# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


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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. 
# 
#  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 
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#  data retrieval see:
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data_2
_database_code_depnum_ccdc_archive 'CCDC 879991'
#TrackingRef 'Compound1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H18 Cd N2 O7'
_chemical_formula_weight         570.81

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

_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                   10.107(2)
_cell_length_b                   10.762(2)
_cell_length_c                   11.847(3)
_cell_angle_alpha                76.07(3)
_cell_angle_beta                 73.47(4)
_cell_angle_gamma                62.02(3)
_cell_volume                     1082.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3879
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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            8740
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3879
_reflns_number_gt                3130
_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 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^)+(0.0476P)^2^+0.2785P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3879
_refine_ls_number_parameters     324
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 -0.04615(3) 1.03652(3) 0.35283(2) 0.02423(11) Uani 1 1 d . . .
N1 N 0.1083(4) 0.8251(3) 0.2782(3) 0.0264(7) Uani 1 1 d . . .
N2 N 0.5597(3) 0.1435(3) 0.1056(3) 0.0237(7) Uani 1 1 d . . .
O1 O -0.0361(3) 0.8736(3) 0.5430(2) 0.0308(6) Uani 1 1 d . . .
O2 O -0.2230(3) 0.9393(3) 0.6995(3) 0.0383(7) Uani 1 1 d . . .
O3 O -0.7176(3) 0.9581(3) 0.6606(2) 0.0325(7) Uani 1 1 d . . .
O4 O -0.7093(3) 0.8146(3) 0.5509(3) 0.0357(7) Uani 1 1 d . . .
O5 O 1.0502(5) -0.3598(4) -0.1321(4) 0.0853(16) Uani 1 1 d . . .
O6 O 1.0510(3) -0.1487(3) -0.1627(2) 0.0303(6) Uani 1 1 d . . .
O7 O 0.6987(4) -0.5507(4) 0.3156(4) 0.0473(8) Uani 1 1 d D . .
H2 H 0.699(6) -0.622(3) 0.364(3) 0.043(15) Uiso 1 1 d D . .
H1 H 0.786(4) -0.578(8) 0.272(6) 0.13(3) Uiso 1 1 d D . .
C1 C -0.1641(4) 0.8808(4) 0.6083(3) 0.0275(9) Uani 1 1 d . . .
C2 C -0.2408(4) 0.8121(4) 0.5696(3) 0.0260(8) Uani 1 1 d . . .
C3 C -0.1554(4) 0.6993(4) 0.5035(4) 0.0331(10) Uani 1 1 d . . .
H3A H -0.0496 0.6652 0.4826 0.040 Uiso 1 1 calc R . .
C4 C -0.2290(5) 0.6372(5) 0.4685(4) 0.0397(11) Uani 1 1 d . . .
H4A H -0.1717 0.5599 0.4260 0.048 Uiso 1 1 calc R . .
C5 C -0.3857(5) 0.6896(5) 0.4967(4) 0.0346(10) Uani 1 1 d . . .
H5A H -0.4338 0.6485 0.4719 0.042 Uiso 1 1 calc R . .
C6 C -0.3982(4) 0.8637(4) 0.5981(3) 0.0231(8) Uani 1 1 d . . .
H6A H -0.4556 0.9398 0.6421 0.028 Uiso 1 1 calc R . .
C7 C -0.4723(4) 0.8029(4) 0.5616(3) 0.0246(8) Uani 1 1 d . . .
C8 C -0.6439(4) 0.8633(4) 0.5939(3) 0.0256(8) Uani 1 1 d . . .
C9 C 0.2474(5) 0.7455(5) 0.3019(4) 0.0371(10) Uani 1 1 d . . .
H9A H 0.2818 0.7793 0.3475 0.045 Uiso 1 1 calc R . .
C10 C 0.3437(5) 0.6151(5) 0.2621(4) 0.0362(10) Uani 1 1 d . . .
H10A H 0.4408 0.5634 0.2798 0.043 Uiso 1 1 calc R . .
C11 C 0.0602(5) 0.7748(5) 0.2137(4) 0.0390(11) Uani 1 1 d . . .
H11A H -0.0371 0.8290 0.1969 0.047 Uiso 1 1 calc R . .
C12 C 0.1479(5) 0.6463(5) 0.1709(4) 0.0392(11) Uani 1 1 d . . .
H12A H 0.1102 0.6155 0.1255 0.047 Uiso 1 1 calc R . .
C13 C 0.2924(4) 0.5630(4) 0.1955(3) 0.0267(8) Uani 1 1 d . . .
C14 C 0.3878(4) 0.4190(4) 0.1571(3) 0.0264(8) Uani 1 1 d . . .
C15 C 0.5466(4) 0.3559(4) 0.1406(3) 0.0264(9) Uani 1 1 d . . .
H15A H 0.5961 0.4078 0.1460 0.032 Uiso 1 1 calc R . .
C16 C 0.6311(4) 0.2183(4) 0.1163(3) 0.0250(8) Uani 1 1 d . . .
H16A H 0.7370 0.1766 0.1073 0.030 Uiso 1 1 calc R . .
C17 C 0.3183(4) 0.3396(4) 0.1420(3) 0.0280(9) Uani 1 1 d . . .
H17A H 0.2129 0.3796 0.1486 0.034 Uiso 1 1 calc R . .
C18 C 0.4066(4) 0.2026(4) 0.1176(3) 0.0281(9) Uani 1 1 d . . .
H18A H 0.3600 0.1495 0.1091 0.034 Uiso 1 1 calc R . .
C19 C 0.6474(4) -0.0061(4) 0.0910(3) 0.0239(8) Uani 1 1 d . . .
C20 C 0.7796(4) -0.0477(4) 0.0032(3) 0.0233(8) Uani 1 1 d . . .
H20A H 0.8110 0.0191 -0.0460 0.028 Uiso 1 1 calc R . .
C21 C 0.5971(5) -0.1029(4) 0.1640(4) 0.0308(9) Uani 1 1 d . . .
H21A H 0.5057 -0.0725 0.2193 0.037 Uiso 1 1 calc R . .
C22 C 0.6846(5) -0.2451(4) 0.1538(3) 0.0327(9) Uani 1 1 d . . .
H22A H 0.6548 -0.3119 0.2052 0.039 Uiso 1 1 calc R . .
C23 C 0.8168(4) -0.2890(4) 0.0673(3) 0.0268(9) Uani 1 1 d . . .
H23A H 0.8747 -0.3851 0.0605 0.032 Uiso 1 1 calc R . .
C24 C 0.8637(4) -0.1908(4) -0.0095(3) 0.0242(8) Uani 1 1 d . . .
C25 C 1.0016(5) -0.2389(4) -0.1096(4) 0.0324(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 0.01941(16) 0.02514(17) 0.02870(17) -0.00814(12) -0.00350(11) -0.00856(12)
N1 0.0228(17) 0.0210(17) 0.0334(18) -0.0061(15) -0.0100(14) -0.0041(14)
N2 0.0236(17) 0.0195(16) 0.0276(17) -0.0037(14) -0.0081(13) -0.0068(14)
O1 0.0227(15) 0.0389(17) 0.0368(15) -0.0040(13) -0.0069(12) -0.0182(13)
O2 0.0423(18) 0.0510(19) 0.0367(17) -0.0137(15) -0.0033(13) -0.0310(16)
O3 0.0226(15) 0.0353(17) 0.0381(16) -0.0065(14) -0.0002(12) -0.0137(13)
O4 0.0220(15) 0.0436(18) 0.0466(17) -0.0075(15) -0.0116(12) -0.0148(14)
O5 0.089(3) 0.033(2) 0.090(3) -0.028(2) 0.057(2) -0.023(2)
O6 0.0244(15) 0.0369(17) 0.0289(14) 0.0001(13) -0.0052(11) -0.0146(13)
O7 0.045(2) 0.0303(19) 0.061(2) -0.0101(18) -0.0028(17) -0.0136(17)
C1 0.029(2) 0.028(2) 0.030(2) 0.0021(18) -0.0102(17) -0.0161(18)
C2 0.024(2) 0.028(2) 0.028(2) 0.0012(17) -0.0065(16) -0.0144(18)
C3 0.018(2) 0.031(2) 0.047(2) -0.009(2) -0.0024(17) -0.0086(18)
C4 0.030(2) 0.037(3) 0.057(3) -0.028(2) -0.005(2) -0.010(2)
C5 0.030(2) 0.036(2) 0.044(2) -0.011(2) -0.0058(18) -0.018(2)
C6 0.026(2) 0.025(2) 0.0207(18) -0.0026(16) -0.0022(15) -0.0145(17)
C7 0.023(2) 0.026(2) 0.026(2) 0.0012(17) -0.0069(15) -0.0125(17)
C8 0.0176(19) 0.027(2) 0.030(2) 0.0046(18) -0.0109(16) -0.0088(17)
C9 0.037(3) 0.033(2) 0.048(3) -0.018(2) -0.014(2) -0.011(2)
C10 0.028(2) 0.032(2) 0.053(3) -0.014(2) -0.0168(19) -0.0073(19)
C11 0.037(3) 0.030(2) 0.050(3) -0.013(2) -0.021(2) -0.004(2)
C12 0.037(3) 0.032(2) 0.053(3) -0.017(2) -0.025(2) -0.004(2)
C13 0.028(2) 0.021(2) 0.029(2) -0.0013(17) -0.0085(16) -0.0090(17)
C14 0.031(2) 0.021(2) 0.026(2) -0.0015(17) -0.0116(16) -0.0070(17)
C15 0.024(2) 0.024(2) 0.033(2) -0.0047(18) -0.0067(16) -0.0106(17)
C16 0.0164(19) 0.028(2) 0.029(2) -0.0046(18) -0.0030(15) -0.0084(17)
C17 0.018(2) 0.028(2) 0.035(2) -0.0059(18) -0.0107(16) -0.0041(17)
C18 0.026(2) 0.026(2) 0.035(2) -0.0047(18) -0.0079(17) -0.0117(18)
C19 0.024(2) 0.0183(19) 0.030(2) -0.0027(17) -0.0090(16) -0.0073(16)
C20 0.022(2) 0.023(2) 0.0225(19) -0.0009(17) -0.0020(15) -0.0099(16)
C21 0.030(2) 0.029(2) 0.031(2) -0.0075(18) 0.0007(17) -0.0124(18)
C22 0.042(3) 0.027(2) 0.029(2) -0.0015(19) -0.0044(18) -0.017(2)
C23 0.027(2) 0.022(2) 0.030(2) -0.0070(18) -0.0022(16) -0.0097(17)
C24 0.0199(19) 0.024(2) 0.027(2) -0.0026(17) -0.0071(15) -0.0075(16)
C25 0.030(2) 0.025(2) 0.034(2) 0.0011(19) -0.0025(17) -0.0088(19)

_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 2.250(3) 2_576 ?
Cd1 O6 2.287(3) 2_665 ?
Cd1 N1 2.291(3) . ?
Cd1 O4 2.353(3) 2_476 ?
Cd1 O3 2.411(3) 2_476 ?
Cd1 O1 2.494(3) . ?
Cd1 C8 2.722(4) 2_476 ?
N1 C9 1.330(5) . ?
N1 C11 1.330(5) . ?
N2 C18 1.347(5) . ?
N2 C16 1.354(5) . ?
N2 C19 1.455(5) . ?
O1 C1 1.282(5) . ?
O1 Cd1 2.250(2) 2_576 ?
O2 C1 1.235(5) . ?
O3 C8 1.249(5) . ?
O3 Cd1 2.411(3) 2_476 ?
O4 C8 1.271(4) . ?
O4 Cd1 2.353(3) 2_476 ?
O5 C25 1.224(5) . ?
O6 C25 1.253(5) . ?
O6 Cd1 2.287(3) 2_665 ?
O7 H2 0.840(19) . ?
O7 H1 0.84(2) . ?
C1 C2 1.504(5) . ?
C2 C6 1.382(5) . ?
C2 C3 1.386(5) . ?
C3 C4 1.395(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(6) . ?
C4 H4A 0.9300 . ?
C5 C7 1.383(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.398(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.504(5) . ?
C8 Cd1 2.722(4) 2_476 ?
C9 C10 1.384(6) . ?
C9 H9A 0.9300 . ?
C10 C13 1.387(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.374(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.382(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.492(5) . ?
C14 C15 1.392(5) . ?
C14 C17 1.401(5) . ?
C15 C16 1.372(5) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.370(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C21 1.380(6) . ?
C19 C20 1.392(5) . ?
C20 C24 1.388(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.378(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.386(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.390(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.515(5) . ?

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 O6 111.90(10) 2_576 2_665 ?
O1 Cd1 N1 121.82(11) 2_576 . ?
O6 Cd1 N1 88.99(11) 2_665 . ?
O1 Cd1 O4 84.05(10) 2_576 2_476 ?
O6 Cd1 O4 99.83(11) 2_665 2_476 ?
N1 Cd1 O4 147.33(11) . 2_476 ?
O1 Cd1 O3 138.81(9) 2_576 2_476 ?
O6 Cd1 O3 83.27(10) 2_665 2_476 ?
N1 Cd1 O3 95.41(10) . 2_476 ?
O4 Cd1 O3 55.14(9) 2_476 2_476 ?
O1 Cd1 O1 78.66(10) 2_576 . ?
O6 Cd1 O1 168.46(9) 2_665 . ?
N1 Cd1 O1 81.16(11) . . ?
O4 Cd1 O1 85.56(10) 2_476 . ?
O3 Cd1 O1 91.64(10) 2_476 . ?
O1 Cd1 C8 111.73(11) 2_576 2_476 ?
O6 Cd1 C8 91.55(11) 2_665 2_476 ?
N1 Cd1 C8 121.67(12) . 2_476 ?
O4 Cd1 C8 27.82(10) 2_476 2_476 ?
O3 Cd1 C8 27.32(10) 2_476 2_476 ?
O1 Cd1 C8 88.56(11) . 2_476 ?
C9 N1 C11 117.6(3) . . ?
C9 N1 Cd1 120.9(2) . . ?
C11 N1 Cd1 121.4(3) . . ?
C18 N2 C16 120.9(3) . . ?
C18 N2 C19 119.2(3) . . ?
C16 N2 C19 119.7(3) . . ?
C1 O1 Cd1 103.4(2) . 2_576 ?
C1 O1 Cd1 117.1(2) . . ?
Cd1 O1 Cd1 101.34(10) 2_576 . ?
C8 O3 Cd1 90.3(2) . 2_476 ?
C8 O4 Cd1 92.5(2) . 2_476 ?
C25 O6 Cd1 129.1(3) . 2_665 ?
H2 O7 H1 105(6) . . ?
O2 C1 O1 122.9(3) . . ?
O2 C1 C2 120.5(3) . . ?
O1 C1 C2 116.6(3) . . ?
C6 C2 C3 119.6(3) . . ?
C6 C2 C1 119.7(3) . . ?
C3 C2 C1 120.7(3) . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C7 120.5(4) . . ?
C4 C5 H5A 119.7 . . ?
C7 C5 H5A 119.7 . . ?
C2 C6 C7 120.7(3) . . ?
C2 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C5 C7 C6 119.0(4) . . ?
C5 C7 C8 122.1(3) . . ?
C6 C7 C8 118.9(3) . . ?
O3 C8 O4 122.1(3) . . ?
O3 C8 C7 120.2(3) . . ?
O4 C8 C7 117.7(3) . . ?
O3 C8 Cd1 62.37(19) . 2_476 ?
O4 C8 Cd1 59.73(19) . 2_476 ?
C7 C8 Cd1 177.4(3) . 2_476 ?
N1 C9 C10 123.4(3) . . ?
N1 C9 H9A 118.3 . . ?
C10 C9 H9A 118.3 . . ?
C9 C10 C13 118.7(4) . . ?
C9 C10 H10A 120.7 . . ?
C13 C10 H10A 120.7 . . ?
N1 C11 C12 122.9(4) . . ?
N1 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C10 117.7(3) . . ?
C12 C13 C14 121.5(3) . . ?
C10 C13 C14 120.7(4) . . ?
C15 C14 C17 117.6(3) . . ?
C15 C14 C13 122.0(3) . . ?
C17 C14 C13 120.3(3) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
N2 C16 C15 119.7(3) . . ?
N2 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C18 C17 C14 119.6(4) . . ?
C18 C17 H17A 120.2 . . ?
C14 C17 H17A 120.2 . . ?
N2 C18 C17 121.1(3) . . ?
N2 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C21 C19 C20 121.8(4) . . ?
C21 C19 N2 119.1(3) . . ?
C20 C19 N2 119.1(3) . . ?
C24 C20 C19 118.8(4) . . ?
C24 C20 H20A 120.6 . . ?
C19 C20 H20A 120.6 . . ?
C22 C21 C19 119.0(4) . . ?
C22 C21 H21A 120.5 . . ?
C19 C21 H21A 120.5 . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C20 C24 C23 119.5(3) . . ?
C20 C24 C25 120.3(4) . . ?
C23 C24 C25 120.2(3) . . ?
O5 C25 O6 126.9(4) . . ?
O5 C25 C24 116.9(4) . . ?
O6 C25 C24 116.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cd1 N1 C9 4.7(4) 2_576 . . . ?
O6 Cd1 N1 C9 120.0(3) 2_665 . . . ?
O4 Cd1 N1 C9 -133.2(3) 2_476 . . . ?
O3 Cd1 N1 C9 -156.9(3) 2_476 . . . ?
O1 Cd1 N1 C9 -66.0(3) . . . . ?
C8 Cd1 N1 C9 -148.8(3) 2_476 . . . ?
O1 Cd1 N1 C11 -178.0(3) 2_576 . . . ?
O6 Cd1 N1 C11 -62.6(3) 2_665 . . . ?
O4 Cd1 N1 C11 44.1(4) 2_476 . . . ?
O3 Cd1 N1 C11 20.5(3) 2_476 . . . ?
O1 Cd1 N1 C11 111.3(3) . . . . ?
C8 Cd1 N1 C11 28.6(4) 2_476 . . . ?
O1 Cd1 O1 C1 111.6(3) 2_576 . . . ?
O6 Cd1 O1 C1 -91.6(5) 2_665 . . . ?
N1 Cd1 O1 C1 -123.3(3) . . . . ?
O4 Cd1 O1 C1 26.8(2) 2_476 . . . ?
O3 Cd1 O1 C1 -28.1(3) 2_476 . . . ?
C8 Cd1 O1 C1 -0.9(3) 2_476 . . . ?
O1 Cd1 O1 Cd1 0.0 2_576 . . 2_576 ?
O6 Cd1 O1 Cd1 156.8(4) 2_665 . . 2_576 ?
N1 Cd1 O1 Cd1 125.13(12) . . . 2_576 ?
O4 Cd1 O1 Cd1 -84.81(11) 2_476 . . 2_576 ?
O3 Cd1 O1 Cd1 -139.65(10) 2_476 . . 2_576 ?
C8 Cd1 O1 Cd1 -112.50(12) 2_476 . . 2_576 ?
Cd1 O1 C1 O2 6.3(5) 2_576 . . . ?
Cd1 O1 C1 O2 -104.1(4) . . . . ?
Cd1 O1 C1 C2 -173.0(3) 2_576 . . . ?
Cd1 O1 C1 C2 76.5(4) . . . . ?
O2 C1 C2 C6 29.1(6) . . . . ?
O1 C1 C2 C6 -151.5(4) . . . . ?
O2 C1 C2 C3 -152.2(4) . . . . ?
O1 C1 C2 C3 27.2(6) . . . . ?
C6 C2 C3 C4 -1.3(6) . . . . ?
C1 C2 C3 C4 180.0(4) . . . . ?
C2 C3 C4 C5 1.7(7) . . . . ?
C3 C4 C5 C7 -1.0(7) . . . . ?
C3 C2 C6 C7 0.4(6) . . . . ?
C1 C2 C6 C7 179.1(3) . . . . ?
C4 C5 C7 C6 0.1(7) . . . . ?
C4 C5 C7 C8 179.9(4) . . . . ?
C2 C6 C7 C5 0.3(6) . . . . ?
C2 C6 C7 C8 -179.6(4) . . . . ?
Cd1 O3 C8 O4 0.4(4) 2_476 . . . ?
Cd1 O3 C8 C7 -179.7(3) 2_476 . . . ?
Cd1 O4 C8 O3 -0.4(4) 2_476 . . . ?
Cd1 O4 C8 C7 179.7(3) 2_476 . . . ?
C5 C7 C8 O3 174.2(4) . . . . ?
C6 C7 C8 O3 -6.0(6) . . . . ?
C5 C7 C8 O4 -5.9(6) . . . . ?
C6 C7 C8 O4 173.9(3) . . . . ?
C11 N1 C9 C10 0.6(7) . . . . ?
Cd1 N1 C9 C10 178.0(3) . . . . ?
N1 C9 C10 C13 -0.9(7) . . . . ?
C9 N1 C11 C12 -0.4(7) . . . . ?
Cd1 N1 C11 C12 -177.8(4) . . . . ?
N1 C11 C12 C13 0.6(8) . . . . ?
C11 C12 C13 C10 -0.9(7) . . . . ?
C11 C12 C13 C14 176.2(4) . . . . ?
C9 C10 C13 C12 1.1(6) . . . . ?
C9 C10 C13 C14 -176.1(4) . . . . ?
C12 C13 C14 C15 155.8(4) . . . . ?
C10 C13 C14 C15 -27.1(6) . . . . ?
C12 C13 C14 C17 -27.3(6) . . . . ?
C10 C13 C14 C17 149.7(4) . . . . ?
C17 C14 C15 C16 -3.3(6) . . . . ?
C13 C14 C15 C16 173.7(4) . . . . ?
C18 N2 C16 C15 0.5(6) . . . . ?
C19 N2 C16 C15 -174.3(3) . . . . ?
C14 C15 C16 N2 1.5(6) . . . . ?
C15 C14 C17 C18 3.1(6) . . . . ?
C13 C14 C17 C18 -173.9(4) . . . . ?
C16 N2 C18 C17 -0.6(6) . . . . ?
C19 N2 C18 C17 174.2(4) . . . . ?
C14 C17 C18 N2 -1.2(6) . . . . ?
C18 N2 C19 C21 -45.8(5) . . . . ?
C16 N2 C19 C21 129.1(4) . . . . ?
C18 N2 C19 C20 134.0(4) . . . . ?
C16 N2 C19 C20 -51.1(5) . . . . ?
C21 C19 C20 C24 -0.9(6) . . . . ?
N2 C19 C20 C24 179.3(3) . . . . ?
C20 C19 C21 C22 3.5(6) . . . . ?
N2 C19 C21 C22 -176.8(3) . . . . ?
C19 C21 C22 C23 -3.3(6) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C19 C20 C24 C23 -1.8(5) . . . . ?
C19 C20 C24 C25 175.5(3) . . . . ?
C22 C23 C24 C20 2.0(6) . . . . ?
C22 C23 C24 C25 -175.3(4) . . . . ?
Cd1 O6 C25 O5 66.5(6) 2_665 . . . ?
Cd1 O6 C25 C24 -111.3(3) 2_665 . . . ?
C20 C24 C25 O5 -164.4(4) . . . . ?
C23 C24 C25 O5 12.9(6) . . . . ?
C20 C24 C25 O6 13.7(6) . . . . ?
C23 C24 C25 O6 -169.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.119