#------------------------------------------------------------------------------
#$Date: 2024-09-06 04:58:18 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/00/7160086.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_7160086
loop_
_publ_author_name
'Huang, Tianjiao'
'Yin, Huiping'
'Li, Tuanjie'
'Yu, Chenxia'
'Zhang, Kai'
'Yao, Changsheng'
_publ_section_title
;
 NHC catalyzed radical tandem cyclization: an efficient synthesis of
 α,α-difluoro-γ-lactam derivatives.
;
_journal_issue                   34
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6988
_journal_page_last               6998
_journal_paper_doi               10.1039/d4ob01012d
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C25 H20 Br F2 N O2'
_chemical_formula_sum            'C25 H20 Br F2 N O2'
_chemical_formula_weight         484.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-05-24 deposited with the CCDC.	2024-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.338(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7990(13)
_cell_length_b                   25.874(4)
_cell_length_c                   10.0568(14)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.913
_cell_measurement_theta_min      2.225
_cell_volume                     2227.8(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            54833
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.629
_diffrn_reflns_theta_min         2.506
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_type   none
_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    1.444
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0632
_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)+(0.0747P)²+1.9866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3861
_reflns_number_total             5663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob01012d2.cif
_cod_data_source_block           3aa-2
_cod_depositor_comments
'Adding full bibliography for 7160085--7160086.cif.'
_cod_database_code               7160086
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22), C24(H24), C25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Br1 Br 0.78640(6) 0.49207(2) 1.16865(4) 0.0850(2) Uani 1 1 d . . . . .
F1 F 0.9273(3) 0.73693(10) 0.5439(3) 0.0851(7) Uani 1 1 d . . . . .
F2 F 0.9340(4) 0.70622(11) 0.3454(3) 0.0994(9) Uani 1 1 d . . . . .
O1 O 0.7308(5) 0.79382(13) 0.3058(4) 0.1070(13) Uani 1 1 d . . . . .
O2 O 0.6360(3) 0.57407(10) 0.5087(2) 0.0553(6) Uani 1 1 d . . . . .
N1 N 0.5771(4) 0.73799(12) 0.3928(3) 0.0652(8) Uani 1 1 d . . . . .
C1 C 0.2548(6) 0.79601(19) 0.4998(6) 0.0866(14) Uani 1 1 d . . . . .
H1 H 0.182694 0.771289 0.458044 0.104 Uiso 1 1 calc R U . . .
C2 C 0.2199(8) 0.8286(3) 0.5959(7) 0.112(2) Uani 1 1 d . . . . .
H2 H 0.122854 0.826053 0.617379 0.134 Uiso 1 1 calc R U . . .
C3 C 0.3219(10) 0.8640(3) 0.6597(6) 0.109(2) Uani 1 1 d . . . . .
H3 H 0.296358 0.885349 0.725581 0.131 Uiso 1 1 calc R U . . .
C4 C 0.4638(8) 0.8685(2) 0.6273(7) 0.1054(19) Uani 1 1 d . . . . .
H4 H 0.535076 0.893026 0.671310 0.126 Uiso 1 1 calc R U . . .
C5 C 0.5018(6) 0.83671(18) 0.5298(5) 0.0846(13) Uani 1 1 d . . . . .
H5 H 0.598111 0.840050 0.507395 0.102 Uiso 1 1 calc R U . . .
C6 C 0.3964(5) 0.79991(14) 0.4652(4) 0.0648(10) Uani 1 1 d . . . . .
C7 C 0.4296(6) 0.76624(17) 0.3544(5) 0.0783(12) Uani 1 1 d . . . . .
H7A H 0.345133 0.741554 0.327588 0.094 Uiso 1 1 calc R U . . .
H7B H 0.431301 0.787578 0.275401 0.094 Uiso 1 1 calc R U . . .
C8 C 0.7091(6) 0.75417(16) 0.3656(4) 0.0733(11) Uani 1 1 d . . . . .
C9 C 0.8366(5) 0.71548(15) 0.4282(4) 0.0662(10) Uani 1 1 d . . . . .
C10 C 0.7503(4) 0.66805(12) 0.4588(3) 0.0486(7) Uani 1 1 d . . . . .
H10 H 0.731107 0.645636 0.378106 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5919(4) 0.69038(13) 0.4727(4) 0.0546(8) Uani 1 1 d . . . . .
H11A H 0.507194 0.666705 0.435903 0.065 Uiso 1 1 calc R U . . .
H11B H 0.592645 0.697540 0.567554 0.065 Uiso 1 1 calc R U . . .
C12 C 0.8357(3) 0.63622(11) 0.5819(3) 0.0416(6) Uani 1 1 d . . . . .
H12 H 0.857640 0.658310 0.663285 0.050 Uiso 1 1 calc R U . . .
C13 C 0.9884(3) 0.61403(12) 0.5607(3) 0.0430(6) Uani 1 1 d . . . . .
C14 C 1.1305(4) 0.63084(15) 0.6365(4) 0.0581(9) Uani 1 1 d . . . . .
H14 H 1.134364 0.655768 0.703866 0.070 Uiso 1 1 calc R U . . .
C15 C 1.2680(4) 0.61068(18) 0.6127(5) 0.0710(11) Uani 1 1 d . . . . .
H15 H 1.363500 0.622521 0.663764 0.085 Uiso 1 1 calc R U . . .
C16 C 1.2649(4) 0.57384(17) 0.5157(5) 0.0691(11) Uani 1 1 d . . . . .
H16 H 1.357585 0.560405 0.500849 0.083 Uiso 1 1 calc R U . . .
C17 C 1.1244(5) 0.55671(17) 0.4401(5) 0.0688(10) Uani 1 1 d . . . . .
H17 H 1.121487 0.531764 0.372965 0.083 Uiso 1 1 calc R U . . .
C18 C 0.9869(4) 0.57637(14) 0.4631(4) 0.0559(8) Uani 1 1 d . . . . .
H18 H 0.891912 0.564074 0.412185 0.067 Uiso 1 1 calc R U . . .
C19 C 0.7318(3) 0.59176(11) 0.6044(3) 0.0404(6) Uani 1 1 d . . . . .
C20 C 0.7507(3) 0.56918(11) 0.7440(3) 0.0416(6) Uani 1 1 d . . . . .
C21 C 0.6522(4) 0.52935(14) 0.7612(4) 0.0533(8) Uani 1 1 d . . . . .
H21 H 0.577997 0.517273 0.686257 0.064 Uiso 1 1 calc R U . . .
C22 C 0.6624(5) 0.50722(14) 0.8879(4) 0.0612(9) Uani 1 1 d . . . . .
H22 H 0.594205 0.480927 0.898598 0.073 Uiso 1 1 calc R U . . .
C23 C 0.7734(4) 0.52424(14) 0.9971(3) 0.0544(8) Uani 1 1 d . . . . .
C24 C 0.8724(5) 0.56360(17) 0.9835(4) 0.0681(10) Uani 1 1 d . . . . .
H24 H 0.946972 0.575191 1.058842 0.082 Uiso 1 1 calc R U . . .
C25 C 0.8608(4) 0.58595(15) 0.8571(4) 0.0585(9) Uani 1 1 d . . . . .
H25 H 0.928102 0.612718 0.847779 0.070 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
C8 N1 C7 123.8(3) . . ?
C8 N1 C11 114.2(3) . . ?
C11 N1 C7 121.9(3) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C6 119.9(5) . . ?
C6 C1 H1 120.1 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(6) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 118.8(4) . . ?
C1 C6 C7 119.4(4) . . ?
C5 C6 C7 121.7(4) . . ?
N1 C7 C6 114.1(4) . . ?
N1 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O1 C8 N1 127.6(4) . . ?
O1 C8 C9 124.6(4) . . ?
N1 C8 C9 107.7(3) . . ?
F1 C9 C8 108.3(3) . . ?
F1 C9 C10 112.2(3) . . ?
F2 C9 F1 105.6(4) . . ?
F2 C9 C8 111.9(3) . . ?
F2 C9 C10 113.8(3) . . ?
C10 C9 C8 105.1(3) . . ?
C9 C10 H10 108.1 . . ?
C9 C10 C11 102.8(3) . . ?
C9 C10 C12 115.2(3) . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C12 C10 C11 114.4(2) . . ?
N1 C11 C10 103.5(3) . . ?
N1 C11 H11A 111.1 . . ?
N1 C11 H11B 111.1 . . ?
C10 C11 H11A 111.1 . . ?
C10 C11 H11B 111.1 . . ?
H11A C11 H11B 109.0 . . ?
C10 C12 H12 109.1 . . ?
C13 C12 C10 112.0(2) . . ?
C13 C12 H12 109.1 . . ?
C19 C12 C10 109.1(3) . . ?
C19 C12 H12 109.1 . . ?
C19 C12 C13 108.5(2) . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 C18 118.4(3) . . ?
C18 C13 C12 120.1(3) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
O2 C19 C12 120.0(3) . . ?
O2 C19 C20 120.3(3) . . ?
C20 C19 C12 119.7(3) . . ?
C21 C20 C19 118.1(3) . . ?
C21 C20 C25 118.1(3) . . ?
C25 C20 C19 123.7(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 Br1 118.2(3) . . ?
C22 C23 C24 120.9(3) . . ?
C24 C23 Br1 120.8(3) . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
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
Br1 C23 1.895(3) . ?
F1 C9 1.368(5) . ?
F2 C9 1.347(4) . ?
O1 C8 1.227(5) . ?
O2 C19 1.213(4) . ?
N1 C7 1.462(5) . ?
N1 C8 1.321(5) . ?
N1 C11 1.460(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(8) . ?
C1 C6 1.372(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.337(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(6) . ?
C6 C7 1.496(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.527(6) . ?
C9 C10 1.512(5) . ?
C10 H10 0.9800 . ?
C10 C11 1.544(5) . ?
C10 C12 1.532(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9800 . ?
C12 C13 1.521(4) . ?
C12 C19 1.519(4) . ?
C13 C14 1.376(5) . ?
C13 C18 1.381(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.494(4) . ?
C20 C21 1.382(4) . ?
C20 C25 1.383(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.364(6) . ?
C23 C24 1.367(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(5) . ?
C25 H25 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
Br1 C23 C24 C25 179.5(3) . . . . ?
F1 C9 C10 C11 93.1(4) . . . . ?
F1 C9 C10 C12 -31.9(4) . . . . ?
F2 C9 C10 C11 -147.1(4) . . . . ?
F2 C9 C10 C12 87.9(4) . . . . ?
O1 C8 C9 F1 73.2(5) . . . . ?
O1 C8 C9 F2 -42.8(6) . . . . ?
O1 C8 C9 C10 -166.8(4) . . . . ?
O2 C19 C20 C21 -2.6(4) . . . . ?
O2 C19 C20 C25 177.6(3) . . . . ?
N1 C8 C9 F1 -104.4(4) . . . . ?
N1 C8 C9 F2 139.6(4) . . . . ?
N1 C8 C9 C10 15.7(4) . . . . ?
C1 C2 C3 C4 1.0(10) . . . . ?
C1 C6 C7 N1 -128.8(4) . . . . ?
C2 C1 C6 C5 0.5(7) . . . . ?
C2 C1 C6 C7 -176.5(4) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C4 C5 C6 C1 0.3(7) . . . . ?
C4 C5 C6 C7 177.2(4) . . . . ?
C5 C6 C7 N1 54.3(5) . . . . ?
C6 C1 C2 C3 -1.2(9) . . . . ?
C7 N1 C8 O1 -0.1(7) . . . . ?
C7 N1 C8 C9 177.3(4) . . . . ?
C7 N1 C11 C10 167.0(3) . . . . ?
C8 N1 C7 C6 -95.7(5) . . . . ?
C8 N1 C11 C10 -16.4(4) . . . . ?
C8 C9 C10 C11 -24.3(4) . . . . ?
C8 C9 C10 C12 -149.4(3) . . . . ?
C9 C10 C11 N1 24.4(4) . . . . ?
C9 C10 C12 C13 -62.8(3) . . . . ?
C9 C10 C12 C19 177.1(3) . . . . ?
C10 C12 C13 C14 112.0(3) . . . . ?
C10 C12 C13 C18 -67.6(4) . . . . ?
C10 C12 C19 O2 27.9(4) . . . . ?
C10 C12 C19 C20 -153.6(2) . . . . ?
C11 N1 C7 C6 80.6(5) . . . . ?
C11 N1 C8 O1 -176.7(5) . . . . ?
C11 N1 C8 C9 0.7(5) . . . . ?
C11 C10 C12 C13 178.4(3) . . . . ?
C11 C10 C12 C19 58.3(3) . . . . ?
C12 C10 C11 N1 150.0(3) . . . . ?
C12 C13 C14 C15 -178.5(3) . . . . ?
C12 C13 C18 C17 178.3(3) . . . . ?
C12 C19 C20 C21 178.9(3) . . . . ?
C12 C19 C20 C25 -1.0(4) . . . . ?
C13 C12 C19 O2 -94.4(3) . . . . ?
C13 C12 C19 C20 84.2(3) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C14 C13 C18 C17 -1.2(5) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C17 C18 C13 1.0(6) . . . . ?
C18 C13 C14 C15 1.0(5) . . . . ?
C19 C12 C13 C14 -127.5(3) . . . . ?
C19 C12 C13 C18 52.9(4) . . . . ?
C19 C20 C21 C22 -179.2(3) . . . . ?
C19 C20 C25 C24 179.9(3) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
C21 C20 C25 C24 0.1(5) . . . . ?
C21 C22 C23 Br1 -178.9(3) . . . . ?
C21 C22 C23 C24 1.4(6) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C23 C24 C25 C20 0.0(6) . . . . ?
C25 C20 C21 C22 0.6(5) . . . . ?
