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#$Date: 2022-09-14 01:33:39 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245479.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7245479
loop_
_publ_author_name
'He, Yuan-Chun'
'Wu, Shuang'
'Zhang, Jie'
'Qin, Wen-Hui'
'Liu, Jing'
'Zhao, Fang-Hua'
'Liu, Lin'
'Jing, Zhihong'
_publ_section_title
;
 Syntheses, structures, and luminescence properties of five new
 coordination polymers based on
 3-carboxy-1-(3′-carboxybenzyl)-2-oxidopyridinium and neutral
 ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00921H
_journal_year                    2022
_chemical_formula_moiety         'C24 H17 Cd N3 O5'
_chemical_formula_sum            'C24 H17 Cd N3 O5'
_chemical_formula_weight         539.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-03 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                93.5080(10)
_cell_angle_beta                 106.0050(10)
_cell_angle_gamma                113.3330(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0832(3)
_cell_length_b                   10.6327(4)
_cell_length_c                   11.3485(3)
_cell_measurement_reflns_used    4690
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.12
_cell_measurement_theta_min      3.12
_cell_volume                     1053.68(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13971
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.383
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0241P)²+0.5664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3624
_reflns_number_total             3845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00921h2.cif
_cod_data_source_block           4
_cod_database_code               7245479
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.6738
_shelx_estimated_absorpt_t_max   0.7457
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.06784(2) 0.65656(2) 0.62928(2) 0.02858(6) Uani 1 1 d . . . . .
C1 C 0.3671(2) 0.6336(2) 0.78966(19) 0.0312(5) Uani 1 1 d . . . . .
C2 C 0.5396(2) 0.6982(2) 0.82961(19) 0.0287(4) Uani 1 1 d . . . . .
C3 C 0.6205(3) 0.8324(2) 0.8128(2) 0.0400(5) Uani 1 1 d . . . . .
H3 H 0.568131 0.882727 0.776573 0.048 Uiso 1 1 calc R U . . .
C4 C 0.7780(3) 0.8912(3) 0.8498(3) 0.0482(6) Uani 1 1 d . . . . .
H4 H 0.831485 0.981732 0.839952 0.058 Uiso 1 1 calc R U . . .
C5 C 0.8568(3) 0.8163(2) 0.9014(2) 0.0412(5) Uani 1 1 d . . . . .
H5 H 0.962895 0.856094 0.924455 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7789(2) 0.6825(2) 0.91885(19) 0.0292(4) Uani 1 1 d . . . . .
C7 C 0.6206(2) 0.6249(2) 0.88380(19) 0.0285(4) Uani 1 1 d . . . . .
H7 H 0.567690 0.535668 0.896729 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8677(3) 0.6051(2) 0.9808(2) 0.0333(5) Uani 1 1 d . . . . .
H8A H 0.975844 0.662368 0.997922 0.040 Uiso 1 1 calc R U . . .
H8B H 0.851249 0.590534 1.060152 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7449(3) 0.3498(3) 0.9405(2) 0.0391(5) Uani 1 1 d . . . . .
H9 H 0.720286 0.355950 1.013198 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7016(3) 0.2230(3) 0.8728(2) 0.0440(6) Uani 1 1 d . . . . .
H10 H 0.649259 0.141912 0.898761 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7374(3) 0.2162(2) 0.7625(2) 0.0359(5) Uani 1 1 d . . . . .
H11 H 0.704817 0.129208 0.713766 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8187(2) 0.3333(2) 0.7242(2) 0.0292(4) Uani 1 1 d . . . . .
C13 C 0.8723(2) 0.4692(2) 0.79967(19) 0.0281(4) Uani 1 1 d . . . . .
C14 C 0.8473(2) 0.3139(2) 0.6022(2) 0.0311(5) Uani 1 1 d . . . . .
C15 C 0.2567(3) 0.9779(3) 0.7922(3) 0.0484(6) Uani 1 1 d . . . . .
H15 H 0.328064 0.944463 0.827212 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2946(3) 1.1173(3) 0.8283(3) 0.0546(7) Uani 1 1 d . . . . .
H16 H 0.388207 1.175877 0.887699 0.065 Uiso 1 1 calc R U . . .
C17 C 0.1910(3) 1.1673(3) 0.7745(3) 0.0510(7) Uani 1 1 d . . . . .
H17 H 0.214290 1.261275 0.795223 0.061 Uiso 1 1 calc R U . . .
C18 C 0.0525(3) 1.0771(2) 0.6896(2) 0.0432(6) Uani 1 1 d . . . . .
H18 H -0.018970 1.109572 0.652185 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0195(3) 0.9363(2) 0.6597(2) 0.0324(5) Uani 1 1 d . . . . .
C20 C -0.1312(3) 0.8320(2) 0.5730(2) 0.0335(5) Uani 1 1 d . . . . .
C21 C -0.2544(3) 0.8644(3) 0.5298(3) 0.0498(6) Uani 1 1 d . . . . .
H21 H -0.243717 0.954510 0.551565 0.060 Uiso 1 1 calc R U . . .
C22 C -0.3926(3) 0.7613(3) 0.4541(3) 0.0588(8) Uani 1 1 d . . . . .
H22 H -0.476647 0.780870 0.425042 0.071 Uiso 1 1 calc R U . . .
C23 C -0.4054(3) 0.6302(3) 0.4220(3) 0.0547(7) Uani 1 1 d . . . . .
H23 H -0.497894 0.559428 0.370941 0.066 Uiso 1 1 calc R U . . .
C24 C -0.2788(3) 0.6048(3) 0.4668(2) 0.0436(6) Uani 1 1 d . . . . .
H24 H -0.287350 0.515583 0.444410 0.052 Uiso 1 1 calc R U . . .
N1 N 0.8239(2) 0.46864(18) 0.90425(16) 0.0300(4) Uani 1 1 d . . . . .
N2 N 0.1229(2) 0.88859(19) 0.70960(18) 0.0353(4) Uani 1 1 d . . . . .
N3 N -0.1441(2) 0.70311(19) 0.54102(17) 0.0331(4) Uani 1 1 d . . . . .
O1 O 0.30662(19) 0.70776(18) 0.73599(19) 0.0528(5) Uani 1 1 d . . . . .
O2 O 0.29812(19) 0.51770(18) 0.81149(17) 0.0449(4) Uani 1 1 d . . . . .
O3 O 0.91328(19) 0.41957(16) 0.55933(15) 0.0405(4) Uani 1 1 d . . . . .
O4 O 0.8030(3) 0.19450(17) 0.54628(17) 0.0566(5) Uani 1 1 d . . . . .
O5 O 0.95587(18) 0.58441(15) 0.78383(14) 0.0368(4) Uani 1 1 d . . . . .
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'
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 O3 114.17(6) . 1_455 ?
O1 Cd1 O3 93.98(7) . 2_666 ?
O3 Cd1 O3 69.52(6) 1_455 2_666 ?
O1 Cd1 O5 99.21(7) . 1_455 ?
O3 Cd1 O5 74.65(5) 1_455 1_455 ?
O3 Cd1 O5 144.14(5) 2_666 1_455 ?
O1 Cd1 N3 156.02(7) . . ?
O3 Cd1 N3 89.76(6) 1_455 . ?
O3 Cd1 N3 96.08(6) 2_666 . ?
O5 Cd1 N3 85.12(6) 1_455 . ?
O1 Cd1 N2 86.60(6) . . ?
O3 Cd1 N2 154.78(6) 1_455 . ?
O3 Cd1 N2 125.64(6) 2_666 . ?
O5 Cd1 N2 88.51(6) 1_455 . ?
N3 Cd1 N2 69.86(6) . . ?
O2 C1 O1 125.9(2) . . ?
O2 C1 C2 119.41(19) . . ?
O1 C1 C2 114.7(2) . . ?
C3 C2 C7 118.8(2) . . ?
C3 C2 C1 120.45(19) . . ?
C7 C2 C1 120.77(19) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 119.0(2) . . ?
C5 C6 C8 119.5(2) . . ?
C7 C6 C8 121.42(19) . . ?
C6 C7 C2 121.2(2) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
N1 C8 C6 113.18(17) . . ?
N1 C8 H8A 108.9 . . ?
C6 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C6 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 N1 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
N1 C9 H9 119.5 . . ?
C9 C10 C11 118.5(2) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 122.0(2) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 C14 117.55(19) . . ?
C13 C12 C14 122.71(18) . . ?
O5 C13 N1 116.76(19) . . ?
O5 C13 C12 128.16(19) . . ?
N1 C13 C12 115.07(18) . . ?
O4 C14 O3 121.9(2) . . ?
O4 C14 C12 118.48(19) . . ?
O3 C14 C12 119.60(18) . . ?
N2 C15 C16 123.4(2) . . ?
N2 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C17 C16 C15 118.3(2) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C16 C17 C18 119.3(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 119.6(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N2 C19 C18 121.0(2) . . ?
N2 C19 C20 116.79(18) . . ?
C18 C19 C20 122.2(2) . . ?
N3 C20 C21 121.2(2) . . ?
N3 C20 C19 116.72(19) . . ?
C21 C20 C19 122.0(2) . . ?
C22 C21 C20 119.0(2) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 118.7(2) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N3 C24 C23 122.6(2) . . ?
N3 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C9 N1 C13 123.35(19) . . ?
C9 N1 C8 119.10(18) . . ?
C13 N1 C8 117.50(17) . . ?
C15 N2 C19 118.4(2) . . ?
C15 N2 Cd1 123.57(16) . . ?
C19 N2 Cd1 117.67(14) . . ?
C24 N3 C20 118.8(2) . . ?
C24 N3 Cd1 122.77(15) . . ?
C20 N3 Cd1 118.29(14) . . ?
C1 O1 Cd1 131.07(15) . . ?
C14 O3 Cd1 139.00(14) . 1_655 ?
C14 O3 Cd1 108.41(13) . 2_666 ?
Cd1 O3 Cd1 110.48(6) 1_655 2_666 ?
C13 O5 Cd1 133.59(14) . 1_655 ?
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 2.1984(16) . ?
Cd1 O3 2.3175(15) 1_455 ?
Cd1 O3 2.3254(15) 2_666 ?
Cd1 O5 2.3473(15) 1_455 ?
Cd1 N3 2.3520(18) . ?
Cd1 N2 2.3635(18) . ?
C1 O2 1.231(3) . ?
C1 O1 1.265(3) . ?
C1 C2 1.512(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(3) . ?
C6 C8 1.510(3) . ?
C7 H7 0.9300 . ?
C8 N1 1.477(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.350(3) . ?
C9 N1 1.360(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.400(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.445(3) . ?
C12 C14 1.509(3) . ?
C13 O5 1.239(3) . ?
C13 N1 1.402(3) . ?
C14 O4 1.229(3) . ?
C14 O3 1.262(3) . ?
C15 N2 1.334(3) . ?
C15 C16 1.379(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.395(3) . ?
C18 H18 0.9300 . ?
C19 N2 1.339(3) . ?
C19 C20 1.488(3) . ?
C20 N3 1.341(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.377(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(4) . ?
C23 H23 0.9300 . ?
C24 N3 1.336(3) . ?
C24 H24 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -176.1(2) . . . . ?
O1 C1 C2 C3 3.4(3) . . . . ?
O2 C1 C2 C7 3.9(3) . . . . ?
O1 C1 C2 C7 -176.6(2) . . . . ?
C7 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C3 C4 179.8(2) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C4 C5 C6 C8 -177.2(2) . . . . ?
C5 C6 C7 C2 1.2(3) . . . . ?
C8 C6 C7 C2 178.32(18) . . . . ?
C3 C2 C7 C6 -1.1(3) . . . . ?
C1 C2 C7 C6 178.91(18) . . . . ?
C5 C6 C8 N1 -124.2(2) . . . . ?
C7 C6 C8 N1 58.7(3) . . . . ?
N1 C9 C10 C11 -1.2(4) . . . . ?
C9 C10 C11 C12 2.3(4) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C10 C11 C12 C14 -178.5(2) . . . . ?
C11 C12 C13 O5 174.4(2) . . . . ?
C14 C12 C13 O5 -6.2(3) . . . . ?
C11 C12 C13 N1 -4.9(3) . . . . ?
C14 C12 C13 N1 174.51(17) . . . . ?
C11 C12 C14 O4 -3.4(3) . . . . ?
C13 C12 C14 O4 177.1(2) . . . . ?
C11 C12 C14 O3 175.4(2) . . . . ?
C13 C12 C14 O3 -4.0(3) . . . . ?
N2 C15 C16 C17 -1.6(4) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C18 C19 N2 -2.2(4) . . . . ?
C17 C18 C19 C20 177.1(2) . . . . ?
N2 C19 C20 N3 -7.6(3) . . . . ?
C18 C19 C20 N3 173.1(2) . . . . ?
N2 C19 C20 C21 170.5(2) . . . . ?
C18 C19 C20 C21 -8.7(4) . . . . ?
N3 C20 C21 C22 0.9(4) . . . . ?
C19 C20 C21 C22 -177.1(2) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 N3 0.5(4) . . . . ?
C10 C9 N1 C13 -3.2(3) . . . . ?
C10 C9 N1 C8 179.5(2) . . . . ?
O5 C13 N1 C9 -173.25(19) . . . . ?
C12 C13 N1 C9 6.1(3) . . . . ?
O5 C13 N1 C8 4.1(3) . . . . ?
C12 C13 N1 C8 -176.50(17) . . . . ?
C6 C8 N1 C9 -109.1(2) . . . . ?
C6 C8 N1 C13 73.4(2) . . . . ?
C16 C15 N2 C19 -0.5(4) . . . . ?
C16 C15 N2 Cd1 172.5(2) . . . . ?
C18 C19 N2 C15 2.3(3) . . . . ?
C20 C19 N2 C15 -176.9(2) . . . . ?
C18 C19 N2 Cd1 -171.04(17) . . . . ?
C20 C19 N2 Cd1 9.7(2) . . . . ?
C23 C24 N3 C20 -0.3(4) . . . . ?
C23 C24 N3 Cd1 175.5(2) . . . . ?
C21 C20 N3 C24 -0.4(3) . . . . ?
C19 C20 N3 C24 177.8(2) . . . . ?
C21 C20 N3 Cd1 -176.43(18) . . . . ?
C19 C20 N3 Cd1 1.7(3) . . . . ?
O2 C1 O1 Cd1 -13.2(4) . . . . ?
C2 C1 O1 Cd1 167.36(15) . . . . ?
O4 C14 O3 Cd1 -161.50(18) . . . 1_655 ?
C12 C14 O3 Cd1 19.7(3) . . . 1_655 ?
O4 C14 O3 Cd1 -0.6(3) . . . 2_666 ?
C12 C14 O3 Cd1 -179.47(14) . . . 2_666 ?
N1 C13 O5 Cd1 -178.14(12) . . . 1_655 ?
C12 C13 O5 Cd1 2.6(3) . . . 1_655 ?
