#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:52:37 +0200 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/22/80/7228036.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_7228036
loop_
_publ_author_name
'Gu, Jinzhong'
'Kirillov, Alexander M.'
'Liang, Xiaoxiao'
'Cui, Yanhui'
'Wu, Jiang'
'Shi, Zi-Fa'
_publ_section_title
;
 Introducing 2-(2-carboxyphenoxy)terephthalic acid as a new versatile
 building block for design of diverse coordination polymers: Synthesis,
 structural features, luminescence sensing, and magnetism
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00219J
_journal_year                    2017
_chemical_formula_sum            'C27 H18 Cd N2 O8'
_chemical_formula_weight         610.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-26 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.488(7)
_cell_angle_beta                 96.737(8)
_cell_angle_gamma                100.862(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9573(8)
_cell_length_b                   10.3708(8)
_cell_length_c                   14.4980(13)
_cell_measurement_reflns_used    6805
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.049
_cell_measurement_theta_min      3.416
_cell_volume                     1166.30(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6805
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         3.416
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_exptl_transmission_factor_max   0.811
_exptl_transmission_factor_min   0.772
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0425
_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)+(0.0173P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3279
_reflns_number_total             4129
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00219j2.cif
_cod_data_source_block           285-6Cd
_cod_database_code               7228036
_shelx_shelxl_version_number     2014/7
_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   0.782
_shelx_estimated_absorpt_t_max   0.818
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
Cd1 Cd 0.32820(4) 0.52965(3) 0.08166(2) 0.02833(12) Uani 1 1 d . .
N1 N 0.3048(5) 0.7432(3) 0.0305(3) 0.0321(9) Uani 1 1 d . .
N2 N 0.2823(5) 0.6676(3) 0.2083(3) 0.0330(9) Uani 1 1 d . .
O1 O 0.6190(4) 0.6068(3) 0.0469(2) 0.0353(8) Uani 1 1 d . .
O2 O 0.8530(4) 0.5228(3) 0.0713(2) 0.0414(8) Uani 1 1 d . .
O3 O 0.7148(5) 0.6357(3) 0.5376(2) 0.0475(9) Uani 1 1 d . .
H3 H 0.7070 0.6624 0.5900 0.071 Uiso 1 1 calc R U
O4 O 0.7753(5) 0.8506(3) 0.5112(2) 0.0487(10) Uani 1 1 d . .
O5 O 0.8232(4) 0.4188(3) 0.2466(2) 0.0286(7) Uani 1 1 d . .
O6 O 0.4753(4) 0.4001(3) 0.18030(19) 0.0298(7) Uani 1 1 d . .
O7 O 0.3001(4) 0.3255(3) 0.28560(19) 0.0296(7) Uani 1 1 d . .
O8 O 0.1001(4) 0.3761(3) 0.1217(2) 0.0370(8) Uani 1 1 d . .
H1W H 0.1437 0.3618 0.1769 0.044 Uiso 1 1 d R U
H2W H 0.0204 0.4225 0.1200 0.044 Uiso 1 1 d R U
C1 C 0.7476(6) 0.5825(4) 0.0994(3) 0.0285(11) Uani 1 1 d . .
C2 C 0.7644(5) 0.6254(4) 0.1999(3) 0.0258(10) Uani 1 1 d . .
C3 C 0.7344(6) 0.7484(4) 0.2245(3) 0.0363(12) Uani 1 1 d . .
H3A H 0.7134 0.8067 0.1780 0.044 Uiso 1 1 calc R U
C4 C 0.7349(6) 0.7858(4) 0.3157(3) 0.0386(13) Uani 1 1 d . .
H4 H 0.7209 0.8702 0.3307 0.046 Uiso 1 1 calc R U
C5 C 0.7562(6) 0.6977(4) 0.3851(3) 0.0318(11) Uani 1 1 d . .
C6 C 0.7493(6) 0.7374(5) 0.4830(3) 0.0373(12) Uani 1 1 d . .
C7 C 0.7828(5) 0.5737(4) 0.3627(3) 0.0287(11) Uani 1 1 d . .
H7 H 0.7957 0.5137 0.4091 0.034 Uiso 1 1 calc R U
C8 C 0.7903(5) 0.5397(4) 0.2717(3) 0.0264(10) Uani 1 1 d . .
C9 C 0.7561(6) 0.3124(4) 0.2981(3) 0.0272(10) Uani 1 1 d . .
C10 C 0.8734(6) 0.2426(4) 0.3413(3) 0.0344(12) Uani 1 1 d . .
H10 H 0.9901 0.2680 0.3355 0.041 Uiso 1 1 calc R U
C11 C 0.8181(7) 0.1360(4) 0.3927(3) 0.0403(13) Uani 1 1 d . .
H11 H 0.8972 0.0893 0.4219 0.048 Uiso 1 1 calc R U
C12 C 0.6467(6) 0.0984(4) 0.4011(3) 0.0360(12) Uani 1 1 d . .
H12 H 0.6092 0.0266 0.4365 0.043 Uiso 1 1 calc R U
C13 C 0.5295(6) 0.1666(4) 0.3572(3) 0.0305(11) Uani 1 1 d . .
H13 H 0.4133 0.1399 0.3637 0.037 Uiso 1 1 calc R U
C14 C 0.5800(5) 0.2749(4) 0.3031(3) 0.0247(10) Uani 1 1 d . .
C15 C 0.4421(5) 0.3389(4) 0.2528(3) 0.0231(10) Uani 1 1 d . .
C16 C 0.3244(6) 0.7822(4) -0.0556(3) 0.0415(13) Uani 1 1 d . .
H16 H 0.3552 0.7251 -0.0975 0.050 Uiso 1 1 calc R U
C17 C 0.3003(7) 0.9059(5) -0.0848(4) 0.0535(15) Uani 1 1 d . .
H17 H 0.3183 0.9313 -0.1448 0.064 Uiso 1 1 calc R U
C18 C 0.2507(8) 0.9888(5) -0.0254(4) 0.0586(17) Uani 1 1 d . .
H18 H 0.2307 1.0702 -0.0454 0.070 Uiso 1 1 calc R U
C19 C 0.2294(6) 0.9530(4) 0.0656(4) 0.0390(13) Uani 1 1 d . .
C20 C 0.2600(6) 0.8279(4) 0.0907(3) 0.0298(11) Uani 1 1 d . .
C21 C 0.1805(7) 1.0349(5) 0.1329(4) 0.0500(15) Uani 1 1 d . .
H21 H 0.1587 1.1170 0.1160 0.060 Uiso 1 1 calc R U
C22 C 0.1653(6) 0.9971(5) 0.2194(4) 0.0467(14) Uani 1 1 d . .
H22 H 0.1293 1.0517 0.2612 0.056 Uiso 1 1 calc R U
C23 C 0.2037(6) 0.8725(4) 0.2493(3) 0.0371(12) Uani 1 1 d . .
C24 C 0.2477(6) 0.7875(4) 0.1856(3) 0.0279(11) Uani 1 1 d . .
C25 C 0.1998(7) 0.8333(5) 0.3414(4) 0.0472(14) Uani 1 1 d . .
H25 H 0.1704 0.8875 0.3859 0.057 Uiso 1 1 calc R U
C26 C 0.2394(7) 0.7149(5) 0.3650(4) 0.0497(14) Uani 1 1 d . .
H26 H 0.2407 0.6881 0.4261 0.060 Uiso 1 1 calc R U
C27 C 0.2779(7) 0.6346(5) 0.2963(3) 0.0466(14) Uani 1 1 d . .
H27 H 0.3020 0.5530 0.3130 0.056 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
O8 Cd1 O6 79.46(10) . .
O8 Cd1 N1 124.18(11) . .
O6 Cd1 N1 147.79(11) . .
O8 Cd1 O1 155.39(10) . .
O6 Cd1 O1 79.91(10) . .
N1 Cd1 O1 80.15(11) . .
O8 Cd1 N2 87.32(11) . .
O6 Cd1 N2 93.24(11) . .
N1 Cd1 N2 68.99(12) . .
O1 Cd1 N2 107.12(11) . .
O8 Cd1 O1 93.95(10) . 2_665
O6 Cd1 O1 86.73(10) . 2_665
N1 Cd1 O1 110.43(11) . 2_665
O1 Cd1 O1 71.58(11) . 2_665
N2 Cd1 O1 178.69(12) . 2_665
O8 Cd1 O2 78.22(10) . 2_665
O6 Cd1 O2 131.30(10) . 2_665
N1 Cd1 O2 78.76(11) . 2_665
O1 Cd1 O2 106.08(10) . 2_665
N2 Cd1 O2 128.03(11) . 2_665
O1 Cd1 O2 52.63(10) 2_665 2_665
C16 N1 C20 118.1(4) . .
C16 N1 Cd1 123.6(3) . .
C20 N1 Cd1 118.2(3) . .
C27 N2 C24 117.1(4) . .
C27 N2 Cd1 126.3(3) . .
C24 N2 Cd1 116.4(3) . .
C1 O1 Cd1 121.2(3) . .
C1 O1 Cd1 92.7(3) . 2_665
Cd1 O1 Cd1 108.42(11) . 2_665
C1 O2 Cd1 91.6(3) . 2_665
C6 O3 H3 109.5 . .
C8 O5 C9 116.4(3) . .
C15 O6 Cd1 133.8(3) . .
Cd1 O8 H1W 98.1 . .
Cd1 O8 H2W 100.9 . .
H1W O8 H2W 114.1 . .
O2 C1 O1 122.5(4) . .
O2 C1 C2 120.4(4) . .
O1 C1 C2 117.1(4) . .
C3 C2 C8 117.2(4) . .
C3 C2 C1 120.4(4) . .
C8 C2 C1 121.9(4) . .
C4 C3 C2 121.6(4) . .
C4 C3 H3A 119.2 . .
C2 C3 H3A 119.2 . .
C3 C4 C5 119.9(4) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C4 C5 C7 119.8(4) . .
C4 C5 C6 119.4(4) . .
C7 C5 C6 120.8(4) . .
O4 C6 O3 123.1(5) . .
O4 C6 C5 123.7(4) . .
O3 C6 C5 113.1(4) . .
C8 C7 C5 119.7(4) . .
C8 C7 H7 120.1 . .
C5 C7 H7 120.1 . .
C7 C8 O5 121.7(4) . .
C7 C8 C2 121.6(4) . .
O5 C8 C2 116.6(4) . .
C10 C9 C14 121.5(4) . .
C10 C9 O5 116.4(4) . .
C14 C9 O5 122.1(4) . .
C11 C10 C9 120.1(4) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C12 C11 C10 120.0(4) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.0(4) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 121.9(4) . .
C12 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
C9 C14 C13 116.4(4) . .
C9 C14 C15 125.1(4) . .
C13 C14 C15 118.4(4) . .
O7 C15 O6 124.5(4) . .
O7 C15 C14 117.4(4) . .
O6 C15 C14 118.0(4) . .
N1 C16 C17 122.2(5) . .
N1 C16 H16 118.9 . .
C17 C16 H16 118.9 . .
C18 C17 C16 119.6(5) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 120.4(5) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C18 C19 C20 116.7(5) . .
C18 C19 C21 124.1(5) . .
C20 C19 C21 119.3(5) . .
N1 C20 C19 123.0(4) . .
N1 C20 C24 117.8(4) . .
C19 C20 C24 119.2(4) . .
C22 C21 C19 121.7(5) . .
C22 C21 H21 119.2 . .
C19 C21 H21 119.2 . .
C21 C22 C23 120.9(5) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C24 C23 C25 118.1(4) . .
C24 C23 C22 119.6(5) . .
C25 C23 C22 122.4(5) . .
N2 C24 C23 122.8(4) . .
N2 C24 C20 117.9(4) . .
C23 C24 C20 119.3(4) . .
C26 C25 C23 119.2(5) . .
C26 C25 H25 120.4 . .
C23 C25 H25 120.4 . .
C25 C26 C27 118.9(5) . .
C25 C26 H26 120.5 . .
C27 C26 H26 120.5 . .
N2 C27 C26 123.8(5) . .
N2 C27 H27 118.1 . .
C26 C27 H27 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.311(3) .
Cd1 O6 2.335(3) .
Cd1 N1 2.375(3) .
Cd1 O1 2.415(3) .
Cd1 N2 2.421(4) .
Cd1 O1 2.452(3) 2_665
Cd1 O2 2.495(3) 2_665
N1 C16 1.333(5) .
N1 C20 1.355(5) .
N2 C27 1.327(6) .
N2 C24 1.359(5) .
O1 C1 1.267(5) .
O1 Cd1 2.452(3) 2_665
O2 C1 1.235(5) .
O2 Cd1 2.495(3) 2_665
O3 C6 1.329(5) .
O3 H3 0.8200 .
O4 C6 1.212(5) .
O5 C8 1.382(5) .
O5 C9 1.395(5) .
O6 C15 1.261(5) .
O7 C15 1.261(5) .
O8 H1W 0.8601 .
O8 H2W 0.8637 .
C1 C2 1.504(6) .
C2 C3 1.392(5) .
C2 C8 1.397(5) .
C3 C4 1.374(6) .
C3 H3A 0.9300 .
C4 C5 1.382(6) .
C4 H4 0.9300 .
C5 C7 1.385(6) .
C5 C6 1.485(6) .
C7 C8 1.373(6) .
C7 H7 0.9300 .
C9 C10 1.383(6) .
C9 C14 1.392(6) .
C10 C11 1.371(6) .
C10 H10 0.9300 .
C11 C12 1.366(6) .
C11 H11 0.9300 .
C12 C13 1.376(6) .
C12 H12 0.9300 .
C13 C14 1.399(5) .
C13 H13 0.9300 .
C14 C15 1.507(5) .
C16 C17 1.395(6) .
C16 H16 0.9300 .
C17 C18 1.353(7) .
C17 H17 0.9300 .
C18 C19 1.395(7) .
C18 H18 0.9300 .
C19 C20 1.408(5) .
C19 C21 1.423(7) .
C20 C24 1.450(6) .
C21 C22 1.329(7) .
C21 H21 0.9300 .
C22 C23 1.441(6) .
C22 H22 0.9300 .
C23 C24 1.390(6) .
C23 C25 1.401(6) .
C25 C26 1.361(6) .
C25 H25 0.9300 .
C26 C27 1.391(6) .
C26 H26 0.9300 .
C27 H27 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
O3 H3 O7 0.82 1.81 2.611(4) 163.5 2_666
O8 H1W O7 0.86 1.98 2.812(4) 164.0 .
O8 H2W O2 0.86 1.92 2.743(4) 160.0 1_455
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
Cd1 O2 C1 O1 -7.9(4) 2_665
Cd1 O2 C1 C2 169.8(3) 2_665
Cd1 O1 C1 O2 121.5(4) .
Cd1 O1 C1 O2 8.0(4) 2_665
Cd1 O1 C1 C2 -56.2(4) .
Cd1 O1 C1 C2 -169.7(3) 2_665
O2 C1 C2 C3 139.0(4) .
O1 C1 C2 C3 -43.2(6) .
O2 C1 C2 C8 -48.6(6) .
O1 C1 C2 C8 129.2(4) .
C8 C2 C3 C4 1.8(7) .
C1 C2 C3 C4 174.6(4) .
C2 C3 C4 C5 -3.6(7) .
C3 C4 C5 C7 2.2(7) .
C3 C4 C5 C6 -177.5(4) .
C4 C5 C6 O4 -22.1(7) .
C7 C5 C6 O4 158.2(5) .
C4 C5 C6 O3 159.2(5) .
C7 C5 C6 O3 -20.5(6) .
C4 C5 C7 C8 0.9(7) .
C6 C5 C7 C8 -179.4(4) .
C5 C7 C8 O5 177.5(4) .
C5 C7 C8 C2 -2.7(7) .
C9 O5 C8 C7 34.9(5) .
C9 O5 C8 C2 -144.9(4) .
C3 C2 C8 C7 1.4(6) .
C1 C2 C8 C7 -171.3(4) .
C3 C2 C8 O5 -178.8(4) .
C1 C2 C8 O5 8.6(6) .
C8 O5 C9 C10 -122.6(4) .
C8 O5 C9 C14 59.8(5) .
C14 C9 C10 C11 -1.9(7) .
O5 C9 C10 C11 -179.5(4) .
C9 C10 C11 C12 0.2(7) .
C10 C11 C12 C13 0.7(7) .
C11 C12 C13 C14 0.2(7) .
C10 C9 C14 C13 2.6(6) .
O5 C9 C14 C13 -179.9(4) .
C10 C9 C14 C15 -175.4(4) .
O5 C9 C14 C15 2.0(6) .
C12 C13 C14 C9 -1.8(6) .
C12 C13 C14 C15 176.4(4) .
Cd1 O6 C15 O7 6.9(7) .
Cd1 O6 C15 C14 -174.3(2) .
C9 C14 C15 O7 -157.3(4) .
C13 C14 C15 O7 24.6(6) .
C9 C14 C15 O6 23.8(6) .
C13 C14 C15 O6 -154.2(4) .
C20 N1 C16 C17 0.0(7) .
Cd1 N1 C16 C17 176.3(4) .
N1 C16 C17 C18 -1.9(8) .
C16 C17 C18 C19 2.2(9) .
C17 C18 C19 C20 -0.7(8) .
C17 C18 C19 C21 178.9(5) .
C16 N1 C20 C19 1.7(7) .
Cd1 N1 C20 C19 -174.9(3) .
C16 N1 C20 C24 -176.9(4) .
Cd1 N1 C20 C24 6.6(5) .
C18 C19 C20 N1 -1.3(7) .
C21 C19 C20 N1 179.1(4) .
C18 C19 C20 C24 177.2(5) .
C21 C19 C20 C24 -2.4(7) .
C18 C19 C21 C22 -178.6(5) .
C20 C19 C21 C22 0.9(8) .
C19 C21 C22 C23 2.2(8) .
C21 C22 C23 C24 -3.8(7) .
C21 C22 C23 C25 175.8(5) .
C27 N2 C24 C23 -2.0(7) .
Cd1 N2 C24 C23 174.2(3) .
C27 N2 C24 C20 177.1(4) .
Cd1 N2 C24 C20 -6.7(5) .
C25 C23 C24 N2 1.7(7) .
C22 C23 C24 N2 -178.7(4) .
C25 C23 C24 C20 -177.4(4) .
C22 C23 C24 C20 2.2(7) .
N1 C20 C24 N2 0.3(6) .
C19 C20 C24 N2 -178.3(4) .
N1 C20 C24 C23 179.4(4) .
C19 C20 C24 C23 0.8(7) .
C24 C23 C25 C26 0.3(7) .
C22 C23 C25 C26 -179.3(5) .
C23 C25 C26 C27 -1.8(8) .
C24 N2 C27 C26 0.3(8) .
Cd1 N2 C27 C26 -175.4(4) .
C25 C26 C27 N2 1.6(8) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354443
