#------------------------------------------------------------------------------
#$Date: 2021-11-17 11:31:03 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565298.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_1565298
loop_
_publ_author_name
'Mandal, Arkalekha'
'Ghosh, Subhendu'
'Nath, Bhaskar'
'Patel, Bhisma Kumar'
_publ_section_title
;
 Role of non-covalent interactions to dictate chiral selective
 self-assembly in Ni(II), Cu(II) and Cd(II) complexes of a racemic
 1,2-dihydroquinazolinone ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119399
_journal_paper_doi               10.1016/j.ica.2019.119399
_journal_volume                  503
_journal_year                    2020
_chemical_formula_sum            'C22 H24 Cd N9 O9'
_chemical_formula_weight         670.91
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.557(2)
_cell_angle_beta                 93.746(2)
_cell_angle_gamma                106.265(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0312(2)
_cell_length_b                   10.9975(3)
_cell_length_c                   16.3166(5)
_cell_measurement_reflns_used    6968
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      1.27
_cell_volume                     1523.38(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0044
_diffrn_reflns_av_sigmaI/netI    0.0031
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7214
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+5.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                6964
_reflns_number_total             6968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-503-119399.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               1565298
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.60611(3) 0.35278(2) 0.344995(16) 0.03421(10) Uani 1 1 d . . .
O1 O 0.2806(4) -0.0558(3) 0.2644(2) 0.0529(8) Uani 1 1 d . . .
O2 O 0.6783(6) 0.4417(5) 0.2268(3) 0.0833(13) Uani 1 1 d . . .
O3 O 0.5425(4) 0.2556(3) 0.45902(17) 0.0450(6) Uani 1 1 d . . .
O4 O 0.8461(5) 0.4919(4) 0.4113(3) 0.0803(13) Uani 1 1 d . . .
O5 O 0.9261(8) 0.6960(7) 0.4499(4) 0.122(2) Uani 1 1 d . . .
O6 O 0.6876(5) 0.5972(6) 0.4280(4) 0.1059(18) Uani 1 1 d . . .
O7 O 0.2124(4) 0.9276(3) 1.0345(2) 0.0545(8) Uani 1 1 d . . .
O8 O 0.0632(6) 0.7872(4) 0.9359(3) 0.0864(14) Uani 1 1 d . . .
O9 O -0.0353(5) 0.8795(5) 1.0382(3) 0.0846(13) Uani 1 1 d . . .
N1 N 0.3720(4) 0.4071(3) 0.33038(19) 0.0381(7) Uani 1 1 d . . .
N2 N 0.4224(4) 0.1968(3) 0.24980(19) 0.0346(6) Uani 1 1 d . . .
N3 N 0.4557(3) 0.0890(3) 0.20363(19) 0.0336(6) Uani 1 1 d . . .
N4 N 0.7559(3) 0.2088(3) 0.30804(18) 0.0342(6) Uani 1 1 d . . .
N5 N 0.2233(4) 0.1670(3) 0.1431(2) 0.0434(8) Uani 1 1 d . . .
H5A H 0.2421 0.1005 0.1152 0.052 Uiso 1 1 calc R . .
H5B H 0.1495 0.1937 0.1241 0.052 Uiso 1 1 calc R . .
N6 N 0.5870(4) 0.0183(3) 0.09559(19) 0.0397(7) Uani 1 1 d . . .
H6 H 0.6113 0.0379 0.0483 0.048 Uiso 1 1 calc R . .
N7 N 0.3671(6) 0.0917(5) 0.4991(3) 0.0663(12) Uani 1 1 d . . .
N8 N 0.8175(4) 0.5963(4) 0.4314(2) 0.0495(9) Uani 1 1 d . . .
N9 N 0.0780(5) 0.8610(4) 1.0030(2) 0.0505(9) Uani 1 1 d . . .
C1 C 0.3383(6) 0.5026(5) 0.3790(3) 0.0533(11) Uani 1 1 d . . .
H1 H 0.4076 0.5471 0.4263 0.064 Uiso 1 1 calc R . .
C2 C 0.2077(6) 0.5401(5) 0.3641(3) 0.0542(11) Uani 1 1 d . . .
H2 H 0.1850 0.6040 0.4015 0.065 Uiso 1 1 calc R . .
C3 C 0.1137(5) 0.4794(4) 0.2921(4) 0.0537(11) Uani 1 1 d . . .
H3 H 0.0277 0.5055 0.2777 0.064 Uiso 1 1 calc R . .
C4 C 0.1445(4) 0.3788(4) 0.2397(2) 0.0429(9) Uani 1 1 d . . .
H4 H 0.0794 0.3363 0.1907 0.051 Uiso 1 1 calc R . .
C5 C 0.2738(4) 0.3431(3) 0.2620(2) 0.0322(7) Uani 1 1 d . . .
C6 C 0.3074(4) 0.2278(3) 0.2145(2) 0.0318(7) Uani 1 1 d . . .
C7 C 0.3862(4) -0.0338(4) 0.2165(2) 0.0381(8) Uani 1 1 d . . .
C8 C 0.4364(5) -0.1350(4) 0.1677(2) 0.0388(8) Uani 1 1 d . . .
C9 C 0.3796(11) -0.2616(7) 0.1792(6) 0.103(3) Uani 1 1 d . . .
H9 H 0.3192 -0.2794 0.2222 0.123 Uiso 1 1 calc R . .
C10 C 0.4124(5) -0.3617(4) 0.1269(3) 0.0496(10) Uani 1 1 d . . .
H10 H 0.3769 -0.4466 0.1343 0.060 Uiso 1 1 calc R . .
C11 C 0.5004(5) -0.3288(5) 0.0631(3) 0.0511(10) Uani 1 1 d . . .
H11 H 0.5226 -0.3953 0.0278 0.061 Uiso 1 1 calc R . .
C12 C 0.5559(5) -0.2099(4) 0.0482(3) 0.0487(9) Uani 1 1 d . . .
H12 H 0.6107 -0.1951 0.0027 0.058 Uiso 1 1 calc R . .
C13 C 0.5291(5) -0.1064(4) 0.1037(3) 0.0420(8) Uani 1 1 d . . .
C14 C 0.6061(4) 0.1163(3) 0.1687(2) 0.0318(7) Uani 1 1 d . . .
H14 H 0.6267 0.2000 0.1513 0.038 Uiso 1 1 calc R . .
C15 C 0.7398(4) 0.1232(3) 0.2342(2) 0.0319(7) Uani 1 1 d . . .
C16 C 0.8414(5) 0.0526(4) 0.2194(3) 0.0423(8) Uani 1 1 d . . .
H16 H 0.8312 -0.0022 0.1680 0.051 Uiso 1 1 calc R . .
C17 C 0.9619(5) 0.0634(5) 0.2823(3) 0.0508(10) Uani 1 1 d . . .
H17 H 1.0295 0.0136 0.2739 0.061 Uiso 1 1 calc R . .
C18 C 0.9768(5) 0.1474(4) 0.3549(3) 0.0459(9) Uani 1 1 d . . .
H18 H 1.0564 0.1573 0.3968 0.055 Uiso 1 1 calc R . .
C19 C 0.8723(5) 0.2195(4) 0.3668(3) 0.0404(8) Uani 1 1 d . . .
H19 H 0.8838 0.2769 0.4172 0.049 Uiso 1 1 calc R . .
C20 C 0.4251(5) 0.1594(5) 0.4456(3) 0.0460(9) Uani 1 1 d . . .
H20 H 0.3745 0.1341 0.3914 0.055 Uiso 1 1 calc R . .
C21 C 0.4261(10) 0.1383(7) 0.5936(3) 0.087(2) Uani 1 1 d . . .
H21A H 0.5376 0.1649 0.6012 0.130 Uiso 1 1 calc R . .
H21B H 0.3876 0.0690 0.6228 0.130 Uiso 1 1 calc R . .
H21C H 0.3896 0.2098 0.6155 0.130 Uiso 1 1 calc R . .
C22 C 0.2245(7) -0.0145(7) 0.4821(4) 0.0797(18) Uani 1 1 d . . .
H22A H 0.1371 0.0191 0.4834 0.120 Uiso 1 1 calc R . .
H22B H 0.2216 -0.0670 0.5238 0.120 Uiso 1 1 calc R . .
H22C H 0.2203 -0.0657 0.4278 0.120 Uiso 1 1 calc R . .
H2A H 0.798(19) 0.543(16) 0.244(10) 0.28(8) Uiso 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'
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'
H H 0.0000 0.0000 '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
N2 Cd1 O3 95.14(11) . .
N2 Cd1 O4 161.32(14) . .
O3 Cd1 O4 95.02(15) . .
N2 Cd1 O2 84.03(15) . .
O3 Cd1 O2 176.49(14) . .
O4 Cd1 O2 84.88(19) . .
N2 Cd1 N1 68.82(11) . .
O3 Cd1 N1 94.01(12) . .
O4 Cd1 N1 125.93(12) . .
O2 Cd1 N1 88.88(16) . .
N2 Cd1 N4 81.47(10) . .
O3 Cd1 N4 88.57(11) . .
O4 Cd1 N4 83.16(12) . .
O2 Cd1 N4 87.94(15) . .
N1 Cd1 N4 150.30(11) . .
Cd1 O2 H2A 113(7) . .
C20 O3 Cd1 115.7(3) . .
N8 O4 Cd1 102.8(3) . .
C1 N1 C5 118.4(3) . .
C1 N1 Cd1 125.6(3) . .
C5 N1 Cd1 115.7(2) . .
C6 N2 N3 114.5(3) . .
C6 N2 Cd1 118.8(2) . .
N3 N2 Cd1 122.1(2) . .
C7 N3 N2 120.8(3) . .
C7 N3 C14 119.1(3) . .
N2 N3 C14 115.8(3) . .
C19 N4 C15 118.2(3) . .
C19 N4 Cd1 114.0(2) . .
C15 N4 Cd1 127.7(2) . .
C6 N5 H5A 120.0 . .
C6 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
C13 N6 C14 117.5(3) . .
C13 N6 H6 121.2 . .
C14 N6 H6 121.2 . .
C20 N7 C22 124.8(5) . .
C20 N7 C21 120.5(5) . .
C22 N7 C21 113.4(5) . .
O6 N8 O5 122.0(6) . .
O6 N8 O4 119.1(5) . .
O5 N8 O4 118.8(5) . .
O8 N9 O7 118.0(5) . .
O8 N9 O9 123.0(5) . .
O7 N9 O9 118.8(4) . .
N1 C1 C2 124.2(4) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C3 C2 C1 116.8(4) . .
C3 C2 H2 121.6 . .
C1 C2 H2 121.6 . .
C2 C3 C4 120.7(4) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 118.5(4) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
N1 C5 C4 121.3(3) . .
N1 C5 C6 116.3(3) . .
C4 C5 C6 122.3(3) . .
N2 C6 N5 125.8(3) . .
N2 C6 C5 114.8(3) . .
N5 C6 C5 119.4(3) . .
O1 C7 N3 121.6(4) . .
O1 C7 C8 123.3(4) . .
N3 C7 C8 115.0(3) . .
C9 C8 C13 120.4(5) . .
C9 C8 C7 119.7(5) . .
C13 C8 C7 119.5(4) . .
C10 C9 C8 120.5(7) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C11 C10 C9 116.8(5) . .
C11 C10 H10 121.6 . .
C9 C10 H10 121.6 . .
C12 C11 C10 125.5(5) . .
C12 C11 H11 117.3 . .
C10 C11 H11 117.3 . .
C11 C12 C13 118.1(4) . .
C11 C12 H12 121.0 . .
C13 C12 H12 121.0 . .
N6 C13 C8 119.2(3) . .
N6 C13 C12 122.2(4) . .
C8 C13 C12 118.6(4) . .
N6 C14 N3 106.5(3) . .
N6 C14 C15 113.7(3) . .
N3 C14 C15 111.3(3) . .
N6 C14 H14 108.4 . .
N3 C14 H14 108.4 . .
C15 C14 H14 108.4 . .
C16 C15 N4 121.4(3) . .
C16 C15 C14 122.5(3) . .
N4 C15 C14 116.1(3) . .
C15 C16 C17 119.7(4) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C18 C17 C16 118.6(4) . .
C18 C17 H17 120.7 . .
C16 C17 H17 120.7 . .
C17 C18 C19 119.8(4) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
N4 C19 C18 122.3(4) . .
N4 C19 H19 118.9 . .
C18 C19 H19 118.9 . .
O3 C20 N7 126.7(4) . .
O3 C20 H20 116.7 . .
N7 C20 H20 116.7 . .
N7 C21 H21A 109.5 . .
N7 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N7 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N7 C22 H22A 109.5 . .
N7 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N7 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.300(3) .
Cd1 O3 2.322(3) .
Cd1 O4 2.344(4) .
Cd1 O2 2.352(4) .
Cd1 N1 2.361(3) .
Cd1 N4 2.385(3) .
O1 C7 1.267(5) .
O2 H2A 1.29(17) .
O3 C20 1.247(5) .
O4 N8 1.243(5) .
O5 N8 1.227(7) .
O6 N8 1.174(6) .
O7 N9 1.253(5) .
O8 N9 1.225(6) .
O9 N9 1.253(6) .
N1 C1 1.327(5) .
N1 C5 1.337(5) .
N2 C6 1.308(5) .
N2 N3 1.413(4) .
N3 C7 1.378(5) .
N3 C14 1.480(4) .
N4 C19 1.341(5) .
N4 C15 1.372(4) .
N5 C6 1.313(5) .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
N6 C13 1.356(5) .
N6 C14 1.434(4) .
N6 H6 0.8600 .
N7 C20 1.283(6) .
N7 C22 1.450(8) .
N7 C21 1.550(7) .
C1 C2 1.374(6) .
C1 H1 0.9300 .
C2 C3 1.356(7) .
C2 H2 0.9300 .
C3 C4 1.386(6) .
C3 H3 0.9300 .
C4 C5 1.377(5) .
C4 H4 0.9300 .
C5 C6 1.490(5) .
C7 C8 1.454(5) .
C8 C9 1.391(8) .
C8 C13 1.402(6) .
C9 C10 1.390(9) .
C9 H9 0.9300 .
C10 C11 1.384(7) .
C10 H10 0.9300 .
C11 C12 1.333(6) .
C11 H11 0.9300 .
C12 C13 1.420(6) .
C12 H12 0.9300 .
C14 C15 1.536(5) .
C14 H14 0.9800 .
C15 C16 1.366(5) .
C16 C17 1.413(6) .
C16 H16 0.9300 .
C17 C18 1.349(7) .
C17 H17 0.9300 .
C18 C19 1.396(6) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
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
N2 Cd1 O3 C20 -6.9(3) . . . .
O4 Cd1 O3 C20 -171.2(3) . . . .
O2 Cd1 O3 C20 -83(2) . . . .
N1 Cd1 O3 C20 62.2(3) . . . .
N4 Cd1 O3 C20 -88.2(3) . . . .
N2 Cd1 O4 N8 135.8(4) . . . .
O3 Cd1 O4 N8 -101.5(4) . . . .
O2 Cd1 O4 N8 82.0(4) . . . .
N1 Cd1 O4 N8 -2.9(4) . . . .
N4 Cd1 O4 N8 170.6(4) . . . .
N2 Cd1 N1 C1 169.7(4) . . . .
O3 Cd1 N1 C1 75.8(4) . . . .
O4 Cd1 N1 C1 -23.4(5) . . . .
O2 Cd1 N1 C1 -106.2(4) . . . .
N4 Cd1 N1 C1 169.9(3) . . . .
N2 Cd1 N1 C5 -17.4(3) . . . .
O3 Cd1 N1 C5 -111.3(3) . . . .
O4 Cd1 N1 C5 149.5(3) . . . .
O2 Cd1 N1 C5 66.7(3) . . . .
N4 Cd1 N1 C5 -17.2(4) . . . .
O3 Cd1 N2 C6 113.7(3) . . . .
O4 Cd1 N2 C6 -123.6(5) . . . .
O2 Cd1 N2 C6 -69.7(3) . . . .
N1 Cd1 N2 C6 21.4(3) . . . .
N4 Cd1 N2 C6 -158.5(3) . . . .
O3 Cd1 N2 N3 -91.7(3) . . . .
O4 Cd1 N2 N3 31.0(6) . . . .
O2 Cd1 N2 N3 84.8(3) . . . .
N1 Cd1 N2 N3 176.0(3) . . . .
N4 Cd1 N2 N3 -4.0(3) . . . .
C6 N2 N3 C7 -91.2(4) . . . .
Cd1 N2 N3 C7 113.2(3) . . . .
C6 N2 N3 C14 112.2(3) . . . .
Cd1 N2 N3 C14 -43.3(4) . . . .
N2 Cd1 N4 C19 -156.0(3) . . . .
O3 Cd1 N4 C19 -60.6(3) . . . .
O4 Cd1 N4 C19 34.7(3) . . . .
O2 Cd1 N4 C19 119.7(3) . . . .
N1 Cd1 N4 C19 -156.1(3) . . . .
N2 Cd1 N4 C15 26.9(3) . . . .
O3 Cd1 N4 C15 122.3(3) . . . .
O4 Cd1 N4 C15 -142.5(3) . . . .
O2 Cd1 N4 C15 -57.4(3) . . . .
N1 Cd1 N4 C15 26.7(4) . . . .
Cd1 O4 N8 O6 13.0(6) . . . .
Cd1 O4 N8 O5 -163.2(5) . . . .
C5 N1 C1 C2 0.5(8) . . . .
Cd1 N1 C1 C2 173.2(4) . . . .
N1 C1 C2 C3 -4.1(8) . . . .
C1 C2 C3 C4 4.1(8) . . . .
C2 C3 C4 C5 -0.8(7) . . . .
C1 N1 C5 C4 3.2(6) . . . .
Cd1 N1 C5 C4 -170.3(3) . . . .
C1 N1 C5 C6 -173.6(4) . . . .
Cd1 N1 C5 C6 13.0(4) . . . .
C3 C4 C5 N1 -3.0(6) . . . .
C3 C4 C5 C6 173.5(4) . . . .
N3 N2 C6 N5 1.1(5) . . . .
Cd1 N2 C6 N5 157.5(3) . . . .
N3 N2 C6 C5 -178.8(3) . . . .
Cd1 N2 C6 C5 -22.4(4) . . . .
N1 C5 C6 N2 5.5(5) . . . .
C4 C5 C6 N2 -171.2(4) . . . .
N1 C5 C6 N5 -174.4(4) . . . .
C4 C5 C6 N5 9.0(6) . . . .
N2 N3 C7 O1 6.3(5) . . . .
C14 N3 C7 O1 162.1(4) . . . .
N2 N3 C7 C8 -177.2(3) . . . .
C14 N3 C7 C8 -21.4(5) . . . .
O1 C7 C8 C9 -6.9(7) . . . .
N3 C7 C8 C9 176.6(6) . . . .
O1 C7 C8 C13 166.6(4) . . . .
N3 C7 C8 C13 -9.8(5) . . . .
C13 C8 C9 C10 -0.7(11) . . . .
C7 C8 C9 C10 172.8(6) . . . .
C8 C9 C10 C11 -1.2(11) . . . .
C9 C10 C11 C12 0.1(9) . . . .
C10 C11 C12 C13 2.7(7) . . . .
C14 N6 C13 C8 24.9(5) . . . .
C14 N6 C13 C12 -156.7(4) . . . .
C9 C8 C13 N6 -177.9(6) . . . .
C7 C8 C13 N6 8.5(6) . . . .
C9 C8 C13 C12 3.6(7) . . . .
C7 C8 C13 C12 -169.9(4) . . . .
C11 C12 C13 N6 177.1(4) . . . .
C11 C12 C13 C8 -4.5(6) . . . .
C13 N6 C14 N3 -51.5(4) . . . .
C13 N6 C14 C15 71.5(4) . . . .
C7 N3 C14 N6 50.4(4) . . . .
N2 N3 C14 N6 -152.6(3) . . . .
C7 N3 C14 C15 -74.0(4) . . . .
N2 N3 C14 C15 83.0(4) . . . .
C19 N4 C15 C16 -1.7(5) . . . .
Cd1 N4 C15 C16 175.3(3) . . . .
C19 N4 C15 C14 -179.1(3) . . . .
Cd1 N4 C15 C14 -2.1(4) . . . .
N6 C14 C15 C16 7.3(5) . . . .
N3 C14 C15 C16 127.5(4) . . . .
N6 C14 C15 N4 -175.3(3) . . . .
N3 C14 C15 N4 -55.0(4) . . . .
N4 C15 C16 C17 2.7(6) . . . .
C14 C15 C16 C17 -180.0(4) . . . .
C15 C16 C17 C18 -2.4(7) . . . .
C16 C17 C18 C19 1.2(7) . . . .
C15 N4 C19 C18 0.4(6) . . . .
Cd1 N4 C19 C18 -177.1(3) . . . .
C17 C18 C19 N4 -0.2(7) . . . .
Cd1 O3 C20 N7 -179.0(4) . . . .
C22 N7 C20 O3 175.8(5) . . . .
C21 N7 C20 O3 10.0(8) . . . .
