#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:08:57 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272568 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565715.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_1565715
loop_
_publ_author_name
'Shang, Qian'
'Tang, Haifang'
'Liu, Yongping'
'Yin, MingMing'
'Su, Lebin'
'Xie, Shimin'
'Liu, Lixin'
'Yang, Wen'
'Chen, Yi'
'Dong, Jianyu'
'Zhou, Yongbo'
'Yin, Shuang-Feng'
_publ_section_title
;
 Cu(i) catalysis for selective condensation/bicycloaromatization of two
 different arylalkynes: direct and general construction of functionalized
 C-N axial biaryl compounds.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              263
_journal_page_last               273
_journal_paper_doi               10.1039/d1sc03865f
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C31 H20 N2'
_chemical_formula_weight         420.49
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-05-10 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.009(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4424(11)
_cell_length_b                   17.3145(11)
_cell_length_c                   7.3180(5)
_cell_measurement_reflns_used    4097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.35
_cell_volume                     2333.6(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            22244
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0393
_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)+(0.0288P)²+1.0649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                3791
_reflns_number_total             4097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1sc03865f2.cif
_cod_data_source_block           zzz
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1565715.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1565715
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N2 N 0.42207(10) 0.19335(11) -0.4308(3) 0.0689(5) Uani 1 1 d . . .
N1 N 0.16614(6) 0.07110(6) 0.32945(16) 0.0297(3) Uani 1 1 d . . .
C23 C 0.25025(8) -0.01960(8) 0.47413(19) 0.0316(3) Uani 1 1 d . . .
H23 H 0.2619 0.0181 0.5614 0.038 Uiso 1 1 calc R . .
C22 C 0.20177(7) -0.00270(8) 0.33232(19) 0.0286(3) Uani 1 1 d . . .
C21 C 0.18095(8) -0.05850(8) 0.19741(18) 0.0302(3) Uani 1 1 d . . .
C25 C 0.26583(8) -0.14745(8) 0.3587(2) 0.0360(3) Uani 1 1 d . . .
H25 H 0.2884 -0.1955 0.3655 0.043 Uiso 1 1 calc R . .
C20 C 0.21485(8) -0.13241(8) 0.2129(2) 0.0342(3) Uani 1 1 d . . .
C16 C 0.12731(8) -0.04577(9) 0.05552(19) 0.0349(3) Uani 1 1 d . . .
H16 H 0.1052 0.0023 0.0435 0.042 Uiso 1 1 calc R . .
C6 C 0.10774(7) 0.08552(8) 0.43747(19) 0.0305(3) Uani 1 1 d . . .
C24 C 0.28322(8) -0.09351(8) 0.4909(2) 0.0342(3) Uani 1 1 d . . .
C1 C 0.08645(8) 0.04634(9) 0.5913(2) 0.0351(3) Uani 1 1 d . . .
H1 H 0.1118 0.0033 0.6363 0.042 Uiso 1 1 calc R . .
C5 C 0.06968(8) 0.15029(8) 0.3645(2) 0.0336(3) Uani 1 1 d . . .
C19 C 0.19345(10) -0.19025(9) 0.0843(2) 0.0440(4) Uani 1 1 d . . .
H19 H 0.2154 -0.2386 0.0918 0.053 Uiso 1 1 calc R . .
C10 C 0.20112(9) 0.16005(8) -0.1209(2) 0.0383(3) Uani 1 1 d . . .
H10 H 0.1525 0.1696 -0.1533 0.046 Uiso 1 1 calc R . .
C9 C 0.22034(8) 0.13152(8) 0.0535(2) 0.0346(3) Uani 1 1 d . . .
C26 C 0.33385(9) -0.11112(9) 0.6495(2) 0.0404(4) Uani 1 1 d . . .
C8 C 0.16417(8) 0.12557(8) 0.1874(2) 0.0327(3) Uani 1 1 d . . .
C2 C 0.02623(8) 0.07369(9) 0.6747(2) 0.0392(4) Uani 1 1 d . . .
H2 H 0.0109 0.0489 0.7785 0.047 Uiso 1 1 calc R . .
C13 C 0.34570(9) 0.12908(10) -0.0273(2) 0.0464(4) Uani 1 1 d . . .
H13 H 0.3942 0.1180 0.0034 0.056 Uiso 1 1 calc R . .
C7 C 0.10648(8) 0.17396(8) 0.2076(2) 0.0367(3) Uani 1 1 d . . .
H7 H 0.0935 0.2153 0.1317 0.044 Uiso 1 1 calc R . .
C14 C 0.29339(9) 0.11545(9) 0.0975(2) 0.0418(4) Uani 1 1 d . . .
H14 H 0.3070 0.0953 0.2120 0.050 Uiso 1 1 calc R . .
C11 C 0.25285(9) 0.17435(9) -0.2457(2) 0.0421(4) Uani 1 1 d . . .
H11 H 0.2393 0.1939 -0.3608 0.050 Uiso 1 1 calc R . .
C4 C 0.00844(8) 0.17637(9) 0.4531(2) 0.0395(4) Uani 1 1 d . . .
H4 H -0.0177 0.2190 0.4087 0.047 Uiso 1 1 calc R . .
C18 C 0.14126(10) -0.17616(10) -0.0505(2) 0.0477(4) Uani 1 1 d . . .
H18 H 0.1279 -0.2149 -0.1336 0.057 Uiso 1 1 calc R . .
C3 C -0.01232(8) 0.13807(9) 0.6063(2) 0.0403(4) Uani 1 1 d . . .
H3 H -0.0527 0.1552 0.6656 0.048 Uiso 1 1 calc R . .
C17 C 0.10773(9) -0.10374(10) -0.0643(2) 0.0433(4) Uani 1 1 d . . .
H17 H 0.0718 -0.0949 -0.1558 0.052 Uiso 1 1 calc R . .
C30 C 0.36924(10) -0.09767(13) 0.9699(3) 0.0593(5) Uani 1 1 d . . .
H30 H 0.3611 -0.0769 1.0842 0.071 Uiso 1 1 calc R . .
C12 C 0.32575(9) 0.15936(9) -0.1984(2) 0.0423(4) Uani 1 1 d . . .
C31 C 0.32250(9) -0.08033(11) 0.8210(2) 0.0474(4) Uani 1 1 d . . .
H31 H 0.2832 -0.0478 0.8361 0.057 Uiso 1 1 calc R . .
C15 C 0.37993(10) 0.17746(10) -0.3270(3) 0.0518(4) Uani 1 1 d . . .
C28 C 0.44021(12) -0.17586(13) 0.7797(3) 0.0710(6) Uani 1 1 d . . .
H28 H 0.4803 -0.2075 0.7651 0.085 Uiso 1 1 calc R . .
C27 C 0.39347(10) -0.15946(11) 0.6309(3) 0.0563(5) Uani 1 1 d . . .
H27 H 0.4019 -0.1808 0.5173 0.068 Uiso 1 1 calc R . .
C29 C 0.42794(11) -0.14587(14) 0.9485(3) 0.0687(6) Uani 1 1 d . . .
H29 H 0.4590 -0.1579 1.0486 0.082 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'
N N 0.0061 0.0033 '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
C6 N1 C8 108.03(11) . . ?
C6 N1 C22 121.22(11) . . ?
C8 N1 C22 127.09(12) . . ?
C22 C23 C24 121.28(13) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C22 C21 121.67(13) . . ?
C23 C22 N1 118.85(12) . . ?
C21 C22 N1 119.23(12) . . ?
C16 C21 C22 123.93(13) . . ?
C16 C21 C20 119.02(13) . . ?
C22 C21 C20 117.00(13) . . ?
C24 C25 C20 122.06(13) . . ?
C24 C25 H25 119.0 . . ?
C20 C25 H25 119.0 . . ?
C25 C20 C19 121.62(14) . . ?
C25 C20 C21 119.88(13) . . ?
C19 C20 C21 118.43(15) . . ?
C17 C16 C21 120.48(15) . . ?
C17 C16 H16 119.8 . . ?
C21 C16 H16 119.8 . . ?
C1 C6 N1 129.27(13) . . ?
C1 C6 C5 122.57(13) . . ?
N1 C6 C5 108.16(12) . . ?
C25 C24 C23 118.05(14) . . ?
C25 C24 C26 121.79(14) . . ?
C23 C24 C26 120.14(14) . . ?
C2 C1 C6 117.36(14) . . ?
C2 C1 H1 121.3 . . ?
C6 C1 H1 121.3 . . ?
C4 C5 C6 118.41(14) . . ?
C4 C5 C7 135.04(14) . . ?
C6 C5 C7 106.55(13) . . ?
C18 C19 C20 121.04(15) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C11 C10 C9 121.21(15) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C14 C9 C10 118.45(14) . . ?
C14 C9 C8 122.60(14) . . ?
C10 C9 C8 118.76(14) . . ?
C31 C26 C27 118.40(16) . . ?
C31 C26 C24 120.65(14) . . ?
C27 C26 C24 120.94(16) . . ?
C7 C8 N1 108.78(13) . . ?
C7 C8 C9 127.55(13) . . ?
N1 C8 C9 123.42(13) . . ?
C1 C2 C3 121.38(15) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C14 C13 C12 119.91(16) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C7 C5 108.47(13) . . ?
C8 C7 H7 125.8 . . ?
C5 C7 H7 125.8 . . ?
C13 C14 C9 120.79(15) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C10 C11 C12 119.61(15) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C3 C4 C5 119.10(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C19 C18 C17 120.34(14) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C4 C3 C2 121.18(14) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C16 C17 C18 120.67(16) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C29 C30 C31 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C13 C12 C11 120.00(15) . . ?
C13 C12 C15 120.68(16) . . ?
C11 C12 C15 119.30(16) . . ?
C30 C31 C26 120.66(17) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
N2 C15 C12 178.3(2) . . ?
C29 C28 C27 120.46(19) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C28 C29 C30 119.89(18) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
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
N2 C15 1.148(2) . ?
N1 C6 1.3916(18) . ?
N1 C8 1.4024(18) . ?
N1 C22 1.4365(17) . ?
C23 C22 1.366(2) . ?
C23 C24 1.419(2) . ?
C23 H23 0.9300 . ?
C22 C21 1.4198(19) . ?
C21 C16 1.413(2) . ?
C21 C20 1.426(2) . ?
C25 C24 1.370(2) . ?
C25 C20 1.409(2) . ?
C25 H25 0.9300 . ?
C20 C19 1.416(2) . ?
C16 C17 1.368(2) . ?
C16 H16 0.9300 . ?
C6 C1 1.388(2) . ?
C6 C5 1.413(2) . ?
C24 C26 1.483(2) . ?
C1 C2 1.379(2) . ?
C1 H1 0.9300 . ?
C5 C4 1.406(2) . ?
C5 C7 1.424(2) . ?
C19 C18 1.363(3) . ?
C19 H19 0.9300 . ?
C10 C11 1.377(2) . ?
C10 C9 1.397(2) . ?
C10 H10 0.9300 . ?
C9 C14 1.397(2) . ?
C9 C8 1.467(2) . ?
C26 C31 1.389(2) . ?
C26 C27 1.394(2) . ?
C8 C7 1.368(2) . ?
C2 C3 1.401(2) . ?
C2 H2 0.9300 . ?
C13 C14 1.383(2) . ?
C13 C12 1.389(2) . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
C11 C12 1.395(2) . ?
C11 H11 0.9300 . ?
C4 C3 1.374(2) . ?
C4 H4 0.9300 . ?
C18 C17 1.399(3) . ?
C18 H18 0.9300 . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C30 C29 1.382(3) . ?
C30 C31 1.386(2) . ?
C30 H30 0.9300 . ?
C12 C15 1.442(2) . ?
C31 H31 0.9300 . ?
C28 C29 1.370(3) . ?
C28 C27 1.383(3) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
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
C24 C23 C22 C21 1.3(2) . . . . ?
C24 C23 C22 N1 175.54(12) . . . . ?
C6 N1 C22 C23 -78.61(17) . . . . ?
C8 N1 C22 C23 125.60(15) . . . . ?
C6 N1 C22 C21 95.76(15) . . . . ?
C8 N1 C22 C21 -60.03(18) . . . . ?
C23 C22 C21 C16 175.35(13) . . . . ?
N1 C22 C21 C16 1.1(2) . . . . ?
C23 C22 C21 C20 -2.11(19) . . . . ?
N1 C22 C21 C20 -176.32(12) . . . . ?
C24 C25 C20 C19 -175.48(14) . . . . ?
C24 C25 C20 C21 1.5(2) . . . . ?
C16 C21 C20 C25 -176.86(13) . . . . ?
C22 C21 C20 C25 0.73(19) . . . . ?
C16 C21 C20 C19 0.23(19) . . . . ?
C22 C21 C20 C19 177.82(13) . . . . ?
C22 C21 C16 C17 -176.82(13) . . . . ?
C20 C21 C16 C17 0.6(2) . . . . ?
C8 N1 C6 C1 178.84(14) . . . . ?
C22 N1 C6 C1 19.0(2) . . . . ?
C8 N1 C6 C5 -1.02(15) . . . . ?
C22 N1 C6 C5 -160.89(12) . . . . ?
C20 C25 C24 C23 -2.4(2) . . . . ?
C20 C25 C24 C26 176.57(13) . . . . ?
C22 C23 C24 C25 1.0(2) . . . . ?
C22 C23 C24 C26 -178.00(13) . . . . ?
N1 C6 C1 C2 179.22(13) . . . . ?
C5 C6 C1 C2 -0.9(2) . . . . ?
C1 C6 C5 C4 0.8(2) . . . . ?
N1 C6 C5 C4 -179.30(12) . . . . ?
C1 C6 C5 C7 -179.20(13) . . . . ?
N1 C6 C5 C7 0.67(15) . . . . ?
C25 C20 C19 C18 176.48(14) . . . . ?
C21 C20 C19 C18 -0.6(2) . . . . ?
C11 C10 C9 C14 -1.9(2) . . . . ?
C11 C10 C9 C8 173.25(14) . . . . ?
C25 C24 C26 C31 -143.74(16) . . . . ?
C23 C24 C26 C31 35.2(2) . . . . ?
C25 C24 C26 C27 35.6(2) . . . . ?
C23 C24 C26 C27 -145.47(16) . . . . ?
C6 N1 C8 C7 0.98(15) . . . . ?
C22 N1 C8 C7 159.34(13) . . . . ?
C6 N1 C8 C9 175.64(13) . . . . ?
C22 N1 C8 C9 -26.0(2) . . . . ?
C14 C9 C8 C7 140.44(16) . . . . ?
C10 C9 C8 C7 -34.5(2) . . . . ?
C14 C9 C8 N1 -33.2(2) . . . . ?
C10 C9 C8 N1 151.88(14) . . . . ?
C6 C1 C2 C3 0.5(2) . . . . ?
N1 C8 C7 C5 -0.56(16) . . . . ?
C9 C8 C7 C5 -174.93(14) . . . . ?
C4 C5 C7 C8 179.90(16) . . . . ?
C6 C5 C7 C8 -0.07(16) . . . . ?
C12 C13 C14 C9 0.2(3) . . . . ?
C10 C9 C14 C13 1.4(2) . . . . ?
C8 C9 C14 C13 -173.52(15) . . . . ?
C9 C10 C11 C12 0.7(2) . . . . ?
C6 C5 C4 C3 -0.2(2) . . . . ?
C7 C5 C4 C3 179.80(16) . . . . ?
C20 C19 C18 C17 0.1(2) . . . . ?
C5 C4 C3 C2 -0.2(2) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C21 C16 C17 C18 -1.1(2) . . . . ?
C19 C18 C17 C16 0.8(2) . . . . ?
C14 C13 C12 C11 -1.4(2) . . . . ?
C14 C13 C12 C15 176.98(16) . . . . ?
C10 C11 C12 C13 1.0(2) . . . . ?
C10 C11 C12 C15 -177.46(15) . . . . ?
C29 C30 C31 C26 0.2(3) . . . . ?
C27 C26 C31 C30 -0.3(3) . . . . ?
C24 C26 C31 C30 179.07(16) . . . . ?
C13 C12 C15 N2 -146(8) . . . . ?
C11 C12 C15 N2 33(8) . . . . ?
C29 C28 C27 C26 1.1(3) . . . . ?
C31 C26 C27 C28 -0.3(3) . . . . ?
C24 C26 C27 C28 -179.69(18) . . . . ?
C27 C28 C29 C30 -1.2(3) . . . . ?
C31 C30 C29 C28 0.6(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 -0.009 111 34 ' '
2 0.500 1.000 0.488 111 34 ' '
