# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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.
#
#  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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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  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.
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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            'C21 H13 Cd N2 O5'
_chemical_formula_weight         485.73

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.1423(3)
_cell_length_b                   8.5766(2)
_cell_length_c                   15.1489(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.3230(10)
_cell_angle_gamma                90.00
_cell_volume                     1674.29(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8171
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.60

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7297
_exptl_absorpt_correction_T_max  0.8135
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12283
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2948
_reflns_number_gt                2692
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0299P)²+1.8560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2948
_refine_ls_number_parameters     265
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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
C1 C 0.1391(2) 1.1949(3) 0.35973(18) 0.0224(6) Uani 1 1 d . . .
C2 C -0.0226(2) 1.3058(3) 0.27222(18) 0.0215(6) Uani 1 1 d . . .
C3 C 0.2009(2) 1.0718(4) 0.4181(2) 0.0246(6) Uani 1 1 d . . .
C4 C 0.0289(2) 1.1934(3) 0.33589(18) 0.0221(6) Uani 1 1 d . . .
C5 C 0.1946(2) 1.3051(3) 0.32434(19) 0.0260(6) Uani 1 1 d . . .
H5 H 0.2662 1.3096 0.3434 0.031 Uiso 1 1 calc R . .
C6 C -0.1869(2) 1.1908(4) 0.2877(2) 0.0340(7) Uani 1 1 d . . .
H6 H -0.2590 1.1898 0.2725 0.041 Uiso 1 1 calc R . .
C7 C 0.1451(2) 1.4116(3) 0.25969(19) 0.0250(6) Uani 1 1 d . . .
H7 H 0.1848 1.4834 0.2352 0.030 Uiso 1 1 calc R . .
C8 C -0.1327(2) 1.2988(4) 0.2500(2) 0.0294(7) Uani 1 1 d . . .
H8 H -0.1686 1.3696 0.2088 0.035 Uiso 1 1 calc R . .
C9 C -0.0302(2) 1.0823(4) 0.3728(2) 0.0289(7) Uani 1 1 d . . .
H9 H 0.0033 1.0091 0.4137 0.035 Uiso 1 1 calc R . .
C10 C -0.1356(3) 1.0811(4) 0.3492(2) 0.0348(7) Uani 1 1 d . . .
H10 H -0.1736 1.0072 0.3740 0.042 Uiso 1 1 calc R . .
C11 C 0.0394(2) 1.4120(3) 0.23191(19) 0.0226(6) Uani 1 1 d . . .
C12 C 0.3968(2) 0.5838(4) 0.3697(2) 0.0259(6) Uani 1 1 d . . .
H12 H 0.3250 0.5894 0.3518 0.031 Uiso 1 1 calc R . .
C13 C 0.4496(2) 0.4737(4) 0.33026(19) 0.0273(7) Uani 1 1 d . . .
H13 H 0.4138 0.4066 0.2867 0.033 Uiso 1 1 calc R . .
C14 C 0.5565(2) 0.4637(3) 0.35600(19) 0.0250(6) Uani 1 1 d . . .
H14 H 0.5938 0.3895 0.3307 0.030 Uiso 1 1 calc R . .
C15 C 0.6065(2) 0.5673(3) 0.42045(19) 0.0219(6) Uani 1 1 d . . .
C16 C 0.5473(2) 0.6737(3) 0.45744(19) 0.0215(6) Uani 1 1 d . . .
H16 H 0.5809 0.7416 0.5015 0.026 Uiso 1 1 calc R . .
C17 C -0.0050(2) 1.5143(3) 0.1523(2) 0.0263(7) Uani 1 1 d . . .
C18 C 0.7781(2) 0.4496(3) 0.46448(19) 0.0229(6) Uani 1 1 d . . .
C19 C 0.8931(2) 0.4801(3) 0.48332(19) 0.0225(6) Uani 1 1 d . . .
C20 C 1.0432(2) 0.6253(3) 0.4627(2) 0.0283(7) Uani 1 1 d . . .
H20 H 1.0720 0.7097 0.4379 0.034 Uiso 1 1 calc R . .
C21 C 0.9368(2) 0.6049(4) 0.4458(2) 0.0297(7) Uani 1 1 d . . .
H21 H 0.8943 0.6752 0.4090 0.036 Uiso 1 1 calc R . .
Cd1 Cd 0.359201(15) 0.87658(2) 0.494519(14) 0.02317(9) Uani 1 1 d . . .
N1 N 0.44404(18) 0.6831(3) 0.43266(16) 0.0226(5) Uani 1 1 d . . .
N2 N 0.71580(18) 0.5747(3) 0.44800(17) 0.0243(5) Uani 1 1 d D . .
H1M H 0.739(2) 0.6651(19) 0.465(2) 0.029 Uiso 1 1 d D . .
O1 O 0.25382(17) 1.1128(2) 0.49305(15) 0.0327(5) Uani 1 1 d . . .
O2 O 0.20444(18) 0.9370(3) 0.38746(15) 0.0357(5) Uani 1 1 d . . .
O3 O 0.74576(16) 0.3152(2) 0.46347(16) 0.0308(5) Uani 1 1 d . . .
O4 O 0.05024(19) 1.5414(3) 0.09489(15) 0.0370(5) Uani 1 1 d . . .
O5 O -0.09556(17) 1.5666(3) 0.14307(15) 0.0371(5) 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
C1 C5 1.366(4) . ?
C1 C4 1.422(4) . ?
C1 C3 1.508(4) . ?
C2 C8 1.422(4) . ?
C2 C4 1.435(4) . ?
C2 C11 1.436(4) . ?
C3 O2 1.250(4) . ?
C3 O1 1.260(4) . ?
C3 Cd1 2.744(3) . ?
C4 C9 1.412(4) . ?
C5 C7 1.402(4) . ?
C5 H5 0.9300 . ?
C6 C8 1.361(5) . ?
C6 C10 1.401(5) . ?
C6 H6 0.9300 . ?
C7 C11 1.370(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.360(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C17 1.512(4) . ?
C12 N1 1.338(4) . ?
C12 C13 1.376(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(4) . ?
C15 N2 1.416(4) . ?
C16 N1 1.337(4) . ?
C16 H16 0.9300 . ?
C17 O5 1.253(4) . ?
C17 O4 1.259(4) . ?
C18 O3 1.228(4) . ?
C18 N2 1.343(4) . ?
C18 C19 1.505(4) . ?
C19 C20 1.385(4) 3_766 ?
C19 C21 1.388(4) . ?
C20 C21 1.382(4) . ?
C20 C19 1.385(4) 3_766 ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
Cd1 O5 2.265(2) 4_686 ?
Cd1 N1 2.299(2) . ?
Cd1 O3 2.315(2) 3_666 ?
Cd1 O2 2.396(2) . ?
Cd1 O4 2.425(2) 2_545 ?
Cd1 O1 2.452(2) . ?
N2 H1M 0.851(10) . ?
O3 Cd1 2.315(2) 3_666 ?
O4 Cd1 2.425(2) 2 ?
O5 Cd1 2.265(2) 4_585 ?

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
C5 C1 C4 120.1(3) . . ?
C5 C1 C3 116.5(3) . . ?
C4 C1 C3 123.2(3) . . ?
C8 C2 C4 117.0(3) . . ?
C8 C2 C11 124.2(3) . . ?
C4 C2 C11 118.7(2) . . ?
O2 C3 O1 122.6(3) . . ?
O2 C3 C1 119.0(3) . . ?
O1 C3 C1 118.1(3) . . ?
O2 C3 Cd1 60.77(16) . . ?
O1 C3 Cd1 63.34(15) . . ?
C1 C3 Cd1 162.1(2) . . ?
C9 C4 C1 121.1(3) . . ?
C9 C4 C2 119.7(3) . . ?
C1 C4 C2 119.1(3) . . ?
C1 C5 C7 121.0(3) . . ?
C1 C5 H5 119.5 . . ?
C7 C5 H5 119.5 . . ?
C8 C6 C10 120.9(3) . . ?
C8 C6 H6 119.6 . . ?
C10 C6 H6 119.6 . . ?
C11 C7 C5 121.3(3) . . ?
C11 C7 H7 119.4 . . ?
C5 C7 H7 119.4 . . ?
C6 C8 C2 121.5(3) . . ?
C6 C8 H8 119.3 . . ?
C2 C8 H8 119.3 . . ?
C10 C9 C4 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
C9 C10 C6 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C6 C10 H10 119.9 . . ?
C7 C11 C2 119.5(3) . . ?
C7 C11 C17 117.1(3) . . ?
C2 C11 C17 123.0(3) . . ?
N1 C12 C13 122.9(3) . . ?
N1 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C14 C15 C16 118.7(3) . . ?
C14 C15 N2 123.3(3) . . ?
C16 C15 N2 118.0(3) . . ?
N1 C16 C15 123.1(3) . . ?
N1 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
O5 C17 O4 121.4(3) . . ?
O5 C17 C11 120.4(3) . . ?
O4 C17 C11 118.2(3) . . ?
O3 C18 N2 123.4(3) . . ?
O3 C18 C19 119.9(3) . . ?
N2 C18 C19 116.7(2) . . ?
C20 C19 C21 119.7(3) 3_766 . ?
C20 C19 C18 117.8(3) 3_766 . ?
C21 C19 C18 122.5(3) . . ?
C21 C20 C19 119.9(3) . 3_766 ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 3_766 . ?
C20 C21 C19 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C19 C21 H21 119.8 . . ?
O5 Cd1 N1 120.44(8) 4_686 . ?
O5 Cd1 O3 86.22(8) 4_686 3_666 ?
N1 Cd1 O3 87.83(8) . 3_666 ?
O5 Cd1 O2 130.42(8) 4_686 . ?
N1 Cd1 O2 107.18(8) . . ?
O3 Cd1 O2 82.38(8) 3_666 . ?
O5 Cd1 O4 111.57(8) 4_686 2_545 ?
N1 Cd1 O4 82.09(8) . 2_545 ?
O3 Cd1 O4 162.16(8) 3_666 2_545 ?
O2 Cd1 O4 86.58(8) . 2_545 ?
O5 Cd1 O1 82.46(8) 4_686 . ?
N1 Cd1 O1 155.65(8) . . ?
O3 Cd1 O1 102.92(7) 3_666 . ?
O2 Cd1 O1 53.99(7) . . ?
O4 Cd1 O1 81.47(8) 2_545 . ?
O5 Cd1 C3 108.50(9) 4_686 . ?
N1 Cd1 C3 131.06(9) . . ?
O3 Cd1 C3 96.10(8) 3_666 . ?
O2 Cd1 C3 27.09(8) . . ?
O4 Cd1 C3 79.81(8) 2_545 . ?
O1 Cd1 C3 27.33(8) . . ?
C16 N1 C12 117.7(3) . . ?
C16 N1 Cd1 118.42(19) . . ?
C12 N1 Cd1 123.79(19) . . ?
C18 N2 C15 124.4(2) . . ?
C18 N2 H1M 120(2) . . ?
C15 N2 H1M 114(2) . . ?
C3 O1 Cd1 89.33(18) . . ?
C3 O2 Cd1 92.14(18) . . ?
C18 O3 Cd1 152.5(2) . 3_666 ?
C17 O4 Cd1 133.73(19) . 2 ?
C17 O5 Cd1 104.25(19) . 4_585 ?

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
C5 C1 C3 O2 -106.0(3) . . . . ?
C4 C1 C3 O2 69.4(4) . . . . ?
C5 C1 C3 O1 68.2(4) . . . . ?
C4 C1 C3 O1 -116.4(3) . . . . ?
C5 C1 C3 Cd1 -21.8(8) . . . . ?
C4 C1 C3 Cd1 153.6(5) . . . . ?
C5 C1 C4 C9 -178.9(3) . . . . ?
C3 C1 C4 C9 5.8(4) . . . . ?
C5 C1 C4 C2 2.0(4) . . . . ?
C3 C1 C4 C2 -173.3(3) . . . . ?
C8 C2 C4 C9 0.4(4) . . . . ?
C11 C2 C4 C9 -176.6(3) . . . . ?
C8 C2 C4 C1 179.5(3) . . . . ?
C11 C2 C4 C1 2.5(4) . . . . ?
C4 C1 C5 C7 -4.3(4) . . . . ?
C3 C1 C5 C7 171.2(3) . . . . ?
C1 C5 C7 C11 2.1(5) . . . . ?
C10 C6 C8 C2 -0.8(5) . . . . ?
C4 C2 C8 C6 0.3(4) . . . . ?
C11 C2 C8 C6 177.1(3) . . . . ?
C1 C4 C9 C10 -179.6(3) . . . . ?
C2 C4 C9 C10 -0.5(4) . . . . ?
C4 C9 C10 C6 -0.1(5) . . . . ?
C8 C6 C10 C9 0.7(5) . . . . ?
C5 C7 C11 C2 2.5(4) . . . . ?
C5 C7 C11 C17 -171.0(3) . . . . ?
C8 C2 C11 C7 178.5(3) . . . . ?
C4 C2 C11 C7 -4.7(4) . . . . ?
C8 C2 C11 C17 -8.3(4) . . . . ?
C4 C2 C11 C17 168.4(3) . . . . ?
N1 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C13 C14 C15 C16 1.3(4) . . . . ?
C13 C14 C15 N2 -176.0(3) . . . . ?
C14 C15 C16 N1 -1.3(4) . . . . ?
N2 C15 C16 N1 176.1(3) . . . . ?
C7 C11 C17 O5 -153.6(3) . . . . ?
C2 C11 C17 O5 33.1(4) . . . . ?
C7 C11 C17 O4 28.3(4) . . . . ?
C2 C11 C17 O4 -145.0(3) . . . . ?
O3 C18 C19 C20 -29.1(4) . . . 3_766 ?
N2 C18 C19 C20 152.0(3) . . . 3_766 ?
O3 C18 C19 C21 148.1(3) . . . . ?
N2 C18 C19 C21 -30.8(4) . . . . ?
C19 C20 C21 C19 0.7(5) 3_766 . . . ?
C20 C19 C21 C20 -0.7(5) 3_766 . . . ?
C18 C19 C21 C20 -177.9(3) . . . . ?
O2 C3 Cd1 O5 -147.91(17) . . . 4_686 ?
O1 C3 Cd1 O5 18.40(19) . . . 4_686 ?
C1 C3 Cd1 O5 117.8(7) . . . 4_686 ?
O2 C3 Cd1 N1 32.6(2) . . . . ?
O1 C3 Cd1 N1 -161.12(16) . . . . ?
C1 C3 Cd1 N1 -61.7(7) . . . . ?
O2 C3 Cd1 O3 -59.86(18) . . . 3_666 ?
O1 C3 Cd1 O3 106.44(17) . . . 3_666 ?
C1 C3 Cd1 O3 -154.2(7) . . . 3_666 ?
O1 C3 Cd1 O2 166.3(3) . . . . ?
C1 C3 Cd1 O2 -94.3(7) . . . . ?
O2 C3 Cd1 O4 102.59(18) . . . 2_545 ?
O1 C3 Cd1 O4 -91.11(17) . . . 2_545 ?
C1 C3 Cd1 O4 8.3(7) . . . 2_545 ?
O2 C3 Cd1 O1 -166.3(3) . . . . ?
C1 C3 Cd1 O1 99.4(7) . . . . ?
C15 C16 N1 C12 0.5(4) . . . . ?
C15 C16 N1 Cd1 -176.2(2) . . . . ?
C13 C12 N1 C16 0.2(4) . . . . ?
C13 C12 N1 Cd1 176.7(2) . . . . ?
O5 Cd1 N1 C16 -42.3(2) 4_686 . . . ?
O3 Cd1 N1 C16 -126.6(2) 3_666 . . . ?
O2 Cd1 N1 C16 152.0(2) . . . . ?
O4 Cd1 N1 C16 68.1(2) 2_545 . . . ?
O1 Cd1 N1 C16 116.0(2) . . . . ?
C3 Cd1 N1 C16 137.17(19) . . . . ?
O5 Cd1 N1 C12 141.2(2) 4_686 . . . ?
O3 Cd1 N1 C12 56.9(2) 3_666 . . . ?
O2 Cd1 N1 C12 -24.5(2) . . . . ?
O4 Cd1 N1 C12 -108.4(2) 2_545 . . . ?
O1 Cd1 N1 C12 -60.5(3) . . . . ?
C3 Cd1 N1 C12 -39.3(3) . . . . ?
O3 C18 N2 C15 -5.4(5) . . . . ?
C19 C18 N2 C15 173.6(3) . . . . ?
C14 C15 N2 C18 -43.0(4) . . . . ?
C16 C15 N2 C18 139.7(3) . . . . ?
O2 C3 O1 Cd1 14.2(3) . . . . ?
C1 C3 O1 Cd1 -159.8(2) . . . . ?
O5 Cd1 O1 C3 -162.43(18) 4_686 . . . ?
N1 Cd1 O1 C3 36.3(3) . . . . ?
O3 Cd1 O1 C3 -78.09(18) 3_666 . . . ?
O2 Cd1 O1 C3 -7.66(16) . . . . ?
O4 Cd1 O1 C3 84.31(18) 2_545 . . . ?
O1 C3 O2 Cd1 -14.5(3) . . . . ?
C1 C3 O2 Cd1 159.4(2) . . . . ?
O5 Cd1 O2 C3 41.4(2) 4_686 . . . ?
N1 Cd1 O2 C3 -154.85(17) . . . . ?
O3 Cd1 O2 C3 119.82(18) 3_666 . . . ?
O4 Cd1 O2 C3 -74.21(18) 2_545 . . . ?
O1 Cd1 O2 C3 7.72(16) . . . . ?
N2 C18 O3 Cd1 -50.5(6) . . . 3_666 ?
C19 C18 O3 Cd1 130.6(4) . . . 3_666 ?
O5 C17 O4 Cd1 -124.1(3) . . . 2 ?
C11 C17 O4 Cd1 54.0(4) . . . 2 ?
O4 C17 O5 Cd1 19.6(3) . . . 4_585 ?
C11 C17 O5 Cd1 -158.4(2) . . . 4_585 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.074
_database_code_depnum_ccdc_archive 'CCDC 982365'
