#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/04/7050451.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_7050451
loop_
_publ_author_name
'Shan, Ning'
'Bond, Andrew D.'
'Jones, William'
_publ_section_title
;
 Supramolecular architectures of cyclohexane-1, 3cis,
 5cis-tricarboxylic acid in acid∶base complexes
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              365
_journal_paper_doi               10.1039/b208686g
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C9 H12 O6, C12 H8 N2, C2 H8 O2'
_chemical_formula_sum            'C23 H28 N2 O8'
_chemical_formula_weight         460.47
_chemical_name_common            CTA/oPh/2MeOH
_chemical_name_systematic
;
cyclohexane-1,3cis,5cis-tricaboxylic acid--
1,10-phenathroline--methonal(1/1/2)' 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                90.185(3)
_cell_angle_beta                 95.174(4)
_cell_angle_gamma                92.475(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8501(5)
_cell_length_b                   11.0316(8)
_cell_length_c                   11.8635(7)
_cell_measurement_reflns_used    9056
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     1152.42(13)
_computing_cell_refinement
;
HKL Scalepack (Otwinowski & Minor 1997)
;
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ 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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9137
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9656
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0607P)²+0.3619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                3216
_reflns_number_total             4035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208686g.txt
_cod_data_source_block           CTAoPh2MeOH
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.3619P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.3619P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7050451
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.55433(14) 0.36406(12) 0.46001(10) 0.0377(3) Uani 1 d . . .
O2 O 0.58341(14) 0.45091(12) 0.63106(10) 0.0355(3) Uani 1 d . . .
H2O H 0.535(3) 0.518(3) 0.591(2) 0.081(8) Uiso 1 d . . .
O3 O 0.49231(15) 0.11361(13) 0.91011(11) 0.0450(4) Uani 1 d . . .
O4 O 0.64657(17) -0.03960(13) 0.91761(11) 0.0480(4) Uani 1 d . . .
H4O H 0.592(4) -0.063(3) 0.983(3) 0.116(11) Uiso 1 d . . .
O5 O 0.74602(17) -0.06308(14) 0.41608(11) 0.0510(4) Uani 1 d . . .
O6 O 0.90415(16) -0.12999(13) 0.55749(11) 0.0427(3) Uani 1 d . . .
H6O H 0.916(3) -0.198(3) 0.507(2) 0.068(7) Uiso 1 d . . .
C1 C 0.67743(18) 0.25570(15) 0.61538(13) 0.0257(4) Uani 1 d . . .
H1A H 0.7807 0.2859 0.6472 0.031 Uiso 1 calc R . .
C2 C 0.59133(18) 0.20955(16) 0.71511(13) 0.0274(4) Uani 1 d . . .
H2A H 0.5847 0.2763 0.7701 0.033 Uiso 1 calc R . .
H2B H 0.4868 0.1817 0.6871 0.033 Uiso 1 calc R . .
C3 C 0.67407(18) 0.10500(15) 0.77300(13) 0.0263(4) Uani 1 d . . .
H3A H 0.7771 0.1377 0.8030 0.032 Uiso 1 calc R . .
C4 C 0.6974(2) 0.00167(16) 0.69026(14) 0.0303(4) Uani 1 d . . .
H4A H 0.5977 -0.0354 0.6609 0.036 Uiso 1 calc R . .
H4B H 0.7567 -0.0618 0.7302 0.036 Uiso 1 calc R . .
C5 C 0.78243(18) 0.05089(15) 0.59102(13) 0.0270(4) Uani 1 d . . .
H5A H 0.8845 0.0840 0.6227 0.032 Uiso 1 calc R . .
C6 C 0.69878(19) 0.15397(16) 0.53148(13) 0.0304(4) Uani 1 d . . .
H6A H 0.5984 0.1229 0.4971 0.036 Uiso 1 calc R . .
H6B H 0.7575 0.1860 0.4701 0.036 Uiso 1 calc R . .
C7 C 0.59917(18) 0.36113(16) 0.56111(13) 0.0270(4) Uani 1 d . . .
C8 C 0.59523(19) 0.05927(15) 0.87243(14) 0.0285(4) Uani 1 d . . .
C9 C 0.80646(19) -0.05179(17) 0.51110(14) 0.0317(4) Uani 1 d . . .
N1 N 0.86166(19) 0.26172(15) 1.01022(13) 0.0410(4) Uani 1 d . . .
N2 N 0.88679(17) 0.44455(14) 0.85679(12) 0.0352(4) Uani 1 d . . .
C10 C 0.8508(3) 0.1759(2) 1.08710(17) 0.0523(6) Uani 1 d . . .
H10A H 0.8996 0.1023 1.0759 0.063 Uiso 1 calc R . .
C11 C 0.7723(3) 0.1860(2) 1.18364(18) 0.0573(6) Uani 1 d . . .
H11A H 0.7684 0.1211 1.2360 0.069 Uiso 1 calc R . .
C12 C 0.7019(3) 0.2905(2) 1.20090(17) 0.0517(6) Uani 1 d . . .
H12A H 0.6471 0.2992 1.2655 0.062 Uiso 1 calc R . .
C13 C 0.7104(2) 0.38574(19) 1.12306(15) 0.0400(5) Uani 1 d . . .
C14 C 0.7929(2) 0.36644(17) 1.02798(14) 0.0342(4) Uani 1 d . . .
C15 C 0.6407(2) 0.4989(2) 1.13647(17) 0.0459(5) Uani 1 d . . .
H15A H 0.5855 0.5112 1.2003 0.055 Uiso 1 calc R . .
C16 C 0.6520(2) 0.5883(2) 1.06035(17) 0.0455(5) Uani 1 d . . .
H16A H 0.6046 0.6626 1.0713 0.055 Uiso 1 calc R . .
C17 C 0.7348(2) 0.57315(18) 0.96277(16) 0.0374(4) Uani 1 d . . .
C18 C 0.7486(2) 0.66425(19) 0.88145(17) 0.0462(5) Uani 1 d . . .
H18A H 0.7013 0.7392 0.8890 0.055 Uiso 1 calc R . .
C19 C 0.8304(2) 0.64434(19) 0.79147(17) 0.0462(5) Uani 1 d . . .
H19A H 0.8412 0.7049 0.7357 0.055 Uiso 1 calc R . .
C20 C 0.8975(2) 0.53367(18) 0.78335(16) 0.0408(5) Uani 1 d . . .
H20A H 0.9549 0.5211 0.7208 0.049 Uiso 1 calc R . .
C21 C 0.80515(19) 0.46334(17) 0.94651(14) 0.0315(4) Uani 1 d . . .
O7 O 1.05665(14) 0.31907(12) 0.57035(12) 0.0385(3) Uani 1 d . . .
H7O H 1.052(3) 0.294(2) 0.648(2) 0.068(7) Uiso 1 d . . .
C22 C 1.1775(3) 0.4062(2) 0.5624(2) 0.0590(6) Uani 1 d . . .
H22A H 1.1621 0.4768 0.6097 0.088 Uiso 1 calc R . .
H22B H 1.1802 0.4316 0.4835 0.088 Uiso 1 calc R . .
H22C H 1.2738 0.3705 0.5885 0.088 Uiso 1 calc R . .
O8 O 1.03793(16) 0.25149(13) 0.78076(11) 0.0433(4) Uani 1 d . . .
H8O H 0.992(3) 0.303(3) 0.826(2) 0.081(9) Uiso 1 d . . .
C23 C 1.1057(2) 0.1530(2) 0.83799(18) 0.0480(5) Uani 1 d . . .
H23A H 1.1503 0.1798 0.9130 0.072 Uiso 1 calc R . .
H23B H 1.1854 0.1227 0.7945 0.072 Uiso 1 calc R . .
H23C H 1.0285 0.0880 0.8462 0.072 Uiso 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'
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
C7 O2 H2O 110.6(16) . . ?
C8 O4 H4O 111(2) . . ?
C9 O6 H6O 111.5(15) . . ?
C7 C1 C6 112.87(13) . . ?
C7 C1 C2 109.75(13) . . ?
C6 C1 C2 111.68(14) . . ?
C7 C1 H1A 107.4 . . ?
C6 C1 H1A 107.4 . . ?
C2 C1 H1A 107.4 . . ?
C3 C2 C1 109.77(13) . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C8 C3 C2 111.34(13) . . ?
C8 C3 C4 111.32(14) . . ?
C2 C3 C4 112.33(13) . . ?
C8 C3 H3A 107.2 . . ?
C2 C3 H3A 107.2 . . ?
C4 C3 H3A 107.2 . . ?
C3 C4 C5 110.03(14) . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C9 C5 C6 112.25(14) . . ?
C9 C5 C4 109.52(14) . . ?
C6 C5 C4 111.14(13) . . ?
C9 C5 H5A 107.9 . . ?
C6 C5 H5A 107.9 . . ?
C4 C5 H5A 107.9 . . ?
C5 C6 C1 110.40(13) . . ?
C5 C6 H6A 109.6 . . ?
C1 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
O1 C7 O2 122.78(16) . . ?
O1 C7 C1 123.35(15) . . ?
O2 C7 C1 113.87(14) . . ?
O3 C8 O4 122.49(15) . . ?
O3 C8 C3 122.19(15) . . ?
O4 C8 C3 115.29(14) . . ?
O5 C9 O6 123.13(17) . . ?
O5 C9 C5 124.91(17) . . ?
O6 C9 C5 111.96(15) . . ?
C10 N1 C14 117.03(17) . . ?
C20 N2 C21 117.53(17) . . ?
N1 C10 C11 124.5(2) . . ?
N1 C10 H10A 117.7 . . ?
C11 C10 H10A 117.7 . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
C11 C12 C13 119.88(19) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C14 117.21(19) . . ?
C12 C13 C15 122.97(18) . . ?
C14 C13 C15 119.82(18) . . ?
N1 C14 C13 122.86(17) . . ?
N1 C14 C21 118.47(15) . . ?
C13 C14 C21 118.66(17) . . ?
C16 C15 C13 121.23(18) . . ?
C16 C15 H15A 119.4 . . ?
C13 C15 H15A 119.4 . . ?
C15 C16 C17 121.00(19) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C18 C17 C21 117.85(17) . . ?
C18 C17 C16 122.57(19) . . ?
C21 C17 C16 119.58(18) . . ?
C19 C18 C17 119.52(19) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C20 118.50(19) . . ?
C18 C19 H19A 120.7 . . ?
C20 C19 H19A 120.7 . . ?
N2 C20 C19 124.42(18) . . ?
N2 C20 H20A 117.8 . . ?
C19 C20 H20A 117.8 . . ?
N2 C21 C17 122.16(17) . . ?
N2 C21 C14 118.12(16) . . ?
C17 C21 C14 119.71(16) . . ?
C22 O7 H7O 110.4(15) . . ?
O7 C22 H22A 109.5 . . ?
O7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 O8 H8O 114.2(17) . . ?
O8 C23 H23A 109.5 . . ?
O8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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
O1 C7 1.230(2) . ?
O2 C7 1.310(2) . ?
O2 H2O 0.97(3) . ?
O3 C8 1.228(2) . ?
O4 C8 1.298(2) . ?
O4 H4O 0.98(4) . ?
O5 C9 1.207(2) . ?
O6 C9 1.333(2) . ?
O6 H6O 0.97(3) . ?
C1 C7 1.497(2) . ?
C1 C6 1.527(2) . ?
C1 C2 1.540(2) . ?
C1 H1A 1.0000 . ?
C2 C3 1.525(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.502(2) . ?
C3 C4 1.535(2) . ?
C3 H3A 1.0000 . ?
C4 C5 1.541(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C9 1.509(2) . ?
C5 C6 1.524(2) . ?
C5 H5A 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N1 C10 1.323(3) . ?
N1 C14 1.353(2) . ?
N2 C20 1.322(2) . ?
N2 C21 1.360(2) . ?
C10 C11 1.398(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.357(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.405(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.418(3) . ?
C13 C15 1.431(3) . ?
C14 C21 1.451(3) . ?
C15 C16 1.346(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.438(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.404(3) . ?
C17 C21 1.406(3) . ?
C18 C19 1.365(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
O7 C22 1.417(2) . ?
O7 H7O 0.96(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O8 C23 1.410(2) . ?
O8 H8O 0.92(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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
O2 H2o O1 1.02 1.60 2.610(2) 172.1 3_666
O4 H4o O3 1.02 1.58 2.595(2) 174.8 3_607
O6 H6o O7 1.02 1.61 2.628(2) 175.4 3_706
O7 H7o O8 0.98 1.65 2.625(2) 178.1 .
O8 H8o N1 0.98 2.55 3.261(2) 129.3 .
O8 H8o N2 0.98 1.85 2.755(2) 153.5 .
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
C7 C1 C2 C3 -178.03(13) . . . . ?
C6 C1 C2 C3 56.02(18) . . . . ?
C1 C2 C3 C8 178.76(14) . . . . ?
C1 C2 C3 C4 -55.62(18) . . . . ?
C8 C3 C4 C5 -178.43(14) . . . . ?
C2 C3 C4 C5 55.94(18) . . . . ?
C3 C4 C5 C9 179.27(14) . . . . ?
C3 C4 C5 C6 -56.12(18) . . . . ?
C9 C5 C6 C1 -179.86(13) . . . . ?
C4 C5 C6 C1 57.09(18) . . . . ?
C7 C1 C6 C5 178.56(13) . . . . ?
C2 C1 C6 C5 -57.22(17) . . . . ?
C6 C1 C7 O1 1.4(2) . . . . ?
C2 C1 C7 O1 -123.91(17) . . . . ?
C6 C1 C7 O2 -178.23(13) . . . . ?
C2 C1 C7 O2 56.50(18) . . . . ?
C2 C3 C8 O3 -10.5(2) . . . . ?
C4 C3 C8 O3 -136.68(18) . . . . ?
C2 C3 C8 O4 171.44(15) . . . . ?
C4 C3 C8 O4 45.3(2) . . . . ?
C6 C5 C9 O5 -11.9(2) . . . . ?
C4 C5 C9 O5 112.02(19) . . . . ?
C6 C5 C9 O6 167.77(14) . . . . ?
C4 C5 C9 O6 -68.27(18) . . . . ?
C14 N1 C10 C11 0.7(3) . . . . ?
N1 C10 C11 C12 0.0(4) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C11 C12 C13 C15 -179.2(2) . . . . ?
C10 N1 C14 C13 -0.8(3) . . . . ?
C10 N1 C14 C21 178.81(17) . . . . ?
C12 C13 C14 N1 0.2(3) . . . . ?
C15 C13 C14 N1 179.91(17) . . . . ?
C12 C13 C14 C21 -179.40(17) . . . . ?
C15 C13 C14 C21 0.3(3) . . . . ?
C12 C13 C15 C16 179.6(2) . . . . ?
C14 C13 C15 C16 -0.1(3) . . . . ?
C13 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C18 179.81(19) . . . . ?
C15 C16 C17 C21 0.0(3) . . . . ?
C21 C17 C18 C19 -0.9(3) . . . . ?
C16 C17 C18 C19 179.21(19) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C21 N2 C20 C19 -0.4(3) . . . . ?
C18 C19 C20 N2 0.6(3) . . . . ?
C20 N2 C21 C17 -0.5(3) . . . . ?
C20 N2 C21 C14 -179.81(16) . . . . ?
C18 C17 C21 N2 1.2(3) . . . . ?
C16 C17 C21 N2 -178.97(16) . . . . ?
C18 C17 C21 C14 -179.57(16) . . . . ?
C16 C17 C21 C14 0.3(3) . . . . ?
N1 C14 C21 N2 -0.7(2) . . . . ?
C13 C14 C21 N2 178.86(16) . . . . ?
N1 C14 C21 C17 179.97(16) . . . . ?
C13 C14 C21 C17 -0.4(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139175139
