#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/74/7157462.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_7157462
loop_
_publ_author_name
'Fang, Benyao'
'Hou, Jiao'
'Tian, Jinyue'
'Yu, Wenquan'
'Chang, Junbiao'
_publ_section_title
;
 Synthesis of phenanthridines by I₂-mediated sp³ C-H
 amination.
;
_journal_issue                   17
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3312
_journal_page_last               3323
_journal_paper_doi               10.1039/d0ob00433b
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C20 H14 Cl N'
_chemical_formula_sum            'C20 H14 Cl N'
_chemical_formula_weight         303.77
_chemical_melting_point          445.0(10)
_chemical_name_systematic        2-chloro-6-(p-tolyl)phenanthridine
_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     iterative
_audit_creation_date             2019-10-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-28 deposited with the CCDC.	2020-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                105.531(8)
_cell_angle_beta                 91.027(9)
_cell_angle_gamma                101.719(10)
_cell_formula_units_Z            2
_cell_length_a                   5.5878(7)
_cell_length_b                   10.8004(11)
_cell_length_c                   13.7039(12)
_cell_measurement_reflns_used    1265
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4740
_cell_measurement_theta_min      4.3670
_cell_volume                     777.93(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  36.00   1.00    1.00    --  -33.50  77.00   0.00   98
  2  ω    -36.00  74.00   1.00    1.00    --   36.54 -19.00 -30.00  110
  3  ω     29.00 102.00   1.00    1.00    --   36.54-142.00 106.00   73
  4  ω     -4.00  77.00   1.00    1.00    --   36.54 -99.00-120.00   81
  5  ω     -4.00  77.00   1.00    1.00    --   36.54 -99.00   0.00   81
  6  ω     18.00 105.00   1.00    1.00    --   36.54  57.00-180.00   87
  7  ω     57.00 111.00   1.00    1.00    --   36.54 178.00-180.00   54
  8  ω      8.00 106.00   1.00    1.00    --   36.54  77.00  30.00   98
  9  ω      8.00 106.00   1.00    1.00    --   36.54  77.00 120.00   98
 10  ω     18.00 105.00   1.00    1.00    --   36.54  57.00 150.00   87
 11  ω    -31.00  31.00   1.00    1.00    --   36.54 -57.00 -90.00   62
 12  ω     61.00  86.00   1.00    1.00    --   36.54 178.00 -30.00   25
 13  ω     37.00 148.00   1.00    2.50    --  108.00 -15.00  60.00  111
 14  ω     37.00 129.00   1.00    2.50    --  108.00 -30.00-120.00   92
 15  ω     40.00 124.00   1.00    2.50    --  108.00 -45.00   0.00   84
 16  ω     38.00  99.00   1.00    2.50    --  108.00 -94.00 150.00   61
 17  ω     46.00 109.00   1.00    2.50    --  108.00 -94.00  30.00   63
 18  ω    111.00 138.00   1.00    2.50    --  108.00 111.00-120.00   27
 19  ω     40.00 108.00   1.00    2.50    --  108.00 -77.00 -60.00   68
 20  ω     79.00 110.00   1.00    2.50    --  108.00 -94.00-180.00   31
 21  ω     39.00 128.00   1.00    2.50    --  108.00 -45.00 120.00   89
 22  ω     89.00 116.00   1.00    2.50    --  108.00 -77.00  30.00   27
 23  ω     88.00 177.00   1.00    2.50    --  108.00  30.00  60.00   89
 24  ω     38.00 109.00   1.00    2.50    --  108.00-111.00 -60.00   71
 25  ω     80.00 107.00   1.00    2.50    --  108.00 -15.00-180.00   27
;
_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      -0.1028395000
_diffrn_orient_matrix_UB_12      -0.1277592000
_diffrn_orient_matrix_UB_13      -0.0845308000
_diffrn_orient_matrix_UB_21      -0.0653036000
_diffrn_orient_matrix_UB_22      -0.0741416000
_diffrn_orient_matrix_UB_23      0.0808538000
_diffrn_orient_matrix_UB_31      -0.2547576000
_diffrn_orient_matrix_UB_32      0.0342929000
_diffrn_orient_matrix_UB_33      0.0034053000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5607
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         4.351
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.297
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/hexane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0559
_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)+(0.1092P)²+0.0003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1915
_reflns_number_total             2778
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob00433b2.cif
_cod_data_source_block           201910251
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '444-446' was changed to
'445.0(10)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7157462.cif.
;
_cod_original_cell_volume        777.92(15)
_cod_database_code               7157462
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C20H20O4N1
_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_max   0.816
_shelx_estimated_absorpt_t_min   0.677
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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 1.877
_oxdiff_exptl_absorpt_empirical_full_min 0.739
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
C1 C 0.3317(5) 0.9959(2) 0.33144(18) 0.0701(7) Uani 1 1 d . . . . .
H1 H 0.2466 0.9922 0.3887 0.084 Uiso 1 1 calc R . . . .
C2 C 0.5587(6) 1.0771(2) 0.34083(19) 0.0744(7) Uani 1 1 d . . . . .
C3 C 0.6915(5) 1.0877(2) 0.2581(2) 0.0704(7) Uani 1 1 d . . . . .
H3 H 0.8455 1.1435 0.2669 0.084 Uiso 1 1 calc R . . . .
C4 C 0.5919(4) 1.0148(2) 0.16344(18) 0.0630(6) Uani 1 1 d . . . . .
H4 H 0.6788 1.0215 0.1072 0.076 Uiso 1 1 calc R . . . .
C5 C 0.3606(4) 0.9298(2) 0.14974(17) 0.0557(6) Uani 1 1 d . . . . .
C6 C 0.2282(4) 0.9181(2) 0.23463(17) 0.0584(6) Uani 1 1 d . . . . .
C7 C -0.0055(4) 0.8255(2) 0.21642(18) 0.0590(6) Uani 1 1 d . . . . .
C8 C -0.0930(4) 0.7567(2) 0.11534(17) 0.0556(6) Uani 1 1 d . . . . .
C9 C -0.3186(4) 0.6658(2) 0.0955(2) 0.0644(6) Uani 1 1 d . . . . .
H9 H -0.3739 0.6201 0.0286 0.077 Uiso 1 1 calc R . . . .
C10 C -0.4592(5) 0.6428(3) 0.1720(2) 0.0761(8) Uani 1 1 d . . . . .
H10 H -0.6086 0.5825 0.1578 0.091 Uiso 1 1 calc R . . . .
C11 C -0.3732(6) 0.7119(3) 0.2720(2) 0.0837(9) Uani 1 1 d . . . . .
H11 H -0.4679 0.6976 0.3246 0.100 Uiso 1 1 calc R . . . .
C12 C -0.1537(5) 0.8000(3) 0.2941(2) 0.0747(7) Uani 1 1 d . . . . .
H12 H -0.1008 0.8439 0.3616 0.090 Uiso 1 1 calc R . . . .
C13 C 0.0574(4) 0.7819(2) 0.03483(17) 0.0528(5) Uani 1 1 d . . . . .
C14 C -0.0299(4) 0.7175(2) -0.07365(17) 0.0529(5) Uani 1 1 d . . . . .
C15 C -0.2290(4) 0.7472(2) -0.11826(19) 0.0637(6) Uani 1 1 d . . . . .
H15 H -0.3171 0.8037 -0.0786 0.076 Uiso 1 1 calc R . . . .
C16 C -0.2968(4) 0.6937(3) -0.22030(19) 0.0674(7) Uani 1 1 d . . . . .
H16 H -0.4287 0.7162 -0.2486 0.081 Uiso 1 1 calc R . . . .
C17 C -0.1743(4) 0.6077(2) -0.28166(18) 0.0655(6) Uani 1 1 d . . . . .
C18 C 0.0196(5) 0.5755(3) -0.23718(19) 0.0693(7) Uani 1 1 d . . . . .
H18 H 0.1027 0.5160 -0.2766 0.083 Uiso 1 1 calc R . . . .
C19 C 0.0917(4) 0.6301(2) -0.13541(19) 0.0637(6) Uani 1 1 d . . . . .
H19 H 0.2246 0.6079 -0.1076 0.076 Uiso 1 1 calc R . . . .
C20 C -0.2498(6) 0.5527(3) -0.3939(2) 0.0962(10) Uani 1 1 d . . . . .
H20A H -0.4235 0.5177 -0.4035 0.144 Uiso 1 1 calc GR . . . .
H20B H -0.1655 0.4839 -0.4227 0.144 Uiso 1 1 calc GR . . . .
H20C H -0.2085 0.6215 -0.4268 0.144 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.6848(2) 1.17170(9) 0.46199(6) 0.1204(5) Uani 1 1 d . . . . .
N1 N 0.2730(3) 0.86166(18) 0.05073(13) 0.0556(5) Uani 1 1 d . . . . .
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'
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
C2 C1 H1 120.2 . . ?
C2 C1 C6 119.5(2) . . ?
C6 C1 H1 120.2 . . ?
C1 C2 C3 122.6(2) . . ?
C1 C2 Cl1 118.7(2) . . ?
C3 C2 Cl1 118.7(2) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.9(2) . . ?
N1 C5 C4 116.8(2) . . ?
N1 C5 C6 123.3(2) . . ?
C1 C6 C5 118.3(2) . . ?
C1 C6 C7 124.1(2) . . ?
C5 C6 C7 117.6(2) . . ?
C8 C7 C6 118.6(2) . . ?
C8 C7 C12 117.5(2) . . ?
C12 C7 C6 123.9(2) . . ?
C7 C8 C13 118.1(2) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 C13 122.1(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.5(3) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.5(2) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.1(3) . . ?
C11 C12 H12 119.5 . . ?
C8 C13 C14 120.8(2) . . ?
N1 C13 C8 123.7(2) . . ?
N1 C13 C14 115.50(19) . . ?
C15 C14 C13 121.5(2) . . ?
C19 C14 C13 121.0(2) . . ?
C19 C14 C15 117.5(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.7(2) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 117.8(2) . . ?
C16 C17 C20 120.5(3) . . ?
C18 C17 C20 121.8(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.3(2) . . ?
C18 C19 H19 119.4 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 N1 C5 118.60(19) . . ?
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
C1 H1 0.9300 . ?
C1 C2 1.370(4) . ?
C1 C6 1.407(3) . ?
C2 C3 1.383(4) . ?
C2 Cl1 1.748(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.402(3) . ?
C5 C6 1.410(3) . ?
C5 N1 1.385(3) . ?
C6 C7 1.446(3) . ?
C7 C8 1.410(3) . ?
C7 C12 1.411(3) . ?
C8 C9 1.403(3) . ?
C8 C13 1.448(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.364(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.488(3) . ?
C13 N1 1.308(3) . ?
C14 C15 1.393(3) . ?
C14 C19 1.386(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(4) . ?
C17 C18 1.381(4) . ?
C17 C20 1.511(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(3) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
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
C1 C2 C3 C4 0.2(4) . . . . ?
C1 C6 C7 C8 177.8(2) . . . . ?
C1 C6 C7 C12 -1.7(4) . . . . ?
C2 C1 C6 C5 -1.9(4) . . . . ?
C2 C1 C6 C7 177.5(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C5 N1 178.9(2) . . . . ?
C4 C5 C6 C1 1.7(3) . . . . ?
C4 C5 C6 C7 -177.8(2) . . . . ?
C4 C5 N1 C13 -179.73(19) . . . . ?
C5 C6 C7 C8 -2.8(3) . . . . ?
C5 C6 C7 C12 177.7(2) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C6 C1 C2 Cl1 -179.45(18) . . . . ?
C6 C5 N1 C13 -0.3(3) . . . . ?
C6 C7 C8 C9 179.7(2) . . . . ?
C6 C7 C8 C13 0.4(3) . . . . ?
C6 C7 C12 C11 179.6(2) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C7 C8 C13 C14 -176.96(18) . . . . ?
C7 C8 C13 N1 2.2(3) . . . . ?
C8 C7 C12 C11 0.0(4) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C8 C13 C14 C15 67.0(3) . . . . ?
C8 C13 C14 C19 -116.1(2) . . . . ?
C8 C13 N1 C5 -2.3(3) . . . . ?
C9 C8 C13 C14 3.7(3) . . . . ?
C9 C8 C13 N1 -177.1(2) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 C7 0.6(4) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C12 C7 C8 C13 -180.0(2) . . . . ?
C13 C8 C9 C10 -180.0(2) . . . . ?
C13 C14 C15 C16 175.4(2) . . . . ?
C13 C14 C19 C18 -176.5(2) . . . . ?
C14 C13 N1 C5 176.95(17) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C15 C14 C19 C18 0.5(3) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C15 C16 C17 C20 -178.8(2) . . . . ?
C16 C17 C18 C19 -1.6(4) . . . . ?
C17 C18 C19 C14 1.1(4) . . . . ?
C19 C14 C15 C16 -1.6(3) . . . . ?
C20 C17 C18 C19 177.7(2) . . . . ?
Cl1 C2 C3 C4 -179.37(19) . . . . ?
N1 C5 C6 C1 -177.7(2) . . . . ?
N1 C5 C6 C7 2.9(3) . . . . ?
N1 C13 C14 C15 -112.3(2) . . . . ?
N1 C13 C14 C19 64.6(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168353376
