#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/73/2227335.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_2227335
loop_
_publ_author_name
'Fun, Hoong-Kun'
'Goh, Jia Hao'
'Das, Nirmal Kumar'
'Sen, Debabrata'
'Goswami, Shyamaprosad'
_publ_section_title
;
 N-(6-Bromomethyl-2-pyridyl)acetamide
;
_journal_coeditor_code           CI5177
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2500
_journal_paper_doi               10.1107/S1600536810035026
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C8 H9 Br N2 O'
_chemical_formula_moiety         'C8 H9 Br N2 O'
_chemical_formula_sum            'C8 H9 Br N2 O'
_chemical_formula_weight         229.08
_chemical_name_systematic
;
N-(6-Bromomethyl-2-pyridyl)acetamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.148(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   4.1894(8)
_cell_length_b                   26.219(5)
_cell_length_c                   23.817(4)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.46
_cell_measurement_theta_min      3.01
_cell_volume                     2609.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            72227
_diffrn_reflns_theta_full        33.65
_diffrn_reflns_theta_max         33.65
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.677
_exptl_absorpt_correction_T_max  0.6676
_exptl_absorpt_correction_T_min  0.3232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.743
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         10228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0520P)²+0.7624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                8239
_reflns_number_total             10228
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci5177.cif
_cod_data_source_block           I
_cod_original_cell_volume        2609.2(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227335
_cod_database_fobs_code          2227335
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1A 1.14992(5) 0.418118(8) 0.367324(7) 0.02031(5) Uani d . 1 . .
O O1A 0.5948(4) 0.25161(6) 0.13677(6) 0.0296(3) Uani d . 1 . .
N N1A 1.1052(4) 0.35205(6) 0.24649(6) 0.0167(3) Uani d . 1 . .
N N2A 0.9447(4) 0.27575(6) 0.20938(7) 0.0191(3) Uani d . 1 . .
C C1A 1.3223(5) 0.42675(8) 0.29327(7) 0.0196(3) Uani d . 1 . .
H H1AA 1.3460 0.4628 0.2856 0.024 Uiso calc R 1 . .
H H1AB 1.5326 0.4112 0.2939 0.024 Uiso calc R 1 . .
C C2A 1.1091(4) 0.40309(7) 0.24723(7) 0.0166(3) Uani d . 1 . .
C C3A 0.9351(5) 0.43276(7) 0.20772(7) 0.0186(3) Uani d . 1 . .
H H3AA 0.9413 0.4682 0.2095 0.022 Uiso calc R 1 . .
C C4A 0.7516(5) 0.40783(7) 0.16540(7) 0.0200(3) Uani d . 1 . .
H H4AA 0.6331 0.4267 0.1382 0.024 Uiso calc R 1 . .
C C5A 0.7432(5) 0.35522(7) 0.16334(7) 0.0195(3) Uani d . 1 . .
H H5AA 0.6212 0.3381 0.1351 0.023 Uiso calc R 1 . .
C C6A 0.9266(4) 0.32861(7) 0.20556(7) 0.0171(3) Uani d . 1 . .
C C7A 0.7892(5) 0.24022(7) 0.17560(8) 0.0198(3) Uani d . 1 . .
C C8A 0.8755(5) 0.18609(7) 0.18922(8) 0.0235(4) Uani d . 1 . .
H H8AA 0.7098 0.1639 0.1735 0.035 Uiso calc R 1 . .
H H8AB 0.8985 0.1818 0.2293 0.035 Uiso calc R 1 . .
H H8AC 1.0738 0.1778 0.1735 0.035 Uiso calc R 1 . .
Br Br1B 0.14297(5) 0.058241(8) 0.203481(7) 0.02180(5) Uani d . 1 . .
O O1B 0.0701(5) 0.23172(6) -0.04493(7) 0.0359(4) Uani d . 1 . .
N N1B 0.2651(4) 0.12464(6) 0.08249(6) 0.0174(3) Uani d . 1 . .
N N2B 0.2563(4) 0.20320(6) 0.04135(7) 0.0206(3) Uani d . 1 . .
C C1B 0.3307(5) 0.04503(8) 0.13130(8) 0.0209(3) Uani d . 1 . .
H H1BA 0.5573 0.0530 0.1351 0.025 Uiso calc R 1 . .
H H1BB 0.3086 0.0091 0.1221 0.025 Uiso calc R 1 . .
C C2B 0.1736(4) 0.07590(7) 0.08467(7) 0.0170(3) Uani d . 1 . .
C C3B -0.0419(5) 0.05349(7) 0.04525(8) 0.0199(3) Uani d . 1 . .
H H3BA -0.1004 0.0194 0.0482 0.024 Uiso calc R 1 . .
C C4B -0.1672(5) 0.08373(8) 0.00115(8) 0.0215(4) Uani d . 1 . .
H H4BA -0.3132 0.0700 -0.0260 0.026 Uiso calc R 1 . .
C C5B -0.0763(5) 0.13402(8) -0.00257(8) 0.0209(3) Uani d . 1 . .
H H5BA -0.1573 0.1546 -0.0321 0.025 Uiso calc R 1 . .
C C6B 0.1427(5) 0.15320(7) 0.03964(7) 0.0174(3) Uani d . 1 . .
C C7B 0.2223(6) 0.23918(8) 0.00022(8) 0.0251(4) Uani d . 1 . .
C C8B 0.3835(7) 0.28927(9) 0.01365(10) 0.0352(5) Uani d . 1 . .
H H8BA 0.4373 0.3054 -0.0206 0.053 Uiso calc R 1 . .
H H8BB 0.5750 0.2836 0.0375 0.053 Uiso calc R 1 . .
H H8BC 0.2414 0.3109 0.0327 0.053 Uiso calc R 1 . .
Br Br1C 1.07629(5) 0.426384(8) 1.034127(8) 0.02481(6) Uani d . 1 . .
O O1C 0.3915(4) 0.28054(6) 0.79326(6) 0.0243(3) Uani d . 1 . .
N N1C 0.9830(4) 0.36463(6) 0.90997(6) 0.0173(3) Uani d . 1 . .
N N2C 0.7488(4) 0.29499(6) 0.86856(7) 0.0201(3) Uani d . 1 . .
C C1C 1.2666(5) 0.43125(8) 0.96116(8) 0.0218(3) Uani d . 1 . .
H H1CA 1.3315 0.4662 0.9550 0.026 Uiso calc R 1 . .
H H1CB 1.4563 0.4100 0.9619 0.026 Uiso calc R 1 . .
C C2C 1.0370(5) 0.41486(7) 0.91382(7) 0.0174(3) Uani d . 1 . .
C C3C 0.8994(5) 0.44982(7) 0.87597(7) 0.0202(3) Uani d . 1 . .
H H3CA 0.9409 0.4845 0.8800 0.024 Uiso calc R 1 . .
C C4C 0.6977(5) 0.43147(8) 0.83191(7) 0.0209(3) Uani d . 1 . .
H H4CA 0.6031 0.4541 0.8056 0.025 Uiso calc R 1 . .
C C5C 0.6360(5) 0.37991(7) 0.82678(7) 0.0194(3) Uani d . 1 . .
H H5CA 0.5004 0.3671 0.7975 0.023 Uiso calc R 1 . .
C C6C 0.7858(4) 0.34775(7) 0.86741(7) 0.0168(3) Uani d . 1 . .
C C7C 0.5659(5) 0.26431(7) 0.83320(7) 0.0196(3) Uani d . 1 . .
C C8C 0.5926(6) 0.20884(8) 0.84701(9) 0.0271(4) Uani d . 1 . .
H H8CA 0.5007 0.1892 0.8159 0.041 Uiso calc R 1 . .
H H8CB 0.4802 0.2018 0.8799 0.041 Uiso calc R 1 . .
H H8CC 0.8140 0.1999 0.8541 0.041 Uiso calc R 1 . .
H H2NA 1.062(8) 0.2645(13) 0.2303(13) 0.045(9) Uiso d . 1 . .
H H2NB 0.372(8) 0.2135(12) 0.0743(12) 0.039(8) Uiso d . 1 . .
H H2NC 0.850(8) 0.2790(12) 0.8879(12) 0.033(8) Uiso d . 1 . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C6A N1A C2A . . 118.40(15) ?
C7A N2A C6A . . 128.33(16) ?
C7A N2A H2NA . . 113(3) ?
C6A N2A H2NA . . 118(3) ?
C2A C1A Br1A . . 111.74(13) ?
C2A C1A H1AA . . 109.3 ?
Br1A C1A H1AA . . 109.3 ?
C2A C1A H1AB . . 109.3 ?
Br1A C1A H1AB . . 109.3 ?
H1AA C1A H1AB . . 107.9 ?
N1A C2A C3A . . 123.14(17) ?
N1A C2A C1A . . 115.46(16) ?
C3A C2A C1A . . 121.39(17) ?
C4A C3A C2A . . 117.74(17) ?
C4A C3A H3AA . . 121.1 ?
C2A C3A H3AA . . 121.1 ?
C5A C4A C3A . . 120.55(17) ?
C5A C4A H4AA . . 119.7 ?
C3A C4A H4AA . . 119.7 ?
C4A C5A C6A . . 117.35(17) ?
C4A C5A H5AA . . 121.3 ?
C6A C5A H5AA . . 121.3 ?
N1A C6A N2A . . 112.72(16) ?
N1A C6A C5A . . 122.82(17) ?
N2A C6A C5A . . 124.46(16) ?
O1A C7A N2A . . 122.80(18) ?
O1A C7A C8A . . 122.20(17) ?
N2A C7A C8A . . 114.99(17) ?
C7A C8A H8AA . . 109.5 ?
C7A C8A H8AB . . 109.5 ?
H8AA C8A H8AB . . 109.5 ?
C7A C8A H8AC . . 109.5 ?
H8AA C8A H8AC . . 109.5 ?
H8AB C8A H8AC . . 109.5 ?
C2B N1B C6B . . 118.02(16) ?
C7B N2B C6B . . 127.83(16) ?
C7B N2B H2NB . . 115.3(19) ?
C6B N2B H2NB . . 116.8(19) ?
C2B C1B Br1B . . 111.85(13) ?
C2B C1B H1BA . . 109.2 ?
Br1B C1B H1BA . . 109.2 ?
C2B C1B H1BB . . 109.2 ?
Br1B C1B H1BB . . 109.2 ?
H1BA C1B H1BB . . 107.9 ?
N1B C2B C3B . . 123.66(17) ?
N1B C2B C1B . . 115.86(16) ?
C3B C2B C1B . . 120.41(17) ?
C2B C3B C4B . . 117.55(18) ?
C2B C3B H3BA . . 121.2 ?
C4B C3B H3BA . . 121.2 ?
C5B C4B C3B . . 120.29(18) ?
C5B C4B H4BA . . 119.9 ?
C3B C4B H4BA . . 119.9 ?
C4B C5B C6B . . 117.78(17) ?
C4B C5B H5BA . . 121.1 ?
C6B C5B H5BA . . 121.1 ?
N1B C6B N2B . . 113.14(16) ?
N1B C6B C5B . . 122.70(17) ?
N2B C6B C5B . . 124.16(16) ?
O1B C7B N2B . . 122.83(19) ?
O1B C7B C8B . . 121.62(19) ?
N2B C7B C8B . . 115.54(17) ?
C7B C8B H8BA . . 109.5 ?
C7B C8B H8BB . . 109.5 ?
H8BA C8B H8BB . . 109.5 ?
C7B C8B H8BC . . 109.5 ?
H8BA C8B H8BC . . 109.5 ?
H8BB C8B H8BC . . 109.5 ?
C6C N1C C2C . . 118.06(16) ?
C7C N2C C6C . . 129.32(16) ?
C7C N2C H2NC . . 109(2) ?
C6C N2C H2NC . . 121(2) ?
C2C C1C Br1C . . 111.62(13) ?
C2C C1C H1CA . . 109.3 ?
Br1C C1C H1CA . . 109.3 ?
C2C C1C H1CB . . 109.3 ?
Br1C C1C H1CB . . 109.3 ?
H1CA C1C H1CB . . 108.0 ?
N1C C2C C3C . . 123.20(17) ?
N1C C2C C1C . . 115.60(16) ?
C3C C2C C1C . . 121.18(17) ?
C2C C3C C4C . . 117.81(18) ?
C2C C3C H3CA . . 121.1 ?
C4C C3C H3CA . . 121.1 ?
C5C C4C C3C . . 120.48(17) ?
C5C C4C H4CA . . 119.8 ?
C3C C4C H4CA . . 119.8 ?
C4C C5C C6C . . 117.26(17) ?
C4C C5C H5CA . . 121.4 ?
C6C C5C H5CA . . 121.4 ?
N1C C6C N2C . . 112.20(16) ?
N1C C6C C5C . . 123.19(17) ?
N2C C6C C5C . . 124.62(16) ?
O1C C7C N2C . . 123.35(18) ?
O1C C7C C8C . . 122.47(17) ?
N2C C7C C8C . . 114.18(16) ?
C7C C8C H8CA . . 109.5 ?
C7C C8C H8CB . . 109.5 ?
H8CA C8C H8CB . . 109.5 ?
C7C C8C H8CC . . 109.5 ?
H8CA C8C H8CC . . 109.5 ?
H8CB C8C H8CC . . 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
Br1A C1A . 1.9667(18) ?
O1A C7A . 1.224(2) ?
N1A C6A . 1.335(2) ?
N1A C2A . 1.338(2) ?
N2A C7A . 1.365(2) ?
N2A C6A . 1.391(2) ?
N2A H2NA . 0.74(3) ?
C1A C2A . 1.498(3) ?
C1A H1AA . 0.97 ?
C1A H1AB . 0.97 ?
C2A C3A . 1.387(3) ?
C3A C4A . 1.386(3) ?
C3A H3AA . 0.93 ?
C4A C5A . 1.380(3) ?
C4A H4AA . 0.93 ?
C5A C6A . 1.406(2) ?
C5A H5AA . 0.93 ?
C7A C8A . 1.494(3) ?
C8A H8AA . 0.96 ?
C8A H8AB . 0.96 ?
C8A H8AC . 0.96 ?
Br1B C1B . 1.9722(19) ?
O1B C7B . 1.225(2) ?
N1B C2B . 1.336(2) ?
N1B C6B . 1.338(2) ?
N2B C7B . 1.360(2) ?
N2B C6B . 1.394(2) ?
N2B H2NB . 0.93(3) ?
C1B C2B . 1.489(3) ?
C1B H1BA . 0.97 ?
C1B H1BB . 0.97 ?
C2B C3B . 1.385(3) ?
C3B C4B . 1.389(3) ?
C3B H3BA . 0.93 ?
C4B C5B . 1.377(3) ?
C4B H4BA . 0.93 ?
C5B C6B . 1.404(3) ?
C5B H5BA . 0.93 ?
C7B C8B . 1.501(3) ?
C8B H8BA . 0.96 ?
C8B H8BB . 0.96 ?
C8B H8BC . 0.96 ?
Br1C C1C . 1.968(2) ?
O1C C7C . 1.233(2) ?
N1C C6C . 1.336(2) ?
N1C C2C . 1.338(2) ?
N2C C7C . 1.360(2) ?
N2C C6C . 1.392(2) ?
N2C H2NC . 0.73(3) ?
C1C C2C . 1.491(3) ?
C1C H1CA . 0.97 ?
C1C H1CB . 0.97 ?
C2C C3C . 1.382(3) ?
C3C C4C . 1.385(3) ?
C3C H3CA . 0.93 ?
C4C C5C . 1.380(3) ?
C4C H4CA . 0.93 ?
C5C C6C . 1.398(2) ?
C5C H5CA . 0.93 ?
C7C C8C . 1.494(3) ?
C8C H8CA . 0.96 ?
C8C H8CB . 0.96 ?
C8C H8CC . 0.96 ?
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
N2A H2NA O1C 4_665 0.74(3) 2.29(3) 3.022(2) 172(4) yes
N2B H2NB O1A . 0.93(3) 1.97(3) 2.885(2) 166(3) yes
N2C H2NC O1B 1_656 0.73(3) 2.18(3) 2.900(2) 169(3) yes
C1B H1BA Br1B 1_655 0.97 2.85 3.716(2) 149 yes
C8B H8BB O1A . 0.96 2.50 3.159(3) 125 yes
C8C H8CA N1A 4_466 0.96 2.50 3.427(3) 162 yes
C1A H1AB Cg1 1_655 0.97 2.88 3.612(2) 133 yes
C1C H1CB Cg2 1_655 0.97 2.81 3.447(2) 124 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
C6A N1A C2A C3A . . . . 0.4(3) ?
C6A N1A C2A C1A . . . . -178.19(16) ?
Br1A C1A C2A N1A . . . . -71.41(19) ?
Br1A C1A C2A C3A . . . . 110.00(18) ?
N1A C2A C3A C4A . . . . -0.5(3) ?
C1A C2A C3A C4A . . . . 177.93(17) ?
C2A C3A C4A C5A . . . . 0.3(3) ?
C3A C4A C5A C6A . . . . 0.1(3) ?
C2A N1A C6A N2A . . . . 179.68(16) ?
C2A N1A C6A C5A . . . . 0.0(3) ?
C7A N2A C6A N1A . . . . 178.45(19) ?
C7A N2A C6A C5A . . . . -1.9(3) ?
C4A C5A C6A N1A . . . . -0.2(3) ?
C4A C5A C6A N2A . . . . -179.84(18) ?
C6A N2A C7A O1A . . . . -2.9(3) ?
C6A N2A C7A C8A . . . . 176.72(18) ?
C6B N1B C2B C3B . . . . -0.4(3) ?
C6B N1B C2B C1B . . . . 176.64(16) ?
Br1B C1B C2B N1B . . . . 78.77(19) ?
Br1B C1B C2B C3B . . . . -104.14(18) ?
N1B C2B C3B C4B . . . . 0.2(3) ?
C1B C2B C3B C4B . . . . -176.68(17) ?
C2B C3B C4B C5B . . . . 0.3(3) ?
C3B C4B C5B C6B . . . . -0.5(3) ?
C2B N1B C6B N2B . . . . -179.55(16) ?
C2B N1B C6B C5B . . . . 0.1(3) ?
C7B N2B C6B N1B . . . . 168.3(2) ?
C7B N2B C6B C5B . . . . -11.3(3) ?
C4B C5B C6B N1B . . . . 0.3(3) ?
C4B C5B C6B N2B . . . . 179.93(19) ?
C6B N2B C7B O1B . . . . 2.6(4) ?
C6B N2B C7B C8B . . . . -177.6(2) ?
C6C N1C C2C C3C . . . . -0.1(3) ?
C6C N1C C2C C1C . . . . -178.23(17) ?
Br1C C1C C2C N1C . . . . -73.37(19) ?
Br1C C1C C2C C3C . . . . 108.44(18) ?
N1C C2C C3C C4C . . . . -0.4(3) ?
C1C C2C C3C C4C . . . . 177.65(18) ?
C2C C3C C4C C5C . . . . 0.6(3) ?
C3C C4C C5C C6C . . . . -0.3(3) ?
C2C N1C C6C N2C . . . . -179.58(17) ?
C2C N1C C6C C5C . . . . 0.4(3) ?
C7C N2C C6C N1C . . . . 178.90(19) ?
C7C N2C C6C C5C . . . . -1.1(3) ?
C4C C5C C6C N1C . . . . -0.2(3) ?
C4C C5C C6C N2C . . . . 179.76(19) ?
C6C N2C C7C O1C . . . . -1.6(3) ?
C6C N2C C7C C8C . . . . 178.7(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139079569
