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


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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 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 891655'
#TrackingRef 'Cd.cif'
#==========================================================================
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 Cd N2 O4'
_chemical_formula_sum            'C34 H26 Cd N2 O4'
_chemical_formula_weight         638.98
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'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   10.258(2)
_cell_length_b                   10.714(2)
_cell_length_c                   14.328(3)
_cell_angle_alpha                106.41(3)
_cell_angle_beta                 93.68(3)
_cell_angle_gamma                108.85(3)
_cell_volume                     1408.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6186
_cell_measurement_theta_min      3.0052
_cell_measurement_theta_max      27.4662
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7915
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2000)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11404
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4934
_reflns_number_gt                4092
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4934
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.37602(3) 0.58856(3) 0.45290(2) 0.03231(13) Uani 1 1 d . . .
N1 N 0.3065(4) 0.3973(4) 0.3129(3) 0.0414(9) Uani 1 1 d . . .
N2 N 0.4510(3) 0.7694(4) 0.6009(3) 0.0366(8) Uani 1 1 d . . .
O1 O 0.5731(3) 0.7054(3) 0.3995(2) 0.0444(8) Uani 1 1 d . . .
O2 O 0.6342(3) 0.5583(3) 0.4546(2) 0.0433(8) Uani 1 1 d . . .
O3 O 1.1445(3) 0.5881(3) 0.4622(2) 0.0355(7) Uani 1 1 d . . .
O4 O 1.2698(3) 0.7153(4) 0.3802(2) 0.0475(8) Uani 1 1 d . . .
C1 C 0.2364(5) 0.2657(5) 0.3110(4) 0.0494(12) Uani 1 1 d . . .
H1 H 0.2121 0.2512 0.3702 0.059 Uiso 1 1 calc R . .
C2 C 0.1989(5) 0.1521(5) 0.2271(4) 0.0509(12) Uani 1 1 d . . .
H2 H 0.1526 0.0623 0.2301 0.061 Uiso 1 1 calc R . .
C3 C 0.2291(5) 0.1704(5) 0.1399(4) 0.0497(12) Uani 1 1 d . . .
C4 C 0.3001(6) 0.3052(6) 0.1401(4) 0.0600(14) Uani 1 1 d . . .
H4 H 0.3231 0.3222 0.0813 0.072 Uiso 1 1 calc R . .
C5 C 0.3368(5) 0.4153(6) 0.2290(4) 0.0532(13) Uani 1 1 d . . .
H5 H 0.3853 0.5061 0.2285 0.064 Uiso 1 1 calc R . .
C6 C 0.1885(6) 0.0465(6) 0.0489(4) 0.0553(13) Uani 1 1 d . . .
H6 H 0.1429 -0.0407 0.0564 0.066 Uiso 1 1 calc R . .
C7 C 0.2093(6) 0.0467(6) -0.0382(4) 0.0588(14) Uani 1 1 d . . .
H7 H 0.2563 0.1341 -0.0447 0.071 Uiso 1 1 calc R . .
C8 C 0.1683(5) -0.0742(5) -0.1302(4) 0.0497(12) Uani 1 1 d . . .
C9 C 0.1121(6) -0.2116(7) -0.1322(4) 0.0637(15) Uani 1 1 d . . .
H9 H 0.1009 -0.2312 -0.0726 0.076 Uiso 1 1 calc R . .
C10 C 0.0722(6) -0.3210(6) -0.2209(4) 0.0661(16) Uani 1 1 d . . .
H10 H 0.0348 -0.4137 -0.2212 0.079 Uiso 1 1 calc R . .
C11 C 0.0878(5) -0.2924(6) -0.3078(4) 0.0500(12) Uani 1 1 d . . .
H11 H 0.0596 -0.3653 -0.3682 0.060 Uiso 1 1 calc R . .
C12 C 0.1449(5) -0.1569(5) -0.3062(4) 0.0472(11) Uani 1 1 d . . .
H12 H 0.1572 -0.1376 -0.3657 0.057 Uiso 1 1 calc R . .
C13 C 0.1843(5) -0.0491(5) -0.2185(4) 0.0483(12) Uani 1 1 d . . .
H13 H 0.2227 0.0431 -0.2189 0.058 Uiso 1 1 calc R . .
C14 C 0.5072(5) 0.8992(5) 0.5969(3) 0.0422(11) Uani 1 1 d . . .
H14 H 0.5196 0.9103 0.5349 0.051 Uiso 1 1 calc R . .
C15 C 0.5479(5) 1.0170(5) 0.6784(3) 0.0457(11) Uani 1 1 d . . .
H15 H 0.5849 1.1059 0.6716 0.055 Uiso 1 1 calc R . .
C16 C 0.5331(5) 1.0020(5) 0.7712(3) 0.0423(11) Uani 1 1 d . . .
C17 C 0.4735(5) 0.8673(5) 0.7748(3) 0.0446(11) Uani 1 1 d . . .
H17 H 0.4595 0.8527 0.8357 0.054 Uiso 1 1 calc R . .
C18 C 0.4352(4) 0.7554(5) 0.6894(3) 0.0407(10) Uani 1 1 d . . .
H18 H 0.3962 0.6653 0.6937 0.049 Uiso 1 1 calc R . .
C19 C 0.5770(5) 1.1208(5) 0.8621(4) 0.0498(12) Uani 1 1 d . . .
H19 H 0.5449 1.1055 0.9193 0.060 Uiso 1 1 calc R . .
C20 C 0.6607(6) 1.2514(6) 0.8696(4) 0.0601(14) Uani 1 1 d . . .
H20 H 0.6917 1.2665 0.8120 0.072 Uiso 1 1 calc R . .
C21 C 0.7071(6) 1.3719(6) 0.9612(4) 0.0624(15) Uani 1 1 d . . .
C22 C 0.8229(8) 1.4880(7) 0.9668(5) 0.084(2) Uani 1 1 d . . .
H22 H 0.8683 1.4884 0.9119 0.101 Uiso 1 1 calc R . .
C23 C 0.8729(8) 1.6029(7) 1.0517(6) 0.097(2) Uani 1 1 d . . .
H23 H 0.9517 1.6798 1.0543 0.117 Uiso 1 1 calc R . .
C24 C 0.8058(9) 1.6034(8) 1.1324(5) 0.093(2) Uani 1 1 d . . .
H24 H 0.8408 1.6798 1.1908 0.111 Uiso 1 1 calc R . .
C25 C 0.6908(9) 1.4950(8) 1.1275(5) 0.105(3) Uani 1 1 d . . .
H25 H 0.6420 1.4974 1.1810 0.126 Uiso 1 1 calc R . .
C26 C 0.6437(8) 1.3774(7) 1.0416(5) 0.096(3) Uani 1 1 d . . .
H26 H 0.5657 1.3003 1.0401 0.115 Uiso 1 1 calc R . .
C27 C 0.8114(4) 0.7278(4) 0.4101(3) 0.0285(9) Uani 1 1 d . . .
C28 C 0.8460(4) 0.8500(4) 0.3860(3) 0.0349(9) Uani 1 1 d . . .
H28 H 0.7779 0.8893 0.3787 0.042 Uiso 1 1 calc R . .
C29 C 0.9804(4) 0.9134(5) 0.3729(3) 0.0432(11) Uani 1 1 d . . .
H29 H 1.0044 0.9974 0.3584 0.052 Uiso 1 1 calc R . .
C30 C 1.0792(4) 0.8544(5) 0.3810(3) 0.0367(10) Uani 1 1 d . . .
H30 H 1.1695 0.8969 0.3694 0.044 Uiso 1 1 calc R . .
C31 C 1.0488(4) 0.7336(4) 0.4060(3) 0.0285(9) Uani 1 1 d . . .
C32 C 0.9134(4) 0.6710(4) 0.4217(3) 0.0303(9) Uani 1 1 d . . .
H32 H 0.8911 0.5901 0.4401 0.036 Uiso 1 1 calc R . .
C33 C 0.6626(4) 0.6588(4) 0.4227(3) 0.0283(9) Uani 1 1 d . . .
C34 C 1.1610(4) 0.6747(4) 0.4160(3) 0.0308(9) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.02307(18) 0.0337(2) 0.0420(2) 0.01400(13) 0.00861(12) 0.01037(13)
N1 0.0327(19) 0.051(2) 0.042(2) 0.0108(17) 0.0099(16) 0.0200(18)
N2 0.0287(18) 0.035(2) 0.047(2) 0.0149(16) 0.0090(15) 0.0103(16)
O1 0.0271(15) 0.050(2) 0.068(2) 0.0292(16) 0.0156(14) 0.0188(15)
O2 0.0295(15) 0.0429(19) 0.0607(19) 0.0277(15) 0.0143(14) 0.0063(14)
O3 0.0282(15) 0.0400(17) 0.0456(16) 0.0203(13) 0.0134(12) 0.0148(13)
O4 0.0310(16) 0.059(2) 0.077(2) 0.0458(18) 0.0259(16) 0.0244(15)
C1 0.032(2) 0.046(3) 0.059(3) 0.004(2) 0.007(2) 0.009(2)
C2 0.043(3) 0.047(3) 0.054(3) 0.009(2) 0.013(2) 0.009(2)
C3 0.035(3) 0.046(3) 0.061(3) 0.007(2) 0.000(2) 0.016(2)
C4 0.065(3) 0.081(4) 0.042(3) 0.020(3) 0.020(2) 0.033(3)
C5 0.050(3) 0.059(3) 0.048(3) 0.014(2) 0.013(2) 0.017(3)
C6 0.059(3) 0.055(3) 0.048(3) 0.014(2) 0.012(2) 0.018(3)
C7 0.052(3) 0.069(4) 0.058(3) 0.016(3) 0.008(3) 0.029(3)
C8 0.041(3) 0.047(3) 0.054(3) 0.006(2) 0.002(2) 0.017(2)
C9 0.071(4) 0.072(4) 0.045(3) 0.014(3) 0.016(3) 0.024(3)
C10 0.069(4) 0.048(3) 0.072(4) 0.013(3) 0.020(3) 0.012(3)
C11 0.045(3) 0.053(3) 0.046(3) 0.003(2) 0.008(2) 0.020(2)
C12 0.041(3) 0.048(3) 0.050(3) 0.008(2) -0.001(2) 0.021(2)
C13 0.041(3) 0.048(3) 0.053(3) 0.008(2) 0.001(2) 0.021(2)
C14 0.043(3) 0.037(3) 0.045(2) 0.015(2) 0.010(2) 0.011(2)
C15 0.045(3) 0.033(3) 0.058(3) 0.015(2) 0.010(2) 0.011(2)
C16 0.032(2) 0.045(3) 0.051(3) 0.014(2) 0.010(2) 0.015(2)
C17 0.044(3) 0.048(3) 0.048(3) 0.021(2) 0.014(2) 0.018(2)
C18 0.030(2) 0.040(3) 0.055(3) 0.019(2) 0.012(2) 0.010(2)
C19 0.050(3) 0.051(3) 0.045(3) 0.014(2) 0.010(2) 0.014(2)
C20 0.064(3) 0.057(4) 0.056(3) 0.013(3) 0.011(3) 0.021(3)
C21 0.067(4) 0.056(4) 0.059(3) 0.016(3) 0.005(3) 0.016(3)
C22 0.094(5) 0.068(4) 0.068(4) 0.011(3) 0.021(4) 0.008(4)
C23 0.098(5) 0.059(4) 0.096(5) 0.002(4) 0.025(4) -0.002(4)
C24 0.114(6) 0.075(5) 0.072(4) 0.004(3) 0.007(4) 0.029(5)
C25 0.111(6) 0.091(6) 0.063(4) -0.005(4) 0.032(4) -0.005(5)
C26 0.112(6) 0.062(4) 0.079(5) 0.001(3) 0.046(4) -0.002(4)
C27 0.0220(19) 0.032(2) 0.033(2) 0.0098(16) 0.0086(16) 0.0105(17)
C28 0.028(2) 0.037(2) 0.047(2) 0.0192(19) 0.0100(18) 0.0143(19)
C29 0.034(2) 0.043(3) 0.063(3) 0.030(2) 0.017(2) 0.014(2)
C30 0.029(2) 0.039(3) 0.047(2) 0.0197(19) 0.0155(18) 0.0122(19)
C31 0.0203(19) 0.034(2) 0.038(2) 0.0166(17) 0.0115(16) 0.0120(17)
C32 0.030(2) 0.028(2) 0.033(2) 0.0101(16) 0.0066(16) 0.0088(17)
C33 0.025(2) 0.030(2) 0.030(2) 0.0077(16) 0.0107(16) 0.0106(17)
C34 0.025(2) 0.032(2) 0.033(2) 0.0100(17) 0.0068(16) 0.0067(17)
_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 2.298(4) . ?
Cd1 O2 2.310(3) 2_666 ?
Cd1 O1 2.311(3) . ?
Cd1 N2 2.312(4) . ?
Cd1 O3 2.385(3) 1_455 ?
Cd1 O4 2.392(3) 1_455 ?
Cd1 C34 2.727(4) 1_455 ?
Cd1 O2 2.770(3) . ?
N1 C5 1.312(6) . ?
N1 C1 1.351(6) . ?
N2 C18 1.332(5) . ?
N2 C14 1.342(6) . ?
O1 C33 1.246(5) . ?
O2 C33 1.243(5) . ?
O2 Cd1 2.310(3) 2_666 ?
O3 C34 1.259(5) . ?
O3 Cd1 2.385(3) 1_655 ?
O4 C34 1.258(5) . ?
O4 Cd1 2.392(3) 1_655 ?
C1 C2 1.373(7) . ?
C1 H1 0.9400 . ?
C2 C3 1.358(7) . ?
C2 H2 0.9400 . ?
C3 C4 1.391(8) . ?
C3 C6 1.494(7) . ?
C4 C5 1.399(7) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.279(7) . ?
C6 H6 0.9400 . ?
C7 C8 1.484(7) . ?
C7 H7 0.9400 . ?
C8 C13 1.376(7) . ?
C8 C9 1.388(8) . ?
C9 C10 1.392(8) . ?
C9 H9 0.9400 . ?
C10 C11 1.371(7) . ?
C10 H10 0.9400 . ?
C11 C12 1.371(7) . ?
C11 H11 0.9400 . ?
C12 C13 1.375(7) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 C15 1.376(7) . ?
C14 H14 0.9400 . ?
C15 C16 1.396(7) . ?
C15 H15 0.9400 . ?
C16 C17 1.391(7) . ?
C16 C19 1.462(7) . ?
C17 C18 1.376(7) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.353(8) . ?
C19 H19 0.9400 . ?
C20 C21 1.477(8) . ?
C20 H20 0.9400 . ?
C21 C26 1.355(8) . ?
C21 C22 1.393(9) . ?
C22 C23 1.387(9) . ?
C22 H22 0.9400 . ?
C23 C24 1.382(10) . ?
C23 H23 0.9400 . ?
C24 C25 1.344(10) . ?
C24 H24 0.9400 . ?
C25 C26 1.411(9) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 C28 1.389(6) . ?
C27 C32 1.393(6) . ?
C27 C33 1.513(5) . ?
C28 C29 1.377(6) . ?
C28 H28 0.9400 . ?
C29 C30 1.371(6) . ?
C29 H29 0.9400 . ?
C30 C31 1.384(6) . ?
C30 H30 0.9400 . ?
C31 C32 1.397(5) . ?
C31 C34 1.498(6) . ?
C32 H32 0.9400 . ?
C34 Cd1 2.727(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
N1 Cd1 O2 88.57(13) . 2_666 ?
N1 Cd1 O1 93.81(13) . . ?
O2 Cd1 O1 125.65(11) 2_666 . ?
N1 Cd1 N2 175.08(12) . . ?
O2 Cd1 N2 86.74(12) 2_666 . ?
O1 Cd1 N2 87.72(12) . . ?
N1 Cd1 O3 93.80(12) . 1_455 ?
O2 Cd1 O3 95.32(10) 2_666 1_455 ?
O1 Cd1 O3 138.45(10) . 1_455 ?
N2 Cd1 O3 88.12(12) . 1_455 ?
N1 Cd1 O4 93.62(13) . 1_455 ?
O2 Cd1 O4 150.23(10) 2_666 1_455 ?
O1 Cd1 O4 83.87(10) . 1_455 ?
N2 Cd1 O4 91.19(13) . 1_455 ?
O3 Cd1 O4 54.91(9) 1_455 1_455 ?
N1 Cd1 C34 95.48(13) . 1_455 ?
O2 Cd1 C34 122.76(11) 2_666 1_455 ?
O1 Cd1 C34 111.04(11) . 1_455 ?
N2 Cd1 C34 88.32(12) . 1_455 ?
O3 Cd1 C34 27.50(10) 1_455 1_455 ?
O4 Cd1 C34 27.47(10) 1_455 1_455 ?
N1 Cd1 O2 84.78(12) . . ?
O2 Cd1 O2 76.37(10) 2_666 . ?
O1 Cd1 O2 49.96(10) . . ?
N2 Cd1 O2 92.66(12) . . ?
O3 Cd1 O2 171.59(9) 1_455 . ?
O4 Cd1 O2 133.40(9) 1_455 . ?
C34 Cd1 O2 160.86(10) 1_455 . ?
C5 N1 C1 117.2(4) . . ?
C5 N1 Cd1 118.6(3) . . ?
C1 N1 Cd1 124.2(3) . . ?
C18 N2 C14 117.4(4) . . ?
C18 N2 Cd1 125.0(3) . . ?
C14 N2 Cd1 117.5(3) . . ?
C33 O1 Cd1 104.3(2) . . ?
C33 O2 Cd1 165.5(3) . 2_666 ?
C33 O2 Cd1 82.5(2) . . ?
Cd1 O2 Cd1 103.62(10) 2_666 . ?
C34 O3 Cd1 91.5(2) . 1_655 ?
C34 O4 Cd1 91.2(2) . 1_655 ?
N1 C1 C2 123.5(5) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 119.6(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 117.8(5) . . ?
C2 C3 C6 119.4(5) . . ?
C4 C3 C6 122.7(5) . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.8(5) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 C3 126.8(6) . . ?
C7 C6 H6 116.6 . . ?
C3 C6 H6 116.6 . . ?
C6 C7 C8 128.1(6) . . ?
C6 C7 H7 116.0 . . ?
C8 C7 H7 116.0 . . ?
C13 C8 C9 118.0(5) . . ?
C13 C8 C7 118.4(5) . . ?
C9 C8 C7 123.5(5) . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 120.9(5) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
N2 C14 C15 123.7(4) . . ?
N2 C14 H14 118.1 . . ?
C15 C14 H14 118.1 . . ?
C14 C15 C16 118.8(4) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 117.2(4) . . ?
C17 C16 C19 120.2(4) . . ?
C15 C16 C19 122.6(4) . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
N2 C18 C17 122.8(4) . . ?
N2 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C20 C19 C16 124.6(5) . . ?
C20 C19 H19 117.7 . . ?
C16 C19 H19 117.7 . . ?
C19 C20 C21 125.1(5) . . ?
C19 C20 H20 117.5 . . ?
C21 C20 H20 117.5 . . ?
C26 C21 C22 117.0(6) . . ?
C26 C21 C20 124.0(6) . . ?
C22 C21 C20 119.0(5) . . ?
C23 C22 C21 121.5(6) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 119.5(7) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.1(7) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.5(7) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 122.2(6) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C28 C27 C32 119.6(3) . . ?
C28 C27 C33 119.0(4) . . ?
C32 C27 C33 121.4(4) . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 121.4(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C32 118.4(4) . . ?
C30 C31 C34 119.5(3) . . ?
C32 C31 C34 122.1(3) . . ?
C27 C32 C31 120.4(4) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
O2 C33 O1 122.8(4) . . ?
O2 C33 C27 119.3(4) . . ?
O1 C33 C27 117.9(3) . . ?
O4 C34 O3 122.1(4) . . ?
O4 C34 C31 119.3(3) . . ?
O3 C34 C31 118.7(3) . . ?
O4 C34 Cd1 61.3(2) . 1_655 ?
O3 C34 Cd1 61.0(2) . 1_655 ?
C31 C34 Cd1 174.0(3) . 1_655 ?
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.092


data_2
_database_code_depnum_ccdc_archive 'CCDC 891656'
#TrackingRef 'Cd.cif'
#==========================================================================
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 Cd N2 O4'
_chemical_formula_sum            'C34 H26 Cd N2 O4'
_chemical_formula_weight         638.98
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'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   10.298(2)
_cell_length_b                   10.631(2)
_cell_length_c                   14.608(3)
_cell_angle_alpha                107.72(3)
_cell_angle_beta                 93.61(3)
_cell_angle_gamma                108.14(3)
_cell_volume                     1425.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6303
_cell_measurement_theta_min      2.9734
_cell_measurement_theta_max      27.4391
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7653
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2000)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10799
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4978
_reflns_number_gt                2871
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+7.3993P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.050(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4978
_refine_ls_number_parameters     359
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0993
_refine_ls_wR_factor_ref         0.2133
_refine_ls_wR_factor_gt          0.1903
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.185
_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 0.62347(7) 0.41552(8) 0.55156(7) 0.0680(4) Uani 1 1 d . . .
N1 N 0.6931(7) 0.6116(9) 0.6884(7) 0.062(2) Uani 1 1 d . . .
N2 N 0.5466(8) 0.2316(9) 0.4057(8) 0.066(2) Uani 1 1 d . . .
O1 O 0.7302(7) 0.2843(8) 0.6157(6) 0.079(2) Uani 1 1 d . . .
O2 O 0.8553(6) 0.4149(7) 0.5413(5) 0.0631(18) Uani 1 1 d . . .
O3 O 1.4287(6) 0.3011(7) 0.6044(6) 0.072(2) Uani 1 1 d . . .
O4 O 1.3648(6) 0.4404(7) 0.5409(5) 0.0641(19) Uani 1 1 d . . .
C1 C 0.6773(13) 0.6020(15) 0.7747(11) 0.092(4) Uani 1 1 d . . .
H1 H 0.6273 0.5133 0.7779 0.111 Uiso 1 1 calc R . .
C2 C 0.7327(17) 0.7209(18) 0.8661(11) 0.105(5) Uani 1 1 d . . .
H2 H 0.7182 0.7097 0.9265 0.126 Uiso 1 1 calc R . .
C3 C 0.8090(15) 0.8533(15) 0.8605(11) 0.090(4) Uani 1 1 d . . .
C4 C 0.8157(11) 0.8630(13) 0.7702(10) 0.077(3) Uani 1 1 d . . .
H4 H 0.8569 0.9510 0.7629 0.093 Uiso 1 1 calc R . .
C5 C 0.7604(10) 0.7403(12) 0.6878(9) 0.069(3) Uani 1 1 d . . .
H5 H 0.7720 0.7499 0.6266 0.083 Uiso 1 1 calc R . .
C6 C 0.9086(14) 0.9896(16) 0.9461(11) 0.118(5) Uani 1 1 d D . .
H6 H 0.8865 1.0740 0.9465 0.141 Uiso 1 1 calc R . .
C7 C 0.9257(13) 0.9819(18) 1.0524(13) 0.117(5) Uani 1 1 d . . .
H7 H 0.8782 0.8838 1.0494 0.140 Uiso 1 1 calc R . .
C8 C 0.8766(16) 1.0837(14) 1.1324(12) 0.100(4) Uani 1 1 d . . .
C9 C 0.8339(12) 1.0452(13) 1.2116(10) 0.078(3) Uani 1 1 d . . .
H9 H 0.8007 0.9498 1.2062 0.094 Uiso 1 1 calc R . .
C10 C 0.8408(11) 1.1476(13) 1.2971(10) 0.076(3) Uani 1 1 d . . .
H10 H 0.8122 1.1223 1.3508 0.092 Uiso 1 1 calc R . .
C11 C 0.8890(12) 1.2869(13) 1.3053(10) 0.082(3) Uani 1 1 d . . .
H11 H 0.8989 1.3561 1.3661 0.099 Uiso 1 1 calc R . .
C12 C 0.9228(13) 1.3274(14) 1.2276(11) 0.093(4) Uani 1 1 d . . .
H12 H 0.9516 1.4227 1.2328 0.112 Uiso 1 1 calc R . .
C13 C 0.9129(13) 1.2207(14) 1.1390(10) 0.090(4) Uani 1 1 d . . .
H13 H 0.9319 1.2451 1.0833 0.108 Uiso 1 1 calc R . .
C14 C 0.5582(10) 0.2437(12) 0.3148(10) 0.071(3) Uani 1 1 d . . .
H14 H 0.5965 0.3347 0.3118 0.086 Uiso 1 1 calc R . .
C15 C 0.5169(11) 0.1304(14) 0.2274(10) 0.079(3) Uani 1 1 d . . .
H15 H 0.5243 0.1450 0.1674 0.095 Uiso 1 1 calc R . .
C16 C 0.4654(12) -0.0023(14) 0.2311(11) 0.085(4) Uani 1 1 d . . .
C17 C 0.4492(12) -0.0220(12) 0.3223(11) 0.082(4) Uani 1 1 d . . .
H17 H 0.4120 -0.1124 0.3264 0.098 Uiso 1 1 calc R . .
C18 C 0.4908(11) 0.0978(12) 0.4046(10) 0.076(3) Uani 1 1 d . . .
H18 H 0.4792 0.0851 0.4648 0.091 Uiso 1 1 calc R . .
C19 C 0.4181(15) -0.1261(15) 0.1355(12) 0.110(5) Uani 1 1 d . . .
H19 H 0.4483 -0.1127 0.0787 0.132 Uiso 1 1 calc R . .
C20 C 0.335(2) -0.2536(17) 0.1305(15) 0.152(7) Uani 1 1 d . . .
H20 H 0.3033 -0.2677 0.1869 0.182 Uiso 1 1 calc R . .
C21 C 0.2902(15) -0.3747(12) 0.0353(9) 0.154(5) Uani 1 1 d GU . .
C22 C 0.3602(13) -0.3771(12) -0.0432(11) 0.170(5) Uani 1 1 d GU . .
H22 H 0.4401 -0.3006 -0.0382 0.204 Uiso 1 1 calc R . .
C23 C 0.3120(15) -0.4926(15) -0.1290(9) 0.173(5) Uani 1 1 d GU . .
H23 H 0.3594 -0.4943 -0.1821 0.208 Uiso 1 1 calc R . .
C24 C 0.1939(15) -0.6058(12) -0.1364(9) 0.170(5) Uani 1 1 d GU . .
H24 H 0.1613 -0.6839 -0.1944 0.204 Uiso 1 1 calc R . .
C25 C 0.1238(12) -0.6033(12) -0.0579(11) 0.169(5) Uani 1 1 d GU . .
H25 H 0.0439 -0.6798 -0.0629 0.202 Uiso 1 1 calc R . .
C26 C 0.1720(15) -0.4878(14) 0.0279(9) 0.162(5) Uani 1 1 d GU . .
H26 H 0.1247 -0.4861 0.0810 0.195 Uiso 1 1 calc R . .
C27 C 0.9533(8) 0.2668(9) 0.5918(8) 0.055(2) Uani 1 1 d . . .
C28 C 0.9215(9) 0.1457(10) 0.6169(9) 0.069(3) Uani 1 1 d . . .
H28 H 0.8323 0.1048 0.6291 0.082 Uiso 1 1 calc R . .
C29 C 1.0228(10) 0.0852(11) 0.6240(10) 0.079(4) Uani 1 1 d . . .
H29 H 0.9995 -0.0002 0.6363 0.094 Uiso 1 1 calc R . .
C30 C 1.1593(9) 0.1514(10) 0.6128(8) 0.060(3) Uani 1 1 d . . .
H30 H 1.2291 0.1145 0.6221 0.072 Uiso 1 1 calc R . .
C31 C 1.1891(8) 0.2722(10) 0.5877(8) 0.055(2) Uani 1 1 d . . .
C32 C 1.0869(8) 0.3285(10) 0.5756(7) 0.054(2) Uani 1 1 d . . .
H32 H 1.1077 0.4083 0.5564 0.065 Uiso 1 1 calc R . .
C33 C 0.8386(9) 0.3257(11) 0.5793(8) 0.061(3) Uani 1 1 d . . .
C34 C 1.3396(9) 0.3424(11) 0.5778(8) 0.058(3) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0379(4) 0.0700(6) 0.0974(8) 0.0286(5) 0.0151(4) 0.0201(3)
N1 0.035(4) 0.080(6) 0.074(7) 0.030(5) 0.019(4) 0.016(4)
N2 0.039(4) 0.061(5) 0.103(8) 0.030(5) 0.023(5) 0.019(4)
O1 0.048(4) 0.089(5) 0.122(7) 0.057(5) 0.037(4) 0.027(4)
O2 0.044(3) 0.066(4) 0.087(5) 0.028(4) 0.018(4) 0.026(3)
O3 0.034(3) 0.087(5) 0.110(6) 0.048(5) 0.022(4) 0.028(3)
O4 0.041(3) 0.064(4) 0.074(5) 0.012(4) 0.017(3) 0.008(3)
C1 0.068(8) 0.098(10) 0.108(12) 0.034(9) 0.024(8) 0.026(7)
C2 0.133(13) 0.130(13) 0.079(10) 0.037(10) 0.036(9) 0.077(11)
C3 0.102(10) 0.093(10) 0.089(10) 0.026(8) 0.014(8) 0.058(8)
C4 0.063(7) 0.089(8) 0.085(9) 0.024(8) 0.026(7) 0.036(6)
C5 0.047(5) 0.085(8) 0.068(8) 0.015(7) 0.012(5) 0.022(6)
C6 0.161(16) 0.103(11) 0.083(11) 0.023(9) -0.004(10) 0.051(11)
C7 0.069(8) 0.130(13) 0.157(16) 0.057(12) 0.021(9) 0.033(9)
C8 0.123(12) 0.076(9) 0.100(11) 0.023(8) 0.027(10) 0.037(8)
C9 0.067(7) 0.067(7) 0.081(9) 0.013(7) -0.007(7) 0.013(6)
C10 0.058(6) 0.095(9) 0.085(9) 0.024(7) 0.022(6) 0.043(6)
C11 0.081(8) 0.069(8) 0.090(10) 0.017(7) 0.009(7) 0.027(6)
C12 0.087(9) 0.084(9) 0.107(12) 0.033(9) 0.023(8) 0.028(7)
C13 0.093(9) 0.090(9) 0.085(10) 0.021(8) 0.033(8) 0.035(8)
C14 0.042(5) 0.071(7) 0.098(10) 0.018(7) 0.011(6) 0.027(5)
C15 0.062(7) 0.089(9) 0.097(10) 0.043(8) 0.023(7) 0.028(6)
C16 0.057(7) 0.091(9) 0.098(10) 0.012(8) 0.025(7) 0.033(7)
C17 0.067(7) 0.053(7) 0.115(11) 0.022(7) 0.022(7) 0.013(6)
C18 0.057(6) 0.074(8) 0.102(10) 0.040(7) 0.013(6) 0.023(6)
C19 0.109(11) 0.078(9) 0.104(12) 0.000(8) -0.008(9) 0.016(8)
C20 0.188(19) 0.080(11) 0.145(17) 0.011(11) -0.015(14) 0.025(12)
C21 0.167(11) 0.110(8) 0.151(10) 0.023(8) 0.024(8) 0.024(7)
C22 0.170(10) 0.124(8) 0.161(11) 0.004(8) 0.036(8) 0.020(8)
C23 0.170(11) 0.130(9) 0.161(10) 0.006(8) 0.026(9) 0.016(8)
C24 0.171(11) 0.130(8) 0.160(10) 0.014(8) 0.023(9) 0.023(8)
C25 0.170(11) 0.124(8) 0.159(11) 0.009(8) 0.023(8) 0.021(8)
C26 0.168(10) 0.118(9) 0.157(10) 0.017(8) 0.019(8) 0.022(8)
C27 0.033(4) 0.052(5) 0.080(7) 0.020(5) 0.020(5) 0.018(4)
C28 0.036(5) 0.067(6) 0.115(10) 0.033(6) 0.029(6) 0.028(5)
C29 0.046(5) 0.070(7) 0.133(11) 0.053(7) 0.031(6) 0.017(5)
C30 0.042(5) 0.067(6) 0.084(8) 0.032(6) 0.020(5) 0.028(5)
C31 0.024(4) 0.059(6) 0.078(7) 0.020(5) 0.013(4) 0.013(4)
C32 0.034(4) 0.056(5) 0.071(7) 0.018(5) 0.008(4) 0.019(4)
C33 0.038(5) 0.065(6) 0.091(8) 0.029(6) 0.013(5) 0.030(5)
C34 0.035(5) 0.064(6) 0.062(7) 0.002(5) 0.011(5) 0.018(5)
_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 2.282(9) . ?
Cd1 N2 2.297(10) . ?
Cd1 O3 2.313(6) 1_455 ?
Cd1 O4 2.313(8) 2_766 ?
Cd1 O1 2.378(7) . ?
Cd1 O2 2.404(6) . ?
Cd1 C33 2.725(9) . ?
Cd1 O4 2.757(6) 1_455 ?
Cd1 C34 2.865(9) 1_455 ?
N1 C1 1.312(15) . ?
N1 C5 1.330(13) . ?
N2 C18 1.352(12) . ?
N2 C14 1.381(14) . ?
O1 C33 1.278(11) . ?
O2 C33 1.212(11) . ?
O3 C34 1.223(11) . ?
O3 Cd1 2.313(6) 1_655 ?
O4 C34 1.278(12) . ?
O4 Cd1 2.313(8) 2_766 ?
O4 Cd1 2.757(6) 1_655 ?
C1 C2 1.461(18) . ?
C1 H1 0.9400 . ?
C2 C3 1.413(19) . ?
C2 H2 0.9400 . ?
C3 C4 1.358(17) . ?
C3 C6 1.589(19) . ?
C4 C5 1.404(15) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.58(2) . ?
C6 C7 1.635(9) 2_777 ?
C6 H6 0.9900 . ?
C7 C8 1.56(2) . ?
C7 C6 1.635(9) 2_777 ?
C7 H7 0.9900 . ?
C8 C13 1.357(17) . ?
C8 C9 1.392(18) . ?
C9 C10 1.365(15) . ?
C9 H9 0.9400 . ?
C10 C11 1.372(16) . ?
C10 H10 0.9400 . ?
C11 C12 1.359(17) . ?
C11 H11 0.9400 . ?
C12 C13 1.411(17) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 C15 1.393(16) . ?
C14 H14 0.9400 . ?
C15 C16 1.363(16) . ?
C15 H15 0.9400 . ?
C16 C17 1.421(18) . ?
C16 C19 1.522(17) . ?
C17 C18 1.383(16) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.34(2) . ?
C19 H19 0.9400 . ?
C20 C21 1.505(18) . ?
C20 H20 0.9400 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9400 . ?
C23 C24 1.3900 . ?
C23 H23 0.9400 . ?
C24 C25 1.3900 . ?
C24 H24 0.9400 . ?
C25 C26 1.3900 . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 C28 1.393(13) . ?
C27 C32 1.398(12) . ?
C27 C33 1.524(12) . ?
C28 C29 1.399(13) . ?
C28 H28 0.9400 . ?
C29 C30 1.408(13) . ?
C29 H29 0.9400 . ?
C30 C31 1.391(13) . ?
C30 H30 0.9400 . ?
C31 C32 1.389(12) . ?
C31 C34 1.533(12) . ?
C32 H32 0.9400 . ?
C34 Cd1 2.865(9) 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
N1 Cd1 N2 174.1(3) . . ?
N1 Cd1 O3 94.2(3) . 1_455 ?
N2 Cd1 O3 87.4(3) . 1_455 ?
N1 Cd1 O4 88.6(3) . 2_766 ?
N2 Cd1 O4 85.9(3) . 2_766 ?
O3 Cd1 O4 126.5(2) 1_455 2_766 ?
N1 Cd1 O1 96.1(3) . . ?
N2 Cd1 O1 89.6(3) . . ?
O3 Cd1 O1 84.8(2) 1_455 . ?
O4 Cd1 O1 148.0(2) 2_766 . ?
N1 Cd1 O2 93.6(3) . . ?
N2 Cd1 O2 88.8(3) . . ?
O3 Cd1 O2 138.9(2) 1_455 . ?
O4 Cd1 O2 94.0(2) 2_766 . ?
O1 Cd1 O2 54.2(2) . . ?
N1 Cd1 C33 97.3(3) . . ?
N2 Cd1 C33 87.2(3) . . ?
O3 Cd1 C33 112.5(3) 1_455 . ?
O4 Cd1 C33 120.1(3) 2_766 . ?
O1 Cd1 C33 28.0(3) . . ?
O2 Cd1 C33 26.4(3) . . ?
N1 Cd1 O4 87.4(2) . 1_455 ?
N2 Cd1 O4 89.3(2) . 1_455 ?
O3 Cd1 O4 50.6(2) 1_455 1_455 ?
O4 Cd1 O4 76.3(2) 2_766 1_455 ?
O1 Cd1 O4 135.3(2) . 1_455 ?
O2 Cd1 O4 170.2(2) . 1_455 ?
C33 Cd1 O4 162.9(3) . 1_455 ?
N1 Cd1 C34 92.6(3) . 1_455 ?
N2 Cd1 C34 86.5(3) . 1_455 ?
O3 Cd1 C34 24.5(3) 1_455 1_455 ?
O4 Cd1 C34 102.1(3) 2_766 1_455 ?
O1 Cd1 C34 109.2(3) . 1_455 ?
O2 Cd1 C34 162.9(3) . 1_455 ?
C33 Cd1 C34 136.7(3) . 1_455 ?
O4 Cd1 C34 26.2(2) 1_455 1_455 ?
C1 N1 C5 115.6(11) . . ?
C1 N1 Cd1 121.0(8) . . ?
C5 N1 Cd1 123.2(8) . . ?
C18 N2 C14 114.5(10) . . ?
C18 N2 Cd1 120.2(8) . . ?
C14 N2 Cd1 125.2(7) . . ?
C33 O1 Cd1 91.3(6) . . ?
C33 O2 Cd1 91.7(5) . . ?
C34 O3 Cd1 103.9(7) . 1_655 ?
C34 O4 Cd1 168.5(6) . 2_766 ?
C34 O4 Cd1 81.6(5) . 1_655 ?
Cd1 O4 Cd1 103.7(2) 2_766 1_655 ?
N1 C1 C2 123.9(13) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 117.5(13) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C4 C3 C2 117.5(14) . . ?
C4 C3 C6 113.8(14) . . ?
C2 C3 C6 128.0(14) . . ?
C3 C4 C5 119.2(13) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 125.9(12) . . ?
N1 C5 H5 117.0 . . ?
C4 C5 H5 117.0 . . ?
C3 C6 C7 118.0(13) . . ?
C3 C6 C7 114.8(12) . 2_777 ?
C7 C6 C7 89.4(13) . 2_777 ?
C3 C6 H6 111.0 . . ?
C7 C6 H6 111.0 . . ?
C7 C6 H6 111.0 2_777 . ?
C8 C7 C6 117.0(13) . . ?
C8 C7 C6 120.0(14) . 2_777 ?
C6 C7 C6 90.6(13) . 2_777 ?
C8 C7 H7 109.3 . . ?
C6 C7 H7 109.3 . . ?
C6 C7 H7 109.3 2_777 . ?
C13 C8 C9 119.5(14) . . ?
C13 C8 C7 119.0(14) . . ?
C9 C8 C7 118.8(13) . . ?
C10 C9 C8 119.2(12) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 120.6(13) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 121.5(13) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 117.4(13) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 H12 121.3 . . ?
C8 C13 C12 121.4(14) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
N2 C14 C15 124.4(11) . . ?
N2 C14 H14 117.8 . . ?
C15 C14 H14 117.8 . . ?
C16 C15 C14 118.3(13) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 120.0(12) . . ?
C15 C16 C19 118.4(14) . . ?
C17 C16 C19 121.5(13) . . ?
C18 C17 C16 117.0(11) . . ?
C18 C17 H17 121.5 . . ?
C16 C17 H17 121.5 . . ?
N2 C18 C17 125.6(12) . . ?
N2 C18 H18 117.2 . . ?
C17 C18 H18 117.2 . . ?
C20 C19 C16 121.5(17) . . ?
C20 C19 H19 119.2 . . ?
C16 C19 H19 119.2 . . ?
C19 C20 C21 120.5(19) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C20 123.5(13) . . ?
C26 C21 C20 116.5(13) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28 C27 C32 119.7(8) . . ?
C28 C27 C33 118.5(8) . . ?
C32 C27 C33 121.7(9) . . ?
C27 C28 C29 119.8(8) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 120.4(9) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 118.8(9) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C32 C31 C30 120.8(8) . . ?
C32 C31 C34 122.0(9) . . ?
C30 C31 C34 117.2(8) . . ?
C31 C32 C27 120.3(9) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
O2 C33 O1 122.2(8) . . ?
O2 C33 C27 120.1(9) . . ?
O1 C33 C27 117.6(9) . . ?
O2 C33 Cd1 61.9(5) . . ?
O1 C33 Cd1 60.8(5) . . ?
C27 C33 Cd1 176.7(7) . . ?
O3 C34 O4 123.4(9) . . ?
O3 C34 C31 118.6(10) . . ?
O4 C34 C31 117.9(9) . . ?
O3 C34 Cd1 51.6(5) . 1_655 ?
O4 C34 Cd1 72.2(5) . 1_655 ?
C31 C34 Cd1 167.9(7) . 1_655 ?
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.896
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.130


data_3
_database_code_depnum_ccdc_archive 'CCDC 891657'
#TrackingRef 'Cd.cif'
#==========================================================================
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H24 Cd N2 O6, H2 O'
_chemical_formula_sum            'C34 H26 Cd N2 O7'
_chemical_formula_weight         686.98
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'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   10.300(2)
_cell_length_b                   11.960(2)
_cell_length_c                   14.114(3)
_cell_angle_alpha                70.96(3)
_cell_angle_beta                 70.79(3)
_cell_angle_gamma                66.70(3)
_cell_volume                     1468.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7033
_cell_measurement_theta_min      3.1224
_cell_measurement_theta_max      27.4971
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7410
_exptl_absorpt_correction_T_max  0.8898
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2000)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12268
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5153
_reflns_number_gt                4674
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5153
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.554434(17) 0.194293(16) 0.537123(12) 0.02333(7) Uani 1 1 d . . .
N1 N 0.5646(2) 0.33726(18) 0.37858(14) 0.0253(4) Uani 1 1 d . . .
N2 N 0.5741(2) 1.0167(2) -0.32968(15) 0.0309(5) Uani 1 1 d . . .
O1 O 0.32117(18) 0.30913(17) 0.61646(13) 0.0361(4) Uani 1 1 d . . .
O2 O 0.32634(17) 0.18827(16) 0.52554(13) 0.0311(4) Uani 1 1 d . . .
O3 O -0.1551(2) 0.15247(18) 0.54107(14) 0.0403(5) Uani 1 1 d . . .
O4 O -0.35479(17) 0.30390(16) 0.58617(12) 0.0320(4) Uani 1 1 d . . .
O5 O 0.76418(19) 0.60885(16) -0.09214(12) 0.0337(4) Uani 1 1 d . . .
O6 O 0.6772(2) 0.05290(17) 0.42811(13) 0.0353(4) Uani 1 1 d . . .
H1W H 0.7663 0.0470 0.4038 0.063(11) Uiso 1 1 d R . .
H2W H 0.6735 -0.0206 0.4417 0.055(10) Uiso 1 1 d R . .
O7 O 0.0409(2) -0.0644(2) 0.63841(16) 0.0532(5) Uani 1 1 d . . .
H3W H -0.0199 0.0053 0.6174 0.117(18) Uiso 1 1 d R . .
H4W H 0.0734 -0.1078 0.5934 0.097(15) Uiso 1 1 d R . .
C1 C 0.0947(2) 0.3231(2) 0.59623(17) 0.0250(5) Uani 1 1 d . . .
C2 C 0.0209(3) 0.4301(3) 0.63486(19) 0.0343(6) Uani 1 1 d . . .
H2 H 0.0729 0.4694 0.6494 0.041 Uiso 1 1 calc R . .
C3 C -0.1285(3) 0.4790(3) 0.6520(2) 0.0409(7) Uani 1 1 d . . .
H3 H -0.1780 0.5520 0.6775 0.049 Uiso 1 1 calc R . .
C4 C -0.2054(3) 0.4211(2) 0.6317(2) 0.0347(6) Uani 1 1 d . . .
H4 H -0.3073 0.4539 0.6449 0.042 Uiso 1 1 calc R . .
C5 C -0.1339(2) 0.3151(2) 0.59232(17) 0.0257(5) Uani 1 1 d . . .
C6 C 0.0168(2) 0.2670(2) 0.57406(17) 0.0249(5) Uani 1 1 d . . .
H6 H 0.0664 0.1956 0.5464 0.030 Uiso 1 1 calc R . .
C7 C 0.2575(3) 0.2702(2) 0.57821(18) 0.0270(6) Uani 1 1 d . . .
C8 C -0.2195(3) 0.2530(2) 0.57123(17) 0.0272(6) Uani 1 1 d . . .
C9 C 0.6058(3) 0.4369(2) 0.35798(17) 0.0274(5) Uani 1 1 d . . .
H9 H 0.6193 0.4568 0.4124 0.033 Uiso 1 1 calc R . .
C10 C 0.6295(3) 0.5124(2) 0.26037(17) 0.0290(6) Uani 1 1 d . . .
H10 H 0.6579 0.5820 0.2496 0.035 Uiso 1 1 calc R . .
C11 C 0.6111(3) 0.4847(2) 0.17890(17) 0.0270(5) Uani 1 1 d . . .
C12 C 0.5595(3) 0.3859(2) 0.20119(18) 0.0351(6) Uani 1 1 d . . .
H12 H 0.5390 0.3673 0.1490 0.042 Uiso 1 1 calc R . .
C13 C 0.5384(3) 0.3151(2) 0.30062(18) 0.0343(6) Uani 1 1 d . . .
H13 H 0.5039 0.2481 0.3143 0.041 Uiso 1 1 calc R . .
C14 C 0.4693(3) 1.0077(3) -0.2448(2) 0.0400(7) Uani 1 1 d . . .
H14 H 0.3806 1.0735 -0.2418 0.048 Uiso 1 1 calc R . .
C15 C 0.4826(3) 0.9079(3) -0.1608(2) 0.0408(7) Uani 1 1 d . . .
H15 H 0.4044 0.9067 -0.1029 0.049 Uiso 1 1 calc R . .
C16 C 0.6128(3) 0.8087(2) -0.16221(18) 0.0325(6) Uani 1 1 d . . .
C17 C 0.7217(3) 0.8164(2) -0.25244(19) 0.0354(6) Uani 1 1 d . . .
H17 H 0.8107 0.7510 -0.2584 0.042 Uiso 1 1 calc R . .
C18 C 0.6986(3) 0.9190(3) -0.33213(19) 0.0364(6) Uani 1 1 d . . .
H18 H 0.7737 0.9217 -0.3919 0.044 Uiso 1 1 calc R . .
C19 C 0.4006(3) 0.8270(3) 0.1319(2) 0.0546(8) Uani 1 1 d . . .
H19 H 0.4845 0.8325 0.1403 0.066 Uiso 1 1 calc R . .
C20 C 0.2657(4) 0.8987(3) 0.1775(3) 0.0601(9) Uani 1 1 d . . .
H20 H 0.2589 0.9529 0.2157 0.072 Uiso 1 1 calc R . .
C21 C 0.1436(4) 0.8912(3) 0.1676(2) 0.0521(8) Uani 1 1 d . . .
H21 H 0.0517 0.9394 0.1989 0.062 Uiso 1 1 calc R . .
C22 C 0.1552(4) 0.8136(4) 0.1121(3) 0.0817(13) Uani 1 1 d . . .
H22 H 0.0707 0.8088 0.1041 0.098 Uiso 1 1 calc R . .
C23 C 0.2902(4) 0.7408(4) 0.0665(3) 0.0706(11) Uani 1 1 d . . .
H23 H 0.2958 0.6858 0.0296 0.085 Uiso 1 1 calc R . .
C24 C 0.4146(3) 0.7479(2) 0.07451(18) 0.0312(6) Uani 1 1 d . . .
C25 C 1.0053(3) 0.3949(3) -0.0970(2) 0.0415(7) Uani 1 1 d . . .
H25 H 0.9899 0.4552 -0.1582 0.050 Uiso 1 1 calc R . .
C26 C 1.1285(3) 0.2908(3) -0.0996(2) 0.0488(8) Uani 1 1 d . . .
H26 H 1.1952 0.2805 -0.1627 0.059 Uiso 1 1 calc R . .
C27 C 1.1545(3) 0.2028(3) -0.0115(3) 0.0513(8) Uani 1 1 d . . .
H27 H 1.2382 0.1320 -0.0139 0.062 Uiso 1 1 calc R . .
C28 C 1.0565(3) 0.2189(3) 0.0808(2) 0.0498(8) Uani 1 1 d . . .
H28 H 1.0749 0.1589 0.1416 0.060 Uiso 1 1 calc R . .
C29 C 0.9325(3) 0.3209(3) 0.0858(2) 0.0417(7) Uani 1 1 d . . .
H29 H 0.8671 0.3301 0.1496 0.050 Uiso 1 1 calc R . .
C30 C 0.9032(3) 0.4115(2) -0.00397(19) 0.0350(6) Uani 1 1 d . . .
C31 C 0.6478(3) 0.5553(2) 0.07068(17) 0.0289(6) Uani 1 1 d . . .
C32 C 0.5592(3) 0.6734(2) 0.02422(17) 0.0287(6) Uani 1 1 d . . .
C33 C 0.6352(3) 0.7025(2) -0.07553(18) 0.0295(6) Uani 1 1 d . . .
C34 C 0.7721(3) 0.5189(2) -0.00190(18) 0.0306(6) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.02065(10) 0.02365(12) 0.02453(10) -0.00053(7) -0.00681(7) -0.00863(8)
N1 0.0258(11) 0.0238(12) 0.0253(10) -0.0009(9) -0.0083(9) -0.0087(9)
N2 0.0321(12) 0.0314(13) 0.0276(11) 0.0018(9) -0.0089(10) -0.0138(10)
O1 0.0229(9) 0.0471(12) 0.0462(10) -0.0202(9) -0.0074(8) -0.0119(9)
O2 0.0204(9) 0.0287(10) 0.0445(10) -0.0125(9) -0.0049(8) -0.0069(8)
O3 0.0360(10) 0.0389(12) 0.0564(12) -0.0227(10) -0.0114(9) -0.0124(9)
O4 0.0225(9) 0.0350(11) 0.0412(10) -0.0080(8) -0.0118(8) -0.0089(8)
O5 0.0391(10) 0.0306(10) 0.0272(9) 0.0000(8) -0.0082(8) -0.0120(9)
O6 0.0357(11) 0.0265(11) 0.0414(10) -0.0077(8) -0.0067(9) -0.0095(8)
O7 0.0434(12) 0.0529(14) 0.0549(12) -0.0175(12) -0.0035(11) -0.0091(11)
C1 0.0194(12) 0.0282(14) 0.0272(12) -0.0054(11) -0.0061(10) -0.0074(11)
C2 0.0289(14) 0.0372(16) 0.0456(15) -0.0172(13) -0.0097(12) -0.0122(12)
C3 0.0283(14) 0.0396(17) 0.0616(18) -0.0313(15) -0.0098(13) -0.0022(13)
C4 0.0199(13) 0.0372(16) 0.0486(16) -0.0180(13) -0.0075(12) -0.0044(12)
C5 0.0222(12) 0.0283(14) 0.0272(12) -0.0048(11) -0.0082(10) -0.0080(11)
C6 0.0230(12) 0.0253(14) 0.0265(12) -0.0070(10) -0.0051(10) -0.0075(11)
C7 0.0229(12) 0.0284(15) 0.0280(12) -0.0001(11) -0.0062(11) -0.0112(11)
C8 0.0286(14) 0.0293(15) 0.0247(12) 0.0001(11) -0.0096(11) -0.0126(12)
C9 0.0312(13) 0.0255(14) 0.0271(12) -0.0073(11) -0.0085(11) -0.0082(11)
C10 0.0353(14) 0.0239(14) 0.0287(13) -0.0016(11) -0.0068(11) -0.0143(12)
C11 0.0299(13) 0.0251(14) 0.0237(12) -0.0002(10) -0.0080(10) -0.0094(11)
C12 0.0519(17) 0.0360(16) 0.0257(13) -0.0009(11) -0.0147(12) -0.0227(14)
C13 0.0456(16) 0.0305(15) 0.0352(14) -0.0012(12) -0.0143(13) -0.0216(13)
C14 0.0321(15) 0.0410(17) 0.0398(15) -0.0041(13) -0.0112(13) -0.0063(13)
C15 0.0374(16) 0.0463(18) 0.0303(14) 0.0017(13) -0.0064(13) -0.0146(14)
C16 0.0398(15) 0.0328(15) 0.0291(13) -0.0036(12) -0.0108(12) -0.0162(13)
C17 0.0379(15) 0.0270(15) 0.0357(14) -0.0022(12) -0.0123(13) -0.0057(12)
C18 0.0357(15) 0.0407(17) 0.0297(13) -0.0051(12) -0.0050(12) -0.0133(13)
C19 0.0487(19) 0.056(2) 0.069(2) -0.0300(18) -0.0290(17) -0.0014(16)
C20 0.068(2) 0.051(2) 0.063(2) -0.0279(18) -0.0291(19) 0.0019(18)
C21 0.0508(19) 0.042(2) 0.0510(18) -0.0120(15) 0.0028(15) -0.0134(16)
C22 0.040(2) 0.095(3) 0.130(3) -0.068(3) 0.010(2) -0.032(2)
C23 0.050(2) 0.083(3) 0.102(3) -0.060(2) 0.0057(19) -0.033(2)
C24 0.0387(15) 0.0274(15) 0.0258(12) 0.0005(11) -0.0093(11) -0.0126(12)
C25 0.0465(17) 0.0367(17) 0.0390(15) -0.0050(13) -0.0055(14) -0.0174(14)
C26 0.0386(17) 0.0447(19) 0.0601(19) -0.0170(16) 0.0006(15) -0.0159(15)
C27 0.0385(17) 0.0393(19) 0.075(2) -0.0154(17) -0.0145(17) -0.0082(15)
C28 0.0477(18) 0.0381(18) 0.0594(19) -0.0037(15) -0.0218(16) -0.0076(15)
C29 0.0432(17) 0.0396(17) 0.0372(15) -0.0055(13) -0.0118(13) -0.0087(14)
C30 0.0377(15) 0.0300(15) 0.0396(15) -0.0069(12) -0.0100(12) -0.0132(13)
C31 0.0381(15) 0.0282(15) 0.0239(12) -0.0017(11) -0.0083(11) -0.0165(12)
C32 0.0391(15) 0.0267(15) 0.0249(12) -0.0007(11) -0.0108(11) -0.0164(12)
C33 0.0347(14) 0.0263(14) 0.0275(13) -0.0019(11) -0.0105(11) -0.0106(12)
C34 0.0380(15) 0.0267(14) 0.0288(13) -0.0001(11) -0.0125(12) -0.0131(12)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.2492(16) 1_655 ?
Cd1 N2 2.322(2) 1_546 ?
Cd1 N1 2.331(2) . ?
Cd1 O1 2.353(2) . ?
Cd1 O6 2.3562(19) . ?
Cd1 O2 2.4384(16) . ?
Cd1 O3 2.8482(19) 1_655 ?
N1 C9 1.332(3) . ?
N1 C13 1.340(3) . ?
N2 C14 1.330(3) . ?
N2 C18 1.350(3) . ?
N2 Cd1 2.322(2) 1_564 ?
O1 C7 1.256(3) . ?
O2 C7 1.263(3) . ?
O3 C8 1.258(3) . ?
O3 Cd1 2.8482(19) 1_455 ?
O4 C8 1.255(3) . ?
O4 Cd1 2.2493(16) 1_455 ?
O5 C33 1.365(3) . ?
O5 C34 1.375(3) . ?
O6 H1W 0.8500 . ?
O6 H2W 0.8499 . ?
O7 H3W 0.8499 . ?
O7 H4W 0.8501 . ?
C1 C6 1.385(3) . ?
C1 C2 1.388(3) . ?
C1 C7 1.504(3) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.391(3) . ?
C5 C8 1.501(3) . ?
C6 H6 0.9400 . ?
C9 C10 1.384(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.387(3) . ?
C11 C31 1.490(3) . ?
C12 C13 1.379(3) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.395(4) . ?
C15 H15 0.9400 . ?
C16 C17 1.397(4) . ?
C16 C33 1.450(3) . ?
C17 C18 1.368(3) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C24 1.374(4) . ?
C19 C20 1.381(4) . ?
C19 H19 0.9400 . ?
C20 C21 1.351(5) . ?
C20 H20 0.9400 . ?
C21 C22 1.346(5) . ?
C21 H21 0.9400 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9400 . ?
C23 C24 1.359(4) . ?
C23 H23 0.9400 . ?
C24 C32 1.478(4) . ?
C25 C26 1.382(4) . ?
C25 C30 1.402(4) . ?
C25 H25 0.9400 . ?
C26 C27 1.367(4) . ?
C26 H26 0.9400 . ?
C27 C28 1.378(4) . ?
C27 H27 0.9400 . ?
C28 C29 1.375(4) . ?
C28 H28 0.9400 . ?
C29 C30 1.402(4) . ?
C29 H29 0.9400 . ?
C30 C34 1.449(4) . ?
C31 C34 1.366(4) . ?
C31 C32 1.423(3) . ?
C32 C33 1.373(3) . ?
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 N2 101.33(7) 1_655 1_546 ?
O4 Cd1 N1 87.35(7) 1_655 . ?
N2 Cd1 N1 166.08(7) 1_546 . ?
O4 Cd1 O1 88.08(6) 1_655 . ?
N2 Cd1 O1 95.42(8) 1_546 . ?
N1 Cd1 O1 95.73(7) . . ?
O4 Cd1 O6 128.45(6) 1_655 . ?
N2 Cd1 O6 85.10(7) 1_546 . ?
N1 Cd1 O6 80.98(7) . . ?
O1 Cd1 O6 142.77(6) . . ?
O4 Cd1 O2 141.98(6) 1_655 . ?
N2 Cd1 O2 90.57(7) 1_546 . ?
N1 Cd1 O2 89.10(7) . . ?
O1 Cd1 O2 54.66(6) . . ?
O6 Cd1 O2 88.14(7) . . ?
O4 Cd1 O3 49.55(6) 1_655 1_655 ?
N2 Cd1 O3 83.68(7) 1_546 1_655 ?
N1 Cd1 O3 94.04(7) . 1_655 ?
O1 Cd1 O3 135.89(6) . 1_655 ?
O6 Cd1 O3 81.26(6) . 1_655 ?
O2 Cd1 O3 168.32(5) . 1_655 ?
C9 N1 C13 117.0(2) . . ?
C9 N1 Cd1 123.50(15) . . ?
C13 N1 Cd1 119.28(16) . . ?
C14 N2 C18 116.2(2) . . ?
C14 N2 Cd1 122.87(18) . 1_564 ?
C18 N2 Cd1 120.76(16) . 1_564 ?
C7 O1 Cd1 93.72(15) . . ?
C7 O2 Cd1 89.58(13) . . ?
C8 O3 Cd1 79.54(14) . 1_455 ?
C8 O4 Cd1 108.16(15) . 1_455 ?
C33 O5 C34 108.01(19) . . ?
Cd1 O6 H1W 112.8 . . ?
Cd1 O6 H2W 125.5 . . ?
H1W O6 H2W 106.1 . . ?
H3W O7 H4W 109.4 . . ?
C6 C1 C2 119.3(2) . . ?
C6 C1 C7 120.9(2) . . ?
C2 C1 C7 119.8(2) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 C8 119.8(2) . . ?
C6 C5 C8 121.1(2) . . ?
C1 C6 C5 120.7(2) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O1 C7 O2 121.8(2) . . ?
O1 C7 C1 118.7(2) . . ?
O2 C7 C1 119.5(2) . . ?
O4 C8 O3 122.6(2) . . ?
O4 C8 C5 117.7(2) . . ?
O3 C8 C5 119.8(2) . . ?
N1 C9 C10 123.2(2) . . ?
N1 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 117.3(2) . . ?
C10 C11 C31 122.1(2) . . ?
C12 C11 C31 120.6(2) . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N1 C13 C12 123.2(2) . . ?
N1 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N2 C14 C15 124.1(3) . . ?
N2 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C14 C15 C16 119.5(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 116.4(2) . . ?
C15 C16 C33 122.3(2) . . ?
C17 C16 C33 121.3(2) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
N2 C18 C17 123.7(2) . . ?
N2 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
C24 C19 C20 121.4(3) . . ?
C24 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C19 117.2(3) . . ?
C23 C24 C32 121.7(3) . . ?
C19 C24 C32 121.1(2) . . ?
C26 C25 C30 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C30 C25 H25 119.7 . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C29 C28 C27 121.3(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 117.7(3) . . ?
C25 C30 C34 120.5(2) . . ?
C29 C30 C34 121.7(2) . . ?
C34 C31 C32 107.6(2) . . ?
C34 C31 C11 126.4(2) . . ?
C32 C31 C11 126.0(2) . . ?
C33 C32 C31 106.1(2) . . ?
C33 C32 C24 127.6(2) . . ?
C31 C32 C24 126.2(2) . . ?
O5 C33 C32 109.6(2) . . ?
O5 C33 C16 115.1(2) . . ?
C32 C33 C16 135.3(3) . . ?
C31 C34 O5 108.7(2) . . ?
C31 C34 C30 135.0(2) . . ?
O5 C34 C30 116.2(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
O7 H3W O3 0.85 2.00 2.837(3) 166.8 .
O6 H1W O7 0.85 1.95 2.788(3) 167.3 2_656
O6 H2W O2 0.85 1.90 2.754(3) 177.3 2_656
O7 H4W O3 0.85 1.96 2.777(3) 160.0 2_556
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.062
#===END