#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/89/1568933.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_1568933
loop_
_publ_author_name
'Missioui, Mohcine'
'Alsubari, Abdulsalam'
'Mague, Joel T.'
'Essassi, El Mokhtar'
'Ramli, Youssef'
_publ_section_title
;
 2-(3-Methyl-2-oxoquinoxalin-1-yl)-N-(4-methylphenyl)acetamide
;
_journal_coeditor_code           VM4060
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x230357
_journal_paper_doi               10.1107/S2414314623003577
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C18 H17 N3 O2'
_chemical_formula_moiety         'C18 H17 N3 O2'
_chemical_formula_sum            'C18 H17 N3 O2'
_chemical_formula_weight         307.34
_chemical_name_systematic
;
2-(3-Methyl-2-oxoquinoxalin-1-yl)-N-(4-methylphenyl)acetamide
;
_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           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 116.106(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2935(7)
_cell_length_b                   4.6933(2)
_cell_length_c                   18.7498(7)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      72.455
_cell_measurement_theta_min      4.722
_cell_volume                     1524.59(11)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2021)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
SHELXTL (Bruker, 2021)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5971
_diffrn_reflns_theta_full        72.550
_diffrn_reflns_theta_max         72.599
_diffrn_reflns_theta_min         2.550
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Sheldrick, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         5971
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0570
_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)+(0.0668P)²+0.6811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                4844
_reflns_number_total             5971
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            vm4060.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568933
#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   0.851
_shelx_estimated_absorpt_t_max   0.987
#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 0.79390(9) 0.2813(4) 0.96921(10) 0.0428(4) Uani d 1 . .
O O2 0.66001(9) 0.4321(3) 0.75510(11) 0.0439(4) Uani d 1 . .
N N1 0.91798(10) 0.6484(4) 0.90616(11) 0.0328(4) Uani d 1 . .
N N2 0.80138(10) 0.2332(4) 0.85180(10) 0.0303(4) Uani d 1 . .
N N3 0.60746(11) -0.0081(4) 0.71946(12) 0.0346(4) Uani d 1 . .
H H3A 0.6168(16) -0.194(7) 0.7296(16) 0.048(8) Uiso d 1 . .
C C1 0.83439(12) 0.3204(5) 0.80215(12) 0.0303(5) Uani d 1 . .
C C2 0.81095(14) 0.2121(6) 0.72561(14) 0.0425(6) Uani d 1 . .
H H2 0.771477 0.071925 0.705499 0.051 Uiso calc 1 . .
C C3 0.84517(17) 0.3090(7) 0.67925(15) 0.0522(8) Uani d 1 . .
H H3 0.828981 0.235039 0.627189 0.063 Uiso calc 1 . .
C C4 0.90311(16) 0.5136(7) 0.70797(16) 0.0527(8) Uani d 1 . .
H H4 0.926420 0.578486 0.675630 0.063 Uiso calc 1 . .
C C5 0.92664(14) 0.6221(6) 0.78309(15) 0.0433(6) Uani d 1 . .
H H5 0.966159 0.762259 0.802523 0.052 Uiso calc 1 . .
C C6 0.89276(12) 0.5272(5) 0.83112(12) 0.0322(5) Uani d 1 . .
C C7 0.88615(11) 0.5649(5) 0.95044(12) 0.0305(5) Uani d 1 . .
C C8 0.82374(12) 0.3501(5) 0.92579(12) 0.0306(5) Uani d 1 . .
C C9 0.91077(14) 0.6936(6) 1.03080(14) 0.0426(6) Uani d 1 . .
H H9A 0.952575 0.830084 1.041179 0.064 Uiso calc 1 . .
H H9B 0.929002 0.543057 1.071109 0.064 Uiso calc 1 . .
H H9C 0.866893 0.792162 1.032824 0.064 Uiso calc 1 . .
C C10 0.73747(12) 0.0317(5) 0.82339(15) 0.0377(5) Uani d 1 . .
H H10A 0.728584 -0.036647 0.868641 0.045 Uiso calc 1 . .
H H10B 0.750558 -0.134921 0.799270 0.045 Uiso calc 1 . .
C C11 0.66396(12) 0.1729(4) 0.76175(13) 0.0316(5) Uani d 1 . .
C C12 0.53264(11) 0.0608(7) 0.65663(13) 0.0294(5) Uani d 0.503(2) A 1
C C13 0.46472(15) 0.0306(7) 0.66460(13) 0.0336(7) Uani d 0.503(2) A 1
H H13 0.466547 -0.031354 0.713638 0.040 Uiso calc 0.503(2) A 1
C C14 0.39412(11) 0.0910(7) 0.60083(17) 0.0356(9) Uani d 0.503(2) A 1
H H14 0.347698 0.070370 0.606282 0.043 Uiso calc 0.503(2) A 1
C C15 0.39144(11) 0.1817(7) 0.52909(14) 0.0343(7) Uani d 0.503(2) A 1
C C16 0.45936(15) 0.2119(7) 0.52111(12) 0.0354(7) Uani d 0.503(2) A 1
H H16 0.457528 0.273880 0.472078 0.042 Uiso calc 0.503(2) A 1
C C17 0.52996(12) 0.1515(7) 0.58488(16) 0.0334(7) Uani d 0.503(2) A 1
H H17 0.576378 0.172158 0.579433 0.040 Uiso calc 0.503(2) A 1
C C18 0.3136(3) 0.2476(16) 0.4594(4) 0.0433(14) Uani d 0.503(2) A 1
H H18A 0.317427 0.220882 0.409396 0.065 Uiso calc 0.503(2) A 1
H H18B 0.299208 0.445281 0.463168 0.065 Uiso calc 0.503(2) A 1
H H18C 0.274261 0.118941 0.460865 0.065 Uiso calc 0.503(2) A 1
C C12A 0.53474(11) 0.0803(6) 0.65812(15) 0.0294(5) Uani d 0.497(2) A 2
C C13A 0.47318(16) -0.1031(5) 0.64255(17) 0.0336(7) Uani d 0.497(2) A 2
H H13A 0.480998 -0.274459 0.672089 0.040 Uiso calc 0.497(2) A 2
C C14A 0.40017(13) -0.0359(6) 0.58377(18) 0.0356(9) Uani d 0.497(2) A 2
H H14A 0.358098 -0.161254 0.573130 0.043 Uiso calc 0.497(2) A 2
C C15A 0.38873(11) 0.2148(6) 0.54055(15) 0.0343(7) Uani d 0.497(2) A 2
C C16A 0.45030(16) 0.3982(5) 0.55611(16) 0.0354(7) Uani d 0.497(2) A 2
H H16A 0.442477 0.569545 0.526577 0.042 Uiso calc 0.497(2) A 2
C C17A 0.52330(13) 0.3310(6) 0.61490(17) 0.0334(7) Uani d 0.497(2) A 2
H H17A 0.565379 0.456344 0.625535 0.040 Uiso calc 0.497(2) A 2
C C18A 0.3093(3) 0.295(2) 0.4756(3) 0.0433(14) Uani d 0.497(2) A 2
H H18D 0.313503 0.340756 0.426650 0.065 Uiso calc 0.497(2) A 2
H H18E 0.289595 0.461028 0.492575 0.065 Uiso calc 0.497(2) A 2
H H18F 0.273790 0.134311 0.465835 0.065 Uiso calc 0.497(2) A 2
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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_
_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 N1 C6 . . 118.2(2) ?
C8 N2 C1 . . 121.48(19) ?
C8 N2 C10 . . 117.92(19) ?
C1 N2 C10 . . 120.41(19) ?
C11 N3 C12A . . 123.3(2) ?
C11 N3 C12 . . 127.3(2) ?
C11 N3 H3A . . 117.3(18) ?
C12A N3 H3A . . 119.3(18) ?
C12 N3 H3A . . 115.4(18) ?
C2 C1 N2 . . 122.7(2) ?
C2 C1 C6 . . 119.4(2) ?
N2 C1 C6 . . 117.85(19) ?
C3 C2 C1 . . 119.9(3) ?
C3 C2 H2 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C2 C3 C4 . . 120.7(2) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C5 C4 C3 . . 120.0(2) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.4(3) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
N1 C6 C5 . . 117.8(2) ?
N1 C6 C1 . . 122.57(19) ?
C5 C6 C1 . . 119.6(2) ?
N1 C7 C8 . . 123.88(19) ?
N1 C7 C9 . . 119.7(2) ?
C8 C7 C9 . . 116.4(2) ?
O1 C8 N2 . . 122.2(2) ?
O1 C8 C7 . . 121.7(2) ?
N2 C8 C7 . . 116.01(18) ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N2 C10 C11 . . 110.41(17) ?
N2 C10 H10A . . 109.6 ?
C11 C10 H10A . . 109.6 ?
N2 C10 H10B . . 109.6 ?
C11 C10 H10B . . 109.6 ?
H10A C10 H10B . . 108.1 ?
O2 C11 N3 . . 125.1(2) ?
O2 C11 C10 . . 120.2(2) ?
N3 C11 C10 . . 114.60(18) ?
C13 C12 C17 . . 120.0 ?
C13 C12 N3 . . 122.8(2) ?
C17 C12 N3 . . 117.2(2) ?
C12 C13 C14 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C13 C14 C15 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C16 C15 C14 . . 120.0 ?
C16 C15 C18 . . 120.4(4) ?
C14 C15 C18 . . 119.6(4) ?
C15 C16 C17 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C17 C16 H16 . . 120.0 ?
C16 C17 C12 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C12 C17 H17 . . 120.0 ?
C15 C18 H18A . . 109.5 ?
C15 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C15 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C13A C12A C17A . . 120.0 ?
C13A C12A N3 . . 115.8(2) ?
C17A C12A N3 . . 124.2(2) ?
C12A C13A C14A . . 120.0 ?
C12A C13A H13A . . 120.0 ?
C14A C13A H13A . . 120.0 ?
C15A C14A C13A . . 120.0 ?
C15A C14A H14A . . 120.0 ?
C13A C14A H14A . . 120.0 ?
C16A C15A C14A . . 120.0 ?
C16A C15A C18A . . 118.7(5) ?
C14A C15A C18A . . 121.3(5) ?
C15A C16A C17A . . 120.0 ?
C15A C16A H16A . . 120.0 ?
C17A C16A H16A . . 120.0 ?
C16A C17A C12A . . 120.0 ?
C16A C17A H17A . . 120.0 ?
C12A C17A H17A . . 120.0 ?
C15A C18A H18D . . 109.5 ?
C15A C18A H18E . . 109.5 ?
H18D C18A H18E . . 109.5 ?
C15A C18A H18F . . 109.5 ?
H18D C18A H18F . . 109.5 ?
H18E C18A H18F . . 109.5 ?
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 C8 . 1.229(3) ?
O2 C11 . 1.222(3) ?
N1 C7 . 1.292(3) ?
N1 C6 . 1.392(3) ?
N2 C8 . 1.373(3) ?
N2 C1 . 1.401(3) ?
N2 C10 . 1.456(3) ?
N3 C11 . 1.333(3) ?
N3 C12A . 1.429(2) ?
N3 C12 . 1.442(2) ?
N3 H3A . 0.89(3) ?
C1 C2 . 1.397(3) ?
C1 C6 . 1.402(3) ?
C2 C3 . 1.379(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.390(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.373(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.398(3) ?
C5 H5 . 0.9500 ?
C7 C8 . 1.480(3) ?
C7 C9 . 1.493(3) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 C11 . 1.531(3) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C12 C13 . 1.3900 ?
C12 C17 . 1.3900 ?
C13 C14 . 1.3900 ?
C13 H13 . 0.9500 ?
C14 C15 . 1.3900 ?
C14 H14 . 0.9500 ?
C15 C16 . 1.3900 ?
C15 C18 . 1.527(3) ?
C16 C17 . 1.3900 ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C12A C13A . 1.3900 ?
C12A C17A . 1.3900 ?
C13A C14A . 1.3900 ?
C13A H13A . 0.9500 ?
C14A C15A . 1.3900 ?
C14A H14A . 0.9500 ?
C15A C16A . 1.3900 ?
C15A C18A . 1.527(3) ?
C16A C17A . 1.3900 ?
C16A H16A . 0.9500 ?
C17A H17A . 0.9500 ?
C18A H18D . 0.9800 ?
C18A H18E . 0.9800 ?
C18A H18F . 0.9800 ?
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
N3 H3A O2 1_545 0.89(3) 1.91(3) 2.790(2) 167(3) yes
C10 H10B O2 1_545 0.99 2.57 3.179(3) 120 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
C8 N2 C1 C2 . . . . -177.8(2) ?
C10 N2 C1 C2 . . . . -2.9(3) ?
C8 N2 C1 C6 . . . . 1.5(3) ?
C10 N2 C1 C6 . . . . 176.39(18) ?
N2 C1 C2 C3 . . . . 179.3(2) ?
C6 C1 C2 C3 . . . . 0.0(3) ?
C1 C2 C3 C4 . . . . 0.1(4) ?
C2 C3 C4 C5 . . . . -0.2(4) ?
C3 C4 C5 C6 . . . . 0.2(4) ?
C7 N1 C6 C5 . . . . 178.99(19) ?
C7 N1 C6 C1 . . . . 0.2(3) ?
C4 C5 C6 N1 . . . . -178.9(2) ?
C4 C5 C6 C1 . . . . -0.1(3) ?
C2 C1 C6 N1 . . . . 178.75(19) ?
N2 C1 C6 N1 . . . . -0.6(3) ?
C2 C1 C6 C5 . . . . 0.0(3) ?
N2 C1 C6 C5 . . . . -179.35(19) ?
C6 N1 C7 C8 . . . . -0.7(3) ?
C6 N1 C7 C9 . . . . -178.98(19) ?
C1 N2 C8 O1 . . . . 178.05(19) ?
C10 N2 C8 O1 . . . . 3.1(3) ?
C1 N2 C8 C7 . . . . -2.0(3) ?
C10 N2 C8 C7 . . . . -176.93(17) ?
N1 C7 C8 O1 . . . . -178.4(2) ?
C9 C7 C8 O1 . . . . -0.1(3) ?
N1 C7 C8 N2 . . . . 1.6(3) ?
C9 C7 C8 N2 . . . . 179.90(18) ?
C8 N2 C10 C11 . . . . 104.1(2) ?
C1 N2 C10 C11 . . . . -71.0(2) ?
C12A N3 C11 O2 . . . . 2.2(4) ?
C12 N3 C11 O2 . . . . 2.3(4) ?
C12A N3 C11 C10 . . . . -178.9(2) ?
C12 N3 C11 C10 . . . . -178.8(2) ?
N2 C10 C11 O2 . . . . -15.5(3) ?
N2 C10 C11 N3 . . . . 165.5(2) ?
C11 N3 C12 C13 . . . . -110.6(3) ?
C11 N3 C12 C17 . . . . 71.6(3) ?
C17 C12 C13 C14 . . . . 0.0 ?
N3 C12 C13 C14 . . . . -177.7(3) ?
C12 C13 C14 C15 . . . . 0.0 ?
C13 C14 C15 C16 . . . . 0.0 ?
C13 C14 C15 C18 . . . . -179.99(8) ?
C14 C15 C16 C17 . . . . 0.0 ?
C18 C15 C16 C17 . . . . 179.99(8) ?
C15 C16 C17 C12 . . . . 0.0 ?
C13 C12 C17 C16 . . . . 0.0 ?
N3 C12 C17 C16 . . . . 177.8(3) ?
C11 N3 C12A C13A . . . . -154.7(2) ?
C11 N3 C12A C17A . . . . 25.5(4) ?
C17A C12A C13A C14A . . . . 0.0 ?
N3 C12A C13A C14A . . . . -179.8(3) ?
C12A C13A C14A C15A . . . . 0.0 ?
C13A C14A C15A C16A . . . . 0.0 ?
C13A C14A C15A C18A . . . . 179.99(8) ?
C14A C15A C16A C17A . . . . 0.0 ?
C18A C15A C16A C17A . . . . -179.99(7) ?
C15A C16A C17A C12A . . . . 0.0 ?
C13A C12A C17A C16A . . . . 0.0 ?
N3 C12A C17A C16A . . . . 179.8(3) ?
