#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:47:53 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569122.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1569122
loop_
_publ_author_name
'Lei, Zhen'
'Zhao, Pei'
'Pei, Xiao-Li'
'Ube, Hitoshi'
'Ehara, Masahiro'
'Shionoya, Mitsuhiko'
_publ_section_title
;
 Photoluminescence control by atomically precise surface metallization of
 C-centered hexagold(i) clusters using N-heterocyclic carbenes.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6207
_journal_page_last               6215
_journal_paper_doi               10.1039/d3sc01976d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C19 H17 N4, Cl, H2 O'
_chemical_formula_sum            'C19 H19 Cl N4 O'
_chemical_formula_weight         354.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-09-21 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.9170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3991(2)
_cell_length_b                   9.82400(10)
_cell_length_c                   13.8269(2)
_cell_measurement_reflns_used    7268
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      71.6740
_cell_measurement_theta_min      3.4680
_cell_volume                     1750.29(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  28.00   0.50    0.50    --    0.00  38.00-180.00   52
  2  ω    -88.00  10.00   0.50    0.50    --    0.00 -57.00   0.00  196
  3  ω    -24.00  26.00   0.50    0.50    --    0.00 -57.00 120.00  100
  4  ω    -68.00 -35.00   0.50    0.50    --    0.00 -57.00 120.00   66
  5  ω    152.00 178.00   0.50    0.50    --   95.70  61.00-180.00   52
  6  ω      6.00  36.00   0.50    0.50    --   95.70 -45.00-150.00   60
  7  ω     46.00 129.00   0.50    0.50    --   95.70 -77.00-180.00  166
  8  ω    106.00 144.00   0.50    0.50    --   95.70  61.00-180.00   76
  9  ω      7.00 117.00   0.50    0.50    --   95.70 -61.00  30.00  220
 10  ω     87.00 120.00   0.50    0.50    --   95.70 -45.00-150.00   66
 11  ω     61.00 174.00   0.50    0.50    --   95.70  77.00 -30.00  226
 12  ω     72.00 122.00   0.50    0.50    --   95.70 -61.00-180.00  100
 13  ω     71.00 149.00   0.50    0.50    --   95.70 -15.00 150.00  156
 14  ω     26.00  51.00   0.50    0.50    --   95.70 -15.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1078647000
_diffrn_orient_matrix_UB_12      0.0346863000
_diffrn_orient_matrix_UB_13      -0.0125115000
_diffrn_orient_matrix_UB_21      -0.0400151000
_diffrn_orient_matrix_UB_22      0.1410598000
_diffrn_orient_matrix_UB_23      -0.0419176000
_diffrn_orient_matrix_UB_31      0.0323356000
_diffrn_orient_matrix_UB_32      0.0591928000
_diffrn_orient_matrix_UB_33      0.1073051000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8598
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.121
_diffrn_reflns_theta_min         4.070
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0393
_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)+(0.0550P)²+1.1710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3247
_reflns_number_total             3359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01976d2.cif
_cod_data_source_block           BIPc2-HCl
_cod_depositor_comments
'Adding full bibliography for 1569121--1569126.cif.'
_cod_database_code               1569122
_shelx_shelxl_version_number     2018/3
_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.
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Free rotating group:
 O1(H1A,H1B)
1.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B)
1.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C21(H21), C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.047
_oxdiff_exptl_absorpt_empirical_full_min 0.643
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.83447(3) 0.47685(4) 0.83138(3) 0.02819(13) Uani 1 1 d . . . . .
O1 O 0.69725(11) 0.22008(15) 0.82932(10) 0.0384(3) Uani 1 1 d G . . . .
H1A H 0.695556 0.158729 0.785549 0.058 Uiso 1 1 d G U . . .
H1B H 0.743768 0.278159 0.827685 0.058 Uiso 1 1 d G U . . .
N2 N 0.53582(10) 0.58288(13) 0.71397(9) 0.0205(3) Uani 1 1 d . . . . .
N9 N 0.47893(10) 0.38707(13) 0.64662(10) 0.0235(3) Uani 1 1 d . . . . .
N16 N 0.35989(11) 0.22515(14) 0.74344(10) 0.0253(3) Uani 1 1 d . . . . .
N23 N 0.53943(11) 0.64624(14) 0.93419(10) 0.0276(3) Uani 1 1 d . . . . .
C1 C 0.54589(12) 0.44853(17) 0.72298(12) 0.0232(3) Uani 1 1 d . . . . .
H1 H 0.593090 0.403894 0.775316 0.028 Uiso 1 1 calc R U . . .
C3 C 0.45721(11) 0.61136(16) 0.62667(11) 0.0197(3) Uani 1 1 d . . . . .
C4 C 0.41773(12) 0.73383(16) 0.58161(11) 0.0226(3) Uani 1 1 d . . . . .
H4 H 0.442920 0.817483 0.609276 0.027 Uiso 1 1 calc R U . . .
C5 C 0.33870(13) 0.72383(18) 0.49314(12) 0.0273(4) Uani 1 1 d . . . . .
H5 H 0.309777 0.803138 0.460512 0.033 Uiso 1 1 calc R U . . .
C6 C 0.30096(13) 0.59764(19) 0.45126(12) 0.0292(4) Uani 1 1 d . . . . .
H6 H 0.247576 0.595728 0.391824 0.035 Uiso 1 1 calc R U . . .
C7 C 0.34078(13) 0.47609(18) 0.49575(13) 0.0267(4) Uani 1 1 d . . . . .
H7 H 0.315805 0.392396 0.467979 0.032 Uiso 1 1 calc R U . . .
C8 C 0.42040(12) 0.48614(16) 0.58448(12) 0.0217(3) Uani 1 1 d . . . . .
C10 C 0.46814(14) 0.24006(17) 0.62946(14) 0.0298(4) Uani 1 1 d . . . . .
H10A H 0.530495 0.195104 0.668928 0.036 Uiso 1 1 calc R U . . .
H10B H 0.461554 0.221439 0.559086 0.036 Uiso 1 1 calc R U . . .
C11 C 0.37541(12) 0.18152(15) 0.65697(11) 0.0215(3) Uani 1 1 d . . . . .
C12 C 0.31494(13) 0.08394(17) 0.59618(12) 0.0269(3) Uani 1 1 d . . . . .
H12 H 0.327615 0.058609 0.535823 0.032 Uiso 1 1 calc R U . . .
C13 C 0.23521(14) 0.02478(17) 0.62699(14) 0.0313(4) Uani 1 1 d . . . . .
H13 H 0.193454 -0.041747 0.588039 0.038 Uiso 1 1 calc R U . . .
C14 C 0.21887(13) 0.06626(18) 0.71639(14) 0.0310(4) Uani 1 1 d . . . . .
H14 H 0.166790 0.026999 0.739838 0.037 Uiso 1 1 calc R U . . .
C15 C 0.28141(13) 0.16748(18) 0.77071(13) 0.0291(4) Uani 1 1 d . . . . .
H15 H 0.268076 0.197273 0.829789 0.035 Uiso 1 1 calc R U . . .
C17 C 0.59536(12) 0.68451(17) 0.78545(12) 0.0245(3) Uani 1 1 d . . . . .
H17A H 0.610199 0.762240 0.748400 0.029 Uiso 1 1 calc R U . . .
H17B H 0.660998 0.645043 0.822742 0.029 Uiso 1 1 calc R U . . .
C18 C 0.53675(12) 0.73156(16) 0.85813(11) 0.0224(3) Uani 1 1 d . . . . .
C19 C 0.48413(14) 0.85468(18) 0.84585(13) 0.0318(4) Uani 1 1 d . . . . .
H19 H 0.484972 0.912252 0.792688 0.038 Uiso 1 1 calc R U . . .
C20 C 0.43034(15) 0.88993(19) 0.91447(14) 0.0374(4) Uani 1 1 d . . . . .
H20 H 0.393563 0.971276 0.907564 0.045 Uiso 1 1 calc R U . . .
C21 C 0.43189(14) 0.80316(19) 0.99315(13) 0.0328(4) Uani 1 1 d . . . . .
H21 H 0.396412 0.824439 1.040310 0.039 Uiso 1 1 calc R U . . .
C22 C 0.48776(14) 0.68346(18) 0.99996(13) 0.0317(4) Uani 1 1 d . . . . .
H22 H 0.489460 0.625418 1.053517 0.038 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.3639 0.7018 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A O1 H1B 109.5 . . ?
C1 N2 C3 108.26(13) . . ?
C1 N2 C17 125.93(13) . . ?
C3 N2 C17 125.79(13) . . ?
C1 N9 C8 108.47(13) . . ?
C1 N9 C10 126.32(14) . . ?
C8 N9 C10 125.22(14) . . ?
C15 N16 C11 116.30(14) . . ?
C22 N23 C18 117.16(15) . . ?
N2 C1 H1 124.8 . . ?
N9 C1 N2 110.35(14) . . ?
N9 C1 H1 124.8 . . ?
C4 C3 N2 131.69(15) . . ?
C4 C3 C8 121.93(14) . . ?
C8 C3 N2 106.37(13) . . ?
C3 C4 H4 122.0 . . ?
C5 C4 C3 116.05(15) . . ?
C5 C4 H4 122.0 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.96(15) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.91(15) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 121.9 . . ?
C6 C7 C8 116.13(15) . . ?
C8 C7 H7 121.9 . . ?
N9 C8 C3 106.54(13) . . ?
N9 C8 C7 131.45(15) . . ?
C7 C8 C3 122.01(15) . . ?
N9 C10 H10A 109.0 . . ?
N9 C10 H10B 109.0 . . ?
N9 C10 C11 112.73(13) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N16 C11 C10 116.31(14) . . ?
N16 C11 C12 123.83(14) . . ?
C12 C11 C10 119.79(14) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.56(15) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.66(16) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.66(15) . . ?
C15 C14 H14 120.7 . . ?
N16 C15 C14 123.95(15) . . ?
N16 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
N2 C17 H17A 109.3 . . ?
N2 C17 H17B 109.3 . . ?
N2 C17 C18 111.66(12) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
N23 C18 C17 115.18(14) . . ?
N23 C18 C19 123.09(16) . . ?
C19 C18 C17 121.74(15) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.50(16) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.26(16) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 121.0 . . ?
C20 C21 C22 118.06(17) . . ?
C22 C21 H21 121.0 . . ?
N23 C22 C21 123.93(16) . . ?
N23 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1A 0.8500 . ?
O1 H1B 0.8499 . ?
N2 C1 1.329(2) . ?
N2 C3 1.3955(19) . ?
N2 C17 1.476(2) . ?
N9 C1 1.328(2) . ?
N9 C8 1.390(2) . ?
N9 C10 1.464(2) . ?
N16 C11 1.339(2) . ?
N16 C15 1.337(2) . ?
N23 C18 1.338(2) . ?
N23 C22 1.336(2) . ?
C1 H1 0.9300 . ?
C3 C4 1.391(2) . ?
C3 C8 1.393(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.509(2) . ?
C11 C12 1.381(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.508(2) . ?
C18 C19 1.387(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9300 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C3 C4 C5 179.46(15) . . . . ?
N2 C3 C8 N9 -0.93(16) . . . . ?
N2 C3 C8 C7 179.97(14) . . . . ?
N2 C17 C18 N23 78.94(17) . . . . ?
N2 C17 C18 C19 -100.99(17) . . . . ?
N9 C10 C11 N16 -43.6(2) . . . . ?
N9 C10 C11 C12 139.25(16) . . . . ?
N16 C11 C12 C13 -1.7(2) . . . . ?
N23 C18 C19 C20 -1.2(3) . . . . ?
C1 N2 C3 C4 -178.31(16) . . . . ?
C1 N2 C3 C8 0.43(16) . . . . ?
C1 N2 C17 C18 -96.36(17) . . . . ?
C1 N9 C8 C3 1.12(16) . . . . ?
C1 N9 C8 C7 -179.90(16) . . . . ?
C1 N9 C10 C11 102.99(18) . . . . ?
C3 N2 C1 N9 0.28(16) . . . . ?
C3 N2 C17 C18 81.74(18) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C4 C3 C8 N9 177.96(13) . . . . ?
C4 C3 C8 C7 -1.1(2) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 0.0(2) . . . . ?
C6 C7 C8 N9 -178.22(15) . . . . ?
C6 C7 C8 C3 0.6(2) . . . . ?
C8 N9 C1 N2 -0.88(17) . . . . ?
C8 N9 C10 C11 -77.4(2) . . . . ?
C8 C3 C4 C5 0.9(2) . . . . ?
C10 N9 C1 N2 178.77(13) . . . . ?
C10 N9 C8 C3 -178.53(13) . . . . ?
C10 N9 C8 C7 0.5(3) . . . . ?
C10 C11 C12 C13 175.25(15) . . . . ?
C11 N16 C15 C14 1.3(2) . . . . ?
C11 C12 C13 C14 0.5(2) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C13 C14 C15 N16 -2.4(3) . . . . ?
C15 N16 C11 C10 -176.24(14) . . . . ?
C15 N16 C11 C12 0.8(2) . . . . ?
C17 N2 C1 N9 178.65(13) . . . . ?
C17 N2 C3 C4 3.3(3) . . . . ?
C17 N2 C3 C8 -177.95(13) . . . . ?
C17 C18 C19 C20 178.76(16) . . . . ?
C18 N23 C22 C21 0.5(3) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 N23 -0.7(3) . . . . ?
C22 N23 C18 C17 -179.47(15) . . . . ?
C22 N23 C18 C19 0.5(2) . . . . ?
