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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H28 Cd N6 O6'
_chemical_formula_weight         705.00

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.3849(5)
_cell_length_b                   11.6302(3)
_cell_length_c                   13.8223(6)
_cell_angle_alpha                99.133(3)
_cell_angle_beta                 91.357(4)
_cell_angle_gamma                112.426(4)
_cell_volume                     1517.11(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5840
_cell_measurement_theta_min      2.9920
_cell_measurement_theta_max      29.1669

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       "ω scans'"
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10196
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5917
_reflns_number_gt                5292
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0456P)²+1.3043P] 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         5917
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.69081(2) 0.55191(2) 0.419702(16) 0.02989(9) Uani 1 1 d . . .
C1 C 0.4429(3) 0.6297(3) 0.4087(2) 0.0297(7) Uani 1 1 d . . .
C2 C 0.3409(3) 0.6700(3) 0.3588(2) 0.0271(6) Uani 1 1 d . . .
C3 C 0.3778(3) 0.7400(3) 0.2834(2) 0.0308(7) Uani 1 1 d . . .
C4 C 0.2771(3) 0.7671(3) 0.2350(2) 0.0368(7) Uani 1 1 d . . .
H4 H 0.3027 0.8151 0.1855 0.044 Uiso 1 1 calc R . .
H7 H 1.1799 0.5873 0.4369 0.044 Uiso 1 1 d R . .
C5 C 1.1397(3) 0.7247(3) 0.2582(2) 0.0328(7) Uani 1 1 d . . .
C6 C 1.1028(3) 0.6554(3) 0.3345(2) 0.0295(6) Uani 1 1 d . . .
C7 C 1.2040(3) 0.6308(3) 0.3848(2) 0.0287(6) Uani 1 1 d . . .
C8 C 0.5256(3) 0.7911(3) 0.2536(2) 0.0366(7) Uani 1 1 d . . .
C9 C 0.6378(4) 0.8847(3) 0.3275(3) 0.0395(8) Uani 1 1 d . B .
C10 C 0.7745(4) 0.8972(4) 0.3201(3) 0.0525(10) Uani 1 1 d . . .
H10 H 0.7957 0.8455 0.2700 0.063 Uiso 1 1 calc R . .
C11 C 0.8802(4) 0.9862(4) 0.3870(4) 0.0666(12) Uani 1 1 d . B .
H11 H 0.9720 0.9936 0.3815 0.080 Uiso 1 1 calc R . .
C12 C 0.8522(5) 1.0622(5) 0.4599(4) 0.0784(15) Uani 1 1 d . . .
H12 H 0.9255 1.1280 0.4993 0.094 Uiso 1 1 calc R A 1
C13 C 0.718(4) 1.044(5) 0.477(5) 0.057(9) Uani 0.50(16) 1 d P B 1
C13' C 0.717(4) 1.061(4) 0.455(3) 0.057(7) Uani 0.50(16) 1 d P B 2
H13 H 0.7003 1.1293 0.4890 0.069 Uiso 1 1 calc R . .
C14 C 0.6107(5) 0.9612(5) 0.4017(4) 0.0840(18) Uani 1 1 d . . .
H14 H 0.5207 0.9600 0.4038 0.101 Uiso 1 1 calc R B 1
C15 C 0.9561(3) 0.6117(3) 0.3654(2) 0.0308(7) Uani 1 1 d . . .
C16 C 1.0370(3) 0.7557(3) 0.1995(3) 0.0367(7) Uani 1 1 d . . .
C17 C 0.9233(4) 0.6523(3) 0.1326(2) 0.0385(8) Uani 1 1 d . . .
C18 C 0.8181(5) 0.6766(5) 0.0880(4) 0.0661(12) Uani 1 1 d . . .
H18 H 0.8163 0.7568 0.1023 0.079 Uiso 1 1 calc R . .
C19 C 0.7161(6) 0.5826(6) 0.0227(4) 0.0833(16) Uani 1 1 d . . .
H19 H 0.6447 0.5999 -0.0053 0.100 Uiso 1 1 calc R . .
C20 C 0.7171(5) 0.4668(5) -0.0015(3) 0.0711(13) Uani 1 1 d . . .
H20 H 0.6498 0.4050 -0.0479 0.085 Uiso 1 1 calc R . .
C21 C 0.8178(6) 0.4419(5) 0.0429(4) 0.0776(14) Uani 1 1 d . . .
H21 H 0.8180 0.3611 0.0278 0.093 Uiso 1 1 calc R . .
C22 C 0.9206(5) 0.5328(4) 0.1100(3) 0.0606(11) Uani 1 1 d . . .
H22 H 0.9883 0.5127 0.1400 0.073 Uiso 1 1 calc R . .
C23 C 0.6427(6) 0.2744(5) 0.2900(4) 0.0744(14) Uani 1 1 d . . .
H23 H 0.6953 0.2625 0.3400 0.089 Uiso 1 1 calc R . .
C24 C 0.5433(5) 0.3581(4) 0.2108(3) 0.0550(10) Uani 1 1 d . . .
H24 H 0.5085 0.4139 0.1902 0.066 Uiso 1 1 calc R . .
C25 C 0.7218(5) 0.7284(5) 0.6361(3) 0.0734(14) Uani 1 1 d . . .
H25 H 0.6424 0.7421 0.6189 0.088 Uiso 1 1 calc R . .
C26 C 0.8914(4) 0.6729(4) 0.6249(3) 0.0528(10) Uani 1 1 d . . .
H26 H 0.9571 0.6421 0.6010 0.063 Uiso 1 1 calc R . .
C27 C 0.9839(8) 0.7323(7) 0.8040(5) 0.123(3) Uani 1 1 d . . .
H27A H 0.9272 0.6890 0.8521 0.147 Uiso 1 1 calc R . .
H27B H 1.0482 0.6922 0.7848 0.147 Uiso 1 1 calc R . .
C28 C 1.0588(8) 0.8604(6) 0.8448(6) 0.122(3) Uani 1 1 d . . .
H28A H 0.9931 0.9011 0.8557 0.147 Uiso 1 1 calc R . .
H28B H 1.1203 0.9003 0.7975 0.147 Uiso 1 1 calc R . .
C29 C 1.1470(7) 0.8836(5) 0.9425(4) 0.0939(19) Uani 1 1 d . . .
H29A H 1.0866 0.8683 0.9956 0.113 Uiso 1 1 calc R . .
H29B H 1.1947 0.8259 0.9382 0.113 Uiso 1 1 calc R . .
H30A H 0.1995 0.0682 -0.0434 0.113 Uiso 1 1 d R . .
H30B H 0.3129 0.0236 -0.0883 0.113 Uiso 1 1 d R . .
H31A H 0.2744 0.0631 0.1141 0.113 Uiso 1 1 d R . .
H31B H 0.3759 -0.0007 0.0734 0.113 Uiso 1 1 d R . .
H32A H 0.5120 0.1768 0.0180 0.113 Uiso 1 1 d R . .
H32B H 0.4044 0.2394 0.0426 0.113 Uiso 1 1 d R . .
C30 C 0.2486(8) 0.0132(5) -0.0375(4) 0.097(2) Uani 1 1 d . . .
C31 C 0.3345(6) 0.0586(4) 0.0623(3) 0.0711(13) Uani 1 1 d . . .
C32 C 0.4459(8) 0.1849(5) 0.0644(4) 0.102(2) Uani 1 1 d . . .
N1 N 0.7830(3) 0.6707(3) 0.5718(2) 0.0427(7) Uani 1 1 d . . .
N2 N 0.7853(5) 0.7635(6) 0.7256(3) 0.1027(18) Uani 1 1 d . . .
N3 N 0.8927(5) 0.7249(5) 0.7162(3) 0.0877(15) Uani 1 1 d . . .
N4 N 0.6203(3) 0.3811(3) 0.2932(2) 0.0449(7) Uani 1 1 d . . .
N5 N 0.5217(4) 0.2451(3) 0.1608(2) 0.0647(10) Uani 1 1 d . . .
N6 N 0.5846(5) 0.1880(4) 0.2108(3) 0.0861(14) Uani 1 1 d . . .
O1 O 0.5371(2) 0.6173(2) 0.35760(18) 0.0401(5) Uani 1 1 d . . .
O2 O 0.4282(2) 0.6102(2) 0.49500(17) 0.0404(5) Uani 1 1 d . . .
O3 O 0.9148(2) 0.5203(2) 0.41041(18) 0.0423(6) Uani 1 1 d . . .
O4 O 0.8831(2) 0.6703(2) 0.34582(18) 0.0403(5) Uani 1 1 d . . .
O5 O 1.0554(3) 0.8663(2) 0.2024(2) 0.0565(7) Uani 1 1 d . . .
O6 O 0.5480(3) 0.7604(3) 0.16960(19) 0.0589(8) 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 O1 2.220(2) . ?
Cd1 N1 2.285(3) . ?
Cd1 N4 2.295(3) . ?
Cd1 O4 2.317(2) . ?
Cd1 O2 2.339(2) 2_666 ?
Cd1 O3 2.493(2) . ?
Cd1 C15 2.727(3) . ?
C1 O2 1.251(4) . ?
C1 O1 1.259(4) . ?
C1 C2 1.506(4) . ?
C2 C7 1.393(4) 1_455 ?
C2 C3 1.395(4) . ?
C3 C4 1.388(4) . ?
C3 C8 1.513(4) . ?
C4 C5 1.385(4) 1_455 ?
C4 H4 0.9300 . ?
C5 C4 1.385(4) 1_655 ?
C5 C6 1.401(4) . ?
C5 C16 1.507(4) . ?
C6 C7 1.388(4) . ?
C6 C15 1.507(4) . ?
C7 C2 1.393(4) 1_655 ?
C7 H7 0.9300 . ?
C8 O6 1.215(4) . ?
C8 C9 1.486(5) . ?
C9 C14 1.356(6) . ?
C9 C10 1.378(5) . ?
C10 C11 1.383(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.345(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.36(4) . ?
C12 C13' 1.40(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.43(5) . ?
C13' C14 1.35(4) . ?
C13' H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O4 1.248(4) . ?
C15 O3 1.255(4) . ?
C16 O5 1.220(4) . ?
C16 C17 1.486(5) . ?
C17 C22 1.364(5) . ?
C17 C18 1.383(5) . ?
C18 C19 1.374(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.339(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.346(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N6 1.315(6) . ?
C23 N4 1.341(5) . ?
C23 H23 0.9300 . ?
C24 N4 1.307(5) . ?
C24 N5 1.317(5) . ?
C24 H24 0.9300 . ?
C25 N2 1.315(6) . ?
C25 N1 1.342(5) . ?
C25 H25 0.9300 . ?
C26 N3 1.307(5) . ?
C26 N1 1.319(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.404(9) . ?
C27 N3 1.492(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.541(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.450(8) 1_666 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C29 1.450(8) 1_444 ?
C30 C31 1.526(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9701 . ?
C31 C32 1.478(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N5 1.456(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9701 . ?
N2 N3 1.355(6) . ?
N5 N6 1.342(6) . ?
O2 Cd1 2.339(2) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 N1 109.40(10) . . ?
O1 Cd1 N4 89.76(10) . . ?
N1 Cd1 N4 158.79(12) . . ?
O1 Cd1 O4 97.72(8) . . ?
N1 Cd1 O4 92.18(10) . . ?
N4 Cd1 O4 94.20(10) . . ?
O1 Cd1 O2 108.43(8) . 2_666 ?
N1 Cd1 O2 85.31(10) . 2_666 ?
N4 Cd1 O2 79.87(10) . 2_666 ?
O4 Cd1 O2 153.07(8) . 2_666 ?
O1 Cd1 O3 149.57(8) . . ?
N1 Cd1 O3 86.03(10) . . ?
N4 Cd1 O3 81.32(10) . . ?
O4 Cd1 O3 54.46(8) . . ?
O2 Cd1 O3 98.61(8) 2_666 . ?
O1 Cd1 C15 124.01(9) . . ?
N1 Cd1 C15 88.85(10) . . ?
N4 Cd1 C15 87.68(10) . . ?
O4 Cd1 C15 27.12(9) . . ?
O2 Cd1 C15 125.95(9) 2_666 . ?
O3 Cd1 C15 27.35(8) . . ?
O2 C1 O1 125.4(3) . . ?
O2 C1 C2 119.2(3) . . ?
O1 C1 C2 115.5(3) . . ?
C7 C2 C3 119.1(3) 1_455 . ?
C7 C2 C1 119.2(3) 1_455 . ?
C3 C2 C1 121.6(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 C8 118.1(3) . . ?
C2 C3 C8 122.4(3) . . ?
C5 C4 C3 121.8(3) 1_455 . ?
C5 C4 H4 119.1 1_455 . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 118.8(3) 1_655 . ?
C4 C5 C16 118.0(3) 1_655 . ?
C6 C5 C16 123.2(3) . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 C15 119.5(3) . . ?
C5 C6 C15 120.9(3) . . ?
C6 C7 C2 121.3(3) . 1_655 ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 1_655 . ?
O6 C8 C9 121.9(3) . . ?
O6 C8 C3 119.7(3) . . ?
C9 C8 C3 118.2(3) . . ?
C14 C9 C10 118.3(4) . . ?
C14 C9 C8 121.9(4) . . ?
C10 C9 C8 119.8(3) . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.6(17) . . ?
C11 C12 C13' 116.8(18) . . ?
C13 C12 C13' 16(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C13' C12 H12 121.0 . . ?
C12 C13 C14 117(3) . . ?
C14 C13' C12 120(3) . . ?
C14 C13' H13 120.1 . . ?
C12 C13' H13 120.1 . . ?
C13' C14 C9 120.0(18) . . ?
C13' C14 C13 16(3) . . ?
C9 C14 C13 121.3(17) . . ?
C13' C14 H14 118.1 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
O4 C15 O3 123.7(3) . . ?
O4 C15 C6 117.6(3) . . ?
O3 C15 C6 118.7(3) . . ?
O4 C15 Cd1 57.82(16) . . ?
O3 C15 Cd1 65.85(17) . . ?
C6 C15 Cd1 175.2(2) . . ?
O5 C16 C17 121.3(3) . . ?
O5 C16 C5 119.1(3) . . ?
C17 C16 C5 119.4(3) . . ?
C22 C17 C18 117.7(4) . . ?
C22 C17 C16 122.3(3) . . ?
C18 C17 C16 120.0(3) . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 121.6(5) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 118.4(4) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C20 C21 C22 121.8(5) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C17 C22 C21 120.3(4) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
N6 C23 N4 114.9(4) . . ?
N6 C23 H23 122.6 . . ?
N4 C23 H23 122.6 . . ?
N4 C24 N5 110.7(4) . . ?
N4 C24 H24 124.7 . . ?
N5 C24 H24 124.7 . . ?
N2 C25 N1 113.4(4) . . ?
N2 C25 H25 123.3 . . ?
N1 C25 H25 123.3 . . ?
N3 C26 N1 109.9(4) . . ?
N3 C26 H26 125.0 . . ?
N1 C26 H26 125.0 . . ?
C28 C27 N3 108.2(6) . . ?
C28 C27 H27A 110.1 . . ?
N3 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
N3 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C27 C28 C29 114.4(6) . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C28 109.3(5) 1_666 . ?
C30 C29 H29A 109.8 1_666 . ?
C28 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 1_666 . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C29 C30 C31 116.9(5) 1_444 . ?
C29 C30 H30A 108.1 1_444 . ?
C31 C30 H30A 108.1 . . ?
C29 C30 H30B 108.1 1_444 . ?
C31 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
C32 C31 C30 109.5(4) . . ?
C32 C31 H31A 109.8 . . ?
C30 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
N5 C32 C31 114.1(4) . . ?
N5 C32 H32A 108.7 . . ?
C31 C32 H32A 108.7 . . ?
N5 C32 H32B 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C26 N1 C25 103.8(3) . . ?
C26 N1 Cd1 126.9(3) . . ?
C25 N1 Cd1 127.5(3) . . ?
C25 N2 N3 102.8(4) . . ?
C26 N3 N2 110.0(4) . . ?
C26 N3 C27 128.6(5) . . ?
N2 N3 C27 121.1(5) . . ?
C24 N4 C23 102.5(3) . . ?
C24 N4 Cd1 130.4(3) . . ?
C23 N4 Cd1 127.0(3) . . ?
C24 N5 N6 110.1(3) . . ?
C24 N5 C32 128.3(4) . . ?
N6 N5 C32 121.6(4) . . ?
C23 N6 N5 101.9(4) . . ?
C1 O1 Cd1 119.5(2) . . ?
C1 O2 Cd1 140.1(2) . 2_666 ?
C15 O3 Cd1 86.80(18) . . ?
C15 O4 Cd1 95.06(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C7 -29.5(4) . . . 1_455 ?
O1 C1 C2 C7 149.8(3) . . . 1_455 ?
O2 C1 C2 C3 153.9(3) . . . . ?
O1 C1 C2 C3 -26.8(4) . . . . ?
C7 C2 C3 C4 -1.1(5) 1_455 . . . ?
C1 C2 C3 C4 175.4(3) . . . . ?
C7 C2 C3 C8 177.2(3) 1_455 . . . ?
C1 C2 C3 C8 -6.2(5) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . 1_455 ?
C8 C3 C4 C5 -179.6(3) . . . 1_455 ?
C4 C5 C6 C7 -0.1(5) 1_655 . . . ?
C16 C5 C6 C7 179.9(3) . . . . ?
C4 C5 C6 C15 177.5(3) 1_655 . . . ?
C16 C5 C6 C15 -2.5(5) . . . . ?
C5 C6 C7 C2 -2.2(4) . . . 1_655 ?
C15 C6 C7 C2 -179.8(3) . . . 1_655 ?
C4 C3 C8 O6 -60.3(5) . . . . ?
C2 C3 C8 O6 121.3(4) . . . . ?
C4 C3 C8 C9 115.8(3) . . . . ?
C2 C3 C8 C9 -62.6(4) . . . . ?
O6 C8 C9 C14 149.6(5) . . . . ?
C3 C8 C9 C14 -26.4(6) . . . . ?
O6 C8 C9 C10 -29.0(5) . . . . ?
C3 C8 C9 C10 155.0(3) . . . . ?
C14 C9 C10 C11 -0.3(7) . . . . ?
C8 C9 C10 C11 178.4(4) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C10 C11 C12 C13 8(4) . . . . ?
C10 C11 C12 C13' -10(2) . . . . ?
C11 C12 C13 C14 -14(8) . . . . ?
C13' C12 C13 C14 67(11) . . . . ?
C11 C12 C13' C14 22(4) . . . . ?
C13 C12 C13' C14 -86(12) . . . . ?
C12 C13' C14 C9 -23(5) . . . . ?
C12 C13' C14 C13 76(12) . . . . ?
C10 C9 C14 C13' 12(2) . . . . ?
C8 C9 C14 C13' -167(2) . . . . ?
C10 C9 C14 C13 -6(4) . . . . ?
C8 C9 C14 C13 175(4) . . . . ?
C12 C13 C14 C13' -77(12) . . . . ?
C12 C13 C14 C9 13(8) . . . . ?
C7 C6 C15 O4 154.9(3) . . . . ?
C5 C6 C15 O4 -22.8(4) . . . . ?
C7 C6 C15 O3 -24.0(4) . . . . ?
C5 C6 C15 O3 158.4(3) . . . . ?
C7 C6 C15 Cd1 136(2) . . . . ?
C5 C6 C15 Cd1 -42(3) . . . . ?
O1 Cd1 C15 O4 15.8(2) . . . . ?
N1 Cd1 C15 O4 -97.0(2) . . . . ?
N4 Cd1 C15 O4 103.9(2) . . . . ?
O2 Cd1 C15 O4 179.60(18) 2_666 . . . ?
O3 Cd1 C15 O4 179.4(3) . . . . ?
O1 Cd1 C15 O3 -163.64(17) . . . . ?
N1 Cd1 C15 O3 83.58(19) . . . . ?
N4 Cd1 C15 O3 -75.50(19) . . . . ?
O4 Cd1 C15 O3 -179.4(3) . . . . ?
O2 Cd1 C15 O3 0.2(2) 2_666 . . . ?
O1 Cd1 C15 C6 36(3) . . . . ?
N1 Cd1 C15 C6 -77(3) . . . . ?
N4 Cd1 C15 C6 124(3) . . . . ?
O4 Cd1 C15 C6 20(2) . . . . ?
O2 Cd1 C15 C6 -161(3) 2_666 . . . ?
O3 Cd1 C15 C6 -161(3) . . . . ?
C4 C5 C16 O5 -62.3(4) 1_655 . . . ?
C6 C5 C16 O5 117.7(4) . . . . ?
C4 C5 C16 C17 112.1(4) 1_655 . . . ?
C6 C5 C16 C17 -67.9(4) . . . . ?
O5 C16 C17 C22 163.7(4) . . . . ?
C5 C16 C17 C22 -10.6(5) . . . . ?
O5 C16 C17 C18 -13.9(6) . . . . ?
C5 C16 C17 C18 171.7(4) . . . . ?
C22 C17 C18 C19 -0.7(7) . . . . ?
C16 C17 C18 C19 177.1(5) . . . . ?
C17 C18 C19 C20 -1.6(9) . . . . ?
C18 C19 C20 C21 2.7(9) . . . . ?
C19 C20 C21 C22 -1.6(9) . . . . ?
C18 C17 C22 C21 1.7(7) . . . . ?
C16 C17 C22 C21 -176.0(4) . . . . ?
C20 C21 C22 C17 -0.6(8) . . . . ?
N3 C27 C28 C29 174.1(6) . . . . ?
C27 C28 C29 C30 163.6(7) . . . 1_666 ?
C29 C30 C31 C32 171.7(6) 1_444 . . . ?
C30 C31 C32 N5 171.7(5) . . . . ?
N3 C26 N1 C25 2.0(5) . . . . ?
N3 C26 N1 Cd1 -163.7(3) . . . . ?
N2 C25 N1 C26 -1.1(6) . . . . ?
N2 C25 N1 Cd1 164.4(4) . . . . ?
O1 Cd1 N1 C26 -169.1(3) . . . . ?
N4 Cd1 N1 C26 37.3(5) . . . . ?
O4 Cd1 N1 C26 -70.2(3) . . . . ?
O2 Cd1 N1 C26 83.0(3) 2_666 . . . ?
O3 Cd1 N1 C26 -16.0(3) . . . . ?
C15 Cd1 N1 C26 -43.3(3) . . . . ?
O1 Cd1 N1 C25 28.5(4) . . . . ?
N4 Cd1 N1 C25 -125.1(4) . . . . ?
O4 Cd1 N1 C25 127.4(4) . . . . ?
O2 Cd1 N1 C25 -79.4(4) 2_666 . . . ?
O3 Cd1 N1 C25 -178.4(4) . . . . ?
C15 Cd1 N1 C25 154.3(4) . . . . ?
N1 C25 N2 N3 -0.1(7) . . . . ?
N1 C26 N3 N2 -2.2(6) . . . . ?
N1 C26 N3 C27 171.3(6) . . . . ?
C25 N2 N3 C26 1.4(7) . . . . ?
C25 N2 N3 C27 -172.7(6) . . . . ?
C28 C27 N3 C26 121.0(8) . . . . ?
C28 C27 N3 N2 -66.1(9) . . . . ?
N5 C24 N4 C23 -0.4(5) . . . . ?
N5 C24 N4 Cd1 -176.6(3) . . . . ?
N6 C23 N4 C24 0.2(6) . . . . ?
N6 C23 N4 Cd1 176.5(4) . . . . ?
O1 Cd1 N4 C24 12.9(4) . . . . ?
N1 Cd1 N4 C24 168.0(3) . . . . ?
O4 Cd1 N4 C24 -84.8(4) . . . . ?
O2 Cd1 N4 C24 121.7(4) 2_666 . . . ?
O3 Cd1 N4 C24 -137.9(4) . . . . ?
C15 Cd1 N4 C24 -111.2(4) . . . . ?
O1 Cd1 N4 C23 -162.5(4) . . . . ?
N1 Cd1 N4 C23 -7.3(6) . . . . ?
O4 Cd1 N4 C23 99.8(4) . . . . ?
O2 Cd1 N4 C23 -53.7(4) 2_666 . . . ?
O3 Cd1 N4 C23 46.8(4) . . . . ?
C15 Cd1 N4 C23 73.5(4) . . . . ?
N4 C24 N5 N6 0.6(6) . . . . ?
N4 C24 N5 C32 -177.8(5) . . . . ?
C31 C32 N5 C24 -126.3(6) . . . . ?
C31 C32 N5 N6 55.5(8) . . . . ?
N4 C23 N6 N5 0.2(6) . . . . ?
C24 N5 N6 C23 -0.5(6) . . . . ?
C32 N5 N6 C23 178.0(5) . . . . ?
O2 C1 O1 Cd1 1.3(4) . . . . ?
C2 C1 O1 Cd1 -177.90(18) . . . . ?
N1 Cd1 O1 C1 -50.2(2) . . . . ?
N4 Cd1 O1 C1 120.6(2) . . . . ?
O4 Cd1 O1 C1 -145.2(2) . . . . ?
O2 Cd1 O1 C1 41.3(2) 2_666 . . . ?
O3 Cd1 O1 C1 -167.2(2) . . . . ?
C15 Cd1 O1 C1 -152.4(2) . . . . ?
O1 C1 O2 Cd1 -92.2(4) . . . 2_666 ?
C2 C1 O2 Cd1 87.0(4) . . . 2_666 ?
O4 C15 O3 Cd1 -0.6(3) . . . . ?
C6 C15 O3 Cd1 178.2(3) . . . . ?
O1 Cd1 O3 C15 27.4(3) . . . . ?
N1 Cd1 O3 C15 -95.2(2) . . . . ?
N4 Cd1 O3 C15 101.9(2) . . . . ?
O4 Cd1 O3 C15 0.34(17) . . . . ?
O2 Cd1 O3 C15 -179.83(18) 2_666 . . . ?
O3 C15 O4 Cd1 0.7(3) . . . . ?
C6 C15 O4 Cd1 -178.2(2) . . . . ?
O1 Cd1 O4 C15 -166.87(19) . . . . ?
N1 Cd1 O4 C15 83.2(2) . . . . ?
N4 Cd1 O4 C15 -76.5(2) . . . . ?
O2 Cd1 O4 C15 -0.7(3) 2_666 . . . ?
O3 Cd1 O4 C15 -0.34(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.033
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.078

_database_code_depnum_ccdc_archive 'CCDC 975867'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'C38 H32 Cd N4 O6'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C38 H32 Cd N4 O6'
_chemical_formula_sum            'C38 H32 Cd N4 O6'
_chemical_formula_weight         753.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   10.430(5)
_cell_length_b                   20.209(8)
_cell_length_c                   16.880(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.816(7)
_cell_angle_gamma                90.00
_cell_volume                     3440(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7371
_cell_measurement_theta_min      2.0155
_cell_measurement_theta_max      27.5243

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2400
_exptl_crystal_size_min          0.2300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8224
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26547
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.47
_reflns_number_total             7803
_reflns_number_gt                6532
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0658P)²+1.8678P] 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         7803
_refine_ls_number_parameters     442
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1562
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.187
_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 0.81240(3) 0.556469(15) 0.445483(18) 0.02810(12) Uani 1 1 d . . .
C1 C 0.5646(4) 0.6103(2) 0.4156(3) 0.0337(10) Uani 1 1 d . . .
C2 C 0.1162(4) 0.5950(2) 0.4692(3) 0.0288(9) Uani 1 1 d . . .
C3 C 0.4310(4) 0.6407(2) 0.4080(3) 0.0337(10) Uani 1 1 d . . .
C4 C 0.3402(4) 0.6083(2) 0.4426(3) 0.0321(9) Uani 1 1 d . . .
H4 H 0.3633 0.5678 0.4685 0.038 Uiso 1 1 calc R . .
C5 C 0.2165(4) 0.6350(2) 0.4391(3) 0.0280(9) Uani 1 1 d . . .
C6 C 0.1833(4) 0.6962(2) 0.4021(3) 0.0324(10) Uani 1 1 d . . .
C7 C 0.2736(4) 0.7292(2) 0.3683(3) 0.0353(10) Uani 1 1 d . . .
H7 H 0.2509 0.7702 0.3437 0.042 Uiso 1 1 calc R . .
C8 C 0.3967(4) 0.7022(2) 0.3705(3) 0.0348(10) Uani 1 1 d . . .
C9 C 0.0543(4) 0.7306(2) 0.4024(3) 0.0381(11) Uani 1 1 d . . .
C10 C 0.0333(5) 0.7471(2) 0.4846(3) 0.0395(11) Uani 1 1 d . . .
C11 C 0.1387(6) 0.7564(3) 0.5531(4) 0.0545(14) Uani 1 1 d . . .
H11 H 0.2251 0.7511 0.5485 0.065 Uiso 1 1 calc R . .
C12 C 0.1167(8) 0.7733(3) 0.6281(4) 0.078(2) Uani 1 1 d . . .
H12 H 0.1881 0.7808 0.6731 0.094 Uiso 1 1 calc R . .
C13 C -0.0107(9) 0.7790(3) 0.6358(5) 0.078(2) Uani 1 1 d . . .
H13 H -0.0257 0.7893 0.6864 0.094 Uiso 1 1 calc R . .
C14 C -0.1156(8) 0.7695(3) 0.5692(5) 0.077(2) Uani 1 1 d . . .
H14 H -0.2015 0.7737 0.5749 0.093 Uiso 1 1 calc R . .
C15 C -0.0961(5) 0.7537(3) 0.4931(4) 0.0540(15) Uani 1 1 d . . .
H15 H -0.1683 0.7475 0.4482 0.065 Uiso 1 1 calc R . .
C16 C 0.4858(5) 0.7452(2) 0.3336(3) 0.0418(11) Uani 1 1 d . . .
C17 C 0.5076(5) 0.7283(3) 0.2514(3) 0.0461(12) Uani 1 1 d . . .
C18 C 0.5395(7) 0.7807(4) 0.2058(4) 0.075(2) Uani 1 1 d . . .
H18 H 0.5507 0.8233 0.2273 0.090 Uiso 1 1 calc R . .
C19 C 0.5542(9) 0.7677(5) 0.1272(5) 0.102(3) Uani 1 1 d U . .
H19 H 0.5746 0.8023 0.0962 0.122 Uiso 1 1 calc R . .
C20 C 0.5394(7) 0.7063(6) 0.0953(5) 0.103(3) Uani 1 1 d . . .
H20 H 0.5481 0.6990 0.0426 0.123 Uiso 1 1 calc R . .
C21 C 0.5113(7) 0.6541(4) 0.1412(5) 0.089(3) Uani 1 1 d . . .
H21 H 0.5045 0.6114 0.1200 0.107 Uiso 1 1 calc R . .
C22 C 0.4931(6) 0.6650(3) 0.2188(4) 0.0623(16) Uani 1 1 d . . .
H22 H 0.4714 0.6300 0.2487 0.075 Uiso 1 1 calc R . .
C23 C 0.6951(6) 0.4681(3) 0.2844(3) 0.0544(15) Uani 1 1 d . . .
H23 H 0.6474 0.4511 0.3194 0.065 Uiso 1 1 calc R . .
C24 C 0.6745(6) 0.4404(3) 0.2072(3) 0.0531(14) Uani 1 1 d . . .
H24 H 0.6137 0.4062 0.1907 0.064 Uiso 1 1 calc R . .
C25 C 0.7464(5) 0.4647(2) 0.1548(3) 0.0402(11) Uani 1 1 d . . .
C26 C 0.8338(5) 0.5161(3) 0.1829(3) 0.0465(12) Uani 1 1 d . . .
H26 H 0.8845 0.5334 0.1498 0.056 Uiso 1 1 calc R . .
C27 C 0.8453(5) 0.5416(3) 0.2600(3) 0.0424(11) Uani 1 1 d . . .
H27 H 0.9021 0.5773 0.2768 0.051 Uiso 1 1 calc R . .
C28 C 0.7314(6) 0.4342(3) 0.0706(3) 0.0507(13) Uani 1 1 d . . .
H28A H 0.7843 0.3942 0.0759 0.061 Uiso 1 1 calc R . .
H28B H 0.6394 0.4221 0.0476 0.061 Uiso 1 1 calc R . .
C29 C 0.7985(6) 0.4490(2) 0.9422(3) 0.0461(13) Uani 1 1 d . . .
H29A H 0.7164 0.4312 0.9081 0.055 Uiso 1 1 calc R . .
H29B H 0.8606 0.4128 0.9584 0.055 Uiso 1 1 calc R . .
C30 C 0.8549(5) 0.4995(2) 0.8942(3) 0.0434(12) Uani 1 1 d . . .
H30A H 0.9424 0.5126 0.9260 0.052 Uiso 1 1 calc R . .
H30B H 0.8646 0.4792 0.8439 0.052 Uiso 1 1 calc R . .
C31 C 0.7434(6) 0.5856(3) 0.9486(3) 0.0540(14) Uani 1 1 d . . .
H31A H 0.6841 0.6232 0.9344 0.065 Uiso 1 1 calc R . .
H31B H 0.8253 0.6009 0.9854 0.065 Uiso 1 1 calc R . .
C32 C 0.6811(6) 0.5341(3) 0.9908(3) 0.0511(13) Uani 1 1 d . . .
H32A H 0.6596 0.5531 1.0386 0.061 Uiso 1 1 calc R . .
H32B H 0.5998 0.5181 0.9540 0.061 Uiso 1 1 calc R . .
C33 C 0.8364(7) 0.6086(3) 0.8358(3) 0.0579(15) Uani 1 1 d U . .
H33A H 0.9274 0.6133 0.8680 0.069 Uiso 1 1 calc R . .
H33B H 0.7922 0.6506 0.8373 0.069 Uiso 1 1 calc R . .
C34 C 0.7261(6) 0.5550(2) 0.6146(3) 0.0455(12) Uani 1 1 d . . .
H34 H 0.6517 0.5355 0.5800 0.055 Uiso 1 1 calc R . .
C35 C 0.7285(6) 0.5634(3) 0.6959(3) 0.0512(14) Uani 1 1 d . . .
H35 H 0.6576 0.5490 0.7154 0.061 Uiso 1 1 calc R . .
C36 C 0.8366(6) 0.5935(2) 0.7485(3) 0.0445(12) Uani 1 1 d . . .
C37 C 0.9383(5) 0.6129(3) 0.7159(3) 0.0463(12) Uani 1 1 d . . .
H37 H 1.0123 0.6337 0.7490 0.056 Uiso 1 1 calc R . .
C38 C 0.9316(5) 0.6017(3) 0.6346(3) 0.0457(12) Uani 1 1 d . . .
H38 H 1.0032 0.6144 0.6146 0.055 Uiso 1 1 calc R . .
N1 N 0.7790(4) 0.5177(2) 0.3117(2) 0.0387(9) Uani 1 1 d . . .
N2 N 0.7733(4) 0.4800(2) 1.0153(2) 0.0381(9) Uani 1 1 d U . .
N3 N 0.7714(5) 0.5584(2) 0.8738(2) 0.0451(10) Uani 1 1 d . . .
N4 N 0.8269(4) 0.57356(19) 0.5828(2) 0.0387(9) Uani 1 1 d . . .
O1 O 0.6589(3) 0.64728(17) 0.4101(2) 0.0477(9) Uani 1 1 d . . .
O2 O 0.5772(3) 0.54864(15) 0.4280(2) 0.0386(8) Uani 1 1 d . . .
O3 O 0.1564(4) 0.55397(15) 0.5251(2) 0.0425(8) Uani 1 1 d . . .
O4 O -0.0036(3) 0.60684(16) 0.4335(2) 0.0387(7) Uani 1 1 d . . .
O5 O -0.0211(4) 0.7487(2) 0.3393(2) 0.0599(11) Uani 1 1 d . . .
O6 O 0.5241(4) 0.79717(19) 0.3677(3) 0.0664(12) 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 O4 2.227(3) 1_655 ?
Cd1 O3 2.291(3) 3_666 ?
Cd1 N4 2.311(4) . ?
Cd1 N1 2.330(4) . ?
Cd1 O2 2.400(3) . ?
Cd1 O1 2.408(3) . ?
Cd1 C1 2.730(4) . ?
C1 O1 1.258(5) . ?
C1 O2 1.264(5) . ?
C1 C3 1.498(6) . ?
C2 O3 1.245(5) . ?
C2 O4 1.264(5) . ?
C2 C5 1.508(5) . ?
C3 C4 1.396(6) . ?
C3 C8 1.399(6) . ?
C4 C5 1.386(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(6) . ?
C6 C7 1.390(6) . ?
C6 C9 1.516(6) . ?
C7 C8 1.387(6) . ?
C7 H7 0.9300 . ?
C8 C16 1.517(6) . ?
C9 O5 1.207(6) . ?
C9 C10 1.497(7) . ?
C10 C11 1.389(8) . ?
C10 C15 1.399(6) . ?
C11 C12 1.386(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O6 1.215(6) . ?
C16 C17 1.501(7) . ?
C17 C22 1.385(8) . ?
C17 C18 1.399(8) . ?
C18 C19 1.400(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.345(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N1 1.333(6) . ?
C23 C24 1.385(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(7) . ?
C25 C28 1.521(7) . ?
C26 C27 1.376(7) . ?
C26 H26 0.9300 . ?
C27 N1 1.336(6) . ?
C27 H27 0.9300 . ?
C28 N2 1.459(6) 1_554 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N2 1.466(6) . ?
C29 C30 1.513(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N3 1.464(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N3 1.473(6) . ?
C31 C32 1.501(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N2 1.444(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N3 1.456(6) . ?
C33 C36 1.505(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N4 1.349(6) . ?
C34 C35 1.377(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.371(7) . ?
C37 C38 1.375(7) . ?
C37 H37 0.9300 . ?
C38 N4 1.339(6) . ?
C38 H38 0.9300 . ?
N2 C28 1.459(6) 1_556 ?
O3 Cd1 2.291(3) 3_666 ?
O4 Cd1 2.227(3) 1_455 ?

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 O3 112.76(12) 1_655 3_666 ?
O4 Cd1 N4 100.73(13) 1_655 . ?
O3 Cd1 N4 87.65(13) 3_666 . ?
O4 Cd1 N1 89.10(13) 1_655 . ?
O3 Cd1 N1 81.95(14) 3_666 . ?
N4 Cd1 N1 167.86(14) . . ?
O4 Cd1 O2 153.71(11) 1_655 . ?
O3 Cd1 O2 92.66(11) 3_666 . ?
N4 Cd1 O2 86.32(13) . . ?
N1 Cd1 O2 87.93(13) . . ?
O4 Cd1 O1 99.38(11) 1_655 . ?
O3 Cd1 O1 147.62(12) 3_666 . ?
N4 Cd1 O1 90.21(14) . . ?
N1 Cd1 O1 95.22(14) . . ?
O2 Cd1 O1 54.96(11) . . ?
O4 Cd1 C1 126.76(13) 1_655 . ?
O3 Cd1 C1 120.22(13) 3_666 . ?
N4 Cd1 C1 86.65(14) . . ?
N1 Cd1 C1 93.17(14) . . ?
O2 Cd1 C1 27.59(12) . . ?
O1 Cd1 C1 27.43(12) . . ?
O1 C1 O2 123.2(4) . . ?
O1 C1 C3 118.5(4) . . ?
O2 C1 C3 118.3(4) . . ?
O1 C1 Cd1 61.9(2) . . ?
O2 C1 Cd1 61.5(2) . . ?
C3 C1 Cd1 174.4(3) . . ?
O3 C2 O4 126.0(4) . . ?
O3 C2 C5 118.9(4) . . ?
O4 C2 C5 115.1(4) . . ?
C4 C3 C8 118.9(4) . . ?
C4 C3 C1 119.1(4) . . ?
C8 C3 C1 121.9(4) . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 C2 119.7(4) . . ?
C6 C5 C2 120.9(4) . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 C9 118.4(4) . . ?
C5 C6 C9 121.8(4) . . ?
C8 C7 C6 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C3 119.3(4) . . ?
C7 C8 C16 115.1(4) . . ?
C3 C8 C16 125.6(4) . . ?
O5 C9 C10 122.3(4) . . ?
O5 C9 C6 121.0(4) . . ?
C10 C9 C6 116.5(4) . . ?
C11 C10 C15 118.8(5) . . ?
C11 C10 C9 121.9(4) . . ?
C15 C10 C9 119.3(5) . . ?
C10 C11 C12 120.8(6) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.8(7) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.0(6) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.2(6) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 119.3(6) . . ?
C14 C15 H15 120.3 . . ?
C10 C15 H15 120.3 . . ?
O6 C16 C17 121.7(4) . . ?
O6 C16 C8 117.5(4) . . ?
C17 C16 C8 120.1(4) . . ?
C22 C17 C18 119.8(6) . . ?
C22 C17 C16 123.4(5) . . ?
C18 C17 C16 116.7(5) . . ?
C19 C18 C17 118.6(7) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C20 C19 C18 121.6(8) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 119.9(7) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.5(8) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 119.6(6) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N1 C23 C24 124.0(4) . . ?
N1 C23 H23 118.0 . . ?
C24 C23 H23 118.0 . . ?
C23 C24 C25 118.5(5) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 117.7(5) . . ?
C26 C25 C28 121.8(4) . . ?
C24 C25 C28 120.5(5) . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
N1 C27 C26 123.2(5) . . ?
N1 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
N2 C28 C25 111.4(4) 1_554 . ?
N2 C28 H28A 109.4 1_554 . ?
C25 C28 H28A 109.4 . . ?
N2 C28 H28B 109.4 1_554 . ?
C25 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N2 C29 C30 109.9(4) . . ?
N2 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
N2 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
N3 C30 C29 112.7(4) . . ?
N3 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
N3 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
N3 C31 C32 110.7(5) . . ?
N3 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N2 C32 C31 108.8(4) . . ?
N2 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
N2 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
N3 C33 C36 114.0(4) . . ?
N3 C33 H33A 108.8 . . ?
C36 C33 H33A 108.8 . . ?
N3 C33 H33B 108.8 . . ?
C36 C33 H33B 108.8 . . ?
H33A C33 H33B 107.6 . . ?
N4 C34 C35 122.9(5) . . ?
N4 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C34 C35 C36 119.9(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 117.0(5) . . ?
C37 C36 C33 122.0(5) . . ?
C35 C36 C33 120.9(5) . . ?
C36 C37 C38 120.5(5) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
N4 C38 C37 123.1(5) . . ?
N4 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C27 N1 C23 116.8(4) . . ?
C27 N1 Cd1 122.5(3) . . ?
C23 N1 Cd1 120.7(3) . . ?
C32 N2 C28 112.1(4) . 1_556 ?
C32 N2 C29 109.4(4) . . ?
C28 N2 C29 114.5(4) 1_556 . ?
C33 N3 C30 110.8(4) . . ?
C33 N3 C31 109.5(4) . . ?
C30 N3 C31 109.8(4) . . ?
C38 N4 C34 116.6(4) . . ?
C38 N4 Cd1 123.5(3) . . ?
C34 N4 Cd1 119.9(3) . . ?
C1 O1 Cd1 90.7(3) . . ?
C1 O2 Cd1 90.9(3) . . ?
C2 O3 Cd1 144.5(3) . 3_666 ?
C2 O4 Cd1 129.8(3) . 1_455 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cd1 C1 O1 -4.0(3) 1_655 . . . ?
O3 Cd1 C1 O1 -177.8(3) 3_666 . . . ?
N4 Cd1 C1 O1 96.9(3) . . . . ?
N1 Cd1 C1 O1 -95.2(3) . . . . ?
O2 Cd1 C1 O1 -174.6(5) . . . . ?
O4 Cd1 C1 O2 170.6(2) 1_655 . . . ?
O3 Cd1 C1 O2 -3.1(3) 3_666 . . . ?
N4 Cd1 C1 O2 -88.5(3) . . . . ?
N1 Cd1 C1 O2 79.4(3) . . . . ?
O1 Cd1 C1 O2 174.6(5) . . . . ?
O4 Cd1 C1 C3 -100(3) 1_655 . . . ?
O3 Cd1 C1 C3 86(3) 3_666 . . . ?
N4 Cd1 C1 C3 1(3) . . . . ?
N1 Cd1 C1 C3 169(3) . . . . ?
O2 Cd1 C1 C3 90(3) . . . . ?
O1 Cd1 C1 C3 -96(3) . . . . ?
O1 C1 C3 C4 -156.6(4) . . . . ?
O2 C1 C3 C4 22.8(7) . . . . ?
Cd1 C1 C3 C4 -64(3) . . . . ?
O1 C1 C3 C8 20.5(7) . . . . ?
O2 C1 C3 C8 -160.1(4) . . . . ?
Cd1 C1 C3 C8 113(3) . . . . ?
C8 C3 C4 C5 1.2(7) . . . . ?
C1 C3 C4 C5 178.4(4) . . . . ?
C3 C4 C5 C6 -1.6(7) . . . . ?
C3 C4 C5 C2 173.5(4) . . . . ?
O3 C2 C5 C4 29.8(6) . . . . ?
O4 C2 C5 C4 -149.9(4) . . . . ?
O3 C2 C5 C6 -155.2(4) . . . . ?
O4 C2 C5 C6 25.1(6) . . . . ?
C4 C5 C6 C7 0.9(7) . . . . ?
C2 C5 C6 C7 -174.1(4) . . . . ?
C4 C5 C6 C9 -174.9(4) . . . . ?
C2 C5 C6 C9 10.1(7) . . . . ?
C5 C6 C7 C8 0.1(7) . . . . ?
C9 C6 C7 C8 176.1(4) . . . . ?
C6 C7 C8 C3 -0.5(7) . . . . ?
C6 C7 C8 C16 -178.0(5) . . . . ?
C4 C3 C8 C7 -0.2(7) . . . . ?
C1 C3 C8 C7 -177.3(4) . . . . ?
C4 C3 C8 C16 177.1(5) . . . . ?
C1 C3 C8 C16 0.0(8) . . . . ?
C7 C6 C9 O5 58.4(7) . . . . ?
C5 C6 C9 O5 -125.8(5) . . . . ?
C7 C6 C9 C10 -115.4(5) . . . . ?
C5 C6 C9 C10 60.4(6) . . . . ?
O5 C9 C10 C11 -148.0(5) . . . . ?
C6 C9 C10 C11 25.7(6) . . . . ?
O5 C9 C10 C15 31.6(7) . . . . ?
C6 C9 C10 C15 -154.7(4) . . . . ?
C15 C10 C11 C12 -1.4(8) . . . . ?
C9 C10 C11 C12 178.2(5) . . . . ?
C10 C11 C12 C13 2.1(10) . . . . ?
C11 C12 C13 C14 -1.6(11) . . . . ?
C12 C13 C14 C15 0.4(11) . . . . ?
C13 C14 C15 C10 0.3(9) . . . . ?
C11 C10 C15 C14 0.2(8) . . . . ?
C9 C10 C15 C14 -179.4(5) . . . . ?
C7 C8 C16 O6 65.5(7) . . . . ?
C3 C8 C16 O6 -111.9(6) . . . . ?
C7 C8 C16 C17 -105.6(5) . . . . ?
C3 C8 C16 C17 77.0(7) . . . . ?
O6 C16 C17 C22 165.0(6) . . . . ?
C8 C16 C17 C22 -24.3(8) . . . . ?
O6 C16 C17 C18 -17.3(8) . . . . ?
C8 C16 C17 C18 153.4(5) . . . . ?
C22 C17 C18 C19 0.9(10) . . . . ?
C16 C17 C18 C19 -176.9(6) . . . . ?
C17 C18 C19 C20 -0.6(13) . . . . ?
C18 C19 C20 C21 -1.1(14) . . . . ?
C19 C20 C21 C22 2.5(12) . . . . ?
C18 C17 C22 C21 0.4(9) . . . . ?
C16 C17 C22 C21 178.0(5) . . . . ?
C20 C21 C22 C17 -2.1(11) . . . . ?
N1 C23 C24 C25 0.9(10) . . . . ?
C23 C24 C25 C26 -0.8(9) . . . . ?
C23 C24 C25 C28 177.6(6) . . . . ?
C24 C25 C26 C27 -0.8(8) . . . . ?
C28 C25 C26 C27 -179.1(5) . . . . ?
C25 C26 C27 N1 2.4(8) . . . . ?
C26 C25 C28 N2 -23.1(8) . . . 1_554 ?
C24 C25 C28 N2 158.6(5) . . . 1_554 ?
N2 C29 C30 N3 -54.4(6) . . . . ?
N3 C31 C32 N2 62.1(6) . . . . ?
N4 C34 C35 C36 1.4(9) . . . . ?
C34 C35 C36 C37 -0.7(8) . . . . ?
C34 C35 C36 C33 174.7(5) . . . . ?
N3 C33 C36 C37 -147.8(5) . . . . ?
N3 C33 C36 C35 37.1(8) . . . . ?
C35 C36 C37 C38 -0.8(8) . . . . ?
C33 C36 C37 C38 -176.1(5) . . . . ?
C36 C37 C38 N4 1.7(9) . . . . ?
C26 C27 N1 C23 -2.3(8) . . . . ?
C26 C27 N1 Cd1 175.2(4) . . . . ?
C24 C23 N1 C27 0.6(9) . . . . ?
C24 C23 N1 Cd1 -177.0(5) . . . . ?
O4 Cd1 N1 C27 -13.7(4) 1_655 . . . ?
O3 Cd1 N1 C27 -126.9(4) 3_666 . . . ?
N4 Cd1 N1 C27 -158.1(6) . . . . ?
O2 Cd1 N1 C27 140.1(4) . . . . ?
O1 Cd1 N1 C27 85.6(4) . . . . ?
C1 Cd1 N1 C27 113.0(4) . . . . ?
O4 Cd1 N1 C23 163.7(4) 1_655 . . . ?
O3 Cd1 N1 C23 50.5(4) 3_666 . . . ?
N4 Cd1 N1 C23 19.3(9) . . . . ?
O2 Cd1 N1 C23 -42.5(4) . . . . ?
O1 Cd1 N1 C23 -97.0(4) . . . . ?
C1 Cd1 N1 C23 -69.6(4) . . . . ?
C31 C32 N2 C28 168.7(4) . . . 1_556 ?
C31 C32 N2 C29 -63.1(6) . . . . ?
C30 C29 N2 C32 59.2(6) . . . . ?
C30 C29 N2 C28 -174.1(5) . . . 1_556 ?
C36 C33 N3 C30 74.5(6) . . . . ?
C36 C33 N3 C31 -164.3(5) . . . . ?
C29 C30 N3 C33 173.6(4) . . . . ?
C29 C30 N3 C31 52.5(6) . . . . ?
C32 C31 N3 C33 -177.8(5) . . . . ?
C32 C31 N3 C30 -56.0(6) . . . . ?
C37 C38 N4 C34 -1.1(8) . . . . ?
C37 C38 N4 Cd1 178.7(4) . . . . ?
C35 C34 N4 C38 -0.5(8) . . . . ?
C35 C34 N4 Cd1 179.7(4) . . . . ?
O4 Cd1 N4 C38 -5.4(4) 1_655 . . . ?
O3 Cd1 N4 C38 107.4(4) 3_666 . . . ?
N1 Cd1 N4 C38 138.3(6) . . . . ?
O2 Cd1 N4 C38 -159.8(4) . . . . ?
O1 Cd1 N4 C38 -105.0(4) . . . . ?
C1 Cd1 N4 C38 -132.2(4) . . . . ?
O4 Cd1 N4 C34 174.4(4) 1_655 . . . ?
O3 Cd1 N4 C34 -72.9(4) 3_666 . . . ?
N1 Cd1 N4 C34 -41.9(9) . . . . ?
O2 Cd1 N4 C34 20.0(4) . . . . ?
O1 Cd1 N4 C34 74.8(4) . . . . ?
C1 Cd1 N4 C34 47.6(4) . . . . ?
O2 C1 O1 Cd1 -5.7(5) . . . . ?
C3 C1 O1 Cd1 173.7(4) . . . . ?
O4 Cd1 O1 C1 176.8(3) 1_655 . . . ?
O3 Cd1 O1 C1 3.6(4) 3_666 . . . ?
N4 Cd1 O1 C1 -82.3(3) . . . . ?
N1 Cd1 O1 C1 86.8(3) . . . . ?
O2 Cd1 O1 C1 3.0(3) . . . . ?
O1 C1 O2 Cd1 5.7(5) . . . . ?
C3 C1 O2 Cd1 -173.7(4) . . . . ?
O4 Cd1 O2 C1 -17.1(4) 1_655 . . . ?
O3 Cd1 O2 C1 177.3(3) 3_666 . . . ?
N4 Cd1 O2 C1 89.8(3) . . . . ?
N1 Cd1 O2 C1 -100.9(3) . . . . ?
O1 Cd1 O2 C1 -3.0(3) . . . . ?
O4 C2 O3 Cd1 75.0(6) . . . 3_666 ?
C5 C2 O3 Cd1 -104.7(5) . . . 3_666 ?
O3 C2 O4 Cd1 -5.9(7) . . . 1_455 ?
C5 C2 O4 Cd1 173.8(3) . . . 1_455 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.137

_database_code_depnum_ccdc_archive 'CCDC 890982'
#######################################################################
#
#                 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         'C34 H24 Cd N6 O6'
_chemical_formula_sum            'C34 H24 Cd N6 O6'
_chemical_formula_weight         725.00

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   15.402(5)
_cell_length_b                   10.522(3)
_cell_length_c                   20.877(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.070(17)
_cell_angle_gamma                90.00
_cell_volume                     3089.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5559
_cell_measurement_theta_min      2.1368
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2100
_exptl_crystal_size_min          0.1800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8884
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23818
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7033
_reflns_number_gt                4967
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1030P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7033
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1902
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.58425(2) 0.83607(3) 0.48887(2) 0.03717(16) Uani 1 1 d . . .
C1 C 0.6338(3) 0.5936(5) 0.4708(3) 0.0380(12) Uani 1 1 d . . .
C2 C 0.4142(4) 0.8778(5) 0.5472(3) 0.0369(11) Uani 1 1 d . . .
C3 C 0.6649(3) 0.4655(4) 0.4563(2) 0.0324(10) Uani 1 1 d . . .
C4 C 0.6144(4) 0.3569(5) 0.4589(3) 0.0336(11) Uani 1 1 d . . .
H4 H 0.5631 0.3652 0.4713 0.040 Uiso 1 1 calc R . .
C5 C 0.3623(3) 0.7614(5) 0.5562(3) 0.0336(11) Uani 1 1 d . . .
C6 C 0.2853(4) 0.7743(5) 0.5765(3) 0.0401(12) Uani 1 1 d . . .
C7 C 0.7635(4) 0.3335(5) 0.4187(3) 0.0434(13) Uani 1 1 d . . .
H7 H 0.8126 0.3257 0.4039 0.052 Uiso 1 1 calc R . .
C8 C 0.7406(4) 0.4524(5) 0.4354(3) 0.0376(12) Uani 1 1 d . . .
C9 C 0.2585(4) 0.8997(5) 0.5983(4) 0.0526(16) Uani 1 1 d . . .
C10 C 0.3305(5) 0.9667(6) 0.6604(3) 0.0508(15) Uani 1 1 d . . .
C11 C 0.4069(6) 0.9031(7) 0.7111(4) 0.0665(19) Uani 1 1 d . . .
H11 H 0.4152 0.8168 0.7058 0.080 Uiso 1 1 calc R . .
C12 C 0.4695(7) 0.9661(9) 0.7683(4) 0.092(3) Uani 1 1 d . . .
H12 H 0.5215 0.9238 0.8013 0.111 Uiso 1 1 calc R . .
C13 C 0.4549(10) 1.0945(11) 0.7767(5) 0.125(5) Uani 1 1 d . . .
H13 H 0.4963 1.1370 0.8165 0.150 Uiso 1 1 calc R . .
C14 C 0.3798(10) 1.1594(8) 0.7269(6) 0.112(4) Uani 1 1 d . . .
H14 H 0.3716 1.2457 0.7323 0.135 Uiso 1 1 calc R . .
C15 C 0.3180(7) 1.0958(7) 0.6698(4) 0.078(2) Uani 1 1 d . . .
H15 H 0.2667 1.1388 0.6365 0.093 Uiso 1 1 calc R . .
C16 C 0.7963(4) 0.5631(6) 0.4263(3) 0.0475(14) Uani 1 1 d . . .
C17 C 0.8611(4) 0.6390(5) 0.4883(3) 0.0454(14) Uani 1 1 d . . .
C18 C 0.8788(5) 0.6060(6) 0.5569(4) 0.0628(18) Uani 1 1 d . . .
H18 H 0.8494 0.5353 0.5660 0.075 Uiso 1 1 calc R . .
C19 C 0.9411(6) 0.6798(8) 0.6120(4) 0.082(3) Uani 1 1 d . . .
H19 H 0.9524 0.6589 0.6580 0.099 Uiso 1 1 calc R . .
C20 C 0.9862(6) 0.7834(8) 0.5988(5) 0.084(3) Uani 1 1 d . . .
H20 H 1.0298 0.8299 0.6358 0.101 Uiso 1 1 calc R . .
C21 C 0.9668(7) 0.8170(8) 0.5322(5) 0.085(3) Uani 1 1 d . . .
H21 H 0.9958 0.8883 0.5232 0.103 Uiso 1 1 calc R . .
C22 C 0.9044(6) 0.7465(7) 0.4773(4) 0.074(2) Uani 1 1 d . . .
H22 H 0.8911 0.7720 0.4316 0.089 Uiso 1 1 calc R . .
C23 C 0.7791(4) 0.9205(6) 0.6269(4) 0.0577(17) Uani 1 1 d . . .
H23 H 0.7925 0.9888 0.6041 0.069 Uiso 1 1 calc R . .
C24 C 0.7211(6) 0.7596(9) 0.6506(4) 0.080(2) Uani 1 1 d . . .
H24 H 0.6821 0.6892 0.6450 0.096 Uiso 1 1 calc R . .
C25 C 0.8970(4) 0.9711(7) 0.7501(4) 0.066(2) Uani 1 1 d . . .
H25A H 0.8707 0.9966 0.7832 0.079 Uiso 1 1 calc R . .
H25B H 0.9106 1.0477 0.7300 0.079 Uiso 1 1 calc R . .
C26 C 0.9888(4) 0.8999(7) 0.7891(3) 0.0570(17) Uani 1 1 d . . .
C27 C 1.0677(4) 0.9206(7) 0.7744(3) 0.0515(15) Uani 1 1 d . . .
H27 H 1.0632 0.9751 0.7381 0.062 Uiso 1 1 calc R . .
C28 C 1.1546(4) 0.8596(6) 0.8140(3) 0.0475(14) Uani 1 1 d . . .
C29 C 1.1600(4) 0.7792(6) 0.8676(3) 0.0553(16) Uani 1 1 d . . .
H29 H 1.2168 0.7380 0.8940 0.066 Uiso 1 1 calc R . .
C30 C 1.0806(5) 0.7594(8) 0.8823(4) 0.069(2) Uani 1 1 d . . .
H30 H 1.0853 0.7067 0.9193 0.083 Uiso 1 1 calc R . .
C31 C 0.9948(5) 0.8173(8) 0.8424(4) 0.073(2) Uani 1 1 d . . .
H31 H 0.9415 0.8009 0.8514 0.088 Uiso 1 1 calc R . .
C32 C 0.2367(4) 0.6143(8) 0.2957(4) 0.069(2) Uani 1 1 d . . .
H32A H 0.2611 0.5300 0.3121 0.082 Uiso 1 1 calc R . .
H32B H 0.2149 0.6152 0.2450 0.082 Uiso 1 1 calc R . .
C33 C 0.3956(4) 0.6935(6) 0.3819(3) 0.0493(14) Uani 1 1 d . . .
H33 H 0.4168 0.6196 0.4082 0.059 Uiso 1 1 calc R . .
C34 C 0.3830(4) 0.8777(7) 0.3419(4) 0.0610(17) Uani 1 1 d . . .
H34 H 0.3979 0.9617 0.3369 0.073 Uiso 1 1 calc R . .
N1 N 0.7120(3) 0.8382(5) 0.5960(3) 0.0513(13) Uani 1 1 d . . .
N2 N 0.8256(3) 0.8961(6) 0.6939(3) 0.0555(13) Uani 1 1 d . . .
N3 N 0.7876(5) 0.7901(8) 0.7104(4) 0.089(2) Uani 1 1 d . . .
N4 N 0.3135(3) 0.7063(5) 0.3259(3) 0.0521(13) Uani 1 1 d . . .
N5 N 0.4421(3) 0.8025(5) 0.3941(3) 0.0510(12) Uani 1 1 d . . .
N6 N 0.3046(4) 0.8259(6) 0.2993(3) 0.0681(17) Uani 1 1 d . . .
O1 O 0.6530(3) 0.6878(3) 0.4414(2) 0.0450(9) Uani 1 1 d . . .
O2 O 0.5897(3) 0.6007(4) 0.5094(2) 0.0491(10) Uani 1 1 d . . .
O3 O 0.4984(3) 0.8674(4) 0.5563(2) 0.0488(10) Uani 1 1 d . . .
O4 O 0.3647(3) 0.9769(4) 0.5299(2) 0.0495(10) Uani 1 1 d . . .
O5 O 0.1782(3) 0.9386(5) 0.5695(4) 0.093(2) Uani 1 1 d . . .
O6 O 0.7937(4) 0.5848(5) 0.3682(3) 0.0713(14) 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 O4 2.213(4) 3_676 ?
Cd1 N1 2.298(5) . ?
Cd1 N5 2.302(5) . ?
Cd1 O3 2.314(4) . ?
Cd1 O1 2.321(4) . ?
Cd1 O2 2.509(4) . ?
Cd1 C1 2.733(5) . ?
C1 O2 1.250(7) . ?
C1 O1 1.262(7) . ?
C1 C3 1.502(7) . ?
C2 O3 1.237(6) . ?
C2 O4 1.255(6) . ?
C2 C5 1.515(7) . ?
C3 C4 1.396(7) . ?
C3 C8 1.408(7) . ?
C4 C5 1.367(7) 3_666 ?
C4 H4 0.9300 . ?
C5 C4 1.367(7) 3_666 ?
C5 C6 1.419(7) . ?
C6 C7 1.387(7) 3_666 ?
C6 C9 1.508(8) . ?
C7 C8 1.383(7) . ?
C7 C6 1.387(7) 3_666 ?
C7 H7 0.9300 . ?
C8 C16 1.504(7) . ?
C9 O5 1.205(7) . ?
C9 C10 1.494(9) . ?
C10 C11 1.391(10) . ?
C10 C15 1.397(9) . ?
C11 C12 1.362(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(13) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O6 1.218(7) . ?
C16 C17 1.502(8) . ?
C17 C22 1.380(9) . ?
C17 C18 1.388(9) . ?
C18 C19 1.395(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.345(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N1 1.301(8) . ?
C23 N2 1.312(8) . ?
C23 H23 0.9300 . ?
C24 N3 1.291(10) . ?
C24 N1 1.368(9) . ?
C24 H24 0.9300 . ?
C25 N2 1.468(8) . ?
C25 C26 1.512(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.385(9) . ?
C26 C31 1.386(11) . ?
C27 C28 1.409(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(9) . ?
C28 C32 1.489(9) 4_676 ?
C29 C30 1.392(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.383(10) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 N4 1.458(8) . ?
C32 C28 1.489(9) 4_475 ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N5 1.321(8) . ?
C33 N4 1.334(8) . ?
C33 H33 0.9300 . ?
C34 N6 1.292(9) . ?
C34 N5 1.354(9) . ?
C34 H34 0.9300 . ?
N2 N3 1.368(9) . ?
N4 N6 1.360(8) . ?
O4 Cd1 2.213(4) 3_676 ?

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 86.47(17) 3_676 . ?
O4 Cd1 N5 105.47(17) 3_676 . ?
N1 Cd1 N5 166.97(19) . . ?
O4 Cd1 O3 108.26(15) 3_676 . ?
N1 Cd1 O3 83.19(18) . . ?
N5 Cd1 O3 88.02(17) . . ?
O4 Cd1 O1 105.39(14) 3_676 . ?
N1 Cd1 O1 93.64(17) . . ?
N5 Cd1 O1 88.26(17) . . ?
O3 Cd1 O1 145.91(14) . . ?
O4 Cd1 O2 156.70(13) 3_676 . ?
N1 Cd1 O2 83.56(16) . . ?
N5 Cd1 O2 87.08(17) . . ?
O3 Cd1 O2 91.42(13) . . ?
O1 Cd1 O2 54.55(13) . . ?
O4 Cd1 C1 131.78(16) 3_676 . ?
N1 Cd1 C1 88.11(17) . . ?
N5 Cd1 C1 87.68(17) . . ?
O3 Cd1 C1 118.57(16) . . ?
O1 Cd1 C1 27.39(15) . . ?
O2 Cd1 C1 27.16(14) . . ?
O2 C1 O1 124.2(5) . . ?
O2 C1 C3 119.0(5) . . ?
O1 C1 C3 116.8(5) . . ?
O2 C1 Cd1 66.4(3) . . ?
O1 C1 Cd1 57.8(3) . . ?
C3 C1 Cd1 174.6(4) . . ?
O3 C2 O4 126.4(5) . . ?
O3 C2 C5 118.9(5) . . ?
O4 C2 C5 114.7(5) . . ?
C4 C3 C8 118.5(5) . . ?
C4 C3 C1 119.9(4) . . ?
C8 C3 C1 121.5(4) . . ?
C5 C4 C3 122.2(5) 3_666 . ?
C5 C4 H4 118.9 3_666 . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 119.1(4) 3_666 . ?
C4 C5 C2 120.4(5) 3_666 . ?
C6 C5 C2 120.4(5) . . ?
C7 C6 C5 119.1(5) 3_666 . ?
C7 C6 C9 118.1(5) 3_666 . ?
C5 C6 C9 122.6(5) . . ?
C8 C7 C6 121.4(5) . 3_666 ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 3_666 . ?
C7 C8 C3 119.7(5) . . ?
C7 C8 C16 116.8(5) . . ?
C3 C8 C16 123.4(5) . . ?
O5 C9 C10 121.3(6) . . ?
O5 C9 C6 119.9(6) . . ?
C10 C9 C6 118.5(5) . . ?
C11 C10 C15 118.9(7) . . ?
C11 C10 C9 122.1(6) . . ?
C15 C10 C9 119.0(7) . . ?
C12 C11 C10 120.7(8) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.3(10) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.9(9) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 119.2(9) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C10 121.0(9) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
O6 C16 C17 119.9(5) . . ?
O6 C16 C8 118.9(5) . . ?
C17 C16 C8 121.0(5) . . ?
C22 C17 C18 118.2(6) . . ?
C22 C17 C16 119.3(6) . . ?
C18 C17 C16 122.6(5) . . ?
C17 C18 C19 119.4(6) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 120.6(8) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 119.8(7) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.3(7) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 121.7(8) . . ?
C21 C22 H22 119.2 . . ?
C17 C22 H22 119.2 . . ?
N1 C23 N2 112.1(6) . . ?
N1 C23 H23 123.9 . . ?
N2 C23 H23 123.9 . . ?
N3 C24 N1 115.2(7) . . ?
N3 C24 H24 122.4 . . ?
N1 C24 H24 122.4 . . ?
N2 C25 C26 113.2(6) . . ?
N2 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
N2 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C31 119.9(6) . . ?
C27 C26 C25 121.0(7) . . ?
C31 C26 C25 119.0(6) . . ?
C26 C27 C28 120.5(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.0(6) . . ?
C29 C28 C32 123.1(5) . 4_676 ?
C27 C28 C32 117.9(6) . 4_676 ?
C28 C29 C30 120.2(6) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.7(7) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C26 119.6(7) . . ?
C30 C31 H31 120.2 . . ?
C26 C31 H31 120.2 . . ?
N4 C32 C28 112.9(6) . 4_475 ?
N4 C32 H32A 109.0 . . ?
C28 C32 H32A 109.0 4_475 . ?
N4 C32 H32B 109.0 . . ?
C28 C32 H32B 109.0 4_475 . ?
H32A C32 H32B 107.8 . . ?
N5 C33 N4 109.1(6) . . ?
N5 C33 H33 125.5 . . ?
N4 C33 H33 125.5 . . ?
N6 C34 N5 116.2(7) . . ?
N6 C34 H34 121.9 . . ?
N5 C34 H34 121.9 . . ?
C23 N1 C24 101.5(6) . . ?
C23 N1 Cd1 132.9(4) . . ?
C24 N1 Cd1 124.1(5) . . ?
C23 N2 N3 108.9(6) . . ?
C23 N2 C25 130.7(6) . . ?
N3 N2 C25 119.7(6) . . ?
C24 N3 N2 102.2(6) . . ?
C33 N4 N6 110.7(5) . . ?
C33 N4 C32 128.6(6) . . ?
N6 N4 C32 120.5(6) . . ?
C33 N5 C34 102.6(5) . . ?
C33 N5 Cd1 123.3(4) . . ?
C34 N5 Cd1 133.9(4) . . ?
C34 N6 N4 101.4(6) . . ?
C1 O1 Cd1 94.8(3) . . ?
C1 O2 Cd1 86.4(3) . . ?
C2 O3 Cd1 138.0(4) . . ?
C2 O4 Cd1 124.9(3) . 3_676 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cd1 C1 O2 163.1(3) 3_676 . . . ?
N1 Cd1 C1 O2 79.5(3) . . . . ?
N5 Cd1 C1 O2 -88.1(3) . . . . ?
O3 Cd1 C1 O2 -1.7(4) . . . . ?
O1 Cd1 C1 O2 -178.8(5) . . . . ?
O4 Cd1 C1 O1 -18.1(4) 3_676 . . . ?
N1 Cd1 C1 O1 -101.6(3) . . . . ?
N5 Cd1 C1 O1 90.7(3) . . . . ?
O3 Cd1 C1 O1 177.2(3) . . . . ?
O2 Cd1 C1 O1 178.8(5) . . . . ?
O4 Cd1 C1 C3 -19(4) 3_676 . . . ?
N1 Cd1 C1 C3 -103(4) . . . . ?
N5 Cd1 C1 C3 90(4) . . . . ?
O3 Cd1 C1 C3 176(4) . . . . ?
O1 Cd1 C1 C3 -1(4) . . . . ?
O2 Cd1 C1 C3 178(4) . . . . ?
O2 C1 C3 C4 27.0(7) . . . . ?
O1 C1 C3 C4 -151.7(5) . . . . ?
Cd1 C1 C3 C4 -151(4) . . . . ?
O2 C1 C3 C8 -157.4(5) . . . . ?
O1 C1 C3 C8 24.0(7) . . . . ?
Cd1 C1 C3 C8 25(4) . . . . ?
C8 C3 C4 C5 1.9(8) . . . 3_666 ?
C1 C3 C4 C5 177.7(5) . . . 3_666 ?
O3 C2 C5 C4 -31.0(7) . . . 3_666 ?
O4 C2 C5 C4 147.9(5) . . . 3_666 ?
O3 C2 C5 C6 152.6(5) . . . . ?
O4 C2 C5 C6 -28.5(7) . . . . ?
C4 C5 C6 C7 0.8(8) 3_666 . . 3_666 ?
C2 C5 C6 C7 177.2(5) . . . 3_666 ?
C4 C5 C6 C9 176.2(5) 3_666 . . . ?
C2 C5 C6 C9 -7.4(8) . . . . ?
C6 C7 C8 C3 -1.5(9) 3_666 . . . ?
C6 C7 C8 C16 -178.3(5) 3_666 . . . ?
C4 C3 C8 C7 -0.5(8) . . . . ?
C1 C3 C8 C7 -176.2(5) . . . . ?
C4 C3 C8 C16 176.1(5) . . . . ?
C1 C3 C8 C16 0.3(8) . . . . ?
C7 C6 C9 O5 -58.7(9) 3_666 . . . ?
C5 C6 C9 O5 125.9(7) . . . . ?
C7 C6 C9 C10 115.2(6) 3_666 . . . ?
C5 C6 C9 C10 -60.2(8) . . . . ?
O5 C9 C10 C11 152.9(7) . . . . ?
C6 C9 C10 C11 -21.0(9) . . . . ?
O5 C9 C10 C15 -23.8(10) . . . . ?
C6 C9 C10 C15 162.4(6) . . . . ?
C15 C10 C11 C12 -1.2(11) . . . . ?
C9 C10 C11 C12 -177.8(7) . . . . ?
C10 C11 C12 C13 1.8(13) . . . . ?
C11 C12 C13 C14 -2.2(17) . . . . ?
C12 C13 C14 C15 1.8(18) . . . . ?
C13 C14 C15 C10 -1.1(15) . . . . ?
C11 C10 C15 C14 0.8(11) . . . . ?
C9 C10 C15 C14 177.5(8) . . . . ?
C7 C8 C16 O6 60.0(8) . . . . ?
C3 C8 C16 O6 -116.7(7) . . . . ?
C7 C8 C16 C17 -114.6(6) . . . . ?
C3 C8 C16 C17 68.7(8) . . . . ?
O6 C16 C17 C22 11.3(9) . . . . ?
C8 C16 C17 C22 -174.2(6) . . . . ?
O6 C16 C17 C18 -169.4(7) . . . . ?
C8 C16 C17 C18 5.1(9) . . . . ?
C22 C17 C18 C19 -1.7(11) . . . . ?
C16 C17 C18 C19 178.9(7) . . . . ?
C17 C18 C19 C20 -1.1(13) . . . . ?
C18 C19 C20 C21 2.9(15) . . . . ?
C19 C20 C21 C22 -1.8(15) . . . . ?
C20 C21 C22 C17 -1.1(14) . . . . ?
C18 C17 C22 C21 2.8(12) . . . . ?
C16 C17 C22 C21 -177.8(7) . . . . ?
N2 C25 C26 C27 100.4(8) . . . . ?
N2 C25 C26 C31 -82.7(8) . . . . ?
C31 C26 C27 C28 -0.9(10) . . . . ?
C25 C26 C27 C28 176.0(6) . . . . ?
C26 C27 C28 C29 -0.1(9) . . . . ?
C26 C27 C28 C32 180.0(6) . . . 4_676 ?
C27 C28 C29 C30 -0.3(10) . . . . ?
C32 C28 C29 C30 179.6(7) 4_676 . . . ?
C28 C29 C30 C31 1.7(12) . . . . ?
C29 C30 C31 C26 -2.6(12) . . . . ?
C27 C26 C31 C30 2.2(11) . . . . ?
C25 C26 C31 C30 -174.7(7) . . . . ?
N2 C23 N1 C24 0.1(8) . . . . ?
N2 C23 N1 Cd1 166.0(4) . . . . ?
N3 C24 N1 C23 0.3(10) . . . . ?
N3 C24 N1 Cd1 -167.3(6) . . . . ?
O4 Cd1 N1 C23 1.3(6) 3_676 . . . ?
N5 Cd1 N1 C23 -155.5(8) . . . . ?
O3 Cd1 N1 C23 -107.6(6) . . . . ?
O1 Cd1 N1 C23 106.5(6) . . . . ?
O2 Cd1 N1 C23 160.2(6) . . . . ?
C1 Cd1 N1 C23 133.3(6) . . . . ?
O4 Cd1 N1 C24 164.5(6) 3_676 . . . ?
N5 Cd1 N1 C24 7.8(12) . . . . ?
O3 Cd1 N1 C24 55.7(6) . . . . ?
O1 Cd1 N1 C24 -90.3(6) . . . . ?
O2 Cd1 N1 C24 -36.6(6) . . . . ?
C1 Cd1 N1 C24 -63.4(6) . . . . ?
N1 C23 N2 N3 -0.4(8) . . . . ?
N1 C23 N2 C25 -171.0(6) . . . . ?
C26 C25 N2 C23 -124.8(8) . . . . ?
C26 C25 N2 N3 65.4(9) . . . . ?
N1 C24 N3 N2 -0.5(11) . . . . ?
C23 N2 N3 C24 0.5(9) . . . . ?
C25 N2 N3 C24 172.3(6) . . . . ?
N5 C33 N4 N6 0.6(8) . . . . ?
N5 C33 N4 C32 -175.9(6) . . . . ?
C28 C32 N4 C33 102.2(8) 4_475 . . . ?
C28 C32 N4 N6 -74.0(9) 4_475 . . . ?
N4 C33 N5 C34 -0.7(7) . . . . ?
N4 C33 N5 Cd1 176.2(4) . . . . ?
N6 C34 N5 C33 0.6(9) . . . . ?
N6 C34 N5 Cd1 -175.8(5) . . . . ?
O4 Cd1 N5 C33 171.2(5) 3_676 . . . ?
N1 Cd1 N5 C33 -32.9(11) . . . . ?
O3 Cd1 N5 C33 -80.4(5) . . . . ?
O1 Cd1 N5 C33 65.7(5) . . . . ?
O2 Cd1 N5 C33 11.1(5) . . . . ?
C1 Cd1 N5 C33 38.3(5) . . . . ?
O4 Cd1 N5 C34 -13.1(6) 3_676 . . . ?
N1 Cd1 N5 C34 142.8(8) . . . . ?
O3 Cd1 N5 C34 95.3(6) . . . . ?
O1 Cd1 N5 C34 -118.5(6) . . . . ?
O2 Cd1 N5 C34 -173.1(6) . . . . ?
C1 Cd1 N5 C34 -145.9(6) . . . . ?
N5 C34 N6 N4 -0.3(9) . . . . ?
C33 N4 N6 C34 -0.2(8) . . . . ?
C32 N4 N6 C34 176.6(6) . . . . ?
O2 C1 O1 Cd1 1.3(6) . . . . ?
C3 C1 O1 Cd1 179.9(4) . . . . ?
O4 Cd1 O1 C1 166.1(3) 3_676 . . . ?
N1 Cd1 O1 C1 78.8(3) . . . . ?
N5 Cd1 O1 C1 -88.3(3) . . . . ?
O3 Cd1 O1 C1 -4.4(5) . . . . ?
O2 Cd1 O1 C1 -0.7(3) . . . . ?
O1 C1 O2 Cd1 -1.2(5) . . . . ?
C3 C1 O2 Cd1 -179.8(4) . . . . ?
O4 Cd1 O2 C1 -33.2(6) 3_676 . . . ?
N1 Cd1 O2 C1 -98.5(3) . . . . ?
N5 Cd1 O2 C1 90.6(3) . . . . ?
O3 Cd1 O2 C1 178.5(3) . . . . ?
O1 Cd1 O2 C1 0.7(3) . . . . ?
O4 C2 O3 Cd1 -82.8(7) . . . . ?
C5 C2 O3 Cd1 96.0(6) . . . . ?
O4 Cd1 O3 C2 98.0(5) 3_676 . . . ?
N1 Cd1 O3 C2 -178.0(6) . . . . ?
N5 Cd1 O3 C2 -7.6(6) . . . . ?
O1 Cd1 O3 C2 -91.6(6) . . . . ?
O2 Cd1 O3 C2 -94.7(6) . . . . ?
C1 Cd1 O3 C2 -93.9(6) . . . . ?
O3 C2 O4 Cd1 -0.5(8) . . . 3_676 ?
C5 C2 O4 Cd1 -179.4(3) . . . 3_676 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.719
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.206
_database_code_depnum_ccdc_archive 'CCDC 975868'
