#------------------------------------------------------------------------------
#$Date: 2022-08-06 15:03:19 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/87/7158747.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_7158747
loop_
_publ_author_name
'Iwai, Kento'
'Mukaijo, Yusuke'
'Asahara, Haruyasu'
'Nishiwaki, Nagatoshi'
_publ_section_title
;
 A new approach to 10-arylated
 5H-dibenzo[b,f]azepines using syn-selective
 hydrohalogenation of ethynylaniline.
;
_journal_issue                   28
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5543
_journal_page_last               5550
_journal_paper_doi               10.1039/d2ob00950a
_journal_volume                  20
_journal_year                    2022
_chemical_formula_moiety         'C16 H13 Br2 N1 O1'
_chemical_formula_sum            'C16 H13 Br2 N O'
_chemical_formula_weight         395.07
_chemical_melting_point          389.1(3)
_chemical_name_systematic
E-1-(2-acetylaminophenyl)-1-bromo-2-(2-bromophenyl)ethene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-08 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                106.052(2)
_cell_angle_beta                 102.529(2)
_cell_angle_gamma                106.772(2)
_cell_formula_units_Z            4
_cell_length_a                   9.9894(2)
_cell_length_b                   11.4609(3)
_cell_length_c                   14.7673(4)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.4400
_cell_measurement_theta_min      2.0200
_cell_volume                     1472.53(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16132
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         1.992
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.499
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.116
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane'
_exptl_crystal_size_max          0.592
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0486P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4651
_reflns_number_total             5481
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob00950a2.cif
_cod_data_source_block           5_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '388.8-389.5' was changed
to '389.1(3)' -- 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 7158747--7158749.cif.
;
_cod_original_formula_sum        'C16 H13 Br2 N1 O1'
_cod_database_code               7158747
_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.
;
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 0.1727(3) 0.0649(3) 0.6607(2) 0.0150(6) Uani 1 1 d . . . . .
C2 C 0.0759(3) -0.0323(3) 0.6819(2) 0.0151(6) Uani 1 1 d . . . . .
C3 C 0.0048(3) -0.1575(3) 0.6084(2) 0.0182(7) Uani 1 1 d . . . . .
H1 H -0.062991 -0.223856 0.620689 0.022 Uiso 1 1 calc R U . . .
C4 C 0.0318(3) -0.1866(3) 0.5175(2) 0.0224(7) Uani 1 1 d . . . . .
H2 H -0.016321 -0.272430 0.468792 0.027 Uiso 1 1 calc R U . . .
C5 C 0.1282(3) -0.0906(3) 0.4987(2) 0.0236(7) Uani 1 1 d . . . . .
H3 H 0.146798 -0.110071 0.436889 0.028 Uiso 1 1 calc R U . . .
C6 C 0.1982(3) 0.0348(3) 0.5698(2) 0.0190(7) Uani 1 1 d . . . . .
H4 H 0.264436 0.100849 0.556258 0.023 Uiso 1 1 calc R U . . .
N1 N 0.2505(3) 0.1950(2) 0.73152(18) 0.0163(5) Uani 1 1 d . . . . .
H5 H 0.347646 0.224471 0.751698 0.020 Uiso 1 1 calc R U . . .
C7 C 0.1848(3) 0.2765(3) 0.7699(2) 0.0170(6) Uani 1 1 d . . . . .
O1 O 0.0508(2) 0.24449(19) 0.74853(15) 0.0212(5) Uani 1 1 d . . . . .
C8 C 0.2927(3) 0.4087(3) 0.8424(2) 0.0235(7) Uani 1 1 d . . . . .
H6 H 0.248294 0.474327 0.840563 0.035 Uiso 1 1 calc R U . . .
H7 H 0.382767 0.431509 0.824056 0.035 Uiso 1 1 calc R U . . .
H8 H 0.317160 0.406513 0.909662 0.035 Uiso 1 1 calc R U . . .
C9 C 0.0567(3) -0.0068(3) 0.7807(2) 0.0157(6) Uani 1 1 d . . . . .
Br1 Br -0.14477(3) -0.04591(3) 0.77811(2) 0.02509(10) Uani 1 1 d . . . . .
C10 C 0.1590(3) 0.0321(3) 0.8690(2) 0.0173(7) Uani 1 1 d . . . . .
H9 H 0.129517 0.050285 0.926694 0.021 Uiso 1 1 calc R U . . .
C13 C 0.5761(4) 0.1618(3) 0.9803(2) 0.0271(8) Uani 1 1 d . . . . .
H10 H 0.652041 0.231311 1.035804 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3154(3) 0.0487(3) 0.8827(2) 0.0161(6) Uani 1 1 d . . . . .
C12 C 0.4303(3) 0.1483(3) 0.9640(2) 0.0186(7) Uani 1 1 d . . . . .
C14 C 0.6095(4) 0.0716(4) 0.9136(3) 0.0297(8) Uani 1 1 d . . . . .
H11 H 0.709620 0.080362 0.923140 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5005(4) -0.0296(3) 0.8346(2) 0.0254(8) Uani 1 1 d . . . . .
H12 H 0.524503 -0.092152 0.790590 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3544(3) -0.0409(3) 0.8187(2) 0.0185(7) Uani 1 1 d . . . . .
H13 H 0.279317 -0.111073 0.763082 0.022 Uiso 1 1 calc R U . . .
Br2 Br 0.38597(4) 0.27011(3) 1.05804(2) 0.02756(10) Uani 1 1 d . . . . .
C17 C 0.8669(3) 0.4775(3) 0.8314(2) 0.0170(7) Uani 1 1 d . . . . .
C18 C 0.9420(3) 0.5717(3) 0.7979(2) 0.0165(6) Uani 1 1 d . . . . .
C19 C 1.0102(3) 0.7016(3) 0.8623(2) 0.0202(7) Uani 1 1 d . . . . .
H14 H 1.064710 0.765386 0.840947 0.024 Uiso 1 1 calc R U . . .
C20 C 0.9993(3) 0.7388(3) 0.9571(2) 0.0244(7) Uani 1 1 d . . . . .
H15 H 1.042868 0.828290 0.999556 0.029 Uiso 1 1 calc R U . . .
C21 C 0.9249(3) 0.6456(3) 0.9897(2) 0.0275(8) Uani 1 1 d . . . . .
H16 H 0.919693 0.670850 1.055398 0.033 Uiso 1 1 calc R U . . .
C22 C 0.8580(3) 0.5158(3) 0.9274(2) 0.0218(7) Uani 1 1 d . . . . .
H17 H 0.805628 0.452483 0.949998 0.026 Uiso 1 1 calc R U . . .
N2 N 0.8026(3) 0.3432(2) 0.76876(18) 0.0178(6) Uani 1 1 d . . . . .
H18 H 0.860237 0.306815 0.745031 0.021 Uiso 1 1 calc R U . . .
C23 C 0.6578(3) 0.2676(3) 0.7431(2) 0.0183(7) Uani 1 1 d . . . . .
O2 O 0.5703(2) 0.3101(2) 0.77438(16) 0.0224(5) Uani 1 1 d . . . . .
C24 C 0.6121(3) 0.1310(3) 0.6718(2) 0.0229(7) Uani 1 1 d . . . . .
H19 H 0.521048 0.075207 0.676788 0.034 Uiso 1 1 calc R U . . .
H20 H 0.690430 0.097457 0.688051 0.034 Uiso 1 1 calc R U . . .
H21 H 0.594806 0.130698 0.603829 0.034 Uiso 1 1 calc R U . . .
C25 C 0.9426(3) 0.5378(3) 0.6933(2) 0.0167(6) Uani 1 1 d . . . . .
C26 C 0.8271(3) 0.4881(3) 0.6101(2) 0.0169(6) Uani 1 1 d . . . . .
H22 H 0.846411 0.468074 0.548551 0.020 Uiso 1 1 calc R U . . .
C27 C 0.6721(3) 0.4617(3) 0.6061(2) 0.0164(6) Uani 1 1 d . . . . .
C28 C 0.5574(3) 0.3546(3) 0.5302(2) 0.0166(6) Uani 1 1 d . . . . .
C29 C 0.4108(3) 0.3297(3) 0.5224(2) 0.0199(7) Uani 1 1 d . . . . .
H23 H 0.334757 0.255914 0.470049 0.024 Uiso 1 1 calc R U . . .
C30 C 0.3767(3) 0.4155(3) 0.5934(2) 0.0184(7) Uani 1 1 d . . . . .
H24 H 0.276536 0.399158 0.589753 0.022 Uiso 1 1 calc R U . . .
C31 C 0.4851(3) 0.5217(3) 0.6673(2) 0.0213(7) Uani 1 1 d . . . . .
H25 H 0.460482 0.579630 0.714687 0.026 Uiso 1 1 calc R U . . .
C32 C 0.6322(3) 0.5462(3) 0.6741(2) 0.0185(7) Uani 1 1 d . . . . .
H26 H 0.707004 0.621611 0.725679 0.022 Uiso 1 1 calc R U . . .
Br3 Br 0.60092(3) 0.23429(3) 0.43440(2) 0.02312(10) Uani 1 1 d . . . . .
Br4 Br 1.13539(3) 0.57968(3) 0.67916(2) 0.02240(10) 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 0.0033 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 120.1(3) . . ?
C6 C1 N1 118.0(3) . . ?
C2 C1 N1 121.9(3) . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C9 120.3(3) . . ?
C1 C2 C9 121.4(3) . . ?
C4 C3 C2 121.2(3) . . ?
C5 C4 C3 119.8(3) . . ?
C4 C5 C6 120.1(3) . . ?
C5 C6 C1 120.7(3) . . ?
C7 N1 C1 124.5(2) . . ?
O1 C7 N1 123.1(3) . . ?
O1 C7 C8 123.3(3) . . ?
N1 C7 C8 113.6(3) . . ?
C10 C9 C2 128.4(3) . . ?
C10 C9 Br1 117.2(2) . . ?
C2 C9 Br1 114.3(2) . . ?
C9 C10 C11 124.2(3) . . ?
C12 C13 C14 118.5(3) . . ?
C12 C11 C16 116.6(3) . . ?
C12 C11 C10 121.9(3) . . ?
C16 C11 C10 121.3(3) . . ?
C13 C12 C11 122.7(3) . . ?
C13 C12 Br2 118.0(2) . . ?
C11 C12 Br2 119.3(2) . . ?
C15 C14 C13 120.9(3) . . ?
C14 C15 C16 119.8(3) . . ?
C15 C16 C11 121.4(3) . . ?
C22 C17 C18 119.6(3) . . ?
C22 C17 N2 120.1(3) . . ?
C18 C17 N2 120.3(3) . . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 C25 119.1(3) . . ?
C17 C18 C25 121.6(3) . . ?
C20 C19 C18 120.7(3) . . ?
C21 C20 C19 119.8(3) . . ?
C22 C21 C20 120.4(3) . . ?
C21 C22 C17 120.2(3) . . ?
C23 N2 C17 124.2(2) . . ?
O2 C23 N2 122.1(3) . . ?
O2 C23 C24 122.7(3) . . ?
N2 C23 C24 115.2(3) . . ?
C26 C25 C18 128.1(3) . . ?
C26 C25 Br4 117.2(2) . . ?
C18 C25 Br4 114.7(2) . . ?
C25 C26 C27 125.3(3) . . ?
C28 C27 C32 116.9(3) . . ?
C28 C27 C26 121.0(3) . . ?
C32 C27 C26 122.0(3) . . ?
C29 C28 C27 122.4(3) . . ?
C29 C28 Br3 117.7(2) . . ?
C27 C28 Br3 119.9(2) . . ?
C28 C29 C30 118.5(3) . . ?
C31 C30 C29 120.7(3) . . ?
C30 C31 C32 120.2(3) . . ?
C31 C32 C27 121.2(3) . . ?
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 C6 1.389(4) . ?
C1 C2 1.405(4) . ?
C1 N1 1.427(4) . ?
C2 C3 1.398(4) . ?
C2 C9 1.473(4) . ?
C3 C4 1.396(4) . ?
C4 C5 1.374(5) . ?
C5 C6 1.387(4) . ?
N1 C7 1.358(4) . ?
C7 O1 1.223(3) . ?
C7 C8 1.505(4) . ?
C9 C10 1.335(4) . ?
C9 Br1 1.921(3) . ?
C10 C11 1.479(4) . ?
C13 C12 1.379(4) . ?
C13 C14 1.389(5) . ?
C11 C12 1.396(4) . ?
C11 C16 1.399(4) . ?
C12 Br2 1.904(3) . ?
C14 C15 1.366(5) . ?
C15 C16 1.388(4) . ?
C17 C22 1.394(4) . ?
C17 C18 1.402(4) . ?
C17 N2 1.421(4) . ?
C18 C19 1.391(4) . ?
C18 C25 1.486(4) . ?
C19 C20 1.384(4) . ?
C20 C21 1.382(5) . ?
C21 C22 1.381(5) . ?
N2 C23 1.358(4) . ?
C23 O2 1.230(3) . ?
C23 C24 1.495(4) . ?
C25 C26 1.336(4) . ?
C25 Br4 1.918(3) . ?
C26 C27 1.474(4) . ?
C27 C28 1.395(4) . ?
C27 C32 1.402(4) . ?
C28 C29 1.380(4) . ?
C28 Br3 1.904(3) . ?
C29 C30 1.400(4) . ?
C30 C31 1.356(4) . ?
C31 C32 1.389(4) . ?
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
C6 C1 C2 C3 -1.4(4) . . . . ?
N1 C1 C2 C3 -179.6(2) . . . . ?
C6 C1 C2 C9 174.4(3) . . . . ?
N1 C1 C2 C9 -3.8(4) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C9 C2 C3 C4 -174.2(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
N1 C1 C6 C5 178.7(3) . . . . ?
C6 C1 N1 C7 120.9(3) . . . . ?
C2 C1 N1 C7 -60.9(4) . . . . ?
C1 N1 C7 O1 1.6(4) . . . . ?
C1 N1 C7 C8 -179.4(3) . . . . ?
C3 C2 C9 C10 117.7(3) . . . . ?
C1 C2 C9 C10 -58.0(4) . . . . ?
C3 C2 C9 Br1 -58.2(3) . . . . ?
C1 C2 C9 Br1 126.1(2) . . . . ?
C2 C9 C10 C11 -4.5(5) . . . . ?
Br1 C9 C10 C11 171.3(2) . . . . ?
C9 C10 C11 C12 144.1(3) . . . . ?
C9 C10 C11 C16 -40.9(4) . . . . ?
C14 C13 C12 C11 -0.9(5) . . . . ?
C14 C13 C12 Br2 178.4(2) . . . . ?
C16 C11 C12 C13 1.9(4) . . . . ?
C10 C11 C12 C13 177.2(3) . . . . ?
C16 C11 C12 Br2 -177.4(2) . . . . ?
C10 C11 C12 Br2 -2.1(4) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C13 C14 C15 C16 1.8(5) . . . . ?
C14 C15 C16 C11 -0.7(5) . . . . ?
C12 C11 C16 C15 -1.1(4) . . . . ?
C10 C11 C16 C15 -176.4(3) . . . . ?
C22 C17 C18 C19 1.9(4) . . . . ?
N2 C17 C18 C19 -176.9(3) . . . . ?
C22 C17 C18 C25 -174.1(3) . . . . ?
N2 C17 C18 C25 7.0(4) . . . . ?
C17 C18 C19 C20 -2.6(4) . . . . ?
C25 C18 C19 C20 173.5(3) . . . . ?
C18 C19 C20 C21 2.5(5) . . . . ?
C19 C20 C21 C22 -1.7(5) . . . . ?
C20 C21 C22 C17 1.0(5) . . . . ?
C18 C17 C22 C21 -1.1(4) . . . . ?
N2 C17 C22 C21 177.7(3) . . . . ?
C22 C17 N2 C23 57.4(4) . . . . ?
C18 C17 N2 C23 -123.8(3) . . . . ?
C17 N2 C23 O2 -1.3(4) . . . . ?
C17 N2 C23 C24 176.7(3) . . . . ?
C19 C18 C25 C26 -116.1(3) . . . . ?
C17 C18 C25 C26 59.9(4) . . . . ?
C19 C18 C25 Br4 60.6(3) . . . . ?
C17 C18 C25 Br4 -123.4(3) . . . . ?
C18 C25 C26 C27 2.9(5) . . . . ?
Br4 C25 C26 C27 -173.8(2) . . . . ?
C25 C26 C27 C28 -144.9(3) . . . . ?
C25 C26 C27 C32 38.8(4) . . . . ?
C32 C27 C28 C29 -1.3(4) . . . . ?
C26 C27 C28 C29 -177.8(3) . . . . ?
C32 C27 C28 Br3 -180.0(2) . . . . ?
C26 C27 C28 Br3 3.6(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
Br3 C28 C29 C30 178.7(2) . . . . ?
C28 C29 C30 C31 0.9(4) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C30 C31 C32 C27 -0.8(4) . . . . ?
C28 C27 C32 C31 1.7(4) . . . . ?
C26 C27 C32 C31 178.1(3) . . . . ?
