#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/73/7157371.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_7157371
loop_
_publ_author_name
'Galenko, Ekaterina E.'
'Shakirova, Firuza M.'
'Bodunov, Vladimir A.'
'Novikov, Mikhail S.'
'Khlebnikov, Alexander F.'
_publ_section_title
;
 1-(2H-Azirine-2-carbonyl)benzotriazoles: building blocks for the
 synthesis of pyrrole-containing heterocycles.
;
_journal_issue                   12
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2283
_journal_page_last               2296
_journal_paper_doi               10.1039/d0ob00206b
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C20 H15 Br N4 O2'
_chemical_formula_sum            'C20 H15 Br N4 O2'
_chemical_formula_weight         423.27
_chemical_melting_point          482.5(5)
_chemical_name_common            pyrrole
_chemical_name_systematic
1-(5-(1H-benzo[d][1,2,3]triazole-1-carbonyl)-4-(4-bromophenyl)-2-methyl-1H-pyrrol-3-yl)ethan-1-one
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-30 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.8840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.09300(10)
_cell_length_b                   13.15410(10)
_cell_length_c                   16.98630(10)
_cell_measurement_reflns_used    10691
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.9960
_cell_measurement_theta_min      5.7410
_cell_volume                     3542.44(4)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24540
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.472
_diffrn_reflns_theta_min         3.496
_exptl_absorpt_coefficient_mu    3.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysPlisPro 1.171.38.616 (Rigaku Oxford Diffraction, 2015)'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       'slow evaporation of acetonitrile'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0327
_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)+(0.0486P)²+2.2667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6525
_reflns_number_total             7008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob00206b2.cif
_cod_data_source_block           7060-11415
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '482-483' was changed to
'482.5(5)' -- 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 7157371.cif.

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C20 H15 Br N4 O2)'
_cod_original_formula_sum        'C40 H30 Br2 N8 O4'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     846.54
_cod_database_code               7157371
_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.
;
_shelx_estimated_absorpt_t_max   0.729
_shelx_estimated_absorpt_t_min   0.487
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1(H1), C10A(H10A), C9A(H9A), C13A(H13A), C16A(H16A), C12A(H12A),
 C13(H13), C9(H9), C19(H19), C12(H12), C10(H10), C19A(H19A), C18A(H18A),
 C16(H16), C17A(H17A), C18(H18), C17(H17)
2.b Idealised Me refined as rotating group:
 C1(H1B,H1C,H1D), C1A(H1AA,H1AB,H1AC), C5(H5A,H5B,H5C), C5A(H5AA,H5AB,H5AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Br1A Br 0.95503(2) 0.86532(2) 0.49624(2) 0.03174(8) Uani 1 1 d . . . . .
Br1 Br 0.62047(2) 0.85038(2) 0.03891(2) 0.03539(8) Uani 1 1 d . . . . .
O2A O 0.60960(8) 0.68645(11) 0.52913(7) 0.0205(3) Uani 1 1 d . . . . .
O2 O 0.60241(8) 1.01658(11) 0.36313(8) 0.0245(3) Uani 1 1 d . . . . .
O1 O 0.19378(9) 1.06348(12) 0.21414(8) 0.0270(3) Uani 1 1 d . . . . .
O1A O 0.62954(9) 0.57692(13) 0.15437(8) 0.0298(3) Uani 1 1 d . . . . .
N1A N 0.49280(9) 0.58203(11) 0.34395(8) 0.0157(3) Uani 1 1 d . . . . .
H1A H 0.441706 0.566591 0.351968 0.019 Uiso 1 1 calc R . . . .
N1 N 0.39751(9) 1.10303(11) 0.39813(9) 0.0156(3) Uani 1 1 d . . . . .
H1 H 0.405979 1.129381 0.446460 0.019 Uiso 1 1 calc R . . . .
N2A N 0.47643(10) 0.62708(11) 0.51473(9) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.57741(9) 1.10040(12) 0.47273(9) 0.0160(3) Uani 1 1 d . . . . .
N3A N 0.40337(10) 0.59024(12) 0.46897(9) 0.0194(3) Uani 1 1 d . . . . .
N4 N 0.56655(10) 1.17419(13) 0.58533(9) 0.0205(3) Uani 1 1 d . . . . .
N3 N 0.52322(10) 1.13679(12) 0.52093(9) 0.0180(3) Uani 1 1 d . . . . .
N4A N 0.34408(10) 0.59093(13) 0.51143(10) 0.0226(3) Uani 1 1 d . . . . .
C11A C 0.85379(11) 0.79381(15) 0.45698(11) 0.0203(4) Uani 1 1 d . . . . .
C20 C 0.65134(12) 1.16408(14) 0.58143(11) 0.0191(4) Uani 1 1 d . . . . .
C3 C 0.33434(11) 1.05083(14) 0.27848(10) 0.0168(3) Uani 1 1 d . . . . .
C2A C 0.52111(11) 0.56917(14) 0.27460(10) 0.0169(4) Uani 1 1 d . . . . .
C7 C 0.45969(11) 1.05903(13) 0.36236(10) 0.0159(3) Uani 1 1 d . . . . .
C2 C 0.32254(11) 1.10017(14) 0.34929(10) 0.0162(3) Uani 1 1 d . . . . .
C6 C 0.42172(11) 1.02499(14) 0.28721(10) 0.0162(3) Uani 1 1 d . . . . .
C14A C 0.55145(11) 0.64809(13) 0.48325(11) 0.0160(4) Uani 1 1 d . . . . .
C8 C 0.46725(11) 0.97929(14) 0.22674(10) 0.0178(4) Uani 1 1 d . . . . .
C3A C 0.60539(11) 0.60176(14) 0.28547(10) 0.0168(3) Uani 1 1 d . . . . .
C10A C 0.84395(12) 0.69513(15) 0.48242(11) 0.0203(4) Uani 1 1 d . . . . .
H10A H 0.887389 0.663197 0.519022 0.024 Uiso 1 1 calc R . . . .
C6A C 0.62663(11) 0.63718(13) 0.36535(11) 0.0158(4) Uani 1 1 d . . . . .
C7A C 0.55597(11) 0.62325(14) 0.40113(10) 0.0157(3) Uani 1 1 d . . . . .
C9A C 0.76971(12) 0.64372(14) 0.45363(11) 0.0182(4) Uani 1 1 d . . . . .
H9A H 0.762374 0.575890 0.470389 0.022 Uiso 1 1 calc R . . . .
C8A C 0.70574(11) 0.69084(14) 0.40026(10) 0.0159(3) Uani 1 1 d . . . . .
C4 C 0.26384(12) 1.02673(15) 0.21356(11) 0.0196(4) Uani 1 1 d . . . . .
C14 C 0.54908(11) 1.05488(14) 0.39609(10) 0.0168(4) Uani 1 1 d . . . . .
C15A C 0.46151(12) 0.65216(13) 0.58985(11) 0.0175(4) Uani 1 1 d . . . . .
C13A C 0.71661(12) 0.79081(14) 0.37697(11) 0.0195(4) Uani 1 1 d . . . . .
H13A H 0.672790 0.823773 0.341497 0.023 Uiso 1 1 calc R . . . .
C1 C 0.24637(12) 1.14271(15) 0.37622(12) 0.0222(4) Uani 1 1 d . . . . .
H1B H 0.209047 1.087034 0.386157 0.033 Uiso 1 1 calc GR . . . .
H1C H 0.216448 1.187497 0.334675 0.033 Uiso 1 1 calc GR . . . .
H1D H 0.263490 1.181584 0.425556 0.033 Uiso 1 1 calc GR . . . .
C16A C 0.51169(13) 0.69061(15) 0.65935(11) 0.0222(4) Uani 1 1 d . . . . .
H16A H 0.569872 0.705386 0.661911 0.027 Uiso 1 1 calc R . . . .
C1A C 0.46682(12) 0.52629(16) 0.20233(11) 0.0220(4) Uani 1 1 d . . . . .
H1AA H 0.417534 0.493201 0.217884 0.033 Uiso 1 1 calc GR . . . .
H1AB H 0.499091 0.476302 0.177200 0.033 Uiso 1 1 calc GR . . . .
H1AC H 0.448143 0.581165 0.164384 0.033 Uiso 1 1 calc GR . . . .
C15 C 0.65972(12) 1.11668(14) 0.50984(11) 0.0183(4) Uani 1 1 d . . . . .
C12A C 0.79109(13) 0.84289(15) 0.40520(11) 0.0213(4) Uani 1 1 d . . . . .
H12A H 0.798599 0.910960 0.389104 0.026 Uiso 1 1 calc R . . . .
C20A C 0.37666(13) 0.62915(14) 0.58685(11) 0.0207(4) Uani 1 1 d . . . . .
C13 C 0.49419(13) 0.87830(15) 0.23118(11) 0.0223(4) Uani 1 1 d . . . . .
H13 H 0.482322 0.836218 0.273336 0.027 Uiso 1 1 calc R . . . .
C11 C 0.55659(12) 0.90129(16) 0.11461(11) 0.0231(4) Uani 1 1 d . . . . .
C9 C 0.48446(14) 1.03939(15) 0.16423(12) 0.0263(4) Uani 1 1 d . . . . .
H9 H 0.464819 1.107601 0.159716 0.032 Uiso 1 1 calc R . . . .
C19 C 0.72162(13) 1.19534(16) 0.63699(12) 0.0265(4) Uani 1 1 d . . . . .
H19 H 0.715871 1.228562 0.685424 0.032 Uiso 1 1 calc R . . . .
C4A C 0.65991(12) 0.58863(15) 0.22477(11) 0.0201(4) Uani 1 1 d . . . . .
C12 C 0.53822(13) 0.83861(16) 0.17454(12) 0.0245(4) Uani 1 1 d . . . . .
H12 H 0.555400 0.769423 0.177040 0.029 Uiso 1 1 calc R . . . .
C10 C 0.52984(14) 1.00144(16) 0.10834(12) 0.0285(5) Uani 1 1 d . . . . .
H10 H 0.542376 1.043466 0.066424 0.034 Uiso 1 1 calc R . . . .
C19A C 0.33694(14) 0.64461(16) 0.65310(13) 0.0272(4) Uani 1 1 d . . . . .
H19A H 0.279003 0.628942 0.651201 0.033 Uiso 1 1 calc R . . . .
C18A C 0.38531(15) 0.68334(17) 0.72080(12) 0.0292(5) Uani 1 1 d . . . . .
H18A H 0.360309 0.695389 0.766690 0.035 Uiso 1 1 calc R . . . .
C16 C 0.73884(12) 1.09757(16) 0.48938(12) 0.0251(4) Uani 1 1 d . . . . .
H16 H 0.744927 1.066132 0.440339 0.030 Uiso 1 1 calc R . . . .
C17A C 0.47113(14) 0.70552(16) 0.72355(12) 0.0276(4) Uani 1 1 d . . . . .
H17A H 0.502525 0.731901 0.771689 0.033 Uiso 1 1 calc R . . . .
C5 C 0.27742(13) 0.95631(18) 0.14740(12) 0.0296(5) Uani 1 1 d . . . . .
H5A H 0.222762 0.932198 0.119090 0.044 Uiso 1 1 calc GR . . . .
H5B H 0.311467 0.898123 0.169919 0.044 Uiso 1 1 calc GR . . . .
H5C H 0.306902 0.992635 0.110005 0.044 Uiso 1 1 calc GR . . . .
C18 C 0.79937(13) 1.17496(18) 0.61709(14) 0.0317(5) Uani 1 1 d . . . . .
H18 H 0.848841 1.193675 0.653177 0.038 Uiso 1 1 calc R . . . .
C5A C 0.75413(13) 0.58357(19) 0.25109(13) 0.0310(5) Uani 1 1 d . . . . .
H5AA H 0.780242 0.555449 0.207796 0.046 Uiso 1 1 calc GR . . . .
H5AB H 0.767253 0.539906 0.298335 0.046 Uiso 1 1 calc GR . . . .
H5AC H 0.776159 0.652071 0.264254 0.046 Uiso 1 1 calc GR . . . .
C17 C 0.80740(13) 1.12722(17) 0.54481(14) 0.0308(5) Uani 1 1 d . . . . .
H17 H 0.862379 1.114844 0.533673 0.037 Uiso 1 1 calc R . . . .
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'
Br Br -0.6763 1.2805 '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
C2A N1A C7A 110.12(15) . . ?
C2 N1 C7 110.98(15) . . ?
N3A N2A C14A 123.34(15) . . ?
C15A N2A N3A 109.77(15) . . ?
C15A N2A C14A 126.36(16) . . ?
N3 N2 C14 123.26(15) . . ?
N3 N2 C15 109.22(14) . . ?
C15 N2 C14 127.51(15) . . ?
N4A N3A N2A 108.82(15) . . ?
N3 N4 C20 108.46(15) . . ?
N4 N3 N2 109.32(15) . . ?
N3A N4A C20A 108.60(16) . . ?
C10A C11A Br1A 119.42(15) . . ?
C12A C11A Br1A 118.77(15) . . ?
C12A C11A C10A 121.79(17) . . ?
N4 C20 C15 109.20(16) . . ?
N4 C20 C19 128.80(18) . . ?
C15 C20 C19 122.00(18) . . ?
C2 C3 C6 107.19(15) . . ?
C2 C3 C4 122.60(16) . . ?
C6 C3 C4 130.04(16) . . ?
N1A C2A C3A 108.14(15) . . ?
N1A C2A C1A 122.04(16) . . ?
C3A C2A C1A 129.83(16) . . ?
N1 C7 C6 107.50(15) . . ?
N1 C7 C14 125.70(16) . . ?
C6 C7 C14 126.72(16) . . ?
N1 C2 C3 107.59(15) . . ?
N1 C2 C1 119.98(16) . . ?
C3 C2 C1 132.41(17) . . ?
C3 C6 C8 128.10(16) . . ?
C7 C6 C3 106.73(15) . . ?
C7 C6 C8 124.96(16) . . ?
O2A C14A N2A 116.48(16) . . ?
O2A C14A C7A 123.34(17) . . ?
N2A C14A C7A 120.18(16) . . ?
C13 C8 C6 122.19(17) . . ?
C9 C8 C6 118.97(17) . . ?
C9 C8 C13 118.83(17) . . ?
C2A C3A C6A 107.13(16) . . ?
C2A C3A C4A 123.35(16) . . ?
C6A C3A C4A 129.22(17) . . ?
C11A C10A C9A 118.98(17) . . ?
C3A C6A C8A 125.87(16) . . ?
C7A C6A C3A 107.08(16) . . ?
C7A C6A C8A 126.64(16) . . ?
N1A C7A C14A 127.60(16) . . ?
N1A C7A C6A 107.52(15) . . ?
C6A C7A C14A 124.89(16) . . ?
C10A C9A C8A 120.49(18) . . ?
C9A C8A C6A 122.28(17) . . ?
C13A C8A C6A 118.39(16) . . ?
C13A C8A C9A 119.31(17) . . ?
O1 C4 C3 119.92(17) . . ?
O1 C4 C5 120.05(17) . . ?
C3 C4 C5 120.02(16) . . ?
O2 C14 N2 116.93(16) . . ?
O2 C14 C7 124.35(16) . . ?
N2 C14 C7 118.71(15) . . ?
N2A C15A C16A 134.24(18) . . ?
N2A C15A C20A 103.88(16) . . ?
C20A C15A C16A 121.87(17) . . ?
C12A C13A C8A 120.62(17) . . ?
C17A C16A C15A 115.74(19) . . ?
N2 C15 C20 103.80(16) . . ?
N2 C15 C16 134.47(18) . . ?
C20 C15 C16 121.72(18) . . ?
C11A C12A C13A 118.78(18) . . ?
N4A C20A C19A 129.78(19) . . ?
C15A C20A N4A 108.93(16) . . ?
C15A C20A C19A 121.29(19) . . ?
C12 C13 C8 120.69(18) . . ?
C12 C11 Br1 119.83(16) . . ?
C12 C11 C10 121.46(18) . . ?
C10 C11 Br1 118.70(15) . . ?
C10 C9 C8 121.07(19) . . ?
C18 C19 C20 116.0(2) . . ?
O1A C4A C3A 120.88(17) . . ?
O1A C4A C5A 119.87(17) . . ?
C3A C4A C5A 119.15(16) . . ?
C11 C12 C13 119.00(19) . . ?
C11 C10 C9 118.90(19) . . ?
C18A C19A C20A 117.1(2) . . ?
C19A C18A C17A 121.24(19) . . ?
C17 C16 C15 115.8(2) . . ?
C16A C17A C18A 122.74(19) . . ?
C19 C18 C17 121.69(19) . . ?
C16 C17 C18 122.7(2) . . ?
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
Br1A C11A 1.9002(18) . ?
Br1 C11 1.9008(18) . ?
O2A C14A 1.220(2) . ?
O2 C14 1.212(2) . ?
O1 C4 1.228(2) . ?
O1A C4A 1.221(2) . ?
N1A C2A 1.345(2) . ?
N1A C7A 1.390(2) . ?
N1 C7 1.383(2) . ?
N1 C2 1.342(2) . ?
N2A N3A 1.381(2) . ?
N2A C14A 1.429(2) . ?
N2A C15A 1.378(2) . ?
N2 N3 1.380(2) . ?
N2 C14 1.434(2) . ?
N2 C15 1.383(2) . ?
N3A N4A 1.291(2) . ?
N4 N3 1.290(2) . ?
N4 C20 1.384(2) . ?
N4A C20A 1.392(3) . ?
C11A C10A 1.386(3) . ?
C11A C12A 1.380(3) . ?
C20 C15 1.393(3) . ?
C20 C19 1.405(3) . ?
C3 C2 1.408(2) . ?
C3 C6 1.430(2) . ?
C3 C4 1.475(2) . ?
C2A C3A 1.404(2) . ?
C2A C1A 1.490(2) . ?
C7 C6 1.391(2) . ?
C7 C14 1.455(2) . ?
C2 C1 1.489(2) . ?
C6 C8 1.487(2) . ?
C14A C7A 1.447(2) . ?
C8 C13 1.395(3) . ?
C8 C9 1.389(3) . ?
C3A C6A 1.420(2) . ?
C3A C4A 1.474(2) . ?
C10A C9A 1.387(3) . ?
C6A C7A 1.390(3) . ?
C6A C8A 1.487(2) . ?
C9A C8A 1.395(3) . ?
C8A C13A 1.393(3) . ?
C4 C5 1.501(3) . ?
C15A C16A 1.405(3) . ?
C15A C20A 1.391(3) . ?
C13A C12A 1.392(3) . ?
C16A C17A 1.378(3) . ?
C15 C16 1.399(3) . ?
C20A C19A 1.401(3) . ?
C13 C12 1.391(3) . ?
C11 C12 1.381(3) . ?
C11 C10 1.384(3) . ?
C9 C10 1.386(3) . ?
C19 C18 1.377(3) . ?
C4A C5A 1.507(3) . ?
C19A C18A 1.371(3) . ?
C18A C17A 1.404(3) . ?
C16 C17 1.378(3) . ?
C18 C17 1.405(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168353294
