#------------------------------------------------------------------------------
#$Date: 2023-07-06 21:18:57 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/27/2022773.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_2022773
loop_
_publ_author_name
'Young, Barry S.'
'Lee, Jamie L.'
'Gembicky, Milan'
'Bailey, Jake'
'Smith, Gary L. N.'
_publ_section_title
;
 Synthesis and crystal structure of bis-(2-phthal-imido-eth-yl)ammonium
 chloride dihydrate.
;
_journal_coeditor_code           EX2070
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              575
_journal_page_last               577
_journal_paper_doi               10.1107/S2056989023004565
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C20 H18 N3 O4 +, Cl -, 2H2 O'
_chemical_formula_moiety         'C20 H18 N3 O4 +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C20 H22 Cl N3 O6'
_chemical_formula_weight         435.85
_chemical_name_common
;
Bis(2-phthalimidoethyl)ammonium chloride dihydrate
;
_chemical_name_systematic
;
Bis[2-(1,3-dioxoisoindol-2-yl)ethyl]azanium chloride dihydrate
;
_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
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.7191(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0401(6)
_cell_length_b                   15.4829(7)
_cell_length_c                   11.2543(6)
_cell_measurement_reflns_used    8573
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.56
_cell_volume                     2019.52(17)
_computing_cell_refinement
;
SAINT v8.40B (Bruker, 2019)
;
_computing_data_collection
;
APEX4 v2022.1-1 (Bruker, 2022)
;
_computing_data_reduction
;
SAINT v8.40B (Bruker, 2019)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon III Area Detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            59713
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.562
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.7435
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.225
_refine_ls_extinction_coef       0.0027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/1 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0289P)²+1.0135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                3430
_reflns_number_total             4126
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ex2070sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022773.cif.'
_cod_database_code               2022773
_cod_database_fobs_code          2022773
_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   0.959
_shelx_estimated_absorpt_t_max   0.990
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
Cl Cl1 0.30610(3) 0.21490(2) 0.23479(3) 0.01891(10) Uani d 1 . .
O O1 0.45753(9) 0.41672(7) 0.37854(9) 0.0222(2) Uani d 1 . .
O O2 0.18461(8) 0.47720(6) 0.01946(9) 0.0188(2) Uani d 1 . .
O O3 0.66232(8) 0.16482(7) 0.41798(9) 0.0192(2) Uani d 1 . .
O O4 0.77243(9) 0.14778(7) 0.06066(9) 0.0203(2) Uani d 1 . .
N N1 0.34112(10) 0.44489(7) 0.18374(11) 0.0145(3) Uani d 1 . .
N N2 0.49938(11) 0.29689(7) 0.14298(11) 0.0132(2) Uani d 1 . .
H H2A 0.5674(14) 0.3152(10) 0.1984(15) 0.016 Uiso d 1 . .
H H2B 0.4486(14) 0.2814(10) 0.1872(15) 0.016 Uiso d 1 . .
N N3 0.68861(10) 0.15627(7) 0.22242(11) 0.0144(3) Uani d 1 . .
C C1 0.36218(13) 0.42849(9) 0.31025(13) 0.0168(3) Uani d 1 . .
C C2 0.24799(13) 0.43156(9) 0.33647(13) 0.0172(3) Uani d 1 . .
C C3 0.21870(14) 0.41977(10) 0.44585(14) 0.0232(3) Uani d 1 . .
H H3 0.275327 0.407303 0.520828 0.028 Uiso calc 1 . .
C C4 0.10228(15) 0.42703(10) 0.44106(15) 0.0264(4) Uani d 1 . .
H H4 0.078868 0.418693 0.514353 0.032 Uiso calc 1 . .
C C5 0.01953(14) 0.44615(10) 0.33171(16) 0.0254(4) Uani d 1 . .
H H5 -0.059106 0.450841 0.331866 0.030 Uiso calc 1 . .
C C6 0.04974(13) 0.45861(9) 0.22169(15) 0.0208(3) Uani d 1 . .
H H6 -0.006455 0.471957 0.146751 0.025 Uiso calc 1 . .
C C7 0.16529(13) 0.45060(9) 0.22689(13) 0.0165(3) Uani d 1 . .
C C8 0.22447(12) 0.45952(9) 0.12767(13) 0.0146(3) Uani d 1 . .
C C9 0.43146(12) 0.45125(9) 0.12044(13) 0.0163(3) Uani d 1 . .
H H9A 0.504935 0.466733 0.181225 0.020 Uiso calc 1 . .
H H9B 0.411828 0.498362 0.058814 0.020 Uiso calc 1 . .
C C10 0.44862(12) 0.36834(9) 0.05565(13) 0.0160(3) Uani d 1 . .
H H10A 0.373203 0.349242 0.001902 0.019 Uiso calc 1 . .
H H10B 0.500022 0.380153 0.002199 0.019 Uiso calc 1 . .
C C11 0.51826(12) 0.21954(9) 0.07135(13) 0.0147(3) Uani d 1 . .
H H11A 0.571103 0.235377 0.021083 0.018 Uiso calc 1 . .
H H11B 0.443688 0.202189 0.014086 0.018 Uiso calc 1 . .
C C12 0.56858(12) 0.14316(9) 0.15283(13) 0.0159(3) Uani d 1 . .
H H12A 0.521779 0.132557 0.211393 0.019 Uiso calc 1 . .
H H12B 0.563460 0.091081 0.100582 0.019 Uiso calc 1 . .
C C13 0.72536(12) 0.16741(9) 0.35046(13) 0.0144(3) Uani d 1 . .
C C14 0.85216(12) 0.18028(9) 0.38127(13) 0.0146(3) Uani d 1 . .
C C15 0.93036(12) 0.19494(9) 0.49353(13) 0.0173(3) Uani d 1 . .
H H15 0.907043 0.196796 0.567657 0.021 Uiso calc 1 . .
C C16 1.04548(13) 0.20700(9) 0.49417(14) 0.0196(3) Uani d 1 . .
H H16 1.101625 0.218356 0.569922 0.024 Uiso calc 1 . .
C C17 1.07905(12) 0.20260(9) 0.38529(14) 0.0192(3) Uani d 1 . .
H H17 1.157746 0.211544 0.387946 0.023 Uiso calc 1 . .
C C18 0.99976(12) 0.18540(9) 0.27284(14) 0.0176(3) Uani d 1 . .
H H18 1.023044 0.180774 0.198902 0.021 Uiso calc 1 . .
C C19 0.88563(12) 0.17528(9) 0.27268(13) 0.0152(3) Uani d 1 . .
C C20 0.78104(12) 0.15836(9) 0.16934(13) 0.0154(3) Uani d 1 . .
O O1W 0.70481(9) 0.36110(7) 0.29278(9) 0.0200(2) Uani d 1 . .
H H1WA 0.715322 0.413414 0.269788 0.030 Uiso d 1 . .
H H1WB 0.717563 0.364549 0.372498 0.030 Uiso d 1 . .
O O2W 0.72498(11) 0.52060(7) 0.19391(11) 0.0287(3) Uani d 1 . .
H H2WA 0.758477 0.523958 0.134596 0.043 Uiso d 1 . .
H H2WB 0.720782 0.573778 0.217062 0.043 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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
C1 N1 C9 . . 123.81(12) ?
C8 N1 C1 . . 111.88(11) ?
C8 N1 C9 . . 124.21(12) ?
H2A N2 H2B . . 108.2(13) ?
C10 N2 H2A . . 110.1(10) ?
C10 N2 H2B . . 109.6(10) ?
C11 N2 H2A . . 111.8(10) ?
C11 N2 H2B . . 107.7(10) ?
C11 N2 C10 . . 109.44(11) ?
C13 N3 C12 . . 124.12(11) ?
C13 N3 C20 . . 111.77(11) ?
C20 N3 C12 . . 124.11(12) ?
O1 C1 N1 . . 123.53(13) ?
O1 C1 C2 . . 130.53(14) ?
N1 C1 C2 . . 105.92(12) ?
C3 C2 C1 . . 130.34(14) ?
C3 C2 C7 . . 121.60(14) ?
C7 C2 C1 . . 108.06(12) ?
C2 C3 H3 . . 121.6 ?
C2 C3 C4 . . 116.88(15) ?
C4 C3 H3 . . 121.6 ?
C3 C4 H4 . . 119.2 ?
C5 C4 C3 . . 121.61(14) ?
C5 C4 H4 . . 119.2 ?
C4 C5 H5 . . 119.4 ?
C4 C5 C6 . . 121.25(15) ?
C6 C5 H5 . . 119.4 ?
C5 C6 H6 . . 121.6 ?
C7 C6 C5 . . 116.84(15) ?
C7 C6 H6 . . 121.6 ?
C2 C7 C8 . . 108.21(12) ?
C6 C7 C2 . . 121.82(14) ?
C6 C7 C8 . . 129.97(14) ?
O2 C8 N1 . . 124.57(13) ?
O2 C8 C7 . . 129.49(13) ?
N1 C8 C7 . . 105.93(12) ?
N1 C9 H9A . . 108.9 ?
N1 C9 H9B . . 108.9 ?
N1 C9 C10 . . 113.25(11) ?
H9A C9 H9B . . 107.7 ?
C10 C9 H9A . . 108.9 ?
C10 C9 H9B . . 108.9 ?
N2 C10 C9 . . 113.22(11) ?
N2 C10 H10A . . 108.9 ?
N2 C10 H10B . . 108.9 ?
C9 C10 H10A . . 108.9 ?
C9 C10 H10B . . 108.9 ?
H10A C10 H10B . . 107.7 ?
N2 C11 H11A . . 109.0 ?
N2 C11 H11B . . 109.0 ?
N2 C11 C12 . . 113.10(11) ?
H11A C11 H11B . . 107.8 ?
C12 C11 H11A . . 109.0 ?
C12 C11 H11B . . 109.0 ?
N3 C12 C11 . . 113.01(11) ?
N3 C12 H12A . . 109.0 ?
N3 C12 H12B . . 109.0 ?
C11 C12 H12A . . 109.0 ?
C11 C12 H12B . . 109.0 ?
H12A C12 H12B . . 107.8 ?
O3 C13 N3 . . 124.40(13) ?
O3 C13 C14 . . 129.59(13) ?
N3 C13 C14 . . 105.99(11) ?
C15 C14 C13 . . 129.93(13) ?
C15 C14 C19 . . 121.88(13) ?
C19 C14 C13 . . 108.19(12) ?
C14 C15 H15 . . 121.4 ?
C14 C15 C16 . . 117.29(13) ?
C16 C15 H15 . . 121.4 ?
C15 C16 H16 . . 119.6 ?
C17 C16 C15 . . 120.89(14) ?
C17 C16 H16 . . 119.6 ?
C16 C17 H17 . . 119.3 ?
C18 C17 C16 . . 121.30(13) ?
C18 C17 H17 . . 119.3 ?
C17 C18 H18 . . 121.3 ?
C19 C18 C17 . . 117.42(13) ?
C19 C18 H18 . . 121.3 ?
C14 C19 C20 . . 108.16(12) ?
C18 C19 C14 . . 121.18(13) ?
C18 C19 C20 . . 130.65(13) ?
O4 C20 N3 . . 124.62(13) ?
O4 C20 C19 . . 129.53(13) ?
N3 C20 C19 . . 105.85(11) ?
H1WA O1W H1WB . . 104.5 ?
H2WA O2W H2WB . . 104.5 ?
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 C1 . 1.2099(17) ?
O2 C8 . 1.2131(17) ?
O3 C13 . 1.2115(17) ?
O4 C20 . 1.2103(17) ?
N1 C1 . 1.4001(18) ?
N1 C8 . 1.3936(18) ?
N1 C9 . 1.4561(18) ?
N2 H2A . 0.930(17) ?
N2 H2B . 0.919(17) ?
N2 C10 . 1.4959(17) ?
N2 C11 . 1.4950(17) ?
N3 C12 . 1.4594(18) ?
N3 C13 . 1.3988(18) ?
N3 C20 . 1.3988(18) ?
C1 C2 . 1.483(2) ?
C2 C3 . 1.381(2) ?
C2 C7 . 1.391(2) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.393(2) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.389(2) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.395(2) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.382(2) ?
C7 C8 . 1.485(2) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C9 C10 . 1.5179(19) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.5184(19) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C14 . 1.4845(19) ?
C14 C15 . 1.375(2) ?
C14 C19 . 1.389(2) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.397(2) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.392(2) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.389(2) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.382(2) ?
C19 C20 . 1.488(2) ?
O1W H1WA . 0.8699 ?
O1W H1WB . 0.8699 ?
O2W H2WA . 0.8700 ?
O2W H2WB . 0.8692 ?
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
N2 H2A O1W . 0.930(17) 1.848(17) 2.7729(16) 172.7(14) yes
O1W H1WA O2W . 0.87 1.88 2.7462(15) 170.6 yes
O1W H1WB O4 4_566 0.87 2.05 2.9054(14) 167.8 yes
O2W H2WA O2 3_665 0.87 2.03 2.8929(15) 171.5 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
O1 C1 C2 C3 . . . . -1.7(3) ?
O1 C1 C2 C7 . . . . 177.56(15) ?
O3 C13 C14 C15 . . . . -2.0(2) ?
O3 C13 C14 C19 . . . . 177.98(14) ?
N1 C1 C2 C3 . . . . 179.83(14) ?
N1 C1 C2 C7 . . . . -0.86(15) ?
N1 C9 C10 N2 . . . . -69.13(15) ?
N2 C11 C12 N3 . . . . -70.61(15) ?
N3 C13 C14 C15 . . . . 179.24(14) ?
N3 C13 C14 C19 . . . . -0.76(15) ?
C1 N1 C8 O2 . . . . 178.13(13) ?
C1 N1 C8 C7 . . . . -0.76(15) ?
C1 N1 C9 C10 . . . . 97.89(15) ?
C1 C2 C3 C4 . . . . 179.82(14) ?
C1 C2 C7 C6 . . . . -179.45(13) ?
C1 C2 C7 C8 . . . . 0.42(15) ?
C2 C3 C4 C5 . . . . -0.7(2) ?
C2 C7 C8 O2 . . . . -178.64(14) ?
C2 C7 C8 N1 . . . . 0.18(15) ?
C3 C2 C7 C6 . . . . -0.1(2) ?
C3 C2 C7 C8 . . . . 179.80(13) ?
C3 C4 C5 C6 . . . . 0.2(2) ?
C4 C5 C6 C7 . . . . 0.3(2) ?
C5 C6 C7 C2 . . . . -0.4(2) ?
C5 C6 C7 C8 . . . . 179.78(14) ?
C6 C7 C8 O2 . . . . 1.2(3) ?
C6 C7 C8 N1 . . . . -179.96(14) ?
C7 C2 C3 C4 . . . . 0.6(2) ?
C8 N1 C1 O1 . . . . -177.56(13) ?
C8 N1 C1 C2 . . . . 1.01(15) ?
C8 N1 C9 C10 . . . . -86.20(16) ?
C9 N1 C1 O1 . . . . -1.2(2) ?
C9 N1 C1 C2 . . . . 177.37(12) ?
C9 N1 C8 O2 . . . . 1.8(2) ?
C9 N1 C8 C7 . . . . -177.10(12) ?
C10 N2 C11 C12 . . . . -179.36(11) ?
C11 N2 C10 C9 . . . . -177.34(11) ?
C12 N3 C13 O3 . . . . 2.3(2) ?
C12 N3 C13 C14 . . . . -178.85(12) ?
C12 N3 C20 O4 . . . . -1.6(2) ?
C12 N3 C20 C19 . . . . 178.60(12) ?
C13 N3 C12 C11 . . . . 110.75(14) ?
C13 N3 C20 O4 . . . . 177.76(13) ?
C13 N3 C20 C19 . . . . -1.99(15) ?
C13 C14 C15 C16 . . . . -178.35(13) ?
C13 C14 C19 C18 . . . . 179.61(13) ?
C13 C14 C19 C20 . . . . -0.42(15) ?
C14 C15 C16 C17 . . . . -1.2(2) ?
C14 C19 C20 O4 . . . . -178.29(14) ?
C14 C19 C20 N3 . . . . 1.45(15) ?
C15 C14 C19 C18 . . . . -0.4(2) ?
C15 C14 C19 C20 . . . . 179.58(13) ?
C15 C16 C17 C18 . . . . -0.6(2) ?
C16 C17 C18 C19 . . . . 1.8(2) ?
C17 C18 C19 C14 . . . . -1.4(2) ?
C17 C18 C19 C20 . . . . 178.68(14) ?
C18 C19 C20 O4 . . . . 1.7(3) ?
C18 C19 C20 N3 . . . . -178.59(14) ?
C19 C14 C15 C16 . . . . 1.6(2) ?
C20 N3 C12 C11 . . . . -69.92(16) ?
C20 N3 C13 O3 . . . . -177.07(13) ?
C20 N3 C13 C14 . . . . 1.75(15) ?
