#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/71/2227144.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_2227144
loop_
_publ_author_name
'Harrison, Jerry Joe Ebow Kingsley'
'Kingsford-Adaboh, Robert'
'Gotoh, Kazuma'
'Ishida, Hiroyuki'
_publ_section_title
;
 Bis[(3-chlorobenzyl)ammonium] 2-phenylpropanedioate dihydrate
;
_journal_coeditor_code           ZL2291
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2168
_journal_paper_doi               10.1107/S1600536810029764
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C7 H9 Cl N +, C9 H6 O4 2-, 2H2 O'
_chemical_formula_moiety         '2(C7 H9 Cl N +), C9 H6 O4 2-, 2(H2 O)'
_chemical_formula_sum            'C23 H28 Cl2 N2 O6'
_chemical_formula_weight         499.39
_chemical_name_systematic
;
Bis[(3-chlorobenzyl)ammonium] 2-phenylpropanedioate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.3832(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.3487(7)
_cell_length_b                   9.7903(5)
_cell_length_c                   14.3496(6)
_cell_measurement_reflns_used    19587
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2371.08(18)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22684
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048.00
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5404
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.8144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                4801
_reflns_number_total             5404
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zl2291.cif
_cod_data_source_block           I
_cod_original_cell_volume        2371.07(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H28 Cl2 N2 O6 '
_cod_database_code               2227144
_cod_database_fobs_code          2227144
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.439729(18) 0.35812(3) 0.16174(2) 0.02351(8) Uani d . 1 . .
Cl Cl2 0.456436(18) 0.67256(3) 0.58413(2) 0.02689(9) Uani d . 1 . .
O O1 0.01868(5) 0.88588(8) 0.27920(6) 0.01579(17) Uani d . 1 . .
O O2 0.12915(5) 0.76812(8) 0.33753(6) 0.01682(17) Uani d . 1 . .
O O3 0.10538(5) 1.13611(8) 0.50629(6) 0.01916(18) Uani d . 1 . .
O O4 0.11331(5) 0.90909(8) 0.52121(6) 0.01844(18) Uani d . 1 . .
O O5 -0.03654(5) 0.85786(9) 0.08701(6) 0.01747(17) Uani d . 1 . .
H H5A -0.0194(10) 0.8553(16) 0.1434(13) 0.021 Uiso d . 1 . .
H H5B -0.0583(9) 0.7825(18) 0.0693(11) 0.021 Uiso d . 1 . .
O O6 -0.06079(6) 0.68283(9) 0.36504(7) 0.02034(18) Uani d . 1 . .
H H6A -0.0353(10) 0.7262(17) 0.3327(12) 0.024 Uiso d . 1 . .
H H6B -0.0720(9) 0.7440(17) 0.4024(12) 0.024 Uiso d . 1 . .
N N1 0.10896(6) 0.55243(10) 0.20825(7) 0.01391(19) Uani d . 1 . .
H H1A 0.1134 0.6328 0.2409 0.021 Uiso calc R 1 . .
H H1B 0.0613 0.5135 0.2079 0.021 Uiso calc R 1 . .
H H1C 0.1126 0.5684 0.1469 0.021 Uiso calc R 1 . .
N N2 0.09606(6) 0.61282(10) 0.50244(7) 0.0162(2) Uani d . 1 . .
H H2A 0.1111 0.6780 0.4650 0.024 Uiso calc R 1 . .
H H2B 0.0510 0.6400 0.5193 0.024 Uiso calc R 1 . .
H H2C 0.0869 0.5329 0.4693 0.024 Uiso calc R 1 . .
C C1 0.09030(7) 0.87682(11) 0.32604(7) 0.0126(2) Uani d . 1 . .
C C2 0.12851(6) 1.00848(11) 0.37329(8) 0.0127(2) Uani d . 1 . .
H H2 0.1016 1.0877 0.3352 0.015 Uiso calc R 1 . .
C C3 0.11362(6) 1.01818(11) 0.47553(8) 0.0136(2) Uani d . 1 . .
C C4 0.21663(7) 1.01807(11) 0.37713(8) 0.0138(2) Uani d . 1 . .
C C5 0.24195(7) 1.08640(12) 0.30411(8) 0.0173(2) Uani d . 1 . .
H H5 0.2040 1.1274 0.2534 0.021 Uiso calc R 1 . .
C C6 0.32227(8) 1.09505(13) 0.30482(10) 0.0225(3) Uani d . 1 . .
H H6 0.3387 1.1402 0.2541 0.027 Uiso calc R 1 . .
C C7 0.37820(7) 1.03784(13) 0.37942(10) 0.0238(3) Uani d . 1 . .
H H7 0.4330 1.0452 0.3806 0.029 Uiso calc R 1 . .
C C8 0.35360(7) 0.96960(13) 0.45254(9) 0.0227(3) Uani d . 1 . .
H H8 0.3918 0.9301 0.5037 0.027 Uiso calc R 1 . .
C C9 0.27344(7) 0.95889(12) 0.45108(9) 0.0188(2) Uani d . 1 . .
H H9 0.2572 0.9109 0.5008 0.023 Uiso calc R 1 . .
C C10 0.25586(7) 0.50774(12) 0.25364(8) 0.0152(2) Uani d . 1 . .
C C11 0.30228(7) 0.42829(12) 0.20729(8) 0.0170(2) Uani d . 1 . .
H H11 0.2804 0.3502 0.1715 0.020 Uiso calc R 1 . .
C C12 0.38073(7) 0.46418(12) 0.21377(8) 0.0171(2) Uani d . 1 . .
C C13 0.41351(7) 0.58019(12) 0.26201(9) 0.0195(2) Uani d . 1 . .
H H13 0.4672 0.6038 0.2655 0.023 Uiso calc R 1 . .
C C14 0.36614(7) 0.66165(13) 0.30541(9) 0.0215(3) Uani d . 1 . .
H H14 0.3874 0.7430 0.3374 0.026 Uiso calc R 1 . .
C C15 0.28821(7) 0.62547(12) 0.30251(9) 0.0188(2) Uani d . 1 . .
H H15 0.2569 0.6808 0.3338 0.023 Uiso calc R 1 . .
C C16 0.17387(7) 0.45831(12) 0.25573(9) 0.0175(2) Uani d . 1 . .
H H16A 0.1651 0.3681 0.2238 0.021 Uiso calc R 1 . .
H H16B 0.1710 0.4456 0.3233 0.021 Uiso calc R 1 . .
C C17 0.23541(7) 0.54046(12) 0.56655(8) 0.0163(2) Uani d . 1 . .
C C18 0.30291(7) 0.62186(12) 0.58334(8) 0.0175(2) Uani d . 1 . .
H H18 0.3022 0.7109 0.6094 0.021 Uiso calc R 1 . .
C C19 0.37141(7) 0.57119(13) 0.56150(9) 0.0197(2) Uani d . 1 . .
C C20 0.37432(8) 0.44271(13) 0.52259(9) 0.0227(3) Uani d . 1 . .
H H20 0.4216 0.4105 0.5074 0.027 Uiso calc R 1 . .
C C21 0.30677(8) 0.36155(13) 0.50613(9) 0.0227(3) Uani d . 1 . .
H H21 0.3077 0.2730 0.4794 0.027 Uiso calc R 1 . .
C C22 0.23794(7) 0.40932(12) 0.52858(9) 0.0191(2) Uani d . 1 . .
H H22 0.1923 0.3527 0.5181 0.023 Uiso calc R 1 . .
C C23 0.16042(7) 0.59252(12) 0.59052(8) 0.0176(2) Uani d . 1 . .
H H23A 0.1425 0.5264 0.6332 0.021 Uiso calc R 1 . .
H H23B 0.1715 0.6803 0.6253 0.021 Uiso calc R 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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H5A O5 H5B . . 108.4(15) ?
H6A O6 H6B . . 102.7(15) ?
C16 N1 H1A . . 109.5 ?
C16 N1 H1B . . 109.5 ?
H1A N1 H1B . . 109.5 ?
C16 N1 H1C . . 109.5 ?
H1A N1 H1C . . 109.5 ?
H1B N1 H1C . . 109.5 ?
C23 N2 H2A . . 109.5 ?
C23 N2 H2B . . 109.5 ?
H2A N2 H2B . . 109.5 ?
C23 N2 H2C . . 109.5 ?
H2A N2 H2C . . 109.5 ?
H2B N2 H2C . . 109.5 ?
O2 C1 O1 . . 124.07(10) ?
O2 C1 C2 . . 119.50(10) ?
O1 C1 C2 . . 116.40(9) ?
C4 C2 C1 . . 113.34(9) ?
C4 C2 C3 . . 110.39(9) ?
C1 C2 C3 . . 108.67(9) ?
C4 C2 H2 . . 108.1 ?
C1 C2 H2 . . 108.1 ?
C3 C2 H2 . . 108.1 ?
O4 C3 O3 . . 125.78(10) ?
O4 C3 C2 . . 117.67(9) ?
O3 C3 C2 . . 116.51(10) ?
C9 C4 C5 . . 118.66(11) ?
C9 C4 C2 . . 121.95(10) ?
C5 C4 C2 . . 119.39(10) ?
C6 C5 C4 . . 120.74(11) ?
C6 C5 H5 . . 119.6 ?
C4 C5 H5 . . 119.6 ?
C7 C6 C5 . . 120.08(12) ?
C7 C6 H6 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C6 C7 C8 . . 119.63(12) ?
C6 C7 H7 . . 120.2 ?
C8 C7 H7 . . 120.2 ?
C9 C8 C7 . . 120.34(12) ?
C9 C8 H8 . . 119.8 ?
C7 C8 H8 . . 119.8 ?
C8 C9 C4 . . 120.53(11) ?
C8 C9 H9 . . 119.7 ?
C4 C9 H9 . . 119.7 ?
C11 C10 C15 . . 119.37(11) ?
C11 C10 C16 . . 118.79(10) ?
C15 C10 C16 . . 121.68(11) ?
C12 C11 C10 . . 119.51(11) ?
C12 C11 H11 . . 120.2 ?
C10 C11 H11 . . 120.2 ?
C13 C12 C11 . . 121.67(11) ?
C13 C12 Cl1 . . 119.33(9) ?
C11 C12 Cl1 . . 118.99(9) ?
C12 C13 C14 . . 118.56(11) ?
C12 C13 H13 . . 120.7 ?
C14 C13 H13 . . 120.7 ?
C15 C14 C13 . . 120.81(11) ?
C15 C14 H14 . . 119.6 ?
C13 C14 H14 . . 119.6 ?
C14 C15 C10 . . 120.02(11) ?
C14 C15 H15 . . 120.0 ?
C10 C15 H15 . . 120.0 ?
N1 C16 C10 . . 114.08(9) ?
N1 C16 H16A . . 108.7 ?
C10 C16 H16A . . 108.7 ?
N1 C16 H16B . . 108.7 ?
C10 C16 H16B . . 108.7 ?
H16A C16 H16B . . 107.6 ?
C18 C17 C22 . . 119.48(11) ?
C18 C17 C23 . . 120.18(11) ?
C22 C17 C23 . . 120.33(11) ?
C19 C18 C17 . . 119.10(11) ?
C19 C18 H18 . . 120.4 ?
C17 C18 H18 . . 120.4 ?
C20 C19 C18 . . 121.97(12) ?
C20 C19 Cl2 . . 118.99(10) ?
C18 C19 Cl2 . . 119.04(10) ?
C19 C20 C21 . . 118.74(11) ?
C19 C20 H20 . . 120.6 ?
C21 C20 H20 . . 120.6 ?
C22 C21 C20 . . 120.31(12) ?
C22 C21 H21 . . 119.8 ?
C20 C21 H21 . . 119.8 ?
C21 C22 C17 . . 120.38(11) ?
C21 C22 H22 . . 119.8 ?
C17 C22 H22 . . 119.8 ?
N2 C23 C17 . . 111.54(9) ?
N2 C23 H23A . . 109.3 ?
C17 C23 H23A . . 109.3 ?
N2 C23 H23B . . 109.3 ?
C17 C23 H23B . . 109.3 ?
H23A C23 H23B . . 108.0 ?
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
Cl1 C12 . 1.7427(12) ?
Cl2 C19 . 1.7448(13) ?
O1 C1 . 1.2714(14) ?
O2 C1 . 1.2501(14) ?
O3 C3 . 1.2559(14) ?
O4 C3 . 1.2538(14) ?
O5 H5A . 0.795(18) ?
O5 H5B . 0.840(18) ?
O6 H6A . 0.828(18) ?
O6 H6B . 0.855(17) ?
N1 C16 . 1.4921(14) ?
N1 H1A . 0.9100 ?
N1 H1B . 0.9100 ?
N1 H1C . 0.9100 ?
N2 C23 . 1.4935(15) ?
N2 H2A . 0.9100 ?
N2 H2B . 0.9100 ?
N2 H2C . 0.9100 ?
C1 C2 . 1.5338(15) ?
C2 C4 . 1.5199(15) ?
C2 C3 . 1.5503(15) ?
C2 H2 . 1.0000 ?
C4 C9 . 1.3960(16) ?
C4 C5 . 1.3969(16) ?
C5 C6 . 1.3937(17) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.3858(19) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.3916(19) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.3899(17) ?
C8 H8 . 0.9500 ?
C9 H9 . 0.9500 ?
C10 C11 . 1.3941(16) ?
C10 C15 . 1.3975(16) ?
C10 C16 . 1.5095(16) ?
C11 C12 . 1.3878(16) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.3822(17) ?
C13 C14 . 1.3914(18) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.3888(17) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 C18 . 1.3906(17) ?
C17 C22 . 1.3994(16) ?
C17 C23 . 1.5092(16) ?
C18 C19 . 1.3889(17) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.3818(18) ?
C20 C21 . 1.3901(19) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.3880(18) ?
C21 H21 . 0.9500 ?
C22 H22 . 0.9500 ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
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 H1A O2 . 0.91 1.89 2.7789(13) 165 y
N1 H1B O1 2_545 0.91 1.91 2.7891(14) 163 y
N1 H1C O4 4_564 0.91 1.82 2.7286(13) 175 y
N2 H2A O2 . 0.91 2.12 2.9783(13) 157 y
N2 H2A O4 . 0.91 2.40 2.9220(13) 117 y
N2 H2B O5 4_565 0.91 1.98 2.8530(14) 159 y
N2 H2C O5 2_545 0.91 2.01 2.8863(13) 162 y
O5 H5A O1 . 0.795(18) 1.931(18) 2.7158(12) 169.2(16) y
O5 H5B O3 2_545 0.841(17) 1.868(17) 2.6818(12) 162.6(15) y
O6 H6A O1 . 0.828(17) 2.060(17) 2.8559(13) 161.0(16) y
O6 H6B O3 3_576 0.856(17) 1.945(17) 2.7948(13) 172.3(16) y
C9 H9 O4 . 0.95 2.58 3.2035(15) 123 y
C15 H15 O2 . 0.95 2.39 3.2341(15) 148 y
C22 H22 O3 1_545 0.95 2.58 3.4936(15) 160 y
C23 H23A O6 3_566 0.99 2.49 3.3424(15) 144 y
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
O2 C1 C2 C4 . . . . 35.03(14) ?
O1 C1 C2 C4 . . . . -147.07(10) ?
O2 C1 C2 C3 . . . . -88.10(12) ?
O1 C1 C2 C3 . . . . 89.81(11) ?
C4 C2 C3 O4 . . . . -89.86(12) ?
C1 C2 C3 O4 . . . . 35.02(13) ?
C4 C2 C3 O3 . . . . 87.97(12) ?
C1 C2 C3 O3 . . . . -147.15(10) ?
C1 C2 C4 C9 . . . . -85.18(13) ?
C3 C2 C4 C9 . . . . 36.99(14) ?
C1 C2 C4 C5 . . . . 93.96(12) ?
C3 C2 C4 C5 . . . . -143.87(10) ?
C9 C4 C5 C6 . . . . 0.20(17) ?
C2 C4 C5 C6 . . . . -178.97(10) ?
C4 C5 C6 C7 . . . . -1.26(18) ?
C5 C6 C7 C8 . . . . 1.21(19) ?
C6 C7 C8 C9 . . . . -0.12(19) ?
C7 C8 C9 C4 . . . . -0.95(18) ?
C5 C4 C9 C8 . . . . 0.90(17) ?
C2 C4 C9 C8 . . . . -179.95(11) ?
C15 C10 C11 C12 . . . . 2.67(17) ?
C16 C10 C11 C12 . . . . -172.85(10) ?
C10 C11 C12 C13 . . . . -2.61(18) ?
C10 C11 C12 Cl1 . . . . 176.06(9) ?
C11 C12 C13 C14 . . . . 0.44(18) ?
Cl1 C12 C13 C14 . . . . -178.22(10) ?
C12 C13 C14 C15 . . . . 1.64(19) ?
C13 C14 C15 C10 . . . . -1.55(19) ?
C11 C10 C15 C14 . . . . -0.64(18) ?
C16 C10 C15 C14 . . . . 174.74(11) ?
C11 C10 C16 N1 . . . . -119.05(12) ?
C15 C10 C16 N1 . . . . 65.55(14) ?
C22 C17 C18 C19 . . . . 0.32(17) ?
C23 C17 C18 C19 . . . . 179.41(10) ?
C17 C18 C19 C20 . . . . 0.70(18) ?
C17 C18 C19 Cl2 . . . . -179.13(9) ?
C18 C19 C20 C21 . . . . -0.84(19) ?
Cl2 C19 C20 C21 . . . . 178.99(10) ?
C19 C20 C21 C22 . . . . -0.04(19) ?
C20 C21 C22 C17 . . . . 1.05(19) ?
C18 C17 C22 C21 . . . . -1.18(18) ?
C23 C17 C22 C21 . . . . 179.73(11) ?
C18 C17 C23 N2 . . . . 113.48(12) ?
C22 C17 C23 N2 . . . . -67.43(14) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656174
2 PubChem 139079463
