.2(3) . . . . ?
C18 C14 C15 C16 0.0(4) . . . . ?
C13 C14 C15 C16 -178.7(3) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 N2 0.6(5) . . . . ?
C15 C14 C18 N2 0.6(4) . . . . ?
C13 C14 C18 N2 179.2(2) . . . . ?
N1 Cd1 C19 O3 -81.97(13) 2_766 . . . ?
O1W Cd1 C19 O3 12.75(15) . . . . ?
N2 Cd1 C19 O3 87.12(13) . . . . ?
O6 Cd1 C19 O3 179.39(13) . . . . ?
O4 Cd1 C19 O3 -159.3(2) . . . . ?
O5 Cd1 C19 O3 169.17(12) . . . . ?
C23 Cd1 C19 O3 171.54(12) . . . . ?
N1 Cd1 C19 O4 77.29(13) 2_766 . . . ?
O1W Cd1 C19 O4 172.01(12) . . . . ?
N2 Cd1 C19 O4 -113.62(13) . . . . ?
O6 Cd1 C19 O4 -21.3(2) . . . . ?
O5 Cd1 C19 O4 -31.57(14) . . . . ?
O3 Cd1 C19 O4 159.3(2) . . . . ?
C23 Cd1 C19 O4 -29.21(16) . . . . ?
N1 Cd1 C19 C20 174.3(4) 2_766 . . . ?
O1W Cd1 C19 C20 -91.0(4) . . . . ?
N2 Cd1 C19 C20 -16.6(3) . . . . ?
O6 Cd1 C19 C20 75.6(4) . . . . ?
O4 Cd1 C19 C20 97.0(4) . . . . ?
O5 Cd1 C19 C20 65.4(4) . . . . ?
O3 Cd1 C19 C20 -103.7(4) . . . . ?
C23 Cd1 C19 C20 67.8(4) . . . . ?
O3 C19 C20 C21 159.8(2) . . . . ?
O4 C19 C20 C21 -23.2(3) . . . . ?
Cd1 C19 C20 C21 -108.2(4) . . . . ?
O3 C19 C20 C22 -23.3(3) . . . 2_566 ?
O4 C19 C20 C22 153.7(2) . . . 2_566 ?
Cd1 C19 C20 C22 68.7(4) . . . 2_566 ?
C22 C20 C21 C22 0.2(4) 2_566 . . . ?
C19 C20 C21 C22 177.1(2) . . . . ?
C20 C21 C22 C20 -0.2(4) . . . 2_566 ?
N1 Cd1 C23 O6 68.73(14) 2_766 . . . ?
O1W Cd1 C23 O6 -26.53(15) . . . . ?
N2 Cd1 C23 O6 -111.28(14) . . . . ?
O4 Cd1 C23 O6 159.75(13) . . . . ?
O5 Cd1 C23 O6 178.2(2) . . . . ?
O3 Cd1 C23 O6 -177.29(12) . . . . ?
C19 Cd1 C23 O6 173.17(12) . . . . ?
N1 Cd1 C23 O5 -109.49(13) 2_766 . . . ?
O1W Cd1 C23 O5 155.25(12) . . . . ?
N2 Cd1 C23 O5 70.50(14) . . . . ?
O6 Cd1 C23 O5 -178.2(2) . . . . ?
O4 Cd1 C23 O5 -18.47(14) . . . . ?
O3 Cd1 C23 O5 4.5(2) . . . . ?
C19 Cd1 C23 O5 -5.06(16) . . . . ?
N1 Cd1 C23 C24 132(3) 2_766 . . . ?
O1W Cd1 C23 C24 37(3) . . . . ?
N2 Cd1 C23 C24 -48(3) . . . . ?
O6 Cd1 C23 C24 63(3) . . . . ?
O4 Cd1 C23 C24 -137(3) . . . . ?
O5 Cd1 C23 C24 -118(3) . . . . ?
O3 Cd1 C23 C24 -114(3) . . . . ?
C19 Cd1 C23 C24 -123(3) . . . . ?
O6 C23 C24 C25 170.0(2) . . . . ?
O5 C23 C24 C25 -8.6(3) . . . . ?
Cd1 C23 C24 C25 108(3) . . . . ?
O6 C23 C24 C26 -8.6(3) . . . 2_655 ?
O5 C23 C24 C26 172.9(2) . . . 2_655 ?
Cd1 C23 C24 C26 -70(3) . . . 2_655 ?
C26 C24 C25 C26 0.6(4) 2_655 . . . ?
C23 C24 C25 C26 -178.0(2) . . . . ?
C24 C25 C26 C24 -0.6(4) . . . 2_655 ?
C4 C5 N1 C1 0.6(3) . . . . ?
C4 C5 N1 Cd1 178.16(15) . . . 2_766 ?
C2 C1 N1 C5 1.4(3) . . . . ?
C2 C1 N1 Cd1 -176.06(14) . . . 2_766 ?
C16 C17 N2 C18 -0.1(4) . . . . ?
C16 C17 N2 Cd1 -168.8(2) . . . . ?
C14 C18 N2 C17 -0.5(3) . . . . ?
C14 C18 N2 Cd1 168.57(18) . . . . ?
N1 Cd1 N2 C17 137.5(2) 2_766 . . . ?
O1W Cd1 N2 C17 -151.13(19) . . . . ?
O6 Cd1 N2 C17 -68.43(19) . . . . ?
O4 Cd1 N2 C17 62.58(19) . . . . ?
O5 Cd1 N2 C17 -16.90(19) . . . . ?
O3 Cd1 N2 C17 115.26(19) . . . . ?
C23 Cd1 N2 C17 -42.48(19) . . . . ?
C19 Cd1 N2 C17 87.46(19) . . . . ?
N1 Cd1 N2 C18 -31.0(3) 2_766 . . . ?
O1W Cd1 N2 C18 40.39(17) . . . . ?
O6 Cd1 N2 C18 123.09(17) . . . . ?
O4 Cd1 N2 C18 -105.91(17) . . . . ?
O5 Cd1 N2 C18 174.61(17) . . . . ?
O3 Cd1 N2 C18 -53.23(16) . . . . ?
C23 Cd1 N2 C18 149.03(17) . . . . ?
C19 Cd1 N2 C18 -81.03(17) . . . . ?
C8 C7 O1 C6 0.5(4) . . . . ?
C12 C7 O1 C6 -179.5(2) . . . . ?
C4 C6 O1 C7 -179.3(2) . . . . ?
C12 C11 O2 C13 0.2(4) . . . . ?
C10 C11 O2 C13 -178.2(3) . . . . ?
C14 C13 O2 C11 179.6(2) . . . . ?
O4 C19 O3 Cd1 -21.6(2) . . . . ?
C20 C19 O3 Cd1 155.28(18) . . . . ?
N1 Cd1 O3 C19 99.34(13) 2_766 . . . ?
O1W Cd1 O3 C19 -168.79(13) . . . . ?
N2 Cd1 O3 C19 -86.00(14) . . . . ?
O6 Cd1 O3 C19 -176.1(8) . . . . ?
O4 Cd1 O3 C19 11.69(12) . . . . ?
O5 Cd1 O3 C19 -13.67(16) . . . . ?
C23 Cd1 O3 C19 -16.3(2) . . . . ?
O3 C19 O4 Cd1 22.0(2) . . . . ?
C20 C19 O4 Cd1 -154.96(17) . . . . ?
N1 Cd1 O4 C19 -103.50(13) 2_766 . . . ?
O1W Cd1 O4 C19 -12.39(19) . . . . ?
N2 Cd1 O4 C19 62.75(13) . . . . ?
O6 Cd1 O4 C19 169.09(12) . . . . ?
O5 Cd1 O4 C19 148.70(14) . . . . ?
O3 Cd1 O4 C19 -11.55(12) . . . . ?
C23 Cd1 O4 C19 157.16(13) . . . . ?
O6 C23 O5 Cd1 -1.8(2) . . . . ?
C24 C23 O5 Cd1 176.66(17) . . . . ?
N1 Cd1 O5 C23 76.79(14) 2_766 . . . ?
O1W Cd1 O5 C23 -32.77(16) . . . . ?
N2 Cd1 O5 C23 -109.61(14) . . . . ?
O6 Cd1 O5 C23 1.00(12) . . . . ?
O4 Cd1 O5 C23 161.87(14) . . . . ?
O3 Cd1 O5 C23 -177.67(12) . . . . ?
C19 Cd1 O5 C23 176.02(13) . . . . ?
O5 C23 O6 Cd1 1.9(2) . . . . ?
C24 C23 O6 Cd1 -176.60(16) . . . . ?
N1 Cd1 O6 C23 -113.15(14) 2_766 . . . ?
O1W Cd1 O6 C23 154.90(14) . . . . ?
N2 Cd1 O6 C23 73.03(14) . . . . ?
O4 Cd1 O6 C23 -25.95(16) . . . . ?
O5 Cd1 O6 C23 -1.00(12) . . . . ?
O3 Cd1 O6 C23 162.3(8) . . . . ?
C19 Cd1 O6 C23 -13.3(2) . . . . ?

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
C17 H17 O5 0.93 2.55 3.212(3) 128.5 .
O1W H1WA O5 0.797(18) 2.15(2) 2.849(2) 146(3) 1_655
O1W H1WB O4 0.825(18) 1.871(19) 2.681(2) 167(3) 1_655
C3 H3 O5 0.93 2.59 3.387(3) 144.0 1_656
C5 H5 O3 0.93 2.54 3.253(3) 133.7 2_766

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.049
_database_code_depnum_ccdc_archive 'CCDC 1009552'
