#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/23/1572306.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1572306
loop_
_publ_author_name
'Zhang, Kexin'
'Long, Sihui'
_publ_section_title
;
 4-[(2-Phenylethyl)amino]benzoic acid
;
_journal_coeditor_code           HB4476
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x240753
_journal_paper_doi               10.1107/S2414314624007533
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C15 H15 N O2'
_chemical_formula_moiety         'C15 H15 N O2'
_chemical_formula_sum            'C15 H15 N O2'
_chemical_formula_weight         241.28
_chemical_name_systematic
;
4-[(2-Phenylethyl)amino]benzoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.231(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.7698(7)
_cell_length_b                   6.6730(3)
_cell_length_c                   26.2392(12)
_cell_measurement_reflns_used    6437
_cell_measurement_temperature    305
_cell_measurement_theta_max      27.1570
_cell_measurement_theta_min      1.8790
_cell_volume                     2527.4(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      305
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.004
_diffrn_reflns_theta_min         1.888
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0816P)²+0.4926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                3944
_reflns_number_total             6498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb4476.cif
_cod_data_source_block           I
_cod_database_code               1572306
#BEGIN Tags that were not found in dictionaries:
_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   0.987
_shelx_estimated_absorpt_t_max   0.997
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.63928(9) 0.5549(2) 0.49996(5) 0.0608(4) Uani d 1 . .
H H1 0.661(2) 0.687(5) 0.4841(12) 0.139(12) Uiso d 1 . .
O O2 0.78373(9) 0.5311(2) 0.54712(6) 0.0623(4) Uani d 1 . .
N N1 0.62345(10) -0.2690(2) 0.62201(6) 0.0556(4) Uani d 1 . .
H H1A 0.670942 -0.343326 0.633528 0.067 Uiso calc 1 . .
C C1 0.67845(12) 0.2741(2) 0.55501(6) 0.0448(4) Uani d 1 . .
C C2 0.58830(12) 0.2008(3) 0.54624(7) 0.0475(4) Uani d 1 . .
H H2 0.540867 0.273251 0.525216 0.057 Uiso calc 1 . .
C C3 0.56779(12) 0.0226(3) 0.56814(7) 0.0473(4) Uani d 1 . .
H H3 0.506936 -0.022989 0.561997 0.057 Uiso calc 1 . .
C C4 0.63833(12) -0.0896(3) 0.59955(7) 0.0461(4) Uani d 1 . .
C C5 0.72918(12) -0.0169(3) 0.60742(8) 0.0575(5) Uani d 1 . .
H H5 0.777273 -0.090155 0.627617 0.069 Uiso calc 1 . .
C C6 0.74806(13) 0.1609(3) 0.58571(8) 0.0539(5) Uani d 1 . .
H H6 0.808861 0.206790 0.591675 0.065 Uiso calc 1 . .
C C7 0.70333(13) 0.4639(3) 0.53328(7) 0.0485(4) Uani d 1 . .
C C8 0.53414(12) -0.3427(3) 0.62782(7) 0.0523(4) Uani d 1 . .
H H8A 0.496079 -0.374358 0.593891 0.063 Uiso calc 1 . .
H H8B 0.502589 -0.241065 0.643982 0.063 Uiso calc 1 . .
C C9 0.54902(12) -0.5296(3) 0.66167(7) 0.0496(4) Uani d 1 . .
H H9A 0.567642 -0.638343 0.641589 0.060 Uiso calc 1 . .
H H9B 0.599654 -0.504918 0.691190 0.060 Uiso calc 1 . .
C C10 0.46542(11) -0.5960(2) 0.68191(6) 0.0439(4) Uani d 1 . .
C C11 0.43655(13) -0.4860(3) 0.72026(7) 0.0554(5) Uani d 1 . .
H H11 0.466372 -0.366526 0.731813 0.067 Uiso calc 1 . .
C C12 0.36428(14) -0.5512(4) 0.74149(8) 0.0678(6) Uani d 1 . .
H H12 0.345739 -0.476165 0.767353 0.081 Uiso calc 1 . .
C C13 0.31917(13) -0.7279(4) 0.72450(9) 0.0671(6) Uani d 1 . .
H H13 0.270503 -0.772369 0.738992 0.080 Uiso calc 1 . .
C C14 0.34607(13) -0.8363(3) 0.68665(8) 0.0629(5) Uani d 1 . .
H H14 0.315378 -0.954661 0.674913 0.075 Uiso calc 1 . .
C C15 0.41898(12) -0.7717(3) 0.66540(7) 0.0525(4) Uani d 1 . .
H H15 0.437040 -0.847735 0.639567 0.063 Uiso calc 1 . .
O O3 0.84499(10) 0.8497(2) 0.50638(6) 0.0662(4) Uani d 1 . .
H H3A 0.822533 0.751596 0.517918 0.099 Uiso calc 1 . .
O O4 0.69836(10) 0.8856(2) 0.46252(6) 0.0632(4) Uani d 1 . .
N N2 0.87828(12) 1.6586(3) 0.38333(7) 0.0675(5) Uani d 1 . .
H H2A 0.833024 1.729992 0.366770 0.081 Uiso calc 1 . .
C C16 0.78021(12) 0.9463(3) 0.47444(7) 0.0496(4) Uani d 1 . .
C C17 0.80772(12) 1.1332(3) 0.45255(7) 0.0466(4) Uani d 1 . .
C C18 0.74220(12) 1.2459(3) 0.41908(7) 0.0538(4) Uani d 1 . .
H H18 0.680858 1.203340 0.411462 0.065 Uiso calc 1 . .
C C19 0.76571(13) 1.4194(3) 0.39684(8) 0.0588(5) Uani d 1 . .
H H19 0.720120 1.493054 0.374767 0.071 Uiso calc 1 . .
C C20 0.85731(12) 1.4864(3) 0.40705(7) 0.0506(4) Uani d 1 . .
C C21 0.92346(13) 1.3758(3) 0.44124(7) 0.0563(5) Uani d 1 . .
H H21 0.984766 1.418640 0.449118 0.068 Uiso calc 1 . .
C C22 0.89844(13) 1.2027(3) 0.46351(7) 0.0552(5) Uani d 1 . .
H H22 0.943452 1.130779 0.486442 0.066 Uiso calc 1 . .
C C23 0.97058(16) 1.7271(4) 0.38434(9) 0.0814(7) Uani d 1 . .
H H23A 1.001736 1.630511 0.366397 0.098 Uiso calc 1 . .
H H23B 1.004391 1.734502 0.420262 0.098 Uiso calc 1 . .
C C24 0.9728(2) 1.9283(5) 0.35931(10) 0.1036(10) Uani d 1 . .
H H24A 1.037110 1.966035 0.362182 0.124 Uiso calc 1 . .
H H24B 0.945471 2.025064 0.379169 0.124 Uiso calc 1 . .
C C25 0.92401(13) 1.9459(3) 0.30261(8) 0.0552(5) Uani d 1 . .
C C26 0.86614(18) 2.1100(4) 0.28705(13) 0.0890(9) Uani d 1 . .
H H26 0.854239 2.202736 0.311259 0.107 Uiso calc 1 . .
C C27 0.82450(17) 2.1318(4) 0.23115(15) 0.0942(9) Uani d 1 . .
H H27 0.785947 2.239475 0.219054 0.113 Uiso calc 1 . .
C C28 0.84354(17) 1.9928(5) 0.19821(11) 0.0813(7) Uani d 1 . .
H H28 0.818089 2.005214 0.162771 0.098 Uiso calc 1 . .
C C29 0.89698(17) 1.8403(5) 0.21468(11) 0.0843(7) Uani d 1 . .
H H29 0.908093 1.745809 0.190688 0.101 Uiso calc 1 . .
C C30 0.93649(15) 1.8160(3) 0.26544(9) 0.0701(6) Uani d 1 . .
H H30 0.974023 1.704664 0.275262 0.084 Uiso calc 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 O1 H1 . . 114.6(18) ?
C4 N1 H1A . . 117.5 ?
C4 N1 C8 . . 125.08(15) ?
C8 N1 H1A . . 117.5 ?
C2 C1 C7 . . 123.29(16) ?
C6 C1 C2 . . 118.06(16) ?
C6 C1 C7 . . 118.65(16) ?
C1 C2 H2 . . 119.3 ?
C3 C2 C1 . . 121.34(16) ?
C3 C2 H2 . . 119.3 ?
C2 C3 H3 . . 119.9 ?
C2 C3 C4 . . 120.23(16) ?
C4 C3 H3 . . 119.9 ?
N1 C4 C3 . . 123.51(16) ?
N1 C4 C5 . . 118.33(16) ?
C5 C4 C3 . . 118.14(16) ?
C4 C5 H5 . . 119.6 ?
C6 C5 C4 . . 120.78(17) ?
C6 C5 H5 . . 119.6 ?
C1 C6 H6 . . 119.3 ?
C5 C6 C1 . . 121.43(17) ?
C5 C6 H6 . . 119.3 ?
O1 C7 C1 . . 117.37(16) ?
O2 C7 O1 . . 122.76(17) ?
O2 C7 C1 . . 119.88(16) ?
N1 C8 H8A . . 110.0 ?
N1 C8 H8B . . 110.0 ?
N1 C8 C9 . . 108.58(15) ?
H8A C8 H8B . . 108.4 ?
C9 C8 H8A . . 110.0 ?
C9 C8 H8B . . 110.0 ?
C8 C9 H9A . . 108.6 ?
C8 C9 H9B . . 108.6 ?
H9A C9 H9B . . 107.6 ?
C10 C9 C8 . . 114.73(14) ?
C10 C9 H9A . . 108.6 ?
C10 C9 H9B . . 108.6 ?
C11 C10 C9 . . 120.06(16) ?
C15 C10 C9 . . 121.85(17) ?
C15 C10 C11 . . 117.99(17) ?
C10 C11 H11 . . 119.6 ?
C12 C11 C10 . . 120.79(19) ?
C12 C11 H11 . . 119.6 ?
C11 C12 H12 . . 119.9 ?
C11 C12 C13 . . 120.1(2) ?
C13 C12 H12 . . 119.9 ?
C12 C13 H13 . . 120.1 ?
C14 C13 C12 . . 119.75(19) ?
C14 C13 H13 . . 120.1 ?
C13 C14 H14 . . 119.9 ?
C13 C14 C15 . . 120.25(19) ?
C15 C14 H14 . . 119.9 ?
C10 C15 C14 . . 121.07(19) ?
C10 C15 H15 . . 119.5 ?
C14 C15 H15 . . 119.5 ?
C16 O3 H3A . . 109.5 ?
C20 N2 H2A . . 117.8 ?
C20 N2 C23 . . 124.32(18) ?
C23 N2 H2A . . 117.8 ?
O3 C16 C17 . . 116.54(16) ?
O4 C16 O3 . . 122.73(17) ?
O4 C16 C17 . . 120.73(16) ?
C18 C17 C16 . . 119.79(16) ?
C18 C17 C22 . . 117.64(16) ?
C22 C17 C16 . . 122.56(16) ?
C17 C18 H18 . . 119.3 ?
C19 C18 C17 . . 121.49(17) ?
C19 C18 H18 . . 119.3 ?
C18 C19 H19 . . 119.7 ?
C18 C19 C20 . . 120.67(17) ?
C20 C19 H19 . . 119.7 ?
N2 C20 C19 . . 118.91(17) ?
N2 C20 C21 . . 122.79(17) ?
C21 C20 C19 . . 118.30(17) ?
C20 C21 H21 . . 119.9 ?
C22 C21 C20 . . 120.20(17) ?
C22 C21 H21 . . 119.9 ?
C17 C22 H22 . . 119.2 ?
C21 C22 C17 . . 121.67(17) ?
C21 C22 H22 . . 119.2 ?
N2 C23 H23A . . 109.0 ?
N2 C23 H23B . . 109.0 ?
N2 C23 C24 . . 112.8(2) ?
H23A C23 H23B . . 107.8 ?
C24 C23 H23A . . 109.0 ?
C24 C23 H23B . . 109.0 ?
C23 C24 H24A . . 108.1 ?
C23 C24 H24B . . 108.1 ?
C23 C24 C25 . . 116.8(2) ?
H24A C24 H24B . . 107.3 ?
C25 C24 H24A . . 108.1 ?
C25 C24 H24B . . 108.1 ?
C26 C25 C24 . . 118.9(2) ?
C30 C25 C24 . . 123.5(2) ?
C30 C25 C26 . . 117.5(2) ?
C25 C26 H26 . . 121.0 ?
C25 C26 C27 . . 118.0(2) ?
C27 C26 H26 . . 121.0 ?
C26 C27 H27 . . 120.8 ?
C28 C27 C26 . . 118.3(2) ?
C28 C27 H27 . . 120.8 ?
C27 C28 H28 . . 119.3 ?
C29 C28 C27 . . 121.5(3) ?
C29 C28 H28 . . 119.3 ?
C28 C29 H29 . . 119.1 ?
C28 C29 C30 . . 121.8(3) ?
C30 C29 H29 . . 119.1 ?
C25 C30 H30 . . 118.6 ?
C29 C30 C25 . . 122.8(2) ?
C29 C30 H30 . . 118.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 H1 . 1.05(4) ?
O1 C7 . 1.295(2) ?
O2 C7 . 1.249(2) ?
N1 H1A . 0.8600 ?
N1 C4 . 1.372(2) ?
N1 C8 . 1.446(2) ?
C1 C2 . 1.391(2) ?
C1 C6 . 1.387(2) ?
C1 C7 . 1.467(2) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.382(2) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.401(2) ?
C4 C5 . 1.400(2) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.370(3) ?
C6 H6 . 0.9300 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C8 C9 . 1.520(2) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C9 C10 . 1.510(2) ?
C10 C11 . 1.384(3) ?
C10 C15 . 1.381(2) ?
C11 H11 . 0.9300 ?
C11 C12 . 1.375(3) ?
C12 H12 . 0.9300 ?
C12 C13 . 1.381(3) ?
C13 H13 . 0.9300 ?
C13 C14 . 1.354(3) ?
C14 H14 . 0.9300 ?
C14 C15 . 1.382(3) ?
C15 H15 . 0.9300 ?
O3 H3A . 0.8200 ?
O3 C16 . 1.301(2) ?
O4 C16 . 1.250(2) ?
N2 H2A . 0.8600 ?
N2 C20 . 1.373(2) ?
N2 C23 . 1.433(3) ?
C16 C17 . 1.466(2) ?
C17 C18 . 1.383(2) ?
C17 C22 . 1.389(3) ?
C18 H18 . 0.9300 ?
C18 C19 . 1.374(3) ?
C19 H19 . 0.9300 ?
C19 C20 . 1.396(3) ?
C20 C21 . 1.390(3) ?
C21 H21 . 0.9300 ?
C21 C22 . 1.380(3) ?
C22 H22 . 0.9300 ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C23 C24 . 1.498(4) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C24 C25 . 1.514(3) ?
C25 C26 . 1.396(3) ?
C25 C30 . 1.346(3) ?
C26 H26 . 0.9300 ?
C26 C27 . 1.473(4) ?
C27 H27 . 0.9300 ?
C27 C28 . 1.337(4) ?
C28 H28 . 0.9300 ?
C28 C29 . 1.304(4) ?
C29 H29 . 0.9300 ?
C29 C30 . 1.346(3) ?
C30 H30 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O4 . 1.05(4) 1.58(4) 2.6380(19) 177(3) yes
O3 H3A O2 . 0.82 1.81 2.6246(18) 175 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C4 C5 C6 . . . . 179.70(18) ?
N1 C8 C9 C10 . . . . 166.11(15) ?
C1 C2 C3 C4 . . . . -0.6(3) ?
C2 C1 C6 C5 . . . . -0.7(3) ?
C2 C1 C7 O1 . . . . -7.6(3) ?
C2 C1 C7 O2 . . . . 172.46(17) ?
C2 C3 C4 N1 . . . . -179.11(16) ?
C2 C3 C4 C5 . . . . -0.6(3) ?
C3 C4 C5 C6 . . . . 1.2(3) ?
C4 N1 C8 C9 . . . . -171.47(17) ?
C4 C5 C6 C1 . . . . -0.5(3) ?
C6 C1 C2 C3 . . . . 1.2(3) ?
C6 C1 C7 O1 . . . . 172.14(16) ?
C6 C1 C7 O2 . . . . -7.8(3) ?
C7 C1 C2 C3 . . . . -179.02(15) ?
C7 C1 C6 C5 . . . . 179.53(18) ?
C8 N1 C4 C3 . . . . -16.3(3) ?
C8 N1 C4 C5 . . . . 165.28(18) ?
C8 C9 C10 C11 . . . . -71.6(2) ?
C8 C9 C10 C15 . . . . 112.22(19) ?
C9 C10 C11 C12 . . . . -175.79(17) ?
C9 C10 C15 C14 . . . . 176.03(17) ?
C10 C11 C12 C13 . . . . -0.3(3) ?
C11 C10 C15 C14 . . . . -0.3(3) ?
C11 C12 C13 C14 . . . . -0.3(3) ?
C12 C13 C14 C15 . . . . 0.6(3) ?
C13 C14 C15 C10 . . . . -0.3(3) ?
C15 C10 C11 C12 . . . . 0.6(3) ?
O3 C16 C17 C18 . . . . -178.77(17) ?
O3 C16 C17 C22 . . . . 2.1(3) ?
O4 C16 C17 C18 . . . . 1.2(3) ?
O4 C16 C17 C22 . . . . -177.96(18) ?
N2 C20 C21 C22 . . . . -179.35(18) ?
N2 C23 C24 C25 . . . . -59.3(4) ?
C16 C17 C18 C19 . . . . -178.47(18) ?
C16 C17 C22 C21 . . . . 177.95(17) ?
C17 C18 C19 C20 . . . . 0.7(3) ?
C18 C17 C22 C21 . . . . -1.2(3) ?
C18 C19 C20 N2 . . . . 178.84(19) ?
C18 C19 C20 C21 . . . . -1.6(3) ?
C19 C20 C21 C22 . . . . 1.1(3) ?
C20 N2 C23 C24 . . . . -174.9(2) ?
C20 C21 C22 C17 . . . . 0.3(3) ?
C22 C17 C18 C19 . . . . 0.7(3) ?
C23 N2 C20 C19 . . . . -170.4(2) ?
C23 N2 C20 C21 . . . . 10.0(3) ?
C23 C24 C25 C26 . . . . 134.2(3) ?
C23 C24 C25 C30 . . . . -49.0(4) ?
C24 C25 C26 C27 . . . . 175.8(2) ?
C24 C25 C30 C29 . . . . -175.8(2) ?
C25 C26 C27 C28 . . . . 0.5(3) ?
C26 C25 C30 C29 . . . . 1.1(3) ?
C26 C27 C28 C29 . . . . 0.5(4) ?
C27 C28 C29 C30 . . . . -0.7(4) ?
C28 C29 C30 C25 . . . . -0.1(4) ?
C30 C25 C26 C27 . . . . -1.2(3) ?
