# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ups1343kt_1_0ma
_database_code_depnum_ccdc_archive 'CCDC 1431335'
_audit_update_record             
;
2015-12-21 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.482 -0.001 -0.002 2296.3 721.6
_platon_squeeze_details          
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cd N4 O4'
_chemical_formula_sum            'C18 H18 Cd N4 O4'
_chemical_formula_weight         466.77

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           Orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   22.497(4)
_cell_length_b                   19.421(3)
_cell_length_c                   12.646(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5525.2(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    102
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59218
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         28.29
_reflns_number_total             6973
_reflns_number_gt                5259
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Kappa Apex'
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE

_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)+(0.0519P)²+10.6421P] 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         6973
_refine_ls_number_parameters     272
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1241
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.060
_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 0.075244(10) 0.488568(14) 0.06144(2) 0.02803(9) Uani 1 1 d . . .
O1 O -0.00093(10) 0.56487(12) 0.0691(2) 0.0329(6) Uani 1 1 d . . .
O2 O 0.07761(10) 0.62420(14) 0.0162(2) 0.0373(6) Uani 1 1 d . . .
O3 O 0.01237(12) 0.43361(14) 0.2036(2) 0.0467(7) Uani 1 1 d . . .
O4 O 0.08234(11) 0.37762(13) 0.1178(2) 0.0364(6) Uani 1 1 d . . .
N1 N 0.15466(13) 0.53123(18) 0.1594(3) 0.0389(7) Uani 1 1 d . . .
N2 N 0.18464(15) 0.58355(19) 0.1136(3) 0.0480(9) Uani 1 1 d . . .
H2N H 0.1720(19) 0.616(2) 0.076(3) 0.036(11) Uiso 1 1 d . . .
N3 N 0.37181(13) 0.51259(16) 0.4077(3) 0.0324(6) Uani 1 1 d . . .
N4 N 0.39321(15) 0.4826(2) 0.3202(3) 0.0493(10) Uani 1 1 d . A .
H4N H 0.431(3) 0.465(4) 0.312(6) 0.12(3) Uiso 1 1 d . . .
C1 C 0.02507(14) 0.62203(18) 0.0512(2) 0.0256(7) Uani 1 1 d . . .
C2 C -0.00711(13) 0.68767(17) 0.0715(2) 0.0241(6) Uani 1 1 d . . .
C3 C -0.06584(13) 0.68754(19) 0.1086(3) 0.0301(7) Uani 1 1 d . . .
H3A H -0.0854 0.6460 0.1197 0.036 Uiso 1 1 calc R . .
C4 C -0.0954(2) 0.7500 0.1292(5) 0.0368(12) Uani 1 2 d S . .
H4A H -0.1339 0.7500 0.1559 0.044 Uiso 1 2 calc SR . .
C5 C 0.02074(18) 0.7500 0.0538(3) 0.0216(9) Uani 1 2 d S . .
H5A H 0.0597 0.7500 0.0291 0.026 Uiso 1 2 calc SR . .
C6 C 0.04005(14) 0.37846(19) 0.1814(3) 0.0322(8) Uani 1 1 d . . .
C7 C 0.02169(15) 0.31166(19) 0.2332(3) 0.0312(7) Uani 1 1 d . . .
C8 C -0.01397(18) 0.3117(2) 0.3227(3) 0.0466(10) Uani 1 1 d . . .
H8A H -0.0276 0.3531 0.3506 0.056 Uiso 1 1 calc R . .
C9 C -0.0293(3) 0.2500 0.3704(6) 0.0610(19) Uani 1 2 d S . .
H9A H -0.0498 0.2500 0.4343 0.073 Uiso 1 2 calc SR . .
C10 C 0.03902(18) 0.2500 0.1912(4) 0.0257(9) Uani 1 2 d S . .
H10A H 0.0635 0.2500 0.1319 0.031 Uiso 1 2 calc SR . .
C11 C 0.1780(2) 0.4412(3) 0.2918(5) 0.0790(19) Uani 1 1 d . . .
H11A H 0.1599 0.4066 0.2483 0.119 Uiso 1 1 calc R . .
H11B H 0.1506 0.4552 0.3458 0.119 Uiso 1 1 calc R . .
H11C H 0.2132 0.4228 0.3241 0.119 Uiso 1 1 calc R . .
C12 C 0.19425(18) 0.5019(2) 0.2252(3) 0.0405(9) Uani 1 1 d . . .
C13 C 0.24875(15) 0.5372(2) 0.2210(3) 0.0367(8) Uani 1 1 d . . .
C14 C 0.24112(18) 0.5892(2) 0.1488(4) 0.0555(13) Uani 1 1 d . . .
C15 C 0.2840(3) 0.6440(4) 0.1117(7) 0.104(3) Uani 1 1 d . . .
H15A H 0.2634 0.6765 0.0677 0.157 Uiso 1 1 calc R . .
H15B H 0.3155 0.6229 0.0719 0.157 Uiso 1 1 calc R . .
H15C H 0.3005 0.6674 0.1718 0.157 Uiso 1 1 calc R . .
C16A C 0.2760(4) 0.5555(7) 0.4547(7) 0.0310(12) Uani 0.451(15) 1 d PU A 1
H16A H 0.2567 0.5154 0.4831 0.046 Uiso 0.451(15) 1 calc PR A 1
H16B H 0.2471 0.5839 0.4197 0.046 Uiso 0.451(15) 1 calc PR A 1
H16C H 0.2941 0.5810 0.5111 0.046 Uiso 0.451(15) 1 calc PR A 1
C16B C 0.2830(3) 0.5829(6) 0.4609(6) 0.0310(12) Uani 0.549(15) 1 d P A 2
H16D H 0.2661 0.5556 0.5165 0.046 Uiso 0.549(15) 1 calc PR A 2
H16E H 0.2519 0.6058 0.4228 0.046 Uiso 0.549(15) 1 calc PR A 2
H16F H 0.3094 0.6165 0.4908 0.046 Uiso 0.549(15) 1 calc PR A 2
C17 C 0.31791(14) 0.5360(2) 0.3850(3) 0.0320(8) Uani 1 1 d . . .
C18 C 0.30408(17) 0.5200(2) 0.2794(3) 0.0400(9) Uani 1 1 d . A .
C19 C 0.3534(2) 0.4865(3) 0.2402(4) 0.0634(15) Uani 1 1 d . . .
C20B C 0.3530(9) 0.4301(12) 0.1526(16) 0.060(2) Uani 0.299(13) 1 d P A 1
H20A H 0.3928 0.4139 0.1409 0.089 Uiso 0.299(13) 1 calc PR A 1
H20B H 0.3375 0.4492 0.0882 0.089 Uiso 0.299(13) 1 calc PR A 1
H20C H 0.3284 0.3924 0.1748 0.089 Uiso 0.299(13) 1 calc PR A 1
C20A C 0.3697(4) 0.4670(6) 0.1264(6) 0.060(2) Uani 0.701(13) 1 d PU A 2
H20D H 0.3592 0.5040 0.0797 0.089 Uiso 0.701(13) 1 calc PR A 2
H20E H 0.3485 0.4261 0.1063 0.089 Uiso 0.701(13) 1 calc PR A 2
H20F H 0.4117 0.4586 0.1219 0.089 Uiso 0.701(13) 1 calc PR A 2


_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 2.268(2) . ?
Cd1 O4 2.275(3) . ?
Cd1 N3 2.280(3) 2_564 ?
Cd1 N1 2.327(3) . ?
Cd1 O3 2.524(3) . ?
Cd1 O1 2.568(2) 5_565 ?
Cd1 C6 2.739(4) . ?
O1 C1 1.275(4) . ?
O1 Cd1 2.568(2) 5_565 ?
O2 C1 1.263(4) . ?
O3 C6 1.270(4) . ?
O4 C6 1.246(4) . ?
N1 C12 1.345(5) . ?
N1 N2 1.350(5) . ?
N2 C14 1.351(5) . ?
N2 H2N 0.83(4) . ?
N3 C17 1.326(4) . ?
N3 N4 1.340(5) . ?
N3 Cd1 2.280(3) 2_565 ?
N4 C19 1.353(5) . ?
N4 H4N 0.91(7) . ?
C1 C2 1.488(5) . ?
C2 C5 1.381(4) . ?
C2 C3 1.402(4) . ?
C3 C4 1.408(4) . ?
C3 H3A 0.9300 . ?
C4 C3 1.408(4) 8_575 ?
C4 H4A 0.9300 . ?
C5 C2 1.381(4) 8_575 ?
C5 H5A 0.9300 . ?
C6 C7 1.511(5) . ?
C7 C10 1.367(4) . ?
C7 C8 1.388(5) . ?
C8 C9 1.385(5) . ?
C8 H8A 0.9300 . ?
C9 C8 1.385(5) 8_565 ?
C9 H9A 0.9300 . ?
C10 C7 1.367(4) 8_565 ?
C10 H10A 0.9300 . ?
C11 C12 1.494(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.405(5) . ?
C13 C14 1.374(6) . ?
C13 C18 1.485(5) . ?
C14 C15 1.511(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16A C17 1.345(9) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16B C17 1.538(9) . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17 C18 1.406(5) . ?
C18 C19 1.380(6) . ?
C19 C20A 1.532(9) . ?
C19 C20B 1.558(19) . ?
C20B H20A 0.9600 . ?
C20B H20B 0.9600 . ?
C20B H20C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?

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 O4 131.19(9) . . ?
O1 Cd1 N3 115.95(10) . 2_564 ?
O4 Cd1 N3 102.77(10) . 2_564 ?
O1 Cd1 N1 108.96(10) . . ?
O4 Cd1 N1 96.70(10) . . ?
N3 Cd1 N1 93.23(12) 2_564 . ?
O1 Cd1 O3 79.77(9) . . ?
O4 Cd1 O3 54.25(9) . . ?
N3 Cd1 O3 153.61(10) 2_564 . ?
N1 Cd1 O3 101.64(11) . . ?
O1 Cd1 O1 78.43(9) . 5_565 ?
O4 Cd1 O1 82.19(8) . 5_565 ?
N3 Cd1 O1 77.77(10) 2_564 5_565 ?
N1 Cd1 O1 170.39(10) . 5_565 ?
O3 Cd1 O1 85.52(9) . 5_565 ?
O1 Cd1 C6 105.55(9) . . ?
O4 Cd1 C6 26.79(10) . . ?
N3 Cd1 C6 128.00(11) 2_564 . ?
N1 Cd1 C6 101.84(11) . . ?
O3 Cd1 C6 27.55(10) . . ?
O1 Cd1 C6 81.50(9) 5_565 . ?
C1 O1 Cd1 102.4(2) . . ?
C1 O1 Cd1 122.4(2) . 5_565 ?
Cd1 O1 Cd1 101.57(9) . 5_565 ?
C6 O3 Cd1 85.7(2) . . ?
C6 O4 Cd1 97.8(2) . . ?
C12 N1 N2 104.6(3) . . ?
C12 N1 Cd1 133.4(3) . . ?
N2 N1 Cd1 115.1(2) . . ?
N1 N2 C14 113.0(3) . . ?
N1 N2 H2N 130(3) . . ?
C14 N2 H2N 117(3) . . ?
C17 N3 N4 107.4(3) . . ?
C17 N3 Cd1 131.7(3) . 2_565 ?
N4 N3 Cd1 120.8(2) . 2_565 ?
N3 N4 C19 110.8(3) . . ?
N3 N4 H4N 125(5) . . ?
C19 N4 H4N 123(5) . . ?
O2 C1 O1 121.4(3) . . ?
O2 C1 C2 119.2(3) . . ?
O1 C1 C2 119.5(3) . . ?
C5 C2 C3 118.9(3) . . ?
C5 C2 C1 120.1(3) . . ?
C3 C2 C1 121.0(3) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 C3 119.0(4) . 8_575 ?
C3 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 8_575 . ?
C2 C5 C2 122.4(4) 8_575 . ?
C2 C5 H5A 118.8 8_575 . ?
C2 C5 H5A 118.8 . . ?
O4 C6 O3 121.9(3) . . ?
O4 C6 C7 118.5(3) . . ?
O3 C6 C7 119.6(3) . . ?
O4 C6 Cd1 55.38(19) . . ?
O3 C6 Cd1 66.8(2) . . ?
C7 C6 Cd1 171.7(3) . . ?
C10 C7 C8 118.9(4) . . ?
C10 C7 C6 120.4(3) . . ?
C8 C7 C6 120.7(3) . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C8 119.8(6) . 8_565 ?
C8 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 8_565 . ?
C7 C10 C7 122.4(4) 8_565 . ?
C7 C10 H10A 118.8 8_565 . ?
C7 C10 H10A 118.8 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 110.4(4) . . ?
N1 C12 C11 121.4(4) . . ?
C13 C12 C11 128.2(4) . . ?
C14 C13 C12 105.9(3) . . ?
C14 C13 C18 126.9(4) . . ?
C12 C13 C18 127.1(4) . . ?
N2 C14 C13 106.0(4) . . ?
N2 C14 C15 123.8(5) . . ?
C13 C14 C15 130.2(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16A H16A 109.5 . . ?
C17 C16A H16B 109.5 . . ?
C17 C16A H16C 109.5 . . ?
C17 C16B H16D 109.5 . . ?
C17 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C17 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N3 C17 C16A 126.6(5) . . ?
N3 C17 C18 109.4(3) . . ?
C16A C17 C18 122.0(5) . . ?
N3 C17 C16B 122.3(4) . . ?
C16A C17 C16B 21.1(5) . . ?
C18 C17 C16B 127.6(4) . . ?
C19 C18 C17 105.5(3) . . ?
C19 C18 C13 127.0(4) . . ?
C17 C18 C13 127.4(4) . . ?
N4 C19 C18 106.8(4) . . ?
N4 C19 C20A 122.0(4) . . ?
C18 C19 C20A 130.3(4) . . ?
N4 C19 C20B 119.8(7) . . ?
C18 C19 C20B 125.6(8) . . ?
C20A C19 C20B 32.9(8) . . ?
C19 C20B H20A 109.5 . . ?
C19 C20B H20B 109.5 . . ?
C19 C20B H20C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cd1 O1 C1 164.03(19) . . . . ?
N3 Cd1 O1 C1 -57.2(2) 2_564 . . . ?
N1 Cd1 O1 C1 46.3(2) . . . . ?
O3 Cd1 O1 C1 145.2(2) . . . . ?
O1 Cd1 O1 C1 -127.3(2) 5_565 . . . ?
C6 Cd1 O1 C1 155.0(2) . . . . ?
O4 Cd1 O1 Cd1 -68.69(14) . . . 5_565 ?
N3 Cd1 O1 Cd1 70.12(12) 2_564 . . 5_565 ?
N1 Cd1 O1 Cd1 173.62(10) . . . 5_565 ?
O3 Cd1 O1 Cd1 -87.47(10) . . . 5_565 ?
O1 Cd1 O1 Cd1 0.0 5_565 . . 5_565 ?
C6 Cd1 O1 Cd1 -77.67(11) . . . 5_565 ?
O1 Cd1 O3 C6 159.2(2) . . . . ?
O4 Cd1 O3 C6 -3.40(19) . . . . ?
N3 Cd1 O3 C6 29.7(3) 2_564 . . . ?
N1 Cd1 O3 C6 -93.3(2) . . . . ?
O1 Cd1 O3 C6 80.2(2) 5_565 . . . ?
O1 Cd1 O4 C6 -19.5(3) . . . . ?
N3 Cd1 O4 C6 -162.1(2) 2_564 . . . ?
N1 Cd1 O4 C6 103.0(2) . . . . ?
O3 Cd1 O4 C6 3.5(2) . . . . ?
O1 Cd1 O4 C6 -86.6(2) 5_565 . . . ?
O1 Cd1 N1 C12 140.1(4) . . . . ?
O4 Cd1 N1 C12 2.2(4) . . . . ?
N3 Cd1 N1 C12 -101.0(4) 2_564 . . . ?
O3 Cd1 N1 C12 57.0(4) . . . . ?
O1 Cd1 N1 C12 -80.6(7) 5_565 . . . ?
C6 Cd1 N1 C12 28.9(4) . . . . ?
O1 Cd1 N1 N2 -74.2(3) . . . . ?
O4 Cd1 N1 N2 148.0(3) . . . . ?
N3 Cd1 N1 N2 44.7(3) 2_564 . . . ?
O3 Cd1 N1 N2 -157.2(3) . . . . ?
O1 Cd1 N1 N2 65.2(7) 5_565 . . . ?
C6 Cd1 N1 N2 174.6(3) . . . . ?
C12 N1 N2 C14 -0.9(5) . . . . ?
Cd1 N1 N2 C14 -155.9(3) . . . . ?
C17 N3 N4 C19 0.2(5) . . . . ?
Cd1 N3 N4 C19 177.0(3) 2_565 . . . ?
Cd1 O1 C1 O2 13.0(4) . . . . ?
Cd1 O1 C1 O2 -99.5(3) 5_565 . . . ?
Cd1 O1 C1 C2 -167.1(2) . . . . ?
Cd1 O1 C1 C2 80.3(3) 5_565 . . . ?
O2 C1 C2 C5 -1.0(5) . . . . ?
O1 C1 C2 C5 179.2(3) . . . . ?
O2 C1 C2 C3 178.9(3) . . . . ?
O1 C1 C2 C3 -0.9(5) . . . . ?
C5 C2 C3 C4 -1.1(6) . . . . ?
C1 C2 C3 C4 179.0(4) . . . . ?
C2 C3 C4 C3 2.1(8) . . . 8_575 ?
C3 C2 C5 C2 0.1(6) . . . 8_575 ?
C1 C2 C5 C2 -180.0(3) . . . 8_575 ?
Cd1 O4 C6 O3 -6.6(4) . . . . ?
Cd1 O4 C6 C7 173.4(3) . . . . ?
Cd1 O3 C6 O4 5.9(3) . . . . ?
Cd1 O3 C6 C7 -174.1(3) . . . . ?
O1 Cd1 C6 O4 164.9(2) . . . . ?
N3 Cd1 C6 O4 22.4(3) 2_564 . . . ?
N1 Cd1 C6 O4 -81.3(2) . . . . ?
O3 Cd1 C6 O4 -173.9(3) . . . . ?
O1 Cd1 C6 O4 89.5(2) 5_565 . . . ?
O1 Cd1 C6 O3 -21.2(2) . . . . ?
O4 Cd1 C6 O3 173.9(3) . . . . ?
N3 Cd1 C6 O3 -163.8(2) 2_564 . . . ?
N1 Cd1 C6 O3 92.5(2) . . . . ?
O1 Cd1 C6 O3 -96.6(2) 5_565 . . . ?
O1 Cd1 C6 C7 120.7(16) . . . . ?
O4 Cd1 C6 C7 -44.2(15) . . . . ?
N3 Cd1 C6 C7 -21.8(16) 2_564 . . . ?
N1 Cd1 C6 C7 -125.5(15) . . . . ?
O3 Cd1 C6 C7 141.9(16) . . . . ?
O1 Cd1 C6 C7 45.3(15) 5_565 . . . ?
O4 C6 C7 C10 -17.8(5) . . . . ?
O3 C6 C7 C10 162.3(4) . . . . ?
Cd1 C6 C7 C10 23.0(17) . . . . ?
O4 C6 C7 C8 163.5(4) . . . . ?
O3 C6 C7 C8 -16.4(5) . . . . ?
Cd1 C6 C7 C8 -155.7(14) . . . . ?
C10 C7 C8 C9 2.7(7) . . . . ?
C6 C7 C8 C9 -178.6(5) . . . . ?
C7 C8 C9 C8 -6.4(10) . . . 8_565 ?
C8 C7 C10 C7 1.1(7) . . . 8_565 ?
C6 C7 C10 C7 -177.6(3) . . . 8_565 ?
N2 N1 C12 C13 0.9(5) . . . . ?
Cd1 N1 C12 C13 149.0(3) . . . . ?
N2 N1 C12 C11 179.9(5) . . . . ?
Cd1 N1 C12 C11 -31.9(7) . . . . ?
N1 C12 C13 C14 -0.5(5) . . . . ?
C11 C12 C13 C14 -179.5(5) . . . . ?
N1 C12 C13 C18 -178.3(4) . . . . ?
C11 C12 C13 C18 2.7(8) . . . . ?
N1 N2 C14 C13 0.6(6) . . . . ?
N1 N2 C14 C15 -179.1(6) . . . . ?
C12 C13 C14 N2 0.0(5) . . . . ?
C18 C13 C14 N2 177.8(4) . . . . ?
C12 C13 C14 C15 179.6(6) . . . . ?
C18 C13 C14 C15 -2.6(10) . . . . ?
N4 N3 C17 C16A 164.0(8) . . . . ?
Cd1 N3 C17 C16A -12.3(9) 2_565 . . . ?
N4 N3 C17 C18 0.4(4) . . . . ?
Cd1 N3 C17 C18 -175.9(3) 2_565 . . . ?
N4 N3 C17 C16B -170.8(6) . . . . ?
Cd1 N3 C17 C16B 12.8(7) 2_565 . . . ?
N3 C17 C18 C19 -0.9(5) . . . . ?
C16A C17 C18 C19 -165.4(8) . . . . ?
C16B C17 C18 C19 169.8(6) . . . . ?
N3 C17 C18 C13 -179.3(4) . . . . ?
C16A C17 C18 C13 16.2(9) . . . . ?
C16B C17 C18 C13 -8.7(8) . . . . ?
C14 C13 C18 C19 -76.2(7) . . . . ?
C12 C13 C18 C19 101.2(6) . . . . ?
C14 C13 C18 C17 102.0(6) . . . . ?
C12 C13 C18 C17 -80.7(6) . . . . ?
N3 N4 C19 C18 -0.7(6) . . . . ?
N3 N4 C19 C20A 169.9(7) . . . . ?
N3 N4 C19 C20B -151.6(12) . . . . ?
C17 C18 C19 N4 0.9(6) . . . . ?
C13 C18 C19 N4 179.4(4) . . . . ?
C17 C18 C19 C20A -168.6(7) . . . . ?
C13 C18 C19 C20A 9.8(11) . . . . ?
C17 C18 C19 C20B 149.7(12) . . . . ?
C13 C18 C19 C20B -31.9(14) . . . . ?

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
C11 H11A O4 0.96 2.47 3.317(6) 147.6 .
N4 H4N O3 0.91(7) 1.95(7) 2.860(4) 177(7) 6_656
N2 H2N O2 0.83(4) 2.26(4) 2.817(4) 125(4) .
C11 H11A O4 0.96 2.47 3.317(6) 147.6 .
N4 H4N O3 0.91(7) 1.95(7) 2.860(4) 177(7) 6_656
N2 H2N O2 0.83(4) 2.26(4) 2.817(4) 125(4) .

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.744
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.101
_exptl_crystal_preparation       Luminescent
