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#$Date: 2021-05-17 11:51:31 +0300 (Mon, 17 May 2021) $
#$Revision: 265274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/26/1562601.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_1562601
loop_
_publ_author_name
'Chen, Hong-Xia'
'Ma, Yong'
'Zhou, Feng'
'Wu, Bing'
'Xu, Qing-Feng'
'Lu, Jian-Mei'
'Ge, Jian-Feng'
_publ_section_title
;
 Synthesis, structures of four coordination compounds constructed from
 o-methacrylamidobenzoic acid and their relationship between structure and
 solid state luminescence
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               7
_journal_paper_doi               10.1016/j.jssc.2013.03.055
_journal_volume                  203
_journal_year                    2013
_chemical_formula_moiety         'C44 H48 Cd2 N4 O16'
_chemical_formula_sum            'C44 H48 Cd2 N4 O16'
_chemical_formula_weight         1113.66
_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_Hall  '-P 1'
_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                80.705(6)
_cell_angle_beta                 87.854(5)
_cell_angle_gamma                72.433(6)
_cell_formula_units_Z            1
_cell_length_a                   8.9842(5)
_cell_length_b                   10.1349(8)
_cell_length_c                   13.8013(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1182.24(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14531
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.7931
_exptl_absorpt_correction_T_min  0.7334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4829
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0272P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                3992
_reflns_number_total             4829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-203-1.cif
_cod_data_source_block           2
_cod_original_cell_volume        1182.25(14)
_cod_database_code               1562601
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 0.87397(2) 0.033661(18) 0.116404(14) 0.03995(8) Uani 1 1 d . . .
O4 O 0.7785(3) -0.1035(2) 0.22720(16) 0.0644(6) Uani 1 1 d . . .
O5 O 0.7989(3) 0.0735(2) 0.29197(15) 0.0657(6) Uani 1 1 d . . .
O6 O 0.7776(3) 0.0728(3) 0.64629(17) 0.0986(9) Uani 1 1 d . . .
O7 O 0.6913(2) 0.01860(19) 0.00198(14) 0.0455(5) Uani 1 1 d . . .
H7A H 0.6718 -0.0611 0.0160 0.059(9) Uiso 1 1 d R . .
H7B H 0.6046 0.0854 0.0036 0.073(11) Uiso 1 1 d R . .
O8 O 1.1157(2) 0.0157(2) 0.16916(15) 0.0592(5) Uani 1 1 d . . .
H8A H 1.1358 -0.0349 0.2290 0.089 Uiso 1 1 d R . .
H8B H 1.1901 -0.0262 0.1297 0.089 Uiso 1 1 d R . .
O1 O 0.9794(2) 0.15248(17) -0.03246(14) 0.0490(5) Uani 1 1 d . . .
O2 O 0.7953(2) 0.26781(17) 0.05705(14) 0.0470(5) Uani 1 1 d . . .
O3 O 0.5939(2) 0.77629(18) 0.01955(15) 0.0528(5) Uani 1 1 d . . .
C1 C 0.8888(3) 0.2668(3) -0.0140(2) 0.0376(6) Uani 1 1 d . . .
C2 C 0.8938(3) 0.4013(2) -0.07599(19) 0.0355(6) Uani 1 1 d . . .
C3 C 0.9953(3) 0.3927(3) -0.1545(2) 0.0492(7) Uani 1 1 d . . .
H3 H 1.0550 0.3051 -0.1674 0.059 Uiso 1 1 calc R . .
C4 C 1.0097(4) 0.5111(3) -0.2139(2) 0.0590(8) Uani 1 1 d . . .
H4 H 1.0777 0.5033 -0.2666 0.071 Uiso 1 1 calc R . .
C5 C 0.9228(4) 0.6406(3) -0.1946(2) 0.0596(8) Uani 1 1 d . . .
H5 H 0.9327 0.7209 -0.2342 0.072 Uiso 1 1 calc R . .
C6 C 0.8214(4) 0.6528(3) -0.1175(2) 0.0516(8) Uani 1 1 d . . .
H6 H 0.7627 0.7413 -0.1056 0.062 Uiso 1 1 calc R . .
C7 C 0.8053(3) 0.5345(2) -0.05688(19) 0.0373(6) Uani 1 1 d . . .
C8 C 0.6124(3) 0.6536(3) 0.0605(2) 0.0402(6) Uani 1 1 d . . .
C9 C 0.5322(3) 0.6206(3) 0.1538(2) 0.0512(7) Uani 1 1 d . . .
C11 C 0.5345(4) 0.4742(4) 0.1921(3) 0.0746(10) Uani 1 1 d . . .
H11A H 0.5043 0.4337 0.1407 0.112 Uiso 1 1 calc R . .
H11B H 0.4628 0.4742 0.2455 0.112 Uiso 1 1 calc R . .
H11C H 0.6379 0.4201 0.2150 0.112 Uiso 1 1 calc R . .
C10 C 0.4639(5) 0.7266(4) 0.2013(3) 0.0846(12) Uani 1 1 d . . .
H10A H 0.4152 0.7106 0.2608 0.102 Uiso 1 1 calc R . .
H10B H 0.4647 0.8169 0.1751 0.102 Uiso 1 1 calc R . .
C12 C 0.7687(4) -0.0405(3) 0.3003(2) 0.0511(7) Uani 1 1 d . . .
C13 C 0.7217(3) -0.1092(3) 0.3962(2) 0.0529(8) Uani 1 1 d . . .
C14 C 0.6769(4) -0.2280(4) 0.3967(3) 0.0736(10) Uani 1 1 d . . .
H14 H 0.6776 -0.2625 0.3381 0.088 Uiso 1 1 calc R . .
C15 C 0.6310(5) -0.2971(5) 0.4814(3) 0.0967(14) Uani 1 1 d . . .
H15 H 0.6009 -0.3770 0.4802 0.116 Uiso 1 1 calc R . .
C16 C 0.6305(5) -0.2459(5) 0.5671(3) 0.1021(15) Uani 1 1 d . . .
H16 H 0.5985 -0.2912 0.6244 0.123 Uiso 1 1 calc R . .
C17 C 0.6761(5) -0.1296(5) 0.5707(3) 0.0841(12) Uani 1 1 d . . .
H17 H 0.6754 -0.0973 0.6301 0.101 Uiso 1 1 calc R . .
C18 C 0.7238(4) -0.0592(4) 0.4854(2) 0.0606(8) Uani 1 1 d . . .
C19 C 0.7965(4) 0.1203(4) 0.5606(2) 0.0686(10) Uani 1 1 d . . .
C20 C 0.8456(4) 0.2482(5) 0.5355(3) 0.0805(10) Uani 1 1 d U . .
C21 C 0.8744(5) 0.3108(5) 0.6083(3) 0.1045(14) Uani 1 1 d U . .
H21A H 0.9091 0.3893 0.5938 0.125 Uiso 1 1 calc R . .
H21B H 0.8595 0.2756 0.6733 0.125 Uiso 1 1 calc R . .
C22 C 0.8679(7) 0.3014(6) 0.4346(3) 0.1328(18) Uani 1 1 d U . .
H22A H 0.9262 0.2254 0.4019 0.199 Uiso 1 1 calc R . .
H22B H 0.9244 0.3686 0.4320 0.199 Uiso 1 1 calc R . .
H22C H 0.7682 0.3456 0.4027 0.199 Uiso 1 1 calc R . .
N1 N 0.7054(3) 0.5418(2) 0.02450(16) 0.0417(5) Uani 1 1 d . . .
H1 H 0.7037 0.4620 0.0563 0.050 Uiso 1 1 calc R . .
N2 N 0.7717(3) 0.0607(3) 0.48449(19) 0.0612(7) Uani 1 1 d . . .
H2 H 0.7874 0.1020 0.4273 0.065(10) Uiso 1 1 calc R . .
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
O4 Cd1 O8 106.96(8) . .
O4 Cd1 O2 133.77(8) . .
O8 Cd1 O2 98.37(7) . .
O4 Cd1 O7 87.76(7) . .
O8 Cd1 O7 154.37(7) . .
O2 Cd1 O7 85.18(7) . .
O4 Cd1 O1 94.70(7) . 2_755
O8 Cd1 O1 81.44(7) . 2_755
O2 Cd1 O1 127.40(7) . 2_755
O7 Cd1 O1 76.43(7) . 2_755
O4 Cd1 O1 167.79(7) . .
O8 Cd1 O1 78.43(7) . .
O2 Cd1 O1 53.97(6) . .
O7 Cd1 O1 83.46(6) . .
O1 Cd1 O1 75.02(6) 2_755 .
O4 Cd1 O5 53.95(7) . .
O8 Cd1 O5 83.21(7) . .
O2 Cd1 O5 92.83(7) . .
O7 Cd1 O5 122.12(7) . .
O1 Cd1 O5 138.52(7) 2_755 .
O1 Cd1 O5 138.25(6) . .
C12 O4 Cd1 100.17(19) . .
C12 O5 Cd1 85.07(17) . .
Cd1 O7 H7A 110.2 . .
Cd1 O7 H7B 110.2 . .
H7A O7 H7B 108.6 . .
Cd1 O8 H8A 111.2 . .
Cd1 O8 H8B 112.0 . .
H8A O8 H8B 107.0 . .
C1 O1 Cd1 162.86(18) . 2_755
C1 O1 Cd1 87.71(16) . .
Cd1 O1 Cd1 104.98(6) 2_755 .
C1 O2 Cd1 98.26(15) . .
O1 C1 O2 119.9(2) . .
O1 C1 C2 119.5(2) . .
O2 C1 C2 120.5(2) . .
C3 C2 C7 118.6(2) . .
C3 C2 C1 117.7(2) . .
C7 C2 C1 123.7(2) . .
C4 C3 C2 121.5(3) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C5 C4 C3 119.4(3) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C6 C5 C4 120.6(3) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 120.8(3) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C6 C7 C2 119.1(2) . .
C6 C7 N1 122.8(2) . .
C2 C7 N1 118.1(2) . .
O3 C8 N1 122.8(3) . .
O3 C8 C9 121.9(2) . .
N1 C8 C9 115.3(2) . .
C10 C9 C11 122.3(3) . .
C10 C9 C8 116.9(3) . .
C11 C9 C8 120.7(3) . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C10 H10A 120.0 . .
C9 C10 H10B 120.0 . .
H10A C10 H10B 120.0 . .
O5 C12 O4 120.6(3) . .
O5 C12 C13 122.2(3) . .
O4 C12 C13 117.2(3) . .
C14 C13 C18 118.8(3) . .
C14 C13 C12 118.2(3) . .
C18 C13 C12 123.0(3) . .
C13 C14 C15 122.0(4) . .
C13 C14 H14 119.0 . .
C15 C14 H14 119.0 . .
C16 C15 C14 118.7(4) . .
C16 C15 H15 120.7 . .
C14 C15 H15 120.7 . .
C15 C16 C17 121.6(4) . .
C15 C16 H16 119.2 . .
C17 C16 H16 119.2 . .
C16 C17 C18 120.3(4) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C17 C18 N2 122.9(3) . .
C17 C18 C13 118.7(3) . .
N2 C18 C13 118.4(3) . .
O6 C19 N2 122.4(4) . .
O6 C19 C20 121.2(3) . .
N2 C19 C20 116.4(3) . .
C21 C20 C22 120.7(4) . .
C21 C20 C19 119.0(4) . .
C22 C20 C19 120.3(3) . .
C20 C21 H21A 120.0 . .
C20 C21 H21B 120.0 . .
H21A C21 H21B 120.0 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C8 N1 C7 130.4(2) . .
C8 N1 H1 114.8 . .
C7 N1 H1 114.8 . .
C19 N2 C18 129.2(3) . .
C19 N2 H2 115.4 . .
C18 N2 H2 115.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.223(2) .
Cd1 O8 2.262(2) .
Cd1 O2 2.2815(17) .
Cd1 O7 2.3737(18) .
Cd1 O1 2.3933(18) 2_755
Cd1 O1 2.5124(19) .
Cd1 O5 2.553(2) .
O4 C12 1.265(3) .
O5 C12 1.252(3) .
O6 C19 1.229(4) .
O7 H7A 0.8672 .
O7 H7B 0.8667 .
O8 H8A 0.8924 .
O8 H8B 0.8942 .
O1 C1 1.257(3) .
O1 Cd1 2.3933(18) 2_755
O2 C1 1.267(3) .
O3 C8 1.244(3) .
C1 C2 1.499(3) .
C2 C3 1.387(4) .
C2 C7 1.405(3) .
C3 C4 1.376(4) .
C3 H3 0.9300 .
C4 C5 1.372(4) .
C4 H4 0.9300 .
C5 C6 1.372(4) .
C5 H5 0.9300 .
C6 C7 1.389(4) .
C6 H6 0.9300 .
C7 N1 1.408(3) .
C8 N1 1.345(3) .
C8 C9 1.492(4) .
C9 C10 1.327(4) .
C9 C11 1.487(4) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C10 H10A 0.9300 .
C10 H10B 0.9300 .
C12 C13 1.501(4) .
C13 C14 1.379(4) .
C13 C18 1.408(4) .
C14 C15 1.379(5) .
C14 H14 0.9300 .
C15 C16 1.365(6) .
C15 H15 0.9300 .
C16 C17 1.368(6) .
C16 H16 0.9300 .
C17 C18 1.397(5) .
C17 H17 0.9300 .
C18 N2 1.404(4) .
C19 N2 1.349(4) .
C19 C20 1.478(5) .
C20 C21 1.344(5) .
C20 C22 1.439(5) .
C21 H21A 0.9300 .
C21 H21B 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
N1 H1 0.8600 .
N2 H2 0.8600 .
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
O7 H7A O3 0.87 1.97 2.818(2) 166.0 1_545
O7 H7B O3 0.87 1.91 2.760(3) 167.7 2_665
O8 H8A O6 0.89 1.85 2.671(3) 152.2 2_756
O8 H8B O7 0.89 2.07 2.881(3) 149.6 2_755
N1 H1 O2 0.86 1.89 2.615(3) 141.1 .
N2 H2 O5 0.86 1.93 2.645(3) 139.7 .
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
O8 Cd1 O4 C12 65.4(2) . . . .
O2 Cd1 O4 C12 -54.8(2) . . . .
O7 Cd1 O4 C12 -135.97(19) . . . .
O1 Cd1 O4 C12 147.84(19) 2_755 . . .
O1 Cd1 O4 C12 -179.9(3) . . . .
O5 Cd1 O4 C12 -2.60(17) . . . .
O4 Cd1 O5 C12 2.60(17) . . . .
O8 Cd1 O5 C12 -114.15(18) . . . .
O2 Cd1 O5 C12 147.75(18) . . . .
O7 Cd1 O5 C12 61.7(2) . . . .
O1 Cd1 O5 C12 -45.3(2) 2_755 . . .
O1 Cd1 O5 C12 -178.25(16) . . . .
O4 Cd1 O1 C1 134.9(3) . . . .
O8 Cd1 O1 C1 -107.56(15) . . . .
O2 Cd1 O1 C1 1.88(14) . . . .
O7 Cd1 O1 C1 90.66(15) . . . .
O1 Cd1 O1 C1 168.32(19) 2_755 . . .
O5 Cd1 O1 C1 -41.81(19) . . . .
O4 Cd1 O1 Cd1 -33.4(4) . . . 2_755
O8 Cd1 O1 Cd1 84.12(8) . . . 2_755
O2 Cd1 O1 Cd1 -166.45(11) . . . 2_755
O7 Cd1 O1 Cd1 -77.66(7) . . . 2_755
O1 Cd1 O1 Cd1 0.0 2_755 . . 2_755
O5 Cd1 O1 Cd1 149.87(9) . . . 2_755
O4 Cd1 O2 C1 -169.53(15) . . . .
O8 Cd1 O2 C1 67.16(16) . . . .
O7 Cd1 O2 C1 -87.29(16) . . . .
O1 Cd1 O2 C1 -18.44(18) 2_755 . . .
O1 Cd1 O2 C1 -1.88(14) . . . .
O5 Cd1 O2 C1 150.70(16) . . . .
Cd1 O1 C1 O2 135.3(5) 2_755 . . .
Cd1 O1 C1 O2 -3.2(2) . . . .
Cd1 O1 C1 C2 -45.4(7) 2_755 . . .
Cd1 O1 C1 C2 176.1(2) . . . .
Cd1 O2 C1 O1 3.5(3) . . . .
Cd1 O2 C1 C2 -175.79(19) . . . .
O1 C1 C2 C3 2.6(4) . . . .
O2 C1 C2 C3 -178.1(2) . . . .
O1 C1 C2 C7 -175.3(2) . . . .
O2 C1 C2 C7 4.0(4) . . . .
C7 C2 C3 C4 -0.6(4) . . . .
C1 C2 C3 C4 -178.6(3) . . . .
C2 C3 C4 C5 0.6(5) . . . .
C3 C4 C5 C6 -0.5(5) . . . .
C4 C5 C6 C7 0.5(5) . . . .
C5 C6 C7 C2 -0.5(4) . . . .
C5 C6 C7 N1 178.5(3) . . . .
C3 C2 C7 C6 0.5(4) . . . .
C1 C2 C7 C6 178.4(2) . . . .
C3 C2 C7 N1 -178.5(2) . . . .
C1 C2 C7 N1 -0.6(4) . . . .
O3 C8 C9 C10 -12.4(4) . . . .
N1 C8 C9 C10 167.5(3) . . . .
O3 C8 C9 C11 169.5(3) . . . .
N1 C8 C9 C11 -10.5(4) . . . .
Cd1 O5 C12 O4 -4.3(3) . . . .
Cd1 O5 C12 C13 175.0(3) . . . .
Cd1 O4 C12 O5 5.0(3) . . . .
Cd1 O4 C12 C13 -174.3(2) . . . .
O5 C12 C13 C14 174.2(3) . . . .
O4 C12 C13 C14 -6.5(4) . . . .
O5 C12 C13 C18 -6.9(5) . . . .
O4 C12 C13 C18 172.4(3) . . . .
C18 C13 C14 C15 1.4(5) . . . .
C12 C13 C14 C15 -179.6(3) . . . .
C13 C14 C15 C16 -0.1(6) . . . .
C14 C15 C16 C17 -0.8(7) . . . .
C15 C16 C17 C18 0.4(7) . . . .
C16 C17 C18 N2 179.9(4) . . . .
C16 C17 C18 C13 0.9(6) . . . .
C14 C13 C18 C17 -1.8(5) . . . .
C12 C13 C18 C17 179.3(3) . . . .
C14 C13 C18 N2 179.1(3) . . . .
C12 C13 C18 N2 0.2(5) . . . .
O6 C19 C20 C21 2.0(6) . . . .
N2 C19 C20 C21 -179.0(4) . . . .
O6 C19 C20 C22 179.6(4) . . . .
N2 C19 C20 C22 -1.4(6) . . . .
O3 C8 N1 C7 4.7(4) . . . .
C9 C8 N1 C7 -175.2(3) . . . .
C6 C7 N1 C8 -0.9(4) . . . .
C2 C7 N1 C8 178.0(3) . . . .
O6 C19 N2 C18 -0.5(6) . . . .
C20 C19 N2 C18 -179.5(3) . . . .
C17 C18 N2 C19 7.5(5) . . . .
C13 C18 N2 C19 -173.5(3) . . . .
