#------------------------------------------------------------------------------
#$Date: 2020-02-28 04:36:30 +0200 (Fri, 28 Feb 2020) $
#$Revision: 248520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/99/7239989.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_7239989
loop_
_publ_author_name
'Qin, Ling'
'Hu, Qing'
'Zheng, Qi-Ming'
'Dou, Yue'
'Yang, Hu'
'Zheng, Hegen'
_publ_section_title
;
 Syntheses, crystal structures, dye degradation and luminescence sensing
 properties of four coordination polymers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00175A
_journal_year                    2020
_chemical_formula_moiety         'C19 H16 Cd N3 O6'
_chemical_formula_sum            'C19 H16 Cd N3 O6'
_chemical_formula_weight         494.75
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-27 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                78.512(5)
_cell_angle_beta                 83.808(5)
_cell_angle_gamma                72.957(6)
_cell_formula_units_Z            2
_cell_length_a                   7.1483(5)
_cell_length_b                   9.8254(6)
_cell_length_c                   13.6568(7)
_cell_measurement_reflns_used    2942
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.2880
_cell_measurement_theta_min      4.1410
_cell_volume                     897.44(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7677
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.280
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3953
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0224P)²+0.2155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3457
_reflns_number_total             3953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00175a2.cif
_cod_data_source_block           4
_cod_database_code               7239989
_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   0.688
_shelx_estimated_absorpt_t_max   0.786
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 0.29604(3) 0.22697(2) 0.56526(2) 0.02561(8) Uani 1 1 d . . . . .
O1 O 0.4024(3) 0.2196(2) 0.40416(14) 0.0377(5) Uani 1 1 d . . . . .
O1W O 0.2517(3) -0.0010(2) 0.56338(16) 0.0344(5) Uani 1 1 d D . . . .
H1WA H 0.238(4) -0.017(3) 0.5064(13) 0.052 Uiso 1 1 d D U . . .
H1WB H 0.350(3) -0.065(3) 0.589(2) 0.052 Uiso 1 1 d D U . . .
O2 O 0.2639(3) 0.4435(2) 0.42047(15) 0.0370(5) Uani 1 1 d . . . . .
O2W O -0.0373(3) 0.2795(2) 0.5821(2) 0.0426(6) Uani 1 1 d D . . . .
H2WA H -0.112(4) 0.228(3) 0.582(3) 0.064 Uiso 1 1 d D U . . .
H2WB H -0.102(4) 0.3659(14) 0.585(3) 0.064 Uiso 1 1 d D U . . .
O3 O 0.6834(3) 0.1293(2) 0.61092(15) 0.0395(5) Uani 1 1 d . . . . .
O4 O 0.4381(3) 0.0830(2) 0.71209(16) 0.0365(5) Uani 1 1 d . . . . .
N1 N 0.2446(4) 0.4011(3) 0.66166(18) 0.0345(6) Uani 1 1 d . . . . .
N2 N 0.1301(3) 0.4916(3) 0.79921(18) 0.0297(6) Uani 1 1 d . . . . .
N3 N 0.5175(5) 0.3353(3) 0.0972(2) 0.0430(8) Uani 0.5 1 d . . P A 1
N4 N 0.7509(4) 0.0261(3) 0.9629(2) 0.0375(7) Uani 0.5 1 d . . P B 2
C1 C 0.3477(4) 0.3530(3) 0.3669(2) 0.0252(6) Uani 1 1 d . . . . .
C2 C 0.3876(4) 0.3971(3) 0.25719(19) 0.0243(6) Uani 1 1 d . . . . .
C3 C 0.3471(5) 0.5406(3) 0.2133(2) 0.0365(7) Uani 1 1 d . . . . .
H3 H 0.289830 0.611576 0.251902 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3902(5) 0.5801(3) 0.1132(2) 0.0360(7) Uani 1 1 d . . . . .
H4 H 0.360665 0.677692 0.084931 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4761(4) 0.4783(3) 0.0541(2) 0.0299(7) Uani 1 1 d . . . . .
C6 C 0.5175(5) 0.3353(3) 0.0972(2) 0.0430(8) Uani 0.5 1 d . . P A 2
H6 H 0.576011 0.264878 0.058337 0.052 Uiso 0.5 1 calc R U P A 2
C7 C 0.4738(5) 0.2947(3) 0.1969(2) 0.0358(7) Uani 1 1 d . . . . .
H7A H 0.502343 0.196950 0.224686 0.043 Uiso 0.5 1 calc R U P A 1
H7B H 0.502343 0.196950 0.224686 0.043 Uiso 0.5 1 calc R U P A 2
C8 C 0.6118(4) 0.0871(3) 0.6962(2) 0.0298(7) Uani 1 1 d . . . . .
C9 C 0.7379(4) 0.0496(3) 0.7848(2) 0.0264(6) Uani 1 1 d . . . . .
C10 C 0.9380(4) 0.0260(3) 0.7762(2) 0.0315(7) Uani 1 1 d . . . . .
H10 H 1.003430 0.024005 0.713620 0.038 Uiso 1 1 calc R U . . .
C11 C 1.0423(4) 0.0052(3) 0.8600(2) 0.0320(7) Uani 1 1 d . . . . .
H11 H 1.177480 -0.010756 0.853328 0.038 Uiso 1 1 calc R U . . .
C12 C 0.9473(4) 0.0080(3) 0.9540(2) 0.0253(6) Uani 1 1 d . . . . .
C13 C 0.7509(4) 0.0261(3) 0.9629(2) 0.0375(7) Uani 0.5 1 d . . P B 1
H13 H 0.685415 0.025434 1.025569 0.045 Uiso 0.5 1 calc R U P B 1
C14 C 0.6504(5) 0.0452(4) 0.8800(2) 0.0397(8) Uani 1 1 d . . . . .
H14A H 0.516318 0.055899 0.887802 0.048 Uiso 0.5 1 calc R U P B 2
H14 H 0.516318 0.055899 0.887802 0.048 Uiso 0.5 1 calc R U P B 1
C15 C 0.1938(5) 0.3730(3) 0.7568(2) 0.0377(8) Uani 1 1 d . . . . .
H15 H 0.201065 0.280203 0.791639 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2126(5) 0.5473(4) 0.6412(2) 0.0397(8) Uani 1 1 d . . . . .
H16 H 0.236403 0.599994 0.578909 0.048 Uiso 1 1 calc R U . . .
C17 C 0.1418(5) 0.6046(3) 0.7236(2) 0.0401(8) Uani 1 1 d . . . . .
H17 H 0.107306 0.701961 0.728589 0.048 Uiso 1 1 calc R U . . .
C18 C 0.0644(4) 0.4968(3) 0.9008(2) 0.0279(6) Uani 1 1 d . . . . .
C19 C 0.0950(6) 0.3723(4) 0.9708(2) 0.0490(10) Uani 1 1 d . . . . .
H19 H 0.160702 0.284305 0.951289 0.059 Uiso 1 1 calc R U . . .
C20 C 0.0304(5) 0.3747(3) 1.0692(2) 0.0449(9) Uani 1 1 d . . . . .
H20 H 0.051330 0.288874 1.115351 0.054 Uiso 1 1 calc R U . . .
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 O2W 110.88(9) . . ?
O1 Cd1 N1 132.50(8) . . ?
O2W Cd1 N1 82.51(9) . . ?
O1 Cd1 O4 129.32(7) . . ?
O2W Cd1 O4 110.71(8) . . ?
N1 Cd1 O4 80.51(8) . . ?
O1 Cd1 O1W 84.18(7) . . ?
O2W Cd1 O1W 79.27(8) . . ?
N1 Cd1 O1W 143.09(8) . . ?
O4 Cd1 O1W 76.42(7) . . ?
O1 Cd1 O2 53.08(7) . . ?
O2W Cd1 O2 89.35(8) . . ?
N1 Cd1 O2 83.09(8) . . ?
O4 Cd1 O2 151.97(7) . . ?
O1W Cd1 O2 128.16(7) . . ?
C1 O1 Cd1 100.30(17) . . ?
Cd1 O1W H1WA 115(2) . . ?
Cd1 O1W H1WB 108(2) . . ?
H1WA O1W H1WB 109.4(16) . . ?
C1 O2 Cd1 86.03(16) . . ?
Cd1 O2W H2WA 131(2) . . ?
Cd1 O2W H2WB 118(2) . . ?
H2WA O2W H2WB 111.3(17) . . ?
C8 O4 Cd1 101.57(18) . . ?
C15 N1 C16 104.5(3) . . ?
C15 N1 Cd1 119.8(2) . . ?
C16 N1 Cd1 134.1(2) . . ?
C15 N2 C17 105.2(3) . . ?
C15 N2 C18 126.6(3) . . ?
C17 N2 C18 128.2(3) . . ?
C5 N3 C7 120.8(3) . . ?
C12 N4 C14 119.8(3) . . ?
O2 C1 O1 120.6(3) . . ?
O2 C1 C2 121.4(3) . . ?
O1 C1 C2 118.1(3) . . ?
C3 C2 C7 117.7(3) . . ?
C3 C2 C1 121.2(3) . . ?
C7 C2 C1 121.1(3) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 118.4(3) . . ?
N3 C5 C4 118.4(3) . . ?
N3 C5 C5 120.6(4) . 2_665 ?
C4 C5 C5 121.0(3) . 2_665 ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 121.1(3) . . ?
N3 C7 C2 121.1(3) . . ?
N3 C7 H7A 119.5 . . ?
C2 C7 H7A 119.5 . . ?
C6 C7 H7B 119.5 . . ?
C2 C7 H7B 119.5 . . ?
O4 C8 O3 123.3(3) . . ?
O4 C8 C9 118.0(3) . . ?
O3 C8 C9 118.5(3) . . ?
C10 C9 C14 117.0(3) . . ?
C10 C9 C8 123.5(3) . . ?
C14 C9 C8 119.4(3) . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 118.9(2) . . ?
N4 C12 C11 118.9(2) . . ?
C13 C12 C12 118.5(3) . 2_757 ?
C11 C12 C12 122.6(3) . 2_757 ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 123.1(3) . . ?
N4 C14 C9 123.1(3) . . ?
N4 C14 H14A 118.5 . . ?
C9 C14 H14A 118.5 . . ?
C13 C14 H14 118.5 . . ?
C9 C14 H14 118.5 . . ?
N1 C15 N2 113.2(3) . . ?
N1 C15 H15 123.4 . . ?
N2 C15 H15 123.4 . . ?
C17 C16 N1 110.3(3) . . ?
C17 C16 H16 124.8 . . ?
N1 C16 H16 124.8 . . ?
C16 C17 N2 106.8(3) . . ?
C16 C17 H17 126.6 . . ?
N2 C17 H17 126.6 . . ?
C20 C18 C19 118.6(3) 2_567 . ?
C20 C18 N2 120.9(3) 2_567 . ?
C19 C18 N2 120.5(3) . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C18 C20 C19 120.0(3) 2_567 . ?
C18 C20 H20 120.0 2_567 . ?
C19 C20 H20 120.0 . . ?
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 2.2570(19) . ?
Cd1 O2W 2.281(2) . ?
Cd1 N1 2.285(2) . ?
Cd1 O4 2.350(2) . ?
Cd1 O1W 2.357(2) . ?
Cd1 O2 2.574(2) . ?
O1 C1 1.267(3) . ?
O1W H1WA 0.846(10) . ?
O1W H1WB 0.848(10) . ?
O2 C1 1.240(3) . ?
O2W H2WA 0.840(10) . ?
O2W H2WB 0.845(10) . ?
O3 C8 1.262(3) . ?
O4 C8 1.248(3) . ?
N1 C15 1.308(4) . ?
N1 C16 1.362(4) . ?
N2 C15 1.342(4) . ?
N2 C17 1.372(4) . ?
N2 C18 1.421(4) . ?
N3 C5 1.368(4) . ?
N3 C7 1.370(4) . ?
N4 C12 1.357(4) . ?
N4 C14 1.358(4) . ?
C1 C2 1.496(4) . ?
C2 C3 1.375(4) . ?
C2 C7 1.388(4) . ?
C3 C4 1.371(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(4) . ?
C5 C5 1.485(5) 2_665 ?
C6 C7 1.370(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9300 . ?
C7 H7B 0.9300 . ?
C8 C9 1.508(4) . ?
C9 C10 1.376(4) . ?
C9 C14 1.379(4) . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.357(4) . ?
C12 C12 1.493(5) 2_757 ?
C13 C14 1.358(4) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.343(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C20 1.366(4) 2_567 ?
C18 C19 1.372(4) . ?
C19 C20 1.376(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
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
_geom_hbond_publ_flag
O2W H2WA O3 0.840(10) 1.944(14) 2.765(3) 166(3) 1_455 yes
O2W H2WB O2 0.845(10) 1.883(11) 2.724(3) 173(3) 2_566 yes
O1W H1WA O3 0.846(10) 2.061(17) 2.844(3) 153(3) 2_656 yes
O1W H1WB O1 0.848(10) 1.964(16) 2.769(3) 158(3) 2_656 yes
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
Cd1 O2 C1 O1 -1.1(3) . . . . ?
Cd1 O2 C1 C2 179.1(2) . . . . ?
Cd1 O1 C1 O2 1.2(3) . . . . ?
Cd1 O1 C1 C2 -178.9(2) . . . . ?
O2 C1 C2 C3 5.3(4) . . . . ?
O1 C1 C2 C3 -174.5(3) . . . . ?
O2 C1 C2 C7 -177.2(3) . . . . ?
O1 C1 C2 C7 2.9(4) . . . . ?
C7 C2 C3 C4 0.3(5) . . . . ?
C1 C2 C3 C4 177.8(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C7 N3 C5 C4 0.2(5) . . . . ?
C7 N3 C5 C5 180.0(3) . . . 2_665 ?
C3 C4 C5 C6 0.3(5) . . . . ?
C3 C4 C5 N3 0.3(5) . . . . ?
C3 C4 C5 C5 -179.5(3) . . . 2_665 ?
C4 C5 C6 C7 0.2(5) . . . . ?
C5 C5 C6 C7 180.0(3) 2_665 . . . ?
C5 C6 C7 C2 -0.4(5) . . . . ?
C5 N3 C7 C2 -0.4(5) . . . . ?
C3 C2 C7 C6 0.2(5) . . . . ?
C1 C2 C7 C6 -177.4(3) . . . . ?
C3 C2 C7 N3 0.2(5) . . . . ?
C1 C2 C7 N3 -177.4(3) . . . . ?
Cd1 O4 C8 O3 -15.3(3) . . . . ?
Cd1 O4 C8 C9 160.3(2) . . . . ?
O4 C8 C9 C10 168.5(3) . . . . ?
O3 C8 C9 C10 -15.7(4) . . . . ?
O4 C8 C9 C14 -14.9(4) . . . . ?
O3 C8 C9 C14 160.9(3) . . . . ?
C14 C9 C10 C11 -2.7(4) . . . . ?
C8 C9 C10 C11 174.0(3) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C14 N4 C12 C11 -1.9(5) . . . . ?
C14 N4 C12 C12 178.0(3) . . . 2_757 ?
C10 C11 C12 C13 2.4(5) . . . . ?
C10 C11 C12 N4 2.4(5) . . . . ?
C10 C11 C12 C12 -177.5(3) . . . 2_757 ?
C11 C12 C13 C14 -1.9(5) . . . . ?
C12 C12 C13 C14 178.0(3) 2_757 . . . ?
C12 C13 C14 C9 -1.0(5) . . . . ?
C12 N4 C14 C9 -1.0(5) . . . . ?
C10 C9 C14 C13 3.3(5) . . . . ?
C8 C9 C14 C13 -173.5(3) . . . . ?
C10 C9 C14 N4 3.3(5) . . . . ?
C8 C9 C14 N4 -173.5(3) . . . . ?
C16 N1 C15 N2 0.3(4) . . . . ?
Cd1 N1 C15 N2 -167.2(2) . . . . ?
C17 N2 C15 N1 0.1(4) . . . . ?
C18 N2 C15 N1 179.8(3) . . . . ?
C15 N1 C16 C17 -0.6(4) . . . . ?
Cd1 N1 C16 C17 164.2(2) . . . . ?
N1 C16 C17 N2 0.6(4) . . . . ?
C15 N2 C17 C16 -0.4(4) . . . . ?
C18 N2 C17 C16 179.8(3) . . . . ?
C15 N2 C18 C20 -167.8(3) . . . 2_567 ?
C17 N2 C18 C20 11.9(5) . . . 2_567 ?
C15 N2 C18 C19 12.2(5) . . . . ?
C17 N2 C18 C19 -168.1(3) . . . . ?
C20 C18 C19 C20 0.7(6) 2_567 . . . ?
N2 C18 C19 C20 -179.2(3) . . . . ?
C18 C19 C20 C18 -0.8(6) . . . 2_567 ?
