#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:13:01 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269770 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/82/7158253.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_7158253
loop_
_publ_author_name
'Yang, Kai'
'Luo, Shi-He'
'Chen, Si-Hong'
'Cao, Xi-Ying'
'Zhou, Yong-Jun'
'Lin, Yan-Lan'
'Huo, Yan-Ping'
'Wang, Zhao-Yang'
_publ_section_title
;
 Simple inorganic base promoted C-N and C-C formation: synthesis of
 benzo[4,5]imidazo[1,2-a]pyridines as functional AIEgens used for
 detecting picric acid.
;
_journal_issue                   37
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8133
_journal_page_last               8139
_journal_paper_doi               10.1039/d1ob01424b
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C23 H15 Cl N2'
_chemical_formula_sum            'C23 H15 Cl N2'
_chemical_formula_weight         354.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-03-26 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                106.386(12)
_cell_angle_beta                 91.697(10)
_cell_angle_gamma                116.134(12)
_cell_formula_units_Z            2
_cell_length_a                   9.8768(10)
_cell_length_b                   9.9849(14)
_cell_length_c                   10.2735(14)
_cell_measurement_reflns_used    1534
_cell_measurement_temperature    297
_cell_measurement_theta_max      25.1610
_cell_measurement_theta_min      3.9550
_cell_volume                     858.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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      297
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  80.00   1.00    1.32    --   15.65  77.00 -90.00   89
  2  ω     24.00  50.00   1.00    1.32    --  -16.28  37.00-180.00   26
  3  ω    -21.00  21.00   1.00    1.32    --  -16.28 -99.00 -60.00   42
  4  ω    -12.00  20.00   1.00    1.32    --  -16.28 -99.00  30.00   32
  5  ω    -52.00  42.00   1.00    1.32    --   15.65 -77.00 150.00   94
  6  ω    -86.00 -26.00   1.00    1.32    --  -16.28 -37.00   0.00   60
  7  ω     35.00  65.00   1.00    1.32    --   15.65 178.00 150.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0699745000
_diffrn_orient_matrix_UB_12      0.0092269000
_diffrn_orient_matrix_UB_13      -0.0221742000
_diffrn_orient_matrix_UB_21      -0.0389306000
_diffrn_orient_matrix_UB_22      -0.0768811000
_diffrn_orient_matrix_UB_23      -0.0493668000
_diffrn_orient_matrix_UB_31      -0.0140670000
_diffrn_orient_matrix_UB_32      0.0320117000
_diffrn_orient_matrix_UB_33      -0.0492029000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7162
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.408
_diffrn_reflns_theta_min         3.679
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0528
_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)+(0.0430P)²+0.1436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2349
_reflns_number_total             3948
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob01424b2.cif
_cod_data_source_block           exp_8359
_cod_depositor_comments
'Adding full bibliography for 7158252--7158256.cif.'
_cod_database_code               7158253
_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 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
;
_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 1.808
_oxdiff_exptl_absorpt_empirical_full_min 0.765
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 1.14694(9) 0.27551(12) 1.23176(7) 0.1091(4) Uani 1 1 d . . . . .
N1 N 0.63630(18) 0.23478(18) 0.56238(15) 0.0411(4) Uani 1 1 d . . . . .
N2 N 0.59795(18) 0.1956(2) 0.76849(16) 0.0456(4) Uani 1 1 d . . . . .
C1 C 0.6991(2) 0.2313(2) 0.68588(19) 0.0413(5) Uani 1 1 d . . . . .
C2 C 0.8559(2) 0.2666(2) 0.7073(2) 0.0463(5) Uani 1 1 d . . . . .
C3 C 0.9370(3) 0.3020(3) 0.6059(2) 0.0575(6) Uani 1 1 d . . . . .
H3 H 1.038990 0.323082 0.616499 0.069 Uiso 1 1 calc R U . . .
C4 C 0.8702(3) 0.3074(3) 0.4852(2) 0.0599(6) Uani 1 1 d . . . . .
H4 H 0.929536 0.331801 0.418450 0.072 Uiso 1 1 calc R U . . .
C5 C 0.7232(3) 0.2784(2) 0.4638(2) 0.0479(5) Uani 1 1 d . . . . .
C6 C 0.4818(2) 0.1929(2) 0.56927(19) 0.0414(5) Uani 1 1 d . . . . .
C7 C 0.3598(3) 0.1691(2) 0.4789(2) 0.0523(5) Uani 1 1 d . . . . .
H7 H 0.370728 0.178439 0.391763 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2228(3) 0.1315(3) 0.5237(2) 0.0596(6) Uani 1 1 d . . . . .
H8 H 0.138944 0.114809 0.465347 0.072 Uiso 1 1 calc R U . . .
C9 C 0.2048(3) 0.1173(3) 0.6542(2) 0.0595(6) Uani 1 1 d . . . . .
H9 H 0.110649 0.094702 0.682077 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3233(2) 0.1361(3) 0.7414(2) 0.0517(5) Uani 1 1 d . . . . .
H10 H 0.310325 0.124466 0.827544 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4648(2) 0.1732(2) 0.69860(19) 0.0429(5) Uani 1 1 d . . . . .
C12 C 0.9263(2) 0.2660(3) 0.8363(2) 0.0477(5) Uani 1 1 d . . . . .
C13 C 0.8528(3) 0.1478(3) 0.8926(2) 0.0605(6) Uani 1 1 d . . . . .
H13 H 0.755401 0.066467 0.849487 0.073 Uiso 1 1 calc R U . . .
C14 C 0.9220(3) 0.1488(3) 1.0120(3) 0.0723(7) Uani 1 1 d . . . . .
H14 H 0.872480 0.067218 1.047637 0.087 Uiso 1 1 calc R U . . .
C15 C 1.0639(3) 0.2706(3) 1.0777(2) 0.0667(7) Uani 1 1 d . . . . .
C16 C 1.1406(3) 0.3880(3) 1.0236(2) 0.0668(7) Uani 1 1 d . . . . .
H16 H 1.237973 0.468845 1.067333 0.080 Uiso 1 1 calc R U . . .
C17 C 1.0716(3) 0.3850(3) 0.9031(2) 0.0594(6) Uani 1 1 d . . . . .
H17 H 1.123788 0.464681 0.866007 0.071 Uiso 1 1 calc R U . . .
C18 C 0.6550(2) 0.3006(2) 0.3464(2) 0.0481(5) Uani 1 1 d . . . . .
C19 C 0.6312(3) 0.2038(3) 0.2134(2) 0.0647(7) Uani 1 1 d . . . . .
H19 H 0.654402 0.120409 0.196792 0.078 Uiso 1 1 calc R U . . .
C20 C 0.5731(3) 0.2299(3) 0.1045(2) 0.0719(7) Uani 1 1 d . . . . .
H20 H 0.557619 0.164129 0.014811 0.086 Uiso 1 1 calc R U . . .
C21 C 0.5381(3) 0.3518(3) 0.1277(2) 0.0625(6) Uani 1 1 d . . . . .
H21 H 0.497949 0.368442 0.054298 0.075 Uiso 1 1 calc R U . . .
C22 C 0.5627(3) 0.4493(3) 0.2599(2) 0.0619(6) Uani 1 1 d . . . . .
H22 H 0.539416 0.532624 0.276042 0.074 Uiso 1 1 calc R U . . .
C23 C 0.6212(3) 0.4248(3) 0.3683(2) 0.0572(6) Uani 1 1 d . . . . .
H23 H 0.638443 0.492332 0.457563 0.069 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 0.0033 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'
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
C5 N1 C1 122.54(17) . . ?
C5 N1 C6 131.45(17) . . ?
C6 N1 C1 105.97(14) . . ?
C1 N2 C11 105.06(15) . . ?
N1 C1 C2 118.85(16) . . ?
N2 C1 N1 112.28(16) . . ?
N2 C1 C2 128.86(17) . . ?
C1 C2 C12 120.41(17) . . ?
C3 C2 C1 117.43(19) . . ?
C3 C2 C12 122.16(19) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.00(19) . . ?
C5 C4 H4 119.0 . . ?
N1 C5 C18 119.41(18) . . ?
C4 C5 N1 117.25(18) . . ?
C4 C5 C18 123.22(18) . . ?
C7 C6 N1 133.70(18) . . ?
C7 C6 C11 121.86(19) . . ?
C11 C6 N1 104.43(16) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 C6 117.02(19) . . ?
C8 C7 H7 121.5 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.1(2) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.63(19) . . ?
C11 C10 H10 120.7 . . ?
N2 C11 C6 112.21(16) . . ?
N2 C11 C10 128.37(17) . . ?
C10 C11 C6 119.43(18) . . ?
C13 C12 C2 122.1(2) . . ?
C13 C12 C17 117.9(2) . . ?
C17 C12 C2 120.00(19) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(2) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 Cl1 119.5(2) . . ?
C16 C15 Cl1 119.7(2) . . ?
C16 C15 C14 120.8(2) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C12 C17 H17 119.3 . . ?
C16 C17 C12 121.5(2) . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C5 121.01(18) . . ?
C19 C18 C23 118.75(19) . . ?
C23 C18 C5 120.16(18) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(2) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
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
Cl1 C15 1.739(2) . ?
N1 C1 1.412(2) . ?
N1 C5 1.387(2) . ?
N1 C6 1.403(2) . ?
N2 C1 1.324(2) . ?
N2 C11 1.374(2) . ?
C1 C2 1.423(3) . ?
C2 C3 1.364(3) . ?
C2 C12 1.481(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.347(3) . ?
C5 C18 1.480(3) . ?
C6 C7 1.389(3) . ?
C6 C11 1.401(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.362(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.399(3) . ?
C12 C13 1.381(3) . ?
C12 C17 1.387(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(4) . ?
C15 C16 1.366(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(3) . ?
C18 C23 1.382(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(3) . ?
C23 H23 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
Cl1 C15 C16 C17 -178.23(17) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
N1 C1 C2 C12 179.26(17) . . . . ?
N1 C5 C18 C19 -115.3(2) . . . . ?
N1 C5 C18 C23 68.0(3) . . . . ?
N1 C6 C7 C8 -178.60(19) . . . . ?
N1 C6 C11 N2 -1.9(2) . . . . ?
N1 C6 C11 C10 177.65(17) . . . . ?
N2 C1 C2 C3 -179.1(2) . . . . ?
N2 C1 C2 C12 0.2(3) . . . . ?
C1 N1 C5 C4 4.6(3) . . . . ?
C1 N1 C5 C18 -171.62(17) . . . . ?
C1 N1 C6 C7 -176.9(2) . . . . ?
C1 N1 C6 C11 2.17(18) . . . . ?
C1 N2 C11 C6 0.8(2) . . . . ?
C1 N2 C11 C10 -178.7(2) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C1 C2 C12 C13 44.2(3) . . . . ?
C1 C2 C12 C17 -136.9(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C12 C13 C14 179.1(2) . . . . ?
C2 C12 C17 C16 179.99(19) . . . . ?
C3 C2 C12 C13 -136.5(2) . . . . ?
C3 C2 C12 C17 42.4(3) . . . . ?
C3 C4 C5 N1 -3.2(3) . . . . ?
C3 C4 C5 C18 172.9(2) . . . . ?
C4 C5 C18 C19 68.7(3) . . . . ?
C4 C5 C18 C23 -108.0(3) . . . . ?
C5 N1 C1 N2 176.15(16) . . . . ?
C5 N1 C1 C2 -3.0(3) . . . . ?
C5 N1 C6 C7 5.4(3) . . . . ?
C5 N1 C6 C11 -175.57(19) . . . . ?
C5 C18 C19 C20 -177.5(2) . . . . ?
C5 C18 C23 C22 177.9(2) . . . . ?
C6 N1 C1 N2 -1.9(2) . . . . ?
C6 N1 C1 C2 178.96(16) . . . . ?
C6 N1 C5 C4 -177.96(19) . . . . ?
C6 N1 C5 C18 5.8(3) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C6 C11 N2 177.25(18) . . . . ?
C7 C6 C11 C10 -3.2(3) . . . . ?
C7 C8 C9 C10 -2.0(3) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
C9 C10 C11 N2 -179.3(2) . . . . ?
C9 C10 C11 C6 1.2(3) . . . . ?
C11 N2 C1 N1 0.6(2) . . . . ?
C11 N2 C1 C2 179.74(19) . . . . ?
C11 C6 C7 C8 2.5(3) . . . . ?
C12 C2 C3 C4 -177.8(2) . . . . ?
C12 C13 C14 C15 1.6(4) . . . . ?
C13 C12 C17 C16 -1.1(3) . . . . ?
C13 C14 C15 Cl1 177.31(18) . . . . ?
C13 C14 C15 C16 -2.6(4) . . . . ?
C14 C15 C16 C17 1.7(4) . . . . ?
C15 C16 C17 C12 0.2(3) . . . . ?
C17 C12 C13 C14 0.2(3) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C18 C23 C22 1.1(3) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C18 -0.7(4) . . . . ?
C23 C18 C19 C20 -0.7(4) . . . . ?
