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#$Date: 2023-03-01 12:09:25 +0200 (Wed, 01 Mar 2023) $
#$Revision: 281211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/67/8106797.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_8106797
loop_
_publ_author_name
'Hai-Xia, Wu'
'Hai-Yan, Zhang'
'Ling-Yun, Xin'
_publ_section_title
;
 Crystal structure of
 diaquabis(bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate-κ 4O,
 O′:/O′′,O′′′)bis-(2,2′-bipyridine-κ
 2N, N′)dicadmium(II) hydrate
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              101
_journal_page_last               103
_journal_paper_doi               10.1515/ncrs-2015-0051
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C19 H18 Cd N2 O5'
_chemical_formula_weight         466.75
_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
_cell_angle_alpha                108.5220(10)
_cell_angle_beta                 92.0640(10)
_cell_angle_gamma                111.4760(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6654(11)
_cell_length_b                   10.5458(12)
_cell_length_c                   10.7081(12)
_cell_measurement_reflns_used    6620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.42
_cell_volume                     948.62(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0172
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7197
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.8614
_exptl_absorpt_correction_T_min  0.6754
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0290P)²+0.3724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                3342
_reflns_number_total             3493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0051_Suppl.cif
_cod_data_source_block           head
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19 H18 Cd1 N2 O5'
_cod_database_code               8106797
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
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 0.093271(16) 0.721286(14) 0.205130(14) 0.03874(7) Uani 1 1 d . . .
O1 O 0.12498(16) 0.71843(16) -0.02243(15) 0.0453(3) Uani 1 1 d . . .
O2 O 0.32611(18) 0.79040(18) 0.12600(15) 0.0529(4) Uani 1 1 d . . .
O3 O 0.18017(18) 0.44179(16) -0.11358(16) 0.0509(4) Uani 1 1 d . . .
O4 O 0.07861(19) 0.41475(19) -0.31078(17) 0.0638(5) Uani 1 1 d . . .
O5W O 0.1485(2) 0.51191(18) 0.15671(17) 0.0542(4) Uani 1 1 d . . .
H1W H 0.1838 0.5004 0.0843 0.081 Uiso 1 1 d R . .
H2W H 0.0662 0.4376 0.1399 0.081 Uiso 1 1 d R . .
N1 N 0.03917(19) 0.92526(19) 0.23907(17) 0.0396(4) Uani 1 1 d . . .
N2 N 0.21629(19) 0.8953(2) 0.41867(17) 0.0433(4) Uani 1 1 d . . .
C1 C 0.2651(2) 0.7546(2) 0.0083(2) 0.0369(4) Uani 1 1 d . . .
C2 C 0.3615(2) 0.7599(2) -0.1010(2) 0.0376(4) Uani 1 1 d . . .
H2 H 0.3527 0.8310 -0.1380 0.045 Uiso 1 1 calc R . .
C3 C 0.3185(3) 0.6108(2) -0.2196(2) 0.0506(6) Uani 1 1 d . . .
H3 H 0.3006 0.6237 -0.3046 0.061 Uiso 1 1 calc R . .
C4 C 0.4733(3) 0.5881(3) -0.2075(4) 0.0995(14) Uani 1 1 d . . .
H4 H 0.4678 0.4890 -0.2512 0.119 Uiso 1 1 calc R . .
C5 C 0.5790(4) 0.7059(4) -0.2520(4) 0.0971(12) Uani 1 1 d . . .
H5 H 0.6140 0.6896 -0.3330 0.117 Uiso 1 1 calc R . .
C6 C 0.6123(3) 0.8284(3) -0.1633(3) 0.0742(8) Uani 1 1 d . . .
H6 H 0.6754 0.9178 -0.1668 0.089 Uiso 1 1 calc R . .
C7 C 0.5322(2) 0.8049(2) -0.0510(3) 0.0497(5) Uani 1 1 d . . .
H7 H 0.5747 0.8854 0.0351 0.060 Uiso 1 1 calc R . .
C8 C 0.5339(3) 0.6610(3) -0.0529(3) 0.0648(7) Uani 1 1 d . . .
H8A H 0.4649 0.6169 -0.0005 0.078 Uiso 1 1 calc R . .
H8B H 0.6342 0.6668 -0.0283 0.078 Uiso 1 1 calc R . .
C9 C 0.1846(2) 0.4814(2) -0.2117(2) 0.0459(5) Uani 1 1 d . . .
C10 C 0.3061(3) 0.8776(3) 0.5050(3) 0.0583(6) Uani 1 1 d . . .
H10 H 0.3172 0.7895 0.4820 0.070 Uiso 1 1 calc R . .
C11 C 0.3829(3) 0.9863(4) 0.6273(3) 0.0701(8) Uani 1 1 d . . .
H11 H 0.4448 0.9713 0.6847 0.084 Uiso 1 1 calc R . .
C12 C 0.3663(4) 1.1155(4) 0.6619(3) 0.0757(9) Uani 1 1 d . . .
H12 H 0.4175 1.1900 0.7428 0.091 Uiso 1 1 calc R . .
C13 C 0.2726(3) 1.1340(3) 0.5756(2) 0.0647(7) Uani 1 1 d . . .
H13 H 0.2586 1.2207 0.5986 0.078 Uiso 1 1 calc R . .
C14 C 0.1988(2) 1.0220(2) 0.4534(2) 0.0421(5) Uani 1 1 d . . .
C15 C 0.0999(2) 1.0382(2) 0.3556(2) 0.0396(4) Uani 1 1 d . . .
C16 C 0.0705(3) 1.1633(3) 0.3785(3) 0.0554(6) Uani 1 1 d . . .
H16 H 0.1097 1.2406 0.4598 0.067 Uiso 1 1 calc R . .
C17 C -0.0181(3) 1.1704(3) 0.2781(3) 0.0643(7) Uani 1 1 d . . .
H17 H -0.0370 1.2537 0.2915 0.077 Uiso 1 1 calc R . .
C18 C -0.0774(3) 1.0561(3) 0.1602(3) 0.0602(6) Uani 1 1 d . . .
H18 H -0.1365 1.0600 0.0922 0.072 Uiso 1 1 calc R . .
C19 C -0.0475(3) 0.9346(3) 0.1443(2) 0.0513(5) Uani 1 1 d . . .
H19 H -0.0891 0.8555 0.0645 0.062 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
N1 Cd1 O4 104.21(7) . 2_565
N1 Cd1 N2 70.48(6) . .
O4 Cd1 N2 88.03(6) 2_565 .
N1 Cd1 O5W 176.51(5) . .
O4 Cd1 O5W 78.19(7) 2_565 .
N2 Cd1 O5W 112.34(6) . .
N1 Cd1 O2 101.53(6) . .
O4 Cd1 O2 151.58(7) 2_565 .
N2 Cd1 O2 89.36(6) . .
O5W Cd1 O2 76.70(6) . .
N1 Cd1 O1 87.38(5) . .
O4 Cd1 O1 138.67(5) 2_565 .
N2 Cd1 O1 132.77(6) . .
O5W Cd1 O1 89.16(5) . .
O2 Cd1 O1 53.94(5) . .
N1 Cd1 O3 90.36(6) . 2_565
O4 Cd1 O3 53.23(6) 2_565 2_565
N2 Cd1 O3 131.65(6) . 2_565
O5W Cd1 O3 89.10(6) . 2_565
O2 Cd1 O3 138.70(5) . 2_565
O1 Cd1 O3 87.84(5) . 2_565
C1 O1 Cd1 89.77(12) . .
C1 O2 Cd1 94.03(13) . .
C9 O3 Cd1 88.39(13) . 2_565
C9 O4 Cd1 95.65(14) . 2_565
Cd1 O5W H1W 107.7 . .
Cd1 O5W H2W 108.7 . .
H1W O5W H2W 105.5 . .
C19 N1 C15 119.57(19) . .
C19 N1 Cd1 121.66(15) . .
C15 N1 Cd1 118.75(14) . .
C14 N2 C10 118.6(2) . .
C14 N2 Cd1 117.12(13) . .
C10 N2 Cd1 124.28(17) . .
O2 C1 O1 121.59(19) . .
O2 C1 C2 119.76(18) . .
O1 C1 C2 118.60(18) . .
C1 C2 C7 113.80(17) . .
C1 C2 C3 115.18(16) . .
C7 C2 C3 102.90(17) . .
C1 C2 H2 108.2 . .
C7 C2 H2 108.2 . .
C3 C2 H2 108.2 . .
C9 C3 C2 116.10(17) . .
C9 C3 C4 111.5(2) . .
C2 C3 C4 100.33(18) . .
C9 C3 H3 109.5 . .
C2 C3 H3 109.5 . .
C4 C3 H3 109.5 . .
C5 C4 C8 99.1(2) . .
C5 C4 C3 102.1(3) . .
C8 C4 C3 102.35(19) . .
C5 C4 H4 116.8 . .
C8 C4 H4 116.8 . .
C3 C4 H4 116.8 . .
C6 C5 C4 109.8(3) . .
C6 C5 H5 125.1 . .
C4 C5 H5 125.1 . .
C5 C6 C7 107.5(3) . .
C5 C6 H6 126.2 . .
C7 C6 H6 126.2 . .
C6 C7 C8 102.5(2) . .
C6 C7 C2 106.5(2) . .
C8 C7 C2 101.47(17) . .
C6 C7 H7 114.9 . .
C8 C7 H7 114.9 . .
C2 C7 H7 114.9 . .
C7 C8 C4 91.6(2) . .
C7 C8 H8A 113.4 . .
C4 C8 H8A 113.4 . .
C7 C8 H8B 113.4 . .
C4 C8 H8B 113.4 . .
H8A C8 H8B 110.7 . .
O3 C9 O4 121.3(2) . .
O3 C9 C3 122.1(2) . .
O4 C9 C3 116.6(2) . .
N2 C10 C11 122.4(3) . .
N2 C10 H10 118.8 . .
C11 C10 H10 118.8 . .
C12 C11 C10 119.0(3) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C11 C12 C13 119.2(3) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C12 C13 C14 119.7(3) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
N2 C14 C13 121.2(2) . .
N2 C14 C15 117.14(17) . .
C13 C14 C15 121.7(2) . .
N1 C15 C16 120.1(2) . .
N1 C15 C14 116.48(18) . .
C16 C15 C14 123.4(2) . .
C17 C16 C15 119.0(2) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C18 C17 C16 120.3(2) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 118.2(2) . .
C17 C18 H18 120.9 . .
C19 C18 H18 120.9 . .
N1 C19 C18 122.8(2) . .
N1 C19 H19 118.6 . .
C18 C19 H19 118.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.3180(17) .
Cd1 O4 2.3493(18) 2_565
Cd1 N2 2.3559(17) .
Cd1 O5W 2.3631(16) .
Cd1 O2 2.3754(16) .
Cd1 O1 2.4589(16) .
Cd1 O3 2.5135(16) 2_565
O1 C1 1.264(2) .
O2 C1 1.249(3) .
O3 C9 1.245(3) .
O3 Cd1 2.5135(16) 2_565
O4 C9 1.260(3) .
O4 Cd1 2.3493(18) 2_565
O5W H1W 0.8500 .
O5W H2W 0.8500 .
N1 C19 1.343(3) .
N1 C15 1.346(3) .
N2 C14 1.344(3) .
N2 C10 1.347(3) .
C1 C2 1.525(3) .
C2 C7 1.561(3) .
C2 C3 1.572(3) .
C2 H2 0.9800 .
C3 C9 1.528(3) .
C3 C4 1.606(4) .
C3 H3 0.9800 .
C4 C5 1.515(5) .
C4 C8 1.571(5) .
C4 H4 0.9800 .
C5 C6 1.253(4) .
C5 H5 0.9300 .
C6 C7 1.490(4) .
C6 H6 0.9300 .
C7 C8 1.517(3) .
C7 H7 0.9800 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C10 C11 1.391(4) .
C10 H10 0.9300 .
C11 C12 1.364(5) .
C11 H11 0.9300 .
C12 C13 1.377(4) .
C12 H12 0.9300 .
C13 C14 1.396(3) .
C13 H13 0.9300 .
C14 C15 1.484(3) .
C15 C16 1.399(3) .
C16 C17 1.388(4) .
C16 H16 0.9300 .
C17 C18 1.361(4) .
C17 H17 0.9300 .
C18 C19 1.374(3) .
C18 H18 0.9300 .
C19 H19 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
O5W H1W O3 0.85 2.00 2.808(2) 157.4 .
O5W H2W O1 0.85 2.00 2.786(2) 153.5 2_565
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
N1 Cd1 O1 C1 110.85(11) . . . .
O4 Cd1 O1 C1 -140.49(12) 2_565 . . .
N2 Cd1 O1 C1 50.72(14) . . . .
O5W Cd1 O1 C1 -69.56(11) . . . .
O2 Cd1 O1 C1 4.54(11) . . . .
O3 Cd1 O1 C1 -158.69(11) 2_565 . . .
N1 Cd1 O2 C1 -82.70(13) . . . .
O4 Cd1 O2 C1 122.70(14) 2_565 . . .
N2 Cd1 O2 C1 -152.63(13) . . . .
O5W Cd1 O2 C1 94.22(13) . . . .
O1 Cd1 O2 C1 -4.61(11) . . . .
O3 Cd1 O2 C1 21.30(17) 2_565 . . .
O4 Cd1 N1 C19 -98.73(17) 2_565 . . .
N2 Cd1 N1 C19 178.59(18) . . . .
O5W Cd1 N1 C19 34.3(10) . . . .
O2 Cd1 N1 C19 93.42(17) . . . .
O1 Cd1 N1 C19 41.07(17) . . . .
O3 Cd1 N1 C19 -46.75(17) 2_565 . . .
O4 Cd1 N1 C15 83.08(15) 2_565 . . .
N2 Cd1 N1 C15 0.40(14) . . . .
O5W Cd1 N1 C15 -143.9(9) . . . .
O2 Cd1 N1 C15 -84.76(15) . . . .
O1 Cd1 N1 C15 -137.12(15) . . . .
O3 Cd1 N1 C15 135.06(15) 2_565 . . .
N1 Cd1 N2 C14 -1.23(14) . . . .
O4 Cd1 N2 C14 -107.06(15) 2_565 . . .
O5W Cd1 N2 C14 176.57(14) . . . .
O2 Cd1 N2 C14 101.24(15) . . . .
O1 Cd1 N2 C14 65.56(16) . . . .
O3 Cd1 N2 C14 -73.39(16) 2_565 . . .
N1 Cd1 N2 C10 -178.82(19) . . . .
O4 Cd1 N2 C10 75.35(18) 2_565 . . .
O5W Cd1 N2 C10 -1.03(19) . . . .
O2 Cd1 N2 C10 -76.35(18) . . . .
O1 Cd1 N2 C10 -112.03(18) . . . .
O3 Cd1 N2 C10 109.01(18) 2_565 . . .
Cd1 O2 C1 O1 8.5(2) . . . .
Cd1 O2 C1 C2 -173.93(15) . . . .
Cd1 O1 C1 O2 -8.22(19) . . . .
Cd1 O1 C1 C2 174.21(15) . . . .
O2 C1 C2 C7 2.8(3) . . . .
O1 C1 C2 C7 -179.63(17) . . . .
O2 C1 C2 C3 121.3(2) . . . .
O1 C1 C2 C3 -61.1(2) . . . .
C1 C2 C3 C9 1.2(3) . . . .
C7 C2 C3 C9 125.6(2) . . . .
C1 C2 C3 C4 -119.1(2) . . . .
C7 C2 C3 C4 5.3(2) . . . .
C9 C3 C4 C5 166.4(2) . . . .
C2 C3 C4 C5 -70.1(3) . . . .
C9 C3 C4 C8 -91.3(2) . . . .
C2 C3 C4 C8 32.2(2) . . . .
C8 C4 C5 C6 -32.5(4) . . . .
C3 C4 C5 C6 72.3(4) . . . .
C4 C5 C6 C7 -0.1(4) . . . .
C5 C6 C7 C8 34.3(4) . . . .
C5 C6 C7 C2 -71.8(3) . . . .
C1 C2 C7 C6 -170.81(19) . . . .
C3 C2 C7 C6 63.9(2) . . . .
C1 C2 C7 C8 82.3(2) . . . .
C3 C2 C7 C8 -43.0(2) . . . .
C6 C7 C8 C4 -49.3(2) . . . .
C2 C7 C8 C4 60.7(2) . . . .
C5 C4 C8 C7 47.6(3) . . . .
C3 C4 C8 C7 -57.1(2) . . . .
Cd1 O3 C9 O4 -12.0(2) 2_565 . . .
Cd1 O3 C9 C3 168.99(19) 2_565 . . .
Cd1 O4 C9 O3 12.9(2) 2_565 . . .
Cd1 O4 C9 C3 -168.03(16) 2_565 . . .
C2 C3 C9 O3 -55.8(3) . . . .
C4 C3 C9 O3 58.2(3) . . . .
C2 C3 C9 O4 125.1(2) . . . .
C4 C3 C9 O4 -120.8(3) . . . .
C14 N2 C10 C11 -1.0(3) . . . .
Cd1 N2 C10 C11 176.52(19) . . . .
N2 C10 C11 C12 0.4(4) . . . .
C10 C11 C12 C13 0.7(4) . . . .
C11 C12 C13 C14 -1.3(4) . . . .
C10 N2 C14 C13 0.5(3) . . . .
Cd1 N2 C14 C13 -177.26(18) . . . .
C10 N2 C14 C15 179.61(19) . . . .
Cd1 N2 C14 C15 1.9(2) . . . .
C12 C13 C14 N2 0.7(4) . . . .
C12 C13 C14 C15 -178.4(2) . . . .
C19 N1 C15 C16 1.2(3) . . . .
Cd1 N1 C15 C16 179.42(15) . . . .
C19 N1 C15 C14 -177.85(19) . . . .
Cd1 N1 C15 C14 0.4(2) . . . .
N2 C14 C15 N1 -1.5(3) . . . .
C13 C14 C15 N1 177.6(2) . . . .
N2 C14 C15 C16 179.5(2) . . . .
C13 C14 C15 C16 -1.4(3) . . . .
N1 C15 C16 C17 -1.9(3) . . . .
C14 C15 C16 C17 177.1(2) . . . .
C15 C16 C17 C18 1.2(4) . . . .
C16 C17 C18 C19 0.3(4) . . . .
C15 N1 C19 C18 0.3(3) . . . .
Cd1 N1 C19 C18 -177.86(18) . . . .
C17 C18 C19 N1 -1.1(4) . . . .
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{55283a92-1d24-4c2f-a86c-7c26b7f2a6ab} . . .
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{55283a92-1d24-4c2f-a86c-7c26b7f2a6ab} '_publcif_info_datablock.publ_exptl'
