#------------------------------------------------------------------------------
#$Date: 2020-06-28 07:50:55 +0300 (Sun, 28 Jun 2020) $
#$Revision: 253532 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/21/2022168.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_2022168
loop_
_publ_author_name
'Nitek, Wojciech'
'Kania, Agnieszka'
'Marona, Henryk'
'Waszkielewicz, Anna M.'
'Żesławska, Ewa'
_publ_section_title
;
 The conformational analyses of
 2-amino-N-[2-(dimethylphenoxy)ethyl]propan-1-ol derivatives in
 different environments
;
_journal_coeditor_code           KY3196
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620008244
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C13 H22 N O2 +, C6 H4 N O2 -'
_chemical_formula_moiety         'C13 H22 N O2 +, C6 H4 N O2 -'
_chemical_formula_sum            'C19 H26 N2 O4'
_chemical_formula_weight         346.42
_chemical_name_systematic
'(R,S)-N-[2-(2,3-Dimethylphenoxy)ethyl]-1-hydroxypropan-2-aminium pyridine-2-carboxylate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                118.9540(10)
_cell_angle_beta                 91.2920(10)
_cell_angle_gamma                101.1390(10)
_cell_formula_units_Z            2
_cell_length_a                   6.52250(10)
_cell_length_b                   12.7734(2)
_cell_length_c                   12.8431(2)
_cell_measurement_reflns_used    12551
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.506
_cell_measurement_theta_min      3.958
_cell_volume                     910.20(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_structure_refinement
;
SIR2014 (Burla et al.,  2015) and SHELXL2018 (Sheldrick,
2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23149
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.154
_diffrn_reflns_theta_min         3.97
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       prism
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.179
_refine_ls_extinction_coef       0.0035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3673
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+0.2207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                3310
_reflns_number_total             3673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ky3196sup1.cif
_cod_data_source_block           1p
_cod_database_code               2022168
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C C1A 0.5082(7) 0.4534(6) 0.1194(7) 0.0322(15) Uani d 0.603(3) A 1
H H1A 0.523554 0.409079 0.032992 0.039 Uiso calc 0.603(3) A 1
H H1C 0.444424 0.391328 0.141577 0.039 Uiso calc 0.603(3) A 1
C C3A 0.8233(12) 0.6299(5) 0.1739(7) 0.041(2) Uani d 0.603(3) A 1
H H3A 0.738044 0.691348 0.206 0.062 Uiso calc 0.603(3) A 1
H H3C 0.825283 0.60042 0.087936 0.062 Uiso calc 0.603(3) A 1
H H3E 0.967705 0.66735 0.215976 0.062 Uiso calc 0.603(3) A 1
O O1A 0.3675(3) 0.53307(18) 0.13754(15) 0.0470(5) Uani d 0.603(3) A 1
C C1B 0.8094(17) 0.6338(7) 0.1823(10) 0.037(3) Uani d 0.397(3) A 2
H H1B 0.949504 0.677605 0.231335 0.045 Uiso calc 0.397(3) A 2
H H1D 0.826909 0.608723 0.097671 0.045 Uiso calc 0.397(3) A 2
C C3B 0.5195(15) 0.4421(12) 0.1180(13) 0.046(3) Uani d 0.397(3) A 2
H H3B 0.407632 0.485456 0.150607 0.069 Uiso calc 0.397(3) A 2
H H3D 0.49048 0.364985 0.120154 0.069 Uiso calc 0.397(3) A 2
H H3F 0.524597 0.423929 0.034863 0.069 Uiso calc 0.397(3) A 2
O O1B 0.6716(4) 0.7142(2) 0.2214(2) 0.0374(7) Uani d 0.397(3) A 2
C C2 0.72780(18) 0.52154(10) 0.19228(10) 0.0282(3) Uani d 1 . .
H H2 0.821892 0.462556 0.163793 0.034 Uiso calc 1 A 1
C C4 0.67093(19) 0.47360(11) 0.36251(10) 0.0301(3) Uani d 1 . .
H H4A 0.538371 0.413432 0.314275 0.036 Uiso calc 1 . .
H H4B 0.646632 0.514876 0.447621 0.036 Uiso calc 1 . .
C C5 0.84137(19) 0.40507(10) 0.34979(9) 0.0276(2) Uani d 1 . .
H H5A 0.981423 0.463282 0.379238 0.033 Uiso calc 1 . .
H H5B 0.820648 0.363371 0.397974 0.033 Uiso calc 1 . .
C C6 0.99162(17) 0.25555(10) 0.19395(10) 0.0239(2) Uani d 1 . .
C C7 1.01307(17) 0.19803(10) 0.07140(10) 0.0232(2) Uani d 1 . .
C C8 1.17644(18) 0.13710(10) 0.03294(10) 0.0254(2) Uani d 1 . .
C C9 1.31082(18) 0.13268(11) 0.11611(11) 0.0293(3) Uani d 1 . .
H H9 1.422881 0.09223 0.090152 0.035 Uiso calc 1 . .
C C10 1.28249(19) 0.18663(11) 0.23597(11) 0.0301(3) Uani d 1 . .
H H10 1.373047 0.181061 0.291163 0.036 Uiso calc 1 . .
C C11 1.12319(18) 0.24874(10) 0.27633(10) 0.0274(2) Uani d 1 . .
H H11 1.104107 0.285988 0.358703 0.033 Uiso calc 1 . .
C C12 0.86223(19) 0.20306(11) -0.01589(10) 0.0283(3) Uani d 1 . .
H H12A 0.827002 0.123391 -0.090346 0.042 Uiso calc 1 . .
H H12B 0.928362 0.267368 -0.033571 0.042 Uiso calc 1 . .
H H12C 0.733303 0.221702 0.01951 0.042 Uiso calc 1 . .
C C13 1.2099(2) 0.07789(11) -0.09733(11) 0.0308(3) Uani d 1 . .
H H13A 1.334484 0.043316 -0.107477 0.046 Uiso calc 1 . .
H H13B 1.231059 0.139794 -0.122728 0.046 Uiso calc 1 . .
H H13C 1.085776 0.012067 -0.14644 0.046 Uiso calc 1 . .
C C14 0.26384(18) 0.71435(10) 0.44225(9) 0.0244(2) Uani d 1 . .
C C15 0.44130(17) 0.82847(10) 0.51361(9) 0.0231(2) Uani d 1 . .
C C16 0.40433(17) 0.93583(10) 0.60737(9) 0.0249(2) Uani d 1 . .
H H16 0.266281 0.939552 0.628616 0.03 Uiso calc 1 . .
C C17 0.57110(18) 1.03717(10) 0.66934(10) 0.0273(2) Uani d 1 . .
H H17 0.549518 1.11174 0.733425 0.033 Uiso calc 1 . .
C C18 0.77024(19) 1.02785(11) 0.63618(10) 0.0285(2) Uani d 1 . .
H H18 0.888078 1.095814 0.676964 0.034 Uiso calc 1 . .
C C19 0.79363(18) 0.91738(11) 0.54238(11) 0.0305(3) Uani d 1 . .
H H19 0.930684 0.91115 0.520362 0.037 Uiso calc 1 . .
N N1 0.71983(16) 0.56730(9) 0.32404(8) 0.0269(2) Uani d 1 . .
N N2 0.63362(15) 0.81869(9) 0.48087(8) 0.0285(2) Uani d 1 . .
O O2 0.83080(12) 0.31628(7) 0.22573(7) 0.02673(19) Uani d 1 . .
O O3 0.31104(14) 0.61537(7) 0.37268(8) 0.0350(2) Uani d 1 . .
O O4 0.08058(12) 0.72907(7) 0.46149(7) 0.0308(2) Uani d 1 . .
H H1AO 0.333(5) 0.556(3) 0.210(2) 0.073(10) Uiso d 0.603(3) A 1
H H1BO 0.665(7) 0.747(4) 0.2980(19) 0.057(13) Uiso d 0.397(3) A 2
H H1AN 0.853(3) 0.6217(15) 0.3670(14) 0.044(4) Uiso d 1 . .
H H1BN 0.623(3) 0.6151(15) 0.3513(14) 0.045(4) Uiso d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0489
-3 -5 5 0.1528
-1 7 -7 0.0759
-3 2 -4 0.1771
-4 3 1 0.1953
0 1 1 0.0084
0 -1 -1 0.0302
0 -1 1 0.0304
1 0 0 0.1819
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
O1A C1A C2 . . 113.6(4) ?
O1A C1A H1A . . 108.8 ?
C2 C1A H1A . . 108.8 ?
O1A C1A H1C . . 108.8 ?
C2 C1A H1C . . 108.8 ?
H1A C1A H1C . . 107.7 ?
C2 C3A H3A . . 109.5 ?
C2 C3A H3C . . 109.5 ?
H3A C3A H3C . . 109.5 ?
C2 C3A H3E . . 109.5 ?
H3A C3A H3E . . 109.5 ?
H3C C3A H3E . . 109.5 ?
C1A O1A H1AO . . 106(2) ?
O1B C1B C2 . . 111.7(6) ?
O1B C1B H1B . . 109.3 ?
C2 C1B H1B . . 109.3 ?
O1B C1B H1D . . 109.3 ?
C2 C1B H1D . . 109.3 ?
H1B C1B H1D . . 108 ?
C2 C3B H3B . . 109.5 ?
C2 C3B H3D . . 109.5 ?
H3B C3B H3D . . 109.5 ?
C2 C3B H3F . . 109.5 ?
H3B C3B H3F . . 109.5 ?
H3D C3B H3F . . 109.5 ?
C1B O1B H1BO . . 113(3) ?
C3B C2 N1 . . 111.8(6) ?
C3B C2 C1B . . 115.5(7) ?
N1 C2 C1B . . 105.7(4) ?
N1 C2 C3A . . 109.5(3) ?
N1 C2 C1A . . 111.2(3) ?
C3A C2 C1A . . 111.3(4) ?
N1 C2 H2 . . 108.3 ?
C3A C2 H2 . . 108.3 ?
C1A C2 H2 . . 108.3 ?
N1 C4 C5 . . 114.13(9) ?
N1 C4 H4A . . 108.7 ?
C5 C4 H4A . . 108.7 ?
N1 C4 H4B . . 108.7 ?
C5 C4 H4B . . 108.7 ?
H4A C4 H4B . . 107.6 ?
O2 C5 C4 . . 108.47(9) ?
O2 C5 H5A . . 110 ?
C4 C5 H5A . . 110 ?
O2 C5 H5B . . 110 ?
C4 C5 H5B . . 110 ?
H5A C5 H5B . . 108.4 ?
O2 C6 C11 . . 123.01(10) ?
O2 C6 C7 . . 115.50(9) ?
C11 C6 C7 . . 121.47(10) ?
C8 C7 C6 . . 118.68(10) ?
C8 C7 C12 . . 121.33(10) ?
C6 C7 C12 . . 119.99(10) ?
C9 C8 C7 . . 119.68(10) ?
C9 C8 C13 . . 119.92(10) ?
C7 C8 C13 . . 120.39(10) ?
C10 C9 C8 . . 120.66(11) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 120.63(10) ?
C9 C10 H10 . . 119.7 ?
C11 C10 H10 . . 119.7 ?
C10 C11 C6 . . 118.82(10) ?
C10 C11 H11 . . 120.6 ?
C6 C11 H11 . . 120.6 ?
C7 C12 H12A . . 109.5 ?
C7 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C7 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C8 C13 H13A . . 109.5 ?
C8 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C8 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O3 C14 O4 . . 125.99(11) ?
O3 C14 C15 . . 118.32(10) ?
O4 C14 C15 . . 115.67(9) ?
N2 C15 C16 . . 122.54(10) ?
N2 C15 C14 . . 116.07(9) ?
C16 C15 C14 . . 121.38(10) ?
C17 C16 C15 . . 119.13(10) ?
C17 C16 H16 . . 120.4 ?
C15 C16 H16 . . 120.4 ?
C16 C17 C18 . . 118.71(10) ?
C16 C17 H17 . . 120.6 ?
C18 C17 H17 . . 120.6 ?
C19 C18 C17 . . 118.48(11) ?
C19 C18 H18 . . 120.8 ?
C17 C18 H18 . . 120.8 ?
N2 C19 C18 . . 123.57(11) ?
N2 C19 H19 . . 118.2 ?
C18 C19 H19 . . 118.2 ?
C4 N1 C2 . . 117.41(9) ?
C4 N1 H1AN . . 108.2(9) ?
C2 N1 H1AN . . 108.0(9) ?
C4 N1 H1BN . . 107.0(10) ?
C2 N1 H1BN . . 110.5(10) ?
H1AN N1 H1BN . . 105.1(13) ?
C19 N2 C15 . . 117.57(10) ?
C6 O2 C5 . . 116.94(8) ?
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
C1A O1A . 1.440(7) ?
C1A C2 . 1.535(4) ?
C1A H1A . 0.99 ?
C1A H1C . 0.99 ?
C3A C2 . 1.533(4) ?
C3A H3A . 0.98 ?
C3A H3C . 0.98 ?
C3A H3E . 0.98 ?
O1A H1AO . 0.877(18) ?
C1B O1B . 1.411(8) ?
C1B C2 . 1.498(7) ?
C1B H1B . 0.99 ?
C1B H1D . 0.99 ?
C3B C2 . 1.502(8) ?
C3B H3B . 0.98 ?
C3B H3D . 0.98 ?
C3B H3F . 0.98 ?
O1B H1BO . 0.868(19) ?
C2 N1 . 1.5052(14) ?
C2 H2 . 1 ?
C4 N1 . 1.4867(15) ?
C4 C5 . 1.5082(16) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 O2 . 1.4300(13) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 O2 . 1.3769(13) ?
C6 C11 . 1.3931(16) ?
C6 C7 . 1.4023(15) ?
C7 C8 . 1.3990(15) ?
C7 C12 . 1.5078(15) ?
C8 C9 . 1.3955(17) ?
C8 C13 . 1.5079(15) ?
C9 C10 . 1.3834(17) ?
C9 H9 . 0.95 ?
C10 C11 . 1.3864(17) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 O3 . 1.2492(13) ?
C14 O4 . 1.2571(13) ?
C14 C15 . 1.5203(16) ?
C15 N2 . 1.3414(14) ?
C15 C16 . 1.3896(15) ?
C16 C17 . 1.3826(17) ?
C16 H16 . 0.95 ?
C17 C18 . 1.3850(16) ?
C17 H17 . 0.95 ?
C18 C19 . 1.3825(17) ?
C18 H18 . 0.95 ?
C19 N2 . 1.3389(16) ?
C19 H19 . 0.95 ?
N1 H1AN . 0.958(18) ?
N1 H1BN . 0.919(17) ?
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
N1 H1AN O4 1_655 0.96(2) 1.75(2) 2.7070(10) 173.0(10) yes
N1 H1BN N2 . 0.920(2) 2.30(2) 3.0280(10) 136.0(10) yes
N1 H1BN O3 . 0.920(2) 2.06(2) 2.8660(10) 146.0(10) yes
O1A H1AO O3 . 0.88(2) 1.87(2) 2.736(2) 170(3) yes
O1B H1BO N2 . 0.87(2) 2.10(2) 2.967(2) 177(4) yes
C2 H2 O2 . 1 2.37 3.0443(14) 124.2 yes
C3A H3C O1A 2_665 0.98 2.66 3.549(9) 150.2 yes
C5 H5A O3 1_655 0.99 2.64 3.564(2) 155.9 yes
C19 H19 O4 1_655 0.95 2.48 3.1270(10) 125.4 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
O1B C1B C2 C3B . . . . 61.6(11) ?
O1B C1B C2 N1 . . . . -62.7(8) ?
O1A C1A C2 N1 . . . . 71.1(6) ?
O1A C1A C2 C3A . . . . -51.3(7) ?
N1 C4 C5 O2 . . . . -76.44(12) ?
O2 C6 C7 C8 . . . . 178.45(9) ?
C11 C6 C7 C8 . . . . -2.70(16) ?
O2 C6 C7 C12 . . . . -1.31(15) ?
C11 C6 C7 C12 . . . . 177.54(10) ?
C6 C7 C8 C9 . . . . 1.29(16) ?
C12 C7 C8 C9 . . . . -178.95(10) ?
C6 C7 C8 C13 . . . . -177.84(10) ?
C12 C7 C8 C13 . . . . 1.92(16) ?
C7 C8 C9 C10 . . . . 0.82(17) ?
C13 C8 C9 C10 . . . . 179.94(10) ?
C8 C9 C10 C11 . . . . -1.59(17) ?
C9 C10 C11 C6 . . . . 0.20(17) ?
O2 C6 C11 C10 . . . . -179.28(10) ?
C7 C6 C11 C10 . . . . 1.96(16) ?
O3 C14 C15 N2 . . . . 11.18(15) ?
O4 C14 C15 N2 . . . . -170.18(9) ?
O3 C14 C15 C16 . . . . -168.55(10) ?
O4 C14 C15 C16 . . . . 10.09(15) ?
N2 C15 C16 C17 . . . . 0.39(17) ?
C14 C15 C16 C17 . . . . -179.90(9) ?
C15 C16 C17 C18 . . . . -0.42(16) ?
C16 C17 C18 C19 . . . . -0.01(17) ?
C17 C18 C19 N2 . . . . 0.53(18) ?
C5 C4 N1 C2 . . . . 68.07(13) ?
C3B C2 N1 C4 . . . . 61.4(6) ?
C1B C2 N1 C4 . . . . -172.1(4) ?
C3A C2 N1 C4 . . . . -168.5(3) ?
C1A C2 N1 C4 . . . . 68.1(3) ?
C18 C19 N2 C15 . . . . -0.56(17) ?
C16 C15 N2 C19 . . . . 0.09(16) ?
C14 C15 N2 C19 . . . . -179.63(10) ?
C11 C6 O2 C5 . . . . 19.38(15) ?
C7 C6 O2 C5 . . . . -161.79(9) ?
C4 C5 O2 C6 . . . . 171.72(9) ?

_cod_database_fobs_code 2022168
