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#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/90/7239085.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_7239085
loop_
_publ_author_name
'Tanaka, Kazuki'
'Aratani, Naoki'
'Kuzuhara, Daiki'
'Sakamoto, Sadaaki'
'Okujima, Tetsuo'
'Ono, Noboru'
'Uno, Hidemitsu'
'Yamada, Hiroko'
_publ_section_title
;
 A soluble bispentacenequinone precursor for creation of directly
 6,6′-linked bispentacenes and a
 tetracyanobipentacenequinodimethane
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              15310
_journal_paper_doi               10.1039/c3ra41914b
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C58 H40 N4, 2(C H Cl3)'
_chemical_formula_sum            'C60 H42 Cl6 N4'
_chemical_formula_weight         1031.68
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4912(6)
_cell_length_b                   12.3477(4)
_cell_length_c                   23.7674(8)
_cell_measurement_reflns_used    18481
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      3.22
_cell_volume                     5124.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35665
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_correction_T_min  0.9453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0685
_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)+(0.1110P)²+9.2306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.1949
_reflns_number_gt                3939
_reflns_number_total             4681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra41914b.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7239085
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cl1 Cl 0.40106(14) 0.3633(2) 0.07061(11) 0.0732(6) Uani 0.688(4) 1 d P A 1
Cl2 Cl 0.47751(13) 0.53626(12) 0.13127(8) 0.0813(7) Uani 0.688(4) 1 d P A 1
Cl3 Cl 0.4765(2) 0.32611(17) 0.18069(7) 0.0936(9) Uani 0.688(4) 1 d P A 1
C30 C 0.4753(8) 0.3970(9) 0.1152(5) 0.048(2) Uani 0.688(4) 1 d P A 1
H30 H 0.5236 0.3787 0.0966 0.057 Uiso 0.688(4) 1 calc PR A 1
Cl4 Cl 0.4328(2) 0.2785(4) 0.17756(14) 0.0646(12) Uani 0.312(4) 1 d P A 2
Cl5 Cl 0.3894(3) 0.4087(5) 0.0840(3) 0.0801(15) Uani 0.312(4) 1 d P A 2
Cl6 Cl 0.5213(2) 0.4660(5) 0.1536(2) 0.105(2) Uani 0.312(4) 1 d P A 2
C31 C 0.4724(14) 0.370(2) 0.1285(11) 0.059(8) Uani 0.312(4) 1 d P A 2
H31 H 0.5063 0.3260 0.1047 0.071 Uiso 0.312(4) 1 calc PR A 2
N1 N 0.21406(13) -0.19956(17) -0.11736(9) 0.0363(5) Uani 1 1 d . . .
N2 N 0.09380(13) -0.19429(18) 0.03183(10) 0.0403(6) Uani 1 1 d . . .
C1 C 0.48000(15) -0.0408(2) -0.11916(11) 0.0371(6) Uani 1 1 d . . .
H1 H 0.4696 -0.1199 -0.1244 0.044 Uiso 1 1 calc R . .
C2 C 0.41837(13) 0.0154(2) -0.08789(10) 0.0281(5) Uani 1 1 d . . .
C3 C 0.35771(13) -0.03427(19) -0.06416(9) 0.0254(5) Uani 1 1 d . . .
H3 H 0.3496 -0.1099 -0.0688 0.031 Uiso 1 1 calc R . .
C4 C 0.30761(12) 0.02818(18) -0.03288(9) 0.0222(5) Uani 1 1 d . . .
C5 C 0.24740(13) -0.02206(17) -0.00065(9) 0.0224(5) Uani 1 1 d . . .
C6 C 0.23806(12) 0.02812(18) 0.05509(9) 0.0220(5) Uani 1 1 d . . .
C7 C 0.22624(13) -0.03319(19) 0.10352(10) 0.0249(5) Uani 1 1 d . . .
H7 H 0.2181 -0.1091 0.1005 0.030 Uiso 1 1 calc R . .
C8 C 0.22643(14) 0.0166(2) 0.15530(10) 0.0283(5) Uani 1 1 d . . .
C9 C 0.21877(17) -0.0378(2) 0.21164(11) 0.0394(6) Uani 1 1 d . . .
H9 H 0.2095 -0.1174 0.2080 0.047 Uiso 1 1 calc R . .
C10 C 0.15405(19) 0.0209(3) 0.24050(12) 0.0540(9) Uani 1 1 d . . .
H10 H 0.1110 -0.0153 0.2544 0.065 Uiso 1 1 calc R . .
C11 C 0.16501(19) 0.1325(3) 0.24421(12) 0.0512(8) Uani 1 1 d . . .
H11 H 0.1298 0.1808 0.2601 0.061 Uiso 1 1 calc R . .
C12 C 0.24004(16) 0.1687(2) 0.21989(10) 0.0370(6) Uani 1 1 d . . .
H12 H 0.2478 0.2488 0.2226 0.044 Uiso 1 1 calc R . .
C13 C 0.23831(13) 0.1287(2) 0.15986(10) 0.0276(5) Uani 1 1 d . . .
C14 C 0.24896(13) 0.19023(19) 0.11246(10) 0.0258(5) Uani 1 1 d . . .
H14 H 0.2564 0.2662 0.1159 0.031 Uiso 1 1 calc R . .
C15 C 0.24889(12) 0.14110(17) 0.05937(9) 0.0223(5) Uani 1 1 d . . .
C16 C 0.26522(12) 0.20097(18) 0.00722(9) 0.0222(5) Uani 1 1 d . . .
C17 C 0.31899(12) 0.14013(18) -0.02727(9) 0.0235(5) Uani 1 1 d . . .
C18 C 0.38183(13) 0.18861(19) -0.05114(10) 0.0264(5) Uani 1 1 d . . .
H18 H 0.3906 0.2641 -0.0468 0.032 Uiso 1 1 calc R . .
C19 C 0.43098(14) 0.1263(2) -0.08103(10) 0.0289(5) Uani 1 1 d . . .
C20 C 0.50355(15) 0.1644(2) -0.10642(12) 0.0389(6) Uani 1 1 d . . .
H20 H 0.5118 0.2442 -0.1020 0.047 Uiso 1 1 calc R . .
C21 C 0.49828(17) 0.1288(4) -0.16834(13) 0.0571(10) Uani 1 1 d . . .
H21 H 0.5029 0.1773 -0.1990 0.068 Uiso 1 1 calc R . .
C22 C 0.48607(17) 0.0180(3) -0.17494(12) 0.0532(9) Uani 1 1 d . . .
H22 H 0.4820 -0.0171 -0.2105 0.064 Uiso 1 1 calc R . .
C23 C 0.55625(15) -0.0194(2) -0.08538(12) 0.0384(6) Uani 1 1 d . . .
H23A H 0.5551 -0.0542 -0.0479 0.046 Uiso 1 1 calc R . .
H23B H 0.5988 -0.0518 -0.1053 0.046 Uiso 1 1 calc R . .
C24 C 0.56968(14) 0.0972(2) -0.07818(12) 0.0351(6) Uani 1 1 d . . .
H24A H 0.6183 0.1171 -0.0949 0.042 Uiso 1 1 calc R . .
H24B H 0.5748 0.1146 -0.0375 0.042 Uiso 1 1 calc R . .
C25 C 0.29245(19) -0.0116(3) 0.24771(12) 0.0463(7) Uani 1 1 d . . .
H25A H 0.2889 -0.0430 0.2858 0.056 Uiso 1 1 calc R . .
H25B H 0.3368 -0.0452 0.2304 0.056 Uiso 1 1 calc R . .
C26 C 0.30442(19) 0.1047(2) 0.25240(12) 0.0447(7) Uani 1 1 d . . .
H26A H 0.3543 0.1235 0.2373 0.054 Uiso 1 1 calc R . .
H26B H 0.3063 0.1258 0.2926 0.054 Uiso 1 1 calc R . .
C27 C 0.20499(13) -0.10825(18) -0.01983(10) 0.0250(5) Uani 1 1 d . . .
C28 C 0.21163(14) -0.15694(19) -0.07477(10) 0.0279(5) Uani 1 1 d . . .
C29 C 0.14376(14) -0.15444(19) 0.01014(10) 0.0295(5) Uani 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'
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'
Cl Cl 0.1484 0.1585 '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
Cl1 C30 Cl2 112.6(6) .
Cl1 C30 Cl3 113.5(7) .
Cl2 C30 Cl3 106.9(6) .
Cl1 C30 H30 107.9 .
Cl2 C30 H30 107.9 .
Cl3 C30 H30 107.9 .
Cl6 C31 Cl4 117.0(16) .
Cl6 C31 Cl5 114.9(15) .
Cl4 C31 Cl5 102.8(13) .
Cl6 C31 H31 107.2 .
Cl4 C31 H31 107.2 .
Cl5 C31 H31 107.2 .
C2 C1 C22 107.3(2) .
C2 C1 C23 106.6(2) .
C22 C1 C23 105.7(2) .
C2 C1 H1 112.3 .
C22 C1 H1 112.3 .
C23 C1 H1 112.3 .
C3 C2 C19 120.7(2) .
C3 C2 C1 125.9(2) .
C19 C2 C1 113.3(2) .
C2 C3 C4 119.4(2) .
C2 C3 H3 120.3 .
C4 C3 H3 120.3 .
C17 C4 C3 120.0(2) .
C17 C4 C5 117.85(19) .
C3 C4 C5 121.9(2) .
C27 C5 C4 123.1(2) .
C27 C5 C6 122.8(2) .
C4 C5 C6 114.08(19) .
C7 C6 C15 120.0(2) .
C7 C6 C5 122.5(2) .
C15 C6 C5 117.21(19) .
C8 C7 C6 120.0(2) .
C8 C7 H7 120.0 .
C6 C7 H7 120.0 .
C7 C8 C13 120.2(2) .
C7 C8 C9 126.8(2) .
C13 C8 C9 113.0(2) .
C8 C9 C10 106.9(2) .
C8 C9 C25 106.6(2) .
C10 C9 C25 105.5(2) .
C8 C9 H9 112.4 .
C10 C9 H9 112.4 .
C25 C9 H9 112.4 .
C11 C10 C9 113.1(3) .
C11 C10 H10 123.5 .
C9 C10 H10 123.5 .
C10 C11 C12 112.5(3) .
C10 C11 H11 123.8 .
C12 C11 H11 123.8 .
C13 C12 C11 106.9(2) .
C13 C12 C26 106.3(2) .
C11 C12 C26 106.1(2) .
C13 C12 H12 112.4 .
C11 C12 H12 112.4 .
C26 C12 H12 112.4 .
C14 C13 C8 120.4(2) .
C14 C13 C12 126.6(2) .
C8 C13 C12 113.0(2) .
C13 C14 C15 120.3(2) .
C13 C14 H14 119.9 .
C15 C14 H14 119.9 .
C14 C15 C6 119.1(2) .
C14 C15 C16 123.1(2) .
C6 C15 C16 117.62(19) .
C16 C16 C15 124.3(3) 7
C16 C16 C17 124.2(3) 7
C15 C16 C17 111.53(18) .
C18 C17 C4 119.6(2) .
C18 C17 C16 122.9(2) .
C4 C17 C16 117.4(2) .
C19 C18 C17 119.8(2) .
C19 C18 H18 120.1 .
C17 C18 H18 120.1 .
C18 C19 C2 120.6(2) .
C18 C19 C20 126.4(2) .
C2 C19 C20 112.9(2) .
C19 C20 C21 106.8(2) .
C19 C20 C24 106.5(2) .
C21 C20 C24 105.4(2) .
C19 C20 H20 112.5 .
C21 C20 H20 112.5 .
C24 C20 H20 112.5 .
C22 C21 C20 113.0(3) .
C22 C21 H21 123.5 .
C20 C21 H21 123.5 .
C21 C22 C1 112.9(3) .
C21 C22 H22 123.5 .
C1 C22 H22 123.5 .
C24 C23 C1 111.0(2) .
C24 C23 H23A 109.4 .
C1 C23 H23A 109.4 .
C24 C23 H23B 109.4 .
C1 C23 H23B 109.4 .
H23A C23 H23B 108.0 .
C23 C24 C20 111.4(2) .
C23 C24 H24A 109.3 .
C20 C24 H24A 109.3 .
C23 C24 H24B 109.3 .
C20 C24 H24B 109.3 .
H24A C24 H24B 108.0 .
C26 C25 C9 111.2(2) .
C26 C25 H25A 109.4 .
C9 C25 H25A 109.4 .
C26 C25 H25B 109.4 .
C9 C25 H25B 109.4 .
H25A C25 H25B 108.0 .
C25 C26 C12 111.6(2) .
C25 C26 H26A 109.3 .
C12 C26 H26A 109.3 .
C25 C26 H26B 109.3 .
C12 C26 H26B 109.3 .
H26A C26 H26B 108.0 .
C5 C27 C29 123.5(2) .
C5 C27 C28 123.8(2) .
C29 C27 C28 112.5(2) .
N1 C28 C27 176.3(3) .
N2 C29 C27 176.7(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C30 1.681(13) .
Cl2 C30 1.762(12) .
Cl3 C30 1.784(10) .
C30 H30 1.0000 .
Cl4 C31 1.79(2) .
Cl5 C31 1.81(2) .
Cl6 C31 1.56(3) .
C31 H31 1.0000 .
N1 C28 1.144(3) .
N2 C29 1.151(3) .
C1 C2 1.513(3) .
C1 C22 1.521(4) .
C1 C23 1.540(4) .
C1 H1 1.0000 .
C2 C3 1.374(3) .
C2 C19 1.396(4) .
C3 C4 1.411(3) .
C3 H3 0.9500 .
C4 C17 1.402(3) .
C4 C5 1.474(3) .
C5 C27 1.361(3) .
C5 C6 1.480(3) .
C6 C7 1.403(3) .
C6 C15 1.411(3) .
C7 C8 1.375(3) .
C7 H7 0.9500 .
C8 C13 1.404(4) .
C8 C9 1.511(3) .
C9 C10 1.538(4) .
C9 C25 1.540(4) .
C9 H9 1.0000 .
C10 C11 1.393(5) .
C10 H10 0.9500 .
C11 C12 1.531(4) .
C11 H11 0.9500 .
C12 C13 1.508(3) .
C12 C26 1.546(4) .
C12 H12 1.0000 .
C13 C14 1.380(3) .
C14 C15 1.400(3) .
C14 H14 0.9500 .
C15 C16 1.485(3) .
C16 C16 1.359(4) 7
C16 C17 1.487(3) .
C17 C18 1.400(3) .
C18 C19 1.381(3) .
C18 H18 0.9500 .
C19 C20 1.512(3) .
C20 C21 1.533(4) .
C20 C24 1.545(4) .
C20 H20 1.0000 .
C21 C22 1.392(6) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.467(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.455(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C29 1.438(3) .
C27 C28 1.448(3) .
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_4
C22 C1 C2 C3 129.4(3) . .
C23 C1 C2 C3 -117.8(3) . .
C22 C1 C2 C19 -55.0(3) . .
C23 C1 C2 C19 57.8(3) . .
C19 C2 C3 C4 0.4(3) . .
C1 C2 C3 C4 175.7(2) . .
C2 C3 C4 C17 1.4(3) . .
C2 C3 C4 C5 -172.3(2) . .
C17 C4 C5 C27 146.8(2) . .
C3 C4 C5 C27 -39.4(3) . .
C17 C4 C5 C6 -34.4(3) . .
C3 C4 C5 C6 139.4(2) . .
C27 C5 C6 C7 40.2(3) . .
C4 C5 C6 C7 -138.6(2) . .
C27 C5 C6 C15 -145.8(2) . .
C4 C5 C6 C15 35.4(3) . .
C15 C6 C7 C8 -1.0(3) . .
C5 C6 C7 C8 172.8(2) . .
C6 C7 C8 C13 0.1(3) . .
C6 C7 C8 C9 -176.6(2) . .
C7 C8 C9 C10 -127.9(3) . .
C13 C8 C9 C10 55.2(3) . .
C7 C8 C9 C25 119.6(3) . .
C13 C8 C9 C25 -57.3(3) . .
C8 C9 C10 C11 -54.1(3) . .
C25 C9 C10 C11 59.1(3) . .
C9 C10 C11 C12 -1.5(4) . .
C10 C11 C12 C13 56.4(3) . .
C10 C11 C12 C26 -56.8(3) . .
C7 C8 C13 C14 0.8(4) . .
C9 C8 C13 C14 177.9(2) . .
C7 C8 C13 C12 -177.5(2) . .
C9 C8 C13 C12 -0.4(3) . .
C11 C12 C13 C14 126.3(3) . .
C26 C12 C13 C14 -120.7(3) . .
C11 C12 C13 C8 -55.5(3) . .
C26 C12 C13 C8 57.5(3) . .
C8 C13 C14 C15 -0.7(3) . .
C12 C13 C14 C15 177.4(2) . .
C13 C14 C15 C6 -0.2(3) . .
C13 C14 C15 C16 -175.7(2) . .
C7 C6 C15 C14 1.1(3) . .
C5 C6 C15 C14 -173.0(2) . .
C7 C6 C15 C16 176.85(19) . .
C5 C6 C15 C16 2.7(3) . .
C14 C15 C16 C16 -45.4(4) . 7
C6 C15 C16 C16 139.0(3) . 7
C14 C15 C16 C17 134.7(2) . .
C6 C15 C16 C17 -40.9(3) . .
C3 C4 C17 C18 -2.3(3) . .
C5 C4 C17 C18 171.6(2) . .
C3 C4 C17 C16 -178.7(2) . .
C5 C4 C17 C16 -4.8(3) . .
C16 C16 C17 C18 45.8(4) 7 .
C15 C16 C17 C18 -134.2(2) . .
C16 C16 C17 C4 -137.9(3) 7 .
C15 C16 C17 C4 42.1(3) . .
C4 C17 C18 C19 1.5(3) . .
C16 C17 C18 C19 177.7(2) . .
C17 C18 C19 C2 0.3(4) . .
C17 C18 C19 C20 -176.2(2) . .
C3 C2 C19 C18 -1.2(4) . .
C1 C2 C19 C18 -177.1(2) . .
C3 C2 C19 C20 175.7(2) . .
C1 C2 C19 C20 -0.1(3) . .
C18 C19 C20 C21 -128.3(3) . .
C2 C19 C20 C21 55.0(3) . .
C18 C19 C20 C24 119.5(3) . .
C2 C19 C20 C24 -57.2(3) . .
C19 C20 C21 C22 -55.4(3) . .
C24 C20 C21 C22 57.6(3) . .
C20 C21 C22 C1 0.6(4) . .
C2 C1 C22 C21 54.4(3) . .
C23 C1 C22 C21 -59.1(3) . .
C2 C1 C23 C24 -56.4(3) . .
C22 C1 C23 C24 57.5(3) . .
C1 C23 C24 C20 0.1(3) . .
C19 C20 C24 C23 56.3(3) . .
C21 C20 C24 C23 -56.9(3) . .
C8 C9 C25 C26 56.4(3) . .
C10 C9 C25 C26 -57.0(3) . .
C9 C25 C26 C12 -0.1(4) . .
C13 C12 C26 C25 -56.4(3) . .
C11 C12 C26 C25 57.1(3) . .
C4 C5 C27 C29 -176.9(2) . .
C6 C5 C27 C29 4.3(4) . .
C4 C5 C27 C28 -3.0(4) . .
C6 C5 C27 C28 178.3(2) . .
C5 C27 C28 N1 176(100) . .
C29 C27 C28 N1 -9(4) . .
C5 C27 C29 N2 169(5) . .
C28 C27 C29 N2 -5(5) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168340699
