#------------------------------------------------------------------------------
#$Date: 2021-09-30 05:22:18 +0300 (Thu, 30 Sep 2021) $
#$Revision: 269400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/24/2022479.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022479
loop_
_publ_author_name
'Mason, Helen E.'
'Howard, Judith A. K.'
'Sparkes, Hazel A.'
_publ_section_title
;
 Selected solid-state behaviour of three di-tert-butyl-substituted
 N-salicylideneaniline derivatives: temperature-induced phase
 transitions and chromic behaviour
;
_journal_coeditor_code           WV3002
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              659
_journal_page_last               667
_journal_paper_doi               10.1107/S2053229621008780
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C21 H26 Br N O'
_chemical_formula_moiety         'C21 H26 Br N O'
_chemical_formula_sum            'C21 H26 Br N O'
_chemical_formula_weight         388.34
_chemical_name_systematic
;
(E)-6-{[(4-Bromophenyl)imino]methyl}-2,4-di-tert-butylphenol
;
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6950(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8028(3)
_cell_length_b                   10.55679(16)
_cell_length_c                   10.21910(18)
_cell_measurement_reflns_used    11397
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.3620
_cell_measurement_theta_min      3.0180
_cell_volume                     1919.74(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3620
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28980
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.873
_diffrn_reflns_theta_min         2.979
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4570
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0309
_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)+(0.0278P)²+1.2083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                3604
_reflns_number_total             4570
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wv3002sup1.cif
_cod_data_source_block           3_150K
_cod_database_code               2022479
_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_min   0.565
_shelx_estimated_absorpt_t_max   0.900
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_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 -0.13644(2) 0.44578(2) -0.29000(2) 0.03480(8) Uani d 1 . .
O O1 0.18011(8) 0.01007(13) 0.15556(14) 0.0295(3) Uani d 1 . .
N N1 0.11607(9) 0.20340(15) 0.03813(16) 0.0277(4) Uani d 1 . .
C C1 0.23231(10) 0.09145(17) 0.20655(18) 0.0230(4) Uani d 1 . .
C C2 0.28925(10) 0.04754(16) 0.29343(17) 0.0217(4) Uani d 1 . .
C C3 0.34096(10) 0.13632(17) 0.34049(17) 0.0232(4) Uani d 1 . .
H H3 0.379382 0.107662 0.399830 0.028 Uiso calc 1 . .
C C4 0.34061(10) 0.26494(17) 0.30686(18) 0.0247(4) Uani d 1 . .
C C5 0.28326(11) 0.30457(17) 0.22279(19) 0.0271(4) Uani d 1 . .
H H5 0.280656 0.391310 0.198318 0.032 Uiso calc 1 . .
C C6 0.22892(10) 0.22080(17) 0.17262(18) 0.0247(4) Uani d 1 . .
C C7 0.16923(11) 0.27128(18) 0.08793(19) 0.0291(4) Uani d 1 . .
H H7 0.169624 0.359268 0.068451 0.035 Uiso calc 1 . .
C C8 0.05884(10) 0.26217(18) -0.04112(18) 0.0261(4) Uani d 1 . .
C C9 0.07027(11) 0.3727(2) -0.1113(2) 0.0353(5) Uani d 1 . .
H H9 0.118509 0.411234 -0.109202 0.042 Uiso calc 1 . .
C C10 0.01216(12) 0.4273(2) -0.1843(2) 0.0350(5) Uani d 1 . .
H H10 0.020081 0.503480 -0.231393 0.042 Uiso calc 1 . .
C C11 -0.05743(10) 0.36977(18) -0.18789(18) 0.0259(4) Uani d 1 . .
C C12 -0.07008(11) 0.25848(19) -0.1214(2) 0.0298(4) Uani d 1 . .
H H12 -0.118098 0.219178 -0.125727 0.036 Uiso calc 1 . .
C C13 -0.01139(11) 0.20496(19) -0.0481(2) 0.0305(4) Uani d 1 . .
H H13 -0.019370 0.128141 -0.002171 0.037 Uiso calc 1 . .
C C14 0.29426(11) -0.09316(17) 0.33386(18) 0.0249(4) Uani d 1 . .
C C15 0.36176(12) -0.11911(19) 0.4261(2) 0.0350(5) Uani d 1 . .
H H15A 0.356928 -0.069418 0.506412 0.052 Uiso calc 1 . .
H H15B 0.408107 -0.095073 0.383036 0.052 Uiso calc 1 . .
H H15C 0.363476 -0.209480 0.447938 0.052 Uiso calc 1 . .
C C16 0.30344(12) -0.17599(18) 0.2111(2) 0.0333(5) Uani d 1 . .
H H16A 0.350575 -0.154139 0.169403 0.050 Uiso calc 1 . .
H H16B 0.261165 -0.160990 0.149506 0.050 Uiso calc 1 . .
H H16C 0.304431 -0.265514 0.236523 0.050 Uiso calc 1 . .
C C17 0.22318(12) -0.13215(19) 0.4055(2) 0.0324(4) Uani d 1 . .
H H17A 0.178929 -0.118533 0.347883 0.049 Uiso calc 1 . .
H H17B 0.218775 -0.080873 0.484829 0.049 Uiso calc 1 . .
H H17C 0.226510 -0.221911 0.429418 0.049 Uiso calc 1 . .
C C18 0.40013(11) 0.35767(18) 0.36040(18) 0.0291(4) Uani d 1 . .
C C19 0.4498(3) 0.3960(7) 0.2547(5) 0.0518(15) Uani d 0.535(6) A 1
H H19A 0.419730 0.434848 0.183550 0.078 Uiso calc 0.535(6) A 1
H H19B 0.475817 0.321328 0.221553 0.078 Uiso calc 0.535(6) A 1
H H19C 0.486796 0.457267 0.288735 0.078 Uiso calc 0.535(6) A 1
C C20 0.4414(3) 0.3089(5) 0.4809(5) 0.060(2) Uani d 0.535(6) A 1
H H20A 0.475916 0.374283 0.514732 0.091 Uiso calc 0.535(6) A 1
H H20B 0.470091 0.233045 0.458459 0.091 Uiso calc 0.535(6) A 1
H H20C 0.405219 0.287585 0.547793 0.091 Uiso calc 0.535(6) A 1
C C21 0.3570(3) 0.4798(5) 0.4092(7) 0.0605(17) Uani d 0.535(6) A 1
H H21A 0.318837 0.454594 0.471226 0.091 Uiso calc 0.535(6) A 1
H H21B 0.332704 0.522462 0.334007 0.091 Uiso calc 0.535(6) A 1
H H21C 0.392898 0.537745 0.452383 0.091 Uiso calc 0.535(6) A 1
C C19A 0.4198(4) 0.4608(6) 0.2615(5) 0.0440(15) Uani d 0.465(6) A 2
H H19D 0.377474 0.519708 0.250993 0.066 Uiso calc 0.465(6) A 2
H H19E 0.429930 0.421559 0.176886 0.066 Uiso calc 0.465(6) A 2
H H19F 0.464424 0.506986 0.293242 0.066 Uiso calc 0.465(6) A 2
C C21A 0.3786(4) 0.4101(8) 0.4865(6) 0.066(2) Uani d 0.465(6) A 2
H H21D 0.419622 0.462612 0.522576 0.099 Uiso calc 0.465(6) A 2
H H21E 0.368431 0.340814 0.547262 0.099 Uiso calc 0.465(6) A 2
H H21F 0.333324 0.462071 0.474067 0.099 Uiso calc 0.465(6) A 2
C C20A 0.4783(3) 0.2852(5) 0.3802(8) 0.057(2) Uani d 0.465(6) A 2
H H20D 0.517875 0.346325 0.403387 0.086 Uiso calc 0.465(6) A 2
H H20E 0.490672 0.242011 0.298699 0.086 Uiso calc 0.465(6) A 2
H H20F 0.474232 0.222698 0.450517 0.086 Uiso calc 0.465(6) A 2
H H1 0.1492(12) 0.054(2) 0.109(2) 0.058(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'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 H1 . . 107.2(18) ?
C7 N1 C8 . . 119.33(17) ?
O1 C1 C2 . . 120.40(16) ?
O1 C1 C6 . . 119.64(16) ?
C2 C1 C6 . . 119.96(16) ?
C1 C2 C14 . . 121.40(15) ?
C3 C2 C1 . . 117.00(16) ?
C3 C2 C14 . . 121.59(16) ?
C2 C3 H3 . . 117.6 ?
C2 C3 C4 . . 124.81(17) ?
C4 C3 H3 . . 117.6 ?
C3 C4 C18 . . 122.27(16) ?
C5 C4 C3 . . 116.40(16) ?
C5 C4 C18 . . 121.33(16) ?
C4 C5 H5 . . 119.1 ?
C4 C5 C6 . . 121.89(17) ?
C6 C5 H5 . . 119.1 ?
C1 C6 C7 . . 121.83(16) ?
C5 C6 C1 . . 119.92(16) ?
C5 C6 C7 . . 118.24(17) ?
N1 C7 C6 . . 123.42(18) ?
N1 C7 H7 . . 118.3 ?
C6 C7 H7 . . 118.3 ?
C9 C8 N1 . . 123.13(17) ?
C9 C8 C13 . . 118.99(17) ?
C13 C8 N1 . . 117.89(17) ?
C8 C9 H9 . . 119.7 ?
C10 C9 C8 . . 120.68(18) ?
C10 C9 H9 . . 119.7 ?
C9 C10 H10 . . 120.4 ?
C11 C10 C9 . . 119.19(19) ?
C11 C10 H10 . . 120.4 ?
C10 C11 Br1 . . 118.52(15) ?
C12 C11 Br1 . . 120.01(14) ?
C12 C11 C10 . . 121.45(18) ?
C11 C12 H12 . . 120.6 ?
C11 C12 C13 . . 118.77(18) ?
C13 C12 H12 . . 120.6 ?
C8 C13 H13 . . 119.6 ?
C12 C13 C8 . . 120.89(18) ?
C12 C13 H13 . . 119.6 ?
C15 C14 C2 . . 112.05(15) ?
C15 C14 C16 . . 107.42(16) ?
C15 C14 C17 . . 107.54(16) ?
C16 C14 C2 . . 109.56(15) ?
C17 C14 C2 . . 110.08(15) ?
C17 C14 C16 . . 110.13(16) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15B . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C14 C17 H17A . . 109.5 ?
C14 C17 H17B . . 109.5 ?
C14 C17 H17C . . 109.5 ?
H17A C17 H17B . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C4 C18 C21 . . 107.2(2) ?
C4 C18 C19A . . 112.8(2) ?
C4 C18 C20A . . 109.3(2) ?
C19 C18 C4 . . 109.7(2) ?
C19 C18 C20 . . 113.8(3) ?
C19 C18 C21 . . 108.3(4) ?
C20 C18 C4 . . 112.9(2) ?
C20 C18 C21 . . 104.5(3) ?
C19A C18 C20A . . 102.1(3) ?
C21A C18 C4 . . 111.1(3) ?
C21A C18 C19A . . 112.5(4) ?
C21A C18 C20A . . 108.7(4) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19B . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C18 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
C18 C21 H21C . . 109.5 ?
H21A C21 H21B . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C18 C19A H19D . . 109.5 ?
C18 C19A H19E . . 109.5 ?
C18 C19A H19F . . 109.5 ?
H19D C19A H19E . . 109.5 ?
H19D C19A H19F . . 109.5 ?
H19E C19A H19F . . 109.5 ?
C18 C21A H21D . . 109.5 ?
C18 C21A H21E . . 109.5 ?
C18 C21A H21F . . 109.5 ?
H21D C21A H21E . . 109.5 ?
H21D C21A H21F . . 109.5 ?
H21E C21A H21F . . 109.5 ?
C18 C20A H20D . . 109.5 ?
C18 C20A H20E . . 109.5 ?
C18 C20A H20F . . 109.5 ?
H20D C20A H20E . . 109.5 ?
H20D C20A H20F . . 109.5 ?
H20E C20A H20F . . 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
Br1 C11 . 1.9039(18) ?
O1 C1 . 1.358(2) ?
O1 H1 . 0.855(10) ?
N1 C7 . 1.280(2) ?
N1 C8 . 1.425(2) ?
C1 C2 . 1.406(2) ?
C1 C6 . 1.410(3) ?
C2 C3 . 1.390(2) ?
C2 C14 . 1.544(2) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.401(3) ?
C4 C5 . 1.380(3) ?
C4 C18 . 1.532(2) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.397(3) ?
C6 C7 . 1.452(2) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.388(3) ?
C8 C13 . 1.388(3) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.383(3) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.379(3) ?
C11 C12 . 1.379(3) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.388(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.530(3) ?
C14 C16 . 1.541(3) ?
C14 C17 . 1.537(3) ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 C19 . 1.472(4) ?
C18 C20 . 1.506(4) ?
C18 C21 . 1.588(4) ?
C18 C19A . 1.533(5) ?
C18 C21A . 1.464(5) ?
C18 C20A . 1.595(4) ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C19A H19D . 0.9800 ?
C19A H19E . 0.9800 ?
C19A H19F . 0.9800 ?
C21A H21D . 0.9800 ?
C21A H21E . 0.9800 ?
C21A H21F . 0.9800 ?
C20A H20D . 0.9800 ?
C20A H20E . 0.9800 ?
C20A H20F . 0.9800 ?
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
O1 H1 N1 . 0.855(10) 1.826(15) 2.612(2) 152(3) 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
Br1 C11 C12 C13 . . . . 179.77(15) ?
O1 C1 C2 C3 . . . . 179.43(16) ?
O1 C1 C2 C14 . . . . -0.2(3) ?
O1 C1 C6 C5 . . . . -178.80(17) ?
O1 C1 C6 C7 . . . . 2.4(3) ?
N1 C8 C9 C10 . . . . -178.48(19) ?
N1 C8 C13 C12 . . . . 178.72(18) ?
C1 C2 C3 C4 . . . . -0.5(3) ?
C1 C2 C14 C15 . . . . 178.53(17) ?
C1 C2 C14 C16 . . . . 59.4(2) ?
C1 C2 C14 C17 . . . . -61.8(2) ?
C1 C6 C7 N1 . . . . -0.2(3) ?
C2 C1 C6 C5 . . . . 1.6(3) ?
C2 C1 C6 C7 . . . . -177.22(17) ?
C2 C3 C4 C5 . . . . 1.4(3) ?
C2 C3 C4 C18 . . . . -178.92(17) ?
C3 C2 C14 C15 . . . . -1.1(2) ?
C3 C2 C14 C16 . . . . -120.19(19) ?
C3 C2 C14 C17 . . . . 118.56(19) ?
C3 C4 C5 C6 . . . . -0.7(3) ?
C3 C4 C18 C19 . . . . 109.7(4) ?
C3 C4 C18 C20 . . . . -18.5(4) ?
C3 C4 C18 C21 . . . . -133.0(3) ?
C3 C4 C18 C19A . . . . 145.7(4) ?
C3 C4 C18 C21A . . . . -86.9(4) ?
C3 C4 C18 C20A . . . . 32.9(4) ?
C4 C5 C6 C1 . . . . -0.7(3) ?
C4 C5 C6 C7 . . . . 178.15(18) ?
C5 C4 C18 C19 . . . . -70.7(4) ?
C5 C4 C18 C20 . . . . 161.2(3) ?
C5 C4 C18 C21 . . . . 46.7(4) ?
C5 C4 C18 C19A . . . . -34.6(4) ?
C5 C4 C18 C21A . . . . 92.7(4) ?
C5 C4 C18 C20A . . . . -147.4(3) ?
C5 C6 C7 N1 . . . . -179.02(19) ?
C6 C1 C2 C3 . . . . -1.0(3) ?
C6 C1 C2 C14 . . . . 179.39(17) ?
C7 N1 C8 C9 . . . . 27.0(3) ?
C7 N1 C8 C13 . . . . -153.34(19) ?
C8 N1 C7 C6 . . . . 178.35(17) ?
C8 C9 C10 C11 . . . . -0.7(3) ?
C9 C8 C13 C12 . . . . -1.6(3) ?
C9 C10 C11 Br1 . . . . -179.53(16) ?
C9 C10 C11 C12 . . . . -0.7(3) ?
C10 C11 C12 C13 . . . . 0.9(3) ?
C11 C12 C13 C8 . . . . 0.2(3) ?
C13 C8 C9 C10 . . . . 1.8(3) ?
C14 C2 C3 C4 . . . . 179.08(17) ?
C18 C4 C5 C6 . . . . 179.59(18) ?

_cod_database_fobs_code 2022479
